Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514253/Gau-17824.inp" -scrdir="/scratch/webmo-13362/514253/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17825. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C6H12O2 n-butyl acetate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 4 A4 3 D3 0 C 4 B6 3 A5 6 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 7 D6 0 H 8 B9 2 A8 9 D7 0 H 8 B10 2 A9 9 D8 0 H 4 B11 3 A10 7 D9 0 H 4 B12 3 A11 7 D10 0 H 7 B13 4 A12 6 D11 0 H 7 B14 4 A13 6 D12 0 H 6 B15 5 A14 7 D13 0 H 6 B16 5 A15 7 D14 0 H 5 B17 6 A16 17 D15 0 H 5 B18 6 A17 18 D16 0 H 5 B19 6 A18 18 D17 0 Variables: B1 1.275 B2 1.5 B3 1.5 B4 6.75503 B5 1.54 B6 1.54 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 120. A2 120. A3 68.21941 A4 22.00171 A5 109.47122 A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 0. D2 0. D3 180. D4 0. D5 180. D6 180. D7 120. D8 -120. D9 -120. D10 120. D11 -120. D12 120. D13 120. D14 -120. D15 60. D16 120. D17 -120. 13 tetrahedral angles replaced. The following ModRedundant input section has been read: D 1 2 3 4 S 100 3.6000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(2,3) 1.5 estimate D2E/DX2 ! ! R3 R(2,8) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.5 estimate D2E/DX2 ! ! R5 R(4,7) 1.54 estimate D2E/DX2 ! ! R6 R(4,12) 1.09 estimate D2E/DX2 ! ! R7 R(4,13) 1.09 estimate D2E/DX2 ! ! R8 R(5,6) 1.54 estimate D2E/DX2 ! ! R9 R(5,18) 1.09 estimate D2E/DX2 ! ! R10 R(5,19) 1.09 estimate D2E/DX2 ! ! R11 R(5,20) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.54 estimate D2E/DX2 ! ! R13 R(6,16) 1.09 estimate D2E/DX2 ! ! R14 R(6,17) 1.09 estimate D2E/DX2 ! ! R15 R(7,14) 1.09 estimate D2E/DX2 ! ! R16 R(7,15) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(8,10) 1.09 estimate D2E/DX2 ! ! R19 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A3 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A4 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A7 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A8 A(7,4,12) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,13) 109.4712 estimate D2E/DX2 ! ! A10 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(6,5,19) 109.4712 estimate D2E/DX2 ! ! A13 A(6,5,20) 109.4712 estimate D2E/DX2 ! ! A14 A(18,5,19) 109.4712 estimate D2E/DX2 ! ! A15 A(18,5,20) 109.4712 estimate D2E/DX2 ! ! A16 A(19,5,20) 109.4712 estimate D2E/DX2 ! ! A17 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A18 A(5,6,16) 109.4712 estimate D2E/DX2 ! ! A19 A(5,6,17) 109.4712 estimate D2E/DX2 ! ! A20 A(7,6,16) 109.4712 estimate D2E/DX2 ! ! A21 A(7,6,17) 109.4712 estimate D2E/DX2 ! ! A22 A(16,6,17) 109.4712 estimate D2E/DX2 ! ! A23 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A24 A(4,7,14) 109.4712 estimate D2E/DX2 ! ! A25 A(4,7,15) 109.4712 estimate D2E/DX2 ! ! A26 A(6,7,14) 109.4712 estimate D2E/DX2 ! ! A27 A(6,7,15) 109.4712 estimate D2E/DX2 ! ! A28 A(14,7,15) 109.4712 estimate D2E/DX2 ! ! A29 A(2,8,9) 109.4712 estimate D2E/DX2 ! ! A30 A(2,8,10) 109.4712 estimate D2E/DX2 ! ! A31 A(2,8,11) 109.4712 estimate D2E/DX2 ! ! A32 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A33 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A34 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,8,9) 0.0 estimate D2E/DX2 ! ! D4 D(1,2,8,10) 120.0 estimate D2E/DX2 ! ! D5 D(1,2,8,11) -120.0 estimate D2E/DX2 ! ! D6 D(3,2,8,9) 180.0 estimate D2E/DX2 ! ! D7 D(3,2,8,10) -60.0 estimate D2E/DX2 ! ! D8 D(3,2,8,11) 60.0 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 60.0 estimate D2E/DX2 ! ! D11 D(2,3,4,13) -60.0 estimate D2E/DX2 ! ! D12 D(3,4,7,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,7,14) 60.0 estimate D2E/DX2 ! ! D14 D(3,4,7,15) -60.0 estimate D2E/DX2 ! ! D15 D(12,4,7,6) -60.0 estimate D2E/DX2 ! ! D16 D(12,4,7,14) 180.0 estimate D2E/DX2 ! ! D17 D(12,4,7,15) 60.0 estimate D2E/DX2 ! ! D18 D(13,4,7,6) 60.0 estimate D2E/DX2 ! ! D19 D(13,4,7,14) -60.0 estimate D2E/DX2 ! ! D20 D(13,4,7,15) 180.0 estimate D2E/DX2 ! ! D21 D(18,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(18,5,6,16) -60.0 estimate D2E/DX2 ! ! D23 D(18,5,6,17) 60.0 estimate D2E/DX2 ! ! D24 D(19,5,6,7) -60.0 estimate D2E/DX2 ! ! D25 D(19,5,6,16) 60.0 estimate D2E/DX2 ! ! D26 D(19,5,6,17) 180.0 estimate D2E/DX2 ! ! D27 D(20,5,6,7) 60.0 estimate D2E/DX2 ! ! D28 D(20,5,6,16) 180.0 estimate D2E/DX2 ! ! D29 D(20,5,6,17) -60.0 estimate D2E/DX2 ! ! D30 D(5,6,7,4) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,14) -60.0 estimate D2E/DX2 ! ! D32 D(5,6,7,15) 60.0 estimate D2E/DX2 ! ! D33 D(16,6,7,4) 60.0 estimate D2E/DX2 ! ! D34 D(16,6,7,14) 180.0 estimate D2E/DX2 ! ! D35 D(16,6,7,15) -60.0 estimate D2E/DX2 ! ! D36 D(17,6,7,4) -60.0 estimate D2E/DX2 ! ! D37 D(17,6,7,14) 60.0 estimate D2E/DX2 ! ! D38 D(17,6,7,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 101 Number of steps in this run= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.275000 3 8 0 1.299038 0.000000 2.025000 4 6 0 2.598076 0.000000 1.275000 5 6 0 6.272801 0.000000 2.506476 6 6 0 5.102278 0.000000 1.505738 7 6 0 3.768599 0.000000 2.275738 8 6 0 -1.333679 0.000000 2.045000 9 1 0 -2.162166 0.000000 1.336685 10 1 0 -1.391420 -0.889981 2.671657 11 1 0 -1.391420 0.889981 2.671657 12 1 0 2.655817 0.889981 0.648343 13 1 0 2.655817 -0.889981 0.648343 14 1 0 3.710858 -0.889981 2.902395 15 1 0 3.710858 0.889981 2.902395 16 1 0 5.160018 0.889981 0.879081 17 1 0 5.160018 -0.889981 0.879081 18 1 0 7.216768 0.000000 1.961476 19 1 0 6.215060 0.889981 3.133133 20 1 0 6.215060 -0.889981 3.133133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.275000 0.000000 3 O 2.405852 1.500000 0.000000 4 C 2.894067 2.598076 1.500000 0.000000 5 C 6.755032 6.392540 4.997012 3.875582 0.000000 6 C 5.319820 5.107493 3.838524 2.514809 1.540000 7 C 4.402422 3.899207 2.482257 1.540000 2.514809 8 C 2.441460 1.540000 2.632793 4.006445 7.620466 9 H 2.541985 2.163046 3.528982 4.760642 8.515696 10 H 3.140998 2.163046 2.906681 4.319583 7.717488 11 H 3.140998 2.163046 2.906681 4.319583 7.717488 12 H 2.875026 2.870214 2.127933 1.090000 4.162607 13 H 2.875026 2.870214 2.127933 1.090000 4.162607 14 H 4.794417 4.148609 2.716389 2.163046 2.740870 15 H 4.794417 4.148609 2.716389 2.163046 2.740870 16 H 5.309486 5.251153 4.124605 2.740870 2.163046 17 H 5.309486 5.251153 4.124605 2.740870 2.163046 18 H 7.478578 7.249344 5.918071 4.669429 1.090000 19 H 7.016806 6.547648 5.117353 4.162607 1.090000 20 H 7.016806 6.547648 5.117353 4.162607 1.090000 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 6.458510 5.107493 0.000000 9 H 7.266411 6.004647 1.090000 0.000000 10 H 6.657292 5.251153 1.090000 1.779963 0.000000 11 H 6.657292 5.251153 1.090000 1.779963 1.779963 12 H 2.740870 2.163046 4.319583 4.947609 4.862323 13 H 2.740870 2.163046 4.319583 4.947609 4.524812 14 H 2.163046 1.090000 5.193703 6.142958 5.107493 15 H 2.163046 1.090000 5.193703 6.142958 5.408766 16 H 1.090000 2.163046 6.657292 7.390254 7.021605 17 H 1.090000 2.163046 6.657292 7.390254 6.792251 18 H 2.163046 3.462461 8.550855 9.399722 8.683163 19 H 2.163046 2.740870 7.678513 8.613780 7.825584 20 H 2.163046 2.740870 7.678513 8.613780 7.620466 11 12 13 14 15 11 H 0.000000 12 H 4.524812 0.000000 13 H 4.862323 1.779963 0.000000 14 H 5.408766 3.059760 2.488748 0.000000 15 H 5.107493 2.488748 3.059760 1.779963 0.000000 16 H 6.792251 2.514809 3.080996 3.059760 2.488748 17 H 7.021605 3.080996 2.514809 2.488748 3.059760 18 H 8.683163 4.828941 4.828941 3.737486 3.737486 19 H 7.620466 4.340783 4.691553 3.080996 2.514809 20 H 7.825584 4.691553 4.340783 2.514809 3.080996 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 2.488748 2.488748 0.000000 19 H 2.488748 3.059760 1.779963 0.000000 20 H 3.059760 2.488748 1.779963 1.779963 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 7.0496666 0.6499226 0.6064632 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 363.6159875840 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.51D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.303930664 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17426 -19.13890 -10.32922 -10.23761 -10.20962 Alpha occ. eigenvalues -- -10.18712 -10.18631 -10.17650 -1.03380 -0.97217 Alpha occ. eigenvalues -- -0.80063 -0.75286 -0.71966 -0.63290 -0.58632 Alpha occ. eigenvalues -- -0.54981 -0.48982 -0.47683 -0.45264 -0.44453 Alpha occ. eigenvalues -- -0.43422 -0.42302 -0.41439 -0.39410 -0.37936 Alpha occ. eigenvalues -- -0.35156 -0.34876 -0.33956 -0.33786 -0.32621 Alpha occ. eigenvalues -- -0.28120 -0.25985 Alpha virt. eigenvalues -- -0.01094 0.07468 0.08643 0.11714 0.12128 Alpha virt. eigenvalues -- 0.12652 0.14366 0.15417 0.16398 0.16560 Alpha virt. eigenvalues -- 0.18224 0.18590 0.19244 0.19575 0.20737 Alpha virt. eigenvalues -- 0.23444 0.25058 0.25342 0.26688 0.33682 Alpha virt. eigenvalues -- 0.49134 0.51230 0.52636 0.53098 0.54996 Alpha virt. eigenvalues -- 0.55146 0.56620 0.57693 0.59444 0.61264 Alpha virt. eigenvalues -- 0.61425 0.63740 0.67641 0.68554 0.68777 Alpha virt. eigenvalues -- 0.75738 0.78876 0.80626 0.84659 0.85005 Alpha virt. eigenvalues -- 0.85530 0.86383 0.89527 0.90193 0.90772 Alpha virt. eigenvalues -- 0.92550 0.92818 0.93153 0.94666 0.96126 Alpha virt. eigenvalues -- 0.97937 0.98188 1.00144 1.02678 1.08138 Alpha virt. eigenvalues -- 1.14825 1.15952 1.25839 1.35013 1.37628 Alpha virt. eigenvalues -- 1.37911 1.39285 1.42120 1.45790 1.48996 Alpha virt. eigenvalues -- 1.52519 1.56849 1.62762 1.70718 1.73161 Alpha virt. eigenvalues -- 1.77883 1.79541 1.81193 1.86311 1.87030 Alpha virt. eigenvalues -- 1.91745 1.91808 1.93440 1.95166 1.97739 Alpha virt. eigenvalues -- 1.99570 2.00970 2.02899 2.07855 2.12663 Alpha virt. eigenvalues -- 2.15096 2.15605 2.25636 2.26526 2.28466 Alpha virt. eigenvalues -- 2.31667 2.34813 2.38919 2.39314 2.41334 Alpha virt. eigenvalues -- 2.53251 2.53925 2.55570 2.62399 2.68565 Alpha virt. eigenvalues -- 2.76444 2.87519 2.93276 2.97566 3.87156 Alpha virt. eigenvalues -- 3.98070 4.10614 4.15158 4.26489 4.37210 Alpha virt. eigenvalues -- 4.39929 4.52185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.073235 0.497286 -0.063317 0.005214 0.000000 0.000007 2 C 0.497286 4.428346 0.211536 -0.005646 0.000001 -0.000044 3 O -0.063317 0.211536 8.330545 0.179741 -0.000031 0.001956 4 C 0.005214 -0.005646 0.179741 4.841252 0.003691 -0.041266 5 C 0.000000 0.000001 -0.000031 0.003691 5.055585 0.374094 6 C 0.000007 -0.000044 0.001956 -0.041266 0.374094 4.982522 7 C 0.000412 0.003236 -0.028810 0.368532 -0.046738 0.366574 8 C -0.066059 0.346412 -0.056774 0.002736 -0.000000 0.000001 9 H 0.003072 -0.021905 0.001787 -0.000074 0.000000 -0.000000 10 H 0.001278 -0.022365 0.002238 -0.000083 0.000000 -0.000000 11 H 0.001278 -0.022365 0.002238 -0.000083 0.000000 -0.000000 12 H 0.004120 -0.003393 -0.030817 0.366509 -0.000073 -0.000929 13 H 0.004120 -0.003393 -0.030817 0.366509 -0.000073 -0.000929 14 H -0.000002 -0.000034 0.002117 -0.033718 -0.003816 -0.036041 15 H -0.000002 -0.000034 0.002117 -0.033718 -0.003816 -0.036041 16 H -0.000001 -0.000001 -0.000010 -0.003412 -0.037294 0.378645 17 H -0.000001 -0.000001 -0.000010 -0.003412 -0.037294 0.378645 18 H 0.000000 -0.000000 0.000000 -0.000145 0.373615 -0.030760 19 H -0.000000 0.000000 -0.000001 0.000063 0.380165 -0.035954 20 H -0.000000 0.000000 -0.000001 0.000063 0.380165 -0.035954 7 8 9 10 11 12 1 O 0.000412 -0.066059 0.003072 0.001278 0.001278 0.004120 2 C 0.003236 0.346412 -0.021905 -0.022365 -0.022365 -0.003393 3 O -0.028810 -0.056774 0.001787 0.002238 0.002238 -0.030817 4 C 0.368532 0.002736 -0.000074 -0.000083 -0.000083 0.366509 5 C -0.046738 -0.000000 0.000000 0.000000 0.000000 -0.000073 6 C 0.366574 0.000001 -0.000000 -0.000000 -0.000000 -0.000929 7 C 5.040651 -0.000036 0.000001 -0.000005 -0.000005 -0.041835 8 C -0.000036 5.209533 0.366535 0.356054 0.356054 0.000079 9 H 0.000001 0.366535 0.498553 -0.023928 -0.023928 0.000002 10 H -0.000005 0.356054 -0.023928 0.521401 -0.022558 0.000004 11 H -0.000005 0.356054 -0.023928 -0.022558 0.521401 -0.000013 12 H -0.041835 0.000079 0.000002 0.000004 -0.000013 0.593994 13 H -0.041835 0.000079 0.000002 -0.000013 0.000004 -0.044888 14 H 0.369574 -0.000002 0.000000 0.000001 0.000000 0.005842 15 H 0.369574 -0.000002 0.000000 0.000000 0.000001 -0.006581 16 H -0.040096 -0.000000 0.000000 0.000000 0.000000 0.005315 17 H -0.040096 -0.000000 0.000000 0.000000 0.000000 -0.000581 18 H 0.004446 0.000000 -0.000000 -0.000000 -0.000000 0.000006 19 H -0.005032 0.000000 0.000000 0.000000 -0.000000 0.000005 20 H -0.005032 0.000000 0.000000 -0.000000 0.000000 0.000005 13 14 15 16 17 18 1 O 0.004120 -0.000002 -0.000002 -0.000001 -0.000001 0.000000 2 C -0.003393 -0.000034 -0.000034 -0.000001 -0.000001 -0.000000 3 O -0.030817 0.002117 0.002117 -0.000010 -0.000010 0.000000 4 C 0.366509 -0.033718 -0.033718 -0.003412 -0.003412 -0.000145 5 C -0.000073 -0.003816 -0.003816 -0.037294 -0.037294 0.373615 6 C -0.000929 -0.036041 -0.036041 0.378645 0.378645 -0.030760 7 C -0.041835 0.369574 0.369574 -0.040096 -0.040096 0.004446 8 C 0.000079 -0.000002 -0.000002 -0.000000 -0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000013 0.000001 0.000000 0.000000 0.000000 -0.000000 11 H 0.000004 0.000000 0.000001 0.000000 0.000000 -0.000000 12 H -0.044888 0.005842 -0.006581 0.005315 -0.000581 0.000006 13 H 0.593994 -0.006581 0.005842 -0.000581 0.005315 0.000006 14 H -0.006581 0.585737 -0.035638 0.005668 -0.005268 0.000003 15 H 0.005842 -0.035638 0.585737 -0.005268 0.005668 0.000003 16 H -0.000581 0.005668 -0.005268 0.595284 -0.036353 -0.002613 17 H 0.005315 -0.005268 0.005668 -0.036353 0.595284 -0.002613 18 H 0.000006 0.000003 0.000003 -0.002613 -0.002613 0.570398 19 H 0.000005 -0.000410 0.005128 -0.004449 0.005228 -0.029135 20 H 0.000005 0.005128 -0.000410 0.005228 -0.004449 -0.029135 19 20 1 O -0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000001 -0.000001 4 C 0.000063 0.000063 5 C 0.380165 0.380165 6 C -0.035954 -0.035954 7 C -0.005032 -0.005032 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000005 0.000005 13 H 0.000005 0.000005 14 H -0.000410 0.005128 15 H 0.005128 -0.000410 16 H -0.004449 0.005228 17 H 0.005228 -0.004449 18 H -0.029135 -0.029135 19 H 0.568771 -0.030648 20 H -0.030648 0.568771 Mulliken charges: 1 1 O -0.460642 2 C 0.592364 3 O -0.523688 4 C -0.012750 5 C -0.438180 6 C -0.264523 7 C -0.273478 8 C -0.514607 9 H 0.199883 10 H 0.187976 11 H 0.187976 12 H 0.153228 13 H 0.153228 14 H 0.147442 15 H 0.147442 16 H 0.139939 17 H 0.139939 18 H 0.145922 19 H 0.146264 20 H 0.146264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.460642 2 C 0.592364 3 O -0.523688 4 C 0.293707 5 C 0.000270 6 C 0.015355 7 C 0.021406 8 C 0.061228 Electronic spatial extent (au): = 3678.4702 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5237 Y= -0.0000 Z= 1.7362 Tot= 1.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0841 YY= -48.0817 ZZ= -49.4305 XY= 0.0000 XZ= -1.4597 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7813 YY= -2.2163 ZZ= -3.5651 XY= 0.0000 XZ= -1.4597 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -329.6947 YYY= -0.0000 ZZZ= -253.3824 XYY= -115.2015 XXY= -0.0000 XXZ= -73.0985 XZZ= -125.9895 YZZ= -0.0000 YYZ= -79.7816 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3748.1287 YYYY= -78.6733 ZZZZ= -1099.0846 XXXY= -0.0000 XXXZ= -703.3139 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -737.5687 ZZZY= -0.0000 XXYY= -637.3014 XXZZ= -818.1911 YYZZ= -182.9474 XXYZ= -0.0000 YYXZ= -231.6304 ZZXY= -0.0000 N-N= 3.636159875840D+02 E-N=-1.626861306848D+03 KE= 3.821533593910D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005541645 -0.000000000 0.093094585 2 6 0.050419149 -0.000000000 -0.083296925 3 8 -0.048709989 0.000000000 -0.022532362 4 6 -0.020359472 -0.000000000 0.013298564 5 6 -0.006679577 0.000000000 -0.012818701 6 6 -0.001076432 -0.000000000 0.019171500 7 6 -0.011761581 -0.000000000 -0.016899274 8 6 0.027417437 0.000000000 0.003077686 9 1 0.004533677 -0.000000000 -0.003602506 10 1 -0.000442635 -0.000810017 0.004661690 11 1 -0.000442635 0.000810017 0.004661690 12 1 -0.004222087 0.001306732 -0.003409972 13 1 -0.004222087 -0.001306732 -0.003409972 14 1 -0.001149666 -0.001493495 0.004749097 15 1 -0.001149666 0.001493495 0.004749097 16 1 0.000577332 0.001603281 -0.005706125 17 1 0.000577332 -0.001603281 -0.005706125 18 1 0.005353438 -0.000000000 0.002232213 19 1 0.002897908 0.001741154 0.003842921 20 1 0.002897908 -0.001741154 0.003842921 ------------------------------------------------------------------- Cartesian Forces: Max 0.093094585 RMS 0.019900778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093094427 RMS 0.015320304 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00290 Eigenvalues --- 0.00369 0.03840 0.03840 0.04896 0.04896 Eigenvalues --- 0.05007 0.05720 0.05720 0.05774 0.07243 Eigenvalues --- 0.07243 0.07655 0.07655 0.10955 0.11701 Eigenvalues --- 0.11701 0.13589 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21948 0.21948 Eigenvalues --- 0.22065 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.746431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.85366838D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.09820001 RMS(Int)= 0.00124199 Iteration 2 RMS(Cart)= 0.00148549 RMS(Int)= 0.00013822 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00013819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013819 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.09309 0.00000 -0.09913 -0.09913 2.31027 R2 2.83459 -0.08466 0.00000 -0.19250 -0.19250 2.64209 R3 2.91018 -0.02250 0.00000 -0.05708 -0.05708 2.85309 R4 2.83459 -0.03515 0.00000 -0.07992 -0.07992 2.75467 R5 2.91018 -0.00888 0.00000 -0.02253 -0.02253 2.88765 R6 2.05980 0.00280 0.00000 0.00598 0.00598 2.06578 R7 2.05980 0.00280 0.00000 0.00598 0.00598 2.06578 R8 2.91018 0.00151 0.00000 0.00384 0.00384 2.91402 R9 2.05980 0.00352 0.00000 0.00751 0.00751 2.06731 R10 2.05980 0.00348 0.00000 0.00742 0.00742 2.06722 R11 2.05980 0.00348 0.00000 0.00742 0.00742 2.06722 R12 2.91018 0.00151 0.00000 0.00383 0.00383 2.91400 R13 2.05980 0.00462 0.00000 0.00986 0.00986 2.06966 R14 2.05980 0.00462 0.00000 0.00986 0.00986 2.06966 R15 2.05980 0.00401 0.00000 0.00856 0.00856 2.06836 R16 2.05980 0.00401 0.00000 0.00856 0.00856 2.06836 R17 2.05980 -0.00110 0.00000 -0.00236 -0.00236 2.05744 R18 2.05980 0.00336 0.00000 0.00718 0.00718 2.06698 R19 2.05980 0.00336 0.00000 0.00718 0.00718 2.06698 A1 2.09440 0.00964 0.00000 0.02734 0.02734 2.12174 A2 2.09440 0.02300 0.00000 0.06521 0.06521 2.15960 A3 2.09440 -0.03264 0.00000 -0.09255 -0.09255 2.00184 A4 2.09440 -0.03541 0.00000 -0.10041 -0.10041 1.99398 A5 1.91063 -0.01010 0.00000 -0.03274 -0.03251 1.87812 A6 1.91063 0.00030 0.00000 -0.00780 -0.00752 1.90312 A7 1.91063 0.00030 0.00000 -0.00780 -0.00752 1.90312 A8 1.91063 0.00647 0.00000 0.02884 0.02849 1.93912 A9 1.91063 0.00647 0.00000 0.02884 0.02849 1.93912 A10 1.91063 -0.00345 0.00000 -0.00933 -0.01005 1.90059 A11 1.91063 0.00519 0.00000 0.02142 0.02124 1.93187 A12 1.91063 0.00365 0.00000 0.01463 0.01449 1.92513 A13 1.91063 0.00365 0.00000 0.01463 0.01449 1.92513 A14 1.91063 -0.00431 0.00000 -0.01713 -0.01730 1.89333 A15 1.91063 -0.00431 0.00000 -0.01713 -0.01730 1.89333 A16 1.91063 -0.00387 0.00000 -0.01642 -0.01651 1.89412 A17 1.91063 0.00820 0.00000 0.03062 0.03050 1.94114 A18 1.91063 -0.00189 0.00000 -0.00346 -0.00357 1.90706 A19 1.91063 -0.00189 0.00000 -0.00346 -0.00357 1.90706 A20 1.91063 -0.00183 0.00000 -0.00308 -0.00317 1.90746 A21 1.91063 -0.00183 0.00000 -0.00308 -0.00317 1.90746 A22 1.91063 -0.00076 0.00000 -0.01754 -0.01761 1.89303 A23 1.91063 0.00401 0.00000 0.01603 0.01598 1.92661 A24 1.91063 -0.00114 0.00000 -0.00315 -0.00322 1.90741 A25 1.91063 -0.00114 0.00000 -0.00315 -0.00322 1.90741 A26 1.91063 -0.00034 0.00000 0.00222 0.00221 1.91284 A27 1.91063 -0.00034 0.00000 0.00222 0.00221 1.91284 A28 1.91063 -0.00105 0.00000 -0.01419 -0.01421 1.89642 A29 1.91063 -0.00877 0.00000 -0.03524 -0.03516 1.87548 A30 1.91063 0.00320 0.00000 0.01280 0.01281 1.92345 A31 1.91063 0.00320 0.00000 0.01280 0.01281 1.92345 A32 1.91063 0.00294 0.00000 0.01229 0.01237 1.92301 A33 1.91063 0.00294 0.00000 0.01229 0.01237 1.92301 A34 1.91063 -0.00350 0.00000 -0.01493 -0.01499 1.89565 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.09440 0.00019 0.00000 0.00130 0.00124 2.09564 D5 -2.09440 -0.00019 0.00000 -0.00130 -0.00124 -2.09564 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.04720 0.00019 0.00000 0.00130 0.00124 -1.04595 D8 1.04720 -0.00019 0.00000 -0.00130 -0.00124 1.04595 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 1.04720 -0.00193 0.00000 -0.01049 -0.01060 1.03660 D11 -1.04720 0.00193 0.00000 0.01049 0.01060 -1.03660 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 1.04720 -0.00134 0.00000 -0.01062 -0.01060 1.03660 D14 -1.04720 0.00134 0.00000 0.01062 0.01060 -1.03660 D15 -1.04720 -0.00185 0.00000 -0.01195 -0.01223 -1.05943 D16 3.14159 -0.00319 0.00000 -0.02256 -0.02283 3.11876 D17 1.04720 -0.00051 0.00000 -0.00133 -0.00163 1.04557 D18 1.04720 0.00185 0.00000 0.01195 0.01223 1.05943 D19 -1.04720 0.00051 0.00000 0.00133 0.00163 -1.04557 D20 3.14159 0.00319 0.00000 0.02256 0.02283 -3.11876 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04720 0.00162 0.00000 0.01286 0.01287 -1.03433 D23 1.04720 -0.00162 0.00000 -0.01286 -0.01287 1.03433 D24 -1.04720 0.00014 0.00000 0.00110 0.00112 -1.04608 D25 1.04720 0.00176 0.00000 0.01396 0.01398 1.06118 D26 3.14159 -0.00148 0.00000 -0.01177 -0.01175 3.12984 D27 1.04720 -0.00014 0.00000 -0.00110 -0.00112 1.04608 D28 3.14159 0.00148 0.00000 0.01177 0.01175 -3.12984 D29 -1.04720 -0.00176 0.00000 -0.01396 -0.01398 -1.06118 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.04720 0.00085 0.00000 0.00733 0.00735 -1.03985 D32 1.04720 -0.00085 0.00000 -0.00733 -0.00735 1.03985 D33 1.04720 -0.00159 0.00000 -0.01262 -0.01263 1.03457 D34 3.14159 -0.00073 0.00000 -0.00530 -0.00528 3.13631 D35 -1.04720 -0.00244 0.00000 -0.01995 -0.01998 -1.06718 D36 -1.04720 0.00159 0.00000 0.01262 0.01263 -1.03457 D37 1.04720 0.00244 0.00000 0.01995 0.01998 1.06718 D38 3.14159 0.00073 0.00000 0.00530 0.00528 -3.13631 Item Value Threshold Converged? Maximum Force 0.093094 0.000450 NO RMS Force 0.015405 0.000300 NO Maximum Displacement 0.332965 0.001800 NO RMS Displacement 0.097836 0.001200 NO Predicted change in Energy=-2.598217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.173055 0.000000 0.036710 2 6 0 0.122653 0.000000 1.258213 3 8 0 1.282719 -0.000000 2.038614 4 6 0 2.521296 0.000000 1.269958 5 6 0 6.215993 -0.000000 2.500835 6 6 0 5.030172 -0.000000 1.515093 7 6 0 3.682076 0.000000 2.263745 8 6 0 -1.166399 -0.000000 2.044226 9 1 0 -1.985968 0.000000 1.327505 10 1 0 -1.221173 -0.888326 2.680052 11 1 0 -1.221173 0.888326 2.680052 12 1 0 2.546884 0.889385 0.634857 13 1 0 2.546884 -0.889385 0.634857 14 1 0 3.614606 -0.889167 2.898430 15 1 0 3.614606 0.889167 2.898430 16 1 0 5.090057 0.888640 0.877729 17 1 0 5.090057 -0.888640 0.877729 18 1 0 7.167426 -0.000000 1.960875 19 1 0 6.179306 0.887944 3.138712 20 1 0 6.179306 -0.887944 3.138712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.222543 0.000000 3 O 2.288881 1.398134 0.000000 4 C 2.652384 2.398672 1.457706 0.000000 5 C 6.526026 6.218754 4.954881 3.894334 0.000000 6 C 5.077125 4.914237 3.783844 2.520823 1.542031 7 C 4.156070 3.698728 2.409896 1.528078 2.544984 8 C 2.413350 1.509792 2.449124 3.768102 7.396500 9 H 2.515459 2.109759 3.345144 4.507632 8.285461 10 H 3.117732 2.148631 2.733137 4.096775 7.492174 11 H 3.117732 2.148631 2.733137 4.096775 7.492174 12 H 2.604582 2.656402 2.087978 1.093166 4.211322 13 H 2.604582 2.656402 2.087978 1.093166 4.211322 14 H 4.563368 3.959124 2.639621 2.153570 2.777753 15 H 4.563368 3.959124 2.639621 2.153570 2.777753 16 H 5.066942 5.060588 4.078378 2.746281 2.166076 17 H 5.066942 5.060588 4.078378 2.746281 2.166076 18 H 7.254215 7.079729 5.885221 4.697221 1.093975 19 H 6.818058 6.403731 5.096590 4.202585 1.093927 20 H 6.818058 6.403731 5.096590 4.202585 1.093927 6 7 8 9 10 6 C 0.000000 7 C 1.542025 0.000000 8 C 6.219122 4.853442 0.000000 9 H 7.018647 5.744847 1.088752 0.000000 10 H 6.420713 5.000428 1.093800 1.789809 0.000000 11 H 6.420713 5.000428 1.093800 1.789809 1.776653 12 H 2.780744 2.175532 4.070110 4.670922 4.641264 13 H 2.780744 2.175532 4.070110 4.670922 4.287315 14 H 2.169807 1.094529 4.937438 5.884289 4.840707 15 H 2.169807 1.094529 4.937438 5.884289 5.156736 16 H 1.095218 2.166364 6.426013 7.145776 6.799824 17 H 1.095218 2.166364 6.426013 7.145776 6.563535 18 H 2.183249 3.498484 8.334242 9.175281 8.466104 19 H 2.178323 2.791088 7.479688 8.410744 7.624473 20 H 2.178323 2.791088 7.479688 8.410744 7.414679 11 12 13 14 15 11 H 0.000000 12 H 4.287315 0.000000 13 H 4.641264 1.778769 0.000000 14 H 5.156736 3.070348 2.502757 0.000000 15 H 4.840707 2.502757 3.070348 1.778333 0.000000 16 H 6.563535 2.554744 3.112569 3.069330 2.502037 17 H 6.799824 3.112569 2.554744 2.502037 3.069330 18 H 8.466104 4.888633 4.888633 3.780497 3.780497 19 H 7.414679 4.411777 4.756330 3.129464 2.575932 20 H 7.624473 4.756330 4.411777 2.575932 3.129464 16 17 18 19 20 16 H 0.000000 17 H 1.777280 0.000000 18 H 2.505663 2.505663 0.000000 19 H 2.509683 3.074859 1.775422 0.000000 20 H 3.074859 2.509683 1.775422 1.775888 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 7.1594917 0.6974482 0.6485195 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.2970899785 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.043338 0.000000 -0.009806 Rot= 0.999998 -0.000000 0.001810 0.000000 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.331463322 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001390742 -0.000000000 0.018834618 2 6 0.026336821 0.000000000 -0.013545595 3 8 -0.024958694 0.000000000 -0.015103976 4 6 -0.003008115 0.000000000 0.011681025 5 6 -0.004906255 0.000000000 -0.007428577 6 6 0.001052878 -0.000000000 0.013464462 7 6 -0.000102665 -0.000000000 -0.012318605 8 6 0.007945636 -0.000000000 0.001309724 9 1 -0.001490157 0.000000000 0.000515839 10 1 -0.000450359 0.000385818 0.001640523 11 1 -0.000450359 -0.000385818 0.001640523 12 1 -0.000966252 -0.000297954 -0.001981909 13 1 -0.000966252 0.000297954 -0.001981909 14 1 -0.000729491 0.000138164 0.002624839 15 1 -0.000729491 -0.000138164 0.002624839 16 1 0.000268560 -0.000332742 -0.003150311 17 1 0.000268560 0.000332742 -0.003150311 18 1 0.001674046 -0.000000000 0.000949883 19 1 0.001301165 0.000529466 0.001687459 20 1 0.001301165 -0.000529466 0.001687459 ------------------------------------------------------------------- Cartesian Forces: Max 0.026336821 RMS 0.006801383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031109103 RMS 0.004542556 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-02 DEPred=-2.60D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1974D-01 Trust test= 1.06D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00288 Eigenvalues --- 0.00369 0.03635 0.03720 0.04816 0.04843 Eigenvalues --- 0.05147 0.05521 0.05563 0.05589 0.07145 Eigenvalues --- 0.07402 0.07829 0.07970 0.10940 0.11839 Eigenvalues --- 0.11947 0.13468 0.15872 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16215 0.21532 0.21949 Eigenvalues --- 0.22085 0.23005 0.25000 0.26552 0.28401 Eigenvalues --- 0.28519 0.28519 0.28917 0.31067 0.33467 Eigenvalues --- 0.34789 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34898 0.755461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73918404D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.28105. Iteration 1 RMS(Cart)= 0.06096262 RMS(Int)= 0.00133816 Iteration 2 RMS(Cart)= 0.00256251 RMS(Int)= 0.00006063 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00006062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006062 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31027 -0.01888 -0.02786 -0.00019 -0.02805 2.28222 R2 2.64209 -0.03111 -0.05410 -0.04394 -0.09804 2.54405 R3 2.85309 -0.00208 -0.01604 0.01498 -0.00106 2.85203 R4 2.75467 -0.00719 -0.02246 0.00420 -0.01826 2.73640 R5 2.88765 -0.00241 -0.00633 -0.00116 -0.00749 2.88016 R6 2.06578 0.00089 0.00168 0.00087 0.00255 2.06834 R7 2.06578 0.00089 0.00168 0.00087 0.00255 2.06834 R8 2.91402 -0.00247 0.00108 -0.01260 -0.01153 2.90249 R9 2.06731 0.00099 0.00211 0.00063 0.00274 2.07006 R10 2.06722 0.00137 0.00209 0.00207 0.00415 2.07137 R11 2.06722 0.00137 0.00209 0.00207 0.00415 2.07137 R12 2.91400 -0.00113 0.00108 -0.00666 -0.00559 2.90842 R13 2.06966 0.00158 0.00277 0.00186 0.00463 2.07429 R14 2.06966 0.00158 0.00277 0.00186 0.00463 2.07429 R15 2.06836 0.00145 0.00241 0.00192 0.00433 2.07269 R16 2.06836 0.00145 0.00241 0.00192 0.00433 2.07269 R17 2.05744 0.00078 -0.00066 0.00379 0.00312 2.06057 R18 2.06698 0.00066 0.00202 -0.00042 0.00160 2.06858 R19 2.06698 0.00066 0.00202 -0.00042 0.00160 2.06858 A1 2.12174 0.00853 0.00769 0.03097 0.03865 2.16039 A2 2.15960 0.00712 0.01833 0.00684 0.02517 2.18477 A3 2.00184 -0.01565 -0.02601 -0.03781 -0.06382 1.93802 A4 1.99398 0.00198 -0.02822 0.05501 0.02679 2.02077 A5 1.87812 -0.00027 -0.00914 0.01899 0.00984 1.88796 A6 1.90312 -0.00048 -0.00211 0.00522 0.00312 1.90624 A7 1.90312 -0.00048 -0.00211 0.00522 0.00312 1.90624 A8 1.93912 0.00144 0.00801 -0.00360 0.00426 1.94339 A9 1.93912 0.00144 0.00801 -0.00360 0.00426 1.94339 A10 1.90059 -0.00167 -0.00282 -0.02132 -0.02433 1.87625 A11 1.93187 0.00166 0.00597 0.00146 0.00735 1.93922 A12 1.92513 0.00170 0.00407 0.00546 0.00945 1.93458 A13 1.92513 0.00170 0.00407 0.00546 0.00945 1.93458 A14 1.89333 -0.00170 -0.00486 -0.00369 -0.00864 1.88470 A15 1.89333 -0.00170 -0.00486 -0.00369 -0.00864 1.88470 A16 1.89412 -0.00184 -0.00464 -0.00542 -0.01013 1.88400 A17 1.94114 0.00339 0.00857 0.01007 0.01853 1.95967 A18 1.90706 -0.00061 -0.00100 0.00113 0.00004 1.90710 A19 1.90706 -0.00061 -0.00100 0.00113 0.00004 1.90710 A20 1.90746 -0.00064 -0.00089 0.00033 -0.00067 1.90679 A21 1.90746 -0.00064 -0.00089 0.00033 -0.00067 1.90679 A22 1.89303 -0.00098 -0.00495 -0.01360 -0.01858 1.87445 A23 1.92661 0.00396 0.00449 0.02065 0.02503 1.95164 A24 1.90741 -0.00112 -0.00091 -0.00356 -0.00462 1.90279 A25 1.90741 -0.00112 -0.00091 -0.00356 -0.00462 1.90279 A26 1.91284 -0.00059 0.00062 0.00010 0.00067 1.91352 A27 1.91284 -0.00059 0.00062 0.00010 0.00067 1.91352 A28 1.89642 -0.00062 -0.00399 -0.01430 -0.01835 1.87807 A29 1.87548 0.00200 -0.00988 0.03919 0.02918 1.90466 A30 1.92345 0.00082 0.00360 -0.00269 0.00082 1.92427 A31 1.92345 0.00082 0.00360 -0.00269 0.00082 1.92427 A32 1.92301 -0.00081 0.00348 -0.00918 -0.00582 1.91718 A33 1.92301 -0.00081 0.00348 -0.00918 -0.00582 1.91718 A34 1.89565 -0.00198 -0.00421 -0.01517 -0.01943 1.87622 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 2.09564 0.00070 0.00035 0.01112 0.01150 2.10714 D5 -2.09564 -0.00070 -0.00035 -0.01112 -0.01150 -2.10714 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.04595 0.00070 0.00035 0.01112 0.01150 -1.03445 D8 1.04595 -0.00070 -0.00035 -0.01112 -0.01150 1.03445 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.03660 -0.00129 -0.00298 -0.00984 -0.01287 1.02373 D11 -1.03660 0.00129 0.00298 0.00984 0.01287 -1.02373 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 1.03660 -0.00104 -0.00298 -0.01078 -0.01374 1.02286 D14 -1.03660 0.00104 0.00298 0.01078 0.01374 -1.02286 D15 -1.05943 0.00008 -0.00344 0.01606 0.01256 -1.04687 D16 3.11876 -0.00096 -0.00642 0.00527 -0.00118 3.11758 D17 1.04557 0.00112 -0.00046 0.02684 0.02630 1.07187 D18 1.05943 -0.00008 0.00344 -0.01606 -0.01256 1.04687 D19 -1.04557 -0.00112 0.00046 -0.02684 -0.02630 -1.07187 D20 -3.11876 0.00096 0.00642 -0.00527 0.00118 -3.11758 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.03433 0.00095 0.00362 0.00757 0.01120 -1.02313 D23 1.03433 -0.00095 -0.00362 -0.00757 -0.01120 1.02313 D24 -1.04608 0.00005 0.00031 -0.00012 0.00020 -1.04588 D25 1.06118 0.00100 0.00393 0.00745 0.01140 1.07258 D26 3.12984 -0.00090 -0.00330 -0.00769 -0.01100 3.11884 D27 1.04608 -0.00005 -0.00031 0.00012 -0.00020 1.04588 D28 -3.12984 0.00090 0.00330 0.00769 0.01100 -3.11884 D29 -1.06118 -0.00100 -0.00393 -0.00745 -0.01140 -1.07258 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.03985 0.00073 0.00206 0.00868 0.01078 -1.02907 D32 1.03985 -0.00073 -0.00206 -0.00868 -0.01078 1.02907 D33 1.03457 -0.00097 -0.00355 -0.00805 -0.01161 1.02296 D34 3.13631 -0.00024 -0.00149 0.00063 -0.00083 3.13548 D35 -1.06718 -0.00170 -0.00562 -0.01673 -0.02239 -1.08957 D36 -1.03457 0.00097 0.00355 0.00805 0.01161 -1.02296 D37 1.06718 0.00170 0.00562 0.01673 0.02239 1.08957 D38 -3.13631 0.00024 0.00149 -0.00063 0.00083 -3.13548 Item Value Threshold Converged? Maximum Force 0.031109 0.000450 NO RMS Force 0.004568 0.000300 NO Maximum Displacement 0.225581 0.001800 NO RMS Displacement 0.062283 0.001200 NO Predicted change in Energy=-3.647466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.136480 0.000000 -0.000981 2 6 0 0.137675 0.000000 1.206716 3 8 0 1.257374 0.000000 1.954160 4 6 0 2.505130 0.000000 1.219362 5 6 0 6.184137 0.000000 2.536067 6 6 0 5.022747 -0.000000 1.530950 7 6 0 3.649543 -0.000000 2.225963 8 6 0 -1.095059 -0.000000 2.077432 9 1 0 -1.981264 -0.000000 1.442118 10 1 0 -1.101800 -0.882767 2.724676 11 1 0 -1.101800 0.882767 2.724676 12 1 0 2.542782 0.882674 0.573271 13 1 0 2.542782 -0.882674 0.573271 14 1 0 3.561212 -0.885123 2.867657 15 1 0 3.561212 0.885123 2.867657 16 1 0 5.101921 0.884630 0.885940 17 1 0 5.101921 -0.884630 0.885940 18 1 0 7.151193 -0.000000 2.021518 19 1 0 6.143098 0.886475 3.179470 20 1 0 6.143098 -0.886475 3.179470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207697 0.000000 3 O 2.253659 1.346253 0.000000 4 C 2.664533 2.367488 1.448042 0.000000 5 C 6.558259 6.190870 4.961009 3.907532 0.000000 6 C 5.120783 4.895820 3.789083 2.536826 1.535932 7 C 4.159434 3.656785 2.407561 1.524115 2.553494 8 C 2.415882 1.509232 2.355660 3.701033 7.293630 9 H 2.562689 2.131976 3.278866 4.491921 8.238356 10 H 3.121189 2.149368 2.634136 4.006893 7.341644 11 H 3.121189 2.149368 2.634136 4.006893 7.341644 12 H 2.626627 2.639111 2.082846 1.094516 4.229793 13 H 2.626627 2.639111 2.082846 1.094516 4.229793 14 H 4.554263 3.906760 2.631652 2.148401 2.788033 15 H 4.554263 3.906760 2.631652 2.148401 2.788033 16 H 5.121015 5.052643 4.087078 2.763523 2.162563 17 H 5.121015 5.052643 4.087078 2.763523 2.162563 18 H 7.300459 7.060690 5.894204 4.714802 1.095427 19 H 6.854237 6.383001 5.114443 4.226426 1.096124 20 H 6.854237 6.383001 5.114443 4.226426 1.096124 6 7 8 9 10 6 C 0.000000 7 C 1.539069 0.000000 8 C 6.142165 4.746926 0.000000 9 H 7.004575 5.685104 1.090405 0.000000 10 H 6.301932 4.858318 1.094645 1.788208 0.000000 11 H 6.301932 4.858318 1.094645 1.788208 1.765534 12 H 2.801159 2.176103 4.034291 4.690523 4.585664 13 H 2.801159 2.176103 4.034291 4.690523 4.232201 14 H 2.169404 1.096821 4.805076 5.790911 4.665205 15 H 2.169404 1.096821 4.805076 5.790911 4.988944 16 H 1.097668 2.165094 6.372188 7.159847 6.707518 17 H 1.097668 2.165094 6.372188 7.159847 6.470480 18 H 2.184248 3.507614 8.246442 9.150819 8.329803 19 H 2.181431 2.812976 7.375042 8.355208 7.471654 20 H 2.181431 2.812976 7.375042 8.355208 7.259160 11 12 13 14 15 11 H 0.000000 12 H 4.232201 0.000000 13 H 4.585664 1.765348 0.000000 14 H 4.988944 3.070263 2.510261 0.000000 15 H 4.665205 2.510261 3.070263 1.770246 0.000000 16 H 6.470480 2.578169 3.125750 3.071320 2.510176 17 H 6.707518 3.125750 2.578169 2.510176 3.071320 18 H 8.329803 4.910599 4.910599 3.793067 3.793067 19 H 7.259160 4.444611 4.783768 3.146732 2.600647 20 H 7.471654 4.783768 4.444611 2.600647 3.146732 16 17 18 19 20 16 H 0.000000 17 H 1.769259 0.000000 18 H 2.504321 2.504321 0.000000 19 H 2.518796 3.079146 1.772836 0.000000 20 H 3.079146 2.518796 1.772836 1.772949 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 7.0404396 0.7064383 0.6551375 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.5359679689 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002724 0.000000 -0.047842 Rot= 0.999999 -0.000000 0.001652 0.000000 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334491107 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000311273 0.000000000 -0.007847715 2 6 -0.003330420 -0.000000000 0.003368994 3 8 0.006397462 0.000000000 0.001820449 4 6 0.002134008 0.000000000 0.002331393 5 6 -0.001933031 -0.000000000 -0.002305020 6 6 -0.000657387 0.000000000 0.005197542 7 6 0.000077004 0.000000000 -0.003969587 8 6 -0.001367396 0.000000000 0.000460360 9 1 -0.000290313 0.000000000 0.000250246 10 1 0.000013550 -0.000032245 0.000359498 11 1 0.000013550 0.000032245 0.000359498 12 1 -0.001150993 0.000468568 -0.000440734 13 1 -0.001150993 -0.000468568 -0.000440734 14 1 -0.000337007 0.000371739 0.001339681 15 1 -0.000337007 -0.000371739 0.001339681 16 1 0.000179564 -0.000615608 -0.001605762 17 1 0.000179564 0.000615608 -0.001605762 18 1 0.000257032 0.000000000 0.000348177 19 1 0.000495770 -0.000063946 0.000519898 20 1 0.000495771 0.000063946 0.000519898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847715 RMS 0.001861374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007847593 RMS 0.001171718 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.03D-03 DEPred=-3.65D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9698D-01 Trust test= 8.30D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00289 Eigenvalues --- 0.00369 0.03495 0.03545 0.04711 0.04781 Eigenvalues --- 0.05019 0.05433 0.05466 0.05585 0.07127 Eigenvalues --- 0.07167 0.08097 0.08181 0.10959 0.12044 Eigenvalues --- 0.12106 0.13538 0.15680 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16172 0.21778 0.21934 Eigenvalues --- 0.22059 0.23484 0.25022 0.26430 0.28232 Eigenvalues --- 0.28519 0.28533 0.28843 0.32929 0.34691 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34847 0.39087 0.833891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.79469625D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.05340. Iteration 1 RMS(Cart)= 0.00967934 RMS(Int)= 0.00004693 Iteration 2 RMS(Cart)= 0.00006520 RMS(Int)= 0.00002161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002161 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28222 0.00785 0.00150 0.00697 0.00847 2.29068 R2 2.54405 0.00556 0.00524 0.00664 0.01188 2.55593 R3 2.85203 0.00216 0.00006 0.00599 0.00604 2.85808 R4 2.73640 -0.00213 0.00098 -0.00862 -0.00765 2.72875 R5 2.88016 -0.00133 0.00040 -0.00524 -0.00484 2.87532 R6 2.06834 0.00060 -0.00014 0.00186 0.00173 2.07006 R7 2.06834 0.00060 -0.00014 0.00186 0.00173 2.07006 R8 2.90249 -0.00112 0.00062 -0.00433 -0.00372 2.89877 R9 2.07006 0.00006 -0.00015 0.00046 0.00032 2.07037 R10 2.07137 0.00024 -0.00022 0.00101 0.00079 2.07216 R11 2.07137 0.00024 -0.00022 0.00101 0.00079 2.07216 R12 2.90842 -0.00136 0.00030 -0.00475 -0.00445 2.90397 R13 2.07429 0.00046 -0.00025 0.00168 0.00144 2.07573 R14 2.07429 0.00046 -0.00025 0.00168 0.00144 2.07573 R15 2.07269 0.00051 -0.00023 0.00178 0.00155 2.07424 R16 2.07269 0.00051 -0.00023 0.00178 0.00155 2.07424 R17 2.06057 0.00009 -0.00017 0.00040 0.00024 2.06080 R18 2.06858 0.00024 -0.00009 0.00085 0.00077 2.06935 R19 2.06858 0.00024 -0.00009 0.00085 0.00077 2.06935 A1 2.16039 -0.00000 -0.00206 0.00303 0.00097 2.16136 A2 2.18477 0.00073 -0.00134 0.00559 0.00425 2.18902 A3 1.93802 -0.00073 0.00341 -0.00862 -0.00522 1.93281 A4 2.02077 0.00084 -0.00143 0.00297 0.00154 2.02231 A5 1.88796 -0.00109 -0.00053 -0.00604 -0.00654 1.88142 A6 1.90624 -0.00040 -0.00017 -0.00716 -0.00729 1.89894 A7 1.90624 -0.00040 -0.00017 -0.00716 -0.00729 1.89894 A8 1.94339 0.00116 -0.00023 0.01037 0.01009 1.95348 A9 1.94339 0.00116 -0.00023 0.01037 0.01009 1.95348 A10 1.87625 -0.00047 0.00130 -0.00095 0.00022 1.87647 A11 1.93922 0.00031 -0.00039 0.00291 0.00252 1.94174 A12 1.93458 0.00072 -0.00050 0.00517 0.00465 1.93923 A13 1.93458 0.00072 -0.00050 0.00517 0.00465 1.93923 A14 1.88470 -0.00054 0.00046 -0.00416 -0.00371 1.88099 A15 1.88470 -0.00054 0.00046 -0.00416 -0.00371 1.88099 A16 1.88400 -0.00075 0.00054 -0.00561 -0.00508 1.87892 A17 1.95967 0.00042 -0.00099 0.00808 0.00705 1.96671 A18 1.90710 0.00010 -0.00000 0.00283 0.00281 1.90990 A19 1.90710 0.00010 -0.00000 0.00283 0.00281 1.90990 A20 1.90679 0.00008 0.00004 0.00256 0.00257 1.90936 A21 1.90679 0.00008 0.00004 0.00256 0.00257 1.90936 A22 1.87445 -0.00084 0.00099 -0.02019 -0.01918 1.85526 A23 1.95164 0.00007 -0.00134 0.00573 0.00437 1.95601 A24 1.90279 0.00006 0.00025 0.00103 0.00126 1.90404 A25 1.90279 0.00006 0.00025 0.00103 0.00126 1.90404 A26 1.91352 0.00025 -0.00004 0.00372 0.00367 1.91719 A27 1.91352 0.00025 -0.00004 0.00372 0.00367 1.91719 A28 1.87807 -0.00071 0.00098 -0.01611 -0.01512 1.86295 A29 1.90466 0.00059 -0.00156 0.00556 0.00400 1.90866 A30 1.92427 0.00001 -0.00004 -0.00003 -0.00007 1.92420 A31 1.92427 0.00001 -0.00004 -0.00003 -0.00007 1.92420 A32 1.91718 -0.00017 0.00031 -0.00014 0.00017 1.91735 A33 1.91718 -0.00017 0.00031 -0.00014 0.00017 1.91735 A34 1.87622 -0.00030 0.00104 -0.00539 -0.00435 1.87187 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.10714 0.00018 -0.00061 0.00334 0.00272 2.10986 D5 -2.10714 -0.00018 0.00061 -0.00334 -0.00272 -2.10986 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 -1.03445 0.00018 -0.00061 0.00334 0.00272 -1.03173 D8 1.03445 -0.00018 0.00061 -0.00334 -0.00272 1.03173 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.02373 -0.00051 0.00069 -0.00467 -0.00397 1.01975 D11 -1.02373 0.00051 -0.00069 0.00467 0.00397 -1.01975 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.02286 -0.00039 0.00073 -0.00908 -0.00835 1.01451 D14 -1.02286 0.00039 -0.00073 0.00908 0.00835 -1.01451 D15 -1.04687 -0.00049 -0.00067 -0.00642 -0.00713 -1.05400 D16 3.11758 -0.00088 0.00006 -0.01550 -0.01548 3.10210 D17 1.07187 -0.00009 -0.00140 0.00267 0.00122 1.07309 D18 1.04687 0.00049 0.00067 0.00642 0.00713 1.05400 D19 -1.07187 0.00009 0.00140 -0.00267 -0.00122 -1.07309 D20 -3.11758 0.00088 -0.00006 0.01550 0.01548 -3.10210 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02313 0.00045 -0.00060 0.01053 0.00994 -1.01319 D23 1.02313 -0.00045 0.00060 -0.01053 -0.00994 1.01319 D24 -1.04588 0.00000 -0.00001 0.00013 0.00012 -1.04577 D25 1.07258 0.00045 -0.00061 0.01066 0.01006 1.08264 D26 3.11884 -0.00044 0.00059 -0.01041 -0.00983 3.10902 D27 1.04588 -0.00000 0.00001 -0.00013 -0.00012 1.04577 D28 -3.11884 0.00044 -0.00059 0.01041 0.00983 -3.10902 D29 -1.07258 -0.00045 0.00061 -0.01066 -0.01006 -1.08264 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.02907 0.00028 -0.00058 0.00759 0.00702 -1.02204 D32 1.02907 -0.00028 0.00058 -0.00759 -0.00702 1.02204 D33 1.02296 -0.00046 0.00062 -0.01069 -0.01007 1.01288 D34 3.13548 -0.00017 0.00004 -0.00309 -0.00305 3.13243 D35 -1.08957 -0.00074 0.00120 -0.01828 -0.01710 -1.10667 D36 -1.02296 0.00046 -0.00062 0.01069 0.01007 -1.01288 D37 1.08957 0.00074 -0.00120 0.01828 0.01710 1.10667 D38 -3.13548 0.00017 -0.00004 0.00309 0.00305 -3.13243 Item Value Threshold Converged? Maximum Force 0.007848 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.032209 0.001800 NO RMS Displacement 0.009689 0.001200 NO Predicted change in Energy=-1.957713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.130119 -0.000000 -0.013347 2 6 0 0.137375 -0.000000 1.198808 3 8 0 1.265316 -0.000000 1.945204 4 6 0 2.507756 -0.000000 1.209366 5 6 0 6.181587 0.000000 2.541936 6 6 0 5.023066 0.000000 1.536513 7 6 0 3.646168 -0.000000 2.218894 8 6 0 -1.089853 0.000000 2.082752 9 1 0 -1.984499 0.000000 1.459162 10 1 0 -1.089141 -0.881684 2.732192 11 1 0 -1.089141 0.881684 2.732192 12 1 0 2.534849 0.883483 0.562304 13 1 0 2.534849 -0.883483 0.562304 14 1 0 3.551410 -0.880857 2.866912 15 1 0 3.551410 0.880857 2.866912 16 1 0 5.106383 0.878965 0.883041 17 1 0 5.106383 -0.878965 0.883041 18 1 0 7.150786 0.000000 2.031074 19 1 0 6.143781 0.885172 3.188036 20 1 0 6.143781 -0.885172 3.188036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212176 0.000000 3 O 2.263756 1.352538 0.000000 4 C 2.673609 2.370405 1.443994 0.000000 5 C 6.568846 6.191647 4.952355 3.908040 0.000000 6 C 5.132542 4.897348 3.779910 2.536495 1.533965 7 C 4.164793 3.654067 2.396532 1.521554 2.555916 8 C 2.425276 1.512430 2.359182 3.702107 7.285924 9 H 2.576799 2.137787 3.285960 4.499195 8.237558 10 H 3.130806 2.152435 2.634423 4.004253 7.326463 11 H 3.130806 2.152435 2.634423 4.004253 7.326463 12 H 2.625764 2.633166 2.074770 1.095429 4.242427 13 H 2.625764 2.633166 2.074770 1.095429 4.242427 14 H 4.558182 3.900527 2.617572 2.147692 2.792732 15 H 4.558182 3.900527 2.617572 2.147692 2.792732 16 H 5.132181 5.056019 4.081001 2.762594 2.163464 17 H 5.132181 5.056019 4.081001 2.762594 2.163464 18 H 7.312278 7.062620 5.886097 4.715181 1.095594 19 H 6.869972 6.388856 5.111515 4.233124 1.096542 20 H 6.869972 6.388856 5.111515 4.233124 1.096542 6 7 8 9 10 6 C 0.000000 7 C 1.536715 0.000000 8 C 6.137276 4.737977 0.000000 9 H 7.007992 5.681690 1.090530 0.000000 10 H 6.290158 4.843965 1.095052 1.788753 0.000000 11 H 6.290158 4.843965 1.095052 1.788753 1.763368 12 H 2.814401 2.181711 4.028743 4.691418 4.577940 13 H 2.814401 2.181711 4.028743 4.691418 4.223946 14 H 2.170632 1.097641 4.788751 5.779615 4.642506 15 H 2.170632 1.097641 4.788751 5.779615 4.965825 16 H 1.098429 2.165481 6.372223 7.168340 6.701027 17 H 1.098429 2.165481 6.372223 7.168340 6.465592 18 H 2.184441 3.509647 8.240801 9.153170 8.316570 19 H 2.183360 2.821496 7.370932 8.357121 7.459540 20 H 2.183360 2.821496 7.370932 8.357121 7.247274 11 12 13 14 15 11 H 0.000000 12 H 4.223946 0.000000 13 H 4.577940 1.766966 0.000000 14 H 4.965825 3.075307 2.518853 0.000000 15 H 4.642506 2.518853 3.075307 1.761715 0.000000 16 H 6.465592 2.591463 3.133988 3.074192 2.520652 17 H 6.701027 3.133988 2.591463 2.520652 3.074192 18 H 8.316570 4.923891 4.923891 3.798690 3.798690 19 H 7.247274 4.463056 4.800730 3.153152 2.612189 20 H 7.459540 4.800730 4.463056 2.612189 3.153152 16 17 18 19 20 16 H 0.000000 17 H 1.757929 0.000000 18 H 2.504026 2.504026 0.000000 19 H 2.527694 3.082430 1.770918 0.000000 20 H 3.082430 2.527694 1.770918 1.770344 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9882188 0.7068167 0.6549377 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2960479316 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002695 -0.000000 -0.008560 Rot= 1.000000 0.000000 0.000338 -0.000000 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334685649 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000591894 -0.000000001 0.001050729 2 6 -0.001063417 0.000000004 -0.000093385 3 8 -0.000651418 -0.000000001 0.000006521 4 6 0.000463171 -0.000000000 0.000432456 5 6 -0.000770713 0.000000000 -0.000885565 6 6 -0.000056401 -0.000000000 0.001857792 7 6 0.000920113 -0.000000000 -0.001593818 8 6 -0.000120528 -0.000000002 -0.000206913 9 1 -0.000033887 -0.000000000 0.000074088 10 1 0.000129959 -0.000044757 -0.000108845 11 1 0.000129959 0.000044757 -0.000108846 12 1 0.000293450 0.000003247 -0.000219083 13 1 0.000293450 -0.000003247 -0.000219083 14 1 -0.000170279 -0.000079418 0.000184051 15 1 -0.000170279 0.000079418 0.000184051 16 1 0.000035686 0.000105379 -0.000304373 17 1 0.000035686 -0.000105379 -0.000304373 18 1 0.000020600 0.000000000 0.000021742 19 1 0.000061476 0.000021296 0.000116428 20 1 0.000061476 -0.000021296 0.000116428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857792 RMS 0.000454938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187000 RMS 0.000275913 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.95D-04 DEPred=-1.96D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 8.4853D-01 1.8804D-01 Trust test= 9.94D-01 RLast= 6.27D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00288 Eigenvalues --- 0.00369 0.03415 0.03487 0.04028 0.04747 Eigenvalues --- 0.05047 0.05396 0.05419 0.05721 0.07096 Eigenvalues --- 0.07130 0.08136 0.08289 0.11240 0.12100 Eigenvalues --- 0.12186 0.13513 0.15327 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16199 0.21371 0.21904 Eigenvalues --- 0.22123 0.23534 0.25122 0.26473 0.27699 Eigenvalues --- 0.28519 0.28655 0.28819 0.34509 0.34716 Eigenvalues --- 0.34803 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35869 0.38668 0.877551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73404777D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.00912. Iteration 1 RMS(Cart)= 0.00219229 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29068 -0.00105 -0.00008 -0.00091 -0.00099 2.28969 R2 2.55593 -0.00003 -0.00011 0.00036 0.00025 2.55618 R3 2.85808 -0.00029 -0.00006 -0.00056 -0.00061 2.85747 R4 2.72875 0.00119 0.00007 0.00275 0.00282 2.73157 R5 2.87532 -0.00043 0.00004 -0.00199 -0.00194 2.87338 R6 2.07006 0.00014 -0.00002 0.00057 0.00056 2.07062 R7 2.07006 0.00014 -0.00002 0.00057 0.00056 2.07062 R8 2.89877 -0.00089 0.00003 -0.00346 -0.00343 2.89535 R9 2.07037 0.00001 -0.00000 0.00007 0.00007 2.07044 R10 2.07216 0.00008 -0.00001 0.00034 0.00033 2.07249 R11 2.07216 0.00008 -0.00001 0.00034 0.00033 2.07249 R12 2.90397 -0.00082 0.00004 -0.00329 -0.00325 2.90072 R13 2.07573 0.00027 -0.00001 0.00093 0.00091 2.07664 R14 2.07573 0.00027 -0.00001 0.00093 0.00091 2.07664 R15 2.07424 0.00019 -0.00001 0.00070 0.00069 2.07493 R16 2.07424 0.00019 -0.00001 0.00070 0.00069 2.07493 R17 2.06080 -0.00001 -0.00000 -0.00001 -0.00002 2.06079 R18 2.06935 -0.00003 -0.00001 0.00001 -0.00000 2.06935 R19 2.06935 -0.00003 -0.00001 0.00001 -0.00000 2.06935 A1 2.16136 -0.00095 -0.00001 -0.00351 -0.00352 2.15784 A2 2.18902 0.00040 -0.00004 0.00214 0.00210 2.19112 A3 1.93281 0.00055 0.00005 0.00137 0.00142 1.93423 A4 2.02231 0.00031 -0.00001 0.00130 0.00128 2.02359 A5 1.88142 -0.00006 0.00006 -0.00022 -0.00016 1.88126 A6 1.89894 0.00021 0.00007 0.00188 0.00195 1.90089 A7 1.89894 0.00021 0.00007 0.00188 0.00195 1.90089 A8 1.95348 -0.00014 -0.00009 -0.00065 -0.00074 1.95274 A9 1.95348 -0.00014 -0.00009 -0.00065 -0.00074 1.95274 A10 1.87647 -0.00006 -0.00000 -0.00206 -0.00206 1.87441 A11 1.94174 -0.00000 -0.00002 0.00029 0.00027 1.94201 A12 1.93923 0.00011 -0.00004 0.00115 0.00111 1.94034 A13 1.93923 0.00011 -0.00004 0.00115 0.00111 1.94034 A14 1.88099 -0.00006 0.00003 -0.00072 -0.00069 1.88030 A15 1.88099 -0.00006 0.00003 -0.00072 -0.00069 1.88030 A16 1.87892 -0.00012 0.00005 -0.00131 -0.00126 1.87766 A17 1.96671 0.00016 -0.00006 0.00199 0.00192 1.96863 A18 1.90990 -0.00002 -0.00003 0.00042 0.00039 1.91029 A19 1.90990 -0.00002 -0.00003 0.00042 0.00039 1.91029 A20 1.90936 -0.00003 -0.00002 0.00035 0.00032 1.90969 A21 1.90936 -0.00003 -0.00002 0.00035 0.00032 1.90969 A22 1.85526 -0.00007 0.00017 -0.00386 -0.00368 1.85158 A23 1.95601 0.00046 -0.00004 0.00304 0.00300 1.95901 A24 1.90404 -0.00021 -0.00001 -0.00122 -0.00123 1.90281 A25 1.90404 -0.00021 -0.00001 -0.00122 -0.00123 1.90281 A26 1.91719 -0.00003 -0.00003 0.00107 0.00104 1.91822 A27 1.91719 -0.00003 -0.00003 0.00107 0.00104 1.91822 A28 1.86295 0.00001 0.00014 -0.00308 -0.00294 1.86001 A29 1.90866 0.00020 -0.00004 0.00182 0.00179 1.91045 A30 1.92420 -0.00024 0.00000 -0.00153 -0.00153 1.92267 A31 1.92420 -0.00024 0.00000 -0.00153 -0.00153 1.92267 A32 1.91735 0.00004 -0.00000 0.00039 0.00039 1.91774 A33 1.91735 0.00004 -0.00000 0.00039 0.00039 1.91774 A34 1.87187 0.00019 0.00004 0.00043 0.00046 1.87233 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 2.10986 0.00003 -0.00002 0.00068 0.00066 2.11052 D5 -2.10986 -0.00003 0.00002 -0.00068 -0.00066 -2.11052 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -1.03173 0.00003 -0.00002 0.00068 0.00066 -1.03107 D8 1.03173 -0.00003 0.00002 -0.00068 -0.00066 1.03107 D9 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 1.01975 0.00008 0.00004 -0.00019 -0.00015 1.01960 D11 -1.01975 -0.00008 -0.00004 0.00019 0.00015 -1.01960 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 1.01451 -0.00011 0.00008 -0.00252 -0.00244 1.01207 D14 -1.01451 0.00011 -0.00008 0.00252 0.00244 -1.01207 D15 -1.05400 0.00014 0.00007 0.00179 0.00185 -1.05215 D16 3.10210 0.00003 0.00014 -0.00073 -0.00059 3.10151 D17 1.07309 0.00025 -0.00001 0.00430 0.00429 1.07738 D18 1.05400 -0.00014 -0.00007 -0.00179 -0.00185 1.05215 D19 -1.07309 -0.00025 0.00001 -0.00430 -0.00429 -1.07738 D20 -3.10210 -0.00003 -0.00014 0.00073 0.00059 -3.10151 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01319 0.00006 -0.00009 0.00208 0.00199 -1.01120 D23 1.01319 -0.00006 0.00009 -0.00208 -0.00199 1.01120 D24 -1.04577 0.00000 -0.00000 0.00006 0.00006 -1.04571 D25 1.08264 0.00006 -0.00009 0.00214 0.00205 1.08469 D26 3.10902 -0.00005 0.00009 -0.00202 -0.00193 3.10708 D27 1.04577 -0.00000 0.00000 -0.00006 -0.00006 1.04571 D28 -3.10902 0.00005 -0.00009 0.00202 0.00193 -3.10708 D29 -1.08264 -0.00006 0.00009 -0.00214 -0.00205 -1.08469 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.02204 0.00002 -0.00006 0.00124 0.00118 -1.02087 D32 1.02204 -0.00002 0.00006 -0.00124 -0.00118 1.02087 D33 1.01288 -0.00006 0.00009 -0.00212 -0.00203 1.01085 D34 3.13243 -0.00004 0.00003 -0.00088 -0.00085 3.13158 D35 -1.10667 -0.00008 0.00016 -0.00336 -0.00321 -1.10987 D36 -1.01288 0.00006 -0.00009 0.00212 0.00203 -1.01085 D37 1.10667 0.00008 -0.00016 0.00336 0.00321 1.10987 D38 -3.13243 0.00004 -0.00003 0.00088 0.00085 -3.13158 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.006218 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-1.368834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.130714 0.000000 -0.011693 2 6 0 0.135842 0.000000 1.199948 3 8 0 1.265211 0.000000 1.944426 4 6 0 2.508582 0.000000 1.207230 5 6 0 6.180109 -0.000000 2.542914 6 6 0 5.023726 -0.000000 1.537793 7 6 0 3.646543 0.000000 2.215715 8 6 0 -1.090818 -0.000000 2.084127 9 1 0 -1.986786 -0.000000 1.462452 10 1 0 -1.088093 -0.881835 2.733357 11 1 0 -1.088094 0.881834 2.733357 12 1 0 2.537223 0.883053 0.559147 13 1 0 2.537223 -0.883052 0.559147 14 1 0 3.549422 -0.880186 2.864912 15 1 0 3.549422 0.880187 2.864912 16 1 0 5.108376 0.878137 0.882568 17 1 0 5.108376 -0.878137 0.882569 18 1 0 7.149870 -0.000000 2.033041 19 1 0 6.142767 0.884904 3.189705 20 1 0 6.142767 -0.884904 3.189705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211651 0.000000 3 O 2.261301 1.352672 0.000000 4 C 2.672083 2.372751 1.445486 0.000000 5 C 6.566673 6.191665 4.951203 3.906938 0.000000 6 C 5.132493 4.899546 3.780449 2.536774 1.532152 7 C 4.162019 3.654696 2.396735 1.520525 2.554607 8 C 2.425820 1.512107 2.360167 3.704677 7.285387 9 H 2.580098 2.138798 3.287519 4.502607 8.238056 10 H 3.130243 2.151045 2.634024 4.005343 7.323979 11 H 3.130243 2.151045 2.634025 4.005343 7.323979 12 H 2.626200 2.637620 2.077690 1.095725 4.240959 13 H 2.626200 2.637620 2.077690 1.095725 4.240959 14 H 4.553806 3.898636 2.615271 2.146156 2.792655 15 H 4.553806 3.898636 2.615271 2.146156 2.792655 16 H 5.133026 5.059442 4.082718 2.763234 2.162518 17 H 5.133026 5.059442 4.082718 2.763234 2.162518 18 H 7.310916 7.063330 5.885326 4.714183 1.095631 19 H 6.868536 6.389471 5.111197 4.233269 1.096717 20 H 6.868536 6.389471 5.111197 4.233269 1.096717 6 7 8 9 10 6 C 0.000000 7 C 1.534996 0.000000 8 C 6.138903 4.739188 0.000000 9 H 7.010917 5.683467 1.090522 0.000000 10 H 6.289781 4.843797 1.095052 1.788988 0.000000 11 H 6.289782 4.843797 1.095052 1.788988 1.763669 12 H 2.814290 2.180502 4.033364 4.697063 4.580932 13 H 2.814290 2.180502 4.033364 4.697062 4.227305 14 H 2.170149 1.098006 4.787085 5.778513 4.639381 15 H 2.170149 1.098006 4.787085 5.778514 4.962719 16 H 1.098913 2.164569 6.375334 7.172776 6.702175 17 H 1.098913 2.164569 6.375333 7.172776 6.466967 18 H 2.183061 3.508086 8.240846 9.154455 8.314572 19 H 2.182686 2.821852 7.370896 8.357996 7.457544 20 H 2.182686 2.821852 7.370896 8.357995 7.245247 11 12 13 14 15 11 H 0.000000 12 H 4.227306 0.000000 13 H 4.580932 1.766105 0.000000 14 H 4.962719 3.074103 2.518156 0.000000 15 H 4.639382 2.518156 3.074103 1.760373 0.000000 16 H 6.466968 2.591420 3.133244 3.074366 2.521910 17 H 6.702176 3.133244 2.591420 2.521910 3.074366 18 H 8.314573 4.922262 4.922262 3.798679 3.798679 19 H 7.245248 4.463159 4.800568 3.153803 2.613609 20 H 7.457545 4.800568 4.463159 2.613609 3.153803 16 17 18 19 20 16 H 0.000000 17 H 1.756274 0.000000 18 H 2.502481 2.502481 0.000000 19 H 2.528416 3.082395 1.770644 0.000000 20 H 3.082395 2.528416 1.770644 1.769808 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9913383 0.7068382 0.6549712 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3255378677 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000407 0.000000 0.000378 Rot= 1.000000 -0.000000 -0.000032 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334698769 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000126274 0.000000021 0.000033230 2 6 -0.000011475 -0.000000064 -0.000119504 3 8 0.000068320 0.000000012 0.000210075 4 6 -0.000150081 0.000000007 -0.000153049 5 6 -0.000064753 -0.000000000 -0.000088597 6 6 -0.000077165 0.000000000 0.000173296 7 6 0.000237751 0.000000001 -0.000027064 8 6 0.000110539 0.000000023 -0.000002800 9 1 0.000058416 0.000000002 -0.000008194 10 1 0.000018534 -0.000004694 -0.000051486 11 1 0.000018527 0.000004694 -0.000051480 12 1 -0.000039071 -0.000024498 0.000026746 13 1 -0.000039073 0.000024497 0.000026747 14 1 -0.000001850 -0.000051903 0.000006168 15 1 -0.000001850 0.000051903 0.000006168 16 1 0.000001967 0.000076950 -0.000000876 17 1 0.000001968 -0.000076950 -0.000000876 18 1 -0.000003544 -0.000000000 -0.000003161 19 1 -0.000000443 0.000004060 0.000012329 20 1 -0.000000443 -0.000004060 0.000012329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237751 RMS 0.000067897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234425 RMS 0.000055146 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-05 DEPred=-1.37D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6592D-02 Trust test= 9.58D-01 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00288 Eigenvalues --- 0.00369 0.03397 0.03465 0.04104 0.04741 Eigenvalues --- 0.05043 0.05389 0.05408 0.05753 0.07124 Eigenvalues --- 0.07138 0.08135 0.08316 0.11238 0.12125 Eigenvalues --- 0.12206 0.13514 0.15174 0.15870 0.16000 Eigenvalues --- 0.16000 0.16002 0.16162 0.20814 0.21897 Eigenvalues --- 0.22136 0.23492 0.25310 0.26369 0.27332 Eigenvalues --- 0.28540 0.28661 0.29230 0.34335 0.34757 Eigenvalues --- 0.34805 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34883 Eigenvalues --- 0.37595 0.38743 0.875171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.01406992D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97116 0.02884 Iteration 1 RMS(Cart)= 0.00045095 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28969 -0.00003 0.00003 -0.00005 -0.00003 2.28966 R2 2.55618 0.00005 -0.00001 0.00026 0.00025 2.55643 R3 2.85747 -0.00023 0.00002 -0.00079 -0.00077 2.85670 R4 2.73157 -0.00011 -0.00008 -0.00010 -0.00018 2.73139 R5 2.87338 0.00013 0.00006 0.00032 0.00038 2.87375 R6 2.07062 -0.00004 -0.00002 -0.00007 -0.00008 2.07054 R7 2.07062 -0.00004 -0.00002 -0.00007 -0.00008 2.07054 R8 2.89535 -0.00010 0.00010 -0.00056 -0.00046 2.89489 R9 2.07044 -0.00000 -0.00000 -0.00000 -0.00001 2.07044 R10 2.07249 0.00001 -0.00001 0.00005 0.00004 2.07253 R11 2.07249 0.00001 -0.00001 0.00005 0.00004 2.07253 R12 2.90072 -0.00017 0.00009 -0.00081 -0.00071 2.90001 R13 2.07664 0.00006 -0.00003 0.00023 0.00020 2.07684 R14 2.07664 0.00006 -0.00003 0.00023 0.00020 2.07684 R15 2.07493 0.00005 -0.00002 0.00017 0.00015 2.07508 R16 2.07493 0.00005 -0.00002 0.00017 0.00015 2.07508 R17 2.06079 -0.00004 0.00000 -0.00012 -0.00012 2.06067 R18 2.06935 -0.00003 0.00000 -0.00008 -0.00008 2.06927 R19 2.06935 -0.00003 0.00000 -0.00008 -0.00008 2.06927 A1 2.15784 0.00021 0.00010 0.00056 0.00067 2.15851 A2 2.19112 -0.00008 -0.00006 -0.00022 -0.00028 2.19084 A3 1.93423 -0.00012 -0.00004 -0.00035 -0.00039 1.93384 A4 2.02359 -0.00020 -0.00004 -0.00059 -0.00062 2.02297 A5 1.88126 -0.00003 0.00000 -0.00018 -0.00018 1.88108 A6 1.90089 -0.00001 -0.00006 -0.00011 -0.00017 1.90072 A7 1.90089 -0.00001 -0.00006 -0.00011 -0.00017 1.90072 A8 1.95274 0.00003 0.00002 0.00021 0.00023 1.95297 A9 1.95274 0.00003 0.00002 0.00021 0.00023 1.95297 A10 1.87441 -0.00001 0.00006 -0.00002 0.00004 1.87445 A11 1.94201 -0.00001 -0.00001 -0.00002 -0.00003 1.94198 A12 1.94034 0.00001 -0.00003 0.00009 0.00006 1.94040 A13 1.94034 0.00001 -0.00003 0.00009 0.00006 1.94040 A14 1.88030 0.00000 0.00002 -0.00001 0.00001 1.88031 A15 1.88030 0.00000 0.00002 -0.00001 0.00001 1.88031 A16 1.87766 -0.00001 0.00004 -0.00015 -0.00011 1.87755 A17 1.96863 0.00002 -0.00006 0.00011 0.00006 1.96869 A18 1.91029 -0.00001 -0.00001 -0.00009 -0.00010 1.91019 A19 1.91029 -0.00001 -0.00001 -0.00009 -0.00010 1.91019 A20 1.90969 -0.00001 -0.00001 -0.00007 -0.00008 1.90961 A21 1.90969 -0.00001 -0.00001 -0.00007 -0.00008 1.90961 A22 1.85158 0.00003 0.00011 0.00022 0.00033 1.85191 A23 1.95901 0.00006 -0.00009 0.00043 0.00034 1.95935 A24 1.90281 -0.00002 0.00004 -0.00020 -0.00016 1.90265 A25 1.90281 -0.00002 0.00004 -0.00020 -0.00016 1.90265 A26 1.91822 -0.00002 -0.00003 -0.00004 -0.00007 1.91815 A27 1.91822 -0.00002 -0.00003 -0.00004 -0.00007 1.91815 A28 1.86001 0.00002 0.00008 0.00002 0.00011 1.86012 A29 1.91045 -0.00005 -0.00005 -0.00023 -0.00028 1.91017 A30 1.92267 -0.00003 0.00004 -0.00027 -0.00023 1.92244 A31 1.92267 -0.00003 0.00004 -0.00027 -0.00023 1.92244 A32 1.91774 0.00003 -0.00001 0.00012 0.00011 1.91785 A33 1.91774 0.00003 -0.00001 0.00012 0.00011 1.91785 A34 1.87233 0.00006 -0.00001 0.00055 0.00053 1.87286 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.11052 -0.00002 -0.00002 -0.00017 -0.00018 2.11033 D5 -2.11052 0.00002 0.00002 0.00017 0.00019 -2.11033 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D7 -1.03107 -0.00002 -0.00002 -0.00017 -0.00019 -1.03127 D8 1.03107 0.00002 0.00002 0.00017 0.00018 1.03126 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.01960 -0.00001 0.00000 -0.00007 -0.00007 1.01953 D11 -1.01960 0.00001 -0.00000 0.00007 0.00007 -1.01953 D12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D13 1.01207 0.00000 0.00007 -0.00009 -0.00002 1.01204 D14 -1.01207 -0.00000 -0.00007 0.00009 0.00002 -1.01204 D15 -1.05215 -0.00002 -0.00005 -0.00013 -0.00019 -1.05233 D16 3.10151 -0.00002 0.00002 -0.00023 -0.00021 3.10130 D17 1.07738 -0.00002 -0.00012 -0.00004 -0.00016 1.07721 D18 1.05215 0.00002 0.00005 0.00013 0.00019 1.05233 D19 -1.07738 0.00002 0.00012 0.00004 0.00016 -1.07721 D20 -3.10151 0.00002 -0.00002 0.00023 0.00021 -3.10130 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.01120 -0.00001 -0.00006 -0.00008 -0.00014 -1.01133 D23 1.01120 0.00001 0.00006 0.00008 0.00014 1.01133 D24 -1.04571 0.00000 -0.00000 0.00003 0.00003 -1.04568 D25 1.08469 -0.00001 -0.00006 -0.00005 -0.00011 1.08458 D26 3.10708 0.00001 0.00006 0.00011 0.00017 3.10725 D27 1.04571 -0.00000 0.00000 -0.00003 -0.00003 1.04568 D28 -3.10708 -0.00001 -0.00006 -0.00011 -0.00017 -3.10725 D29 -1.08469 0.00001 0.00006 0.00005 0.00011 -1.08458 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -1.02087 -0.00000 -0.00003 0.00001 -0.00003 -1.02089 D32 1.02087 0.00000 0.00003 -0.00001 0.00003 1.02089 D33 1.01085 0.00001 0.00006 0.00009 0.00015 1.01101 D34 3.13158 0.00001 0.00002 0.00010 0.00013 3.13170 D35 -1.10987 0.00001 0.00009 0.00008 0.00018 -1.10969 D36 -1.01085 -0.00001 -0.00006 -0.00009 -0.00015 -1.01101 D37 1.10987 -0.00001 -0.00009 -0.00008 -0.00018 1.10969 D38 -3.13158 -0.00001 -0.00002 -0.00010 -0.00013 -3.13170 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-5.070367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2117 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3527 -DE/DX = 0.0001 ! ! R3 R(2,8) 1.5121 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.4455 -DE/DX = -0.0001 ! ! R5 R(4,7) 1.5205 -DE/DX = 0.0001 ! ! R6 R(4,12) 1.0957 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0957 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = -0.0001 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.535 -DE/DX = -0.0002 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0001 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0001 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0951 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0951 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6353 -DE/DX = 0.0002 ! ! A2 A(1,2,8) 125.5417 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 110.823 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 115.9434 -DE/DX = -0.0002 ! ! A5 A(3,4,7) 107.7882 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9129 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.9129 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8838 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8838 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.3959 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2689 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1733 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1733 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7335 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7335 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5818 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7942 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4517 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4517 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.417 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.417 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.0877 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2431 -DE/DX = 0.0001 ! ! A24 A(4,7,14) 109.023 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.023 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9062 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9062 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5707 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.4607 -DE/DX = -0.0001 ! ! A30 A(2,8,10) 110.1608 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1608 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8784 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8784 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2766 -DE/DX = 0.0001 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) -180.0 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 120.9238 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -120.9238 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -59.0762 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 59.0762 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.4188 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.4188 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9872 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9872 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2835 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7037 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.7292 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2835 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.7292 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7037 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9373 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9373 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9147 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1481 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0226 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9147 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0226 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1481 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4914 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4914 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9177 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4263 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5909 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9177 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5909 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01364838 RMS(Int)= 0.00405697 Iteration 2 RMS(Cart)= 0.00016104 RMS(Int)= 0.00405545 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00405545 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405545 Iteration 1 RMS(Cart)= 0.00517374 RMS(Int)= 0.00153722 Iteration 2 RMS(Cart)= 0.00196120 RMS(Int)= 0.00170853 Iteration 3 RMS(Cart)= 0.00074329 RMS(Int)= 0.00184947 Iteration 4 RMS(Cart)= 0.00028169 RMS(Int)= 0.00191111 Iteration 5 RMS(Cart)= 0.00010675 RMS(Int)= 0.00193550 Iteration 6 RMS(Cart)= 0.00004045 RMS(Int)= 0.00194489 Iteration 7 RMS(Cart)= 0.00001533 RMS(Int)= 0.00194846 Iteration 8 RMS(Cart)= 0.00000581 RMS(Int)= 0.00194982 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00195034 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00195053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.129264 -0.061435 -0.010961 2 6 0 0.136032 -0.016807 1.199889 3 8 0 1.265356 -0.021090 1.944662 4 6 0 2.508292 -0.001721 1.207157 5 6 0 6.179680 0.001140 2.542994 6 6 0 5.023519 0.009276 1.538018 7 6 0 3.646649 -0.010023 2.215466 8 6 0 -1.089808 0.015874 2.083942 9 1 0 -1.985851 0.005908 1.462558 10 1 0 -1.093152 -0.848480 2.756241 11 1 0 -1.080104 0.914835 2.709147 12 1 0 2.530788 0.891395 0.572828 13 1 0 2.542100 -0.874434 0.545518 14 1 0 3.555174 -0.900853 2.850968 15 1 0 3.543896 0.859485 2.878192 16 1 0 5.102576 0.898163 0.896541 17 1 0 5.113828 -0.858265 0.869377 18 1 0 7.149412 0.015236 2.033256 19 1 0 6.136698 0.875667 3.203454 20 1 0 6.148035 -0.893871 3.176087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211691 0.000000 3 O 2.262033 1.352804 0.000000 4 C 2.673416 2.372319 1.445399 0.000000 5 C 6.567658 6.191118 4.950664 3.906860 0.000000 6 C 5.134011 4.899239 3.780221 2.536918 1.531911 7 C 4.163126 3.654569 2.396667 1.520727 2.554143 8 C 2.425022 1.511721 2.359568 3.703429 7.283983 9 H 2.578664 2.138200 3.286868 4.501401 8.236702 10 H 3.125883 2.150536 2.627888 4.010868 7.325395 11 H 3.132836 2.150535 2.638480 3.996578 7.318942 12 H 2.648775 2.636833 2.077468 1.095690 4.241288 13 H 2.606226 2.636833 2.077468 1.095690 4.241288 14 H 4.542259 3.898478 2.615079 2.146278 2.792217 15 H 4.566729 3.898478 2.615079 2.146278 2.792217 16 H 5.145699 5.059224 4.082626 2.763436 2.162316 17 H 5.124042 5.059224 4.082626 2.763436 2.162316 18 H 7.312126 7.062792 5.884835 4.714098 1.095633 19 H 6.877491 6.388958 5.110646 4.233242 1.096747 20 H 6.861182 6.388958 5.110646 4.233242 1.096747 6 7 8 9 10 6 C 0.000000 7 C 1.534627 0.000000 8 C 6.137658 4.738353 0.000000 9 H 7.009777 5.682621 1.090464 0.000000 10 H 6.295512 4.843672 1.095036 1.788996 0.000000 11 H 6.280589 4.841619 1.095037 1.788996 1.763992 12 H 2.814860 2.180816 4.019790 4.687828 4.574647 13 H 2.814860 2.180816 4.043532 4.703011 4.254765 14 H 2.169841 1.098093 4.796308 5.783844 4.649586 15 H 2.169841 1.098093 4.776371 5.771544 4.943099 16 H 1.099028 2.164275 6.366629 7.166749 6.700469 17 H 1.099028 2.164275 6.381566 7.176636 6.487446 18 H 2.182824 3.507590 8.239376 9.153077 8.319170 19 H 2.182540 2.821509 7.363079 8.352425 7.446033 20 H 2.182540 2.821509 7.376095 8.360974 7.253490 11 12 13 14 15 11 H 0.000000 12 H 4.195586 0.000000 13 H 4.582918 1.766076 0.000000 14 H 4.980224 3.074319 2.518355 0.000000 15 H 4.627420 2.518355 3.074319 1.760585 0.000000 16 H 6.442930 2.592090 3.133903 3.074198 2.521492 17 H 6.700256 3.133903 2.592090 2.521492 3.074198 18 H 8.306085 4.922621 4.922621 3.798213 3.798213 19 H 7.233817 4.463522 4.800897 3.153496 2.613174 20 H 7.465617 4.800897 4.463522 2.613174 3.153496 16 17 18 19 20 16 H 0.000000 17 H 1.756675 0.000000 18 H 2.502243 2.502243 0.000000 19 H 2.528194 3.082321 1.770677 0.000000 20 H 3.082321 2.528194 1.770677 1.769786 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9909403 0.7068770 0.6550536 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3388317965 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000317 -0.058739 0.000585 Rot= 0.999982 0.005923 -0.000021 -0.000566 Ang= 0.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334612369 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000136219 0.001895725 0.000065065 2 6 -0.000208600 -0.004067667 -0.000014648 3 8 0.000060056 0.002479968 -0.000049267 4 6 -0.000006478 -0.001275528 -0.000067590 5 6 0.000028417 0.000008140 0.000010091 6 6 -0.000024801 -0.000026077 -0.000034797 7 6 0.000039624 0.000111144 0.000021725 8 6 -0.000005806 0.000720194 0.000031836 9 1 -0.000001442 -0.000005727 0.000003518 10 1 0.000108886 0.000001868 -0.000080916 11 1 -0.000123741 -0.000027555 0.000070842 12 1 -0.000065725 0.000087350 -0.000002166 13 1 0.000076406 0.000087503 0.000050549 14 1 -0.000034118 -0.000002256 -0.000039538 15 1 0.000006819 -0.000004240 0.000012304 16 1 0.000012749 0.000006106 0.000003490 17 1 -0.000004788 0.000010386 0.000012957 18 1 0.000000726 -0.000000786 0.000006976 19 1 0.000004364 -0.000003747 0.000003019 20 1 0.000001232 0.000005198 -0.000003451 ------------------------------------------------------------------- Cartesian Forces: Max 0.004067667 RMS 0.000690444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001715695 RMS 0.000251209 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00290 Eigenvalues --- 0.00369 0.03397 0.03464 0.04104 0.04741 Eigenvalues --- 0.05044 0.05389 0.05408 0.05752 0.07128 Eigenvalues --- 0.07140 0.08137 0.08316 0.11238 0.12127 Eigenvalues --- 0.12205 0.13513 0.15174 0.15870 0.16000 Eigenvalues --- 0.16000 0.16002 0.16162 0.20813 0.21897 Eigenvalues --- 0.22137 0.23492 0.25306 0.26365 0.27331 Eigenvalues --- 0.28540 0.28661 0.29229 0.34335 0.34757 Eigenvalues --- 0.34805 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34883 Eigenvalues --- 0.37595 0.38743 0.875171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.41576663D-04 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07174670 RMS(Int)= 0.00316167 Iteration 2 RMS(Cart)= 0.00540144 RMS(Int)= 0.00084985 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00084981 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084981 Iteration 1 RMS(Cart)= 0.00004183 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00001492 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00001541 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28976 -0.00014 0.00000 -0.00015 -0.00015 2.28961 R2 2.55643 0.00003 0.00000 0.00013 0.00013 2.55656 R3 2.85674 0.00005 0.00000 0.00016 0.00016 2.85690 R4 2.73141 0.00003 0.00000 0.00005 0.00005 2.73146 R5 2.87376 0.00002 0.00000 0.00009 0.00009 2.87385 R6 2.07055 0.00007 0.00000 0.00020 0.00020 2.07075 R7 2.07055 -0.00010 0.00000 -0.00029 -0.00029 2.07027 R8 2.89489 0.00004 0.00000 0.00016 0.00016 2.89505 R9 2.07045 -0.00000 0.00000 -0.00001 -0.00001 2.07044 R10 2.07255 -0.00000 0.00000 -0.00001 -0.00001 2.07254 R11 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R12 2.90002 0.00002 0.00000 0.00007 0.00007 2.90010 R13 2.07686 0.00000 0.00000 0.00001 0.00001 2.07687 R14 2.07686 -0.00002 0.00000 -0.00005 -0.00005 2.07681 R15 2.07510 -0.00002 0.00000 -0.00006 -0.00006 2.07504 R16 2.07510 0.00000 0.00000 0.00001 0.00001 2.07510 R17 2.06068 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R18 2.06932 -0.00005 0.00000 -0.00015 -0.00015 2.06917 R19 2.06932 0.00002 0.00000 0.00005 0.00005 2.06937 A1 2.15880 -0.00014 0.00000 0.00087 -0.00382 2.15499 A2 2.19034 0.00011 0.00000 0.00164 -0.00304 2.18729 A3 1.93376 0.00006 0.00000 0.00150 -0.00316 1.93060 A4 2.02296 0.00002 0.00000 0.00004 0.00004 2.02300 A5 1.88107 0.00001 0.00000 -0.00000 -0.00000 1.88107 A6 1.90072 -0.00008 0.00000 -0.00124 -0.00124 1.89949 A7 1.90072 0.00008 0.00000 0.00118 0.00118 1.90190 A8 1.95297 -0.00001 0.00000 -0.00046 -0.00046 1.95251 A9 1.95297 -0.00002 0.00000 0.00030 0.00030 1.95327 A10 1.87445 0.00002 0.00000 0.00021 0.00021 1.87466 A11 1.94197 0.00001 0.00000 0.00006 0.00006 1.94203 A12 1.94040 0.00001 0.00000 0.00004 0.00004 1.94044 A13 1.94040 -0.00000 0.00000 -0.00003 -0.00003 1.94037 A14 1.88031 -0.00001 0.00000 -0.00001 -0.00001 1.88030 A15 1.88031 -0.00000 0.00000 -0.00003 -0.00003 1.88028 A16 1.87755 -0.00000 0.00000 -0.00003 -0.00003 1.87752 A17 1.96868 0.00001 0.00000 0.00003 0.00003 1.96871 A18 1.91019 -0.00001 0.00000 -0.00012 -0.00012 1.91007 A19 1.91019 0.00000 0.00000 -0.00000 -0.00000 1.91019 A20 1.90961 0.00001 0.00000 0.00007 0.00007 1.90968 A21 1.90961 -0.00001 0.00000 -0.00004 -0.00004 1.90957 A22 1.85191 0.00000 0.00000 0.00006 0.00006 1.85197 A23 1.95935 0.00003 0.00000 0.00009 0.00009 1.95944 A24 1.90265 -0.00005 0.00000 -0.00057 -0.00057 1.90208 A25 1.90265 0.00001 0.00000 0.00028 0.00028 1.90293 A26 1.91816 0.00001 0.00000 -0.00000 -0.00000 1.91815 A27 1.91816 -0.00001 0.00000 0.00012 0.00012 1.91828 A28 1.86012 0.00001 0.00000 0.00008 0.00008 1.86020 A29 1.91015 0.00000 0.00000 -0.00003 -0.00003 1.91012 A30 1.92245 -0.00024 0.00000 -0.00167 -0.00167 1.92078 A31 1.92245 0.00026 0.00000 0.00183 0.00183 1.92428 A32 1.91785 0.00006 0.00000 -0.00006 -0.00006 1.91779 A33 1.91785 -0.00007 0.00000 -0.00002 -0.00002 1.91783 A34 1.87287 -0.00001 0.00000 -0.00006 -0.00006 1.87281 D1 0.06283 -0.00172 0.00000 0.00000 0.00000 0.06283 D2 -3.10323 -0.00051 0.00000 0.17142 0.17111 -2.93212 D3 -0.01250 0.00067 0.00000 0.08889 0.08878 0.07628 D4 2.09782 0.00059 0.00000 0.08775 0.08764 2.18546 D5 -2.12283 0.00059 0.00000 0.08778 0.08767 -2.03516 D6 -3.12909 -0.00056 0.00000 -0.08628 -0.08617 3.06793 D7 -1.01877 -0.00064 0.00000 -0.08742 -0.08731 -1.10607 D8 1.04377 -0.00064 0.00000 -0.08739 -0.08728 0.95649 D9 -3.14159 -0.00009 0.00000 -0.01616 -0.01616 3.12543 D10 1.01953 -0.00004 0.00000 -0.01489 -0.01489 1.00465 D11 -1.01953 -0.00006 0.00000 -0.01510 -0.01510 -1.03464 D12 3.14159 0.00006 0.00000 0.00141 0.00141 -3.14018 D13 1.01204 0.00006 0.00000 0.00175 0.00175 1.01380 D14 -1.01204 0.00007 0.00000 0.00182 0.00182 -1.01023 D15 -1.05233 -0.00003 0.00000 -0.00039 -0.00039 -1.05272 D16 3.10130 -0.00003 0.00000 -0.00004 -0.00004 3.10126 D17 1.07721 -0.00002 0.00000 0.00002 0.00002 1.07723 D18 1.05233 -0.00003 0.00000 -0.00022 -0.00022 1.05211 D19 -1.07721 -0.00003 0.00000 0.00012 0.00012 -1.07709 D20 -3.10130 -0.00002 0.00000 0.00018 0.00018 -3.10112 D21 3.14159 -0.00000 0.00000 0.00005 0.00005 -3.14154 D22 -1.01133 0.00000 0.00000 0.00007 0.00007 -1.01126 D23 1.01133 -0.00000 0.00000 0.00008 0.00008 1.01141 D24 -1.04568 -0.00000 0.00000 0.00010 0.00010 -1.04558 D25 1.08458 0.00000 0.00000 0.00012 0.00012 1.08470 D26 3.10725 0.00000 0.00000 0.00013 0.00013 3.10737 D27 1.04568 -0.00000 0.00000 0.00007 0.00007 1.04575 D28 -3.10725 0.00000 0.00000 0.00009 0.00009 -3.10716 D29 -1.08458 -0.00000 0.00000 0.00010 0.00010 -1.08448 D30 -3.14159 0.00002 0.00000 0.00047 0.00047 -3.14112 D31 -1.02090 -0.00002 0.00000 -0.00020 -0.00020 -1.02109 D32 1.02090 -0.00001 0.00000 -0.00003 -0.00003 1.02087 D33 1.01101 0.00002 0.00000 0.00056 0.00056 1.01157 D34 3.13170 -0.00001 0.00000 -0.00011 -0.00011 3.13159 D35 -1.10969 -0.00000 0.00000 0.00006 0.00006 -1.10963 D36 -1.01101 0.00002 0.00000 0.00046 0.00046 -1.01054 D37 1.10969 -0.00002 0.00000 -0.00021 -0.00021 1.10948 D38 -3.13170 -0.00000 0.00000 -0.00004 -0.00004 -3.13174 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.266978 0.001800 NO RMS Displacement 0.072140 0.001200 NO Predicted change in Energy=-1.264136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.130122 -0.121873 -0.008907 2 6 0 0.133714 -0.132524 1.202651 3 8 0 1.264428 -0.140907 1.945400 4 6 0 2.504860 -0.054827 1.208395 5 6 0 6.176003 0.034427 2.542554 6 6 0 5.018728 0.035054 1.538700 7 6 0 3.644361 -0.055692 2.215517 8 6 0 -1.079395 0.068496 2.082147 9 1 0 -1.970635 0.147187 1.458765 10 1 0 -1.183424 -0.772032 2.776138 11 1 0 -0.964831 0.975876 2.684388 12 1 0 2.494683 0.859359 0.604305 13 1 0 2.568608 -0.903160 0.518128 14 1 0 3.585389 -0.969996 2.820757 15 1 0 3.511698 0.786965 2.906997 16 1 0 5.065382 0.947127 0.927296 17 1 0 5.138732 -0.805937 0.841467 18 1 0 7.143892 0.099979 2.033344 19 1 0 6.103001 0.884280 3.231950 20 1 0 6.177066 -0.881803 3.145341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211610 0.000000 3 O 2.259718 1.352871 0.000000 4 C 2.669400 2.372426 1.445427 0.000000 5 C 6.564073 6.191323 4.950849 3.907076 0.000000 6 C 5.130124 4.899426 3.780362 2.537067 1.531995 7 C 4.159605 3.654647 2.396728 1.520776 2.554268 8 C 2.423155 1.511805 2.357129 3.691279 7.270072 9 H 2.576749 2.138251 3.284120 4.487043 8.219187 10 H 3.147155 2.149345 2.660906 4.071319 7.407165 11 H 3.107702 2.151951 2.600558 3.908920 7.204023 12 H 2.632488 2.629834 2.076679 1.095794 4.241396 13 H 2.614266 2.644081 2.078226 1.095537 4.241541 14 H 4.545897 3.903036 2.615435 2.145877 2.792408 15 H 4.556703 3.893717 2.614544 2.146529 2.792428 16 H 5.135760 5.055969 4.082598 2.763911 2.162304 17 H 5.126134 5.063018 4.083034 2.763347 2.162369 18 H 7.308418 7.063053 5.885054 4.714353 1.095628 19 H 6.869554 6.386261 5.110578 4.233593 1.096743 20 H 6.862383 6.391993 5.111047 4.233290 1.096736 6 7 8 9 10 6 C 0.000000 7 C 1.534666 0.000000 8 C 6.122381 4.727270 0.000000 9 H 6.990719 5.669393 1.090461 0.000000 10 H 6.375682 4.912733 1.094957 1.788892 0.000000 11 H 6.164472 4.746432 1.095061 1.789000 1.763911 12 H 2.814849 2.180615 3.947596 4.601778 4.572391 13 H 2.815120 2.180958 4.086343 4.753184 4.381044 14 H 2.169851 1.098064 4.835724 5.828596 4.773129 15 H 2.169965 1.098096 4.719609 5.706371 4.948915 16 H 1.099031 2.164362 6.313791 7.101261 6.739532 17 H 1.099000 2.164261 6.400705 7.199486 6.611638 18 H 2.182936 3.507726 8.223492 9.132742 8.405732 19 H 2.182642 2.821629 7.319451 8.298861 7.486195 20 H 2.182583 2.821635 7.395247 8.383818 7.370561 11 12 13 14 15 11 H 0.000000 12 H 4.038385 0.000000 13 H 4.550676 1.766173 0.000000 14 H 4.950709 3.073896 2.518017 0.000000 15 H 4.486039 2.518323 3.074515 1.760619 0.000000 16 H 6.281056 2.592397 3.134464 3.074237 2.521667 17 H 6.620022 3.133760 2.592207 2.521384 3.074247 18 H 8.181836 4.922799 4.922946 3.798395 3.798428 19 H 7.089602 4.463754 4.801219 3.153694 2.613411 20 H 7.393926 4.800881 4.463595 2.613412 3.153694 16 17 18 19 20 16 H 0.000000 17 H 1.756696 0.000000 18 H 2.502240 2.502383 0.000000 19 H 2.528247 3.082378 1.770661 0.000000 20 H 3.082296 2.528187 1.770645 1.769755 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9565916 0.7081991 0.6567176 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.4903118176 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000961 -0.111478 0.001245 Rot= 0.999979 0.005838 -0.000018 -0.002661 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.333175622 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000712921 -0.006005182 -0.000559313 2 6 0.001802048 0.019472344 -0.000843327 3 8 0.000482706 -0.002336778 0.000867021 4 6 0.000052233 -0.003054554 -0.000100613 5 6 -0.000004951 0.000005993 -0.000000245 6 6 -0.000011921 0.000018439 -0.000002632 7 6 0.000014207 -0.000134168 0.000010345 8 6 -0.001455907 -0.007643241 0.000647569 9 1 -0.000109706 -0.000597756 0.000031057 10 1 -0.001256067 0.000215518 0.000963989 11 1 0.001207136 -0.000240046 -0.000990351 12 1 -0.000413702 0.000120362 -0.000018453 13 1 0.000412260 0.000142586 -0.000000658 14 1 0.000005395 0.000012440 -0.000002548 15 1 -0.000011753 0.000005787 -0.000000585 16 1 0.000015559 0.000008336 -0.000010384 17 1 -0.000011301 0.000005412 0.000011033 18 1 -0.000001184 0.000001812 -0.000002857 19 1 0.000001473 0.000001635 0.000002589 20 1 -0.000003603 0.000001060 -0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.019472344 RMS 0.002894179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006682437 RMS 0.001285253 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.44D-03 DEPred=-1.26D-04 R=-1.14D+01 Trust test=-1.14D+01 RLast= 2.76D-01 DXMaxT set to 2.52D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00364 Eigenvalues --- 0.03397 0.03463 0.04103 0.04262 0.04741 Eigenvalues --- 0.05068 0.05389 0.05408 0.05752 0.07138 Eigenvalues --- 0.07176 0.08138 0.08316 0.11238 0.12127 Eigenvalues --- 0.12205 0.13525 0.15174 0.15870 0.16000 Eigenvalues --- 0.16002 0.16162 0.16632 0.20812 0.21898 Eigenvalues --- 0.22137 0.23494 0.25167 0.26248 0.27322 Eigenvalues --- 0.28540 0.28664 0.29211 0.34335 0.34756 Eigenvalues --- 0.34805 0.34806 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34839 0.34883 Eigenvalues --- 0.37584 0.38767 0.875271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.72903774D-06 EMin= 2.36197463D-03 Quartic linear search produced a step of -0.92769. Iteration 1 RMS(Cart)= 0.06464836 RMS(Int)= 0.00253299 Iteration 2 RMS(Cart)= 0.00427912 RMS(Int)= 0.00006427 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00006407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006407 Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000588 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28961 0.00051 0.00014 -0.00010 0.00005 2.28966 R2 2.55656 0.00088 -0.00012 0.00030 0.00018 2.55674 R3 2.85690 0.00058 -0.00015 0.00026 0.00011 2.85701 R4 2.73146 -0.00008 -0.00005 0.00001 -0.00004 2.73142 R5 2.87385 -0.00000 -0.00009 0.00011 0.00002 2.87387 R6 2.07075 0.00011 -0.00018 0.00020 0.00002 2.07077 R7 2.07027 -0.00009 0.00027 -0.00030 -0.00003 2.07023 R8 2.89505 -0.00001 -0.00015 0.00016 0.00001 2.89506 R9 2.07044 0.00000 0.00001 -0.00001 -0.00000 2.07044 R10 2.07254 0.00000 0.00001 -0.00001 -0.00000 2.07254 R11 2.07253 -0.00000 0.00002 -0.00002 -0.00000 2.07253 R12 2.90010 -0.00001 -0.00007 0.00007 -0.00000 2.90010 R13 2.07687 0.00001 -0.00000 0.00001 0.00000 2.07687 R14 2.07681 -0.00001 0.00005 -0.00005 -0.00000 2.07681 R15 2.07504 -0.00001 0.00005 -0.00006 -0.00000 2.07504 R16 2.07510 0.00001 -0.00001 0.00001 0.00000 2.07510 R17 2.06067 0.00003 0.00000 -0.00000 0.00000 2.06067 R18 2.06917 0.00056 0.00014 -0.00003 0.00011 2.06928 R19 2.06937 -0.00062 -0.00004 -0.00009 -0.00013 2.06924 A1 2.15499 -0.00030 0.00354 -0.00107 0.00282 2.15780 A2 2.18729 0.00028 0.00282 0.00068 0.00385 2.19114 A3 1.93060 0.00106 0.00293 0.00030 0.00358 1.93418 A4 2.02300 0.00009 -0.00003 0.00001 -0.00003 2.02297 A5 1.88107 -0.00003 0.00000 -0.00002 -0.00002 1.88105 A6 1.89949 -0.00040 0.00115 -0.00155 -0.00040 1.89909 A7 1.90190 0.00042 -0.00109 0.00146 0.00037 1.90227 A8 1.95251 0.00030 0.00042 -0.00035 0.00007 1.95259 A9 1.95327 -0.00028 -0.00028 0.00025 -0.00004 1.95324 A10 1.87466 -0.00001 -0.00019 0.00021 0.00001 1.87468 A11 1.94203 -0.00000 -0.00005 0.00006 0.00000 1.94203 A12 1.94044 0.00000 -0.00004 0.00004 -0.00000 1.94044 A13 1.94037 -0.00000 0.00003 -0.00004 -0.00001 1.94036 A14 1.88030 -0.00000 0.00001 -0.00001 0.00000 1.88030 A15 1.88028 0.00000 0.00003 -0.00003 0.00000 1.88029 A16 1.87752 0.00000 0.00003 -0.00003 -0.00000 1.87752 A17 1.96871 -0.00001 -0.00002 0.00003 0.00000 1.96871 A18 1.91007 -0.00001 0.00011 -0.00012 -0.00001 1.91006 A19 1.91019 0.00001 0.00000 0.00000 0.00000 1.91019 A20 1.90968 0.00002 -0.00006 0.00008 0.00001 1.90969 A21 1.90957 -0.00001 0.00003 -0.00004 -0.00001 1.90956 A22 1.85197 -0.00000 -0.00006 0.00007 0.00001 1.85198 A23 1.95944 -0.00001 -0.00008 0.00008 0.00000 1.95944 A24 1.90208 0.00001 0.00053 -0.00053 0.00000 1.90208 A25 1.90293 -0.00001 -0.00026 0.00025 -0.00001 1.90292 A26 1.91815 0.00001 0.00000 0.00001 0.00001 1.91817 A27 1.91828 -0.00000 -0.00011 0.00010 -0.00001 1.91827 A28 1.86020 -0.00000 -0.00008 0.00008 0.00000 1.86021 A29 1.91012 0.00002 0.00003 -0.00006 -0.00003 1.91009 A30 1.92078 0.00262 0.00155 -0.00030 0.00125 1.92203 A31 1.92428 -0.00257 -0.00170 0.00049 -0.00121 1.92307 A32 1.91779 -0.00091 0.00005 -0.00027 -0.00022 1.91757 A33 1.91783 0.00087 0.00002 0.00018 0.00021 1.91803 A34 1.87281 -0.00002 0.00005 -0.00004 0.00001 1.87282 D1 0.06283 0.00074 -0.00000 0.00000 -0.00000 0.06283 D2 -2.93212 -0.00668 -0.15873 0.00055 -0.15807 -3.09019 D3 0.07628 -0.00390 -0.08236 0.00830 -0.07410 0.00218 D4 2.18546 -0.00337 -0.08130 0.00774 -0.07360 2.11186 D5 -2.03516 -0.00335 -0.08133 0.00780 -0.07356 -2.10872 D6 3.06793 0.00364 0.07994 0.00756 0.08754 -3.12772 D7 -1.10607 0.00417 0.08100 0.00700 0.08804 -1.01804 D8 0.95649 0.00418 0.08097 0.00706 0.08807 1.04456 D9 3.12543 -0.00003 0.01499 -0.01859 -0.00360 3.12183 D10 1.00465 -0.00014 0.01381 -0.01725 -0.00344 1.00121 D11 -1.03464 -0.00014 0.01401 -0.01744 -0.00343 -1.03807 D12 -3.14018 0.00024 -0.00131 0.00194 0.00064 -3.13955 D13 1.01380 0.00022 -0.00163 0.00224 0.00062 1.01442 D14 -1.01023 0.00023 -0.00168 0.00230 0.00062 -1.00961 D15 -1.05272 -0.00009 0.00036 -0.00018 0.00017 -1.05255 D16 3.10126 -0.00011 0.00004 0.00011 0.00015 3.10141 D17 1.07723 -0.00011 -0.00002 0.00017 0.00015 1.07739 D18 1.05211 -0.00009 0.00021 0.00001 0.00022 1.05233 D19 -1.07709 -0.00011 -0.00011 0.00031 0.00020 -1.07690 D20 -3.10112 -0.00011 -0.00017 0.00036 0.00020 -3.10093 D21 -3.14154 -0.00001 -0.00005 0.00005 0.00001 -3.14154 D22 -1.01126 0.00000 -0.00006 0.00008 0.00001 -1.01125 D23 1.01141 0.00000 -0.00007 0.00009 0.00002 1.01143 D24 -1.04558 -0.00001 -0.00009 0.00010 0.00001 -1.04557 D25 1.08470 0.00000 -0.00011 0.00013 0.00002 1.08472 D26 3.10737 0.00000 -0.00012 0.00014 0.00002 3.10739 D27 1.04575 -0.00001 -0.00006 0.00007 0.00000 1.04575 D28 -3.10716 0.00000 -0.00008 0.00009 0.00001 -3.10715 D29 -1.08448 0.00000 -0.00009 0.00010 0.00001 -1.08447 D30 -3.14112 -0.00002 -0.00044 0.00037 -0.00007 -3.14119 D31 -1.02109 -0.00000 0.00018 -0.00024 -0.00005 -1.02115 D32 1.02087 0.00000 0.00003 -0.00007 -0.00005 1.02082 D33 1.01157 -0.00001 -0.00052 0.00046 -0.00006 1.01150 D34 3.13159 0.00001 0.00011 -0.00015 -0.00005 3.13155 D35 -1.10963 0.00001 -0.00005 0.00001 -0.00004 -1.10967 D36 -1.01054 -0.00001 -0.00043 0.00036 -0.00007 -1.01061 D37 1.10948 0.00000 0.00019 -0.00025 -0.00006 1.10943 D38 -3.13174 0.00001 0.00003 -0.00009 -0.00005 -3.13179 Item Value Threshold Converged? Maximum Force 0.007131 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.229412 0.001800 NO RMS Displacement 0.064817 0.001200 NO Predicted change in Energy=-1.703099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.129704 -0.045040 -0.011352 2 6 0 0.135787 -0.019851 1.200006 3 8 0 1.265402 -0.041661 1.944328 4 6 0 2.508244 -0.016585 1.206823 5 6 0 6.179632 0.008782 2.543102 6 6 0 5.023473 0.010573 1.537956 7 6 0 3.646634 -0.018083 2.215220 8 6 0 -1.089709 0.023111 2.084342 9 1 0 -1.985777 0.025787 1.462921 10 1 0 -1.102758 -0.844338 2.752489 11 1 0 -1.070138 0.918845 2.713855 12 1 0 2.525174 0.877372 0.573305 13 1 0 2.547514 -0.888432 0.544625 14 1 0 3.560610 -0.910189 2.849638 15 1 0 3.538222 0.850046 2.878859 16 1 0 5.097106 0.900589 0.897390 17 1 0 5.119306 -0.855735 0.868534 18 1 0 7.149333 0.029555 2.033543 19 1 0 6.131032 0.882310 3.204489 20 1 0 6.153593 -0.887058 3.175257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211635 0.000000 3 O 2.261527 1.352968 0.000000 4 C 2.672492 2.372470 1.445406 0.000000 5 C 6.567325 6.191348 4.950832 3.907093 0.000000 6 C 5.133461 4.899451 3.780340 2.537078 1.532001 7 C 4.162588 3.654683 2.396707 1.520788 2.554273 8 C 2.425602 1.511865 2.360158 3.703631 7.283817 9 H 2.579488 2.138280 3.287319 4.501512 8.236564 10 H 3.129961 2.150343 2.627850 4.014174 7.335180 11 H 3.129768 2.151079 2.639978 3.993869 7.308661 12 H 2.632669 2.628105 2.076380 1.095806 4.241416 13 H 2.620348 2.645824 2.078461 1.095521 4.241602 14 H 4.550260 3.904281 2.615704 2.145890 2.792445 15 H 4.557685 3.892536 2.614231 2.146534 2.792401 16 H 5.137616 5.055044 4.082385 2.763903 2.162302 17 H 5.131038 5.063994 4.083212 2.763377 2.162374 18 H 7.311795 7.063077 5.885038 4.714371 1.095628 19 H 6.871503 6.385516 5.110390 4.233589 1.096743 20 H 6.866637 6.392782 5.111193 4.233323 1.096735 6 7 8 9 10 6 C 0.000000 7 C 1.534665 0.000000 8 C 6.137564 4.738330 0.000000 9 H 7.009668 5.682598 1.090462 0.000000 10 H 6.303703 4.850575 1.095016 1.788806 0.000000 11 H 6.272144 4.834708 1.094992 1.789073 1.763908 12 H 2.814851 2.180687 4.010035 4.676034 4.568919 13 H 2.815190 2.180931 4.053521 4.714848 4.266274 14 H 2.169858 1.098062 4.804394 5.793224 4.664845 15 H 2.169956 1.098097 4.767895 5.761844 4.942226 16 H 1.099033 2.164371 6.360464 7.159073 6.702572 17 H 1.098999 2.164252 6.387678 7.184189 6.501038 18 H 2.182944 3.507731 8.239201 9.152915 8.329320 19 H 2.182647 2.821631 7.357449 8.345615 7.450727 20 H 2.182583 2.821637 7.381323 8.367480 7.268782 11 12 13 14 15 11 H 0.000000 12 H 4.184488 0.000000 13 H 4.589031 1.766178 0.000000 14 H 4.980726 3.073954 2.517921 0.000000 15 H 4.611826 2.518450 3.074485 1.760620 0.000000 16 H 6.429212 2.592373 3.134558 3.074249 2.521684 17 H 6.698026 3.133741 2.592316 2.521363 3.074235 18 H 8.295381 4.922797 4.923039 3.798428 3.798405 19 H 7.217957 4.463784 4.801251 3.153735 2.613377 20 H 7.460326 4.800915 4.463635 2.613450 3.153657 16 17 18 19 20 16 H 0.000000 17 H 1.756701 0.000000 18 H 2.502235 2.502397 0.000000 19 H 2.528250 3.082382 1.770661 0.000000 20 H 3.082292 2.528181 1.770646 1.769754 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9878477 0.7069057 0.6550776 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3333070973 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000039 0.006855 -0.000063 Rot= 0.999999 -0.001619 -0.000002 -0.000092 Ang= -0.19 deg. B after Tr= 0.001590 0.118352 0.000331 Rot= 0.999969 -0.007465 0.000014 0.002566 Ang= -0.90 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334623965 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000079265 0.001279854 0.000031301 2 6 0.000090863 -0.002299695 -0.000038641 3 8 -0.000076747 0.001912667 0.000114448 4 6 -0.000029745 -0.000650044 -0.000031146 5 6 -0.000007865 -0.000007941 -0.000002657 6 6 -0.000008046 -0.000005482 0.000004699 7 6 0.000014828 -0.000065362 -0.000001375 8 6 0.000058068 -0.000085083 -0.000044585 9 1 -0.000003896 0.000018926 -0.000002820 10 1 0.000016077 0.000016308 0.000015360 11 1 0.000003984 0.000023936 -0.000027343 12 1 0.000030707 -0.000064852 -0.000043049 13 1 -0.000005440 -0.000058558 0.000027776 14 1 0.000021429 -0.000006740 0.000029321 15 1 -0.000024816 -0.000006081 -0.000030117 16 1 -0.000005540 -0.000002167 0.000001846 17 1 0.000007219 -0.000000739 -0.000001340 18 1 -0.000001677 0.000001099 -0.000002996 19 1 -0.000001473 0.000001042 -0.000001196 20 1 0.000001334 -0.000001088 0.000002514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299695 RMS 0.000429718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489566 RMS 0.000201055 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 DE= -1.16D-05 DEPred=-1.70D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 4.2426D-01 1.3008D-01 Trust test= 6.81D-01 RLast= 4.34D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.00237 0.00238 0.00339 Eigenvalues --- 0.03397 0.03463 0.04103 0.04195 0.04741 Eigenvalues --- 0.05387 0.05407 0.05429 0.05763 0.07139 Eigenvalues --- 0.07296 0.08137 0.08316 0.11237 0.12172 Eigenvalues --- 0.12212 0.13525 0.15178 0.15871 0.16000 Eigenvalues --- 0.16002 0.16169 0.16776 0.20812 0.21899 Eigenvalues --- 0.22145 0.23520 0.25341 0.26475 0.27348 Eigenvalues --- 0.28542 0.28707 0.29360 0.34335 0.34757 Eigenvalues --- 0.34805 0.34809 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34836 0.34878 0.34885 Eigenvalues --- 0.37605 0.38865 0.874641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.45223522D-06 EMin= 2.19925377D-03 Quartic linear search produced a step of 0.01196. Iteration 1 RMS(Cart)= 0.00199631 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28966 -0.00006 -0.00000 -0.00008 -0.00008 2.28958 R2 2.55674 -0.00005 0.00000 -0.00011 -0.00011 2.55663 R3 2.85701 -0.00010 0.00000 -0.00028 -0.00028 2.85673 R4 2.73142 0.00000 0.00000 0.00002 0.00002 2.73145 R5 2.87387 -0.00000 0.00000 -0.00004 -0.00004 2.87384 R6 2.07077 -0.00003 0.00000 -0.00006 -0.00006 2.07072 R7 2.07023 0.00003 -0.00000 0.00008 0.00008 2.07031 R8 2.89506 -0.00001 0.00000 -0.00006 -0.00006 2.89501 R9 2.07044 -0.00000 -0.00000 -0.00000 -0.00000 2.07044 R10 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07253 0.00000 -0.00000 0.00001 0.00001 2.07254 R12 2.90010 -0.00002 0.00000 -0.00008 -0.00008 2.90002 R13 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 R14 2.07681 0.00000 -0.00000 0.00001 0.00001 2.07681 R15 2.07504 0.00002 -0.00000 0.00006 0.00006 2.07510 R16 2.07510 -0.00002 0.00000 -0.00005 -0.00005 2.07505 R17 2.06067 0.00001 -0.00000 0.00002 0.00002 2.06069 R18 2.06928 -0.00000 -0.00000 -0.00001 -0.00001 2.06927 R19 2.06924 0.00000 -0.00000 0.00001 0.00001 2.06925 A1 2.15780 0.00018 -0.00001 0.00066 0.00065 2.15845 A2 2.19114 -0.00008 0.00001 -0.00030 -0.00029 2.19086 A3 1.93418 -0.00010 0.00000 -0.00036 -0.00035 1.93382 A4 2.02297 -0.00001 0.00000 0.00004 0.00004 2.02302 A5 1.88105 -0.00002 -0.00000 -0.00009 -0.00009 1.88096 A6 1.89909 0.00006 -0.00002 0.00102 0.00100 1.90009 A7 1.90227 -0.00003 0.00002 -0.00073 -0.00071 1.90156 A8 1.95259 0.00003 -0.00000 0.00058 0.00057 1.95316 A9 1.95324 -0.00003 0.00000 -0.00069 -0.00069 1.95255 A10 1.87468 -0.00001 0.00000 -0.00008 -0.00008 1.87460 A11 1.94203 -0.00000 0.00000 -0.00003 -0.00003 1.94200 A12 1.94044 -0.00000 0.00000 -0.00001 -0.00001 1.94044 A13 1.94036 0.00000 -0.00000 0.00005 0.00005 1.94041 A14 1.88030 0.00000 -0.00000 -0.00001 -0.00001 1.88029 A15 1.88029 0.00000 -0.00000 0.00001 0.00001 1.88029 A16 1.87752 -0.00000 -0.00000 -0.00001 -0.00001 1.87751 A17 1.96871 -0.00001 0.00000 -0.00001 -0.00001 1.96870 A18 1.91006 0.00001 -0.00000 0.00004 0.00004 1.91009 A19 1.91019 -0.00000 0.00000 -0.00003 -0.00003 1.91016 A20 1.90969 -0.00000 0.00000 -0.00003 -0.00003 1.90966 A21 1.90956 0.00001 -0.00000 0.00007 0.00007 1.90963 A22 1.85198 -0.00000 0.00000 -0.00003 -0.00003 1.85195 A23 1.95944 -0.00000 0.00000 0.00001 0.00002 1.95945 A24 1.90208 0.00003 -0.00001 0.00032 0.00032 1.90240 A25 1.90292 -0.00003 0.00000 -0.00038 -0.00037 1.90254 A26 1.91817 -0.00002 0.00000 -0.00004 -0.00004 1.91813 A27 1.91827 0.00002 0.00000 0.00010 0.00010 1.91837 A28 1.86021 -0.00000 0.00000 -0.00002 -0.00002 1.86019 A29 1.91009 0.00001 -0.00000 0.00010 0.00010 1.91019 A30 1.92203 0.00001 -0.00001 0.00009 0.00009 1.92212 A31 1.92307 -0.00004 0.00001 -0.00031 -0.00031 1.92277 A32 1.91757 0.00002 -0.00000 0.00026 0.00025 1.91783 A33 1.91803 -0.00001 0.00000 -0.00019 -0.00019 1.91784 A34 1.87282 0.00001 -0.00000 0.00005 0.00005 1.87286 D1 0.06283 -0.00149 -0.00000 0.00000 0.00000 0.06283 D2 -3.09019 -0.00092 0.00016 0.00087 0.00102 -3.08917 D3 0.00218 0.00029 0.00018 0.00573 0.00591 0.00809 D4 2.11186 0.00032 0.00017 0.00618 0.00634 2.11820 D5 -2.10872 0.00032 0.00017 0.00610 0.00627 -2.10245 D6 -3.12772 -0.00030 0.00002 0.00484 0.00485 -3.12286 D7 -1.01804 -0.00027 0.00001 0.00528 0.00529 -1.01275 D8 1.04456 -0.00027 0.00001 0.00521 0.00522 1.04978 D9 3.12183 0.00003 -0.00024 -0.00456 -0.00479 3.11704 D10 1.00121 -0.00003 -0.00022 -0.00580 -0.00602 0.99519 D11 -1.03807 -0.00004 -0.00022 -0.00587 -0.00609 -1.04416 D12 -3.13955 -0.00006 0.00002 -0.00249 -0.00246 3.14118 D13 1.01442 -0.00005 0.00003 -0.00267 -0.00264 1.01177 D14 -1.00961 -0.00005 0.00003 -0.00262 -0.00259 -1.01220 D15 -1.05255 0.00002 -0.00000 -0.00094 -0.00094 -1.05349 D16 3.10141 0.00003 0.00000 -0.00112 -0.00112 3.10029 D17 1.07739 0.00003 0.00000 -0.00107 -0.00106 1.07632 D18 1.05233 0.00002 -0.00000 -0.00112 -0.00112 1.05121 D19 -1.07690 0.00002 0.00000 -0.00130 -0.00130 -1.07820 D20 -3.10093 0.00002 0.00000 -0.00125 -0.00125 -3.10217 D21 -3.14154 0.00000 0.00000 0.00007 0.00007 -3.14147 D22 -1.01125 -0.00000 0.00000 0.00004 0.00005 -1.01120 D23 1.01143 -0.00000 0.00000 0.00001 0.00001 1.01144 D24 -1.04557 0.00000 0.00000 0.00003 0.00004 -1.04554 D25 1.08472 -0.00000 0.00000 0.00001 0.00001 1.08473 D26 3.10739 -0.00000 0.00000 -0.00002 -0.00002 3.10737 D27 1.04575 0.00000 0.00000 0.00005 0.00005 1.04580 D28 -3.10715 -0.00000 0.00000 0.00003 0.00003 -3.10712 D29 -1.08447 -0.00000 0.00000 -0.00001 -0.00000 -1.08447 D30 -3.14119 -0.00001 0.00000 -0.00011 -0.00010 -3.14129 D31 -1.02115 0.00001 -0.00000 0.00028 0.00028 -1.02086 D32 1.02082 0.00001 -0.00000 0.00029 0.00029 1.02111 D33 1.01150 -0.00002 0.00001 -0.00012 -0.00012 1.01139 D34 3.13155 0.00001 -0.00000 0.00027 0.00027 3.13181 D35 -1.10967 0.00001 0.00000 0.00028 0.00028 -1.10939 D36 -1.01061 -0.00002 0.00000 -0.00011 -0.00010 -1.01072 D37 1.10943 0.00001 -0.00000 0.00028 0.00028 1.10971 D38 -3.13179 0.00001 -0.00000 0.00029 0.00029 -3.13150 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.014358 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-7.294129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.128855 -0.037443 -0.011737 2 6 0 0.135795 -0.018445 1.199687 3 8 0 1.265370 -0.045044 1.943809 4 6 0 2.508249 -0.017325 1.206434 5 6 0 6.179310 0.009066 2.543379 6 6 0 5.023381 0.009921 1.538012 7 6 0 3.646445 -0.018028 2.215020 8 6 0 -1.089156 0.022548 2.084617 9 1 0 -1.985638 0.024176 1.463773 10 1 0 -1.100494 -0.844853 2.752848 11 1 0 -1.070372 0.918400 2.713993 12 1 0 2.524295 0.876299 0.572476 13 1 0 2.548832 -0.889445 0.544608 14 1 0 3.560414 -0.909404 2.850520 15 1 0 3.537722 0.850854 2.877574 16 1 0 5.097129 0.899312 0.896596 17 1 0 5.119385 -0.857022 0.869431 18 1 0 7.149100 0.029383 2.033972 19 1 0 6.130578 0.883223 3.203928 20 1 0 6.153184 -0.886172 3.176392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211592 0.000000 3 O 2.261833 1.352911 0.000000 4 C 2.673174 2.372464 1.445419 0.000000 5 C 6.568013 6.191151 4.950679 3.907021 0.000000 6 C 5.134234 4.899365 3.780257 2.537041 1.531972 7 C 4.163204 3.654527 2.396623 1.520768 2.554204 8 C 2.425252 1.511716 2.359701 3.703257 7.282942 9 H 2.579148 2.138232 3.286987 4.501440 8.236028 10 H 3.131476 2.150273 2.625177 4.012384 7.332709 11 H 3.127521 2.150731 2.641420 3.994352 7.308481 12 H 2.629518 2.626575 2.077094 1.095776 4.242133 13 H 2.625208 2.647738 2.077992 1.095561 4.240612 14 H 4.552849 3.904750 2.614664 2.146130 2.792229 15 H 4.556047 3.891542 2.614982 2.146220 2.792541 16 H 5.136763 5.054600 4.082994 2.763788 2.162302 17 H 5.133572 5.064430 4.082527 2.763457 2.162326 18 H 7.312540 7.062916 5.884891 4.714287 1.095628 19 H 6.870867 6.384937 5.110756 4.233467 1.096745 20 H 6.868555 6.392909 5.110526 4.233341 1.096740 6 7 8 9 10 6 C 0.000000 7 C 1.534625 0.000000 8 C 6.136941 4.737570 0.000000 9 H 7.009427 5.682122 1.090472 0.000000 10 H 6.301454 4.848333 1.095010 1.788968 0.000000 11 H 6.272328 4.834691 1.094997 1.788966 1.763939 12 H 2.815725 2.181053 4.009051 4.675470 4.566781 13 H 2.814091 2.180458 4.054419 4.716035 4.265665 14 H 2.169818 1.098095 4.803503 5.792524 4.662378 15 H 2.169972 1.098069 4.766851 5.761053 4.940044 16 H 1.099031 2.164310 6.360050 7.159130 6.700621 17 H 1.099003 2.164271 6.387198 7.184087 6.498793 18 H 2.182896 3.507651 8.238415 9.152519 8.326877 19 H 2.182618 2.821544 7.356506 8.345003 7.448365 20 H 2.182596 2.821639 7.380327 8.366733 7.266151 11 12 13 14 15 11 H 0.000000 12 H 4.184436 0.000000 13 H 4.590553 1.766135 0.000000 14 H 4.980330 3.074372 2.518120 0.000000 15 H 4.611491 2.518166 3.073968 1.760611 0.000000 16 H 6.429726 2.593272 3.133268 3.074210 2.521582 17 H 6.698330 3.134817 2.591198 2.521478 3.074270 18 H 8.295330 4.923623 4.921882 3.798255 3.798491 19 H 7.217684 4.464288 4.800339 3.153435 2.613515 20 H 7.459896 4.801616 4.462920 2.613272 3.153917 16 17 18 19 20 16 H 0.000000 17 H 1.756685 0.000000 18 H 2.502197 2.502322 0.000000 19 H 2.528252 3.082344 1.770657 0.000000 20 H 3.082316 2.528173 1.770653 1.769754 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9867809 0.7069436 0.6551039 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3393537414 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000170 0.006279 -0.000216 Rot= 1.000000 -0.000865 0.000003 0.000014 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334624891 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000056302 0.001236576 -0.000013583 2 6 -0.000043063 -0.002201708 0.000013191 3 8 0.000014853 0.002009019 0.000023118 4 6 -0.000007514 -0.000933752 -0.000043177 5 6 0.000007963 0.000002763 0.000005055 6 6 -0.000002232 0.000007270 -0.000005976 7 6 0.000006968 -0.000002625 0.000009407 8 6 -0.000017941 -0.000146860 0.000002872 9 1 0.000000949 0.000023164 0.000003524 10 1 -0.000003435 0.000032637 0.000021892 11 1 -0.000002590 0.000032168 -0.000015075 12 1 -0.000016292 -0.000032213 0.000024082 13 1 0.000005000 -0.000032472 -0.000023386 14 1 -0.000006465 0.000004588 -0.000010823 15 1 0.000008657 0.000004416 0.000008912 16 1 0.000002938 -0.000000478 0.000000626 17 1 -0.000003019 -0.000001907 0.000002507 18 1 0.000000618 -0.000000155 -0.000000214 19 1 -0.000000002 -0.000000440 -0.000001256 20 1 -0.000001697 0.000000007 -0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201708 RMS 0.000434401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472054 RMS 0.000196316 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 DE= -9.26D-07 DEPred=-7.29D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.80D-02 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00113 0.00237 0.00237 0.00244 0.00336 Eigenvalues --- 0.03397 0.03487 0.04104 0.04468 0.04741 Eigenvalues --- 0.05389 0.05407 0.05695 0.05931 0.07137 Eigenvalues --- 0.07366 0.08142 0.08316 0.11273 0.12198 Eigenvalues --- 0.12462 0.13537 0.15233 0.15888 0.16002 Eigenvalues --- 0.16003 0.16204 0.16902 0.20851 0.21904 Eigenvalues --- 0.22183 0.23636 0.25567 0.26977 0.27347 Eigenvalues --- 0.28543 0.28891 0.31189 0.34338 0.34745 Eigenvalues --- 0.34776 0.34805 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34841 0.34882 0.35427 Eigenvalues --- 0.37715 0.38976 0.874701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-8.46743804D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34598 -1.34598 Iteration 1 RMS(Cart)= 0.00266286 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28958 -0.00001 -0.00011 0.00006 -0.00005 2.28953 R2 2.55663 -0.00002 -0.00014 0.00003 -0.00011 2.55652 R3 2.85673 0.00002 -0.00038 0.00037 -0.00001 2.85672 R4 2.73145 -0.00001 0.00003 -0.00004 -0.00001 2.73144 R5 2.87384 0.00002 -0.00005 0.00012 0.00007 2.87391 R6 2.07072 -0.00004 -0.00007 -0.00010 -0.00018 2.07054 R7 2.07031 0.00004 0.00010 0.00007 0.00018 2.07049 R8 2.89501 0.00001 -0.00007 0.00010 0.00003 2.89503 R9 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07255 -0.00000 0.00001 -0.00001 -0.00000 2.07254 R11 2.07254 -0.00000 0.00001 -0.00001 -0.00000 2.07254 R12 2.90002 0.00000 -0.00010 0.00010 -0.00000 2.90002 R13 2.07687 -0.00000 -0.00000 -0.00000 -0.00001 2.07686 R14 2.07681 -0.00000 0.00001 -0.00002 -0.00001 2.07681 R15 2.07510 -0.00001 0.00008 -0.00010 -0.00001 2.07508 R16 2.07505 0.00001 -0.00007 0.00007 0.00000 2.07505 R17 2.06069 -0.00000 0.00003 -0.00003 -0.00000 2.06069 R18 2.06927 -0.00001 -0.00002 -0.00005 -0.00007 2.06920 R19 2.06925 0.00002 0.00001 0.00007 0.00008 2.06932 A1 2.15845 -0.00003 0.00088 -0.00077 0.00011 2.15856 A2 2.19086 0.00001 -0.00039 0.00033 -0.00006 2.19080 A3 1.93382 0.00002 -0.00047 0.00043 -0.00004 1.93378 A4 2.02302 -0.00002 0.00006 -0.00016 -0.00010 2.02291 A5 1.88096 0.00001 -0.00012 0.00014 0.00002 1.88098 A6 1.90009 -0.00002 0.00135 -0.00117 0.00018 1.90027 A7 1.90156 0.00000 -0.00095 0.00075 -0.00020 1.90136 A8 1.95316 0.00001 0.00077 -0.00049 0.00028 1.95344 A9 1.95255 -0.00000 -0.00092 0.00066 -0.00027 1.95229 A10 1.87460 0.00000 -0.00011 0.00010 -0.00001 1.87459 A11 1.94200 0.00000 -0.00004 0.00004 -0.00000 1.94200 A12 1.94044 -0.00000 -0.00001 0.00000 -0.00001 1.94043 A13 1.94041 -0.00000 0.00007 -0.00008 -0.00002 1.94040 A14 1.88029 -0.00000 -0.00001 0.00002 0.00001 1.88030 A15 1.88029 0.00000 0.00001 0.00000 0.00001 1.88030 A16 1.87751 0.00000 -0.00001 0.00002 0.00001 1.87752 A17 1.96870 0.00000 -0.00002 0.00001 -0.00001 1.96869 A18 1.91009 -0.00000 0.00005 -0.00006 -0.00001 1.91008 A19 1.91016 0.00000 -0.00005 0.00003 -0.00002 1.91014 A20 1.90966 0.00000 -0.00005 0.00008 0.00004 1.90969 A21 1.90963 -0.00000 0.00009 -0.00013 -0.00003 1.90960 A22 1.85195 0.00000 -0.00004 0.00007 0.00003 1.85198 A23 1.95945 0.00000 0.00002 -0.00000 0.00002 1.95947 A24 1.90240 -0.00001 0.00043 -0.00044 -0.00002 1.90238 A25 1.90254 0.00001 -0.00050 0.00049 -0.00001 1.90253 A26 1.91813 0.00000 -0.00005 0.00005 -0.00000 1.91812 A27 1.91837 -0.00001 0.00013 -0.00014 -0.00000 1.91836 A28 1.86019 0.00000 -0.00003 0.00004 0.00002 1.86020 A29 1.91019 0.00000 0.00014 -0.00008 0.00006 1.91025 A30 1.92212 0.00005 0.00012 0.00034 0.00046 1.92258 A31 1.92277 -0.00004 -0.00041 -0.00005 -0.00046 1.92231 A32 1.91783 0.00001 0.00034 0.00010 0.00044 1.91827 A33 1.91784 -0.00001 -0.00026 -0.00023 -0.00048 1.91736 A34 1.87286 -0.00001 0.00007 -0.00009 -0.00002 1.87284 D1 0.06283 -0.00147 0.00000 0.00000 0.00000 0.06283 D2 -3.08917 -0.00093 0.00138 -0.00071 0.00066 -3.08850 D3 0.00809 0.00026 0.00795 0.00101 0.00896 0.01705 D4 2.11820 0.00030 0.00854 0.00130 0.00983 2.12804 D5 -2.10245 0.00030 0.00844 0.00136 0.00981 -2.09265 D6 -3.12286 -0.00029 0.00653 0.00174 0.00828 -3.11459 D7 -1.01275 -0.00025 0.00712 0.00203 0.00915 -1.00359 D8 1.04978 -0.00025 0.00702 0.00210 0.00913 1.05891 D9 3.11704 -0.00001 -0.00645 0.00016 -0.00629 3.11075 D10 0.99519 -0.00001 -0.00810 0.00136 -0.00674 0.98845 D11 -1.04416 -0.00000 -0.00820 0.00148 -0.00672 -1.05088 D12 3.14118 0.00001 -0.00332 0.00261 -0.00071 3.14047 D13 1.01177 0.00001 -0.00356 0.00286 -0.00070 1.01107 D14 -1.01220 0.00001 -0.00348 0.00278 -0.00070 -1.01290 D15 -1.05349 -0.00000 -0.00127 0.00096 -0.00031 -1.05380 D16 3.10029 -0.00000 -0.00151 0.00120 -0.00030 3.09999 D17 1.07632 -0.00000 -0.00143 0.00113 -0.00031 1.07601 D18 1.05121 0.00000 -0.00151 0.00120 -0.00031 1.05089 D19 -1.07820 -0.00000 -0.00175 0.00145 -0.00031 -1.07850 D20 -3.10217 -0.00000 -0.00168 0.00137 -0.00031 -3.10248 D21 -3.14147 -0.00000 0.00010 -0.00018 -0.00009 -3.14155 D22 -1.01120 0.00000 0.00006 -0.00011 -0.00005 -1.01126 D23 1.01144 0.00000 0.00002 -0.00005 -0.00003 1.01141 D24 -1.04554 -0.00000 0.00005 -0.00013 -0.00009 -1.04562 D25 1.08473 0.00000 0.00001 -0.00006 -0.00005 1.08468 D26 3.10737 0.00000 -0.00003 0.00000 -0.00003 3.10734 D27 1.04580 -0.00000 0.00007 -0.00016 -0.00009 1.04571 D28 -3.10712 0.00000 0.00004 -0.00009 -0.00005 -3.10717 D29 -1.08447 0.00000 -0.00001 -0.00003 -0.00003 -1.08450 D30 -3.14129 0.00000 -0.00014 -0.00001 -0.00015 -3.14144 D31 -1.02086 -0.00000 0.00038 -0.00054 -0.00016 -1.02103 D32 1.02111 -0.00000 0.00039 -0.00054 -0.00015 1.02097 D33 1.01139 0.00000 -0.00016 -0.00000 -0.00016 1.01123 D34 3.13181 -0.00000 0.00036 -0.00053 -0.00017 3.13164 D35 -1.10939 -0.00000 0.00038 -0.00053 -0.00016 -1.10955 D36 -1.01072 0.00000 -0.00014 -0.00006 -0.00020 -1.01092 D37 1.10971 -0.00000 0.00038 -0.00059 -0.00021 1.10949 D38 -3.13150 -0.00000 0.00039 -0.00059 -0.00020 -3.13170 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017346 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-4.203430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.128839 -0.028263 -0.011903 2 6 0 0.135884 -0.016331 1.199584 3 8 0 1.265321 -0.049413 1.943549 4 6 0 2.508208 -0.019773 1.206271 5 6 0 6.179201 0.010051 2.543493 6 6 0 5.023341 0.009612 1.538023 7 6 0 3.646383 -0.019407 2.214938 8 6 0 -1.088958 0.022788 2.084743 9 1 0 -1.985623 0.021216 1.464163 10 1 0 -1.097882 -0.843014 2.755022 11 1 0 -1.072327 0.920203 2.712021 12 1 0 2.523105 0.873762 0.572322 13 1 0 2.549975 -0.891941 0.544426 14 1 0 3.561052 -0.910782 2.850521 15 1 0 3.536888 0.849465 2.877380 16 1 0 5.096369 0.898888 0.896372 17 1 0 5.120163 -0.857449 0.869717 18 1 0 7.149014 0.031024 2.034155 19 1 0 6.129672 0.884377 3.203756 20 1 0 6.153763 -0.885011 3.176780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211567 0.000000 3 O 2.261821 1.352851 0.000000 4 C 2.673091 2.372336 1.445416 0.000000 5 C 6.567983 6.190999 4.950726 3.907077 0.000000 6 C 5.134186 4.899230 3.780298 2.537089 1.531986 7 C 4.163174 3.654389 2.396666 1.520806 2.554210 8 C 2.425193 1.511712 2.359614 3.703124 7.282634 9 H 2.579180 2.138271 3.286858 4.501412 8.235863 10 H 3.134412 2.150574 2.621644 4.010018 7.329967 11 H 3.124445 2.150427 2.644864 3.996382 7.310366 12 H 2.624401 2.623843 2.077147 1.095681 4.242470 13 H 2.630084 2.650238 2.077916 1.095655 4.240418 14 H 4.555480 3.906073 2.614371 2.146144 2.792294 15 H 4.553369 3.889914 2.615347 2.146244 2.792475 16 H 5.134290 5.053313 4.083232 2.763793 2.162305 17 H 5.135964 5.065504 4.082382 2.763563 2.162323 18 H 7.312505 7.062772 5.884940 4.714346 1.095628 19 H 6.869015 6.383845 5.110968 4.233490 1.096743 20 H 6.870330 6.393652 5.110377 4.233393 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534624 0.000000 8 C 6.136716 4.737319 0.000000 9 H 7.009364 5.681972 1.090472 0.000000 10 H 6.299003 4.845418 1.094974 1.789216 0.000000 11 H 6.274124 4.836960 1.095039 1.788697 1.763927 12 H 2.816117 2.181213 4.007315 4.674489 4.563228 13 H 2.813818 2.180375 4.056001 4.717142 4.265676 14 H 2.169808 1.098087 4.804223 5.792772 4.660406 15 H 2.169971 1.098070 4.765514 5.760322 4.935641 16 H 1.099027 2.164334 6.359092 7.158723 6.697578 17 H 1.099000 2.164246 6.387824 7.184540 6.497589 18 H 2.182908 3.507656 8.238132 9.152409 8.324355 19 H 2.182624 2.821579 7.355484 8.344414 7.444648 20 H 2.182597 2.821589 7.380627 8.366834 7.264021 11 12 13 14 15 11 H 0.000000 12 H 4.184209 0.000000 13 H 4.593845 1.766128 0.000000 14 H 4.983964 3.074430 2.518075 0.000000 15 H 4.612723 2.518261 3.073950 1.760618 0.000000 16 H 6.430385 2.593709 3.132899 3.074215 2.521669 17 H 6.700826 3.135322 2.590921 2.521360 3.074252 18 H 8.297023 4.924043 4.921617 3.798279 3.798464 19 H 7.218856 4.464513 4.800163 3.153598 2.613478 20 H 7.462653 4.801892 4.462804 2.613286 3.153742 16 17 18 19 20 16 H 0.000000 17 H 1.756700 0.000000 18 H 2.502217 2.502306 0.000000 19 H 2.528229 3.082337 1.770659 0.000000 20 H 3.082311 2.528167 1.770660 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9858539 0.7069760 0.6551338 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3432096314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000019 0.007350 -0.000096 Rot= 0.999999 -0.001005 0.000004 0.000034 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334625504 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000076432 0.001222934 -0.000051938 2 6 -0.000116337 -0.002209883 0.000039191 3 8 0.000060821 0.002023842 0.000032349 4 6 0.000019705 -0.001015448 -0.000037629 5 6 0.000001023 0.000002068 0.000000018 6 6 0.000002189 0.000002771 0.000001067 7 6 -0.000007355 0.000007143 -0.000003405 8 6 -0.000025869 -0.000145095 0.000016021 9 1 0.000002135 0.000023878 0.000000238 10 1 -0.000003468 0.000035864 0.000012648 11 1 -0.000002448 0.000035925 -0.000009626 12 1 -0.000008863 0.000004729 0.000015596 13 1 0.000000945 0.000005497 -0.000012980 14 1 -0.000004708 0.000003050 -0.000006673 15 1 0.000006273 0.000003893 0.000008993 16 1 0.000000583 0.000000179 -0.000001198 17 1 -0.000001449 -0.000001031 -0.000001794 18 1 0.000000272 -0.000000292 0.000000046 19 1 0.000000440 -0.000000007 -0.000000159 20 1 -0.000000323 -0.000000017 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209883 RMS 0.000438989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454825 RMS 0.000194054 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -6.13D-07 DEPred=-4.20D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.54D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00053 0.00237 0.00237 0.00244 0.00453 Eigenvalues --- 0.03398 0.03487 0.04105 0.04246 0.04742 Eigenvalues --- 0.05389 0.05407 0.05719 0.06043 0.07088 Eigenvalues --- 0.07239 0.08143 0.08316 0.11275 0.12201 Eigenvalues --- 0.12491 0.13543 0.15245 0.15894 0.16002 Eigenvalues --- 0.16003 0.16230 0.16643 0.20847 0.21906 Eigenvalues --- 0.22193 0.23622 0.25571 0.26982 0.27523 Eigenvalues --- 0.28543 0.28921 0.31830 0.34358 0.34727 Eigenvalues --- 0.34765 0.34805 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34880 0.35104 0.35330 Eigenvalues --- 0.37738 0.40287 0.884161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.34464129D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30946 0.65907 -0.96853 Iteration 1 RMS(Cart)= 0.00245661 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28953 0.00004 -0.00009 0.00006 -0.00003 2.28950 R2 2.55652 0.00003 -0.00014 0.00008 -0.00006 2.55646 R3 2.85672 0.00003 -0.00027 0.00025 -0.00002 2.85670 R4 2.73144 0.00001 0.00002 -0.00001 0.00001 2.73145 R5 2.87391 -0.00000 -0.00001 0.00005 0.00004 2.87394 R6 2.07054 -0.00001 -0.00011 -0.00002 -0.00013 2.07040 R7 2.07049 0.00000 0.00013 0.00000 0.00013 2.07062 R8 2.89503 0.00000 -0.00004 0.00006 0.00001 2.89505 R9 2.07044 0.00000 -0.00000 0.00000 -0.00000 2.07044 R10 2.07254 0.00000 0.00000 -0.00001 -0.00000 2.07254 R11 2.07254 -0.00000 0.00001 -0.00001 -0.00000 2.07254 R12 2.90002 0.00000 -0.00007 0.00006 -0.00001 2.90001 R13 2.07686 0.00000 -0.00001 0.00000 -0.00001 2.07685 R14 2.07681 0.00000 0.00001 -0.00001 -0.00000 2.07681 R15 2.07508 -0.00001 0.00006 -0.00006 -0.00000 2.07508 R16 2.07505 0.00001 -0.00005 0.00005 -0.00000 2.07505 R17 2.06069 -0.00000 0.00002 -0.00002 0.00000 2.06069 R18 2.06920 -0.00002 -0.00003 -0.00005 -0.00008 2.06912 R19 2.06932 0.00002 0.00003 0.00006 0.00009 2.06941 A1 2.15856 -0.00006 0.00066 -0.00058 0.00009 2.15865 A2 2.19080 0.00003 -0.00030 0.00025 -0.00004 2.19076 A3 1.93378 0.00004 -0.00036 0.00032 -0.00004 1.93374 A4 2.02291 0.00001 0.00001 -0.00005 -0.00005 2.02287 A5 1.88098 0.00001 -0.00008 0.00008 -0.00000 1.88098 A6 1.90027 -0.00002 0.00103 -0.00082 0.00021 1.90047 A7 1.90136 0.00001 -0.00075 0.00055 -0.00019 1.90117 A8 1.95344 -0.00000 0.00064 -0.00038 0.00026 1.95370 A9 1.95229 0.00001 -0.00075 0.00049 -0.00026 1.95203 A10 1.87459 0.00000 -0.00008 0.00007 -0.00001 1.87458 A11 1.94200 0.00000 -0.00003 0.00003 -0.00000 1.94200 A12 1.94043 0.00000 -0.00001 0.00000 -0.00001 1.94042 A13 1.94040 -0.00000 0.00004 -0.00005 -0.00001 1.94039 A14 1.88030 -0.00000 -0.00001 0.00001 0.00000 1.88030 A15 1.88030 -0.00000 0.00001 -0.00000 0.00001 1.88031 A16 1.87752 0.00000 -0.00001 0.00001 0.00001 1.87752 A17 1.96869 0.00000 -0.00001 0.00001 -0.00001 1.96868 A18 1.91008 -0.00000 0.00003 -0.00003 -0.00000 1.91008 A19 1.91014 0.00000 -0.00004 0.00002 -0.00001 1.91012 A20 1.90969 0.00000 -0.00002 0.00004 0.00002 1.90971 A21 1.90960 -0.00000 0.00006 -0.00007 -0.00001 1.90959 A22 1.85198 -0.00000 -0.00002 0.00003 0.00002 1.85200 A23 1.95947 -0.00000 0.00002 -0.00001 0.00001 1.95948 A24 1.90238 -0.00001 0.00030 -0.00028 0.00002 1.90240 A25 1.90253 0.00001 -0.00037 0.00032 -0.00005 1.90248 A26 1.91812 0.00001 -0.00004 0.00003 -0.00001 1.91812 A27 1.91836 -0.00001 0.00010 -0.00008 0.00001 1.91838 A28 1.86020 -0.00000 -0.00001 0.00002 0.00001 1.86021 A29 1.91025 -0.00000 0.00012 -0.00008 0.00003 1.91029 A30 1.92258 0.00004 0.00023 0.00025 0.00048 1.92305 A31 1.92231 -0.00003 -0.00044 -0.00004 -0.00048 1.92182 A32 1.91827 0.00001 0.00038 0.00009 0.00047 1.91874 A33 1.91736 -0.00001 -0.00033 -0.00016 -0.00049 1.91687 A34 1.87284 -0.00000 0.00004 -0.00005 -0.00001 1.87283 D1 0.06283 -0.00145 0.00000 0.00000 0.00000 0.06283 D2 -3.08850 -0.00091 0.00120 -0.00070 0.00050 -3.08800 D3 0.01705 0.00026 0.00849 0.00048 0.00898 0.02602 D4 2.12804 0.00030 0.00919 0.00069 0.00988 2.13792 D5 -2.09265 0.00030 0.00911 0.00076 0.00987 -2.08278 D6 -3.11459 -0.00029 0.00726 0.00120 0.00847 -3.10612 D7 -1.00359 -0.00026 0.00796 0.00141 0.00937 -0.99422 D8 1.05891 -0.00026 0.00788 0.00148 0.00936 1.06826 D9 3.11075 -0.00000 -0.00659 0.00184 -0.00474 3.10601 D10 0.98845 0.00001 -0.00792 0.00274 -0.00518 0.98327 D11 -1.05088 0.00001 -0.00798 0.00281 -0.00517 -1.05605 D12 3.14047 0.00001 -0.00260 0.00184 -0.00076 3.13971 D13 1.01107 0.00001 -0.00278 0.00200 -0.00077 1.01030 D14 -1.01290 0.00001 -0.00272 0.00195 -0.00077 -1.01368 D15 -1.05380 -0.00000 -0.00101 0.00065 -0.00035 -1.05415 D16 3.09999 -0.00001 -0.00118 0.00081 -0.00037 3.09963 D17 1.07601 -0.00001 -0.00113 0.00076 -0.00036 1.07565 D18 1.05089 -0.00000 -0.00118 0.00082 -0.00037 1.05053 D19 -1.07850 -0.00000 -0.00135 0.00098 -0.00038 -1.07888 D20 -3.10248 -0.00000 -0.00130 0.00093 -0.00038 -3.10286 D21 -3.14155 -0.00000 0.00004 -0.00010 -0.00005 3.14158 D22 -1.01126 -0.00000 0.00003 -0.00006 -0.00004 -1.01129 D23 1.01141 -0.00000 0.00001 -0.00003 -0.00003 1.01139 D24 -1.04562 -0.00000 0.00001 -0.00006 -0.00006 -1.04568 D25 1.08468 0.00000 -0.00001 -0.00003 -0.00004 1.08464 D26 3.10734 0.00000 -0.00003 0.00000 -0.00003 3.10732 D27 1.04571 -0.00000 0.00002 -0.00008 -0.00006 1.04566 D28 -3.10717 0.00000 0.00001 -0.00005 -0.00004 -3.10721 D29 -1.08450 0.00000 -0.00001 -0.00002 -0.00003 -1.08453 D30 -3.14144 0.00000 -0.00015 0.00003 -0.00011 -3.14155 D31 -1.02103 -0.00000 0.00022 -0.00031 -0.00009 -1.02111 D32 1.02097 -0.00000 0.00024 -0.00031 -0.00007 1.02090 D33 1.01123 0.00000 -0.00016 0.00004 -0.00012 1.01111 D34 3.13164 -0.00000 0.00021 -0.00030 -0.00009 3.13155 D35 -1.10955 -0.00000 0.00022 -0.00030 -0.00008 -1.10962 D36 -1.01092 0.00000 -0.00016 0.00002 -0.00014 -1.01106 D37 1.10949 -0.00000 0.00020 -0.00032 -0.00012 1.10938 D38 -3.13170 -0.00000 0.00022 -0.00032 -0.00010 -3.13180 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.014164 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-2.563965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.128778 -0.020768 -0.012015 2 6 0 0.135935 -0.014573 1.199500 3 8 0 1.265295 -0.052731 1.943284 4 6 0 2.508197 -0.021325 1.206096 5 6 0 6.179095 0.010517 2.543608 6 6 0 5.023312 0.009377 1.538038 7 6 0 3.646323 -0.020428 2.214846 8 6 0 -1.088791 0.022761 2.084875 9 1 0 -1.985628 0.016649 1.464571 10 1 0 -1.094661 -0.840665 2.758175 11 1 0 -1.074957 0.922466 2.709017 12 1 0 2.522215 0.872284 0.572353 13 1 0 2.550917 -0.893374 0.544041 14 1 0 3.561438 -0.911881 2.850375 15 1 0 3.536286 0.848356 2.877315 16 1 0 5.095886 0.898667 0.896361 17 1 0 5.120693 -0.857665 0.869790 18 1 0 7.148935 0.031988 2.034346 19 1 0 6.129028 0.884862 3.203803 20 1 0 6.154088 -0.884517 3.176953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211552 0.000000 3 O 2.261832 1.352821 0.000000 4 C 2.673093 2.372281 1.445420 0.000000 5 C 6.567992 6.190883 4.950739 3.907102 0.000000 6 C 5.134202 4.899146 3.780314 2.537111 1.531994 7 C 4.163176 3.654284 2.396682 1.520826 2.554207 8 C 2.425143 1.511701 2.359548 3.703042 7.282359 9 H 2.579229 2.138286 3.286712 4.501412 8.235718 10 H 3.137354 2.150876 2.618068 4.007600 7.326532 11 H 3.121327 2.150103 2.648421 3.998563 7.313021 12 H 2.620605 2.621862 2.077247 1.095611 4.242789 13 H 2.633893 2.652179 2.077832 1.095723 4.240160 14 H 4.557468 3.906996 2.614044 2.146174 2.792320 15 H 4.551342 3.888714 2.615679 2.146226 2.792449 16 H 5.132511 5.052427 4.083459 2.763776 2.162308 17 H 5.137819 5.066293 4.082205 2.763639 2.162319 18 H 7.312522 7.062670 5.884955 4.714371 1.095628 19 H 6.867652 6.383054 5.111153 4.233489 1.096742 20 H 6.871676 6.394160 5.110196 4.233426 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534619 0.000000 8 C 6.136532 4.737095 0.000000 9 H 7.009329 5.681827 1.090472 0.000000 10 H 6.296102 4.841997 1.094930 1.789475 0.000000 11 H 6.276449 4.839808 1.095086 1.788427 1.763926 12 H 2.816494 2.181361 4.006093 4.674272 4.560023 13 H 2.813490 2.180261 4.057209 4.717601 4.265607 14 H 2.169797 1.098085 4.804600 5.792457 4.657556 15 H 2.169976 1.098070 4.764547 5.760132 4.930787 16 H 1.099024 2.164341 6.358460 7.158817 6.694364 17 H 1.099000 2.164234 6.388214 7.184566 6.495915 18 H 2.182912 3.507651 8.237887 9.152329 8.321198 19 H 2.182626 2.821596 7.354735 8.344241 7.440276 20 H 2.182600 2.821556 7.380724 8.366560 7.260968 11 12 13 14 15 11 H 0.000000 12 H 4.184196 0.000000 13 H 4.596885 1.766118 0.000000 14 H 4.988083 3.074510 2.518069 0.000000 15 H 4.614909 2.518285 3.073880 1.760623 0.000000 16 H 6.431609 2.594120 3.132476 3.074213 2.521718 17 H 6.703559 3.135806 2.590586 2.521296 3.074250 18 H 8.299430 4.924435 4.921288 3.798280 3.798458 19 H 7.221054 4.464726 4.799930 3.153682 2.613472 20 H 7.466140 4.802165 4.462638 2.613280 3.153651 16 17 18 19 20 16 H 0.000000 17 H 1.756708 0.000000 18 H 2.502229 2.502288 0.000000 19 H 2.528213 3.082330 1.770660 0.000000 20 H 3.082310 2.528167 1.770665 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9850179 0.7070006 0.6551569 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3455986775 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000004 0.006190 -0.000083 Rot= 1.000000 -0.000839 0.000003 0.000030 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334625770 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000093236 0.001219656 -0.000072297 2 6 -0.000158666 -0.002241406 0.000053360 3 8 0.000089974 0.002046823 0.000031655 4 6 0.000034067 -0.001094613 -0.000034237 5 6 -0.000002275 0.000002594 -0.000002775 6 6 0.000006515 0.000001638 0.000004692 7 6 -0.000016528 0.000021723 -0.000009619 8 6 -0.000032375 -0.000127122 0.000027015 9 1 0.000001821 0.000024087 -0.000001044 10 1 -0.000003198 0.000036008 0.000004338 11 1 -0.000004660 0.000036274 -0.000004715 12 1 -0.000006134 0.000034280 0.000015022 13 1 -0.000003871 0.000033639 -0.000010331 14 1 -0.000006340 0.000002793 -0.000007836 15 1 0.000008685 0.000003569 0.000012515 16 1 0.000000094 0.000000664 -0.000002483 17 1 -0.000001739 -0.000000240 -0.000003542 18 1 0.000000340 -0.000000497 0.000000415 19 1 0.000000805 0.000000064 0.000000485 20 1 0.000000249 0.000000068 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241406 RMS 0.000446798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442634 RMS 0.000192825 Search for a local minimum. Step number 6 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -2.67D-07 DEPred=-2.56D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.46D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 -1 0 Eigenvalues --- 0.00045 0.00237 0.00237 0.00243 0.00464 Eigenvalues --- 0.03399 0.03487 0.04105 0.04426 0.04742 Eigenvalues --- 0.05389 0.05408 0.05729 0.06149 0.06917 Eigenvalues --- 0.07179 0.08142 0.08316 0.11273 0.12201 Eigenvalues --- 0.12497 0.13568 0.15239 0.15897 0.16002 Eigenvalues --- 0.16003 0.16238 0.16455 0.20845 0.21906 Eigenvalues --- 0.22194 0.23625 0.25543 0.26934 0.27522 Eigenvalues --- 0.28544 0.28936 0.31558 0.34355 0.34726 Eigenvalues --- 0.34765 0.34805 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34881 0.35200 0.35369 Eigenvalues --- 0.37717 0.40248 0.882791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.61130285D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.73831 -0.73831 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00294968 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28950 0.00007 -0.00002 0.00005 0.00003 2.28953 R2 2.55646 0.00005 -0.00004 0.00010 0.00006 2.55652 R3 2.85670 0.00004 -0.00002 0.00005 0.00004 2.85674 R4 2.73145 0.00001 0.00001 0.00001 0.00002 2.73147 R5 2.87394 -0.00001 0.00003 -0.00004 -0.00001 2.87393 R6 2.07040 0.00002 -0.00010 0.00006 -0.00003 2.07037 R7 2.07062 -0.00002 0.00010 -0.00007 0.00003 2.07064 R8 2.89505 -0.00000 0.00001 -0.00001 0.00000 2.89505 R9 2.07044 -0.00000 -0.00000 0.00000 -0.00000 2.07044 R10 2.07254 0.00000 -0.00000 0.00000 -0.00000 2.07254 R11 2.07254 -0.00000 -0.00000 0.00000 0.00000 2.07254 R12 2.90001 0.00000 -0.00001 0.00001 0.00000 2.90001 R13 2.07685 0.00000 -0.00000 0.00000 0.00000 2.07685 R14 2.07681 0.00000 -0.00000 0.00001 0.00001 2.07681 R15 2.07508 -0.00001 -0.00000 -0.00000 -0.00001 2.07507 R16 2.07505 0.00001 -0.00000 0.00001 0.00001 2.07506 R17 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R18 2.06912 -0.00003 -0.00006 -0.00005 -0.00011 2.06901 R19 2.06941 0.00003 0.00007 0.00005 0.00012 2.06953 A1 2.15865 -0.00009 0.00006 -0.00014 -0.00008 2.15857 A2 2.19076 0.00004 -0.00003 0.00003 -0.00000 2.19076 A3 1.93374 0.00005 -0.00003 0.00011 0.00008 1.93382 A4 2.02287 0.00003 -0.00003 0.00007 0.00004 2.02291 A5 1.88098 0.00001 -0.00000 0.00000 0.00000 1.88098 A6 1.90047 -0.00002 0.00015 -0.00019 -0.00004 1.90043 A7 1.90117 0.00001 -0.00014 0.00015 0.00001 1.90117 A8 1.95370 -0.00002 0.00019 -0.00018 0.00002 1.95372 A9 1.95203 0.00002 -0.00019 0.00020 0.00001 1.95204 A10 1.87458 0.00000 -0.00001 0.00001 0.00000 1.87458 A11 1.94200 0.00000 -0.00000 0.00000 0.00000 1.94200 A12 1.94042 0.00000 -0.00000 0.00000 -0.00000 1.94042 A13 1.94039 -0.00000 -0.00000 -0.00000 -0.00000 1.94039 A14 1.88030 -0.00000 0.00000 -0.00000 0.00000 1.88030 A15 1.88031 -0.00000 0.00001 -0.00001 0.00000 1.88031 A16 1.87752 -0.00000 0.00000 -0.00000 0.00000 1.87753 A17 1.96868 0.00000 -0.00000 0.00000 0.00000 1.96868 A18 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A19 1.91012 0.00000 -0.00001 0.00002 0.00000 1.91013 A20 1.90971 0.00000 0.00001 -0.00002 -0.00000 1.90971 A21 1.90959 -0.00000 -0.00001 0.00001 -0.00000 1.90959 A22 1.85200 -0.00000 0.00001 -0.00002 -0.00000 1.85199 A23 1.95948 -0.00000 0.00001 -0.00002 -0.00001 1.95947 A24 1.90240 -0.00001 0.00001 -0.00003 -0.00002 1.90238 A25 1.90248 0.00001 -0.00003 0.00006 0.00003 1.90251 A26 1.91812 0.00001 -0.00000 0.00001 0.00001 1.91812 A27 1.91838 -0.00001 0.00001 -0.00002 -0.00001 1.91837 A28 1.86021 -0.00000 0.00001 -0.00001 -0.00000 1.86021 A29 1.91029 -0.00001 0.00003 -0.00006 -0.00004 1.91025 A30 1.92305 0.00004 0.00035 0.00018 0.00053 1.92359 A31 1.92182 -0.00002 -0.00036 -0.00013 -0.00049 1.92133 A32 1.91874 0.00001 0.00035 0.00014 0.00048 1.91922 A33 1.91687 -0.00001 -0.00036 -0.00015 -0.00051 1.91636 A34 1.87283 -0.00000 -0.00000 0.00003 0.00002 1.87286 D1 0.06283 -0.00144 0.00000 0.00000 -0.00000 0.06283 D2 -3.08800 -0.00089 0.00037 -0.00019 0.00018 -3.08782 D3 0.02602 0.00027 0.00663 0.00096 0.00759 0.03361 D4 2.13792 0.00030 0.00729 0.00121 0.00850 2.14642 D5 -2.08278 0.00030 0.00729 0.00127 0.00855 -2.07423 D6 -3.10612 -0.00030 0.00625 0.00115 0.00740 -3.09872 D7 -0.99422 -0.00027 0.00692 0.00140 0.00832 -0.98591 D8 1.06826 -0.00026 0.00691 0.00146 0.00837 1.07663 D9 3.10601 -0.00000 -0.00350 0.00425 0.00074 3.10675 D10 0.98327 0.00002 -0.00382 0.00457 0.00075 0.98402 D11 -1.05605 0.00003 -0.00382 0.00458 0.00076 -1.05529 D12 3.13971 0.00002 -0.00056 0.00057 0.00001 3.13972 D13 1.01030 0.00002 -0.00057 0.00059 0.00002 1.01032 D14 -1.01368 0.00002 -0.00057 0.00058 0.00001 -1.01366 D15 -1.05415 -0.00001 -0.00026 0.00023 -0.00003 -1.05418 D16 3.09963 -0.00001 -0.00027 0.00025 -0.00002 3.09960 D17 1.07565 -0.00001 -0.00027 0.00024 -0.00003 1.07562 D18 1.05053 -0.00001 -0.00027 0.00026 -0.00001 1.05052 D19 -1.07888 -0.00001 -0.00028 0.00028 -0.00000 -1.07888 D20 -3.10286 -0.00001 -0.00028 0.00027 -0.00001 -3.10286 D21 3.14158 -0.00000 -0.00004 0.00002 -0.00002 3.14156 D22 -1.01129 -0.00000 -0.00003 0.00000 -0.00003 -1.01132 D23 1.01139 -0.00000 -0.00002 -0.00001 -0.00003 1.01136 D24 -1.04568 0.00000 -0.00004 0.00002 -0.00002 -1.04570 D25 1.08464 0.00000 -0.00003 0.00001 -0.00002 1.08461 D26 3.10732 0.00000 -0.00002 -0.00000 -0.00002 3.10729 D27 1.04566 0.00000 -0.00004 0.00002 -0.00002 1.04564 D28 -3.10721 0.00000 -0.00003 0.00001 -0.00002 -3.10724 D29 -1.08453 0.00000 -0.00002 -0.00000 -0.00002 -1.08456 D30 -3.14155 0.00000 -0.00008 0.00006 -0.00002 -3.14157 D31 -1.02111 -0.00000 -0.00006 0.00002 -0.00004 -1.02116 D32 1.02090 -0.00000 -0.00005 0.00001 -0.00004 1.02085 D33 1.01111 0.00000 -0.00009 0.00007 -0.00002 1.01109 D34 3.13155 -0.00000 -0.00007 0.00002 -0.00004 3.13151 D35 -1.10962 -0.00000 -0.00006 0.00001 -0.00004 -1.10967 D36 -1.01106 0.00001 -0.00011 0.00009 -0.00002 -1.01108 D37 1.10938 -0.00000 -0.00009 0.00005 -0.00004 1.10934 D38 -3.13180 -0.00000 -0.00007 0.00003 -0.00004 -3.13184 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015110 0.001800 NO RMS Displacement 0.002950 0.001200 NO Predicted change in Energy=-2.292890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.128810 -0.020184 -0.012002 2 6 0 0.135905 -0.014470 1.199533 3 8 0 1.265322 -0.052591 1.943287 4 6 0 2.508230 -0.020518 1.206118 5 6 0 6.179141 0.009679 2.543603 6 6 0 5.023340 0.009648 1.538052 7 6 0 3.646359 -0.020762 2.214855 8 6 0 -1.088888 0.022400 2.084871 9 1 0 -1.985740 0.008653 1.464712 10 1 0 -1.090788 -0.836428 2.763953 11 1 0 -1.079088 0.926420 2.702933 12 1 0 2.522279 0.873747 0.573333 13 1 0 2.550874 -0.891879 0.543131 14 1 0 3.561403 -0.912880 2.849434 15 1 0 3.536417 0.847332 2.878254 16 1 0 5.095958 0.899593 0.897289 17 1 0 5.120649 -0.856712 0.868905 18 1 0 7.148975 0.031587 2.034347 19 1 0 6.129154 0.883360 3.204683 20 1 0 6.154070 -0.885995 3.176041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211569 0.000000 3 O 2.261827 1.352850 0.000000 4 C 2.673098 2.372342 1.445430 0.000000 5 C 6.567992 6.190946 4.950745 3.907092 0.000000 6 C 5.134197 4.899203 3.780316 2.537098 1.531996 7 C 4.163177 3.654341 2.396685 1.520818 2.554210 8 C 2.425176 1.511721 2.359655 3.703149 7.282503 9 H 2.579309 2.138278 3.286668 4.501499 8.235854 10 H 3.140000 2.151232 2.615176 4.005683 7.322317 11 H 3.118646 2.149813 2.651751 4.000750 7.317629 12 H 2.621149 2.622182 2.077213 1.095593 4.242784 13 H 2.633328 2.651940 2.077856 1.095737 4.240167 14 H 4.557127 3.906833 2.614037 2.146152 2.792347 15 H 4.551697 3.888996 2.615702 2.146246 2.792426 16 H 5.132773 5.052623 4.083447 2.763751 2.162310 17 H 5.137532 5.066198 4.082212 2.763633 2.162326 18 H 7.312519 7.062732 5.884960 4.714360 1.095628 19 H 6.867866 6.383241 5.111164 4.233480 1.096742 20 H 6.871463 6.394095 5.110196 4.233414 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534621 0.000000 8 C 6.136652 4.737227 0.000000 9 H 7.009463 5.681911 1.090472 0.000000 10 H 6.292951 4.838118 1.094870 1.789728 0.000000 11 H 6.279892 4.844092 1.095149 1.788157 1.763943 12 H 2.816496 2.181352 4.006253 4.676022 4.558263 13 H 2.813486 2.180273 4.057184 4.716051 4.265775 14 H 2.169802 1.098081 4.804634 5.791154 4.653604 15 H 2.169975 1.098077 4.764810 5.761571 4.925356 16 H 1.099024 2.164341 6.358628 7.160041 6.691340 17 H 1.099003 2.164238 6.388252 7.183635 6.494118 18 H 2.182914 3.507655 8.238023 9.152487 8.317420 19 H 2.182626 2.821608 7.354955 8.345305 7.435017 20 H 2.182598 2.821546 7.380805 8.365736 7.256738 11 12 13 14 15 11 H 0.000000 12 H 4.184234 0.000000 13 H 4.598650 1.766115 0.000000 14 H 4.993860 3.074483 2.518063 0.000000 15 H 4.619511 2.518300 3.073914 1.760624 0.000000 16 H 6.433682 2.594117 3.132451 3.074214 2.521730 17 H 6.706710 3.135822 2.590580 2.521290 3.074255 18 H 8.303539 4.924440 4.921285 3.798297 3.798446 19 H 7.225813 4.464711 4.799940 3.153732 2.613454 20 H 7.471764 4.802154 4.462652 2.613297 3.153602 16 17 18 19 20 16 H 0.000000 17 H 1.756708 0.000000 18 H 2.502241 2.502286 0.000000 19 H 2.528206 3.082336 1.770660 0.000000 20 H 3.082310 2.528180 1.770666 1.769762 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9851819 0.7069841 0.6551432 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3425956586 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000013 0.000911 0.000020 Rot= 1.000000 -0.000122 -0.000000 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334626161 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000081320 0.001236358 -0.000044202 2 6 -0.000128015 -0.002308640 0.000028986 3 8 0.000064004 0.002049530 0.000038200 4 6 0.000017844 -0.001098963 -0.000035896 5 6 -0.000003209 0.000001807 -0.000003519 6 6 0.000006813 0.000000013 0.000004071 7 6 -0.000013725 0.000026978 -0.000007372 8 6 -0.000014676 -0.000063400 0.000022667 9 1 -0.000000257 0.000017260 -0.000001117 10 1 0.000002130 0.000024837 -0.000001398 11 1 -0.000007212 0.000024535 -0.000002726 12 1 -0.000000800 0.000044834 0.000005304 13 1 -0.000006458 0.000041452 -0.000002362 14 1 -0.000005520 0.000001013 -0.000006173 15 1 0.000007541 0.000000483 0.000009303 16 1 0.000000332 0.000000849 -0.000002272 17 1 -0.000001774 0.000001157 -0.000001991 18 1 0.000000291 -0.000000394 0.000000403 19 1 0.000000803 -0.000000039 0.000000657 20 1 0.000000568 0.000000331 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308640 RMS 0.000452973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443578 RMS 0.000192526 Search for a local minimum. Step number 7 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 DE= -3.91D-07 DEPred=-2.29D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 2.00D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 -1 0 Eigenvalues --- 0.00023 0.00237 0.00237 0.00242 0.00339 Eigenvalues --- 0.03398 0.03487 0.04105 0.04741 0.04995 Eigenvalues --- 0.05389 0.05408 0.05744 0.06226 0.06739 Eigenvalues --- 0.07151 0.08140 0.08315 0.11267 0.12199 Eigenvalues --- 0.12460 0.13628 0.15238 0.15897 0.16002 Eigenvalues --- 0.16003 0.16222 0.16816 0.20843 0.21904 Eigenvalues --- 0.22197 0.23650 0.25489 0.26792 0.27387 Eigenvalues --- 0.28546 0.28933 0.30654 0.34346 0.34681 Eigenvalues --- 0.34778 0.34806 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34887 0.34950 0.36239 Eigenvalues --- 0.37675 0.39619 0.877061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.13032872D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.72254 -2.00000 0.27746 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00976867 RMS(Int)= 0.00011529 Iteration 2 RMS(Cart)= 0.00011877 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28953 0.00004 0.00006 0.00000 0.00007 2.28960 R2 2.55652 0.00003 0.00011 -0.00007 0.00004 2.55656 R3 2.85674 0.00003 0.00007 -0.00002 0.00006 2.85679 R4 2.73147 0.00000 0.00003 -0.00003 -0.00000 2.73146 R5 2.87393 -0.00001 -0.00003 -0.00002 -0.00005 2.87388 R6 2.07037 0.00003 -0.00002 0.00009 0.00006 2.07043 R7 2.07064 -0.00003 0.00001 -0.00006 -0.00006 2.07059 R8 2.89505 -0.00000 0.00000 -0.00002 -0.00002 2.89503 R9 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R10 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R11 2.07254 -0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.90001 0.00000 0.00001 -0.00000 0.00001 2.90002 R13 2.07685 0.00000 0.00000 0.00000 0.00001 2.07686 R14 2.07681 0.00000 0.00001 -0.00001 0.00000 2.07682 R15 2.07507 -0.00000 -0.00001 -0.00000 -0.00001 2.07506 R16 2.07506 0.00001 0.00002 -0.00000 0.00002 2.07509 R17 2.06069 0.00000 -0.00000 0.00001 0.00001 2.06071 R18 2.06901 -0.00002 -0.00017 -0.00016 -0.00033 2.06867 R19 2.06953 0.00002 0.00018 0.00014 0.00032 2.06985 A1 2.15857 -0.00006 -0.00016 -0.00000 -0.00016 2.15841 A2 2.19076 0.00003 0.00001 0.00001 0.00002 2.19077 A3 1.93382 0.00003 0.00015 0.00001 0.00016 1.93398 A4 2.02291 0.00001 0.00008 -0.00006 0.00002 2.02293 A5 1.88098 0.00001 0.00000 0.00000 0.00000 1.88098 A6 1.90043 -0.00002 -0.00013 -0.00009 -0.00021 1.90022 A7 1.90117 0.00001 0.00007 0.00008 0.00015 1.90132 A8 1.95372 -0.00002 -0.00005 -0.00013 -0.00017 1.95354 A9 1.95204 0.00002 0.00009 0.00014 0.00023 1.95227 A10 1.87458 0.00000 0.00001 -0.00001 -0.00000 1.87458 A11 1.94200 0.00000 0.00000 -0.00000 0.00000 1.94200 A12 1.94042 0.00000 0.00000 0.00001 0.00001 1.94043 A13 1.94039 -0.00000 -0.00001 0.00000 -0.00000 1.94038 A14 1.88030 -0.00000 0.00000 -0.00000 0.00000 1.88030 A15 1.88031 -0.00000 -0.00000 -0.00000 -0.00001 1.88031 A16 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.96868 0.00000 0.00000 0.00000 0.00001 1.96869 A18 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.91013 0.00000 0.00001 0.00001 0.00002 1.91015 A20 1.90971 0.00000 -0.00001 0.00001 0.00000 1.90971 A21 1.90959 -0.00000 0.00000 -0.00001 -0.00001 1.90958 A22 1.85199 -0.00000 -0.00001 -0.00002 -0.00003 1.85197 A23 1.95947 -0.00000 -0.00002 0.00000 -0.00002 1.95946 A24 1.90238 -0.00001 -0.00003 -0.00005 -0.00009 1.90230 A25 1.90251 0.00001 0.00006 0.00007 0.00013 1.90264 A26 1.91812 0.00001 0.00002 0.00001 0.00003 1.91815 A27 1.91837 -0.00001 -0.00002 -0.00001 -0.00003 1.91833 A28 1.86021 -0.00000 -0.00000 -0.00002 -0.00002 1.86019 A29 1.91025 -0.00000 -0.00007 0.00002 -0.00005 1.91020 A30 1.92359 0.00002 0.00078 0.00070 0.00148 1.92507 A31 1.92133 -0.00001 -0.00071 -0.00072 -0.00144 1.91990 A32 1.91922 0.00001 0.00070 0.00069 0.00139 1.92062 A33 1.91636 -0.00001 -0.00074 -0.00075 -0.00150 1.91486 A34 1.87286 -0.00000 0.00004 0.00006 0.00010 1.87295 D1 0.06283 -0.00144 -0.00000 0.00000 -0.00000 0.06283 D2 -3.08782 -0.00087 0.00017 0.00160 0.00178 -3.08605 D3 0.03361 0.00029 0.01058 0.01318 0.02376 0.05737 D4 2.14642 0.00030 0.01190 0.01450 0.02640 2.17281 D5 -2.07423 0.00031 0.01199 0.01455 0.02654 -2.04769 D6 -3.09872 -0.00030 0.01040 0.01154 0.02194 -3.07678 D7 -0.98591 -0.00028 0.01172 0.01285 0.02458 -0.96133 D8 1.07663 -0.00028 0.01181 0.01291 0.02472 1.10135 D9 3.10675 -0.00000 0.00260 0.00200 0.00459 3.11134 D10 0.98402 0.00002 0.00272 0.00220 0.00492 0.98894 D11 -1.05529 0.00003 0.00275 0.00221 0.00496 -1.05033 D12 3.13972 0.00002 0.00023 0.00044 0.00066 3.14038 D13 1.01032 0.00002 0.00025 0.00046 0.00070 1.01102 D14 -1.01366 0.00002 0.00023 0.00047 0.00070 -1.01296 D15 -1.05418 -0.00001 0.00005 0.00025 0.00030 -1.05388 D16 3.09960 -0.00001 0.00006 0.00027 0.00034 3.09994 D17 1.07562 -0.00001 0.00005 0.00028 0.00034 1.07596 D18 1.05052 -0.00001 0.00009 0.00025 0.00034 1.05086 D19 -1.07888 -0.00001 0.00011 0.00027 0.00038 -1.07851 D20 -3.10286 -0.00001 0.00009 0.00028 0.00038 -3.10249 D21 3.14156 -0.00000 -0.00003 0.00002 -0.00000 3.14155 D22 -1.01132 -0.00000 -0.00003 0.00004 0.00000 -1.01131 D23 1.01136 -0.00000 -0.00004 0.00003 -0.00001 1.01135 D24 -1.04570 0.00000 -0.00002 0.00003 0.00000 -1.04570 D25 1.08461 0.00000 -0.00003 0.00004 0.00001 1.08463 D26 3.10729 0.00000 -0.00003 0.00003 -0.00001 3.10729 D27 1.04564 0.00000 -0.00002 0.00003 0.00001 1.04564 D28 -3.10724 0.00000 -0.00003 0.00004 0.00001 -3.10722 D29 -1.08456 0.00000 -0.00003 0.00003 -0.00000 -1.08456 D30 -3.14157 0.00000 -0.00001 0.00008 0.00008 -3.14150 D31 -1.02116 -0.00000 -0.00005 0.00003 -0.00002 -1.02118 D32 1.02085 -0.00000 -0.00006 0.00001 -0.00005 1.02080 D33 1.01109 0.00000 -0.00000 0.00007 0.00007 1.01116 D34 3.13151 -0.00000 -0.00005 0.00002 -0.00003 3.13147 D35 -1.10967 -0.00000 -0.00006 -0.00000 -0.00006 -1.10973 D36 -1.01108 0.00001 0.00001 0.00009 0.00010 -1.01098 D37 1.10934 -0.00000 -0.00003 0.00003 0.00000 1.10934 D38 -3.13184 -0.00000 -0.00004 0.00001 -0.00003 -3.13186 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.047504 0.001800 NO RMS Displacement 0.009770 0.001200 NO Predicted change in Energy=-5.602819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.129014 -0.022098 -0.011920 2 6 0 0.135888 -0.015822 1.199650 3 8 0 1.265383 -0.051570 1.943445 4 6 0 2.508252 -0.017584 1.206300 5 6 0 6.179259 0.006809 2.543530 6 6 0 5.023363 0.011017 1.538113 7 6 0 3.646440 -0.021968 2.214921 8 6 0 -1.089068 0.021748 2.084783 9 1 0 -1.985796 -0.016485 1.465461 10 1 0 -1.079086 -0.821323 2.782986 11 1 0 -1.091558 0.939756 2.682262 12 1 0 2.522667 0.879147 0.576964 13 1 0 2.550354 -0.886366 0.539953 14 1 0 3.561392 -0.916646 2.845859 15 1 0 3.536728 0.843427 2.881893 16 1 0 5.096033 0.903550 0.900959 17 1 0 5.120479 -0.852616 0.865418 18 1 0 7.149043 0.030660 2.034268 19 1 0 6.129459 0.877795 3.208172 20 1 0 6.154137 -0.891430 3.172316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211606 0.000000 3 O 2.261782 1.352874 0.000000 4 C 2.672987 2.372374 1.445428 0.000000 5 C 6.567848 6.191030 4.950726 3.907054 0.000000 6 C 5.134039 4.899253 3.780294 2.537065 1.531985 7 C 4.163065 3.654420 2.396666 1.520792 2.554209 8 C 2.425244 1.511751 2.359829 3.703241 7.282805 9 H 2.579749 2.138270 3.286315 4.501515 8.235951 10 H 3.147978 2.152196 2.606508 4.000116 7.309358 11 H 3.110237 2.148928 2.661531 4.006694 7.331740 12 H 2.624615 2.624009 2.077082 1.095626 4.242525 13 H 2.629527 2.650036 2.077938 1.095707 4.240405 14 H 4.555035 3.905838 2.614262 2.146060 2.792382 15 H 4.553659 3.890240 2.615476 2.146326 2.792380 16 H 5.134341 5.053464 4.083248 2.763753 2.162305 17 H 5.135582 5.065380 4.082350 2.763550 2.162334 18 H 7.312352 7.062796 5.884936 4.714319 1.095627 19 H 6.869071 6.384011 5.111016 4.233477 1.096743 20 H 6.870023 6.393545 5.110324 4.233356 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534624 0.000000 8 C 6.136837 4.737498 0.000000 9 H 7.009589 5.681884 1.090479 0.000000 10 H 6.283501 4.826206 1.094694 1.790463 0.000000 11 H 6.289983 4.857154 1.095319 1.787362 1.764001 12 H 2.816191 2.181233 4.006655 4.681648 4.553104 13 H 2.813786 2.180391 4.056669 4.710617 4.267114 14 H 2.169820 1.098074 4.804852 5.786803 4.641884 15 H 2.169962 1.098088 4.765347 5.765761 4.907843 16 H 1.099027 2.164347 6.358812 7.163618 6.682014 17 H 1.099005 2.164237 6.388258 7.180411 6.489426 18 H 2.182905 3.507654 8.238271 9.152653 8.305936 19 H 2.182624 2.821613 7.355402 8.348301 7.418282 20 H 2.182586 2.821545 7.381100 8.362858 7.244033 11 12 13 14 15 11 H 0.000000 12 H 4.183130 0.000000 13 H 4.603013 1.766117 0.000000 14 H 5.012279 3.074363 2.517999 0.000000 15 H 4.633591 2.518391 3.074053 1.760615 0.000000 16 H 6.438993 2.593796 3.132827 3.074227 2.521735 17 H 6.715871 3.135416 2.590870 2.521309 3.074248 18 H 8.315880 4.924126 4.921571 3.798330 3.798405 19 H 7.240407 4.464549 4.800171 3.153768 2.613406 20 H 7.489559 4.801913 4.462803 2.613338 3.153554 16 17 18 19 20 16 H 0.000000 17 H 1.756696 0.000000 18 H 2.502235 2.502292 0.000000 19 H 2.528213 3.082346 1.770661 0.000000 20 H 3.082305 2.528189 1.770662 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9859564 0.7069639 0.6551297 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3404571588 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000060 -0.000583 0.000091 Rot= 1.000000 0.000016 -0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334626834 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000046993 0.001230729 0.000009277 2 6 -0.000076571 -0.002328610 -0.000023257 3 8 0.000024891 0.002008246 0.000060021 4 6 -0.000003259 -0.001024727 -0.000045742 5 6 0.000000332 -0.000000314 -0.000001010 6 6 0.000002752 -0.000003302 -0.000002056 7 6 -0.000002522 0.000019402 0.000001053 8 6 0.000012705 0.000040117 0.000007862 9 1 -0.000004083 -0.000001177 0.000001302 10 1 0.000003541 -0.000004623 -0.000008358 11 1 -0.000006700 -0.000001675 -0.000002222 12 1 0.000006404 0.000035629 -0.000007545 13 1 -0.000006312 0.000033495 0.000010997 14 1 0.000000714 -0.000002944 0.000000281 15 1 0.000000248 -0.000002902 -0.000001575 16 1 -0.000000602 0.000001065 0.000000298 17 1 -0.000000334 0.000001250 0.000000447 18 1 0.000000788 -0.000000001 0.000000351 19 1 0.000000310 -0.000000019 0.000000295 20 1 0.000000704 0.000000360 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328610 RMS 0.000447965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433150 RMS 0.000190825 Search for a local minimum. Step number 8 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 DE= -6.73D-07 DEPred=-5.60D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.12D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 -1 0 Eigenvalues --- 0.00023 0.00236 0.00237 0.00238 0.00272 Eigenvalues --- 0.03398 0.03487 0.04105 0.04438 0.04742 Eigenvalues --- 0.05389 0.05407 0.05720 0.06025 0.06657 Eigenvalues --- 0.07145 0.08140 0.08315 0.11269 0.12197 Eigenvalues --- 0.12422 0.13567 0.15246 0.15898 0.16002 Eigenvalues --- 0.16004 0.16230 0.16649 0.20844 0.21904 Eigenvalues --- 0.22201 0.23638 0.25449 0.26724 0.27380 Eigenvalues --- 0.28543 0.28928 0.30493 0.34345 0.34658 Eigenvalues --- 0.34779 0.34806 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34888 0.34889 0.36175 Eigenvalues --- 0.37706 0.39765 0.879251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.32302372D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.11939 -0.11939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00210364 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28960 -0.00002 0.00001 -0.00001 -0.00001 2.28960 R2 2.55656 0.00000 0.00001 0.00001 0.00002 2.55658 R3 2.85679 -0.00001 0.00001 -0.00001 -0.00000 2.85679 R4 2.73146 -0.00000 -0.00000 -0.00000 -0.00000 2.73146 R5 2.87388 0.00000 -0.00001 0.00001 -0.00000 2.87388 R6 2.07043 0.00003 0.00001 0.00009 0.00009 2.07053 R7 2.07059 -0.00003 -0.00001 -0.00009 -0.00009 2.07049 R8 2.89503 0.00000 -0.00000 0.00001 0.00000 2.89504 R9 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R11 2.07254 -0.00000 -0.00000 -0.00000 -0.00000 2.07254 R12 2.90002 0.00000 0.00000 0.00001 0.00001 2.90003 R13 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R14 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 R15 2.07506 0.00000 -0.00000 0.00001 0.00001 2.07506 R16 2.07509 -0.00000 0.00000 -0.00001 -0.00001 2.07508 R17 2.06071 0.00000 0.00000 0.00001 0.00001 2.06071 R18 2.06867 -0.00000 -0.00004 0.00000 -0.00004 2.06864 R19 2.06985 -0.00000 0.00004 -0.00001 0.00002 2.06988 A1 2.15841 -0.00001 -0.00002 -0.00000 -0.00002 2.15838 A2 2.19077 0.00001 0.00000 -0.00001 -0.00000 2.19077 A3 1.93398 0.00000 0.00002 0.00001 0.00003 1.93401 A4 2.02293 -0.00000 0.00000 0.00000 0.00000 2.02293 A5 1.88098 0.00000 0.00000 0.00001 0.00001 1.88100 A6 1.90022 -0.00000 -0.00003 -0.00008 -0.00011 1.90011 A7 1.90132 0.00000 0.00002 0.00008 0.00009 1.90142 A8 1.95354 -0.00001 -0.00002 -0.00015 -0.00017 1.95338 A9 1.95227 0.00001 0.00003 0.00013 0.00016 1.95243 A10 1.87458 0.00000 -0.00000 0.00001 0.00001 1.87458 A11 1.94200 0.00000 0.00000 0.00001 0.00001 1.94201 A12 1.94043 0.00000 0.00000 -0.00000 0.00000 1.94043 A13 1.94038 0.00000 -0.00000 0.00000 0.00000 1.94038 A14 1.88030 -0.00000 0.00000 -0.00000 -0.00000 1.88030 A15 1.88031 -0.00000 -0.00000 -0.00000 -0.00000 1.88030 A16 1.87752 -0.00000 -0.00000 -0.00000 -0.00000 1.87752 A17 1.96869 0.00000 0.00000 0.00000 0.00001 1.96869 A18 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A19 1.91015 -0.00000 0.00000 0.00000 0.00001 1.91015 A20 1.90971 -0.00000 0.00000 -0.00002 -0.00002 1.90970 A21 1.90958 -0.00000 -0.00000 0.00000 0.00000 1.90959 A22 1.85197 0.00000 -0.00000 0.00000 0.00000 1.85197 A23 1.95946 0.00000 -0.00000 -0.00000 -0.00000 1.95946 A24 1.90230 -0.00000 -0.00001 0.00000 -0.00001 1.90229 A25 1.90264 0.00000 0.00002 0.00001 0.00002 1.90266 A26 1.91815 -0.00000 0.00000 -0.00001 -0.00001 1.91815 A27 1.91833 -0.00000 -0.00000 -0.00000 -0.00001 1.91832 A28 1.86019 0.00000 -0.00000 0.00000 0.00000 1.86020 A29 1.91020 0.00000 -0.00001 0.00001 0.00000 1.91020 A30 1.92507 -0.00001 0.00018 -0.00004 0.00014 1.92521 A31 1.91990 0.00001 -0.00017 0.00003 -0.00014 1.91976 A32 1.92062 -0.00000 0.00017 -0.00006 0.00011 1.92073 A33 1.91486 -0.00000 -0.00018 0.00000 -0.00018 1.91468 A34 1.87295 0.00001 0.00001 0.00005 0.00006 1.87302 D1 0.06283 -0.00143 -0.00000 0.00000 0.00000 0.06283 D2 -3.08605 -0.00085 0.00021 0.00041 0.00062 -3.08543 D3 0.05737 0.00030 0.00284 -0.00002 0.00282 0.06019 D4 2.17281 0.00029 0.00315 -0.00011 0.00304 2.17586 D5 -2.04769 0.00030 0.00317 -0.00004 0.00312 -2.04456 D6 -3.07678 -0.00030 0.00262 -0.00044 0.00218 -3.07459 D7 -0.96133 -0.00030 0.00293 -0.00052 0.00241 -0.95892 D8 1.10135 -0.00030 0.00295 -0.00046 0.00249 1.10384 D9 3.11134 -0.00000 0.00055 0.00238 0.00292 3.11427 D10 0.98894 0.00001 0.00059 0.00259 0.00318 0.99212 D11 -1.05033 0.00001 0.00059 0.00259 0.00318 -1.04715 D12 3.14038 0.00001 0.00008 0.00037 0.00045 3.14084 D13 1.01102 0.00001 0.00008 0.00038 0.00047 1.01148 D14 -1.01296 0.00001 0.00008 0.00037 0.00046 -1.01251 D15 -1.05388 -0.00000 0.00004 0.00019 0.00023 -1.05365 D16 3.09994 -0.00000 0.00004 0.00020 0.00024 3.10018 D17 1.07596 -0.00000 0.00004 0.00019 0.00023 1.07619 D18 1.05086 -0.00000 0.00004 0.00019 0.00023 1.05110 D19 -1.07851 -0.00000 0.00005 0.00020 0.00025 -1.07826 D20 -3.10249 -0.00000 0.00005 0.00019 0.00024 -3.10225 D21 3.14155 0.00000 -0.00000 0.00005 0.00005 -3.14158 D22 -1.01131 -0.00000 0.00000 0.00004 0.00004 -1.01128 D23 1.01135 -0.00000 -0.00000 0.00004 0.00004 1.01139 D24 -1.04570 0.00000 0.00000 0.00006 0.00006 -1.04564 D25 1.08463 -0.00000 0.00000 0.00004 0.00004 1.08466 D26 3.10729 0.00000 -0.00000 0.00004 0.00004 3.10733 D27 1.04564 0.00000 0.00000 0.00005 0.00005 1.04570 D28 -3.10722 -0.00000 0.00000 0.00004 0.00004 -3.10719 D29 -1.08456 -0.00000 -0.00000 0.00004 0.00004 -1.08452 D30 -3.14150 0.00000 0.00001 0.00009 0.00010 -3.14140 D31 -1.02118 -0.00000 -0.00000 0.00008 0.00008 -1.02110 D32 1.02080 -0.00000 -0.00001 0.00008 0.00008 1.02088 D33 1.01116 0.00000 0.00001 0.00010 0.00011 1.01126 D34 3.13147 0.00000 -0.00000 0.00010 0.00009 3.13157 D35 -1.10973 -0.00000 -0.00001 0.00009 0.00009 -1.10964 D36 -1.01098 0.00000 0.00001 0.00010 0.00011 -1.01086 D37 1.10934 0.00000 0.00000 0.00010 0.00010 1.10944 D38 -3.13186 0.00000 -0.00000 0.00009 0.00009 -3.13177 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008207 0.001800 NO RMS Displacement 0.002104 0.001200 NO Predicted change in Energy=-6.446667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.129053 -0.025567 -0.011853 2 6 0 0.135865 -0.017070 1.199701 3 8 0 1.265386 -0.050289 1.943593 4 6 0 2.508239 -0.016362 1.206422 5 6 0 6.179336 0.005955 2.543467 6 6 0 5.023377 0.011511 1.538124 7 6 0 3.646479 -0.021957 2.214977 8 6 0 -1.089150 0.021723 2.084698 9 1 0 -1.985813 -0.020828 1.465556 10 1 0 -1.077513 -0.818254 2.786564 11 1 0 -1.093474 0.942374 2.678109 12 1 0 2.523044 0.881001 0.577911 13 1 0 2.549892 -0.884495 0.539282 14 1 0 3.561328 -0.917281 2.844989 15 1 0 3.536953 0.842759 2.882856 16 1 0 5.096175 0.904749 0.901973 17 1 0 5.120283 -0.851381 0.864451 18 1 0 7.149097 0.030237 2.034179 19 1 0 6.129717 0.876180 3.209118 20 1 0 6.154108 -0.893005 3.171216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211603 0.000000 3 O 2.261776 1.352884 0.000000 4 C 2.672976 2.372384 1.445426 0.000000 5 C 6.567844 6.191105 4.950749 3.907063 0.000000 6 C 5.134024 4.899298 3.780307 2.537069 1.531987 7 C 4.163060 3.654480 2.396676 1.520791 2.554222 8 C 2.425238 1.511749 2.359859 3.703245 7.282966 9 H 2.579810 2.138273 3.286287 4.501519 8.236035 10 H 3.148856 2.152281 2.605675 3.999687 7.307549 11 H 3.109241 2.148837 2.662539 4.007165 7.334083 12 H 2.626953 2.625220 2.077040 1.095676 4.242356 13 H 2.627160 2.648793 2.077966 1.095658 4.240580 14 H 4.553813 3.905272 2.614487 2.146056 2.792355 15 H 4.554899 3.890979 2.615295 2.146339 2.792421 16 H 5.135452 5.054015 4.083138 2.763792 2.162307 17 H 5.134418 5.064868 4.082465 2.763507 2.162339 18 H 7.312344 7.062862 5.884960 4.714331 1.095628 19 H 6.869918 6.384506 5.110931 4.233501 1.096743 20 H 6.869182 6.393230 5.110463 4.233354 1.096738 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.136923 4.737622 0.000000 9 H 7.009640 5.681932 1.090483 0.000000 10 H 6.282353 4.824614 1.094675 1.790520 0.000000 11 H 6.291417 4.859175 1.095333 1.787265 1.764037 12 H 2.815969 2.181152 4.007083 4.683055 4.552980 13 H 2.814008 2.180465 4.056127 4.709196 4.267638 14 H 2.169824 1.098076 4.804863 5.785952 4.640265 15 H 2.169961 1.098085 4.765708 5.766755 4.905255 16 H 1.099028 2.164344 6.358995 7.164418 6.680931 17 H 1.099004 2.164246 6.388142 7.179676 6.489089 18 H 2.182913 3.507670 8.238406 9.152734 8.304404 19 H 2.182627 2.821602 7.355709 8.349040 7.415782 20 H 2.182588 2.821581 7.381195 8.362314 7.242229 11 12 13 14 15 11 H 0.000000 12 H 4.182559 0.000000 13 H 4.602841 1.766123 0.000000 14 H 5.015311 3.074328 2.518008 0.000000 15 H 4.636021 2.518381 3.074091 1.760616 0.000000 16 H 6.439552 2.593565 3.133129 3.074226 2.521689 17 H 6.716970 3.135108 2.591088 2.521352 3.074248 18 H 8.317849 4.923909 4.921802 3.798328 3.798425 19 H 7.242985 4.464455 4.800328 3.153683 2.613425 20 H 7.492611 4.801766 4.462905 2.613336 3.153654 16 17 18 19 20 16 H 0.000000 17 H 1.756696 0.000000 18 H 2.502230 2.502319 0.000000 19 H 2.528230 3.082351 1.770660 0.000000 20 H 3.082306 2.528180 1.770659 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9864860 0.7069472 0.6551176 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3393557759 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000001 -0.002735 0.000060 Rot= 1.000000 0.000337 -0.000002 -0.000017 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334626914 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000041648 0.001212731 0.000002788 2 6 -0.000061768 -0.002266579 -0.000018697 3 8 0.000015183 0.001981916 0.000061158 4 6 -0.000004647 -0.000971521 -0.000045164 5 6 -0.000000661 -0.000000468 -0.000000778 6 6 0.000000153 -0.000001641 -0.000001084 7 6 0.000000997 0.000007811 0.000001075 8 6 0.000009421 0.000022080 0.000002487 9 1 -0.000001817 -0.000003234 0.000000784 10 1 0.000001312 -0.000004503 -0.000002268 11 1 -0.000001406 -0.000004109 -0.000000899 12 1 0.000003360 0.000015335 -0.000004792 13 1 -0.000001825 0.000013965 0.000006615 14 1 0.000000512 -0.000001650 0.000000552 15 1 -0.000000886 -0.000001617 -0.000001729 16 1 -0.000000006 0.000000612 0.000000013 17 1 -0.000000082 0.000000666 0.000000475 18 1 -0.000000016 0.000000031 -0.000000310 19 1 0.000000152 0.000000054 0.000000047 20 1 0.000000375 0.000000120 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266579 RMS 0.000437666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429998 RMS 0.000190279 Search for a local minimum. Step number 9 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 DE= -7.98D-08 DEPred=-6.45D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 -1 0 Eigenvalues --- 0.00023 0.00207 0.00237 0.00238 0.00253 Eigenvalues --- 0.03398 0.03486 0.04105 0.04253 0.04742 Eigenvalues --- 0.05389 0.05407 0.05701 0.05953 0.06584 Eigenvalues --- 0.07136 0.08141 0.08316 0.11275 0.12198 Eigenvalues --- 0.12426 0.13499 0.15246 0.15898 0.16003 Eigenvalues --- 0.16004 0.16235 0.16512 0.20851 0.21907 Eigenvalues --- 0.22200 0.23650 0.25435 0.26681 0.27412 Eigenvalues --- 0.28543 0.28931 0.30579 0.34346 0.34662 Eigenvalues --- 0.34779 0.34800 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34840 0.34890 0.35600 Eigenvalues --- 0.37701 0.39994 0.880331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.85990283D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.48145 -0.56161 0.08016 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040797 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28960 -0.00001 -0.00001 -0.00000 -0.00001 2.28959 R2 2.55658 -0.00001 0.00001 -0.00002 -0.00001 2.55657 R3 2.85679 -0.00001 -0.00001 -0.00001 -0.00002 2.85677 R4 2.73146 -0.00000 -0.00000 -0.00001 -0.00001 2.73145 R5 2.87388 0.00000 0.00000 -0.00001 -0.00000 2.87388 R6 2.07053 0.00002 0.00004 0.00002 0.00006 2.07059 R7 2.07049 -0.00002 -0.00004 -0.00002 -0.00006 2.07044 R8 2.89504 -0.00000 0.00000 -0.00001 -0.00001 2.89503 R9 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R10 2.07254 0.00000 0.00000 0.00000 0.00000 2.07255 R11 2.07254 -0.00000 -0.00000 0.00000 -0.00000 2.07253 R12 2.90003 -0.00000 0.00001 -0.00001 -0.00000 2.90003 R13 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R14 2.07682 -0.00000 -0.00000 -0.00000 -0.00000 2.07681 R15 2.07506 0.00000 0.00000 0.00000 0.00001 2.07507 R16 2.07508 -0.00000 -0.00000 -0.00000 -0.00001 2.07507 R17 2.06071 0.00000 0.00000 0.00000 0.00000 2.06072 R18 2.06864 0.00000 0.00001 0.00001 0.00001 2.06865 R19 2.06988 -0.00000 -0.00001 -0.00001 -0.00002 2.06986 A1 2.15838 0.00000 0.00000 0.00001 0.00001 2.15840 A2 2.19077 0.00001 -0.00000 0.00002 0.00002 2.19079 A3 1.93401 -0.00001 0.00000 -0.00003 -0.00003 1.93398 A4 2.02293 -0.00000 0.00000 -0.00001 -0.00001 2.02292 A5 1.88100 -0.00000 0.00001 -0.00001 -0.00000 1.88099 A6 1.90011 0.00000 -0.00003 -0.00000 -0.00004 1.90007 A7 1.90142 0.00000 0.00003 0.00002 0.00005 1.90147 A8 1.95338 -0.00001 -0.00007 -0.00002 -0.00009 1.95329 A9 1.95243 0.00000 0.00006 0.00001 0.00007 1.95250 A10 1.87458 0.00000 0.00000 0.00001 0.00001 1.87459 A11 1.94201 -0.00000 0.00000 -0.00001 -0.00000 1.94201 A12 1.94043 0.00000 -0.00000 0.00000 0.00000 1.94043 A13 1.94038 0.00000 0.00000 0.00000 0.00000 1.94039 A14 1.88030 -0.00000 -0.00000 0.00000 -0.00000 1.88030 A15 1.88030 -0.00000 -0.00000 0.00000 -0.00000 1.88030 A16 1.87752 -0.00000 -0.00000 -0.00000 -0.00000 1.87752 A17 1.96869 -0.00000 0.00000 -0.00000 -0.00000 1.96869 A18 1.91008 0.00000 -0.00000 0.00000 -0.00000 1.91008 A19 1.91015 -0.00000 0.00000 -0.00000 0.00000 1.91015 A20 1.90970 -0.00000 -0.00001 0.00000 -0.00000 1.90969 A21 1.90959 0.00000 0.00000 0.00000 0.00000 1.90959 A22 1.85197 0.00000 0.00000 -0.00000 0.00000 1.85197 A23 1.95946 0.00000 0.00000 -0.00000 0.00000 1.95946 A24 1.90229 0.00000 0.00000 -0.00000 0.00000 1.90229 A25 1.90266 -0.00000 -0.00000 -0.00001 -0.00001 1.90266 A26 1.91815 -0.00000 -0.00001 0.00000 -0.00000 1.91814 A27 1.91832 0.00000 -0.00000 0.00001 0.00001 1.91833 A28 1.86020 0.00000 0.00000 -0.00000 0.00000 1.86020 A29 1.91020 0.00000 0.00000 0.00001 0.00001 1.91021 A30 1.92521 -0.00001 -0.00005 -0.00002 -0.00008 1.92513 A31 1.91976 0.00000 0.00005 0.00002 0.00006 1.91982 A32 1.92073 -0.00000 -0.00006 -0.00002 -0.00007 1.92065 A33 1.91468 -0.00000 0.00003 0.00002 0.00005 1.91474 A34 1.87302 0.00000 0.00002 -0.00000 0.00002 1.87304 D1 0.06283 -0.00143 0.00000 0.00000 0.00000 0.06283 D2 -3.08543 -0.00087 0.00016 -0.00009 0.00006 -3.08536 D3 0.06019 0.00029 -0.00055 -0.00002 -0.00057 0.05962 D4 2.17586 0.00029 -0.00065 -0.00005 -0.00070 2.17516 D5 -2.04456 0.00029 -0.00062 -0.00006 -0.00069 -2.04525 D6 -3.07459 -0.00029 -0.00071 0.00007 -0.00063 -3.07523 D7 -0.95892 -0.00029 -0.00081 0.00004 -0.00077 -0.95968 D8 1.10384 -0.00029 -0.00078 0.00003 -0.00075 1.10309 D9 3.11427 -0.00000 0.00104 -0.00002 0.00102 3.11528 D10 0.99212 0.00001 0.00114 0.00001 0.00115 0.99327 D11 -1.04715 0.00000 0.00113 -0.00000 0.00113 -1.04602 D12 3.14084 0.00000 0.00016 0.00006 0.00022 3.14106 D13 1.01148 0.00000 0.00017 0.00006 0.00023 1.01171 D14 -1.01251 0.00000 0.00016 0.00006 0.00023 -1.01228 D15 -1.05365 -0.00000 0.00009 0.00004 0.00012 -1.05353 D16 3.10018 -0.00000 0.00009 0.00003 0.00012 3.10031 D17 1.07619 -0.00000 0.00009 0.00004 0.00012 1.07632 D18 1.05110 -0.00000 0.00009 0.00003 0.00012 1.05122 D19 -1.07826 -0.00000 0.00009 0.00003 0.00012 -1.07814 D20 -3.10225 -0.00000 0.00008 0.00004 0.00012 -3.10213 D21 -3.14158 0.00000 0.00003 0.00001 0.00003 -3.14154 D22 -1.01128 -0.00000 0.00002 0.00001 0.00003 -1.01125 D23 1.01139 0.00000 0.00002 0.00001 0.00003 1.01142 D24 -1.04564 0.00000 0.00003 0.00001 0.00003 -1.04561 D25 1.08466 -0.00000 0.00002 0.00001 0.00003 1.08469 D26 3.10733 0.00000 0.00002 0.00001 0.00003 3.10736 D27 1.04570 0.00000 0.00003 0.00001 0.00004 1.04573 D28 -3.10719 -0.00000 0.00002 0.00001 0.00003 -3.10716 D29 -1.08452 0.00000 0.00002 0.00001 0.00003 -1.08449 D30 -3.14140 -0.00000 0.00004 0.00002 0.00006 -3.14134 D31 -1.02110 0.00000 0.00004 0.00002 0.00006 -1.02103 D32 1.02088 0.00000 0.00004 0.00002 0.00007 1.02095 D33 1.01126 0.00000 0.00005 0.00002 0.00007 1.01133 D34 3.13157 0.00000 0.00005 0.00002 0.00007 3.13163 D35 -1.10964 0.00000 0.00005 0.00002 0.00007 -1.10957 D36 -1.01086 -0.00000 0.00005 0.00002 0.00006 -1.01080 D37 1.10944 -0.00000 0.00005 0.00002 0.00006 1.10950 D38 -3.13177 0.00000 0.00005 0.00002 0.00007 -3.13170 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-7.589896D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.129066 -0.027059 -0.011843 2 6 0 0.135868 -0.017497 1.199698 3 8 0 1.265382 -0.049709 1.943636 4 6 0 2.508226 -0.016038 1.206446 5 6 0 6.179334 0.005773 2.543453 6 6 0 5.023367 0.011643 1.538126 7 6 0 3.646476 -0.021859 2.214987 8 6 0 -1.089134 0.021777 2.084674 9 1 0 -1.985813 -0.020950 1.465561 10 1 0 -1.077569 -0.818018 2.786772 11 1 0 -1.093373 0.942590 2.677813 12 1 0 2.523228 0.881427 0.578031 13 1 0 2.549690 -0.884078 0.539224 14 1 0 3.561284 -0.917285 2.844856 15 1 0 3.536997 0.842751 2.883004 16 1 0 5.096230 0.905018 0.902172 17 1 0 5.120196 -0.851106 0.864261 18 1 0 7.149090 0.030121 2.034160 19 1 0 6.129776 0.875838 3.209319 20 1 0 6.154063 -0.893338 3.170984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211597 0.000000 3 O 2.261774 1.352879 0.000000 4 C 2.672967 2.372368 1.445422 0.000000 5 C 6.567827 6.191098 4.950736 3.907057 0.000000 6 C 5.134013 4.899288 3.780298 2.537067 1.531984 7 C 4.163049 3.654477 2.396668 1.520790 2.554216 8 C 2.425238 1.511740 2.359820 3.703204 7.282950 9 H 2.579820 2.138277 3.286282 4.501506 8.236030 10 H 3.148623 2.152224 2.605877 3.999816 7.307562 11 H 3.109473 2.148866 2.662216 4.006919 7.334026 12 H 2.627795 2.625647 2.077033 1.095707 4.242260 13 H 2.626325 2.648344 2.077978 1.095628 4.240646 14 H 4.553389 3.905078 2.614585 2.146057 2.792322 15 H 4.555294 3.891172 2.615173 2.146330 2.792449 16 H 5.135846 5.054181 4.083081 2.763818 2.162304 17 H 5.134004 5.064677 4.082509 2.763479 2.162336 18 H 7.312328 7.062852 5.884947 4.714325 1.095628 19 H 6.870198 6.384634 5.110863 4.233505 1.096744 20 H 6.868873 6.393101 5.110509 4.233343 1.096738 6 7 8 9 10 6 C 0.000000 7 C 1.534631 0.000000 8 C 6.136896 4.737604 0.000000 9 H 7.009632 5.681930 1.090486 0.000000 10 H 6.282425 4.824666 1.094683 1.790482 0.000000 11 H 6.291268 4.859068 1.095321 1.787292 1.764047 12 H 2.815849 2.181110 4.007260 4.683316 4.553283 13 H 2.814107 2.180492 4.055864 4.708916 4.267651 14 H 2.169824 1.098080 4.804800 5.785859 4.640278 15 H 2.169962 1.098082 4.765755 5.766850 4.905265 16 H 1.099029 2.164341 6.359022 7.164507 6.681045 17 H 1.099003 2.164247 6.388045 7.179561 6.489178 18 H 2.182909 3.507664 8.238384 9.152725 8.304438 19 H 2.182627 2.821583 7.355740 8.349114 7.415761 20 H 2.182588 2.821595 7.381153 8.362243 7.242222 11 12 13 14 15 11 H 0.000000 12 H 4.182418 0.000000 13 H 4.602411 1.766130 0.000000 14 H 5.015264 3.074316 2.518008 0.000000 15 H 4.635989 2.518358 3.074088 1.760617 0.000000 16 H 6.439371 2.593447 3.133283 3.074226 2.521663 17 H 6.716752 3.134940 2.591184 2.521377 3.074248 18 H 8.317757 4.923783 4.921898 3.798310 3.798437 19 H 7.242985 4.464404 4.800388 3.153613 2.613442 20 H 7.492608 4.801684 4.462931 2.613319 3.153724 16 17 18 19 20 16 H 0.000000 17 H 1.756697 0.000000 18 H 2.502215 2.502326 0.000000 19 H 2.528240 3.082350 1.770660 0.000000 20 H 3.082305 2.528169 1.770657 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9865885 0.7069512 0.6551210 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3404667089 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000001 -0.001227 0.000004 Rot= 1.000000 0.000161 0.000000 -0.000006 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334626922 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000041458 0.001208396 -0.000006863 2 6 -0.000063554 -0.002245883 -0.000008908 3 8 0.000020974 0.001973124 0.000057257 4 6 -0.000000596 -0.000936366 -0.000042689 5 6 0.000001086 -0.000000141 0.000000221 6 6 -0.000000401 -0.000000236 -0.000001024 7 6 0.000000938 0.000000122 0.000001061 8 6 -0.000000241 0.000002130 0.000000133 9 1 -0.000000252 -0.000000355 0.000000645 10 1 0.000000277 -0.000000463 0.000000621 11 1 0.000000172 -0.000000820 0.000000284 12 1 0.000000343 0.000000430 -0.000000294 13 1 -0.000000714 0.000000521 0.000000960 14 1 0.000000594 -0.000000176 0.000000119 15 1 -0.000000299 -0.000000231 -0.000000707 16 1 -0.000000134 -0.000000024 0.000000121 17 1 -0.000000022 0.000000003 0.000000008 18 1 0.000000240 0.000000001 -0.000000238 19 1 0.000000062 -0.000000063 -0.000000334 20 1 0.000000072 0.000000030 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245883 RMS 0.000433698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430379 RMS 0.000190298 Search for a local minimum. Step number 10 out of a maximum of 101 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 8 9 10 DE= -8.01D-09 DEPred=-7.59D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 -1 0 Eigenvalues --- 0.00023 0.00208 0.00237 0.00238 0.00254 Eigenvalues --- 0.03398 0.03484 0.04104 0.04259 0.04742 Eigenvalues --- 0.05389 0.05408 0.05720 0.06007 0.06470 Eigenvalues --- 0.07151 0.08142 0.08316 0.11274 0.12198 Eigenvalues --- 0.12447 0.13421 0.15233 0.15893 0.16002 Eigenvalues --- 0.16003 0.16220 0.16440 0.20848 0.21909 Eigenvalues --- 0.22194 0.23614 0.25410 0.26606 0.27414 Eigenvalues --- 0.28545 0.28951 0.30600 0.34348 0.34664 Eigenvalues --- 0.34765 0.34791 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34840 0.34891 0.35245 Eigenvalues --- 0.37659 0.40252 0.876961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.38332434D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.02791 -0.03237 0.00446 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28959 -0.00000 -0.00000 -0.00000 -0.00000 2.28958 R2 2.55657 0.00000 -0.00000 0.00001 0.00001 2.55658 R3 2.85677 0.00000 -0.00000 0.00000 0.00000 2.85678 R4 2.73145 0.00000 -0.00000 0.00000 0.00000 2.73145 R5 2.87388 0.00000 -0.00000 0.00001 0.00001 2.87388 R6 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 R7 2.07044 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 R8 2.89503 0.00000 -0.00000 0.00000 0.00000 2.89504 R9 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07253 R12 2.90003 0.00000 -0.00000 0.00000 0.00000 2.90003 R13 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 R14 2.07681 -0.00000 -0.00000 -0.00000 -0.00000 2.07681 R15 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R16 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07507 R17 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R18 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 R19 2.06986 -0.00000 -0.00000 -0.00000 -0.00000 2.06985 A1 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15839 A2 2.19079 0.00001 0.00000 0.00000 0.00000 2.19080 A3 1.93398 0.00000 -0.00000 -0.00000 -0.00000 1.93397 A4 2.02292 0.00000 -0.00000 0.00000 0.00000 2.02292 A5 1.88099 0.00000 -0.00000 0.00000 0.00000 1.88100 A6 1.90007 0.00000 -0.00000 0.00000 0.00000 1.90008 A7 1.90147 -0.00000 0.00000 -0.00001 -0.00001 1.90146 A8 1.95329 -0.00000 -0.00000 -0.00000 -0.00000 1.95329 A9 1.95250 0.00000 0.00000 -0.00000 0.00000 1.95250 A10 1.87459 0.00000 0.00000 0.00000 0.00000 1.87460 A11 1.94201 0.00000 -0.00000 0.00000 0.00000 1.94201 A12 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A13 1.94039 -0.00000 0.00000 -0.00000 -0.00000 1.94039 A14 1.88030 -0.00000 -0.00000 -0.00000 -0.00000 1.88030 A15 1.88030 -0.00000 -0.00000 0.00000 -0.00000 1.88030 A16 1.87752 0.00000 -0.00000 0.00000 0.00000 1.87752 A17 1.96869 0.00000 -0.00000 0.00000 0.00000 1.96869 A18 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A19 1.91015 -0.00000 -0.00000 -0.00000 -0.00000 1.91015 A20 1.90969 -0.00000 -0.00000 -0.00000 -0.00000 1.90969 A21 1.90959 -0.00000 0.00000 0.00000 0.00000 1.90959 A22 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A23 1.95946 0.00000 0.00000 0.00000 0.00000 1.95946 A24 1.90229 0.00000 0.00000 0.00000 0.00000 1.90229 A25 1.90266 -0.00000 -0.00000 -0.00001 -0.00001 1.90265 A26 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91814 A27 1.91833 0.00000 0.00000 0.00000 0.00000 1.91833 A28 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A29 1.91021 0.00000 0.00000 0.00000 0.00000 1.91022 A30 1.92513 -0.00000 -0.00000 -0.00000 -0.00001 1.92513 A31 1.91982 0.00000 0.00000 0.00000 0.00000 1.91983 A32 1.92065 -0.00000 -0.00000 -0.00000 -0.00000 1.92065 A33 1.91474 0.00000 0.00000 0.00000 0.00001 1.91474 A34 1.87304 -0.00000 0.00000 -0.00000 -0.00000 1.87303 D1 0.06283 -0.00143 0.00000 0.00000 0.00000 0.06283 D2 -3.08536 -0.00087 -0.00000 -0.00000 -0.00000 -3.08536 D3 0.05962 0.00029 -0.00003 0.00000 -0.00002 0.05959 D4 2.17516 0.00028 -0.00003 0.00000 -0.00003 2.17513 D5 -2.04525 0.00028 -0.00003 -0.00000 -0.00004 -2.04529 D6 -3.07523 -0.00028 -0.00003 0.00000 -0.00002 -3.07525 D7 -0.95968 -0.00028 -0.00003 0.00000 -0.00003 -0.95972 D8 1.10309 -0.00029 -0.00003 -0.00000 -0.00004 1.10306 D9 3.11528 0.00000 0.00002 0.00000 0.00002 3.11530 D10 0.99327 -0.00000 0.00002 -0.00000 0.00002 0.99328 D11 -1.04602 0.00000 0.00002 -0.00000 0.00002 -1.04601 D12 3.14106 -0.00000 0.00000 -0.00001 -0.00000 3.14106 D13 1.01171 -0.00000 0.00000 -0.00001 -0.00001 1.01170 D14 -1.01228 -0.00000 0.00000 -0.00001 -0.00001 -1.01229 D15 -1.05353 0.00000 0.00000 -0.00000 0.00000 -1.05352 D16 3.10031 0.00000 0.00000 -0.00000 0.00000 3.10031 D17 1.07632 0.00000 0.00000 -0.00000 -0.00000 1.07632 D18 1.05122 0.00000 0.00000 0.00000 0.00000 1.05122 D19 -1.07814 0.00000 0.00000 -0.00000 0.00000 -1.07813 D20 -3.10213 0.00000 0.00000 -0.00000 0.00000 -3.10212 D21 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D22 -1.01125 -0.00000 0.00000 0.00000 0.00000 -1.01124 D23 1.01142 -0.00000 0.00000 0.00000 0.00000 1.01142 D24 -1.04561 0.00000 0.00000 0.00000 0.00001 -1.04560 D25 1.08469 0.00000 0.00000 0.00000 0.00000 1.08470 D26 3.10736 0.00000 0.00000 0.00000 0.00001 3.10736 D27 1.04573 0.00000 0.00000 0.00000 0.00000 1.04573 D28 -3.10716 -0.00000 0.00000 0.00000 0.00000 -3.10715 D29 -1.08449 -0.00000 0.00000 0.00000 0.00000 -1.08449 D30 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14133 D31 -1.02103 0.00000 0.00000 0.00001 0.00001 -1.02103 D32 1.02095 0.00000 0.00000 0.00001 0.00001 1.02096 D33 1.01133 -0.00000 0.00000 0.00000 0.00001 1.01134 D34 3.13163 0.00000 0.00000 0.00001 0.00001 3.13164 D35 -1.10957 0.00000 0.00000 0.00001 0.00001 -1.10956 D36 -1.01080 -0.00000 0.00000 0.00000 0.00000 -1.01080 D37 1.10950 0.00000 0.00000 0.00001 0.00001 1.10951 D38 -3.13170 0.00000 0.00000 0.00001 0.00001 -3.13169 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.843935D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4454 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0957 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0947 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0953 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6671 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5231 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8087 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9047 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.773 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.8663 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.9461 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.9151 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.87 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4063 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2687 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1787 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.176 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7331 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7333 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5739 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7978 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4397 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4438 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4174 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4116 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1102 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2685 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9931 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0142 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9016 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9123 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5815 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.4471 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.302 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.9978 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.0452 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.7064 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.317 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 3.6 -DE/DX = -0.0014 ! ! D2 D(8,2,3,4) -176.7782 -DE/DX = -0.0009 ! ! D3 D(1,2,8,9) 3.4158 -DE/DX = 0.0003 ! ! D4 D(1,2,8,10) 124.6274 -DE/DX = 0.0003 ! ! D5 D(1,2,8,11) -117.1842 -DE/DX = 0.0003 ! ! D6 D(3,2,8,9) -176.1974 -DE/DX = -0.0003 ! ! D7 D(3,2,8,10) -54.9858 -DE/DX = -0.0003 ! ! D8 D(3,2,8,11) 63.2026 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) 178.4924 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 56.9099 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.9327 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9695 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9667 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9993 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.3626 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.6346 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.6686 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2302 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.7726 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7387 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9973 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9401 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9501 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9088 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1483 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0386 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9159 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0269 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1367 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9853 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.501 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4959 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.945 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4293 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5738 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9146 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5698 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01365202 RMS(Int)= 0.00405688 Iteration 2 RMS(Cart)= 0.00016104 RMS(Int)= 0.00405535 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405535 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405535 Iteration 1 RMS(Cart)= 0.00517513 RMS(Int)= 0.00153697 Iteration 2 RMS(Cart)= 0.00196152 RMS(Int)= 0.00170823 Iteration 3 RMS(Cart)= 0.00074328 RMS(Int)= 0.00184911 Iteration 4 RMS(Cart)= 0.00028163 RMS(Int)= 0.00191071 Iteration 5 RMS(Cart)= 0.00010671 RMS(Int)= 0.00193508 Iteration 6 RMS(Cart)= 0.00004043 RMS(Int)= 0.00194446 Iteration 7 RMS(Cart)= 0.00001532 RMS(Int)= 0.00194803 Iteration 8 RMS(Cart)= 0.00000580 RMS(Int)= 0.00194939 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00194990 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00195010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125694 -0.088439 -0.011246 2 6 0 0.135735 -0.034289 1.199151 3 8 0 1.265417 -0.070739 1.942645 4 6 0 2.508041 -0.017732 1.206206 5 6 0 6.178916 0.006895 2.543829 6 6 0 5.022955 0.020906 1.538570 7 6 0 3.646287 -0.031851 2.214678 8 6 0 -1.087561 0.037626 2.084478 9 1 0 -1.985503 -0.014984 1.467957 10 1 0 -1.081060 -0.783228 2.808734 11 1 0 -1.084103 0.973958 2.652858 12 1 0 2.517319 0.889418 0.591722 13 1 0 2.555070 -0.875089 0.525659 14 1 0 3.566813 -0.937431 2.830639 15 1 0 3.531260 0.821631 2.895956 16 1 0 5.090119 0.924456 0.916498 17 1 0 5.125316 -0.830701 0.851464 18 1 0 7.148512 0.045313 2.035083 19 1 0 6.123777 0.866240 3.223059 20 1 0 6.159382 -0.901957 3.157394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211648 0.000000 3 O 2.262072 1.352884 0.000000 4 C 2.676334 2.372375 1.445430 0.000000 5 C 6.571072 6.191114 4.950750 3.907066 0.000000 6 C 5.137805 4.899303 3.780314 2.537075 1.531988 7 C 4.165634 3.654487 2.396676 1.520795 2.554223 8 C 2.424858 1.511763 2.359737 3.701726 7.281046 9 H 2.578874 2.138289 3.285866 4.501162 8.235030 10 H 3.145039 2.152268 2.600712 4.004464 7.307649 11 H 3.112836 2.148914 2.667590 3.997468 7.327929 12 H 2.653232 2.625671 2.077054 1.095718 4.242270 13 H 2.609396 2.648343 2.077988 1.095635 4.240656 14 H 4.542950 3.905089 2.614596 2.146073 2.792328 15 H 4.569237 3.891187 2.615181 2.146337 2.792467 16 H 5.150939 5.054207 4.083104 2.763833 2.162314 17 H 5.127517 5.064689 4.082529 2.763491 2.162346 18 H 7.316099 7.062872 5.884966 4.714337 1.095634 19 H 6.881070 6.384654 5.110876 4.233514 1.096753 20 H 6.863488 6.393112 5.110521 4.233353 1.096748 6 7 8 9 10 6 C 0.000000 7 C 1.534640 0.000000 8 C 6.134875 4.736147 0.000000 9 H 7.008905 5.681103 1.090489 0.000000 10 H 6.286410 4.823410 1.094710 1.790502 0.000000 11 H 6.280613 4.855949 1.095347 1.787321 1.764088 12 H 2.815856 2.181121 3.993623 4.675589 4.545461 13 H 2.814116 2.180502 4.065922 4.716408 4.294452 14 H 2.169840 1.098089 4.813594 5.791029 4.650482 15 H 2.169980 1.098091 4.754647 5.759668 4.884330 16 H 1.099039 2.164358 6.349360 7.158986 6.676840 17 H 1.099012 2.164264 6.393289 7.183954 6.507862 18 H 2.182914 3.507676 8.236224 9.151802 8.307278 19 H 2.182636 2.821587 7.347540 8.343701 7.402843 20 H 2.182598 2.821603 7.385942 8.365409 7.249804 11 12 13 14 15 11 H 0.000000 12 H 4.150382 0.000000 13 H 4.602992 1.766146 0.000000 14 H 5.031504 3.074340 2.518024 0.000000 15 H 4.624271 2.518366 3.074104 1.760633 0.000000 16 H 6.413924 2.593455 3.133303 3.074251 2.521680 17 H 6.712578 3.134951 2.591193 2.521400 3.074274 18 H 8.307826 4.923794 4.921911 3.798324 3.798458 19 H 7.231201 4.464415 4.800402 3.153615 2.613451 20 H 7.499446 4.801699 4.462938 2.613320 3.153748 16 17 18 19 20 16 H 0.000000 17 H 1.756714 0.000000 18 H 2.502220 2.502334 0.000000 19 H 2.528252 3.082369 1.770675 0.000000 20 H 3.082323 2.528178 1.770672 1.769774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9811612 0.7068315 0.6551192 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3203084876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000730 -0.058618 -0.000013 Rot= 0.999982 0.005908 -0.000013 -0.000566 Ang= 0.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334395981 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000268121 0.003084558 -0.000006979 2 6 -0.000552249 -0.006284677 0.000050303 3 8 0.000180761 0.004426221 0.000092495 4 6 0.000056452 -0.002193862 -0.000126867 5 6 0.000002986 0.000007740 0.000003772 6 6 0.000003262 -0.000025937 -0.000002615 7 6 0.000017805 0.000111287 -0.000018563 8 6 0.000001445 0.000717792 -0.000034307 9 1 -0.000002209 -0.000002300 0.000004021 10 1 0.000122241 -0.000005452 -0.000071148 11 1 -0.000110336 -0.000019032 0.000083834 12 1 -0.000054099 0.000099976 -0.000003058 13 1 0.000083109 0.000073076 0.000044554 14 1 -0.000026824 0.000002697 -0.000034256 15 1 0.000013616 -0.000009096 0.000016722 16 1 0.000007956 0.000004093 -0.000000555 17 1 -0.000009283 0.000012064 0.000008969 18 1 -0.000003401 -0.000000859 0.000002387 19 1 0.000002008 -0.000004502 -0.000001312 20 1 -0.000001359 0.000006210 -0.000007399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284677 RMS 0.001113972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130349 RMS 0.000429869 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00023 0.00208 0.00237 0.00238 0.00254 Eigenvalues --- 0.03398 0.03484 0.04104 0.04263 0.04742 Eigenvalues --- 0.05389 0.05408 0.05720 0.06007 0.06470 Eigenvalues --- 0.07151 0.08142 0.08315 0.11274 0.12198 Eigenvalues --- 0.12447 0.13421 0.15233 0.15893 0.16002 Eigenvalues --- 0.16003 0.16220 0.16440 0.20847 0.21909 Eigenvalues --- 0.22194 0.23611 0.25408 0.26603 0.27414 Eigenvalues --- 0.28545 0.28951 0.30598 0.34348 0.34664 Eigenvalues --- 0.34765 0.34791 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34840 0.34891 0.35244 Eigenvalues --- 0.37658 0.40252 0.876961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.69481139D-05 EMin= 2.26905105D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01516666 RMS(Int)= 0.00016736 Iteration 2 RMS(Cart)= 0.00028898 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000814 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28968 -0.00013 0.00000 -0.00017 -0.00017 2.28951 R2 2.55658 0.00015 0.00000 0.00052 0.00052 2.55710 R3 2.85682 0.00001 0.00000 -0.00005 -0.00005 2.85677 R4 2.73147 0.00007 0.00000 0.00015 0.00015 2.73162 R5 2.87389 -0.00002 0.00000 0.00001 0.00001 2.87390 R6 2.07061 0.00008 0.00000 0.00002 0.00002 2.07063 R7 2.07045 -0.00008 0.00000 -0.00003 -0.00003 2.07042 R8 2.89504 -0.00000 0.00000 0.00002 0.00002 2.89506 R9 2.07045 -0.00000 0.00000 -0.00001 -0.00001 2.07044 R10 2.07256 -0.00000 0.00000 -0.00001 -0.00001 2.07255 R11 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R12 2.90005 -0.00000 0.00000 -0.00004 -0.00004 2.90001 R13 2.07688 0.00000 0.00000 0.00001 0.00001 2.07689 R14 2.07683 -0.00002 0.00000 -0.00004 -0.00004 2.07680 R15 2.07509 -0.00002 0.00000 -0.00004 -0.00004 2.07505 R16 2.07509 0.00000 0.00000 -0.00001 -0.00001 2.07508 R17 2.06073 -0.00000 0.00000 0.00002 0.00002 2.06075 R18 2.06870 -0.00004 0.00000 -0.00051 -0.00051 2.06819 R19 2.06991 0.00003 0.00000 0.00045 0.00045 2.07036 A1 2.15881 -0.00015 0.00000 -0.00036 -0.00040 2.15841 A2 2.19007 0.00014 0.00000 0.00051 0.00046 2.19053 A3 1.93385 0.00006 0.00000 0.00035 0.00031 1.93415 A4 2.02291 0.00008 0.00000 0.00019 0.00019 2.02310 A5 1.88099 0.00003 0.00000 0.00002 0.00002 1.88101 A6 1.90008 -0.00007 0.00000 -0.00069 -0.00069 1.89939 A7 1.90146 0.00008 0.00000 0.00079 0.00079 1.90226 A8 1.95328 -0.00002 0.00000 0.00020 0.00020 1.95349 A9 1.95250 -0.00003 0.00000 -0.00048 -0.00048 1.95202 A10 1.87460 0.00002 0.00000 0.00016 0.00016 1.87476 A11 1.94200 0.00000 0.00000 0.00001 0.00001 1.94201 A12 1.94043 0.00000 0.00000 0.00002 0.00002 1.94045 A13 1.94039 -0.00001 0.00000 -0.00003 -0.00003 1.94035 A14 1.88030 -0.00000 0.00000 0.00000 0.00000 1.88030 A15 1.88030 0.00000 0.00000 0.00000 0.00000 1.88031 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.96869 0.00000 0.00000 0.00001 0.00001 1.96869 A18 1.91008 -0.00001 0.00000 -0.00005 -0.00005 1.91003 A19 1.91015 0.00001 0.00000 0.00002 0.00002 1.91017 A20 1.90970 0.00001 0.00000 0.00006 0.00006 1.90975 A21 1.90960 -0.00001 0.00000 -0.00004 -0.00004 1.90955 A22 1.85197 0.00000 0.00000 0.00001 0.00001 1.85199 A23 1.95945 0.00002 0.00000 0.00009 0.00009 1.95954 A24 1.90229 -0.00004 0.00000 -0.00029 -0.00029 1.90200 A25 1.90265 0.00002 0.00000 0.00012 0.00012 1.90277 A26 1.91814 0.00001 0.00000 -0.00004 -0.00004 1.91810 A27 1.91833 -0.00001 0.00000 0.00012 0.00012 1.91845 A28 1.86020 0.00000 0.00000 0.00001 0.00001 1.86021 A29 1.91020 0.00001 0.00000 0.00009 0.00009 1.91029 A30 1.92514 -0.00025 0.00000 0.00198 0.00198 1.92712 A31 1.91983 0.00025 0.00000 -0.00209 -0.00209 1.91775 A32 1.92064 0.00006 0.00000 0.00231 0.00231 1.92295 A33 1.91475 -0.00006 0.00000 -0.00234 -0.00234 1.91241 A34 1.87303 -0.00001 0.00000 0.00001 0.00001 1.87304 D1 0.12566 -0.00313 0.00000 0.00000 0.00000 0.12566 D2 -3.04702 -0.00136 0.00000 0.01673 0.01673 -3.03029 D3 0.04709 0.00095 0.00000 0.05809 0.05809 0.10517 D4 2.16261 0.00088 0.00000 0.06228 0.06228 2.22489 D5 -2.05779 0.00087 0.00000 0.06221 0.06221 -1.99557 D6 -3.06274 -0.00085 0.00000 0.04101 0.04101 -3.02174 D7 -0.94722 -0.00092 0.00000 0.04520 0.04520 -0.90202 D8 1.11557 -0.00093 0.00000 0.04513 0.04513 1.16070 D9 3.11530 -0.00008 0.00000 -0.02418 -0.02418 3.09112 D10 0.99328 -0.00003 0.00000 -0.02403 -0.02403 0.96926 D11 -1.04601 -0.00006 0.00000 -0.02428 -0.02428 -1.07029 D12 3.14106 0.00006 0.00000 -0.00035 -0.00035 3.14070 D13 1.01170 0.00006 0.00000 -0.00015 -0.00015 1.01155 D14 -1.01229 0.00007 0.00000 -0.00007 -0.00007 -1.01235 D15 -1.05352 -0.00003 0.00000 -0.00107 -0.00107 -1.05460 D16 3.10031 -0.00003 0.00000 -0.00087 -0.00087 3.09944 D17 1.07632 -0.00002 0.00000 -0.00079 -0.00079 1.07553 D18 1.05122 -0.00003 0.00000 -0.00106 -0.00106 1.05016 D19 -1.07813 -0.00003 0.00000 -0.00085 -0.00085 -1.07899 D20 -3.10212 -0.00003 0.00000 -0.00077 -0.00077 -3.10289 D21 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D22 -1.01124 0.00000 0.00000 0.00003 0.00003 -1.01121 D23 1.01143 0.00000 0.00000 0.00003 0.00003 1.01145 D24 -1.04560 -0.00000 0.00000 0.00001 0.00001 -1.04559 D25 1.08470 0.00000 0.00000 0.00005 0.00005 1.08475 D26 3.10736 0.00000 0.00000 0.00005 0.00005 3.10741 D27 1.04573 -0.00000 0.00000 0.00000 0.00000 1.04574 D28 -3.10715 0.00000 0.00000 0.00004 0.00004 -3.10711 D29 -1.08449 0.00000 0.00000 0.00004 0.00004 -1.08445 D30 -3.14133 0.00002 0.00000 0.00017 0.00017 -3.14116 D31 -1.02103 -0.00001 0.00000 -0.00017 -0.00017 -1.02120 D32 1.02096 -0.00001 0.00000 -0.00012 -0.00012 1.02084 D33 1.01134 0.00002 0.00000 0.00019 0.00019 1.01153 D34 3.13164 -0.00001 0.00000 -0.00015 -0.00015 3.13149 D35 -1.10956 -0.00001 0.00000 -0.00010 -0.00010 -1.10965 D36 -1.01080 0.00002 0.00000 0.00017 0.00017 -1.01063 D37 1.10951 -0.00001 0.00000 -0.00017 -0.00017 1.10933 D38 -3.13169 -0.00001 0.00000 -0.00012 -0.00012 -3.13181 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.056350 0.001800 NO RMS Displacement 0.015178 0.001200 NO Predicted change in Energy=-1.373882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.124843 -0.058620 -0.012805 2 6 0 0.135311 -0.035607 1.198489 3 8 0 1.265408 -0.096988 1.940208 4 6 0 2.508111 -0.031503 1.204751 5 6 0 6.177971 0.011960 2.544826 6 6 0 5.022559 0.022922 1.538883 7 6 0 3.645877 -0.042464 2.213811 8 6 0 -1.086092 0.043462 2.085775 9 1 0 -1.985289 -0.031033 1.473333 10 1 0 -1.069297 -0.758092 2.830777 11 1 0 -1.090352 0.994374 2.629888 12 1 0 2.510648 0.878966 0.595109 13 1 0 2.562462 -0.884918 0.519835 14 1 0 3.572174 -0.951600 2.825200 15 1 0 3.524537 0.806819 2.899222 16 1 0 5.084019 0.929885 0.921200 17 1 0 5.131110 -0.824657 0.847788 18 1 0 7.147597 0.059421 2.036914 19 1 0 6.116560 0.867618 3.228149 20 1 0 6.164225 -0.899945 3.153981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211558 0.000000 3 O 2.261995 1.353157 0.000000 4 C 2.676405 2.372812 1.445509 0.000000 5 C 6.571667 6.191012 4.950829 3.907117 0.000000 6 C 5.138289 4.899438 3.780426 2.537135 1.531998 7 C 4.166024 3.654449 2.396760 1.520800 2.554219 8 C 2.425041 1.511739 2.360184 3.701367 7.278621 9 H 2.581090 2.138342 3.284716 4.501420 8.233393 10 H 3.162466 2.153470 2.584767 3.996216 7.293671 11 H 3.093432 2.147560 2.686324 4.004045 7.334909 12 H 2.634520 2.615863 2.076632 1.095730 4.242918 13 H 2.628395 2.659504 2.078615 1.095619 4.239915 14 H 4.553655 3.911171 2.614333 2.145848 2.792353 15 H 4.559254 3.884459 2.615384 2.146424 2.792510 16 H 5.142269 5.049631 4.083459 2.764050 2.162286 17 H 5.137134 5.069872 4.082467 2.763447 2.162356 18 H 7.316718 7.062871 5.885063 4.714403 1.095628 19 H 6.874763 6.380492 5.111060 4.233611 1.096746 20 H 6.870989 6.396783 5.110420 4.233303 1.096735 6 7 8 9 10 6 C 0.000000 7 C 1.534620 0.000000 8 C 6.133118 4.734480 0.000000 9 H 7.008363 5.679654 1.090501 0.000000 10 H 6.276120 4.808912 1.094440 1.791735 0.000000 11 H 6.285037 4.866211 1.095587 1.786055 1.764069 12 H 2.816597 2.181277 3.982046 4.670421 4.527050 13 H 2.813309 2.180153 4.077500 4.724439 4.306532 14 H 2.169775 1.098070 4.820408 5.793132 4.645506 15 H 2.170044 1.098086 4.743659 5.752681 4.853549 16 H 1.099042 2.164385 6.341313 7.155651 6.660259 17 H 1.098993 2.164201 6.398425 7.187787 6.510125 18 H 2.182923 3.507666 8.233849 9.150706 8.295535 19 H 2.182652 2.821597 7.339104 8.338280 7.378169 20 H 2.182573 2.821573 7.389058 8.366252 7.242128 11 12 13 14 15 11 H 0.000000 12 H 4.137734 0.000000 13 H 4.618128 1.766249 0.000000 14 H 5.056096 3.074266 2.517671 0.000000 15 H 4.626544 2.518355 3.073929 1.760621 0.000000 16 H 6.406764 2.594449 3.132547 3.074228 2.521845 17 H 6.722451 3.135761 2.590200 2.521221 3.074276 18 H 8.312013 4.924607 4.921053 3.798317 3.798519 19 H 7.232811 4.464933 4.799787 3.153700 2.613518 20 H 7.516116 4.802184 4.462246 2.613330 3.153712 16 17 18 19 20 16 H 0.000000 17 H 1.756709 0.000000 18 H 2.502175 2.502366 0.000000 19 H 2.528247 3.082373 1.770666 0.000000 20 H 3.082277 2.528146 1.770661 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9711543 0.7069686 0.6552616 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3171024524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000103 0.019249 -0.000816 Rot= 0.999994 -0.003391 0.000028 -0.000052 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334409584 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000170791 0.002414235 -0.000004886 2 6 -0.000221935 -0.004479850 0.000008381 3 8 0.000048822 0.003936396 0.000195595 4 6 -0.000019616 -0.001902841 -0.000154925 5 6 -0.000004964 -0.000001321 -0.000000487 6 6 0.000008507 -0.000002939 -0.000004550 7 6 -0.000009642 0.000007644 0.000002236 8 6 0.000053358 0.000026119 0.000008012 9 1 -0.000028762 -0.000005691 0.000014001 10 1 -0.000002736 -0.000022007 -0.000024868 11 1 -0.000003770 0.000001123 -0.000027628 12 1 0.000004550 0.000017414 -0.000018357 13 1 0.000005547 0.000015351 0.000009171 14 1 0.000002355 -0.000002369 0.000003844 15 1 -0.000001381 -0.000004029 -0.000002966 16 1 -0.000000555 0.000000101 -0.000001207 17 1 -0.000000395 0.000002445 0.000000258 18 1 -0.000001270 0.000000059 -0.000000403 19 1 0.000000376 -0.000000481 -0.000000558 20 1 0.000000719 0.000000640 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479850 RMS 0.000867612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002865712 RMS 0.000381416 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-05 DEPred=-1.37D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.2426D-01 4.1290D-01 Trust test= 9.90D-01 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00204 0.00237 0.00238 0.00252 Eigenvalues --- 0.03398 0.03484 0.04104 0.04262 0.04742 Eigenvalues --- 0.05389 0.05408 0.05719 0.06006 0.06452 Eigenvalues --- 0.07154 0.08142 0.08316 0.11273 0.12198 Eigenvalues --- 0.12448 0.13420 0.15234 0.15889 0.16000 Eigenvalues --- 0.16003 0.16195 0.16463 0.20851 0.21909 Eigenvalues --- 0.22196 0.23621 0.25408 0.26609 0.27411 Eigenvalues --- 0.28545 0.28949 0.30599 0.34348 0.34665 Eigenvalues --- 0.34764 0.34794 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34814 0.34836 0.34891 0.35234 Eigenvalues --- 0.37657 0.40345 0.876651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.59056568D-08 EMin= 2.36717517D-04 Quartic linear search produced a step of 0.00373. Iteration 1 RMS(Cart)= 0.00159905 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28951 -0.00004 -0.00000 -0.00003 -0.00003 2.28948 R2 2.55710 -0.00005 0.00000 -0.00012 -0.00012 2.55698 R3 2.85677 -0.00003 -0.00000 -0.00009 -0.00009 2.85668 R4 2.73162 -0.00001 0.00000 -0.00005 -0.00005 2.73157 R5 2.87390 -0.00001 0.00000 -0.00002 -0.00002 2.87387 R6 2.07063 0.00002 0.00000 0.00005 0.00005 2.07067 R7 2.07042 -0.00002 -0.00000 -0.00002 -0.00002 2.07040 R8 2.89506 -0.00000 0.00000 -0.00002 -0.00002 2.89503 R9 2.07044 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 R10 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R11 2.07253 -0.00000 -0.00000 -0.00000 -0.00000 2.07253 R12 2.90001 0.00000 -0.00000 0.00001 0.00001 2.90002 R13 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R14 2.07680 -0.00000 -0.00000 -0.00000 -0.00000 2.07679 R15 2.07505 0.00000 -0.00000 0.00001 0.00001 2.07506 R16 2.07508 -0.00000 -0.00000 -0.00001 -0.00001 2.07507 R17 2.06075 0.00002 0.00000 0.00004 0.00004 2.06079 R18 2.06819 -0.00000 -0.00000 0.00002 0.00002 2.06821 R19 2.07036 -0.00001 0.00000 -0.00006 -0.00006 2.07030 A1 2.15841 -0.00002 -0.00000 -0.00005 -0.00005 2.15836 A2 2.19053 0.00003 0.00000 0.00004 0.00004 2.19057 A3 1.93415 0.00001 0.00000 0.00001 0.00001 1.93416 A4 2.02310 -0.00003 0.00000 -0.00009 -0.00009 2.02301 A5 1.88101 -0.00001 0.00000 -0.00001 -0.00001 1.88100 A6 1.89939 0.00001 -0.00000 0.00006 0.00005 1.89944 A7 1.90226 0.00001 0.00000 0.00003 0.00004 1.90229 A8 1.95349 -0.00000 0.00000 0.00002 0.00002 1.95351 A9 1.95202 -0.00000 -0.00000 -0.00005 -0.00005 1.95197 A10 1.87476 -0.00000 0.00000 -0.00004 -0.00004 1.87472 A11 1.94201 -0.00000 0.00000 -0.00001 -0.00001 1.94200 A12 1.94045 0.00000 0.00000 0.00001 0.00001 1.94046 A13 1.94035 0.00000 -0.00000 0.00001 0.00001 1.94036 A14 1.88030 0.00000 0.00000 -0.00000 -0.00000 1.88030 A15 1.88031 0.00000 0.00000 -0.00000 -0.00000 1.88031 A16 1.87752 -0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.96869 -0.00000 0.00000 -0.00002 -0.00002 1.96868 A18 1.91003 0.00000 -0.00000 0.00001 0.00001 1.91004 A19 1.91017 0.00000 0.00000 0.00001 0.00001 1.91018 A20 1.90975 0.00000 0.00000 0.00000 0.00000 1.90976 A21 1.90955 0.00000 -0.00000 0.00001 0.00001 1.90956 A22 1.85199 -0.00000 0.00000 -0.00002 -0.00002 1.85197 A23 1.95954 -0.00001 0.00000 -0.00002 -0.00002 1.95951 A24 1.90200 0.00000 -0.00000 0.00004 0.00003 1.90204 A25 1.90277 -0.00000 0.00000 -0.00001 -0.00001 1.90276 A26 1.91810 -0.00000 -0.00000 -0.00000 -0.00000 1.91810 A27 1.91845 0.00000 0.00000 0.00002 0.00002 1.91847 A28 1.86021 -0.00000 0.00000 -0.00002 -0.00002 1.86019 A29 1.91029 0.00004 0.00000 0.00022 0.00022 1.91050 A30 1.92712 -0.00002 0.00001 -0.00028 -0.00028 1.92684 A31 1.91775 -0.00001 -0.00001 0.00010 0.00009 1.91784 A32 1.92295 -0.00002 0.00001 -0.00031 -0.00030 1.92265 A33 1.91241 -0.00001 -0.00001 0.00004 0.00003 1.91244 A34 1.87304 0.00003 0.00000 0.00024 0.00024 1.87328 D1 0.12566 -0.00287 0.00000 0.00000 -0.00000 0.12566 D2 -3.03029 -0.00175 0.00006 -0.00025 -0.00019 -3.03048 D3 0.10517 0.00057 0.00022 -0.00235 -0.00213 0.10304 D4 2.22489 0.00056 0.00023 -0.00278 -0.00255 2.22235 D5 -1.99557 0.00057 0.00023 -0.00260 -0.00237 -1.99794 D6 -3.02174 -0.00056 0.00015 -0.00209 -0.00194 -3.02367 D7 -0.90202 -0.00058 0.00017 -0.00252 -0.00235 -0.90437 D8 1.16070 -0.00056 0.00017 -0.00234 -0.00217 1.15853 D9 3.09112 -0.00001 -0.00009 -0.00208 -0.00217 3.08895 D10 0.96926 -0.00000 -0.00009 -0.00213 -0.00222 0.96703 D11 -1.07029 -0.00001 -0.00009 -0.00213 -0.00222 -1.07251 D12 3.14070 -0.00000 -0.00000 -0.00014 -0.00014 3.14057 D13 1.01155 0.00000 -0.00000 -0.00014 -0.00014 1.01141 D14 -1.01235 0.00000 -0.00000 -0.00013 -0.00013 -1.01249 D15 -1.05460 0.00000 -0.00000 -0.00006 -0.00007 -1.05466 D16 3.09944 0.00000 -0.00000 -0.00007 -0.00007 3.09937 D17 1.07553 0.00000 -0.00000 -0.00006 -0.00006 1.07547 D18 1.05016 -0.00000 -0.00000 -0.00014 -0.00014 1.05002 D19 -1.07899 -0.00000 -0.00000 -0.00014 -0.00014 -1.07913 D20 -3.10289 -0.00000 -0.00000 -0.00014 -0.00014 -3.10303 D21 -3.14155 0.00000 -0.00000 0.00001 0.00001 -3.14154 D22 -1.01121 -0.00000 0.00000 0.00001 0.00001 -1.01120 D23 1.01145 0.00000 0.00000 0.00000 0.00000 1.01146 D24 -1.04559 -0.00000 0.00000 -0.00000 -0.00000 -1.04559 D25 1.08475 -0.00000 0.00000 0.00000 0.00000 1.08475 D26 3.10741 -0.00000 0.00000 -0.00001 -0.00001 3.10741 D27 1.04574 0.00000 0.00000 0.00001 0.00001 1.04575 D28 -3.10711 -0.00000 0.00000 0.00001 0.00001 -3.10710 D29 -1.08445 0.00000 0.00000 0.00000 0.00000 -1.08444 D30 -3.14116 -0.00000 0.00000 0.00001 0.00001 -3.14115 D31 -1.02120 0.00000 -0.00000 0.00004 0.00004 -1.02116 D32 1.02084 0.00000 -0.00000 0.00003 0.00003 1.02087 D33 1.01153 -0.00000 0.00000 0.00000 0.00000 1.01153 D34 3.13149 0.00000 -0.00000 0.00003 0.00003 3.13152 D35 -1.10965 0.00000 -0.00000 0.00002 0.00002 -1.10963 D36 -1.01063 -0.00000 0.00000 0.00002 0.00002 -1.01061 D37 1.10933 0.00000 -0.00000 0.00004 0.00004 1.10938 D38 -3.13181 0.00000 -0.00000 0.00003 0.00003 -3.13178 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006985 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-4.457640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125021 -0.056399 -0.012803 2 6 0 0.135422 -0.034923 1.198503 3 8 0 1.265403 -0.098109 1.940134 4 6 0 2.508086 -0.032642 1.204690 5 6 0 6.177848 0.012677 2.544844 6 6 0 5.022483 0.022654 1.538857 7 6 0 3.645798 -0.042603 2.213800 8 6 0 -1.085921 0.043691 2.085827 9 1 0 -1.985319 -0.027337 1.473224 10 1 0 -1.070622 -0.760475 2.828059 11 1 0 -1.088507 0.992825 2.632985 12 1 0 2.510360 0.877439 0.594425 13 1 0 2.562809 -0.886456 0.520322 14 1 0 3.572325 -0.951319 2.825853 15 1 0 3.524202 0.807130 2.898599 16 1 0 5.083733 0.929198 0.920535 17 1 0 5.131264 -0.825371 0.848349 18 1 0 7.147475 0.060032 2.036928 19 1 0 6.116206 0.868793 3.227572 20 1 0 6.164320 -0.898806 3.154633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211541 0.000000 3 O 2.261896 1.353095 0.000000 4 C 2.676163 2.372673 1.445485 0.000000 5 C 6.571381 6.190785 4.950765 3.907074 0.000000 6 C 5.137998 4.899236 3.780378 2.537108 1.531986 7 C 4.165792 3.654261 2.396718 1.520787 2.554198 8 C 2.425005 1.511689 2.360097 3.701232 7.278325 9 H 2.581212 2.138474 3.284845 4.501424 8.233302 10 H 3.161611 2.153235 2.585373 3.996526 7.295088 11 H 3.094141 2.147558 2.685343 4.003384 7.332692 12 H 2.632607 2.614889 2.076667 1.095754 4.242926 13 H 2.629834 2.660309 2.078610 1.095606 4.239769 14 H 4.554421 3.911566 2.614260 2.145866 2.792312 15 H 4.558110 3.883710 2.615394 2.146401 2.792515 16 H 5.141142 5.049017 4.083453 2.764026 2.162286 17 H 5.137642 5.070094 4.082376 2.763415 2.162351 18 H 7.316407 7.062638 5.884994 4.714355 1.095626 19 H 6.873885 6.379937 5.111036 4.233576 1.096746 20 H 6.871348 6.396901 5.110334 4.233269 1.096735 6 7 8 9 10 6 C 0.000000 7 C 1.534623 0.000000 8 C 6.132880 4.734236 0.000000 9 H 7.008287 5.679627 1.090524 0.000000 10 H 6.277042 4.810122 1.094451 1.791574 0.000000 11 H 6.283513 4.864305 1.095556 1.786070 1.764209 12 H 2.816624 2.181301 3.981540 4.669265 4.527176 13 H 2.813164 2.180097 4.077893 4.725629 4.306198 14 H 2.169779 1.098076 4.820471 5.794027 4.646868 15 H 2.170057 1.098081 4.743066 5.751769 4.855386 16 H 1.099043 2.164392 6.340872 7.154853 6.661061 17 H 1.098991 2.164207 6.398439 7.188399 6.510519 18 H 2.182903 3.507643 8.233558 9.150591 8.296761 19 H 2.182645 2.821576 7.338598 8.337595 7.380015 20 H 2.182570 2.821560 7.388954 8.366791 7.243630 11 12 13 14 15 11 H 0.000000 12 H 4.137739 0.000000 13 H 4.618132 1.766230 0.000000 14 H 5.053735 3.074312 2.517698 0.000000 15 H 4.624079 2.518340 3.073876 1.760611 0.000000 16 H 6.405706 2.594470 3.132384 3.074238 2.521860 17 H 6.721332 3.135790 2.590038 2.521245 3.074286 18 H 8.310041 4.924612 4.920884 3.798280 3.798519 19 H 7.230270 4.464937 4.799660 3.153651 2.613525 20 H 7.513579 4.802201 4.462132 2.613291 3.153727 16 17 18 19 20 16 H 0.000000 17 H 1.756697 0.000000 18 H 2.502162 2.502352 0.000000 19 H 2.528255 3.082370 1.770662 0.000000 20 H 3.082282 2.528150 1.770658 1.769757 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9707957 0.7070248 0.6553120 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3259181215 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000043 0.001587 -0.000016 Rot= 1.000000 -0.000206 0.000002 0.000009 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334409628 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000164980 0.002414228 -0.000045243 2 6 -0.000256579 -0.004483224 -0.000016029 3 8 0.000078943 0.003937902 0.000220983 4 6 -0.000000453 -0.001869109 -0.000159590 5 6 0.000001420 -0.000000371 -0.000000043 6 6 0.000003297 -0.000000473 -0.000002226 7 6 -0.000001660 0.000000416 0.000001883 8 6 0.000012144 0.000004026 0.000006384 9 1 -0.000002285 -0.000001079 0.000002146 10 1 -0.000002409 -0.000003208 -0.000001490 11 1 -0.000002339 -0.000000625 -0.000003655 12 1 0.000003494 0.000000353 -0.000003267 13 1 -0.000000516 0.000002566 0.000001168 14 1 0.000002409 -0.000000754 0.000000693 15 1 -0.000000063 -0.000000756 -0.000001988 16 1 -0.000000785 0.000000276 0.000000754 17 1 -0.000000585 -0.000000115 0.000000630 18 1 0.000001109 0.000000051 0.000000091 19 1 -0.000000073 -0.000000059 -0.000000492 20 1 -0.000000049 -0.000000043 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483224 RMS 0.000867032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863904 RMS 0.000381005 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.46D-08 DEPred=-4.46D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.76D-03 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00025 0.00201 0.00237 0.00237 0.00250 Eigenvalues --- 0.03398 0.03483 0.04107 0.04258 0.04742 Eigenvalues --- 0.05389 0.05409 0.05674 0.06017 0.06402 Eigenvalues --- 0.06972 0.08145 0.08314 0.11274 0.12197 Eigenvalues --- 0.12431 0.13404 0.14951 0.15697 0.15975 Eigenvalues --- 0.16003 0.16174 0.16443 0.20874 0.21933 Eigenvalues --- 0.22297 0.23770 0.25474 0.26548 0.27418 Eigenvalues --- 0.28520 0.28990 0.30920 0.34348 0.34600 Eigenvalues --- 0.34756 0.34779 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34819 0.34855 0.34904 0.35028 Eigenvalues --- 0.37696 0.41250 0.880621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.48148610D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70983 0.29017 Iteration 1 RMS(Cart)= 0.00031999 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28948 0.00000 0.00001 -0.00001 -0.00000 2.28948 R2 2.55698 0.00001 0.00003 -0.00002 0.00002 2.55699 R3 2.85668 -0.00000 0.00003 -0.00004 -0.00001 2.85667 R4 2.73157 0.00000 0.00001 -0.00001 0.00001 2.73158 R5 2.87387 0.00000 0.00001 0.00001 0.00001 2.87388 R6 2.07067 0.00000 -0.00001 0.00002 0.00001 2.07068 R7 2.07040 -0.00000 0.00001 -0.00002 -0.00001 2.07039 R8 2.89503 0.00000 0.00001 0.00000 0.00001 2.89504 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07253 R12 2.90002 0.00000 -0.00000 0.00002 0.00002 2.90003 R13 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 R14 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 R15 2.07506 0.00000 -0.00000 0.00001 0.00000 2.07506 R16 2.07507 -0.00000 0.00000 -0.00001 -0.00000 2.07507 R17 2.06079 0.00000 -0.00001 0.00002 0.00001 2.06080 R18 2.06821 0.00000 -0.00001 -0.00000 -0.00001 2.06821 R19 2.07030 -0.00000 0.00002 -0.00001 0.00000 2.07030 A1 2.15836 -0.00001 0.00001 -0.00001 0.00000 2.15836 A2 2.19057 0.00003 -0.00001 0.00003 0.00002 2.19059 A3 1.93416 -0.00000 -0.00000 -0.00002 -0.00003 1.93413 A4 2.02301 0.00001 0.00003 -0.00001 0.00002 2.02303 A5 1.88100 0.00000 0.00000 0.00002 0.00002 1.88102 A6 1.89944 0.00000 -0.00002 0.00005 0.00003 1.89948 A7 1.90229 -0.00000 -0.00001 -0.00000 -0.00001 1.90228 A8 1.95351 -0.00000 -0.00001 -0.00001 -0.00001 1.95350 A9 1.95197 -0.00000 0.00001 -0.00002 -0.00001 1.95196 A10 1.87472 -0.00000 0.00001 -0.00003 -0.00002 1.87469 A11 1.94200 0.00000 0.00000 0.00001 0.00001 1.94201 A12 1.94046 -0.00000 -0.00000 -0.00000 -0.00000 1.94045 A13 1.94036 -0.00000 -0.00000 -0.00000 -0.00000 1.94036 A14 1.88030 -0.00000 0.00000 -0.00000 -0.00000 1.88030 A15 1.88031 -0.00000 0.00000 -0.00000 -0.00000 1.88031 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A17 1.96868 0.00000 0.00000 0.00000 0.00001 1.96868 A18 1.91004 -0.00000 -0.00000 0.00000 0.00000 1.91004 A19 1.91018 -0.00000 -0.00000 0.00000 -0.00000 1.91018 A20 1.90976 -0.00000 -0.00000 -0.00001 -0.00001 1.90975 A21 1.90956 -0.00000 -0.00000 -0.00000 -0.00001 1.90955 A22 1.85197 0.00000 0.00001 0.00000 0.00001 1.85198 A23 1.95951 0.00000 0.00001 -0.00001 -0.00000 1.95951 A24 1.90204 0.00000 -0.00001 0.00003 0.00002 1.90206 A25 1.90276 -0.00000 0.00000 -0.00001 -0.00001 1.90275 A26 1.91810 -0.00000 0.00000 -0.00001 -0.00001 1.91808 A27 1.91847 0.00000 -0.00001 0.00000 -0.00000 1.91847 A28 1.86019 0.00000 0.00000 0.00000 0.00001 1.86020 A29 1.91050 0.00000 -0.00006 0.00007 0.00001 1.91052 A30 1.92684 0.00000 0.00008 -0.00003 0.00005 1.92689 A31 1.91784 0.00000 -0.00003 -0.00001 -0.00004 1.91780 A32 1.92265 -0.00000 0.00009 -0.00008 0.00001 1.92266 A33 1.91244 -0.00000 -0.00001 -0.00007 -0.00008 1.91236 A34 1.87328 0.00000 -0.00007 0.00012 0.00005 1.87333 D1 0.12566 -0.00286 0.00000 0.00000 -0.00000 0.12566 D2 -3.03048 -0.00175 0.00006 -0.00000 0.00005 -3.03043 D3 0.10304 0.00057 0.00062 0.00039 0.00100 0.10405 D4 2.22235 0.00057 0.00074 0.00031 0.00105 2.22340 D5 -1.99794 0.00057 0.00069 0.00043 0.00111 -1.99682 D6 -3.02367 -0.00057 0.00056 0.00039 0.00095 -3.02272 D7 -0.90437 -0.00057 0.00068 0.00031 0.00099 -0.90337 D8 1.15853 -0.00057 0.00063 0.00043 0.00106 1.15959 D9 3.08895 -0.00000 0.00063 -0.00072 -0.00009 3.08886 D10 0.96703 -0.00000 0.00065 -0.00076 -0.00011 0.96692 D11 -1.07251 0.00000 0.00064 -0.00074 -0.00010 -1.07260 D12 3.14057 -0.00000 0.00004 -0.00006 -0.00002 3.14055 D13 1.01141 -0.00000 0.00004 -0.00005 -0.00001 1.01140 D14 -1.01249 -0.00000 0.00004 -0.00007 -0.00003 -1.01251 D15 -1.05466 0.00000 0.00002 0.00001 0.00003 -1.05463 D16 3.09937 0.00000 0.00002 0.00002 0.00004 3.09941 D17 1.07547 0.00000 0.00002 0.00000 0.00002 1.07549 D18 1.05002 -0.00000 0.00004 -0.00005 -0.00001 1.05001 D19 -1.07913 -0.00000 0.00004 -0.00005 -0.00001 -1.07914 D20 -3.10303 -0.00000 0.00004 -0.00006 -0.00002 -3.10305 D21 -3.14154 0.00000 -0.00000 0.00001 0.00001 -3.14153 D22 -1.01120 -0.00000 -0.00000 0.00001 0.00001 -1.01119 D23 1.01146 0.00000 -0.00000 0.00002 0.00002 1.01147 D24 -1.04559 0.00000 0.00000 0.00001 0.00001 -1.04558 D25 1.08475 -0.00000 -0.00000 0.00001 0.00001 1.08476 D26 3.10741 0.00000 0.00000 0.00002 0.00002 3.10742 D27 1.04575 -0.00000 -0.00000 0.00001 0.00001 1.04576 D28 -3.10710 -0.00000 -0.00000 0.00001 0.00000 -3.10709 D29 -1.08444 0.00000 -0.00000 0.00002 0.00001 -1.08443 D30 -3.14115 -0.00000 -0.00000 0.00001 0.00001 -3.14114 D31 -1.02116 0.00000 -0.00001 0.00004 0.00003 -1.02114 D32 1.02087 0.00000 -0.00001 0.00003 0.00002 1.02089 D33 1.01153 -0.00000 -0.00000 0.00001 0.00001 1.01155 D34 3.13152 0.00000 -0.00001 0.00004 0.00003 3.13155 D35 -1.10963 0.00000 -0.00001 0.00003 0.00002 -1.10961 D36 -1.01061 -0.00000 -0.00001 0.00001 0.00001 -1.01060 D37 1.10938 0.00000 -0.00001 0.00004 0.00002 1.10940 D38 -3.13178 0.00000 -0.00001 0.00003 0.00002 -3.13176 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-4.515429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3531 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4455 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0958 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0945 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6649 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5102 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8191 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9101 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7731 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.8301 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.9933 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.9279 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8397 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4134 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2682 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.18 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1747 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7333 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7337 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.574 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7969 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4374 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4455 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4211 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4097 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.11 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2719 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9786 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0199 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.8988 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9203 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5813 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.4639 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.3998 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8839 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1598 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.5748 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3311 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 7.2 -DE/DX = -0.0029 ! ! D2 D(8,2,3,4) -173.6337 -DE/DX = -0.0017 ! ! D3 D(1,2,8,9) 5.9038 -DE/DX = 0.0006 ! ! D4 D(1,2,8,10) 127.3312 -DE/DX = 0.0006 ! ! D5 D(1,2,8,11) -114.4735 -DE/DX = 0.0006 ! ! D6 D(3,2,8,9) -173.2437 -DE/DX = -0.0006 ! ! D7 D(3,2,8,10) -51.8163 -DE/DX = -0.0006 ! ! D8 D(3,2,8,11) 66.379 -DE/DX = -0.0006 ! ! D9 D(2,3,4,7) 176.9838 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 55.407 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -61.4502 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9412 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9497 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0113 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.4278 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5808 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.6198 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.1617 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.8297 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7907 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9971 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9375 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9521 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9079 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1516 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0413 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9169 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0235 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1339 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9746 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5084 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4914 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9566 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4229 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5774 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9037 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5625 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01366146 RMS(Int)= 0.00405645 Iteration 2 RMS(Cart)= 0.00016100 RMS(Int)= 0.00405491 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405491 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405491 Iteration 1 RMS(Cart)= 0.00517800 RMS(Int)= 0.00153639 Iteration 2 RMS(Cart)= 0.00196210 RMS(Int)= 0.00170756 Iteration 3 RMS(Cart)= 0.00074325 RMS(Int)= 0.00184832 Iteration 4 RMS(Cart)= 0.00028152 RMS(Int)= 0.00190984 Iteration 5 RMS(Cart)= 0.00010663 RMS(Int)= 0.00193418 Iteration 6 RMS(Cart)= 0.00004038 RMS(Int)= 0.00194353 Iteration 7 RMS(Cart)= 0.00001530 RMS(Int)= 0.00194710 Iteration 8 RMS(Cart)= 0.00000579 RMS(Int)= 0.00194845 Iteration 9 RMS(Cart)= 0.00000219 RMS(Int)= 0.00194896 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00194916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.119324 -0.117308 -0.012203 2 6 0 0.135137 -0.051609 1.197504 3 8 0 1.265438 -0.119158 1.938278 4 6 0 2.507763 -0.034308 1.204188 5 6 0 6.177066 0.013722 2.545562 6 6 0 5.021740 0.031911 1.539636 7 6 0 3.645432 -0.052629 2.213243 8 6 0 -1.083119 0.059481 2.085628 9 1 0 -1.984723 -0.022127 1.477593 10 1 0 -1.071135 -0.724187 2.849559 11 1 0 -1.077795 1.023269 2.606581 12 1 0 2.504290 0.885127 0.608089 13 1 0 2.568034 -0.877037 0.506665 14 1 0 3.577749 -0.971186 2.811128 15 1 0 3.518329 0.785598 2.911110 16 1 0 5.077229 0.948327 0.935467 17 1 0 5.136007 -0.804591 0.836068 18 1 0 7.146419 0.075174 2.038619 19 1 0 6.109871 0.858727 3.241495 20 1 0 6.169327 -0.907197 3.141124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211593 0.000000 3 O 2.262291 1.353104 0.000000 4 C 2.681630 2.372699 1.445497 0.000000 5 C 6.576896 6.190834 4.950812 3.907092 0.000000 6 C 5.144332 4.899277 3.780415 2.537122 1.531991 7 C 4.170160 3.654298 2.396748 1.520795 2.554214 8 C 2.424463 1.511705 2.359946 3.698671 7.274882 9 H 2.579839 2.138487 3.284082 4.500815 8.231442 10 H 3.158351 2.153309 2.579935 3.998961 7.292005 11 H 3.097102 2.147571 2.691191 3.992669 7.325019 12 H 2.660395 2.614913 2.076715 1.095767 4.242927 13 H 2.615835 2.660372 2.078618 1.095611 4.239772 14 H 4.545439 3.911647 2.614307 2.145896 2.792314 15 H 4.573209 3.883729 2.615436 2.146409 2.792543 16 H 5.158922 5.049040 4.083492 2.764043 2.162298 17 H 5.134105 5.070140 4.082400 2.763424 2.162362 18 H 7.322771 7.062692 5.885046 4.714381 1.095633 19 H 6.886643 6.379973 5.111083 4.233593 1.096755 20 H 6.868037 6.396963 5.110379 4.233286 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534640 0.000000 8 C 6.129288 4.731601 0.000000 9 H 7.006946 5.678094 1.090530 0.000000 10 H 6.277794 4.806442 1.094472 1.791598 0.000000 11 H 6.271003 4.860158 1.095585 1.786053 1.764280 12 H 2.816613 2.181309 3.966650 4.661586 4.516386 13 H 2.813164 2.180102 4.086699 4.732987 4.330827 14 H 2.169794 1.098086 4.828283 5.798286 4.655599 15 H 2.170076 1.098088 4.730961 5.743777 4.831813 16 H 1.099052 2.164410 6.329519 7.148906 6.653077 17 H 1.099000 2.164226 6.401996 7.192260 6.526042 18 H 2.182915 3.507669 8.229687 9.148878 8.296071 19 H 2.182654 2.821584 7.328979 8.331249 7.363836 20 H 2.182578 2.821577 7.392328 8.368944 7.248641 11 12 13 14 15 11 H 0.000000 12 H 4.104191 0.000000 13 H 4.616587 1.766231 0.000000 14 H 5.068903 3.074344 2.517725 0.000000 15 H 4.612329 2.518350 3.073886 1.760629 0.000000 16 H 6.378288 2.594453 3.132393 3.074260 2.521867 17 H 6.714694 3.135770 2.590028 2.521267 3.074310 18 H 8.298141 4.924611 4.920894 3.798295 3.798549 19 H 7.217530 4.464945 4.799665 3.153639 2.613540 20 H 7.518857 4.802207 4.462129 2.613287 3.153768 16 17 18 19 20 16 H 0.000000 17 H 1.756717 0.000000 18 H 2.502176 2.502373 0.000000 19 H 2.528268 3.082388 1.770676 0.000000 20 H 3.082300 2.528154 1.770672 1.769773 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9612387 0.7068471 0.6553184 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2949675022 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001233 -0.058025 -0.000434 Rot= 0.999983 0.005832 -0.000015 -0.000563 Ang= 0.67 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334035177 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000513281 0.004253739 -0.000069223 2 6 -0.001022216 -0.008469563 0.000072926 3 8 0.000354040 0.006334587 0.000321817 4 6 0.000082554 -0.003088350 -0.000301408 5 6 0.000002853 0.000007093 0.000004105 6 6 0.000006881 -0.000025195 -0.000003436 7 6 0.000026477 0.000110893 -0.000030529 8 6 -0.000000074 0.000714802 -0.000062478 9 1 -0.000006554 0.000003789 0.000004227 10 1 0.000124955 -0.000008084 -0.000064652 11 1 -0.000106998 -0.000012819 0.000095129 12 1 -0.000037647 0.000108759 0.000008419 13 1 0.000089495 0.000060059 0.000046488 14 1 -0.000030821 0.000003342 -0.000036677 15 1 0.000008051 -0.000009638 0.000012708 16 1 0.000007742 0.000004418 0.000000070 17 1 -0.000008677 0.000011264 0.000009271 18 1 -0.000003776 -0.000000949 0.000002346 19 1 0.000002033 -0.000004468 -0.000001673 20 1 -0.000001600 0.000006320 -0.000007431 ------------------------------------------------------------------- Cartesian Forces: Max 0.008469563 RMS 0.001536978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532687 RMS 0.000613309 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00025 0.00201 0.00237 0.00237 0.00250 Eigenvalues --- 0.03399 0.03483 0.04107 0.04261 0.04742 Eigenvalues --- 0.05389 0.05409 0.05674 0.06018 0.06402 Eigenvalues --- 0.06972 0.08145 0.08314 0.11274 0.12197 Eigenvalues --- 0.12431 0.13404 0.14950 0.15697 0.15975 Eigenvalues --- 0.16003 0.16174 0.16442 0.20873 0.21933 Eigenvalues --- 0.22297 0.23765 0.25470 0.26544 0.27418 Eigenvalues --- 0.28520 0.28990 0.30916 0.34348 0.34599 Eigenvalues --- 0.34756 0.34779 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34819 0.34855 0.34904 0.35027 Eigenvalues --- 0.37694 0.41250 0.880611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.56939086D-05 EMin= 2.49726854D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01272710 RMS(Int)= 0.00010906 Iteration 2 RMS(Cart)= 0.00024549 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000729 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28958 -0.00017 0.00000 -0.00028 -0.00028 2.28930 R2 2.55700 0.00025 0.00000 0.00074 0.00074 2.55773 R3 2.85671 0.00003 0.00000 -0.00017 -0.00017 2.85653 R4 2.73159 0.00011 0.00000 0.00021 0.00021 2.73180 R5 2.87389 -0.00003 0.00000 0.00000 0.00000 2.87389 R6 2.07070 0.00009 0.00000 0.00014 0.00014 2.07084 R7 2.07040 -0.00007 0.00000 -0.00010 -0.00010 2.07031 R8 2.89504 -0.00000 0.00000 0.00003 0.00003 2.89507 R9 2.07045 -0.00000 0.00000 -0.00001 -0.00001 2.07044 R10 2.07257 -0.00000 0.00000 -0.00002 -0.00002 2.07255 R11 2.07255 -0.00001 0.00000 -0.00003 -0.00003 2.07252 R12 2.90005 0.00000 0.00000 0.00004 0.00004 2.90008 R13 2.07691 0.00000 0.00000 0.00001 0.00001 2.07691 R14 2.07681 -0.00002 0.00000 -0.00005 -0.00005 2.07676 R15 2.07508 -0.00002 0.00000 -0.00002 -0.00002 2.07506 R16 2.07509 -0.00000 0.00000 -0.00005 -0.00005 2.07504 R17 2.06080 0.00000 0.00000 0.00008 0.00008 2.06089 R18 2.06825 -0.00004 0.00000 -0.00035 -0.00035 2.06790 R19 2.07035 0.00003 0.00000 0.00027 0.00027 2.07063 A1 2.15893 -0.00022 0.00000 -0.00046 -0.00050 2.15842 A2 2.18959 0.00021 0.00000 0.00069 0.00065 2.19024 A3 1.93395 0.00010 0.00000 0.00037 0.00033 1.93427 A4 2.02302 0.00012 0.00000 0.00023 0.00023 2.02326 A5 1.88101 0.00004 0.00000 0.00011 0.00011 1.88112 A6 1.89948 -0.00007 0.00000 -0.00049 -0.00049 1.89899 A7 1.90228 0.00008 0.00000 0.00084 0.00084 1.90313 A8 1.95350 -0.00004 0.00000 -0.00002 -0.00002 1.95348 A9 1.95196 -0.00004 0.00000 -0.00059 -0.00059 1.95137 A10 1.87470 0.00004 0.00000 0.00018 0.00018 1.87487 A11 1.94200 0.00000 0.00000 0.00003 0.00003 1.94203 A12 1.94045 0.00000 0.00000 0.00001 0.00001 1.94046 A13 1.94036 -0.00001 0.00000 -0.00003 -0.00003 1.94032 A14 1.88030 -0.00000 0.00000 -0.00001 -0.00001 1.88029 A15 1.88031 0.00000 0.00000 0.00000 0.00000 1.88031 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87753 A17 1.96867 0.00000 0.00000 0.00000 0.00000 1.96868 A18 1.91004 -0.00001 0.00000 -0.00004 -0.00004 1.91000 A19 1.91018 0.00001 0.00000 0.00002 0.00002 1.91020 A20 1.90975 0.00001 0.00000 0.00003 0.00003 1.90979 A21 1.90956 -0.00001 0.00000 -0.00005 -0.00005 1.90951 A22 1.85198 0.00000 0.00000 0.00003 0.00003 1.85201 A23 1.95951 0.00003 0.00000 0.00010 0.00010 1.95960 A24 1.90205 -0.00005 0.00000 -0.00022 -0.00022 1.90184 A25 1.90275 0.00001 0.00000 0.00001 0.00001 1.90276 A26 1.91809 0.00001 0.00000 -0.00007 -0.00007 1.91801 A27 1.91847 -0.00001 0.00000 0.00015 0.00015 1.91862 A28 1.86020 0.00001 0.00000 0.00003 0.00003 1.86023 A29 1.91050 0.00002 0.00000 0.00039 0.00039 1.91089 A30 1.92690 -0.00025 0.00000 0.00116 0.00116 1.92806 A31 1.91781 0.00025 0.00000 -0.00146 -0.00146 1.91635 A32 1.92265 0.00007 0.00000 0.00141 0.00141 1.92406 A33 1.91237 -0.00006 0.00000 -0.00182 -0.00182 1.91055 A34 1.87333 -0.00002 0.00000 0.00028 0.00028 1.87361 D1 0.18849 -0.00453 0.00000 0.00000 0.00000 0.18850 D2 -2.99210 -0.00221 0.00000 0.01583 0.01582 -2.97627 D3 0.09154 0.00123 0.00000 0.04587 0.04587 0.13741 D4 2.21089 0.00117 0.00000 0.04862 0.04862 2.25951 D5 -2.00932 0.00114 0.00000 0.04877 0.04877 -1.96055 D6 -3.01022 -0.00113 0.00000 0.02973 0.02973 -2.98049 D7 -0.89088 -0.00120 0.00000 0.03249 0.03248 -0.85839 D8 1.17210 -0.00122 0.00000 0.03264 0.03263 1.20473 D9 3.08886 -0.00008 0.00000 -0.02432 -0.02432 3.06454 D10 0.96693 -0.00001 0.00000 -0.02407 -0.02407 0.94285 D11 -1.07261 -0.00006 0.00000 -0.02448 -0.02448 -1.09708 D12 3.14055 0.00006 0.00000 -0.00036 -0.00036 3.14019 D13 1.01140 0.00006 0.00000 -0.00018 -0.00018 1.01122 D14 -1.01252 0.00007 0.00000 -0.00010 -0.00010 -1.01262 D15 -1.05463 -0.00003 0.00000 -0.00091 -0.00091 -1.05554 D16 3.09941 -0.00003 0.00000 -0.00073 -0.00073 3.09867 D17 1.07549 -0.00002 0.00000 -0.00065 -0.00065 1.07484 D18 1.05001 -0.00004 0.00000 -0.00111 -0.00111 1.04890 D19 -1.07914 -0.00004 0.00000 -0.00093 -0.00093 -1.08007 D20 -3.10305 -0.00003 0.00000 -0.00085 -0.00085 -3.10391 D21 -3.14153 -0.00000 0.00000 0.00003 0.00003 -3.14149 D22 -1.01119 0.00000 0.00000 0.00005 0.00005 -1.01114 D23 1.01147 0.00000 0.00000 0.00008 0.00008 1.01155 D24 -1.04558 -0.00000 0.00000 0.00005 0.00005 -1.04553 D25 1.08476 0.00000 0.00000 0.00007 0.00007 1.08482 D26 3.10742 0.00000 0.00000 0.00009 0.00009 3.10752 D27 1.04576 -0.00000 0.00000 0.00004 0.00004 1.04579 D28 -3.10709 0.00000 0.00000 0.00005 0.00005 -3.10704 D29 -1.08443 0.00000 0.00000 0.00008 0.00008 -1.08435 D30 -3.14114 0.00002 0.00000 0.00022 0.00022 -3.14092 D31 -1.02114 -0.00002 0.00000 -0.00005 -0.00005 -1.02119 D32 1.02089 -0.00001 0.00000 0.00004 0.00004 1.02093 D33 1.01155 0.00002 0.00000 0.00025 0.00025 1.01179 D34 3.13155 -0.00001 0.00000 -0.00002 -0.00002 3.13153 D35 -1.10961 -0.00000 0.00000 0.00006 0.00006 -1.10954 D36 -1.01060 0.00002 0.00000 0.00021 0.00021 -1.01039 D37 1.10940 -0.00001 0.00000 -0.00005 -0.00005 1.10934 D38 -3.13176 -0.00000 0.00000 0.00003 0.00003 -3.13173 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.052842 0.001800 NO RMS Displacement 0.012746 0.001200 NO Predicted change in Energy=-1.301633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.118122 -0.089345 -0.014301 2 6 0 0.134541 -0.052933 1.196484 3 8 0 1.265316 -0.144461 1.934669 4 6 0 2.507824 -0.048589 1.202032 5 6 0 6.175588 0.019666 2.546981 6 6 0 5.021095 0.033457 1.540006 7 6 0 3.644726 -0.062320 2.212027 8 6 0 -1.080802 0.065485 2.087491 9 1 0 -1.984584 -0.027096 1.484200 10 1 0 -1.062986 -0.705818 2.863531 11 1 0 -1.077146 1.037676 2.592914 12 1 0 2.498161 0.873054 0.609287 13 1 0 2.575503 -0.888332 0.501672 14 1 0 3.582603 -0.983247 2.806841 15 1 0 3.511278 0.772756 2.912444 16 1 0 5.071146 0.952157 0.938834 17 1 0 5.141492 -0.800017 0.833909 18 1 0 7.144998 0.089170 2.041198 19 1 0 6.102146 0.861938 3.245577 20 1 0 6.173363 -0.903203 3.139536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211443 0.000000 3 O 2.262206 1.353495 0.000000 4 C 2.681754 2.373294 1.445606 0.000000 5 C 6.577610 6.190587 4.951024 3.907178 0.000000 6 C 5.144910 4.899376 3.780647 2.537221 1.532006 7 C 4.170636 3.654151 2.396929 1.520797 2.554247 8 C 2.424648 1.511613 2.360445 3.698011 7.271068 9 H 2.582780 2.138724 3.283070 4.501312 8.229223 10 H 3.171272 2.153921 2.568831 3.992895 7.281723 11 H 3.081624 2.146539 2.705154 3.995814 7.323974 12 H 2.641905 2.605562 2.076508 1.095840 4.243395 13 H 2.635020 2.671882 2.079282 1.095561 4.238911 14 H 4.556373 3.917635 2.614204 2.145728 2.792299 15 H 4.563175 3.876678 2.615660 2.146401 2.792715 16 H 5.150306 5.044469 4.083945 2.764306 2.162283 17 H 5.143808 5.075348 4.082422 2.763397 2.162372 18 H 7.323519 7.062595 5.885286 4.714505 1.095629 19 H 6.880429 6.375586 5.111384 4.233709 1.096746 20 H 6.875682 6.400452 5.110413 4.233257 1.096729 6 7 8 9 10 6 C 0.000000 7 C 1.534659 0.000000 8 C 6.126493 4.728896 0.000000 9 H 7.006163 5.676276 1.090575 0.000000 10 H 6.270111 4.795946 1.094287 1.792362 0.000000 11 H 6.269419 4.863243 1.095728 1.785057 1.764428 12 H 2.817154 2.181355 3.955532 4.655185 4.500691 13 H 2.812250 2.179644 4.097945 4.743573 4.341692 14 H 2.169751 1.098076 4.833699 5.801480 4.654210 15 H 2.170184 1.098064 4.718895 5.734470 4.807542 16 H 1.099056 2.164453 6.320765 7.144207 6.639346 17 H 1.098975 2.164189 6.406052 7.197308 6.528690 18 H 2.182947 3.507711 8.225964 9.147297 8.287294 19 H 2.182665 2.821594 7.319170 8.323944 7.344586 20 H 2.182556 2.821589 7.393785 8.370174 7.244300 11 12 13 14 15 11 H 0.000000 12 H 4.092028 0.000000 13 H 4.628676 1.766364 0.000000 14 H 5.083616 3.074266 2.517353 0.000000 15 H 4.607158 2.518134 3.073550 1.760621 0.000000 16 H 6.367479 2.595209 3.131572 3.074248 2.522006 17 H 6.718829 3.136370 2.588915 2.521145 3.074333 18 H 8.295040 4.925234 4.919953 3.798282 3.798721 19 H 7.211039 4.465295 4.798925 3.153617 2.613720 20 H 7.525668 4.802536 4.461294 2.613261 3.153904 16 17 18 19 20 16 H 0.000000 17 H 1.756721 0.000000 18 H 2.502161 2.502446 0.000000 19 H 2.528273 3.082385 1.770661 0.000000 20 H 3.082261 2.528107 1.770657 1.769757 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9457999 0.7070769 0.6555599 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2928073968 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000187 0.017424 -0.001248 Rot= 0.999995 -0.003111 0.000041 -0.000058 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334047858 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000388856 0.003587771 -0.000106041 2 6 -0.000560073 -0.006656901 0.000024895 3 8 0.000189274 0.005871583 0.000442646 4 6 0.000001379 -0.002779560 -0.000354941 5 6 -0.000008491 0.000000736 -0.000000860 6 6 -0.000005427 0.000002110 0.000004467 7 6 0.000005251 -0.000001099 -0.000000687 8 6 -0.000007330 -0.000027533 -0.000001162 9 1 -0.000007708 0.000006309 0.000001698 10 1 0.000003040 0.000004291 -0.000005358 11 1 0.000007321 0.000006838 0.000000474 12 1 -0.000007497 -0.000008161 0.000008233 13 1 0.000005396 -0.000009938 -0.000011884 14 1 -0.000004649 0.000002953 -0.000002838 15 1 0.000002476 0.000002413 0.000007426 16 1 0.000001152 -0.000000915 -0.000001826 17 1 0.000000170 0.000000206 -0.000002301 18 1 -0.000003787 -0.000000296 -0.000002656 19 1 0.000000583 -0.000000124 0.000000393 20 1 0.000000066 -0.000000685 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006656901 RMS 0.001292441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004279154 RMS 0.000569284 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-05 DEPred=-1.30D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 6.9441D-01 3.2711D-01 Trust test= 9.74D-01 RLast= 1.09D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00199 0.00237 0.00237 0.00250 Eigenvalues --- 0.03399 0.03483 0.04108 0.04215 0.04742 Eigenvalues --- 0.05389 0.05409 0.05675 0.06012 0.06409 Eigenvalues --- 0.06974 0.08145 0.08314 0.11273 0.12197 Eigenvalues --- 0.12429 0.13401 0.14945 0.15695 0.15975 Eigenvalues --- 0.16003 0.16167 0.16457 0.20874 0.21933 Eigenvalues --- 0.22304 0.23774 0.25469 0.26564 0.27409 Eigenvalues --- 0.28520 0.28988 0.30909 0.34348 0.34599 Eigenvalues --- 0.34757 0.34782 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34820 0.34854 0.34903 0.35034 Eigenvalues --- 0.37696 0.41271 0.880521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13854943D-07 EMin= 2.62995774D-04 Quartic linear search produced a step of -0.01692. Iteration 1 RMS(Cart)= 0.00295555 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28930 -0.00001 0.00000 -0.00001 -0.00000 2.28930 R2 2.55773 -0.00001 -0.00001 0.00001 -0.00000 2.55773 R3 2.85653 -0.00000 0.00000 -0.00001 -0.00000 2.85653 R4 2.73180 -0.00002 -0.00000 -0.00004 -0.00004 2.73176 R5 2.87389 -0.00001 -0.00000 -0.00002 -0.00002 2.87387 R6 2.07084 -0.00001 -0.00000 -0.00004 -0.00005 2.07079 R7 2.07031 0.00002 0.00000 0.00005 0.00005 2.07036 R8 2.89507 -0.00001 -0.00000 -0.00004 -0.00004 2.89503 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R11 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R12 2.90008 -0.00001 -0.00000 -0.00006 -0.00006 2.90003 R13 2.07691 0.00000 -0.00000 0.00000 0.00000 2.07692 R14 2.07676 0.00000 0.00000 0.00001 0.00001 2.07677 R15 2.07506 -0.00000 0.00000 -0.00001 -0.00001 2.07506 R16 2.07504 0.00001 0.00000 0.00002 0.00002 2.07506 R17 2.06089 0.00001 -0.00000 0.00001 0.00000 2.06089 R18 2.06790 -0.00001 0.00001 0.00006 0.00006 2.06797 R19 2.07063 0.00001 -0.00000 -0.00006 -0.00006 2.07057 A1 2.15842 -0.00007 0.00001 -0.00013 -0.00012 2.15830 A2 2.19024 0.00007 -0.00001 0.00011 0.00009 2.19033 A3 1.93427 0.00003 -0.00001 0.00001 0.00001 1.93428 A4 2.02326 -0.00001 -0.00000 0.00000 0.00000 2.02326 A5 1.88112 -0.00001 -0.00000 -0.00006 -0.00006 1.88105 A6 1.89899 -0.00000 0.00001 -0.00005 -0.00004 1.89894 A7 1.90313 0.00001 -0.00001 0.00007 0.00006 1.90319 A8 1.95348 0.00001 0.00000 0.00005 0.00005 1.95353 A9 1.95137 0.00000 0.00001 -0.00001 -0.00000 1.95137 A10 1.87487 -0.00000 -0.00000 0.00001 0.00000 1.87488 A11 1.94203 -0.00001 -0.00000 -0.00003 -0.00003 1.94200 A12 1.94046 0.00000 -0.00000 0.00001 0.00001 1.94047 A13 1.94032 0.00000 0.00000 0.00001 0.00001 1.94034 A14 1.88029 0.00000 0.00000 0.00000 0.00000 1.88030 A15 1.88031 0.00000 -0.00000 0.00000 0.00000 1.88031 A16 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A17 1.96868 -0.00001 -0.00000 -0.00002 -0.00002 1.96866 A18 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 A19 1.91020 0.00000 -0.00000 0.00001 0.00001 1.91021 A20 1.90979 0.00000 -0.00000 0.00002 0.00002 1.90980 A21 1.90951 0.00000 0.00000 0.00001 0.00001 1.90952 A22 1.85201 -0.00000 -0.00000 -0.00002 -0.00002 1.85199 A23 1.95960 -0.00001 -0.00000 -0.00002 -0.00002 1.95958 A24 1.90184 -0.00000 0.00000 -0.00003 -0.00002 1.90181 A25 1.90276 0.00001 -0.00000 0.00003 0.00003 1.90279 A26 1.91801 0.00001 0.00000 0.00002 0.00002 1.91804 A27 1.91862 -0.00000 -0.00000 0.00001 0.00001 1.91863 A28 1.86023 -0.00000 -0.00000 -0.00002 -0.00002 1.86021 A29 1.91089 0.00001 -0.00001 0.00008 0.00007 1.91096 A30 1.92806 -0.00000 -0.00002 -0.00038 -0.00040 1.92766 A31 1.91635 -0.00001 0.00002 0.00027 0.00030 1.91664 A32 1.92406 0.00000 -0.00002 -0.00029 -0.00031 1.92375 A33 1.91055 -0.00000 0.00003 0.00036 0.00040 1.91094 A34 1.87361 0.00000 -0.00000 -0.00004 -0.00005 1.87356 D1 0.18850 -0.00428 -0.00000 0.00000 -0.00000 0.18850 D2 -2.97627 -0.00262 -0.00027 -0.00033 -0.00060 -2.97687 D3 0.13741 0.00084 -0.00078 -0.00682 -0.00759 0.12982 D4 2.25951 0.00085 -0.00082 -0.00737 -0.00819 2.25132 D5 -1.96055 0.00085 -0.00083 -0.00748 -0.00831 -1.96886 D6 -2.98049 -0.00085 -0.00050 -0.00648 -0.00698 -2.98747 D7 -0.85839 -0.00085 -0.00055 -0.00703 -0.00758 -0.86597 D8 1.20473 -0.00085 -0.00055 -0.00714 -0.00770 1.19704 D9 3.06454 -0.00000 0.00041 -0.00160 -0.00119 3.06335 D10 0.94285 -0.00000 0.00041 -0.00159 -0.00118 0.94167 D11 -1.09708 -0.00000 0.00041 -0.00161 -0.00119 -1.09828 D12 3.14019 0.00000 0.00001 -0.00003 -0.00002 3.14016 D13 1.01122 0.00000 0.00000 -0.00003 -0.00002 1.01120 D14 -1.01262 0.00000 0.00000 -0.00001 -0.00000 -1.01262 D15 -1.05554 -0.00000 0.00002 -0.00011 -0.00009 -1.05563 D16 3.09867 -0.00000 0.00001 -0.00010 -0.00009 3.09858 D17 1.07484 -0.00000 0.00001 -0.00008 -0.00007 1.07477 D18 1.04890 0.00000 0.00002 -0.00007 -0.00006 1.04884 D19 -1.08007 -0.00000 0.00002 -0.00007 -0.00006 -1.08013 D20 -3.10391 -0.00000 0.00001 -0.00005 -0.00003 -3.10394 D21 -3.14149 -0.00000 -0.00000 -0.00005 -0.00005 -3.14154 D22 -1.01114 -0.00000 -0.00000 -0.00004 -0.00004 -1.01118 D23 1.01155 -0.00000 -0.00000 -0.00005 -0.00005 1.01150 D24 -1.04553 -0.00000 -0.00000 -0.00006 -0.00006 -1.04558 D25 1.08482 -0.00000 -0.00000 -0.00004 -0.00004 1.08478 D26 3.10752 -0.00000 -0.00000 -0.00006 -0.00006 3.10746 D27 1.04579 0.00000 -0.00000 -0.00004 -0.00004 1.04575 D28 -3.10704 0.00000 -0.00000 -0.00003 -0.00003 -3.10707 D29 -1.08435 0.00000 -0.00000 -0.00004 -0.00004 -1.08439 D30 -3.14092 0.00000 -0.00000 -0.00004 -0.00004 -3.14096 D31 -1.02119 -0.00000 0.00000 -0.00007 -0.00007 -1.02126 D32 1.02093 -0.00000 -0.00000 -0.00007 -0.00008 1.02085 D33 1.01179 0.00000 -0.00000 -0.00004 -0.00005 1.01175 D34 3.13153 -0.00000 0.00000 -0.00007 -0.00007 3.13145 D35 -1.10954 -0.00000 -0.00000 -0.00008 -0.00008 -1.10963 D36 -1.01039 0.00000 -0.00000 -0.00004 -0.00004 -1.01043 D37 1.10934 -0.00000 0.00000 -0.00007 -0.00007 1.10928 D38 -3.13173 -0.00000 -0.00000 -0.00007 -0.00007 -3.13180 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014600 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-5.922357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.118211 -0.089139 -0.014291 2 6 0 0.134589 -0.052615 1.196491 3 8 0 1.265365 -0.144662 1.934608 4 6 0 2.507856 -0.049498 1.201890 5 6 0 6.175446 0.020568 2.547013 6 6 0 5.021052 0.033091 1.539939 7 6 0 3.644678 -0.062017 2.211977 8 6 0 -1.080714 0.065674 2.087566 9 1 0 -1.984603 -0.019370 1.483322 10 1 0 -1.066574 -0.710909 2.858446 11 1 0 -1.073047 1.034377 2.599528 12 1 0 2.498082 0.871479 0.608158 13 1 0 2.575678 -0.890016 0.502429 14 1 0 3.582551 -0.982283 2.807808 15 1 0 3.511138 0.773823 2.911479 16 1 0 5.071078 0.951089 0.937690 17 1 0 5.141569 -0.801192 0.834815 18 1 0 7.144874 0.089514 2.041195 19 1 0 6.101921 0.863675 3.244595 20 1 0 6.173233 -0.901591 3.140675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211443 0.000000 3 O 2.262134 1.353494 0.000000 4 C 2.681617 2.373276 1.445585 0.000000 5 C 6.577416 6.190413 4.950882 3.907106 0.000000 6 C 5.144746 4.899268 3.780548 2.537174 1.531985 7 C 4.170488 3.654042 2.396850 1.520788 2.554184 8 C 2.424704 1.511611 2.360450 3.698043 7.270830 9 H 2.582545 2.138773 3.283542 4.501366 8.229181 10 H 3.169059 2.153657 2.571392 3.994771 7.285527 11 H 3.084385 2.146729 2.701929 3.993875 7.319235 12 H 2.640835 2.605030 2.076440 1.095815 4.243373 13 H 2.635819 2.672429 2.079329 1.095590 4.238846 14 H 4.556709 3.917789 2.614084 2.145700 2.792280 15 H 4.562541 3.876244 2.615605 2.146422 2.792626 16 H 5.149682 5.044137 4.083866 2.764250 2.162271 17 H 5.144135 5.075533 4.082344 2.763374 2.162362 18 H 7.323314 7.062424 5.885136 4.714414 1.095626 19 H 6.879896 6.375215 5.111269 4.233654 1.096747 20 H 6.875840 6.400456 5.110255 4.233195 1.096731 6 7 8 9 10 6 C 0.000000 7 C 1.534629 0.000000 8 C 6.126377 4.728753 0.000000 9 H 7.006080 5.676403 1.090577 0.000000 10 H 6.273053 4.799467 1.094320 1.792197 0.000000 11 H 6.266046 4.858930 1.095696 1.785282 1.764399 12 H 2.817178 2.181360 3.955470 4.653384 4.502724 13 H 2.812190 2.179656 4.098195 4.745138 4.341532 14 H 2.169738 1.098073 4.833528 5.802987 4.657314 15 H 2.170171 1.098073 4.718624 5.733407 4.812764 16 H 1.099057 2.164441 6.320657 7.142977 6.642463 17 H 1.098979 2.164172 6.406063 7.198204 6.530259 18 H 2.182902 3.507635 8.225753 9.147154 8.290746 19 H 2.182658 2.821568 7.318863 8.323083 7.349541 20 H 2.182546 2.821517 7.393537 8.371106 7.247815 11 12 13 14 15 11 H 0.000000 12 H 4.092071 0.000000 13 H 4.627559 1.766371 0.000000 14 H 5.077882 3.074242 2.517356 0.000000 15 H 4.602168 2.518155 3.073592 1.760613 0.000000 16 H 6.365446 2.595233 3.131476 3.074244 2.522038 17 H 6.716024 3.136436 2.588855 2.521117 3.074331 18 H 8.290882 4.925215 4.919841 3.798236 3.798646 19 H 7.205929 4.465257 4.798885 3.153659 2.613655 20 H 7.519932 4.802516 4.461265 2.613225 3.153774 16 17 18 19 20 16 H 0.000000 17 H 1.756713 0.000000 18 H 2.502132 2.502387 0.000000 19 H 2.528258 3.082384 1.770663 0.000000 20 H 3.082258 2.528121 1.770659 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9452512 0.7071207 0.6555932 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2976275822 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000019 -0.000163 -0.000035 Rot= 1.000000 0.000034 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334047909 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000371610 0.003597656 -0.000112652 2 6 -0.000547601 -0.006677694 0.000007192 3 8 0.000171014 0.005868509 0.000459729 4 6 -0.000001078 -0.002784401 -0.000351973 5 6 0.000002683 0.000000210 0.000000883 6 6 -0.000000971 0.000000454 -0.000001680 7 6 0.000000161 -0.000000931 0.000000263 8 6 -0.000009007 -0.000013839 -0.000007595 9 1 0.000003557 0.000001728 0.000000501 10 1 0.000004194 0.000005928 0.000003425 11 1 0.000003738 0.000002764 0.000005401 12 1 0.000000108 -0.000000412 -0.000000569 13 1 0.000001596 0.000000056 -0.000000897 14 1 -0.000001500 0.000000566 -0.000000902 15 1 0.000000212 -0.000000164 0.000000432 16 1 0.000000430 -0.000000464 -0.000000215 17 1 0.000000364 0.000000632 -0.000000355 18 1 0.000000385 -0.000000113 0.000000057 19 1 0.000000092 -0.000000520 -0.000000459 20 1 0.000000012 0.000000039 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677694 RMS 0.001294493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281689 RMS 0.000569588 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.14D-08 DEPred=-5.92D-08 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.91D-02 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00031 0.00197 0.00237 0.00237 0.00250 Eigenvalues --- 0.03399 0.03481 0.04103 0.04225 0.04742 Eigenvalues --- 0.05389 0.05409 0.05675 0.05988 0.06371 Eigenvalues --- 0.06954 0.08144 0.08314 0.11279 0.12195 Eigenvalues --- 0.12415 0.13382 0.14929 0.15699 0.15969 Eigenvalues --- 0.16004 0.16133 0.16437 0.20871 0.21925 Eigenvalues --- 0.22275 0.23707 0.25331 0.26623 0.27429 Eigenvalues --- 0.28518 0.28985 0.30655 0.34340 0.34407 Eigenvalues --- 0.34758 0.34802 0.34810 0.34812 0.34812 Eigenvalues --- 0.34813 0.34844 0.34861 0.34898 0.34968 Eigenvalues --- 0.37676 0.41222 0.879951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.10046892D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79206 0.20794 Iteration 1 RMS(Cart)= 0.00053194 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28930 -0.00000 0.00000 0.00000 0.00000 2.28930 R2 2.55773 -0.00001 0.00000 -0.00002 -0.00002 2.55771 R3 2.85653 -0.00000 0.00000 -0.00001 -0.00001 2.85652 R4 2.73176 -0.00000 0.00001 -0.00002 -0.00001 2.73175 R5 2.87387 0.00000 0.00000 -0.00001 -0.00000 2.87387 R6 2.07079 -0.00000 0.00001 -0.00001 -0.00000 2.07079 R7 2.07036 0.00000 -0.00001 0.00002 0.00000 2.07037 R8 2.89503 0.00000 0.00001 -0.00000 0.00000 2.89504 R9 2.07043 0.00000 0.00000 -0.00000 -0.00000 2.07043 R10 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R11 2.07252 -0.00000 -0.00000 0.00000 -0.00000 2.07252 R12 2.90003 0.00000 0.00001 -0.00001 0.00000 2.90003 R13 2.07692 -0.00000 -0.00000 0.00000 -0.00000 2.07692 R14 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 R15 2.07506 -0.00000 0.00000 -0.00000 -0.00000 2.07505 R16 2.07506 0.00000 -0.00000 0.00001 0.00000 2.07506 R17 2.06089 -0.00000 -0.00000 -0.00000 -0.00001 2.06089 R18 2.06797 -0.00000 -0.00001 -0.00001 -0.00002 2.06794 R19 2.07057 0.00000 0.00001 0.00002 0.00003 2.07060 A1 2.15830 -0.00003 0.00002 -0.00004 -0.00001 2.15829 A2 2.19033 0.00006 -0.00002 0.00004 0.00002 2.19035 A3 1.93428 0.00001 -0.00000 -0.00000 -0.00000 1.93428 A4 2.02326 -0.00000 -0.00000 -0.00001 -0.00001 2.02325 A5 1.88105 -0.00000 0.00001 -0.00002 -0.00000 1.88105 A6 1.89894 0.00000 0.00001 -0.00001 0.00000 1.89895 A7 1.90319 0.00000 -0.00001 0.00002 0.00001 1.90319 A8 1.95353 0.00000 -0.00001 0.00002 0.00001 1.95353 A9 1.95137 -0.00000 0.00000 -0.00001 -0.00001 1.95136 A10 1.87488 -0.00000 -0.00000 -0.00001 -0.00001 1.87487 A11 1.94200 0.00000 0.00001 -0.00000 0.00000 1.94200 A12 1.94047 -0.00000 -0.00000 0.00000 0.00000 1.94047 A13 1.94034 -0.00000 -0.00000 0.00000 -0.00000 1.94034 A14 1.88030 -0.00000 -0.00000 0.00000 -0.00000 1.88030 A15 1.88031 -0.00000 -0.00000 -0.00000 -0.00000 1.88031 A16 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87752 A17 1.96866 0.00000 0.00001 -0.00000 0.00000 1.96866 A18 1.91001 -0.00000 -0.00000 -0.00000 -0.00000 1.91001 A19 1.91021 -0.00000 -0.00000 0.00000 -0.00000 1.91021 A20 1.90980 0.00000 -0.00000 0.00001 0.00000 1.90981 A21 1.90952 0.00000 -0.00000 0.00001 0.00000 1.90952 A22 1.85199 -0.00000 0.00000 -0.00001 -0.00001 1.85198 A23 1.95958 0.00000 0.00000 0.00000 0.00001 1.95959 A24 1.90181 -0.00000 0.00000 -0.00002 -0.00002 1.90180 A25 1.90279 0.00000 -0.00001 0.00001 0.00001 1.90280 A26 1.91804 0.00000 -0.00000 0.00001 0.00001 1.91804 A27 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A28 1.86021 0.00000 0.00000 -0.00001 -0.00001 1.86020 A29 1.91096 0.00000 -0.00001 0.00004 0.00002 1.91098 A30 1.92766 -0.00000 0.00008 -0.00001 0.00008 1.92773 A31 1.91664 -0.00000 -0.00006 -0.00005 -0.00012 1.91653 A32 1.92375 0.00000 0.00006 0.00006 0.00012 1.92387 A33 1.91094 0.00000 -0.00008 0.00001 -0.00007 1.91087 A34 1.87356 -0.00000 0.00001 -0.00005 -0.00004 1.87353 D1 0.18850 -0.00428 0.00000 0.00000 -0.00000 0.18850 D2 -2.97687 -0.00261 0.00012 -0.00004 0.00009 -2.97678 D3 0.12982 0.00085 0.00158 -0.00002 0.00155 0.13137 D4 2.25132 0.00086 0.00170 0.00007 0.00177 2.25309 D5 -1.96886 0.00085 0.00173 -0.00002 0.00170 -1.96716 D6 -2.98747 -0.00085 0.00145 0.00001 0.00146 -2.98601 D7 -0.86597 -0.00085 0.00158 0.00010 0.00168 -0.86429 D8 1.19704 -0.00085 0.00160 0.00001 0.00161 1.19865 D9 3.06335 0.00000 0.00025 -0.00029 -0.00004 3.06331 D10 0.94167 -0.00000 0.00025 -0.00030 -0.00005 0.94162 D11 -1.09828 -0.00000 0.00025 -0.00030 -0.00005 -1.09833 D12 3.14016 0.00000 0.00001 -0.00003 -0.00002 3.14014 D13 1.01120 -0.00000 0.00000 -0.00003 -0.00003 1.01117 D14 -1.01262 0.00000 0.00000 -0.00002 -0.00002 -1.01264 D15 -1.05563 0.00000 0.00002 -0.00004 -0.00002 -1.05565 D16 3.09858 -0.00000 0.00002 -0.00004 -0.00002 3.09856 D17 1.07477 0.00000 0.00001 -0.00002 -0.00001 1.07476 D18 1.04884 -0.00000 0.00001 -0.00004 -0.00003 1.04881 D19 -1.08013 -0.00000 0.00001 -0.00004 -0.00003 -1.08016 D20 -3.10394 -0.00000 0.00001 -0.00003 -0.00002 -3.10396 D21 -3.14154 -0.00000 0.00001 -0.00002 -0.00001 -3.14155 D22 -1.01118 0.00000 0.00001 -0.00001 -0.00000 -1.01118 D23 1.01150 -0.00000 0.00001 -0.00002 -0.00001 1.01149 D24 -1.04558 0.00000 0.00001 -0.00002 -0.00001 -1.04559 D25 1.08478 0.00000 0.00001 -0.00001 0.00000 1.08478 D26 3.10746 -0.00000 0.00001 -0.00002 -0.00001 3.10745 D27 1.04575 -0.00000 0.00001 -0.00002 -0.00001 1.04575 D28 -3.10707 0.00000 0.00001 -0.00001 -0.00000 -3.10707 D29 -1.08439 -0.00000 0.00001 -0.00002 -0.00001 -1.08440 D30 -3.14096 0.00000 0.00001 -0.00002 -0.00001 -3.14097 D31 -1.02126 -0.00000 0.00001 -0.00003 -0.00002 -1.02127 D32 1.02085 -0.00000 0.00002 -0.00003 -0.00002 1.02084 D33 1.01175 0.00000 0.00001 -0.00002 -0.00001 1.01174 D34 3.13145 -0.00000 0.00002 -0.00003 -0.00002 3.13143 D35 -1.10963 -0.00000 0.00002 -0.00004 -0.00002 -1.10965 D36 -1.01043 0.00000 0.00001 -0.00001 -0.00000 -1.01043 D37 1.10928 -0.00000 0.00001 -0.00003 -0.00001 1.10926 D38 -3.13180 -0.00000 0.00002 -0.00003 -0.00001 -3.13182 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002653 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-9.090247D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.118242 -0.088818 -0.014315 2 6 0 0.134596 -0.052571 1.196476 3 8 0 1.265360 -0.144777 1.934573 4 6 0 2.507844 -0.049433 1.201876 5 6 0 6.175433 0.020457 2.547031 6 6 0 5.021042 0.033133 1.539952 7 6 0 3.644663 -0.062115 2.211963 8 6 0 -1.080695 0.065627 2.087574 9 1 0 -1.984597 -0.020773 1.483546 10 1 0 -1.065784 -0.709983 2.859400 11 1 0 -1.073733 1.034963 2.598380 12 1 0 2.498040 0.871653 0.608314 13 1 0 2.575703 -0.889815 0.502252 14 1 0 3.582531 -0.982489 2.807625 15 1 0 3.511109 0.773594 2.911621 16 1 0 5.071061 0.951231 0.937857 17 1 0 5.141582 -0.801025 0.834683 18 1 0 7.144865 0.089499 2.041232 19 1 0 6.101894 0.863445 3.244753 20 1 0 6.173229 -0.901801 3.140539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211444 0.000000 3 O 2.262118 1.353483 0.000000 4 C 2.681580 2.373256 1.445581 0.000000 5 C 6.577386 6.190399 4.950882 3.907114 0.000000 6 C 5.144713 4.899253 3.780547 2.537180 1.531987 7 C 4.170452 3.654022 2.396844 1.520787 2.554190 8 C 2.424714 1.511608 2.360435 3.698015 7.270800 9 H 2.582662 2.138784 3.283446 4.501353 8.229142 10 H 3.169543 2.153699 2.570797 3.994313 7.284665 11 H 3.083806 2.146654 2.702551 3.994224 7.319991 12 H 2.640760 2.604994 2.076438 1.095815 4.243392 13 H 2.635821 2.672439 2.079333 1.095592 4.238841 14 H 4.556676 3.917755 2.614051 2.145688 2.792302 15 H 4.562500 3.876224 2.615611 2.146426 2.792627 16 H 5.149636 5.044125 4.083876 2.764257 2.162272 17 H 5.144122 5.075529 4.082343 2.763386 2.162363 18 H 7.323285 7.062412 5.885137 4.714423 1.095626 19 H 6.879857 6.375200 5.111277 4.233662 1.096747 20 H 6.875822 6.400443 5.110247 4.233202 1.096730 6 7 8 9 10 6 C 0.000000 7 C 1.534631 0.000000 8 C 6.126349 4.728720 0.000000 9 H 7.006073 5.676342 1.090574 0.000000 10 H 6.272370 4.798669 1.094308 1.792262 0.000000 11 H 6.266595 4.859645 1.095712 1.785247 1.764379 12 H 2.817198 2.181365 3.955406 4.653653 4.502200 13 H 2.812178 2.179650 4.098214 4.744945 4.341534 14 H 2.169745 1.098072 4.833497 5.802671 4.656584 15 H 2.170174 1.098074 4.718574 5.733516 4.811620 16 H 1.099057 2.164446 6.320621 7.143170 6.641749 17 H 1.098979 2.164176 6.406056 7.198072 6.529868 18 H 2.182906 3.507642 8.225725 9.147143 8.289954 19 H 2.182660 2.821578 7.318823 8.323162 7.348455 20 H 2.182548 2.821520 7.393515 8.370899 7.247010 11 12 13 14 15 11 H 0.000000 12 H 4.092016 0.000000 13 H 4.627840 1.766367 0.000000 14 H 5.078847 3.074236 2.517347 0.000000 15 H 4.602957 2.518163 3.073593 1.760609 0.000000 16 H 6.365755 2.595259 3.131456 3.074252 2.522052 17 H 6.716518 3.136465 2.588848 2.521124 3.074336 18 H 8.291541 4.925241 4.919833 3.798254 3.798650 19 H 7.206722 4.465271 4.798881 3.153687 2.613660 20 H 7.520867 4.802532 4.461267 2.613247 3.153765 16 17 18 19 20 16 H 0.000000 17 H 1.756707 0.000000 18 H 2.502135 2.502385 0.000000 19 H 2.528259 3.082385 1.770662 0.000000 20 H 3.082258 2.528126 1.770658 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9451865 0.7071271 0.6555987 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2985990981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000011 0.000318 -0.000021 Rot= 1.000000 -0.000045 0.000001 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334047918 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000366571 0.003598235 -0.000111585 2 6 -0.000550007 -0.006682669 0.000001277 3 8 0.000177424 0.005868045 0.000465357 4 6 0.000003012 -0.002783536 -0.000354249 5 6 0.000001676 -0.000000085 0.000000775 6 6 -0.000000441 -0.000000009 -0.000001502 7 6 0.000000772 -0.000000142 0.000000875 8 6 -0.000001621 -0.000001053 -0.000001940 9 1 0.000000876 0.000000417 0.000000969 10 1 0.000000685 0.000000150 0.000000646 11 1 0.000000416 0.000000463 0.000001161 12 1 0.000000245 0.000000144 -0.000000332 13 1 0.000000147 0.000000624 0.000000218 14 1 0.000000115 -0.000000165 -0.000000428 15 1 0.000000253 -0.000000219 -0.000000394 16 1 -0.000000148 0.000000064 0.000000314 17 1 -0.000000073 0.000000145 0.000000097 18 1 0.000000201 -0.000000045 -0.000000278 19 1 -0.000000038 -0.000000232 -0.000000374 20 1 -0.000000064 -0.000000134 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006682669 RMS 0.001294928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281193 RMS 0.000569521 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.08D-09 DEPred=-9.09D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 4.01D-03 DXMaxT set to 4.13D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00032 0.00196 0.00237 0.00237 0.00250 Eigenvalues --- 0.03399 0.03482 0.04116 0.04262 0.04742 Eigenvalues --- 0.05389 0.05409 0.05673 0.06011 0.06247 Eigenvalues --- 0.06762 0.08148 0.08314 0.11265 0.12193 Eigenvalues --- 0.12415 0.13376 0.14927 0.15712 0.15912 Eigenvalues --- 0.16003 0.16124 0.16466 0.20873 0.21929 Eigenvalues --- 0.22325 0.23763 0.25367 0.26236 0.27435 Eigenvalues --- 0.28514 0.29004 0.30959 0.34280 0.34380 Eigenvalues --- 0.34758 0.34773 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34853 0.34903 0.35024 Eigenvalues --- 0.37780 0.42312 0.879781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.96055024D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.98693 0.01307 0.00000 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28930 -0.00000 -0.00000 -0.00000 -0.00000 2.28930 R2 2.55771 0.00000 0.00000 0.00001 0.00001 2.55772 R3 2.85652 -0.00000 0.00000 -0.00000 -0.00000 2.85652 R4 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R5 2.87387 0.00000 0.00000 0.00001 0.00001 2.87388 R6 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R7 2.07037 -0.00000 -0.00000 -0.00000 -0.00000 2.07037 R8 2.89504 0.00000 -0.00000 0.00001 0.00001 2.89504 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 R12 2.90003 0.00000 -0.00000 0.00000 0.00000 2.90004 R13 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 R14 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 R15 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 R16 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 R17 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06088 R18 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R19 2.07060 0.00000 -0.00000 0.00000 0.00000 2.07060 A1 2.15829 -0.00003 0.00000 0.00000 0.00000 2.15829 A2 2.19035 0.00006 -0.00000 0.00000 0.00000 2.19035 A3 1.93428 0.00001 0.00000 -0.00000 -0.00000 1.93428 A4 2.02325 0.00000 0.00000 0.00000 0.00000 2.02326 A5 1.88105 0.00000 0.00000 0.00001 0.00001 1.88106 A6 1.89895 -0.00000 -0.00000 0.00000 0.00000 1.89895 A7 1.90319 -0.00000 -0.00000 0.00000 0.00000 1.90319 A8 1.95353 -0.00000 -0.00000 -0.00000 -0.00000 1.95353 A9 1.95136 -0.00000 0.00000 -0.00000 -0.00000 1.95135 A10 1.87487 0.00000 0.00000 -0.00000 -0.00000 1.87487 A11 1.94200 0.00000 -0.00000 0.00000 0.00000 1.94200 A12 1.94047 -0.00000 -0.00000 -0.00000 -0.00000 1.94047 A13 1.94034 -0.00000 0.00000 -0.00000 -0.00000 1.94033 A14 1.88030 0.00000 0.00000 0.00000 0.00000 1.88030 A15 1.88031 0.00000 0.00000 0.00000 0.00000 1.88031 A16 1.87752 0.00000 0.00000 0.00000 0.00000 1.87753 A17 1.96866 0.00000 -0.00000 0.00000 0.00000 1.96866 A18 1.91001 -0.00000 0.00000 -0.00000 -0.00000 1.91001 A19 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A20 1.90981 -0.00000 -0.00000 -0.00000 -0.00000 1.90981 A21 1.90952 -0.00000 -0.00000 -0.00000 -0.00000 1.90952 A22 1.85198 0.00000 0.00000 0.00000 0.00000 1.85199 A23 1.95959 0.00000 -0.00000 0.00000 0.00000 1.95959 A24 1.90180 -0.00000 0.00000 -0.00000 -0.00000 1.90180 A25 1.90280 -0.00000 -0.00000 -0.00000 -0.00000 1.90280 A26 1.91804 -0.00000 -0.00000 -0.00000 -0.00000 1.91804 A27 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A28 1.86020 0.00000 0.00000 0.00000 0.00000 1.86021 A29 1.91098 0.00000 -0.00000 0.00000 0.00000 1.91098 A30 1.92773 -0.00000 -0.00000 -0.00000 -0.00000 1.92773 A31 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A32 1.92387 0.00000 -0.00000 0.00001 0.00001 1.92388 A33 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A34 1.87353 -0.00000 0.00000 -0.00001 -0.00001 1.87352 D1 0.18850 -0.00428 0.00000 0.00000 -0.00000 0.18849 D2 -2.97678 -0.00261 -0.00000 0.00000 0.00000 -2.97678 D3 0.13137 0.00085 -0.00002 -0.00000 -0.00002 0.13135 D4 2.25309 0.00085 -0.00002 0.00001 -0.00001 2.25308 D5 -1.96716 0.00085 -0.00002 -0.00000 -0.00003 -1.96718 D6 -2.98601 -0.00085 -0.00002 -0.00001 -0.00002 -2.98603 D7 -0.86429 -0.00085 -0.00002 0.00000 -0.00002 -0.86431 D8 1.19865 -0.00085 -0.00002 -0.00001 -0.00003 1.19862 D9 3.06331 0.00000 0.00000 -0.00000 -0.00000 3.06331 D10 0.94162 -0.00000 0.00000 -0.00001 -0.00001 0.94162 D11 -1.09833 -0.00000 0.00000 -0.00001 -0.00000 -1.09833 D12 3.14014 -0.00000 0.00000 -0.00001 -0.00000 3.14013 D13 1.01117 -0.00000 0.00000 -0.00000 -0.00000 1.01116 D14 -1.01264 -0.00000 0.00000 -0.00001 -0.00001 -1.01264 D15 -1.05565 0.00000 0.00000 0.00000 0.00000 -1.05565 D16 3.09856 0.00000 0.00000 0.00000 0.00000 3.09857 D17 1.07476 0.00000 0.00000 0.00000 0.00000 1.07476 D18 1.04881 -0.00000 0.00000 -0.00001 -0.00001 1.04881 D19 -1.08016 -0.00000 0.00000 -0.00001 -0.00000 -1.08016 D20 -3.10396 -0.00000 0.00000 -0.00001 -0.00001 -3.10397 D21 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D22 -1.01118 -0.00000 0.00000 -0.00000 -0.00000 -1.01118 D23 1.01149 0.00000 0.00000 0.00000 0.00000 1.01149 D24 -1.04559 0.00000 0.00000 0.00000 0.00000 -1.04559 D25 1.08478 -0.00000 -0.00000 0.00000 -0.00000 1.08478 D26 3.10745 0.00000 0.00000 0.00000 0.00000 3.10745 D27 1.04575 -0.00000 0.00000 0.00000 0.00000 1.04575 D28 -3.10707 -0.00000 0.00000 -0.00000 -0.00000 -3.10707 D29 -1.08440 -0.00000 0.00000 0.00000 0.00000 -1.08440 D30 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D31 -1.02127 0.00000 0.00000 -0.00000 -0.00000 -1.02128 D32 1.02084 -0.00000 0.00000 -0.00000 -0.00000 1.02083 D33 1.01174 0.00000 0.00000 -0.00000 -0.00000 1.01173 D34 3.13143 0.00000 0.00000 -0.00000 -0.00000 3.13143 D35 -1.10965 0.00000 0.00000 -0.00000 -0.00000 -1.10965 D36 -1.01043 -0.00000 0.00000 -0.00000 -0.00000 -1.01044 D37 1.10926 -0.00000 0.00000 -0.00001 -0.00000 1.10926 D38 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.538610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3535 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4456 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0958 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.661 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.4978 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 110.8259 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9238 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7763 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.8017 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.045 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.9293 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8045 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4221 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2684 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.181 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.173 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7332 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.734 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5742 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7958 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4354 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.447 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.424 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4075 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1108 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2762 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9649 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0222 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.8958 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9294 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5819 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.491 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.451 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8089 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2298 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.4848 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3452 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 10.8 -DE/DX = -0.0043 ! ! D2 D(8,2,3,4) -170.5568 -DE/DX = -0.0026 ! ! D3 D(1,2,8,9) 7.5272 -DE/DX = 0.0009 ! ! D4 D(1,2,8,10) 129.0925 -DE/DX = 0.0009 ! ! D5 D(1,2,8,11) -112.7097 -DE/DX = 0.0009 ! ! D6 D(3,2,8,9) -171.0856 -DE/DX = -0.0009 ! ! D7 D(3,2,8,10) -49.5203 -DE/DX = -0.0009 ! ! D8 D(3,2,8,11) 68.6774 -DE/DX = -0.0009 ! ! D9 D(2,3,4,7) 175.5148 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.951 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -62.9294 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9167 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9357 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0197 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.4844 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5346 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5792 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0926 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.8885 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8439 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9976 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9364 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.954 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9078 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1534 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0438 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9169 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0219 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1315 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9642 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5146 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4896 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9682 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4178 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.578 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8935 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5561 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01367748 RMS(Int)= 0.00405597 Iteration 2 RMS(Cart)= 0.00016096 RMS(Int)= 0.00405443 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405443 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405443 Iteration 1 RMS(Cart)= 0.00518271 RMS(Int)= 0.00153563 Iteration 2 RMS(Cart)= 0.00196319 RMS(Int)= 0.00170667 Iteration 3 RMS(Cart)= 0.00074335 RMS(Int)= 0.00184727 Iteration 4 RMS(Cart)= 0.00028143 RMS(Int)= 0.00190869 Iteration 5 RMS(Cart)= 0.00010654 RMS(Int)= 0.00193298 Iteration 6 RMS(Cart)= 0.00004033 RMS(Int)= 0.00194231 Iteration 7 RMS(Cart)= 0.00001527 RMS(Int)= 0.00194586 Iteration 8 RMS(Cart)= 0.00000578 RMS(Int)= 0.00194721 Iteration 9 RMS(Cart)= 0.00000219 RMS(Int)= 0.00194772 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00194792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.110286 -0.149763 -0.013481 2 6 0 0.134208 -0.069254 1.195102 3 8 0 1.265435 -0.165583 1.931969 4 6 0 2.507398 -0.051064 1.201118 5 6 0 6.174284 0.021533 2.548072 6 6 0 5.019979 0.042318 1.541023 7 6 0 3.644132 -0.072018 2.211169 8 6 0 -1.076718 0.081357 2.087289 9 1 0 -1.983570 -0.014590 1.489149 10 1 0 -1.064282 -0.673540 2.879464 11 1 0 -1.060874 1.063893 2.572075 12 1 0 2.491806 0.878961 0.621772 13 1 0 2.580724 -0.880152 0.488673 14 1 0 3.587785 -1.001823 2.792606 15 1 0 3.505151 0.751980 2.923558 16 1 0 5.064227 0.969869 0.953113 17 1 0 5.145941 -0.780127 0.823047 18 1 0 7.143332 0.104520 2.043621 19 1 0 6.095264 0.853222 3.258651 20 1 0 6.177876 -0.909740 3.127344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211497 0.000000 3 O 2.262609 1.353488 0.000000 4 C 2.689077 2.373267 1.445589 0.000000 5 C 6.585057 6.190419 4.950898 3.907123 0.000000 6 C 5.153491 4.899272 3.780563 2.537187 1.531992 7 C 4.176504 3.654035 2.396853 1.520792 2.554197 8 C 2.423969 1.511629 2.360251 3.694417 7.265875 9 H 2.580775 2.138793 3.282518 4.500342 8.226372 10 H 3.165925 2.153745 2.565804 3.995149 7.279408 11 H 3.087017 2.146695 2.707963 3.981861 7.309898 12 H 2.670854 2.605012 2.076458 1.095824 4.243402 13 H 2.624632 2.672459 2.079349 1.095600 4.238848 14 H 4.548971 3.917768 2.614059 2.145698 2.792316 15 H 4.578695 3.876241 2.615625 2.146437 2.792636 16 H 5.170050 5.044147 4.083898 2.764269 2.162281 17 H 5.143439 5.075553 4.082365 2.763401 2.162373 18 H 7.332126 7.062436 5.885158 4.714436 1.095632 19 H 6.894403 6.375217 5.111291 4.233670 1.096756 20 H 6.874445 6.400461 5.110260 4.233212 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534641 0.000000 8 C 6.121245 4.724965 0.000000 9 H 7.003972 5.674120 1.090577 0.000000 10 H 6.270734 4.793496 1.094333 1.792284 0.000000 11 H 6.251676 4.853621 1.095741 1.785279 1.764419 12 H 2.817206 2.181376 3.939325 4.645403 4.489231 13 H 2.812180 2.179658 4.105721 4.752149 4.364015 14 H 2.169763 1.098081 4.840283 5.806344 4.664444 15 H 2.170190 1.098083 4.705593 5.724615 4.786833 16 H 1.099066 2.164463 6.307695 7.136381 6.631006 17 H 1.098988 2.164193 6.407960 7.201366 6.542712 18 H 2.182911 3.507654 8.220198 9.144504 8.286672 19 H 2.182670 2.821584 7.307886 8.315756 7.330340 20 H 2.182557 2.821526 7.395479 8.372226 7.250247 11 12 13 14 15 11 H 0.000000 12 H 4.057021 0.000000 13 H 4.623971 1.766380 0.000000 14 H 5.091744 3.074255 2.517357 0.000000 15 H 4.590143 2.518176 3.073611 1.760626 0.000000 16 H 6.336145 2.595265 3.131464 3.074278 2.522072 17 H 6.707017 3.136482 2.588852 2.521144 3.074361 18 H 8.276995 4.925251 4.919841 3.798274 3.798665 19 H 7.192085 4.465277 4.798891 3.153703 2.613661 20 H 7.523500 4.802546 4.461273 2.613254 3.153775 16 17 18 19 20 16 H 0.000000 17 H 1.756724 0.000000 18 H 2.502142 2.502393 0.000000 19 H 2.528269 3.082403 1.770677 0.000000 20 H 3.082275 2.528136 1.770673 1.769774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9321762 0.7068967 0.6556173 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2589363422 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001728 -0.057840 -0.000762 Rot= 0.999983 0.005814 -0.000019 -0.000563 Ang= 0.67 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.333532384 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000838503 0.005383111 -0.000174234 2 6 -0.001602953 -0.010587138 0.000138065 3 8 0.000559497 0.008172219 0.000613896 4 6 0.000107972 -0.003948059 -0.000538839 5 6 0.000003969 0.000006595 0.000004631 6 6 0.000008444 -0.000024449 -0.000002980 7 6 0.000037371 0.000111430 -0.000043358 8 6 -0.000006598 0.000714938 -0.000088722 9 1 -0.000008953 0.000011507 0.000004662 10 1 0.000128719 -0.000009911 -0.000059603 11 1 -0.000103921 -0.000005223 0.000106826 12 1 -0.000019598 0.000117427 0.000020227 13 1 0.000093836 0.000047963 0.000046689 14 1 -0.000035561 0.000003665 -0.000038897 15 1 0.000002847 -0.000010261 0.000008824 16 1 0.000007797 0.000004706 0.000000449 17 1 -0.000007709 0.000010634 0.000009403 18 1 -0.000003945 -0.000001076 0.000002425 19 1 0.000002054 -0.000004538 -0.000002027 20 1 -0.000001772 0.000006457 -0.000007437 ------------------------------------------------------------------- Cartesian Forces: Max 0.010587138 RMS 0.001950902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005903533 RMS 0.000794367 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00032 0.00196 0.00237 0.00237 0.00250 Eigenvalues --- 0.03399 0.03482 0.04116 0.04264 0.04742 Eigenvalues --- 0.05389 0.05409 0.05673 0.06012 0.06247 Eigenvalues --- 0.06762 0.08147 0.08313 0.11265 0.12193 Eigenvalues --- 0.12415 0.13376 0.14927 0.15712 0.15911 Eigenvalues --- 0.16003 0.16124 0.16465 0.20872 0.21929 Eigenvalues --- 0.22325 0.23755 0.25360 0.26233 0.27435 Eigenvalues --- 0.28514 0.29004 0.30954 0.34280 0.34379 Eigenvalues --- 0.34758 0.34773 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34853 0.34903 0.35023 Eigenvalues --- 0.37778 0.42312 0.879771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.44094842D-05 EMin= 3.21538699D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01047450 RMS(Int)= 0.00007173 Iteration 2 RMS(Cart)= 0.00018614 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000630 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28940 -0.00020 0.00000 -0.00035 -0.00035 2.28905 R2 2.55772 0.00035 0.00000 0.00102 0.00102 2.55875 R3 2.85657 0.00004 0.00000 -0.00015 -0.00015 2.85641 R4 2.73177 0.00015 0.00000 0.00024 0.00024 2.73201 R5 2.87388 -0.00004 0.00000 -0.00000 -0.00000 2.87388 R6 2.07081 0.00009 0.00000 0.00013 0.00013 2.07093 R7 2.07038 -0.00006 0.00000 -0.00005 -0.00005 2.07034 R8 2.89505 -0.00000 0.00000 0.00004 0.00004 2.89508 R9 2.07045 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07257 -0.00000 0.00000 -0.00002 -0.00002 2.07255 R11 2.07254 -0.00001 0.00000 -0.00003 -0.00003 2.07251 R12 2.90005 0.00001 0.00000 0.00000 0.00000 2.90006 R13 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 R14 2.07679 -0.00002 0.00000 -0.00004 -0.00004 2.07674 R15 2.07507 -0.00002 0.00000 -0.00003 -0.00003 2.07504 R16 2.07508 -0.00000 0.00000 -0.00004 -0.00004 2.07504 R17 2.06089 0.00000 0.00000 0.00005 0.00005 2.06094 R18 2.06799 -0.00004 0.00000 -0.00018 -0.00018 2.06781 R19 2.07065 0.00004 0.00000 0.00016 0.00016 2.07081 A1 2.15902 -0.00031 0.00000 -0.00070 -0.00073 2.15829 A2 2.18903 0.00029 0.00000 0.00088 0.00084 2.18988 A3 1.93402 0.00015 0.00000 0.00050 0.00046 1.93448 A4 2.02325 0.00016 0.00000 0.00033 0.00033 2.02358 A5 1.88105 0.00005 0.00000 0.00007 0.00007 1.88112 A6 1.89895 -0.00006 0.00000 -0.00051 -0.00051 1.89845 A7 1.90320 0.00008 0.00000 0.00097 0.00097 1.90416 A8 1.95353 -0.00006 0.00000 -0.00018 -0.00018 1.95335 A9 1.95135 -0.00005 0.00000 -0.00062 -0.00062 1.95073 A10 1.87487 0.00005 0.00000 0.00030 0.00030 1.87517 A11 1.94199 0.00000 0.00000 0.00001 0.00001 1.94201 A12 1.94047 0.00000 0.00000 0.00001 0.00001 1.94048 A13 1.94033 -0.00001 0.00000 -0.00003 -0.00003 1.94030 A14 1.88030 -0.00000 0.00000 -0.00000 -0.00000 1.88030 A15 1.88032 0.00000 0.00000 0.00001 0.00001 1.88032 A16 1.87753 0.00000 0.00000 0.00001 0.00001 1.87753 A17 1.96865 0.00000 0.00000 -0.00001 -0.00001 1.96865 A18 1.91001 -0.00001 0.00000 -0.00005 -0.00005 1.90995 A19 1.91021 0.00000 0.00000 0.00001 0.00001 1.91022 A20 1.90981 0.00001 0.00000 0.00006 0.00006 1.90987 A21 1.90952 -0.00001 0.00000 -0.00002 -0.00002 1.90950 A22 1.85199 0.00000 0.00000 0.00002 0.00002 1.85201 A23 1.95959 0.00004 0.00000 0.00014 0.00014 1.95973 A24 1.90179 -0.00005 0.00000 -0.00033 -0.00033 1.90147 A25 1.90280 0.00001 0.00000 -0.00001 -0.00001 1.90278 A26 1.91805 0.00001 0.00000 -0.00001 -0.00001 1.91804 A27 1.91863 -0.00001 0.00000 0.00017 0.00017 1.91880 A28 1.86021 0.00001 0.00000 0.00002 0.00002 1.86023 A29 1.91096 0.00003 0.00000 0.00052 0.00052 1.91148 A30 1.92774 -0.00025 0.00000 0.00026 0.00026 1.92801 A31 1.91653 0.00025 0.00000 -0.00078 -0.00078 1.91574 A32 1.92387 0.00007 0.00000 0.00084 0.00084 1.92471 A33 1.91088 -0.00006 0.00000 -0.00083 -0.00083 1.91006 A34 1.87352 -0.00002 0.00000 -0.00004 -0.00004 1.87348 D1 0.25133 -0.00590 0.00000 0.00000 0.00000 0.25133 D2 -2.93847 -0.00302 0.00000 0.01467 0.01466 -2.92380 D3 0.11886 0.00151 0.00000 0.02836 0.02837 0.14722 D4 2.24057 0.00145 0.00000 0.02992 0.02992 2.27049 D5 -1.97968 0.00142 0.00000 0.02954 0.02955 -1.95013 D6 -2.97353 -0.00142 0.00000 0.01344 0.01344 -2.96009 D7 -0.85182 -0.00148 0.00000 0.01499 0.01499 -0.83683 D8 1.21112 -0.00151 0.00000 0.01462 0.01462 1.22574 D9 3.06331 -0.00007 0.00000 -0.02172 -0.02172 3.04159 D10 0.94162 0.00001 0.00000 -0.02125 -0.02125 0.92037 D11 -1.09833 -0.00006 0.00000 -0.02186 -0.02186 -1.12019 D12 3.14013 0.00005 0.00000 -0.00019 -0.00019 3.13995 D13 1.01116 0.00005 0.00000 -0.00004 -0.00004 1.01112 D14 -1.01264 0.00007 0.00000 0.00012 0.00012 -1.01253 D15 -1.05565 -0.00002 0.00000 -0.00087 -0.00087 -1.05652 D16 3.09857 -0.00002 0.00000 -0.00073 -0.00073 3.09784 D17 1.07476 -0.00001 0.00000 -0.00057 -0.00057 1.07419 D18 1.04881 -0.00004 0.00000 -0.00105 -0.00105 1.04775 D19 -1.08016 -0.00004 0.00000 -0.00091 -0.00091 -1.08107 D20 -3.10397 -0.00003 0.00000 -0.00075 -0.00075 -3.10472 D21 -3.14155 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 D22 -1.01118 0.00000 0.00000 0.00001 0.00001 -1.01118 D23 1.01149 -0.00000 0.00000 0.00000 0.00000 1.01149 D24 -1.04559 -0.00000 0.00000 -0.00001 -0.00001 -1.04560 D25 1.08478 0.00000 0.00000 0.00002 0.00002 1.08480 D26 3.10745 0.00000 0.00000 0.00002 0.00002 3.10747 D27 1.04575 -0.00000 0.00000 -0.00002 -0.00002 1.04573 D28 -3.10707 0.00000 0.00000 0.00001 0.00001 -3.10706 D29 -1.08440 0.00000 0.00000 0.00001 0.00001 -1.08438 D30 -3.14097 0.00002 0.00000 0.00018 0.00018 -3.14079 D31 -1.02128 -0.00002 0.00000 -0.00015 -0.00015 -1.02143 D32 1.02083 -0.00001 0.00000 -0.00003 -0.00003 1.02081 D33 1.01174 0.00002 0.00000 0.00021 0.00021 1.01195 D34 3.13143 -0.00001 0.00000 -0.00012 -0.00012 3.13131 D35 -1.10964 -0.00000 0.00000 0.00001 0.00001 -1.10964 D36 -1.01044 0.00002 0.00000 0.00017 0.00017 -1.01027 D37 1.10925 -0.00001 0.00000 -0.00016 -0.00016 1.10909 D38 -3.13182 -0.00000 0.00000 -0.00004 -0.00004 -3.13185 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.042578 0.001800 NO RMS Displacement 0.010496 0.001200 NO Predicted change in Energy=-1.228929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.108835 -0.127756 -0.015778 2 6 0 0.133410 -0.071610 1.193983 3 8 0 1.265330 -0.188115 1.927864 4 6 0 2.507469 -0.064774 1.198500 5 6 0 6.172432 0.028101 2.549710 6 6 0 5.019178 0.043467 1.541330 7 6 0 3.643268 -0.080151 2.209701 8 6 0 -1.073975 0.087289 2.089390 9 1 0 -1.983441 -0.006040 1.494766 10 1 0 -1.062073 -0.664185 2.884690 11 1 0 -1.051905 1.071873 2.569958 12 1 0 2.486419 0.866403 0.621054 13 1 0 2.587739 -0.892017 0.484700 14 1 0 3.591798 -1.011216 2.789538 15 1 0 3.498350 0.741824 2.923214 16 1 0 5.058595 0.972158 0.954874 17 1 0 5.150893 -0.777121 0.822295 18 1 0 7.141550 0.117649 2.046533 19 1 0 6.087601 0.858221 3.261439 20 1 0 6.180910 -0.903999 3.127572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211312 0.000000 3 O 2.262491 1.354030 0.000000 4 C 2.689216 2.374073 1.445716 0.000000 5 C 6.585835 6.190131 4.951070 3.907217 0.000000 6 C 5.154161 4.899452 3.780796 2.537308 1.532012 7 C 4.176989 3.653883 2.397015 1.520791 2.554210 8 C 2.424256 1.511550 2.360992 3.693718 7.261254 9 H 2.583443 2.139119 3.282566 4.501055 8.223888 10 H 3.173562 2.153791 2.561047 3.993014 7.275268 11 H 3.077735 2.146120 2.714669 3.980201 7.299377 12 H 2.654583 2.597069 2.076251 1.095891 4.243719 13 H 2.641881 2.683259 2.080136 1.095575 4.238031 14 H 4.558654 3.922895 2.613893 2.145442 2.792376 15 H 4.569754 3.869721 2.615700 2.146412 2.792780 16 H 5.162567 5.040245 4.084337 2.764566 2.162263 17 H 5.152319 5.080456 4.082501 2.763451 2.162380 18 H 7.332968 7.062343 5.885366 4.714567 1.095626 19 H 6.888973 6.371135 5.111511 4.233791 1.096747 20 H 6.881373 6.403428 5.110257 4.233177 1.096725 6 7 8 9 10 6 C 0.000000 7 C 1.534643 0.000000 8 C 6.117909 4.721747 0.000000 9 H 7.002950 5.672432 1.090604 0.000000 10 H 6.267935 4.789253 1.094238 1.792753 0.000000 11 H 6.242896 4.847844 1.095827 1.784851 1.764385 12 H 2.817623 2.181299 3.929305 4.637261 4.478677 13 H 2.811316 2.179196 4.116093 4.764544 4.374126 14 H 2.169745 1.098063 4.844209 5.811205 4.667762 15 H 2.170306 1.098065 4.693595 5.714000 4.772400 16 H 1.099069 2.164508 6.299090 7.130122 6.623019 17 H 1.098965 2.164162 6.411063 7.207324 6.547303 18 H 2.182932 3.507666 8.215693 9.142495 8.283308 19 H 2.182688 2.821606 7.297685 8.307214 7.319665 20 H 2.182538 2.821495 7.395528 8.374307 7.251021 11 12 13 14 15 11 H 0.000000 12 H 4.044772 0.000000 13 H 4.631648 1.766607 0.000000 14 H 5.094256 3.074026 2.516867 0.000000 15 H 4.575865 2.517830 3.073272 1.760611 0.000000 16 H 6.321127 2.595902 3.130710 3.074290 2.522258 17 H 6.704312 3.137051 2.587843 2.521036 3.074403 18 H 8.265423 4.925735 4.918937 3.798306 3.798825 19 H 7.176095 4.465446 4.798192 3.153810 2.613841 20 H 7.518551 4.802730 4.460470 2.613286 3.153827 16 17 18 19 20 16 H 0.000000 17 H 1.756722 0.000000 18 H 2.502120 2.502416 0.000000 19 H 2.528256 3.082400 1.770664 0.000000 20 H 3.082235 2.528109 1.770660 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9133181 0.7071806 0.6559146 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2548074866 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000295 0.012230 -0.001488 Rot= 0.999997 -0.002388 0.000043 -0.000089 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.333544693 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000667235 0.004731781 -0.000226580 2 6 -0.000985578 -0.008786743 0.000076468 3 8 0.000294441 0.007714948 0.000750665 4 6 0.000006354 -0.003665839 -0.000597475 5 6 -0.000008518 -0.000000204 -0.000002601 6 6 0.000002124 -0.000000607 0.000004643 7 6 0.000000088 0.000005023 -0.000002497 8 6 0.000023220 0.000000760 0.000005968 9 1 -0.000005809 0.000001529 0.000003451 10 1 0.000000179 -0.000003612 -0.000003338 11 1 0.000000768 0.000001014 -0.000002962 12 1 0.000001954 0.000001177 -0.000002916 13 1 0.000003959 0.000001442 -0.000002427 14 1 -0.000000035 -0.000000478 0.000000513 15 1 0.000001917 -0.000000302 0.000002944 16 1 -0.000000234 0.000000495 -0.000001069 17 1 -0.000000825 0.000000232 -0.000001031 18 1 -0.000001755 -0.000000076 -0.000001738 19 1 0.000000334 -0.000000085 0.000000204 20 1 0.000000183 -0.000000455 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786743 RMS 0.001708007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005659352 RMS 0.000752804 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.23D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 6.9441D-01 2.0827D-01 Trust test= 1.00D+00 RLast= 6.94D-02 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00194 0.00237 0.00237 0.00249 Eigenvalues --- 0.03399 0.03481 0.04116 0.04253 0.04742 Eigenvalues --- 0.05389 0.05409 0.05674 0.06012 0.06241 Eigenvalues --- 0.06768 0.08149 0.08313 0.11262 0.12193 Eigenvalues --- 0.12414 0.13376 0.14921 0.15710 0.15911 Eigenvalues --- 0.16003 0.16121 0.16476 0.20872 0.21929 Eigenvalues --- 0.22330 0.23756 0.25367 0.26247 0.27430 Eigenvalues --- 0.28515 0.29002 0.30963 0.34281 0.34380 Eigenvalues --- 0.34757 0.34774 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34852 0.34903 0.35024 Eigenvalues --- 0.37779 0.42390 0.879681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.98063947D-08 EMin= 3.26105582D-04 Quartic linear search produced a step of 0.00682. Iteration 1 RMS(Cart)= 0.00170244 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28905 -0.00001 -0.00000 0.00000 0.00000 2.28905 R2 2.55875 -0.00002 0.00001 -0.00004 -0.00004 2.55871 R3 2.85641 -0.00001 -0.00000 -0.00005 -0.00005 2.85636 R4 2.73201 -0.00000 0.00000 -0.00002 -0.00002 2.73199 R5 2.87388 -0.00000 -0.00000 -0.00001 -0.00001 2.87386 R6 2.07093 0.00000 0.00000 -0.00001 -0.00000 2.07093 R7 2.07034 0.00000 -0.00000 0.00002 0.00002 2.07035 R8 2.89508 -0.00001 0.00000 -0.00004 -0.00004 2.89504 R9 2.07043 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 R10 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 R12 2.90006 -0.00001 0.00000 -0.00004 -0.00004 2.90002 R13 2.07694 0.00000 0.00000 0.00001 0.00001 2.07694 R14 2.07674 0.00000 -0.00000 0.00001 0.00000 2.07675 R15 2.07504 0.00000 -0.00000 0.00001 0.00001 2.07504 R16 2.07504 0.00000 -0.00000 0.00001 0.00001 2.07505 R17 2.06094 0.00000 0.00000 0.00000 0.00000 2.06095 R18 2.06781 -0.00000 -0.00000 0.00004 0.00004 2.06785 R19 2.07081 -0.00000 0.00000 -0.00004 -0.00003 2.07078 A1 2.15829 -0.00008 -0.00001 -0.00011 -0.00012 2.15817 A2 2.18988 0.00014 0.00001 0.00019 0.00019 2.19007 A3 1.93448 0.00001 0.00000 -0.00008 -0.00008 1.93440 A4 2.02358 -0.00000 0.00000 0.00001 0.00001 2.02359 A5 1.88112 -0.00001 0.00000 -0.00003 -0.00003 1.88109 A6 1.89845 0.00000 -0.00000 0.00004 0.00004 1.89848 A7 1.90416 0.00001 0.00001 0.00004 0.00004 1.90421 A8 1.95335 -0.00000 -0.00000 0.00001 0.00001 1.95337 A9 1.95073 0.00000 -0.00000 -0.00002 -0.00002 1.95071 A10 1.87517 -0.00000 0.00000 -0.00004 -0.00003 1.87513 A11 1.94201 -0.00000 0.00000 -0.00002 -0.00002 1.94199 A12 1.94048 0.00000 0.00000 0.00001 0.00001 1.94050 A13 1.94030 0.00000 -0.00000 0.00001 0.00001 1.94031 A14 1.88030 0.00000 -0.00000 -0.00000 -0.00000 1.88030 A15 1.88032 0.00000 0.00000 -0.00000 -0.00000 1.88032 A16 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A17 1.96865 -0.00000 -0.00000 -0.00001 -0.00001 1.96863 A18 1.90995 0.00000 -0.00000 0.00001 0.00001 1.90997 A19 1.91022 0.00000 0.00000 0.00001 0.00001 1.91023 A20 1.90987 0.00000 0.00000 0.00001 0.00001 1.90987 A21 1.90950 0.00000 -0.00000 0.00000 0.00000 1.90950 A22 1.85201 -0.00000 0.00000 -0.00002 -0.00002 1.85199 A23 1.95973 -0.00001 0.00000 -0.00001 -0.00001 1.95972 A24 1.90147 0.00000 -0.00000 0.00001 0.00000 1.90147 A25 1.90278 0.00000 -0.00000 0.00002 0.00002 1.90281 A26 1.91804 0.00000 -0.00000 -0.00000 -0.00000 1.91804 A27 1.91880 0.00000 0.00000 0.00001 0.00001 1.91881 A28 1.86023 -0.00000 0.00000 -0.00002 -0.00002 1.86021 A29 1.91148 0.00001 0.00000 0.00007 0.00007 1.91155 A30 1.92801 -0.00000 0.00000 -0.00021 -0.00020 1.92780 A31 1.91574 -0.00000 -0.00001 0.00014 0.00014 1.91588 A32 1.92471 -0.00000 0.00001 -0.00018 -0.00017 1.92454 A33 1.91006 -0.00000 -0.00001 0.00018 0.00017 1.91023 A34 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 D1 0.25133 -0.00566 0.00000 0.00000 -0.00000 0.25133 D2 -2.92380 -0.00345 0.00010 -0.00025 -0.00015 -2.92395 D3 0.14722 0.00113 0.00019 -0.00352 -0.00333 0.14390 D4 2.27049 0.00113 0.00020 -0.00383 -0.00363 2.26686 D5 -1.95013 0.00113 0.00020 -0.00387 -0.00367 -1.95380 D6 -2.96009 -0.00113 0.00009 -0.00326 -0.00317 -2.96326 D7 -0.83683 -0.00113 0.00010 -0.00357 -0.00347 -0.84030 D8 1.22574 -0.00113 0.00010 -0.00361 -0.00351 1.22223 D9 3.04159 -0.00000 -0.00015 -0.00138 -0.00153 3.04006 D10 0.92037 -0.00000 -0.00014 -0.00140 -0.00154 0.91882 D11 -1.12019 -0.00000 -0.00015 -0.00140 -0.00155 -1.12174 D12 3.13995 0.00000 -0.00000 -0.00007 -0.00007 3.13987 D13 1.01112 0.00000 -0.00000 -0.00007 -0.00007 1.01105 D14 -1.01253 0.00000 0.00000 -0.00006 -0.00006 -1.01258 D15 -1.05652 0.00000 -0.00001 -0.00004 -0.00004 -1.05657 D16 3.09784 0.00000 -0.00000 -0.00003 -0.00004 3.09780 D17 1.07419 -0.00000 -0.00000 -0.00002 -0.00002 1.07417 D18 1.04775 -0.00000 -0.00001 -0.00009 -0.00009 1.04766 D19 -1.08107 -0.00000 -0.00001 -0.00008 -0.00009 -1.08116 D20 -3.10472 -0.00000 -0.00001 -0.00007 -0.00008 -3.10479 D21 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D22 -1.01118 -0.00000 0.00000 -0.00000 -0.00000 -1.01118 D23 1.01149 0.00000 0.00000 -0.00001 -0.00001 1.01148 D24 -1.04560 -0.00000 -0.00000 -0.00002 -0.00002 -1.04561 D25 1.08480 -0.00000 0.00000 -0.00001 -0.00001 1.08479 D26 3.10747 0.00000 0.00000 -0.00002 -0.00002 3.10746 D27 1.04573 0.00000 -0.00000 -0.00001 -0.00001 1.04573 D28 -3.10706 0.00000 0.00000 0.00000 0.00000 -3.10705 D29 -1.08438 0.00000 0.00000 -0.00001 -0.00001 -1.08439 D30 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14079 D31 -1.02143 -0.00000 -0.00000 0.00001 0.00000 -1.02143 D32 1.02081 -0.00000 -0.00000 -0.00002 -0.00002 1.02079 D33 1.01195 0.00000 0.00000 -0.00001 -0.00000 1.01194 D34 3.13131 -0.00000 -0.00000 -0.00001 -0.00001 3.13130 D35 -1.10964 -0.00000 0.00000 -0.00003 -0.00003 -1.10967 D36 -1.01027 0.00000 0.00000 0.00001 0.00001 -1.01026 D37 1.10909 -0.00000 -0.00000 0.00001 0.00001 1.10910 D38 -3.13185 -0.00000 -0.00000 -0.00001 -0.00001 -3.13187 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008155 0.001800 NO RMS Displacement 0.001703 0.001200 NO Predicted change in Energy=-2.838574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.108894 -0.126577 -0.015910 2 6 0 0.133432 -0.071244 1.193890 3 8 0 1.265317 -0.188850 1.927613 4 6 0 2.507480 -0.065686 1.198277 5 6 0 6.172228 0.028775 2.549804 6 6 0 5.019102 0.043246 1.541299 7 6 0 3.643165 -0.080159 2.209608 8 6 0 -1.073743 0.087481 2.089565 9 1 0 -1.983347 -0.001725 1.494516 10 1 0 -1.063730 -0.666959 2.882105 11 1 0 -1.049420 1.070216 2.573753 12 1 0 2.486290 0.865100 0.620210 13 1 0 2.588051 -0.893365 0.485004 14 1 0 3.591805 -1.010837 2.790082 15 1 0 3.498028 0.742266 2.922564 16 1 0 5.058415 0.971538 0.954199 17 1 0 5.151034 -0.777808 0.822832 18 1 0 7.141378 0.118139 2.046657 19 1 0 6.087191 0.859372 3.260952 20 1 0 6.180813 -0.902923 3.128314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211313 0.000000 3 O 2.262405 1.354010 0.000000 4 C 2.689084 2.374058 1.445707 0.000000 5 C 6.585670 6.189956 4.950985 3.907164 0.000000 6 C 5.154017 4.899344 3.780742 2.537278 1.531989 7 C 4.176860 3.653763 2.396976 1.520783 2.554165 8 C 2.424351 1.511523 2.360888 3.693645 7.260810 9 H 2.583495 2.139150 3.282744 4.501041 8.223622 10 H 3.172625 2.153635 2.562051 3.993788 7.276919 11 H 3.079020 2.146181 2.713071 3.979164 7.296395 12 H 2.653316 2.596496 2.076268 1.095889 4.243691 13 H 2.642934 2.683944 2.080165 1.095583 4.237931 14 H 4.559185 3.923137 2.613820 2.145440 2.792330 15 H 4.568999 3.869189 2.615703 2.146425 2.792734 16 H 5.161853 5.039871 4.084314 2.764539 2.162253 17 H 5.152744 5.080674 4.082426 2.763414 2.162370 18 H 7.332796 7.062179 5.885278 4.714504 1.095625 19 H 6.888393 6.370717 5.111460 4.233756 1.096748 20 H 6.881647 6.403475 5.110155 4.233130 1.096726 6 7 8 9 10 6 C 0.000000 7 C 1.534624 0.000000 8 C 6.117623 4.721412 0.000000 9 H 7.002750 5.672313 1.090606 0.000000 10 H 6.269210 4.790766 1.094257 1.792661 0.000000 11 H 6.240801 4.845237 1.095809 1.784945 1.764387 12 H 2.817621 2.181298 3.929063 4.636103 4.479511 13 H 2.811229 2.179180 4.116481 4.765691 4.374112 14 H 2.169730 1.098066 4.844002 5.811980 4.669124 15 H 2.170297 1.098068 4.692944 5.712995 4.774640 16 H 1.099072 2.164498 6.298728 7.129207 6.624360 17 H 1.098967 2.164147 6.411021 7.207833 6.547991 18 H 2.182899 3.507616 8.215290 9.142200 8.284814 19 H 2.182678 2.821579 7.297050 8.306344 7.321808 20 H 2.182527 2.821457 7.395166 8.374661 7.252565 11 12 13 14 15 11 H 0.000000 12 H 4.044707 0.000000 13 H 4.631385 1.766589 0.000000 14 H 5.091026 3.074028 2.516883 0.000000 15 H 4.572582 2.517844 3.073279 1.760601 0.000000 16 H 6.319679 2.595902 3.130608 3.074284 2.522267 17 H 6.702727 3.137047 2.587733 2.521026 3.074399 18 H 8.262775 4.925702 4.918809 3.798254 3.798782 19 H 7.172720 4.465427 4.798120 3.153784 2.613806 20 H 7.515124 4.802707 4.460394 2.613238 3.153778 16 17 18 19 20 16 H 0.000000 17 H 1.756715 0.000000 18 H 2.502097 2.502386 0.000000 19 H 2.528255 3.082398 1.770663 0.000000 20 H 3.082233 2.528111 1.770659 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9120795 0.7072392 0.6559599 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2604532765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000016 0.000709 -0.000123 Rot= 1.000000 -0.000097 0.000004 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.333544719 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000639503 0.004733003 -0.000223476 2 6 -0.000961240 -0.008784560 0.000052750 3 8 0.000311391 0.007710560 0.000771444 4 6 0.000007264 -0.003655905 -0.000599214 5 6 0.000002478 -0.000000219 0.000001433 6 6 0.000001053 0.000000387 -0.000004019 7 6 -0.000001754 -0.000000969 0.000003116 8 6 -0.000000917 -0.000002263 -0.000002749 9 1 -0.000000702 0.000000035 0.000001274 10 1 0.000001500 0.000001274 0.000000681 11 1 0.000000539 0.000000078 0.000000654 12 1 0.000000382 -0.000000797 -0.000000427 13 1 -0.000000260 0.000000131 0.000000221 14 1 0.000000880 -0.000000094 -0.000000325 15 1 0.000000176 -0.000000334 -0.000001139 16 1 -0.000000259 -0.000000081 0.000000754 17 1 -0.000000164 0.000000187 0.000000468 18 1 0.000000410 -0.000000012 -0.000000145 19 1 -0.000000134 -0.000000235 -0.000000503 20 1 -0.000000147 -0.000000187 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.008784560 RMS 0.001706972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005656982 RMS 0.000752487 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-08 DEPred=-2.84D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 8.91D-03 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00036 0.00186 0.00237 0.00237 0.00248 Eigenvalues --- 0.03399 0.03482 0.04121 0.04289 0.04742 Eigenvalues --- 0.05389 0.05409 0.05663 0.06015 0.06261 Eigenvalues --- 0.06770 0.08146 0.08313 0.11261 0.12194 Eigenvalues --- 0.12421 0.13369 0.14776 0.15678 0.15897 Eigenvalues --- 0.16004 0.16096 0.16476 0.20900 0.21933 Eigenvalues --- 0.22382 0.23438 0.25291 0.26233 0.27428 Eigenvalues --- 0.28511 0.28992 0.31145 0.34278 0.34381 Eigenvalues --- 0.34758 0.34768 0.34808 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34852 0.34906 0.35031 Eigenvalues --- 0.38047 0.43252 0.878251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.21224092D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61991 0.38009 Iteration 1 RMS(Cart)= 0.00044348 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28905 -0.00001 -0.00000 -0.00001 -0.00001 2.28904 R2 2.55871 0.00001 0.00001 0.00001 0.00002 2.55873 R3 2.85636 -0.00000 0.00002 -0.00003 -0.00001 2.85635 R4 2.73199 -0.00000 0.00001 -0.00001 -0.00000 2.73199 R5 2.87386 0.00000 0.00001 0.00000 0.00001 2.87387 R6 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R7 2.07035 -0.00000 -0.00001 0.00001 0.00000 2.07035 R8 2.89504 0.00000 0.00002 -0.00001 0.00001 2.89505 R9 2.07043 0.00000 0.00000 -0.00000 0.00000 2.07043 R10 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R11 2.07251 -0.00000 -0.00000 0.00000 -0.00000 2.07251 R12 2.90002 0.00000 0.00001 -0.00000 0.00001 2.90003 R13 2.07694 -0.00000 -0.00000 0.00000 -0.00000 2.07694 R14 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 R15 2.07504 -0.00000 -0.00000 0.00000 -0.00000 2.07504 R16 2.07505 -0.00000 -0.00000 0.00000 -0.00000 2.07505 R17 2.06095 0.00000 -0.00000 0.00000 0.00000 2.06095 R18 2.06785 -0.00000 -0.00001 -0.00000 -0.00002 2.06783 R19 2.07078 0.00000 0.00001 0.00000 0.00002 2.07079 A1 2.15817 -0.00005 0.00004 -0.00004 0.00000 2.15818 A2 2.19007 0.00010 -0.00007 0.00007 -0.00000 2.19007 A3 1.93440 0.00002 0.00003 -0.00003 0.00000 1.93440 A4 2.02359 0.00000 -0.00000 0.00001 0.00001 2.02360 A5 1.88109 0.00000 0.00001 -0.00000 0.00001 1.88110 A6 1.89848 -0.00000 -0.00001 0.00003 0.00001 1.89849 A7 1.90421 -0.00000 -0.00002 0.00001 -0.00001 1.90420 A8 1.95337 -0.00000 -0.00000 0.00001 0.00001 1.95337 A9 1.95071 -0.00000 0.00001 -0.00002 -0.00001 1.95070 A10 1.87513 -0.00000 0.00001 -0.00002 -0.00001 1.87512 A11 1.94199 0.00000 0.00001 -0.00000 0.00000 1.94199 A12 1.94050 -0.00000 -0.00000 0.00000 -0.00000 1.94049 A13 1.94031 -0.00000 -0.00000 0.00000 -0.00000 1.94031 A14 1.88030 -0.00000 0.00000 0.00000 0.00000 1.88030 A15 1.88032 -0.00000 0.00000 0.00000 0.00000 1.88032 A16 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A17 1.96863 0.00000 0.00000 -0.00001 -0.00000 1.96863 A18 1.90997 -0.00000 -0.00000 0.00000 -0.00000 1.90996 A19 1.91023 -0.00000 -0.00000 0.00000 -0.00000 1.91023 A20 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A21 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A22 1.85199 0.00000 0.00001 0.00000 0.00001 1.85200 A23 1.95972 -0.00000 0.00000 -0.00001 -0.00000 1.95971 A24 1.90147 0.00000 -0.00000 0.00001 0.00001 1.90148 A25 1.90281 -0.00000 -0.00001 0.00001 -0.00000 1.90281 A26 1.91804 -0.00000 0.00000 -0.00000 -0.00000 1.91803 A27 1.91881 0.00000 -0.00000 -0.00000 -0.00000 1.91881 A28 1.86021 0.00000 0.00001 -0.00000 0.00001 1.86021 A29 1.91155 0.00000 -0.00003 0.00005 0.00002 1.91158 A30 1.92780 -0.00000 0.00008 -0.00002 0.00006 1.92786 A31 1.91588 -0.00000 -0.00005 -0.00003 -0.00008 1.91580 A32 1.92454 0.00000 0.00007 0.00000 0.00007 1.92461 A33 1.91023 -0.00000 -0.00006 -0.00002 -0.00008 1.91014 A34 1.87348 -0.00000 -0.00000 0.00001 0.00001 1.87349 D1 0.25133 -0.00566 0.00000 0.00000 -0.00000 0.25133 D2 -2.92395 -0.00345 0.00006 0.00005 0.00010 -2.92384 D3 0.14390 0.00113 0.00126 0.00020 0.00146 0.14536 D4 2.26686 0.00113 0.00138 0.00023 0.00160 2.26847 D5 -1.95380 0.00112 0.00139 0.00021 0.00160 -1.95220 D6 -2.96326 -0.00112 0.00121 0.00015 0.00135 -2.96191 D7 -0.84030 -0.00112 0.00132 0.00018 0.00150 -0.83880 D8 1.22223 -0.00113 0.00133 0.00016 0.00149 1.22372 D9 3.04006 -0.00000 0.00058 -0.00081 -0.00023 3.03983 D10 0.91882 -0.00000 0.00059 -0.00084 -0.00025 0.91857 D11 -1.12174 -0.00000 0.00059 -0.00083 -0.00024 -1.12198 D12 3.13987 -0.00000 0.00003 -0.00006 -0.00003 3.13984 D13 1.01105 -0.00000 0.00003 -0.00005 -0.00003 1.01103 D14 -1.01258 -0.00000 0.00002 -0.00006 -0.00004 -1.01262 D15 -1.05657 0.00000 0.00002 -0.00002 -0.00000 -1.05657 D16 3.09780 0.00000 0.00001 -0.00002 -0.00000 3.09780 D17 1.07417 0.00000 0.00001 -0.00002 -0.00001 1.07415 D18 1.04766 -0.00000 0.00004 -0.00005 -0.00002 1.04764 D19 -1.08116 0.00000 0.00003 -0.00005 -0.00001 -1.08117 D20 -3.10479 -0.00000 0.00003 -0.00005 -0.00003 -3.10482 D21 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D22 -1.01118 -0.00000 0.00000 -0.00000 -0.00000 -1.01118 D23 1.01148 0.00000 0.00000 0.00000 0.00001 1.01149 D24 -1.04561 0.00000 0.00001 -0.00000 0.00000 -1.04561 D25 1.08479 -0.00000 0.00000 -0.00000 -0.00000 1.08479 D26 3.10746 0.00000 0.00001 -0.00000 0.00001 3.10746 D27 1.04573 -0.00000 0.00000 -0.00000 0.00000 1.04573 D28 -3.10705 -0.00000 -0.00000 -0.00000 -0.00000 -3.10706 D29 -1.08439 0.00000 0.00000 0.00000 0.00000 -1.08439 D30 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D31 -1.02143 0.00000 -0.00000 -0.00000 -0.00000 -1.02143 D32 1.02079 0.00000 0.00001 -0.00001 -0.00000 1.02079 D33 1.01194 -0.00000 0.00000 -0.00001 -0.00000 1.01194 D34 3.13130 0.00000 0.00000 -0.00000 -0.00000 3.13130 D35 -1.10967 0.00000 0.00001 -0.00001 0.00000 -1.10967 D36 -1.01026 -0.00000 -0.00001 -0.00001 -0.00001 -1.01027 D37 1.10910 0.00000 -0.00000 -0.00000 -0.00001 1.10910 D38 -3.13187 0.00000 0.00001 -0.00001 -0.00000 -3.13187 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002118 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-1.271295D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.108867 -0.126057 -0.015957 2 6 0 0.133420 -0.071152 1.193858 3 8 0 1.265312 -0.189078 1.927538 4 6 0 2.507481 -0.065727 1.198249 5 6 0 6.172217 0.028726 2.549832 6 6 0 5.019099 0.043268 1.541314 7 6 0 3.643156 -0.080284 2.209596 8 6 0 -1.073721 0.087471 2.089590 9 1 0 -1.983371 -0.002846 1.494777 10 1 0 -1.063045 -0.666191 2.882848 11 1 0 -1.049996 1.070700 2.572821 12 1 0 2.486250 0.865132 0.620304 13 1 0 2.588115 -0.893304 0.484864 14 1 0 3.591836 -1.011038 2.789950 15 1 0 3.497979 0.742046 2.922652 16 1 0 5.058372 0.971637 0.954333 17 1 0 5.151076 -0.777692 0.822750 18 1 0 7.141370 0.118201 2.046709 19 1 0 6.087129 0.859231 3.261082 20 1 0 6.180837 -0.903044 3.128223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211309 0.000000 3 O 2.262413 1.354021 0.000000 4 C 2.689105 2.374071 1.445704 0.000000 5 C 6.585701 6.189969 4.951001 3.907172 0.000000 6 C 5.154041 4.899355 3.780750 2.537282 1.531993 7 C 4.176887 3.653773 2.396984 1.520787 2.554172 8 C 2.424342 1.511517 2.360892 3.693638 7.260778 9 H 2.583593 2.139163 3.282667 4.501070 8.223610 10 H 3.173041 2.153668 2.561542 3.993380 7.276182 11 H 3.078467 2.146122 2.713684 3.979517 7.297027 12 H 2.653156 2.596421 2.076273 1.095888 4.243702 13 H 2.643135 2.684052 2.080157 1.095584 4.237927 14 H 4.559317 3.923205 2.613826 2.145448 2.792335 15 H 4.568929 3.869145 2.615731 2.146427 2.792735 16 H 5.161783 5.039835 4.084323 2.764537 2.162256 17 H 5.152856 5.080727 4.082424 2.763420 2.162372 18 H 7.332827 7.062193 5.885293 4.714514 1.095625 19 H 6.888352 6.370689 5.111478 4.233758 1.096747 20 H 6.881744 6.403520 5.110164 4.233137 1.096725 6 7 8 9 10 6 C 0.000000 7 C 1.534629 0.000000 8 C 6.117598 4.721384 0.000000 9 H 7.002776 5.672280 1.090607 0.000000 10 H 6.268614 4.790081 1.094248 1.792699 0.000000 11 H 6.241277 4.845861 1.095817 1.784900 1.764392 12 H 2.817630 2.181305 3.928989 4.636335 4.479012 13 H 2.811216 2.179177 4.116565 4.765640 4.374114 14 H 2.169732 1.098065 4.844031 5.811785 4.668561 15 H 2.170297 1.098067 4.692856 5.713046 4.773642 16 H 1.099071 2.164500 6.298660 7.129365 6.623700 17 H 1.098966 2.164150 6.411044 7.207797 6.547651 18 H 2.182905 3.507625 8.215260 9.142219 8.284131 19 H 2.182679 2.821580 7.296970 8.306381 7.320858 20 H 2.182528 2.821460 7.395167 8.374533 7.251906 11 12 13 14 15 11 H 0.000000 12 H 4.044703 0.000000 13 H 4.631709 1.766584 0.000000 14 H 5.091893 3.074035 2.516890 0.000000 15 H 4.573234 2.517846 3.073277 1.760603 0.000000 16 H 6.319927 2.595906 3.130587 3.074284 2.522264 17 H 6.703178 3.137060 2.587721 2.521023 3.074397 18 H 8.263324 4.925715 4.918804 3.798260 3.798783 19 H 7.173351 4.465430 4.798110 3.153785 2.613802 20 H 7.515922 4.802716 4.460392 2.613240 3.153777 16 17 18 19 20 16 H 0.000000 17 H 1.756718 0.000000 18 H 2.502102 2.502393 0.000000 19 H 2.528254 3.082398 1.770664 0.000000 20 H 3.082232 2.528108 1.770660 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9119242 0.7072384 0.6559598 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2600008313 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000000 0.000457 -0.000028 Rot= 1.000000 -0.000064 0.000001 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.333544732 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000640732 0.004731115 -0.000227921 2 6 -0.000955083 -0.008784291 0.000057153 3 8 0.000306249 0.007711552 0.000771998 4 6 0.000007801 -0.003656798 -0.000601310 5 6 0.000000457 -0.000000215 0.000000002 6 6 0.000000432 0.000000144 -0.000001219 7 6 -0.000000606 -0.000000536 0.000000662 8 6 0.000000527 0.000000145 0.000001658 9 1 -0.000000383 0.000000023 0.000000388 10 1 -0.000000254 -0.000000158 0.000000142 11 1 -0.000000194 -0.000000374 0.000000297 12 1 0.000000259 0.000000061 0.000000130 13 1 -0.000000089 -0.000000178 -0.000000376 14 1 0.000000308 -0.000000030 -0.000000284 15 1 -0.000000236 -0.000000176 -0.000000360 16 1 -0.000000094 0.000000046 0.000000150 17 1 -0.000000050 0.000000162 -0.000000173 18 1 0.000000075 -0.000000049 -0.000000268 19 1 0.000000079 -0.000000244 -0.000000193 20 1 0.000000072 -0.000000200 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008784291 RMS 0.001706931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005656075 RMS 0.000752365 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-08 DEPred=-1.27D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.71D-03 DXMaxT set to 4.13D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00037 0.00186 0.00237 0.00237 0.00248 Eigenvalues --- 0.03399 0.03481 0.04118 0.04245 0.04742 Eigenvalues --- 0.05389 0.05409 0.05653 0.06012 0.06255 Eigenvalues --- 0.06788 0.08150 0.08313 0.11262 0.12192 Eigenvalues --- 0.12407 0.13353 0.14755 0.15647 0.15911 Eigenvalues --- 0.16004 0.16106 0.16465 0.20896 0.21933 Eigenvalues --- 0.22386 0.23304 0.25258 0.26190 0.27503 Eigenvalues --- 0.28501 0.28983 0.31180 0.34274 0.34379 Eigenvalues --- 0.34749 0.34762 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34852 0.34908 0.35038 Eigenvalues --- 0.37860 0.42972 0.879851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.15464646D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99957 0.00474 -0.00432 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28904 0.00000 0.00000 -0.00000 -0.00000 2.28904 R2 2.55873 0.00000 -0.00000 0.00001 0.00001 2.55873 R3 2.85635 0.00000 -0.00000 0.00000 0.00000 2.85636 R4 2.73199 -0.00000 -0.00000 -0.00000 -0.00000 2.73198 R5 2.87387 -0.00000 -0.00000 -0.00000 -0.00000 2.87387 R6 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 R7 2.07035 0.00000 0.00000 0.00000 0.00000 2.07036 R8 2.89505 0.00000 -0.00000 0.00000 0.00000 2.89505 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 R12 2.90003 0.00000 -0.00000 0.00000 0.00000 2.90003 R13 2.07694 -0.00000 0.00000 -0.00000 -0.00000 2.07694 R14 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 R15 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 R16 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 R17 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R18 2.06783 -0.00000 0.00000 -0.00000 -0.00000 2.06783 R19 2.07079 -0.00000 -0.00000 -0.00000 -0.00000 2.07079 A1 2.15818 -0.00006 -0.00000 -0.00000 -0.00000 2.15817 A2 2.19007 0.00011 0.00000 0.00000 0.00000 2.19007 A3 1.93440 0.00002 -0.00000 -0.00000 -0.00000 1.93440 A4 2.02360 -0.00000 0.00000 -0.00000 -0.00000 2.02360 A5 1.88110 0.00000 -0.00000 0.00000 0.00000 1.88110 A6 1.89849 0.00000 0.00000 0.00000 0.00000 1.89850 A7 1.90420 -0.00000 0.00000 -0.00000 -0.00000 1.90420 A8 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A9 1.95070 -0.00000 -0.00000 -0.00000 -0.00000 1.95070 A10 1.87512 0.00000 -0.00000 -0.00000 -0.00000 1.87512 A11 1.94199 0.00000 -0.00000 0.00000 0.00000 1.94199 A12 1.94049 -0.00000 0.00000 -0.00000 -0.00000 1.94049 A13 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94030 A14 1.88030 -0.00000 -0.00000 0.00000 0.00000 1.88030 A15 1.88032 -0.00000 -0.00000 0.00000 0.00000 1.88032 A16 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A17 1.96863 0.00000 -0.00000 -0.00000 -0.00000 1.96863 A18 1.90996 -0.00000 0.00000 -0.00000 -0.00000 1.90996 A19 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A20 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A21 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A22 1.85200 0.00000 -0.00000 0.00000 0.00000 1.85200 A23 1.95971 -0.00000 -0.00000 -0.00000 -0.00000 1.95971 A24 1.90148 0.00000 0.00000 0.00000 0.00000 1.90148 A25 1.90281 -0.00000 0.00000 -0.00000 -0.00000 1.90280 A26 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91803 A27 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A28 1.86021 0.00000 -0.00000 0.00000 0.00000 1.86022 A29 1.91158 0.00000 0.00000 0.00000 0.00000 1.91158 A30 1.92786 0.00000 -0.00000 0.00000 0.00000 1.92786 A31 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A32 1.92461 -0.00000 -0.00000 -0.00000 -0.00000 1.92461 A33 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A34 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 D1 0.25133 -0.00566 -0.00000 0.00000 -0.00000 0.25133 D2 -2.92384 -0.00345 -0.00000 -0.00001 -0.00001 -2.92385 D3 0.14536 0.00112 -0.00001 -0.00000 -0.00002 0.14534 D4 2.26847 0.00112 -0.00002 -0.00000 -0.00002 2.26844 D5 -1.95220 0.00113 -0.00002 -0.00000 -0.00002 -1.95222 D6 -2.96191 -0.00112 -0.00001 0.00000 -0.00001 -2.96192 D7 -0.83880 -0.00113 -0.00002 0.00000 -0.00001 -0.83882 D8 1.22372 -0.00112 -0.00002 0.00000 -0.00001 1.22371 D9 3.03983 0.00000 -0.00001 0.00000 -0.00001 3.03982 D10 0.91857 0.00000 -0.00001 -0.00000 -0.00001 0.91857 D11 -1.12198 -0.00000 -0.00001 -0.00000 -0.00001 -1.12199 D12 3.13984 -0.00000 -0.00000 -0.00000 -0.00000 3.13984 D13 1.01103 -0.00000 -0.00000 -0.00000 -0.00000 1.01103 D14 -1.01262 -0.00000 -0.00000 -0.00000 -0.00000 -1.01262 D15 -1.05657 0.00000 -0.00000 0.00000 0.00000 -1.05657 D16 3.09780 0.00000 -0.00000 0.00000 0.00000 3.09780 D17 1.07415 0.00000 -0.00000 0.00000 0.00000 1.07416 D18 1.04764 -0.00000 -0.00000 0.00000 -0.00000 1.04764 D19 -1.08117 -0.00000 -0.00000 -0.00000 -0.00000 -1.08118 D20 -3.10482 -0.00000 -0.00000 -0.00000 -0.00000 -3.10482 D21 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D22 -1.01118 -0.00000 -0.00000 0.00000 0.00000 -1.01118 D23 1.01149 0.00000 -0.00000 0.00000 0.00000 1.01149 D24 -1.04561 0.00000 -0.00000 0.00000 0.00000 -1.04561 D25 1.08479 -0.00000 -0.00000 0.00000 0.00000 1.08479 D26 3.10746 0.00000 -0.00000 0.00000 0.00000 3.10746 D27 1.04573 0.00000 -0.00000 0.00000 0.00000 1.04573 D28 -3.10706 -0.00000 0.00000 -0.00000 -0.00000 -3.10706 D29 -1.08439 -0.00000 -0.00000 0.00000 0.00000 -1.08438 D30 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14079 D31 -1.02143 0.00000 0.00000 0.00000 0.00000 -1.02143 D32 1.02079 0.00000 -0.00000 0.00001 0.00001 1.02079 D33 1.01194 -0.00000 -0.00000 0.00000 0.00000 1.01194 D34 3.13130 0.00000 -0.00000 0.00000 0.00000 3.13131 D35 -1.10967 0.00000 -0.00000 0.00001 0.00001 -1.10966 D36 -1.01027 -0.00000 0.00000 -0.00000 -0.00000 -1.01027 D37 1.10910 -0.00000 0.00000 0.00000 0.00000 1.10910 D38 -3.13187 0.00000 -0.00000 0.00001 0.00001 -3.13187 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.021095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2113 -DE/DX = 0.0 ! ! R2 R(2,3) 1.354 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4457 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0959 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6544 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.4817 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 110.8331 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9437 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7791 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.7757 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1025 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.9199 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.7668 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4366 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2679 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.182 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1713 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7334 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7346 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5747 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7944 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4329 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4481 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4275 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4062 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1116 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2832 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9467 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0228 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.8953 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9396 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5824 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.5252 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.4585 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.767 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.272 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.4431 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3431 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 14.4 -DE/DX = -0.0057 ! ! D2 D(8,2,3,4) -167.5239 -DE/DX = -0.0035 ! ! D3 D(1,2,8,9) 8.3283 -DE/DX = 0.0011 ! ! D4 D(1,2,8,10) 129.9735 -DE/DX = 0.0011 ! ! D5 D(1,2,8,11) -111.8526 -DE/DX = 0.0011 ! ! D6 D(3,2,8,9) -169.705 -DE/DX = -0.0011 ! ! D7 D(3,2,8,10) -48.0598 -DE/DX = -0.0011 ! ! D8 D(3,2,8,11) 70.1141 -DE/DX = -0.0011 ! ! D9 D(2,3,4,7) 174.1694 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 52.6304 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -64.285 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.8998 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9276 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0187 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.537 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4907 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5445 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0255 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.9467 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.893 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9995 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9365 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.954 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.909 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1539 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0445 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9158 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0213 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1307 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9543 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5236 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4868 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9797 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4105 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5792 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8842 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5465 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01369849 RMS(Int)= 0.00405530 Iteration 2 RMS(Cart)= 0.00016091 RMS(Int)= 0.00405375 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00405375 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405375 Iteration 1 RMS(Cart)= 0.00518888 RMS(Int)= 0.00153468 Iteration 2 RMS(Cart)= 0.00196466 RMS(Int)= 0.00170558 Iteration 3 RMS(Cart)= 0.00074352 RMS(Int)= 0.00184599 Iteration 4 RMS(Cart)= 0.00028134 RMS(Int)= 0.00190729 Iteration 5 RMS(Cart)= 0.00010645 RMS(Int)= 0.00193151 Iteration 6 RMS(Cart)= 0.00004028 RMS(Int)= 0.00194082 Iteration 7 RMS(Cart)= 0.00001524 RMS(Int)= 0.00194436 Iteration 8 RMS(Cart)= 0.00000577 RMS(Int)= 0.00194570 Iteration 9 RMS(Cart)= 0.00000218 RMS(Int)= 0.00194621 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00194640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.098720 -0.186674 -0.014697 2 6 0 0.132931 -0.087755 1.192136 3 8 0 1.265415 -0.209704 1.924250 4 6 0 2.506910 -0.067304 1.197276 5 6 0 6.170729 0.029758 2.551166 6 6 0 5.017725 0.052402 1.542662 7 6 0 3.642469 -0.090116 2.208603 8 6 0 -1.068600 0.103103 2.089163 9 1 0 -1.981815 0.003398 1.501344 10 1 0 -1.059167 -0.629284 2.902153 11 1 0 -1.035677 1.098661 2.545949 12 1 0 2.479868 0.872146 0.633635 13 1 0 2.592944 -0.883343 0.471325 14 1 0 3.596968 -1.029959 2.774635 15 1 0 3.491928 0.720273 2.934122 16 1 0 5.051197 0.989886 0.969967 17 1 0 5.155056 -0.756614 0.811649 18 1 0 7.139386 0.133089 2.049735 19 1 0 6.080224 0.848727 3.275026 20 1 0 6.185171 -0.910692 3.115233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211363 0.000000 3 O 2.263011 1.354025 0.000000 4 C 2.698612 2.374073 1.445711 0.000000 5 C 6.595436 6.189974 4.951007 3.907173 0.000000 6 C 5.165184 4.899360 3.780759 2.537284 1.531996 7 C 4.184560 3.653775 2.396987 1.520788 2.554176 8 C 2.423392 1.511542 2.360650 3.689007 7.254426 9 H 2.581304 2.139174 3.281579 4.499568 8.219902 10 H 3.169324 2.153720 2.556565 3.992409 7.268351 11 H 3.081534 2.146168 2.719072 3.965894 7.285249 12 H 2.685386 2.596430 2.076291 1.095897 4.243701 13 H 2.634904 2.684063 2.080171 1.095594 4.237928 14 H 4.552937 3.923214 2.613831 2.145458 2.792344 15 H 4.586060 3.869145 2.615733 2.146432 2.792748 16 H 5.184678 5.039843 4.084338 2.764546 2.162264 17 H 5.155018 5.080737 4.082438 2.763428 2.162381 18 H 7.344053 7.062200 5.885303 4.714518 1.095631 19 H 6.904543 6.370693 5.111483 4.233761 1.096757 20 H 6.882263 6.403526 5.110169 4.233139 1.096735 6 7 8 9 10 6 C 0.000000 7 C 1.534639 0.000000 8 C 6.111021 4.716542 0.000000 9 H 6.999833 5.669350 1.090612 0.000000 10 H 6.264305 4.783000 1.094273 1.792717 0.000000 11 H 6.224541 4.838599 1.095844 1.784931 1.764434 12 H 2.817628 2.181311 3.911728 4.627554 4.463769 13 H 2.811217 2.179185 4.122788 4.772386 4.394472 14 H 2.169750 1.098074 4.849868 5.814801 4.675082 15 H 2.170316 1.098076 4.679024 5.703387 4.747082 16 H 1.099080 2.164518 6.284178 7.121712 6.609962 17 H 1.098976 2.164168 6.411322 7.210286 6.557666 18 H 2.182907 3.507633 8.208136 9.138592 8.277929 19 H 2.182687 2.821584 7.284772 8.298012 7.300305 20 H 2.182536 2.821464 7.395796 8.374955 7.252933 11 12 13 14 15 11 H 0.000000 12 H 4.008405 0.000000 13 H 4.625937 1.766599 0.000000 14 H 5.103402 3.074053 2.516902 0.000000 15 H 4.559940 2.517851 3.073292 1.760620 0.000000 16 H 6.288528 2.595904 3.130597 3.074310 2.522284 17 H 6.691413 3.137065 2.587720 2.521046 3.074425 18 H 8.246831 4.925714 4.918806 3.798274 3.798800 19 H 7.157518 4.465430 4.798117 3.153794 2.613808 20 H 7.516797 4.802720 4.460392 2.613241 3.153793 16 17 18 19 20 16 H 0.000000 17 H 1.756734 0.000000 18 H 2.502106 2.502398 0.000000 19 H 2.528264 3.082415 1.770678 0.000000 20 H 3.082249 2.528118 1.770675 1.769775 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8960017 0.7069520 0.6559875 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2118430251 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002222 -0.057255 -0.001018 Rot= 0.999983 0.005744 -0.000026 -0.000560 Ang= 0.66 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332893377 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001230030 0.006445178 -0.000330605 2 6 -0.002280524 -0.012587070 0.000259323 3 8 0.000799541 0.009896122 0.000943469 4 6 0.000132445 -0.004749544 -0.000818934 5 6 0.000004254 0.000006067 0.000004695 6 6 0.000010874 -0.000023381 -0.000002650 7 6 0.000047117 0.000111162 -0.000054915 8 6 -0.000010338 0.000723212 -0.000108038 9 1 -0.000012923 0.000019785 0.000005031 10 1 0.000132259 -0.000012345 -0.000058065 11 1 -0.000103053 0.000002280 0.000116335 12 1 0.000000001 0.000125189 0.000033047 13 1 0.000094878 0.000034435 0.000044067 14 1 -0.000039433 0.000004040 -0.000040601 15 1 -0.000002198 -0.000010678 0.000004566 16 1 0.000007707 0.000004843 0.000000846 17 1 -0.000006948 0.000009883 0.000009539 18 1 -0.000004048 -0.000001190 0.000002498 19 1 0.000002104 -0.000004529 -0.000002276 20 1 -0.000001745 0.000006543 -0.000007332 ------------------------------------------------------------------- Cartesian Forces: Max 0.012587070 RMS 0.002345938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007215204 RMS 0.000968346 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00037 0.00186 0.00237 0.00237 0.00248 Eigenvalues --- 0.03399 0.03481 0.04118 0.04249 0.04742 Eigenvalues --- 0.05389 0.05409 0.05653 0.06012 0.06255 Eigenvalues --- 0.06788 0.08150 0.08313 0.11262 0.12192 Eigenvalues --- 0.12407 0.13353 0.14755 0.15647 0.15911 Eigenvalues --- 0.16004 0.16106 0.16465 0.20896 0.21933 Eigenvalues --- 0.22386 0.23295 0.25251 0.26189 0.27502 Eigenvalues --- 0.28501 0.28983 0.31174 0.34274 0.34379 Eigenvalues --- 0.34749 0.34762 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34852 0.34908 0.35038 Eigenvalues --- 0.37856 0.42972 0.879851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.45343351D-05 EMin= 3.69121597D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960960 RMS(Int)= 0.00005235 Iteration 2 RMS(Cart)= 0.00014144 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000607 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28914 -0.00023 0.00000 -0.00041 -0.00041 2.28873 R2 2.55874 0.00045 0.00000 0.00136 0.00136 2.56010 R3 2.85640 0.00006 0.00000 -0.00007 -0.00007 2.85633 R4 2.73200 0.00018 0.00000 0.00021 0.00021 2.73220 R5 2.87387 -0.00004 0.00000 -0.00005 -0.00005 2.87383 R6 2.07094 0.00009 0.00000 0.00017 0.00017 2.07112 R7 2.07037 -0.00005 0.00000 -0.00003 -0.00003 2.07034 R8 2.89505 -0.00000 0.00000 0.00005 0.00005 2.89510 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07257 -0.00000 0.00000 -0.00002 -0.00002 2.07255 R11 2.07253 -0.00001 0.00000 -0.00003 -0.00003 2.07250 R12 2.90005 0.00001 0.00000 0.00008 0.00008 2.90013 R13 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 R14 2.07676 -0.00001 0.00000 -0.00005 -0.00005 2.07671 R15 2.07506 -0.00002 0.00000 -0.00004 -0.00004 2.07502 R16 2.07506 -0.00000 0.00000 -0.00006 -0.00006 2.07501 R17 2.06096 0.00001 0.00000 0.00008 0.00008 2.06103 R18 2.06788 -0.00003 0.00000 -0.00007 -0.00007 2.06781 R19 2.07085 0.00005 0.00000 0.00005 0.00005 2.07089 A1 2.15909 -0.00042 0.00000 -0.00090 -0.00093 2.15815 A2 2.18841 0.00039 0.00000 0.00116 0.00113 2.18954 A3 1.93408 0.00021 0.00000 0.00053 0.00050 1.93457 A4 2.02359 0.00020 0.00000 0.00037 0.00037 2.02396 A5 1.88110 0.00006 0.00000 0.00012 0.00012 1.88121 A6 1.89850 -0.00004 0.00000 -0.00038 -0.00038 1.89812 A7 1.90420 0.00007 0.00000 0.00101 0.00101 1.90521 A8 1.95337 -0.00008 0.00000 -0.00047 -0.00047 1.95290 A9 1.95070 -0.00006 0.00000 -0.00063 -0.00063 1.95006 A10 1.87512 0.00006 0.00000 0.00039 0.00039 1.87552 A11 1.94198 0.00000 0.00000 0.00002 0.00002 1.94200 A12 1.94049 0.00000 0.00000 0.00000 0.00000 1.94049 A13 1.94030 -0.00000 0.00000 -0.00004 -0.00004 1.94027 A14 1.88031 -0.00000 0.00000 -0.00000 -0.00000 1.88030 A15 1.88033 0.00000 0.00000 0.00000 0.00000 1.88033 A16 1.87753 0.00000 0.00000 0.00001 0.00001 1.87754 A17 1.96863 0.00000 0.00000 -0.00002 -0.00002 1.96860 A18 1.90996 -0.00001 0.00000 -0.00005 -0.00005 1.90991 A19 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 A20 1.90987 0.00001 0.00000 0.00006 0.00006 1.90993 A21 1.90950 -0.00001 0.00000 -0.00001 -0.00001 1.90949 A22 1.85200 0.00000 0.00000 0.00004 0.00004 1.85204 A23 1.95970 0.00004 0.00000 0.00014 0.00014 1.95984 A24 1.90148 -0.00006 0.00000 -0.00030 -0.00030 1.90118 A25 1.90280 -0.00000 0.00000 -0.00015 -0.00015 1.90266 A26 1.91804 0.00001 0.00000 0.00001 0.00001 1.91805 A27 1.91881 -0.00001 0.00000 0.00023 0.00023 1.91904 A28 1.86022 0.00001 0.00000 0.00006 0.00006 1.86028 A29 1.91156 0.00003 0.00000 0.00061 0.00061 1.91216 A30 1.92788 -0.00026 0.00000 -0.00024 -0.00024 1.92764 A31 1.91580 0.00025 0.00000 -0.00028 -0.00028 1.91552 A32 1.92460 0.00007 0.00000 0.00037 0.00037 1.92497 A33 1.91015 -0.00007 0.00000 -0.00030 -0.00030 1.90985 A34 1.87349 -0.00003 0.00000 -0.00018 -0.00018 1.87331 D1 0.31416 -0.00722 0.00000 0.00000 0.00000 0.31416 D2 -2.88557 -0.00379 0.00000 0.01433 0.01432 -2.87125 D3 0.13285 0.00177 0.00000 0.01844 0.01844 0.15129 D4 2.25594 0.00172 0.00000 0.01915 0.01915 2.27509 D5 -1.96471 0.00168 0.00000 0.01861 0.01861 -1.94610 D6 -2.94942 -0.00169 0.00000 0.00390 0.00390 -2.94553 D7 -0.82633 -0.00174 0.00000 0.00461 0.00460 -0.82173 D8 1.23621 -0.00178 0.00000 0.00407 0.00406 1.24027 D9 3.03982 -0.00006 0.00000 -0.01826 -0.01826 3.02156 D10 0.91857 0.00003 0.00000 -0.01754 -0.01754 0.90103 D11 -1.12199 -0.00006 0.00000 -0.01836 -0.01836 -1.14035 D12 3.13984 0.00005 0.00000 0.00004 0.00004 3.13989 D13 1.01103 0.00004 0.00000 0.00015 0.00015 1.01117 D14 -1.01262 0.00006 0.00000 0.00032 0.00032 -1.01230 D15 -1.05657 -0.00002 0.00000 -0.00063 -0.00063 -1.05720 D16 3.09780 -0.00002 0.00000 -0.00053 -0.00053 3.09727 D17 1.07415 -0.00000 0.00000 -0.00036 -0.00036 1.07380 D18 1.04764 -0.00004 0.00000 -0.00090 -0.00090 1.04674 D19 -1.08117 -0.00004 0.00000 -0.00080 -0.00080 -1.08197 D20 -3.10482 -0.00002 0.00000 -0.00063 -0.00063 -3.10545 D21 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D22 -1.01118 0.00000 0.00000 0.00004 0.00004 -1.01114 D23 1.01149 -0.00000 0.00000 0.00006 0.00006 1.01155 D24 -1.04561 -0.00000 0.00000 0.00004 0.00004 -1.04557 D25 1.08479 0.00000 0.00000 0.00005 0.00005 1.08484 D26 3.10746 0.00000 0.00000 0.00007 0.00007 3.10753 D27 1.04573 -0.00000 0.00000 0.00003 0.00003 1.04576 D28 -3.10706 0.00000 0.00000 0.00005 0.00005 -3.10701 D29 -1.08438 0.00000 0.00000 0.00006 0.00006 -1.08432 D30 -3.14079 0.00002 0.00000 0.00027 0.00027 -3.14053 D31 -1.02143 -0.00002 0.00000 -0.00002 -0.00002 -1.02144 D32 1.02080 -0.00000 0.00000 0.00020 0.00020 1.02100 D33 1.01194 0.00002 0.00000 0.00031 0.00031 1.01225 D34 3.13131 -0.00001 0.00000 0.00003 0.00003 3.13134 D35 -1.10965 -0.00000 0.00000 0.00025 0.00025 -1.10941 D36 -1.01027 0.00002 0.00000 0.00024 0.00024 -1.01004 D37 1.10909 -0.00001 0.00000 -0.00005 -0.00005 1.10905 D38 -3.13187 -0.00000 0.00000 0.00017 0.00017 -3.13170 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.037627 0.001800 NO RMS Displacement 0.009629 0.001200 NO Predicted change in Energy=-1.235335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.097225 -0.170639 -0.017042 2 6 0 0.131915 -0.091523 1.191017 3 8 0 1.265310 -0.229616 1.920180 4 6 0 2.506924 -0.079799 1.194685 5 6 0 6.168750 0.036151 2.552750 6 6 0 5.016790 0.053583 1.542910 7 6 0 3.641535 -0.097096 2.207148 8 6 0 -1.065626 0.108931 2.091212 9 1 0 -1.981526 0.018307 1.506031 10 1 0 -1.060175 -0.624201 2.903518 11 1 0 -1.022477 1.103698 2.548931 12 1 0 2.475251 0.860434 0.632413 13 1 0 2.599314 -0.894432 0.467962 14 1 0 3.600476 -1.037744 2.772139 15 1 0 3.485463 0.711715 2.933215 16 1 0 5.045895 0.991838 0.971241 17 1 0 5.159346 -0.753920 0.811263 18 1 0 7.137416 0.145281 2.052580 19 1 0 6.072945 0.853834 3.277366 20 1 0 6.187631 -0.904802 3.115815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211144 0.000000 3 O 2.262903 1.354744 0.000000 4 C 2.698738 2.375041 1.445819 0.000000 5 C 6.596212 6.189830 4.951212 3.907270 0.000000 6 C 5.165835 4.899683 3.781023 2.537416 1.532022 7 C 4.185041 3.653763 2.397156 1.520764 2.554215 8 C 2.423864 1.511502 2.361595 3.688156 7.249450 9 H 2.583923 2.139610 3.282519 4.500305 8.217235 10 H 3.174108 2.153482 2.555491 3.992578 7.267494 11 H 3.076018 2.145951 2.721585 3.961227 7.270035 12 H 2.672062 2.590267 2.076177 1.095989 4.243710 13 H 2.649444 2.693608 2.080981 1.095576 4.237122 14 H 4.561159 3.927620 2.613791 2.145198 2.792385 15 H 4.578508 3.863513 2.615612 2.146281 2.793057 16 H 5.178552 5.036782 4.084759 2.764906 2.162247 17 H 5.162498 5.085081 4.082660 2.763475 2.162380 18 H 7.344892 7.062252 5.885550 4.714668 1.095624 19 H 6.900138 6.367290 5.111670 4.233879 1.096746 20 H 6.888167 6.406088 5.110251 4.233081 1.096718 6 7 8 9 10 6 C 0.000000 7 C 1.534680 0.000000 8 C 6.107331 4.713094 0.000000 9 H 6.998503 5.667778 1.090652 0.000000 10 H 6.264196 4.782138 1.094236 1.792952 0.000000 11 H 6.211889 4.828222 1.095870 1.784794 1.764310 12 H 2.817700 2.181026 3.902649 4.619010 4.456602 13 H 2.810416 2.178701 4.132004 4.784848 4.404181 14 H 2.169779 1.098052 4.852941 5.820397 4.680806 15 H 2.170495 1.098047 4.667412 5.692596 4.737972 16 H 1.099079 2.164595 6.275711 7.114662 6.605253 17 H 1.098950 2.164178 6.413507 7.216031 6.563292 18 H 2.182939 3.507680 8.203214 9.136189 8.277481 19 H 2.182705 2.821593 7.274685 8.289164 7.294227 20 H 2.182521 2.821466 7.395080 8.377271 7.256342 11 12 13 14 15 11 H 0.000000 12 H 3.995788 0.000000 13 H 4.630369 1.766915 0.000000 14 H 5.099734 3.073701 2.516365 0.000000 15 H 4.541239 2.517209 3.072855 1.760619 0.000000 16 H 6.271105 2.596205 3.130026 3.074356 2.522451 17 H 6.684697 3.137275 2.586768 2.521045 3.074517 18 H 8.230964 4.925860 4.917966 3.798322 3.799095 19 H 7.137090 4.465335 4.797426 3.153795 2.614134 20 H 7.506070 4.802615 4.459513 2.613266 3.154073 16 17 18 19 20 16 H 0.000000 17 H 1.756740 0.000000 18 H 2.502081 2.502437 0.000000 19 H 2.528257 3.082402 1.770663 0.000000 20 H 3.082207 2.528062 1.770659 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8752772 0.7072540 0.6563102 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2031888632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000373 0.007242 -0.001552 Rot= 0.999999 -0.001714 0.000042 -0.000118 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.332905792 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000999142 0.005791764 -0.000383589 2 6 -0.001491751 -0.010752175 0.000222863 3 8 0.000418646 0.009445225 0.001071344 4 6 0.000033825 -0.004496892 -0.000899470 5 6 -0.000011291 0.000001848 -0.000003549 6 6 -0.000008373 -0.000001991 0.000021953 7 6 0.000018300 0.000011983 -0.000012773 8 6 0.000007832 -0.000021678 -0.000026940 9 1 0.000007592 0.000005821 0.000004367 10 1 0.000010801 0.000000179 0.000000881 11 1 0.000010439 0.000011709 0.000003802 12 1 -0.000002739 -0.000000091 -0.000001379 13 1 0.000004298 0.000005498 -0.000002787 14 1 -0.000003217 -0.000001457 -0.000000429 15 1 0.000011617 0.000000954 0.000012206 16 1 -0.000000986 0.000001307 -0.000002697 17 1 -0.000003149 -0.000000591 -0.000002264 18 1 -0.000001822 -0.000000275 -0.000002849 19 1 0.000000742 -0.000000207 0.000000978 20 1 0.000000092 -0.000000931 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.010752175 RMS 0.002098195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006965909 RMS 0.000926533 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-05 DEPred=-1.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 6.9441D-01 1.4388D-01 Trust test= 1.01D+00 RLast= 4.80D-02 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00184 0.00237 0.00237 0.00247 Eigenvalues --- 0.03399 0.03481 0.04112 0.04218 0.04742 Eigenvalues --- 0.05389 0.05410 0.05655 0.06013 0.06270 Eigenvalues --- 0.06783 0.08153 0.08313 0.11263 0.12192 Eigenvalues --- 0.12404 0.13352 0.14747 0.15648 0.15910 Eigenvalues --- 0.16003 0.16101 0.16481 0.20894 0.21933 Eigenvalues --- 0.22395 0.23297 0.25275 0.26201 0.27470 Eigenvalues --- 0.28501 0.28987 0.31223 0.34273 0.34378 Eigenvalues --- 0.34743 0.34762 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.34821 0.34851 0.34909 0.35037 Eigenvalues --- 0.37838 0.43076 0.879561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.14166529D-08 EMin= 3.70911549D-04 Quartic linear search produced a step of 0.01038. Iteration 1 RMS(Cart)= 0.00131045 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28873 -0.00002 -0.00000 -0.00002 -0.00003 2.28870 R2 2.56010 -0.00003 0.00001 -0.00005 -0.00003 2.56006 R3 2.85633 -0.00004 -0.00000 -0.00015 -0.00015 2.85617 R4 2.73220 0.00001 0.00000 0.00003 0.00003 2.73223 R5 2.87383 0.00001 -0.00000 0.00004 0.00004 2.87387 R6 2.07112 0.00000 0.00000 -0.00001 -0.00000 2.07112 R7 2.07034 -0.00000 -0.00000 0.00000 0.00000 2.07034 R8 2.89510 -0.00001 0.00000 -0.00005 -0.00005 2.89505 R9 2.07043 -0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07250 0.00000 -0.00000 0.00001 0.00001 2.07250 R12 2.90013 -0.00003 0.00000 -0.00012 -0.00012 2.90001 R13 2.07696 0.00000 -0.00000 0.00001 0.00001 2.07697 R14 2.07671 0.00000 -0.00000 0.00001 0.00001 2.07673 R15 2.07502 0.00000 -0.00000 0.00001 0.00001 2.07503 R16 2.07501 0.00001 -0.00000 0.00003 0.00003 2.07503 R17 2.06103 -0.00001 0.00000 -0.00003 -0.00003 2.06100 R18 2.06781 0.00000 -0.00000 0.00003 0.00003 2.06784 R19 2.07089 0.00001 0.00000 0.00001 0.00001 2.07091 A1 2.15815 -0.00012 -0.00001 -0.00011 -0.00012 2.15803 A2 2.18954 0.00021 0.00001 0.00018 0.00019 2.18973 A3 1.93457 0.00003 0.00001 -0.00007 -0.00007 1.93450 A4 2.02396 0.00002 0.00000 0.00010 0.00011 2.02406 A5 1.88121 -0.00001 0.00000 -0.00005 -0.00005 1.88116 A6 1.89812 0.00000 -0.00000 -0.00002 -0.00003 1.89809 A7 1.90521 0.00001 0.00001 0.00006 0.00007 1.90528 A8 1.95290 0.00000 -0.00000 0.00004 0.00004 1.95293 A9 1.95006 0.00000 -0.00001 0.00002 0.00002 1.95008 A10 1.87552 -0.00000 0.00000 -0.00005 -0.00004 1.87548 A11 1.94200 -0.00000 0.00000 -0.00002 -0.00002 1.94198 A12 1.94049 0.00000 0.00000 0.00003 0.00003 1.94052 A13 1.94027 0.00000 -0.00000 0.00001 0.00001 1.94028 A14 1.88030 0.00000 -0.00000 -0.00000 -0.00000 1.88030 A15 1.88033 0.00000 0.00000 -0.00000 -0.00000 1.88033 A16 1.87754 -0.00000 0.00000 -0.00001 -0.00001 1.87753 A17 1.96860 -0.00000 -0.00000 0.00000 0.00000 1.96861 A18 1.90991 0.00000 -0.00000 0.00002 0.00002 1.90993 A19 1.91022 0.00000 -0.00000 0.00003 0.00003 1.91025 A20 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A21 1.90949 -0.00000 -0.00000 -0.00002 -0.00002 1.90948 A22 1.85204 -0.00000 0.00000 -0.00004 -0.00004 1.85200 A23 1.95984 -0.00000 0.00000 0.00002 0.00002 1.95987 A24 1.90118 -0.00000 -0.00000 -0.00005 -0.00005 1.90112 A25 1.90266 0.00001 -0.00000 0.00014 0.00013 1.90279 A26 1.91805 0.00000 0.00000 -0.00001 -0.00001 1.91804 A27 1.91904 -0.00001 0.00000 -0.00004 -0.00004 1.91900 A28 1.86028 -0.00000 0.00000 -0.00006 -0.00006 1.86022 A29 1.91216 0.00001 0.00001 0.00010 0.00010 1.91227 A30 1.92764 -0.00001 -0.00000 -0.00022 -0.00022 1.92742 A31 1.91552 -0.00001 -0.00000 -0.00001 -0.00001 1.91552 A32 1.92497 0.00001 0.00000 -0.00001 -0.00001 1.92496 A33 1.90985 0.00000 -0.00000 0.00020 0.00019 1.91004 A34 1.87331 0.00001 -0.00000 -0.00006 -0.00006 1.87325 D1 0.31416 -0.00697 0.00000 0.00000 -0.00000 0.31416 D2 -2.87125 -0.00424 0.00015 -0.00019 -0.00005 -2.87129 D3 0.15129 0.00138 0.00019 -0.00298 -0.00279 0.14850 D4 2.27509 0.00139 0.00020 -0.00308 -0.00288 2.27221 D5 -1.94610 0.00138 0.00019 -0.00328 -0.00309 -1.94919 D6 -2.94553 -0.00139 0.00004 -0.00278 -0.00274 -2.94826 D7 -0.82173 -0.00138 0.00005 -0.00287 -0.00282 -0.82455 D8 1.24027 -0.00139 0.00004 -0.00308 -0.00304 1.23723 D9 3.02156 -0.00000 -0.00019 -0.00075 -0.00094 3.02062 D10 0.90103 -0.00000 -0.00018 -0.00076 -0.00094 0.90009 D11 -1.14035 -0.00000 -0.00019 -0.00072 -0.00091 -1.14127 D12 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13989 D13 1.01117 0.00000 0.00000 0.00003 0.00003 1.01120 D14 -1.01230 0.00000 0.00000 0.00006 0.00006 -1.01224 D15 -1.05720 -0.00000 -0.00001 -0.00004 -0.00005 -1.05725 D16 3.09727 -0.00000 -0.00001 -0.00001 -0.00001 3.09725 D17 1.07380 -0.00000 -0.00000 0.00002 0.00001 1.07381 D18 1.04674 -0.00000 -0.00001 -0.00005 -0.00006 1.04668 D19 -1.08197 -0.00000 -0.00001 -0.00002 -0.00003 -1.08201 D20 -3.10545 -0.00000 -0.00001 0.00000 -0.00000 -3.10545 D21 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D22 -1.01114 -0.00000 0.00000 -0.00002 -0.00002 -1.01116 D23 1.01155 0.00000 0.00000 -0.00004 -0.00003 1.01151 D24 -1.04557 -0.00000 0.00000 -0.00003 -0.00003 -1.04561 D25 1.08484 -0.00000 0.00000 -0.00002 -0.00002 1.08483 D26 3.10753 0.00000 0.00000 -0.00004 -0.00003 3.10750 D27 1.04576 0.00000 0.00000 -0.00002 -0.00002 1.04574 D28 -3.10701 -0.00000 0.00000 -0.00001 -0.00001 -3.10702 D29 -1.08432 0.00000 0.00000 -0.00002 -0.00002 -1.08435 D30 -3.14053 0.00000 0.00000 -0.00005 -0.00005 -3.14058 D31 -1.02144 -0.00000 -0.00000 -0.00011 -0.00011 -1.02155 D32 1.02100 -0.00001 0.00000 -0.00021 -0.00021 1.02079 D33 1.01225 0.00000 0.00000 -0.00008 -0.00008 1.01218 D34 3.13134 -0.00000 0.00000 -0.00013 -0.00013 3.13120 D35 -1.10941 -0.00001 0.00000 -0.00024 -0.00024 -1.10964 D36 -1.01004 0.00001 0.00000 -0.00003 -0.00002 -1.01006 D37 1.10905 0.00000 -0.00000 -0.00008 -0.00008 1.10897 D38 -3.13170 -0.00000 0.00000 -0.00019 -0.00018 -3.13188 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006469 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-3.045393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.097116 -0.170102 -0.017146 2 6 0 0.131849 -0.091379 1.190923 3 8 0 1.265283 -0.230076 1.919876 4 6 0 2.506938 -0.080436 1.194384 5 6 0 6.168523 0.036687 2.552900 6 6 0 5.016724 0.053425 1.542908 7 6 0 3.641450 -0.097111 2.207000 8 6 0 -1.065389 0.109075 2.091386 9 1 0 -1.981410 0.021731 1.505930 10 1 0 -1.061328 -0.626297 2.901694 11 1 0 -1.020232 1.102478 2.551884 12 1 0 2.475150 0.859532 0.631679 13 1 0 2.599536 -0.895356 0.468007 14 1 0 3.600419 -1.037533 2.772377 15 1 0 3.485280 0.711953 2.932784 16 1 0 5.045764 0.991383 0.970736 17 1 0 5.159477 -0.754428 0.811677 18 1 0 7.137233 0.145672 2.052783 19 1 0 6.072535 0.854743 3.277074 20 1 0 6.187465 -0.903961 3.116477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211130 0.000000 3 O 2.262801 1.354726 0.000000 4 C 2.698720 2.375117 1.445834 0.000000 5 C 6.596202 6.189735 4.951125 3.907235 0.000000 6 C 5.165876 4.899680 3.780976 2.537403 1.531994 7 C 4.185027 3.653730 2.397141 1.520785 2.554143 8 C 2.423895 1.511421 2.361456 3.688096 7.248981 9 H 2.583957 2.139600 3.282648 4.500308 8.216921 10 H 3.173284 2.153263 2.556184 3.993168 7.268559 11 H 3.076986 2.145879 2.720058 3.960179 7.267332 12 H 2.671361 2.589990 2.076168 1.095987 4.243721 13 H 2.650183 2.694154 2.081045 1.095579 4.237116 14 H 4.561470 3.927745 2.613733 2.145180 2.792361 15 H 4.578183 3.863278 2.615681 2.146408 2.792864 16 H 5.178231 5.036608 4.084711 2.764860 2.162238 17 H 5.162933 5.085322 4.082620 2.763456 2.162382 18 H 7.344900 7.062181 5.885460 4.714616 1.095624 19 H 6.899842 6.367018 5.111603 4.233868 1.096748 20 H 6.888431 6.406132 5.110171 4.233073 1.096721 6 7 8 9 10 6 C 0.000000 7 C 1.534619 0.000000 8 C 6.107047 4.712771 0.000000 9 H 6.998304 5.667643 1.090634 0.000000 10 H 6.265065 4.783174 1.094251 1.792944 0.000000 11 H 6.209942 4.825892 1.095877 1.784909 1.764290 12 H 2.817755 2.181067 3.902480 4.618133 4.457279 13 H 2.810408 2.178732 4.132301 4.785749 4.404219 14 H 2.169724 1.098057 4.852651 5.820889 4.681637 15 H 2.170422 1.098060 4.666905 5.691838 4.739570 16 H 1.099086 2.164547 6.275390 7.113919 6.606214 17 H 1.098956 2.164116 6.413442 7.216417 6.563764 18 H 2.182897 3.507595 8.202794 9.135867 8.278465 19 H 2.182700 2.821570 7.274052 8.288359 7.295642 20 H 2.182508 2.821409 7.394656 8.377427 7.257288 11 12 13 14 15 11 H 0.000000 12 H 3.995486 0.000000 13 H 4.629968 1.766888 0.000000 14 H 5.096928 3.073707 2.516366 0.000000 15 H 4.538417 2.517384 3.072964 1.760593 0.000000 16 H 6.269663 2.596228 3.129945 3.074318 2.522463 17 H 6.683204 3.137336 2.586748 2.520943 3.074459 18 H 8.228536 4.925865 4.917921 3.798268 3.798925 19 H 7.134046 4.465346 4.797439 3.153852 2.613965 20 H 7.503030 4.802646 4.459562 2.613246 3.153843 16 17 18 19 20 16 H 0.000000 17 H 1.756726 0.000000 18 H 2.502058 2.502407 0.000000 19 H 2.528265 3.082416 1.770664 0.000000 20 H 3.082209 2.528086 1.770659 1.769757 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8742647 0.7072985 0.6563435 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2083657849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000039 0.000229 -0.000135 Rot= 1.000000 -0.000038 0.000003 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332905820 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000971139 0.005789731 -0.000411694 2 6 -0.001437121 -0.010748027 0.000196630 3 8 0.000447379 0.009431353 0.001100064 4 6 0.000019636 -0.004471804 -0.000885181 5 6 0.000003117 -0.000000415 0.000001593 6 6 0.000000213 0.000000164 -0.000005826 7 6 -0.000003208 -0.000000952 0.000002174 8 6 -0.000002149 -0.000000758 -0.000001176 9 1 0.000000992 -0.000000098 0.000001822 10 1 0.000000226 0.000001487 0.000001772 11 1 -0.000000603 0.000000521 0.000001468 12 1 0.000000592 0.000000151 -0.000000312 13 1 0.000001709 0.000000064 0.000002711 14 1 -0.000001537 -0.000000770 -0.000000564 15 1 -0.000001476 -0.000000631 -0.000002354 16 1 0.000000778 0.000000253 0.000000689 17 1 0.000001456 0.000000334 0.000000468 18 1 -0.000000123 -0.000000108 -0.000000377 19 1 -0.000000607 -0.000000239 -0.000000962 20 1 -0.000000416 -0.000000255 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.010748027 RMS 0.002095230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006962541 RMS 0.000926063 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.78D-08 DEPred=-3.05D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 7.31D-03 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00040 0.00182 0.00237 0.00237 0.00249 Eigenvalues --- 0.03399 0.03481 0.04139 0.04205 0.04743 Eigenvalues --- 0.05389 0.05410 0.05661 0.06066 0.06225 Eigenvalues --- 0.06742 0.08195 0.08350 0.11305 0.12187 Eigenvalues --- 0.12467 0.13344 0.14717 0.15656 0.15936 Eigenvalues --- 0.16005 0.16111 0.16481 0.20887 0.21917 Eigenvalues --- 0.22410 0.22959 0.25117 0.26210 0.27923 Eigenvalues --- 0.28522 0.29160 0.31456 0.34235 0.34357 Eigenvalues --- 0.34680 0.34760 0.34809 0.34811 0.34813 Eigenvalues --- 0.34814 0.34822 0.34851 0.34908 0.35030 Eigenvalues --- 0.37636 0.42836 0.884191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.88696801D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.43407 0.56593 Iteration 1 RMS(Cart)= 0.00050631 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28870 0.00001 0.00001 -0.00001 0.00001 2.28871 R2 2.56006 -0.00000 0.00002 -0.00002 -0.00000 2.56006 R3 2.85617 0.00000 0.00009 -0.00008 0.00000 2.85617 R4 2.73223 -0.00000 -0.00002 0.00001 -0.00001 2.73223 R5 2.87387 -0.00000 -0.00002 0.00001 -0.00001 2.87386 R6 2.07112 0.00000 0.00000 -0.00001 -0.00000 2.07111 R7 2.07034 -0.00000 -0.00000 0.00000 0.00000 2.07034 R8 2.89505 0.00000 0.00003 -0.00002 0.00001 2.89505 R9 2.07043 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 R10 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 R11 2.07250 -0.00000 -0.00000 0.00000 -0.00000 2.07250 R12 2.90001 0.00001 0.00007 -0.00005 0.00002 2.90003 R13 2.07697 -0.00000 -0.00001 0.00001 -0.00000 2.07697 R14 2.07673 -0.00000 -0.00001 0.00000 -0.00000 2.07672 R15 2.07503 0.00000 -0.00001 0.00001 -0.00000 2.07503 R16 2.07503 -0.00000 -0.00001 0.00001 -0.00000 2.07503 R17 2.06100 -0.00000 0.00002 -0.00002 -0.00000 2.06100 R18 2.06784 0.00000 -0.00002 -0.00000 -0.00002 2.06782 R19 2.07091 0.00000 -0.00001 0.00003 0.00002 2.07093 A1 2.15803 -0.00009 0.00007 -0.00008 -0.00001 2.15802 A2 2.18973 0.00017 -0.00011 0.00012 0.00001 2.18975 A3 1.93450 0.00003 0.00004 -0.00003 0.00001 1.93451 A4 2.02406 -0.00001 -0.00006 0.00004 -0.00002 2.02405 A5 1.88116 0.00000 0.00003 -0.00003 0.00000 1.88116 A6 1.89809 0.00000 0.00002 0.00001 0.00003 1.89812 A7 1.90528 0.00000 -0.00004 0.00003 -0.00001 1.90528 A8 1.95293 0.00000 -0.00002 0.00003 0.00001 1.95295 A9 1.95008 -0.00000 -0.00001 -0.00003 -0.00003 1.95005 A10 1.87548 0.00000 0.00002 -0.00002 0.00000 1.87548 A11 1.94198 0.00000 0.00001 -0.00001 -0.00000 1.94198 A12 1.94052 -0.00000 -0.00001 0.00001 -0.00001 1.94051 A13 1.94028 -0.00000 -0.00001 0.00000 -0.00001 1.94028 A14 1.88030 0.00000 0.00000 0.00000 0.00000 1.88031 A15 1.88033 0.00000 0.00000 0.00000 0.00000 1.88033 A16 1.87753 0.00000 0.00001 0.00000 0.00001 1.87754 A17 1.96861 -0.00000 -0.00000 -0.00000 -0.00001 1.96860 A18 1.90993 -0.00000 -0.00001 0.00000 -0.00001 1.90992 A19 1.91025 -0.00000 -0.00002 0.00001 -0.00001 1.91024 A20 1.90993 0.00000 -0.00000 0.00000 0.00000 1.90993 A21 1.90948 0.00000 0.00001 -0.00000 0.00001 1.90948 A22 1.85200 0.00000 0.00002 -0.00001 0.00001 1.85201 A23 1.95987 0.00000 -0.00001 0.00001 -0.00000 1.95986 A24 1.90112 -0.00000 0.00003 -0.00004 -0.00001 1.90112 A25 1.90279 -0.00000 -0.00008 0.00006 -0.00001 1.90278 A26 1.91804 0.00000 0.00000 0.00000 0.00001 1.91805 A27 1.91900 0.00000 0.00002 -0.00002 0.00001 1.91900 A28 1.86022 0.00000 0.00003 -0.00002 0.00001 1.86023 A29 1.91227 0.00000 -0.00006 0.00007 0.00001 1.91228 A30 1.92742 0.00000 0.00012 -0.00003 0.00009 1.92751 A31 1.91552 0.00000 0.00000 -0.00010 -0.00009 1.91542 A32 1.92496 -0.00000 0.00000 0.00007 0.00008 1.92504 A33 1.91004 -0.00000 -0.00011 0.00001 -0.00010 1.90994 A34 1.87325 -0.00000 0.00003 -0.00002 0.00001 1.87326 D1 0.31416 -0.00696 0.00000 0.00000 -0.00000 0.31416 D2 -2.87129 -0.00425 0.00003 0.00013 0.00015 -2.87114 D3 0.14850 0.00139 0.00158 0.00019 0.00177 0.15027 D4 2.27221 0.00139 0.00163 0.00030 0.00193 2.27414 D5 -1.94919 0.00138 0.00175 0.00019 0.00194 -1.94724 D6 -2.94826 -0.00138 0.00155 0.00006 0.00161 -2.94666 D7 -0.82455 -0.00138 0.00160 0.00017 0.00177 -0.82278 D8 1.23723 -0.00138 0.00172 0.00007 0.00178 1.23902 D9 3.02062 0.00000 0.00053 -0.00092 -0.00039 3.02023 D10 0.90009 -0.00000 0.00053 -0.00095 -0.00042 0.89967 D11 -1.14127 -0.00000 0.00052 -0.00095 -0.00043 -1.14170 D12 3.13989 -0.00000 0.00000 -0.00010 -0.00010 3.13979 D13 1.01120 -0.00000 -0.00002 -0.00008 -0.00010 1.01110 D14 -1.01224 -0.00000 -0.00003 -0.00007 -0.00010 -1.01235 D15 -1.05725 0.00000 0.00003 -0.00009 -0.00006 -1.05731 D16 3.09725 0.00000 0.00001 -0.00007 -0.00006 3.09719 D17 1.07381 0.00000 -0.00001 -0.00006 -0.00006 1.07375 D18 1.04668 0.00000 0.00004 -0.00011 -0.00007 1.04661 D19 -1.08201 -0.00000 0.00002 -0.00009 -0.00007 -1.08208 D20 -3.10545 0.00000 0.00000 -0.00008 -0.00008 -3.10553 D21 -3.14159 0.00000 0.00002 -0.00002 -0.00000 3.14159 D22 -1.01116 0.00000 0.00001 -0.00002 -0.00001 -1.01117 D23 1.01151 -0.00000 0.00002 -0.00003 -0.00001 1.01151 D24 -1.04561 0.00000 0.00002 -0.00002 -0.00001 -1.04561 D25 1.08483 0.00000 0.00001 -0.00002 -0.00001 1.08482 D26 3.10750 -0.00000 0.00002 -0.00003 -0.00001 3.10749 D27 1.04574 0.00000 0.00001 -0.00002 -0.00001 1.04573 D28 -3.10702 0.00000 0.00000 -0.00001 -0.00001 -3.10703 D29 -1.08435 -0.00000 0.00001 -0.00002 -0.00001 -1.08435 D30 -3.14058 -0.00000 0.00003 -0.00003 -0.00000 -3.14058 D31 -1.02155 -0.00000 0.00006 -0.00007 -0.00001 -1.02156 D32 1.02079 0.00000 0.00012 -0.00011 0.00001 1.02080 D33 1.01218 0.00000 0.00004 -0.00004 0.00000 1.01218 D34 3.13120 -0.00000 0.00008 -0.00008 -0.00000 3.13120 D35 -1.10964 0.00000 0.00013 -0.00011 0.00002 -1.10962 D36 -1.01006 -0.00000 0.00001 -0.00003 -0.00001 -1.01007 D37 1.10897 -0.00000 0.00005 -0.00007 -0.00002 1.10895 D38 -3.13188 0.00000 0.00010 -0.00010 0.00000 -3.13188 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.756717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.097142 -0.169345 -0.017227 2 6 0 0.131864 -0.091252 1.190888 3 8 0 1.265284 -0.230426 1.919769 4 6 0 2.506937 -0.080509 1.194337 5 6 0 6.168486 0.036643 2.552940 6 6 0 5.016709 0.053434 1.542920 7 6 0 3.641423 -0.097244 2.206973 8 6 0 -1.065334 0.109050 2.091441 9 1 0 -1.981423 0.020469 1.506278 10 1 0 -1.060509 -0.625450 2.902520 11 1 0 -1.020867 1.102992 2.550868 12 1 0 2.475069 0.859539 0.631774 13 1 0 2.599662 -0.895311 0.467844 14 1 0 3.600416 -1.037733 2.772241 15 1 0 3.485189 0.711735 2.932835 16 1 0 5.045719 0.991459 0.970858 17 1 0 5.159528 -0.754333 0.811608 18 1 0 7.137202 0.145726 2.052858 19 1 0 6.072435 0.854620 3.277193 20 1 0 6.187452 -0.904065 3.116416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211134 0.000000 3 O 2.262795 1.354724 0.000000 4 C 2.698684 2.375100 1.445832 0.000000 5 C 6.596167 6.189697 4.951123 3.907232 0.000000 6 C 5.165833 4.899650 3.780976 2.537401 1.531997 7 C 4.184996 3.653692 2.397136 1.520779 2.554147 8 C 2.423908 1.511423 2.361460 3.688068 7.248887 9 H 2.584091 2.139611 3.282534 4.500320 8.216859 10 H 3.173817 2.153325 2.555613 3.992684 7.267664 11 H 3.076344 2.145822 2.720803 3.960587 7.268005 12 H 2.671019 2.589830 2.076183 1.095985 4.243745 13 H 2.650458 2.694314 2.081040 1.095579 4.237059 14 H 4.561597 3.927767 2.613675 2.145170 2.792375 15 H 4.577995 3.863154 2.615712 2.146393 2.792875 16 H 5.178050 5.036531 4.084743 2.764864 2.162236 17 H 5.163035 5.085364 4.082602 2.763469 2.162377 18 H 7.344860 7.062146 5.885459 4.714615 1.095624 19 H 6.899698 6.366924 5.111616 4.233855 1.096748 20 H 6.888498 6.406127 5.110136 4.233063 1.096720 6 7 8 9 10 6 C 0.000000 7 C 1.534628 0.000000 8 C 6.106980 4.712691 0.000000 9 H 6.998305 5.667559 1.090633 0.000000 10 H 6.264342 4.782358 1.094242 1.792982 0.000000 11 H 6.210463 4.826569 1.095888 1.784850 1.764297 12 H 2.817787 2.181071 3.902347 4.618345 4.456658 13 H 2.810342 2.178703 4.132433 4.785743 4.404240 14 H 2.169737 1.098057 4.852610 5.820600 4.680938 15 H 2.170432 1.098058 4.666737 5.691815 4.738392 16 H 1.099085 2.164557 6.275294 7.114086 6.605433 17 H 1.098955 2.164129 6.413447 7.216375 6.563337 18 H 2.182898 3.507600 8.202708 9.135850 8.277627 19 H 2.182696 2.821566 7.273900 8.288339 7.294510 20 H 2.182506 2.821402 7.394584 8.377220 7.256467 11 12 13 14 15 11 H 0.000000 12 H 3.995467 0.000000 13 H 4.630381 1.766889 0.000000 14 H 5.097839 3.073703 2.516354 0.000000 15 H 4.539110 2.517355 3.072937 1.760598 0.000000 16 H 6.269955 2.596271 3.129875 3.074330 2.522470 17 H 6.683708 3.137394 2.586689 2.520957 3.074470 18 H 8.229122 4.925900 4.917855 3.798281 3.798937 19 H 7.134715 4.465345 4.797380 3.153863 2.613969 20 H 7.503864 4.802659 4.459512 2.613250 3.153844 16 17 18 19 20 16 H 0.000000 17 H 1.756730 0.000000 18 H 2.502057 2.502399 0.000000 19 H 2.528251 3.082408 1.770666 0.000000 20 H 3.082204 2.528079 1.770661 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8739233 0.7073104 0.6563541 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2091270785 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000018 0.000648 -0.000042 Rot= 1.000000 -0.000091 0.000002 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332905838 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000967672 0.005787763 -0.000401415 2 6 -0.001437213 -0.010744848 0.000186667 3 8 0.000447991 0.009433054 0.001104060 4 6 0.000022812 -0.004475021 -0.000888745 5 6 0.000001109 -0.000000087 0.000000202 6 6 -0.000000564 -0.000000054 -0.000000652 7 6 0.000000161 0.000000019 0.000000119 8 6 0.000000049 0.000000092 0.000000158 9 1 -0.000000851 0.000000067 0.000000352 10 1 -0.000000301 -0.000000155 -0.000000084 11 1 -0.000000092 -0.000000325 0.000000184 12 1 -0.000000756 -0.000000082 0.000000252 13 1 -0.000000289 0.000000477 0.000000347 14 1 -0.000000179 -0.000000299 -0.000000196 15 1 0.000000091 -0.000000331 -0.000000165 16 1 0.000000035 0.000000116 -0.000000027 17 1 0.000000027 0.000000218 -0.000000251 18 1 0.000000118 -0.000000096 -0.000000184 19 1 0.000000112 -0.000000309 -0.000000177 20 1 0.000000068 -0.000000199 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744848 RMS 0.002095099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961371 RMS 0.000925909 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-08 DEPred=-1.76D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 4.49D-03 DXMaxT set to 4.13D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00042 0.00173 0.00237 0.00237 0.00249 Eigenvalues --- 0.03399 0.03481 0.04137 0.04223 0.04743 Eigenvalues --- 0.05389 0.05410 0.05661 0.06066 0.06208 Eigenvalues --- 0.06761 0.08195 0.08342 0.11344 0.12183 Eigenvalues --- 0.12464 0.13325 0.14726 0.15643 0.15944 Eigenvalues --- 0.16005 0.16136 0.16471 0.20908 0.21927 Eigenvalues --- 0.22425 0.23608 0.25137 0.26199 0.27958 Eigenvalues --- 0.28520 0.29175 0.31521 0.34271 0.34364 Eigenvalues --- 0.34674 0.34765 0.34809 0.34810 0.34813 Eigenvalues --- 0.34815 0.34825 0.34851 0.34910 0.35018 Eigenvalues --- 0.37579 0.42908 0.884231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.80684371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01847 0.02941 -0.04787 Iteration 1 RMS(Cart)= 0.00005637 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28871 -0.00000 -0.00000 0.00000 -0.00000 2.28871 R2 2.56006 0.00000 -0.00000 0.00000 0.00000 2.56006 R3 2.85617 0.00000 -0.00001 0.00001 0.00000 2.85618 R4 2.73223 0.00000 0.00000 0.00000 0.00000 2.73223 R5 2.87386 0.00000 0.00000 -0.00000 0.00000 2.87386 R6 2.07111 -0.00000 -0.00000 -0.00000 -0.00000 2.07111 R7 2.07034 -0.00000 0.00000 -0.00000 -0.00000 2.07034 R8 2.89505 0.00000 -0.00000 0.00001 0.00000 2.89506 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 R12 2.90003 0.00000 -0.00001 0.00001 0.00000 2.90003 R13 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 R14 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 R15 2.07503 0.00000 0.00000 -0.00000 0.00000 2.07503 R16 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 R17 2.06100 0.00000 -0.00000 0.00000 0.00000 2.06100 R18 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R19 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 A1 2.15802 -0.00009 -0.00001 0.00001 0.00000 2.15802 A2 2.18975 0.00016 0.00001 -0.00002 -0.00001 2.18974 A3 1.93451 0.00004 -0.00000 0.00001 0.00001 1.93451 A4 2.02405 0.00000 0.00000 -0.00000 0.00000 2.02405 A5 1.88116 0.00000 -0.00000 0.00000 0.00000 1.88117 A6 1.89812 -0.00000 -0.00000 -0.00000 -0.00000 1.89811 A7 1.90528 -0.00000 0.00000 -0.00001 -0.00000 1.90527 A8 1.95295 0.00000 0.00000 0.00000 0.00001 1.95295 A9 1.95005 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A10 1.87548 -0.00000 -0.00000 0.00000 0.00000 1.87548 A11 1.94198 0.00000 -0.00000 0.00000 0.00000 1.94198 A12 1.94051 -0.00000 0.00000 -0.00000 -0.00000 1.94051 A13 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A14 1.88031 -0.00000 0.00000 -0.00000 -0.00000 1.88031 A15 1.88033 -0.00000 -0.00000 -0.00000 -0.00000 1.88033 A16 1.87754 0.00000 -0.00000 0.00000 0.00000 1.87754 A17 1.96860 0.00000 0.00000 0.00000 0.00000 1.96860 A18 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A19 1.91024 -0.00000 0.00000 -0.00000 -0.00000 1.91024 A20 1.90993 -0.00000 0.00000 -0.00000 0.00000 1.90993 A21 1.90948 -0.00000 -0.00000 0.00000 0.00000 1.90949 A22 1.85201 0.00000 -0.00000 0.00000 0.00000 1.85201 A23 1.95986 0.00000 0.00000 0.00000 0.00000 1.95986 A24 1.90112 -0.00000 -0.00000 0.00000 -0.00000 1.90112 A25 1.90278 -0.00000 0.00001 -0.00001 -0.00000 1.90278 A26 1.91805 -0.00000 -0.00000 0.00000 0.00000 1.91805 A27 1.91900 -0.00000 -0.00000 0.00000 -0.00000 1.91900 A28 1.86023 0.00000 -0.00000 0.00000 0.00000 1.86023 A29 1.91228 0.00000 0.00001 -0.00000 0.00000 1.91228 A30 1.92751 0.00000 -0.00001 0.00000 -0.00000 1.92751 A31 1.91542 -0.00000 -0.00000 0.00001 0.00001 1.91543 A32 1.92504 -0.00000 0.00000 -0.00001 -0.00001 1.92503 A33 1.90994 -0.00000 0.00001 -0.00000 0.00000 1.90994 A34 1.87326 0.00000 -0.00000 0.00000 0.00000 1.87326 D1 0.31416 -0.00696 -0.00000 0.00000 -0.00000 0.31416 D2 -2.87114 -0.00425 0.00000 -0.00002 -0.00001 -2.87115 D3 0.15027 0.00138 -0.00010 -0.00000 -0.00011 0.15016 D4 2.27414 0.00138 -0.00010 -0.00001 -0.00012 2.27402 D5 -1.94724 0.00138 -0.00011 -0.00000 -0.00011 -1.94736 D6 -2.94666 -0.00138 -0.00010 0.00001 -0.00009 -2.94675 D7 -0.82278 -0.00138 -0.00010 -0.00000 -0.00010 -0.82289 D8 1.23902 -0.00138 -0.00011 0.00001 -0.00010 1.23892 D9 3.02023 0.00000 -0.00005 -0.00000 -0.00005 3.02018 D10 0.89967 -0.00000 -0.00005 -0.00001 -0.00006 0.89961 D11 -1.14170 0.00000 -0.00005 -0.00001 -0.00006 -1.14176 D12 3.13979 0.00000 -0.00000 -0.00001 -0.00001 3.13978 D13 1.01110 -0.00000 -0.00000 -0.00001 -0.00001 1.01109 D14 -1.01235 0.00000 0.00000 -0.00001 -0.00001 -1.01235 D15 -1.05731 -0.00000 -0.00000 -0.00000 -0.00001 -1.05731 D16 3.09719 -0.00000 -0.00000 -0.00001 -0.00001 3.09718 D17 1.07375 -0.00000 -0.00000 -0.00001 -0.00001 1.07374 D18 1.04661 0.00000 -0.00000 0.00000 -0.00000 1.04660 D19 -1.08208 -0.00000 -0.00000 -0.00000 -0.00001 -1.08209 D20 -3.10553 0.00000 -0.00000 -0.00000 -0.00000 -3.10553 D21 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D22 -1.01117 0.00000 -0.00000 0.00000 0.00000 -1.01117 D23 1.01151 -0.00000 -0.00000 0.00000 -0.00000 1.01150 D24 -1.04561 0.00000 -0.00000 0.00000 0.00000 -1.04561 D25 1.08482 0.00000 -0.00000 0.00000 0.00000 1.08482 D26 3.10749 -0.00000 -0.00000 0.00000 -0.00000 3.10749 D27 1.04573 -0.00000 -0.00000 0.00000 -0.00000 1.04573 D28 -3.10703 0.00000 -0.00000 -0.00000 -0.00000 -3.10703 D29 -1.08435 -0.00000 -0.00000 -0.00000 -0.00000 -1.08436 D30 -3.14058 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D31 -1.02156 -0.00000 -0.00001 0.00000 -0.00000 -1.02157 D32 1.02080 -0.00000 -0.00001 0.00001 -0.00000 1.02079 D33 1.01218 0.00000 -0.00000 0.00000 -0.00000 1.01218 D34 3.13120 -0.00000 -0.00001 0.00000 -0.00000 3.13120 D35 -1.10962 -0.00000 -0.00001 0.00001 -0.00000 -1.10963 D36 -1.01007 0.00000 -0.00000 -0.00000 -0.00000 -1.01008 D37 1.10895 -0.00000 -0.00000 0.00000 -0.00000 1.10894 D38 -3.13188 -0.00000 -0.00001 0.00001 -0.00000 -3.13188 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-6.165289D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2111 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3547 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5114 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4458 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.096 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6453 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.4633 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 110.8391 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9693 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7828 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.754 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1644 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8956 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.7294 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.457 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2672 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1831 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1697 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7336 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7352 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5751 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7926 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4303 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4489 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4312 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4054 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1125 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2918 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.926 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0212 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.8963 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9508 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5832 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.5656 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.4381 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7457 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2965 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.4314 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3301 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.0 -DE/DX = -0.007 ! ! D2 D(8,2,3,4) -164.504 -DE/DX = -0.0042 ! ! D3 D(1,2,8,9) 8.6096 -DE/DX = 0.0014 ! ! D4 D(1,2,8,10) 130.2987 -DE/DX = 0.0014 ! ! D5 D(1,2,8,11) -111.5688 -DE/DX = 0.0014 ! ! D6 D(3,2,8,9) -168.831 -DE/DX = -0.0014 ! ! D7 D(3,2,8,10) -47.1419 -DE/DX = -0.0014 ! ! D8 D(3,2,8,11) 70.9906 -DE/DX = -0.0014 ! ! D9 D(2,3,4,7) 173.0464 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 51.5473 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.4146 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.8966 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9318 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0031 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.5792 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4561 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5211 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.9662 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.9986 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9335 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9357 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.955 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9091 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1554 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.046 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9159 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0196 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1289 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9422 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5313 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4872 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9937 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4046 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5768 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8729 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.538 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01372276 RMS(Int)= 0.00405450 Iteration 2 RMS(Cart)= 0.00016085 RMS(Int)= 0.00405294 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00405294 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405294 Iteration 1 RMS(Cart)= 0.00519577 RMS(Int)= 0.00153356 Iteration 2 RMS(Cart)= 0.00196623 RMS(Int)= 0.00170428 Iteration 3 RMS(Cart)= 0.00074367 RMS(Int)= 0.00184447 Iteration 4 RMS(Cart)= 0.00028122 RMS(Int)= 0.00190563 Iteration 5 RMS(Cart)= 0.00010634 RMS(Int)= 0.00192978 Iteration 6 RMS(Cart)= 0.00004021 RMS(Int)= 0.00193905 Iteration 7 RMS(Cart)= 0.00001520 RMS(Int)= 0.00194258 Iteration 8 RMS(Cart)= 0.00000575 RMS(Int)= 0.00194391 Iteration 9 RMS(Cart)= 0.00000217 RMS(Int)= 0.00194442 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00194461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.084902 -0.229518 -0.015265 2 6 0 0.131275 -0.107764 1.188896 3 8 0 1.265409 -0.250883 1.915902 4 6 0 2.506237 -0.082051 1.193199 5 6 0 6.166698 0.037653 2.554525 6 6 0 5.015043 0.062500 1.544526 7 6 0 3.640600 -0.106997 2.205806 8 6 0 -1.059143 0.124564 2.090783 9 1 0 -1.979294 0.026881 1.513484 10 1 0 -1.054453 -0.588277 2.920998 11 1 0 -1.005202 1.129992 2.523488 12 1 0 2.468504 0.866238 0.644997 13 1 0 2.604287 -0.885100 0.454409 14 1 0 3.605449 -1.056231 2.756685 15 1 0 3.479082 0.689839 2.943854 16 1 0 5.038213 1.009296 0.986809 17 1 0 5.163143 -0.733128 0.801044 18 1 0 7.134807 0.160482 2.056445 19 1 0 6.065302 0.843894 3.291117 20 1 0 6.191523 -0.911390 3.103630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211189 0.000000 3 O 2.263506 1.354725 0.000000 4 C 2.710165 2.375105 1.445842 0.000000 5 C 6.607832 6.189703 4.951135 3.907239 0.000000 6 C 5.179239 4.899658 3.780990 2.537407 1.532001 7 C 4.194182 3.653693 2.397141 1.520781 2.554153 8 C 2.422736 1.511446 2.361161 3.682428 7.241229 9 H 2.581417 2.139622 3.281339 4.498270 8.212251 10 H 3.169933 2.153373 2.550649 3.989995 7.257487 11 H 3.079263 2.145869 2.726105 3.945747 7.254676 12 H 2.705215 2.589817 2.076198 1.095993 4.243759 13 H 2.645314 2.694349 2.081055 1.095588 4.237066 14 H 4.556470 3.927778 2.613674 2.145177 2.792391 15 H 4.595875 3.863142 2.615721 2.146401 2.792885 16 H 5.203278 5.036537 4.084766 2.764876 2.162245 17 H 5.168028 5.085392 4.082622 2.763483 2.162387 18 H 7.358346 7.062157 5.885475 4.714624 1.095630 19 H 6.917338 6.366920 5.111627 4.233862 1.096757 20 H 6.890811 6.406140 5.110144 4.233070 1.096729 6 7 8 9 10 6 C 0.000000 7 C 1.534637 0.000000 8 C 6.099015 4.706850 0.000000 9 H 6.994496 5.663960 1.090639 0.000000 10 H 6.257552 4.773537 1.094267 1.792999 0.000000 11 H 6.192031 4.818147 1.095915 1.784886 1.764339 12 H 2.817802 2.181082 3.883899 4.608872 4.439259 13 H 2.810346 2.178711 4.137374 4.791927 4.422504 14 H 2.169756 1.098066 4.857584 5.823060 4.686221 15 H 2.170449 1.098067 4.652177 5.681491 4.710313 16 H 1.099094 2.164575 6.259334 7.105485 6.588922 17 H 1.098964 2.164147 6.412168 7.218004 6.570668 18 H 2.182902 3.507611 8.194101 9.131237 8.268740 19 H 2.182706 2.821573 7.260576 8.279071 7.271796 20 H 2.182515 2.821408 7.393998 8.376822 7.255475 11 12 13 14 15 11 H 0.000000 12 H 3.957894 0.000000 13 H 4.622780 1.766904 0.000000 14 H 5.108039 3.073721 2.516364 0.000000 15 H 4.525400 2.517366 3.072953 1.760614 0.000000 16 H 6.236891 2.596286 3.129885 3.074358 2.522492 17 H 6.669820 3.137419 2.586696 2.520979 3.074497 18 H 8.210836 4.925917 4.917863 3.798301 3.798952 19 H 7.117804 4.465356 4.797391 3.153882 2.613974 20 H 7.503109 4.802677 4.459520 2.613259 3.153854 16 17 18 19 20 16 H 0.000000 17 H 1.756746 0.000000 18 H 2.502062 2.502405 0.000000 19 H 2.528262 3.082426 1.770680 0.000000 20 H 3.082222 2.528091 1.770676 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8558021 0.7069606 0.6563874 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.1527920398 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002719 -0.056555 -0.001163 Rot= 0.999984 0.005661 -0.000037 -0.000556 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332126626 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001667414 0.007414409 -0.000552722 2 6 -0.003019232 -0.014423607 0.000470142 3 8 0.001053863 0.011470508 0.001274603 4 6 0.000160849 -0.005477739 -0.001122790 5 6 0.000004593 0.000005512 0.000005059 6 6 0.000012524 -0.000022287 -0.000002367 7 6 0.000057135 0.000110255 -0.000065458 8 6 -0.000013737 0.000738804 -0.000126767 9 1 -0.000016541 0.000028548 0.000005557 10 1 0.000136217 -0.000015349 -0.000058725 11 1 -0.000103695 0.000010262 0.000125668 12 1 0.000020295 0.000132586 0.000046424 13 1 0.000092822 0.000020079 0.000039835 14 1 -0.000043070 0.000004186 -0.000041801 15 1 -0.000007017 -0.000010985 -0.000000053 16 1 0.000007634 0.000004974 0.000001213 17 1 -0.000006013 0.000009045 0.000009660 18 1 -0.000004322 -0.000001325 0.000002407 19 1 0.000001972 -0.000004508 -0.000002644 20 1 -0.000001690 0.000006632 -0.000007240 ------------------------------------------------------------------- Cartesian Forces: Max 0.014423607 RMS 0.002713251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008441546 RMS 0.001131367 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.00173 0.00237 0.00237 0.00249 Eigenvalues --- 0.03399 0.03481 0.04137 0.04227 0.04743 Eigenvalues --- 0.05389 0.05410 0.05661 0.06066 0.06208 Eigenvalues --- 0.06761 0.08195 0.08342 0.11344 0.12183 Eigenvalues --- 0.12464 0.13325 0.14726 0.15643 0.15944 Eigenvalues --- 0.16005 0.16136 0.16471 0.20908 0.21927 Eigenvalues --- 0.22425 0.23594 0.25129 0.26199 0.27958 Eigenvalues --- 0.28520 0.29175 0.31513 0.34271 0.34363 Eigenvalues --- 0.34674 0.34765 0.34809 0.34810 0.34813 Eigenvalues --- 0.34815 0.34825 0.34851 0.34910 0.35017 Eigenvalues --- 0.37575 0.42908 0.884231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.57297769D-05 EMin= 4.22169741D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00897188 RMS(Int)= 0.00004355 Iteration 2 RMS(Cart)= 0.00010395 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000612 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28882 -0.00026 0.00000 -0.00049 -0.00049 2.28833 R2 2.56006 0.00054 0.00000 0.00153 0.00153 2.56159 R3 2.85622 0.00008 0.00000 -0.00012 -0.00012 2.85610 R4 2.73224 0.00021 0.00000 0.00036 0.00036 2.73261 R5 2.87386 -0.00005 0.00000 -0.00003 -0.00003 2.87383 R6 2.07113 0.00009 0.00000 0.00021 0.00021 2.07134 R7 2.07036 -0.00003 0.00000 -0.00009 -0.00009 2.07027 R8 2.89506 -0.00000 0.00000 0.00009 0.00009 2.89515 R9 2.07044 -0.00001 0.00000 -0.00001 -0.00001 2.07043 R10 2.07257 -0.00000 0.00000 -0.00002 -0.00002 2.07255 R11 2.07252 -0.00001 0.00000 -0.00003 -0.00003 2.07249 R12 2.90004 0.00001 0.00000 0.00004 0.00004 2.90008 R13 2.07699 0.00000 0.00000 0.00001 0.00001 2.07700 R14 2.07674 -0.00001 0.00000 -0.00005 -0.00005 2.07670 R15 2.07504 -0.00002 0.00000 -0.00003 -0.00003 2.07502 R16 2.07505 -0.00001 0.00000 -0.00006 -0.00006 2.07499 R17 2.06101 0.00001 0.00000 0.00006 0.00006 2.06107 R18 2.06786 -0.00003 0.00000 0.00001 0.00001 2.06788 R19 2.07098 0.00005 0.00000 0.00002 0.00002 2.07100 A1 2.15912 -0.00053 0.00000 -0.00103 -0.00107 2.15805 A2 2.18773 0.00051 0.00000 0.00117 0.00114 2.18888 A3 1.93411 0.00028 0.00000 0.00079 0.00076 1.93487 A4 2.02404 0.00024 0.00000 0.00051 0.00051 2.02456 A5 1.88116 0.00007 0.00000 0.00008 0.00008 1.88124 A6 1.89812 -0.00003 0.00000 -0.00046 -0.00046 1.89766 A7 1.90528 0.00006 0.00000 0.00104 0.00104 1.90631 A8 1.95295 -0.00010 0.00000 -0.00057 -0.00057 1.95238 A9 1.95004 -0.00007 0.00000 -0.00061 -0.00061 1.94943 A10 1.87548 0.00007 0.00000 0.00055 0.00055 1.87603 A11 1.94197 0.00000 0.00000 0.00002 0.00002 1.94200 A12 1.94051 0.00000 0.00000 0.00000 0.00000 1.94051 A13 1.94027 -0.00000 0.00000 -0.00004 -0.00004 1.94024 A14 1.88031 -0.00000 0.00000 0.00000 0.00000 1.88031 A15 1.88034 0.00000 0.00000 0.00000 0.00000 1.88034 A16 1.87754 0.00000 0.00000 0.00001 0.00001 1.87755 A17 1.96860 0.00000 0.00000 0.00000 0.00000 1.96860 A18 1.90992 -0.00001 0.00000 -0.00009 -0.00009 1.90983 A19 1.91024 0.00000 0.00000 -0.00002 -0.00002 1.91022 A20 1.90994 0.00001 0.00000 0.00007 0.00007 1.91001 A21 1.90949 -0.00000 0.00000 0.00002 0.00002 1.90951 A22 1.85201 0.00000 0.00000 0.00001 0.00001 1.85203 A23 1.95986 0.00005 0.00000 0.00024 0.00024 1.96010 A24 1.90112 -0.00006 0.00000 -0.00048 -0.00048 1.90063 A25 1.90278 -0.00001 0.00000 -0.00010 -0.00010 1.90268 A26 1.91806 0.00001 0.00000 0.00008 0.00008 1.91814 A27 1.91901 -0.00001 0.00000 0.00021 0.00021 1.91921 A28 1.86023 0.00001 0.00000 0.00003 0.00003 1.86026 A29 1.91226 0.00004 0.00000 0.00073 0.00073 1.91299 A30 1.92752 -0.00027 0.00000 -0.00067 -0.00067 1.92685 A31 1.91543 0.00025 0.00000 -0.00002 -0.00002 1.91541 A32 1.92502 0.00008 0.00000 0.00016 0.00016 1.92519 A33 1.90995 -0.00007 0.00000 0.00017 0.00017 1.91012 A34 1.87326 -0.00003 0.00000 -0.00038 -0.00038 1.87288 D1 0.37699 -0.00844 0.00000 0.00000 0.00000 0.37699 D2 -2.83290 -0.00450 0.00000 0.01436 0.01435 -2.81854 D3 0.13768 0.00202 0.00000 0.01064 0.01064 0.14832 D4 2.26153 0.00197 0.00000 0.01089 0.01089 2.27242 D5 -1.95984 0.00193 0.00000 0.01000 0.01000 -1.94984 D6 -2.93426 -0.00195 0.00000 -0.00390 -0.00391 -2.93817 D7 -0.81041 -0.00200 0.00000 -0.00366 -0.00366 -0.81407 D8 1.25140 -0.00204 0.00000 -0.00455 -0.00455 1.24685 D9 3.02018 -0.00005 0.00000 -0.01411 -0.01411 3.00607 D10 0.89961 0.00005 0.00000 -0.01321 -0.01321 0.88640 D11 -1.14176 -0.00005 0.00000 -0.01419 -0.01419 -1.15595 D12 3.13978 0.00004 0.00000 0.00010 0.00010 3.13988 D13 1.01109 0.00004 0.00000 0.00017 0.00017 1.01126 D14 -1.01235 0.00006 0.00000 0.00046 0.00046 -1.01189 D15 -1.05731 -0.00001 0.00000 -0.00074 -0.00074 -1.05806 D16 3.09718 -0.00002 0.00000 -0.00067 -0.00067 3.09651 D17 1.07374 0.00000 0.00000 -0.00039 -0.00039 1.07335 D18 1.04660 -0.00004 0.00000 -0.00086 -0.00086 1.04574 D19 -1.08208 -0.00004 0.00000 -0.00079 -0.00079 -1.08288 D20 -3.10553 -0.00002 0.00000 -0.00051 -0.00051 -3.10604 D21 3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14158 D22 -1.01117 0.00000 0.00000 0.00005 0.00005 -1.01112 D23 1.01150 -0.00000 0.00000 0.00001 0.00001 1.01151 D24 -1.04561 -0.00000 0.00000 0.00004 0.00004 -1.04557 D25 1.08482 0.00000 0.00000 0.00007 0.00007 1.08489 D26 3.10749 0.00000 0.00000 0.00003 0.00003 3.10751 D27 1.04573 -0.00000 0.00000 0.00002 0.00002 1.04575 D28 -3.10703 0.00000 0.00000 0.00006 0.00006 -3.10697 D29 -1.08436 0.00000 0.00000 0.00001 0.00001 -1.08434 D30 -3.14059 0.00001 0.00000 0.00021 0.00021 -3.14038 D31 -1.02157 -0.00002 0.00000 -0.00019 -0.00019 -1.02176 D32 1.02079 -0.00000 0.00000 0.00002 0.00002 1.02081 D33 1.01218 0.00002 0.00000 0.00026 0.00026 1.01244 D34 3.13120 -0.00001 0.00000 -0.00013 -0.00013 3.13107 D35 -1.10962 0.00000 0.00000 0.00008 0.00008 -1.10955 D36 -1.01008 0.00002 0.00000 0.00019 0.00019 -1.00989 D37 1.10894 -0.00002 0.00000 -0.00020 -0.00020 1.10874 D38 -3.13188 -0.00000 0.00000 0.00001 0.00001 -3.13188 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.035834 0.001800 NO RMS Displacement 0.008987 0.001200 NO Predicted change in Energy=-1.295291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.083145 -0.219880 -0.017203 2 6 0 0.129952 -0.113277 1.188118 3 8 0 1.265335 -0.268083 1.912281 4 6 0 2.506191 -0.092820 1.190772 5 6 0 6.164812 0.043582 2.555985 6 6 0 5.014121 0.063780 1.544715 7 6 0 3.639767 -0.112865 2.204350 8 6 0 -1.056243 0.130145 2.092532 9 1 0 -1.978772 0.045843 1.516864 10 1 0 -1.058246 -0.585857 2.920042 11 1 0 -0.989168 1.133039 2.529286 12 1 0 2.464311 0.856216 0.643946 13 1 0 2.609853 -0.894531 0.451365 14 1 0 3.608410 -1.062789 2.754242 15 1 0 3.473419 0.682456 2.942913 16 1 0 5.033464 1.011173 0.987853 17 1 0 5.166868 -0.730474 0.800740 18 1 0 7.132869 0.171487 2.059099 19 1 0 6.058734 0.848664 3.293169 20 1 0 6.193562 -0.905810 3.104264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210932 0.000000 3 O 2.263362 1.355534 0.000000 4 C 2.710443 2.376328 1.446034 0.000000 5 C 6.608888 6.189928 4.951401 3.907419 0.000000 6 C 5.180211 4.900369 3.781354 2.537620 1.532046 7 C 4.194795 3.653974 2.397357 1.520768 2.554208 8 C 2.423160 1.511382 2.362372 3.681551 7.236430 9 H 2.583693 2.140119 3.283159 4.498939 8.209613 10 H 3.172400 2.152837 2.552566 3.992326 7.259566 11 H 3.076501 2.145802 2.725183 3.938513 7.236510 12 H 2.695377 2.585590 2.076118 1.096104 4.243817 13 H 2.656871 2.702419 2.081932 1.095541 4.236416 14 H 4.562773 3.931155 2.613514 2.144799 2.792590 15 H 4.590257 3.858921 2.615600 2.146294 2.793111 16 H 5.199162 5.034771 4.085322 2.765336 2.162226 17 H 5.174358 5.089353 4.083049 2.763680 2.162393 18 H 7.359539 7.062616 5.885807 4.714870 1.095623 19 H 6.914334 6.364513 5.111815 4.234032 1.096745 20 H 6.895741 6.408360 5.110277 4.233096 1.096713 6 7 8 9 10 6 C 0.000000 7 C 1.534657 0.000000 8 C 6.095394 4.703622 0.000000 9 H 6.992971 5.662667 1.090670 0.000000 10 H 6.259968 4.775695 1.094274 1.793132 0.000000 11 H 6.176745 4.804675 1.095924 1.785023 1.764104 12 H 2.817955 2.180751 3.875549 4.599965 4.434929 13 H 2.809676 2.178228 4.145316 4.803651 4.432222 14 H 2.169825 1.098053 4.860034 5.828959 4.693893 15 H 2.170594 1.098036 4.641771 5.671444 4.705862 16 H 1.099101 2.164652 6.251484 7.098110 6.587320 17 H 1.098940 2.164162 6.413774 7.223272 6.577568 18 H 2.182953 3.507665 8.189284 9.128625 8.270983 19 H 2.182739 2.821608 7.251255 8.270507 7.269696 20 H 2.182516 2.821431 7.393001 8.379291 7.261200 11 12 13 14 15 11 H 0.000000 12 H 3.944320 0.000000 13 H 4.624040 1.767310 0.000000 14 H 5.099999 3.073255 2.515685 0.000000 15 H 4.504309 2.516692 3.072531 1.760596 0.000000 16 H 6.217955 2.596696 3.129443 3.074448 2.522707 17 H 6.660130 3.137831 2.585982 2.520991 3.074580 18 H 8.192261 4.926149 4.917202 3.798483 3.799182 19 H 7.094880 4.465234 4.796807 3.154074 2.614222 20 H 7.488599 4.802625 4.458808 2.613459 3.154013 16 17 18 19 20 16 H 0.000000 17 H 1.756742 0.000000 18 H 2.502027 2.502431 0.000000 19 H 2.528254 3.082419 1.770667 0.000000 20 H 3.082181 2.528055 1.770660 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8356966 0.7072018 0.6566722 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.1363344263 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000555 0.001965 -0.001346 Rot= 0.999999 -0.001018 0.000028 -0.000154 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.332139610 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001396500 0.006740491 -0.000652543 2 6 -0.002085117 -0.012526145 0.000400197 3 8 0.000617753 0.011005706 0.001415706 4 6 0.000017206 -0.005222347 -0.001173800 5 6 -0.000020368 -0.000001258 -0.000005059 6 6 0.000006499 0.000000540 0.000010829 7 6 0.000003758 0.000001744 -0.000004268 8 6 0.000025341 -0.000007445 0.000010371 9 1 0.000013341 0.000002642 0.000002433 10 1 0.000005482 -0.000000954 0.000005677 11 1 0.000003973 0.000007326 0.000004970 12 1 0.000013300 0.000002444 -0.000000908 13 1 0.000003100 -0.000006748 -0.000014924 14 1 0.000005290 0.000003460 -0.000001743 15 1 0.000004162 0.000002986 0.000006693 16 1 -0.000003339 -0.000000607 0.000000363 17 1 -0.000004264 -0.000001469 -0.000000753 18 1 -0.000003086 0.000000041 -0.000004029 19 1 0.000000338 0.000000521 0.000000826 20 1 0.000000132 -0.000000928 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.012526145 RMS 0.002454205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008176317 RMS 0.001087387 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-05 DEPred=-1.30D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 6.9441D-01 1.0285D-01 Trust test= 1.00D+00 RLast= 3.43D-02 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00174 0.00237 0.00237 0.00249 Eigenvalues --- 0.03399 0.03480 0.04134 0.04187 0.04743 Eigenvalues --- 0.05389 0.05411 0.05663 0.06068 0.06214 Eigenvalues --- 0.06756 0.08198 0.08343 0.11331 0.12183 Eigenvalues --- 0.12465 0.13324 0.14721 0.15643 0.15944 Eigenvalues --- 0.16005 0.16129 0.16470 0.20905 0.21925 Eigenvalues --- 0.22431 0.23529 0.25136 0.26228 0.27940 Eigenvalues --- 0.28520 0.29174 0.31540 0.34269 0.34363 Eigenvalues --- 0.34674 0.34769 0.34808 0.34810 0.34813 Eigenvalues --- 0.34815 0.34824 0.34851 0.34905 0.35018 Eigenvalues --- 0.37597 0.43047 0.884231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.67804760D-08 EMin= 4.22112655D-04 Quartic linear search produced a step of 0.00760. Iteration 1 RMS(Cart)= 0.00055913 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28833 0.00000 -0.00000 0.00001 0.00001 2.28834 R2 2.56159 -0.00000 0.00001 0.00002 0.00003 2.56162 R3 2.85610 -0.00002 -0.00000 -0.00008 -0.00009 2.85601 R4 2.73261 -0.00002 0.00000 -0.00008 -0.00008 2.73253 R5 2.87383 -0.00001 -0.00000 -0.00002 -0.00002 2.87382 R6 2.07134 0.00000 0.00000 0.00003 0.00003 2.07137 R7 2.07027 0.00002 -0.00000 0.00002 0.00002 2.07029 R8 2.89515 -0.00002 0.00000 -0.00009 -0.00009 2.89506 R9 2.07043 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 R10 2.07255 0.00000 -0.00000 0.00001 0.00001 2.07255 R11 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07249 R12 2.90008 -0.00002 0.00000 -0.00010 -0.00010 2.89998 R13 2.07700 -0.00000 0.00000 0.00000 0.00000 2.07700 R14 2.07670 0.00000 -0.00000 0.00001 0.00001 2.07670 R15 2.07502 -0.00000 -0.00000 -0.00000 -0.00000 2.07502 R16 2.07499 0.00001 -0.00000 0.00002 0.00002 2.07501 R17 2.06107 -0.00001 0.00000 -0.00004 -0.00004 2.06103 R18 2.06788 0.00000 0.00000 0.00002 0.00002 2.06790 R19 2.07100 0.00001 0.00000 0.00002 0.00002 2.07101 A1 2.15805 -0.00018 -0.00001 -0.00020 -0.00020 2.15784 A2 2.18888 0.00033 0.00001 0.00038 0.00039 2.18927 A3 1.93487 0.00001 0.00001 -0.00019 -0.00018 1.93469 A4 2.02456 -0.00000 0.00000 0.00000 0.00001 2.02456 A5 1.88124 -0.00001 0.00000 -0.00004 -0.00004 1.88120 A6 1.89766 0.00001 -0.00000 0.00007 0.00007 1.89773 A7 1.90631 0.00001 0.00001 0.00007 0.00008 1.90639 A8 1.95238 -0.00001 -0.00000 -0.00012 -0.00012 1.95226 A9 1.94943 0.00001 -0.00000 0.00007 0.00006 1.94950 A10 1.87603 -0.00000 0.00000 -0.00004 -0.00003 1.87600 A11 1.94200 -0.00001 0.00000 -0.00005 -0.00005 1.94195 A12 1.94051 0.00000 0.00000 0.00002 0.00002 1.94053 A13 1.94024 0.00000 -0.00000 0.00002 0.00002 1.94025 A14 1.88031 0.00000 0.00000 0.00000 0.00000 1.88032 A15 1.88034 0.00000 0.00000 0.00000 0.00000 1.88035 A16 1.87755 -0.00000 0.00000 0.00000 0.00000 1.87755 A17 1.96860 -0.00001 0.00000 -0.00004 -0.00004 1.96856 A18 1.90983 0.00000 -0.00000 0.00004 0.00003 1.90986 A19 1.91022 0.00001 -0.00000 0.00004 0.00004 1.91026 A20 1.91001 0.00000 0.00000 -0.00001 -0.00001 1.91000 A21 1.90951 -0.00000 0.00000 -0.00002 -0.00002 1.90949 A22 1.85203 -0.00000 0.00000 -0.00000 -0.00000 1.85202 A23 1.96010 -0.00001 0.00000 -0.00004 -0.00004 1.96006 A24 1.90063 0.00001 -0.00000 0.00004 0.00003 1.90067 A25 1.90268 0.00001 -0.00000 0.00005 0.00005 1.90273 A26 1.91814 0.00000 0.00000 -0.00003 -0.00003 1.91811 A27 1.91921 0.00000 0.00000 -0.00000 -0.00000 1.91921 A28 1.86026 -0.00000 0.00000 -0.00002 -0.00002 1.86024 A29 1.91299 -0.00000 0.00001 0.00002 0.00002 1.91301 A30 1.92685 -0.00000 -0.00001 -0.00006 -0.00007 1.92678 A31 1.91541 -0.00000 -0.00000 -0.00002 -0.00002 1.91539 A32 1.92519 0.00001 0.00000 0.00003 0.00003 1.92521 A33 1.91012 0.00000 0.00000 0.00007 0.00007 1.91019 A34 1.87288 -0.00000 -0.00000 -0.00003 -0.00004 1.87285 D1 0.37699 -0.00818 0.00000 0.00000 -0.00000 0.37699 D2 -2.81854 -0.00497 0.00011 -0.00002 0.00009 -2.81846 D3 0.14832 0.00163 0.00008 -0.00075 -0.00067 0.14765 D4 2.27242 0.00163 0.00008 -0.00075 -0.00066 2.27176 D5 -1.94984 0.00163 0.00008 -0.00083 -0.00076 -1.95060 D6 -2.93817 -0.00163 -0.00003 -0.00071 -0.00074 -2.93891 D7 -0.81407 -0.00162 -0.00003 -0.00070 -0.00073 -0.81480 D8 1.24685 -0.00163 -0.00003 -0.00079 -0.00083 1.24603 D9 3.00607 -0.00000 -0.00011 0.00144 0.00134 3.00740 D10 0.88640 0.00001 -0.00010 0.00157 0.00147 0.88788 D11 -1.15595 -0.00000 -0.00011 0.00154 0.00143 -1.15452 D12 3.13988 -0.00000 0.00000 0.00020 0.00020 3.14009 D13 1.01126 0.00000 0.00000 0.00024 0.00024 1.01150 D14 -1.01189 -0.00000 0.00000 0.00021 0.00021 -1.01168 D15 -1.05806 0.00000 -0.00001 0.00019 0.00018 -1.05787 D16 3.09651 0.00001 -0.00001 0.00023 0.00022 3.09673 D17 1.07335 0.00000 -0.00000 0.00020 0.00019 1.07355 D18 1.04574 -0.00000 -0.00001 0.00011 0.00010 1.04584 D19 -1.08288 0.00000 -0.00001 0.00014 0.00014 -1.08274 D20 -3.10604 -0.00000 -0.00000 0.00011 0.00011 -3.10593 D21 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D22 -1.01112 -0.00000 0.00000 -0.00000 -0.00000 -1.01112 D23 1.01151 0.00000 0.00000 0.00003 0.00003 1.01154 D24 -1.04557 -0.00000 0.00000 -0.00000 -0.00000 -1.04557 D25 1.08489 -0.00000 0.00000 -0.00001 -0.00001 1.08487 D26 3.10751 0.00000 0.00000 0.00002 0.00002 3.10754 D27 1.04575 0.00000 0.00000 0.00003 0.00003 1.04578 D28 -3.10697 -0.00000 0.00000 0.00001 0.00001 -3.10696 D29 -1.08434 0.00000 0.00000 0.00005 0.00005 -1.08430 D30 -3.14038 0.00000 0.00000 0.00005 0.00005 -3.14033 D31 -1.02176 0.00000 -0.00000 0.00005 0.00005 -1.02171 D32 1.02081 -0.00000 0.00000 0.00001 0.00001 1.02082 D33 1.01244 0.00000 0.00000 0.00004 0.00004 1.01248 D34 3.13107 0.00000 -0.00000 0.00004 0.00004 3.13111 D35 -1.10955 -0.00000 0.00000 -0.00000 -0.00000 -1.10955 D36 -1.00989 0.00000 0.00000 0.00006 0.00006 -1.00983 D37 1.10874 0.00000 -0.00000 0.00006 0.00006 1.10880 D38 -3.13188 -0.00000 0.00000 0.00002 0.00002 -3.13186 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003575 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-4.342489D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.083475 -0.221772 -0.017107 2 6 0 0.129926 -0.113816 1.188112 3 8 0 1.265350 -0.267354 1.912512 4 6 0 2.506140 -0.092323 1.190918 5 6 0 6.164737 0.043321 2.555897 6 6 0 5.014025 0.063942 1.544732 7 6 0 3.639759 -0.112720 2.204426 8 6 0 -1.056205 0.130149 2.092387 9 1 0 -1.978743 0.045602 1.516807 10 1 0 -1.058173 -0.585447 2.920263 11 1 0 -0.989000 1.133247 2.528673 12 1 0 2.464549 0.856837 0.644250 13 1 0 2.609573 -0.893917 0.451338 14 1 0 3.608389 -1.062774 2.754089 15 1 0 3.473572 0.682428 2.943226 16 1 0 5.033410 1.011487 0.988125 17 1 0 5.166588 -0.730126 0.800516 18 1 0 7.132754 0.171265 2.058946 19 1 0 6.058819 0.848204 3.293325 20 1 0 6.193436 -0.906234 3.103898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210935 0.000000 3 O 2.263258 1.355551 0.000000 4 C 2.710237 2.376313 1.445992 0.000000 5 C 6.608507 6.189869 4.951207 3.907288 0.000000 6 C 5.179893 4.900326 3.781214 2.537536 1.531998 7 C 4.194551 3.654015 2.397278 1.520758 2.554094 8 C 2.423362 1.511337 2.362199 3.681365 7.236324 9 H 2.584014 2.140080 3.283088 4.498823 8.209506 10 H 3.172343 2.152756 2.552548 3.992259 7.259376 11 H 3.076894 2.145755 2.724598 3.937971 7.236342 12 H 2.696350 2.586198 2.076144 1.096121 4.243536 13 H 2.655633 2.701859 2.081957 1.095550 4.236364 14 H 4.561998 3.930968 2.613575 2.144815 2.792427 15 H 4.590632 3.859326 2.615473 2.146333 2.793000 16 H 5.199353 5.034924 4.085119 2.765251 2.162210 17 H 5.173487 5.089011 4.082934 2.763547 2.162379 18 H 7.359131 7.062522 5.885597 4.714712 1.095621 19 H 6.914372 6.364681 5.111600 4.233938 1.096748 20 H 6.894982 6.408144 5.110146 4.232976 1.096715 6 7 8 9 10 6 C 0.000000 7 C 1.534605 0.000000 8 C 6.095244 4.703575 0.000000 9 H 6.992848 5.662637 1.090650 0.000000 10 H 6.259823 4.775611 1.094285 1.793142 0.000000 11 H 6.176396 4.804476 1.095932 1.785059 1.764096 12 H 2.817690 2.180667 3.875679 4.600251 4.435086 13 H 2.809697 2.178272 4.144838 4.803183 4.432054 14 H 2.169758 1.098051 4.859974 5.828843 4.693852 15 H 2.170554 1.098046 4.641963 5.671681 4.705820 16 H 1.099103 2.164600 6.251365 7.098080 6.587164 17 H 1.098944 2.164107 6.413436 7.222921 6.577379 18 H 2.182876 3.507538 8.189131 9.128477 8.270778 19 H 2.182714 2.821511 7.251305 8.270586 7.269532 20 H 2.182487 2.821343 7.392870 8.379102 7.261022 11 12 13 14 15 11 H 0.000000 12 H 3.943914 0.000000 13 H 4.623250 1.767311 0.000000 14 H 5.099932 3.073223 2.515712 0.000000 15 H 4.504403 2.516711 3.072599 1.760591 0.000000 16 H 6.217519 2.596385 3.129487 3.074390 2.522656 17 H 6.659576 3.137497 2.585939 2.520930 3.074543 18 H 8.192005 4.925801 4.917132 3.798319 3.799059 19 H 7.094906 4.465025 4.796788 3.153922 2.614106 20 H 7.488508 4.802383 4.458733 2.613300 3.153937 16 17 18 19 20 16 H 0.000000 17 H 1.756744 0.000000 18 H 2.501974 2.502391 0.000000 19 H 2.528254 3.082417 1.770671 0.000000 20 H 3.082176 2.528042 1.770663 1.769762 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8359723 0.7072488 0.6567095 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.1438912930 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000065 -0.001531 -0.000016 Rot= 1.000000 0.000197 0.000005 -0.000010 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332139657 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001330696 0.006746863 -0.000643222 2 6 -0.001990791 -0.012524076 0.000402424 3 8 0.000610464 0.011001803 0.001417952 4 6 0.000033615 -0.005219341 -0.001170719 5 6 0.000003473 0.000000205 0.000000251 6 6 0.000004674 0.000001936 -0.000004645 7 6 -0.000004744 -0.000003359 0.000002332 8 6 0.000006445 -0.000002894 0.000000322 9 1 -0.000003821 0.000001412 0.000001579 10 1 0.000002988 0.000000925 -0.000002338 11 1 0.000001023 0.000001069 -0.000001472 12 1 0.000000951 -0.000001098 0.000001786 13 1 0.000002666 -0.000003905 -0.000002974 14 1 0.000000662 0.000001125 -0.000001175 15 1 0.000000249 0.000000415 -0.000000416 16 1 0.000000275 -0.000000554 0.000000592 17 1 -0.000000635 0.000000035 0.000000487 18 1 0.000001915 -0.000000106 0.000000842 19 1 0.000000051 -0.000000440 -0.000000683 20 1 -0.000000155 -0.000000016 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.012524076 RMS 0.002451934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008172726 RMS 0.001086897 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.68D-08 DEPred=-4.34D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.14D-03 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00043 0.00162 0.00237 0.00237 0.00248 Eigenvalues --- 0.03399 0.03482 0.04133 0.04192 0.04744 Eigenvalues --- 0.05389 0.05414 0.05591 0.06070 0.06196 Eigenvalues --- 0.06735 0.08188 0.08336 0.11244 0.12177 Eigenvalues --- 0.12455 0.13288 0.14175 0.15613 0.15869 Eigenvalues --- 0.16005 0.16128 0.16474 0.20980 0.21294 Eigenvalues --- 0.21943 0.23206 0.25106 0.26699 0.27981 Eigenvalues --- 0.28623 0.29329 0.32121 0.34146 0.34372 Eigenvalues --- 0.34630 0.34795 0.34809 0.34812 0.34813 Eigenvalues --- 0.34820 0.34841 0.34860 0.34945 0.34986 Eigenvalues --- 0.38461 0.45367 0.884611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12100958D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.32144 0.67856 Iteration 1 RMS(Cart)= 0.00033721 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28834 -0.00001 -0.00000 -0.00002 -0.00002 2.28831 R2 2.56162 0.00002 -0.00002 0.00009 0.00007 2.56169 R3 2.85601 -0.00001 0.00006 -0.00010 -0.00004 2.85597 R4 2.73253 -0.00001 0.00005 -0.00009 -0.00004 2.73249 R5 2.87382 0.00000 0.00001 -0.00000 0.00001 2.87383 R6 2.07137 -0.00000 -0.00002 0.00002 -0.00001 2.07136 R7 2.07029 0.00001 -0.00001 0.00003 0.00002 2.07031 R8 2.89506 0.00000 0.00006 -0.00005 0.00001 2.89507 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 R11 2.07249 -0.00000 -0.00000 0.00000 -0.00000 2.07249 R12 2.89998 0.00001 0.00007 -0.00004 0.00003 2.90001 R13 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 R14 2.07670 -0.00000 -0.00000 0.00000 -0.00000 2.07670 R15 2.07502 -0.00000 0.00000 -0.00001 -0.00000 2.07501 R16 2.07501 0.00000 -0.00001 0.00001 0.00000 2.07501 R17 2.06103 0.00000 0.00003 -0.00002 0.00001 2.06104 R18 2.06790 -0.00000 -0.00001 -0.00000 -0.00002 2.06788 R19 2.07101 0.00000 -0.00001 0.00002 0.00001 2.07102 A1 2.15784 -0.00012 0.00014 -0.00014 0.00000 2.15785 A2 2.18927 0.00025 -0.00026 0.00032 0.00005 2.18932 A3 1.93469 0.00004 0.00012 -0.00017 -0.00005 1.93464 A4 2.02456 0.00001 -0.00001 0.00002 0.00002 2.02458 A5 1.88120 0.00001 0.00003 0.00001 0.00004 1.88124 A6 1.89773 -0.00000 -0.00005 0.00005 0.00001 1.89773 A7 1.90639 -0.00000 -0.00005 0.00007 0.00002 1.90641 A8 1.95226 -0.00000 0.00008 -0.00011 -0.00002 1.95223 A9 1.94950 -0.00000 -0.00004 0.00002 -0.00003 1.94947 A10 1.87600 0.00000 0.00002 -0.00003 -0.00001 1.87599 A11 1.94195 0.00000 0.00003 -0.00001 0.00002 1.94197 A12 1.94053 -0.00000 -0.00001 0.00001 -0.00000 1.94053 A13 1.94025 -0.00000 -0.00001 0.00001 -0.00001 1.94025 A14 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88031 A15 1.88035 -0.00000 -0.00000 -0.00000 -0.00000 1.88034 A16 1.87755 0.00000 -0.00000 -0.00000 -0.00000 1.87755 A17 1.96856 0.00000 0.00002 -0.00001 0.00001 1.96857 A18 1.90986 -0.00000 -0.00002 0.00002 -0.00000 1.90986 A19 1.91026 -0.00000 -0.00002 0.00002 -0.00000 1.91026 A20 1.91000 -0.00000 0.00001 -0.00001 0.00000 1.91000 A21 1.90949 -0.00000 0.00001 -0.00002 -0.00001 1.90948 A22 1.85202 0.00000 0.00000 -0.00000 0.00000 1.85203 A23 1.96006 0.00000 0.00003 -0.00003 -0.00000 1.96006 A24 1.90067 0.00000 -0.00002 0.00003 0.00001 1.90068 A25 1.90273 -0.00000 -0.00004 0.00004 0.00000 1.90273 A26 1.91811 -0.00000 0.00002 -0.00002 -0.00000 1.91811 A27 1.91921 -0.00000 0.00000 -0.00001 -0.00001 1.91920 A28 1.86024 0.00000 0.00001 -0.00001 0.00000 1.86024 A29 1.91301 0.00001 -0.00001 0.00008 0.00006 1.91308 A30 1.92678 -0.00000 0.00005 -0.00002 0.00002 1.92680 A31 1.91539 -0.00000 0.00001 -0.00011 -0.00010 1.91529 A32 1.92521 0.00000 -0.00002 0.00008 0.00006 1.92527 A33 1.91019 -0.00000 -0.00005 -0.00003 -0.00008 1.91011 A34 1.87285 0.00000 0.00002 0.00000 0.00002 1.87287 D1 0.37699 -0.00817 0.00000 0.00000 -0.00000 0.37699 D2 -2.81846 -0.00498 -0.00006 0.00020 0.00015 -2.81831 D3 0.14765 0.00162 0.00045 0.00072 0.00117 0.14882 D4 2.27176 0.00163 0.00045 0.00085 0.00130 2.27306 D5 -1.95060 0.00162 0.00051 0.00077 0.00129 -1.94931 D6 -2.93891 -0.00162 0.00050 0.00052 0.00102 -2.93789 D7 -0.81480 -0.00162 0.00050 0.00065 0.00115 -0.81365 D8 1.24603 -0.00163 0.00056 0.00057 0.00114 1.24716 D9 3.00740 -0.00000 -0.00091 0.00053 -0.00038 3.00702 D10 0.88788 -0.00000 -0.00100 0.00062 -0.00038 0.88750 D11 -1.15452 -0.00000 -0.00097 0.00059 -0.00038 -1.15489 D12 3.14009 0.00000 -0.00014 0.00015 0.00001 3.14009 D13 1.01150 0.00000 -0.00016 0.00017 0.00001 1.01151 D14 -1.01168 0.00000 -0.00014 0.00014 -0.00000 -1.01168 D15 -1.05787 0.00000 -0.00013 0.00015 0.00003 -1.05785 D16 3.09673 0.00000 -0.00015 0.00018 0.00003 3.09676 D17 1.07355 0.00000 -0.00013 0.00015 0.00002 1.07356 D18 1.04584 -0.00000 -0.00007 0.00005 -0.00002 1.04582 D19 -1.08274 -0.00000 -0.00009 0.00007 -0.00002 -1.08276 D20 -3.10593 -0.00000 -0.00007 0.00004 -0.00003 -3.10596 D21 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D22 -1.01112 0.00000 0.00000 -0.00000 -0.00000 -1.01112 D23 1.01154 -0.00000 -0.00002 0.00002 -0.00000 1.01154 D24 -1.04557 0.00000 0.00000 -0.00000 -0.00000 -1.04558 D25 1.08487 0.00000 0.00001 -0.00001 0.00000 1.08488 D26 3.10754 0.00000 -0.00001 0.00002 0.00000 3.10754 D27 1.04578 -0.00000 -0.00002 0.00001 -0.00001 1.04577 D28 -3.10696 -0.00000 -0.00001 0.00000 -0.00000 -3.10697 D29 -1.08430 -0.00000 -0.00003 0.00003 -0.00000 -1.08430 D30 -3.14033 -0.00000 -0.00003 0.00002 -0.00002 -3.14035 D31 -1.02171 0.00000 -0.00003 0.00002 -0.00001 -1.02172 D32 1.02082 0.00000 -0.00001 -0.00001 -0.00001 1.02081 D33 1.01248 -0.00000 -0.00003 0.00000 -0.00002 1.01246 D34 3.13111 -0.00000 -0.00003 0.00001 -0.00002 3.13109 D35 -1.10955 -0.00000 0.00000 -0.00002 -0.00002 -1.10957 D36 -1.00983 -0.00000 -0.00004 0.00002 -0.00002 -1.00985 D37 1.10880 0.00000 -0.00004 0.00003 -0.00001 1.10878 D38 -3.13186 0.00000 -0.00001 -0.00000 -0.00001 -3.13187 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-2.193382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3556 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.446 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0961 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6353 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.4357 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 110.8496 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9989 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7848 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.7318 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2281 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8561 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6979 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4867 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2655 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1844 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1684 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7343 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7359 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5756 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7902 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4272 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4496 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4351 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4059 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1132 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3033 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9002 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0186 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.8998 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9626 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5838 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.6076 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.3963 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7438 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.3067 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.4457 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3062 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 21.6 -DE/DX = -0.0082 ! ! D2 D(8,2,3,4) -161.4856 -DE/DX = -0.005 ! ! D3 D(1,2,8,9) 8.4599 -DE/DX = 0.0016 ! ! D4 D(1,2,8,10) 130.1623 -DE/DX = 0.0016 ! ! D5 D(1,2,8,11) -111.7611 -DE/DX = 0.0016 ! ! D6 D(3,2,8,9) -168.3869 -DE/DX = -0.0016 ! ! D7 D(3,2,8,10) -46.6846 -DE/DX = -0.0016 ! ! D8 D(3,2,8,11) 71.392 -DE/DX = -0.0016 ! ! D9 D(2,3,4,7) 172.3114 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 50.8717 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -66.1489 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9137 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9549 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9651 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.6116 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4296 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5096 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.9223 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.0365 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9565 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9986 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9329 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9571 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.907 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1586 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0487 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9186 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0158 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1257 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9278 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5396 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4888 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.011 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3992 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5724 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8589 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5293 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01374686 RMS(Int)= 0.00405345 Iteration 2 RMS(Cart)= 0.00016076 RMS(Int)= 0.00405187 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00405187 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405187 Iteration 1 RMS(Cart)= 0.00520224 RMS(Int)= 0.00153226 Iteration 2 RMS(Cart)= 0.00196747 RMS(Int)= 0.00170279 Iteration 3 RMS(Cart)= 0.00074364 RMS(Int)= 0.00184272 Iteration 4 RMS(Cart)= 0.00028101 RMS(Int)= 0.00190373 Iteration 5 RMS(Cart)= 0.00010618 RMS(Int)= 0.00192780 Iteration 6 RMS(Cart)= 0.00004012 RMS(Int)= 0.00193703 Iteration 7 RMS(Cart)= 0.00001516 RMS(Int)= 0.00194054 Iteration 8 RMS(Cart)= 0.00000573 RMS(Int)= 0.00194187 Iteration 9 RMS(Cart)= 0.00000216 RMS(Int)= 0.00194237 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00194256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.069305 -0.280930 -0.014205 2 6 0 0.129209 -0.130182 1.185860 3 8 0 1.265468 -0.287936 1.908109 4 6 0 2.505271 -0.093957 1.189695 5 6 0 6.162673 0.044321 2.557685 6 6 0 5.012048 0.072976 1.546606 7 6 0 3.638792 -0.122562 2.203125 8 6 0 -1.048970 0.145556 2.091405 9 1 0 -1.976099 0.051313 1.524759 10 1 0 -1.049397 -0.547317 2.938410 11 1 0 -0.972525 1.159711 2.499803 12 1 0 2.457737 0.863161 0.657569 13 1 0 2.614041 -0.883489 0.437975 14 1 0 3.613415 -1.081087 2.738210 15 1 0 3.467355 0.660139 2.953935 16 1 0 5.025457 1.029013 1.004520 17 1 0 5.169857 -0.708659 0.790406 18 1 0 7.129959 0.186042 2.063037 19 1 0 6.051433 0.837171 3.307278 20 1 0 6.197354 -0.913287 3.091151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210979 0.000000 3 O 2.264099 1.355586 0.000000 4 C 2.723649 2.376342 1.445980 0.000000 5 C 6.621898 6.189915 4.951259 3.907314 0.000000 6 C 5.195391 4.900360 3.781243 2.537554 1.532005 7 C 4.205101 3.654047 2.397301 1.520766 2.554122 8 C 2.421987 1.511339 2.361808 3.674653 7.227410 9 H 2.581177 2.140120 3.281738 4.496227 8.204060 10 H 3.168658 2.152799 2.547038 3.987381 7.246306 11 H 3.079139 2.145714 2.730275 3.922134 7.222084 12 H 2.732184 2.586091 2.076145 1.096127 4.243523 13 H 2.653907 2.702072 2.081976 1.095570 4.236366 14 H 4.558152 3.931120 2.613620 2.144832 2.792463 15 H 4.608927 3.859263 2.615512 2.146348 2.793025 16 H 5.226585 5.034865 4.085137 2.765265 2.162221 17 H 5.181311 5.089121 4.082955 2.763568 2.162392 18 H 7.374674 7.062573 5.885653 4.714749 1.095629 19 H 6.933127 6.364662 5.111654 4.233961 1.096757 20 H 6.898992 6.408258 5.110200 4.233002 1.096723 6 7 8 9 10 6 C 0.000000 7 C 1.534628 0.000000 8 C 6.085886 4.696752 0.000000 9 H 6.988215 5.658394 1.090660 0.000000 10 H 6.250040 4.764471 1.094300 1.793194 0.000000 11 H 6.156679 4.795466 1.095967 1.785054 1.764152 12 H 2.817674 2.180662 3.855883 4.590209 4.414938 13 H 2.809685 2.178275 4.148543 4.808777 4.448142 14 H 2.169782 1.098058 4.864241 5.830734 4.697532 15 H 2.170579 1.098056 4.626655 5.660778 4.675386 16 H 1.099111 2.164629 6.233817 7.088606 6.567237 17 H 1.098952 2.164127 6.410623 7.223678 6.581723 18 H 2.182895 3.507578 8.179078 9.122948 8.258690 19 H 2.182723 2.821538 7.236878 8.260522 7.243940 20 H 2.182494 2.821360 7.391200 8.377910 7.257593 11 12 13 14 15 11 H 0.000000 12 H 3.904929 0.000000 13 H 4.614028 1.767325 0.000000 14 H 5.109683 3.073233 2.515726 0.000000 15 H 4.490918 2.516713 3.072619 1.760607 0.000000 16 H 6.182940 2.596357 3.129467 3.074422 2.522691 17 H 6.643923 3.137492 2.585918 2.520944 3.074570 18 H 8.172456 4.925798 4.917137 3.798362 3.799096 19 H 7.077573 4.465007 4.796795 3.153964 2.614126 20 H 7.486934 4.802376 4.458740 2.613324 3.153948 16 17 18 19 20 16 H 0.000000 17 H 1.756758 0.000000 18 H 2.501996 2.502414 0.000000 19 H 2.528265 3.082436 1.770684 0.000000 20 H 3.082190 2.528053 1.770676 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8159932 0.7068369 0.6567562 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0803632381 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003206 -0.055411 -0.001240 Rot= 0.999985 0.005514 -0.000048 -0.000549 Ang= 0.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.331243193 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002124305 0.008267160 -0.000854199 2 6 -0.003778613 -0.016054559 0.000800880 3 8 0.001308062 0.012866454 0.001559370 4 6 0.000191649 -0.006117099 -0.001418124 5 6 0.000005441 0.000004806 0.000005846 6 6 0.000015445 -0.000020439 -0.000004726 7 6 0.000065921 0.000105904 -0.000072741 8 6 -0.000017302 0.000759683 -0.000144837 9 1 -0.000020601 0.000038197 0.000006213 10 1 0.000140448 -0.000018807 -0.000062190 11 1 -0.000105652 0.000018986 0.000134553 12 1 0.000041832 0.000139577 0.000060197 13 1 0.000088487 0.000003010 0.000033646 14 1 -0.000045326 0.000004421 -0.000042442 15 1 -0.000011957 -0.000010852 -0.000005521 16 1 0.000007234 0.000004882 0.000002060 17 1 -0.000005069 0.000007906 0.000009923 18 1 -0.000004444 -0.000001479 0.000002461 19 1 0.000001697 -0.000004454 -0.000003202 20 1 -0.000001557 0.000006704 -0.000007166 ------------------------------------------------------------------- Cartesian Forces: Max 0.016054559 RMS 0.003044463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009557243 RMS 0.001279924 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00043 0.00162 0.00237 0.00237 0.00248 Eigenvalues --- 0.03399 0.03482 0.04134 0.04195 0.04744 Eigenvalues --- 0.05389 0.05414 0.05592 0.06070 0.06196 Eigenvalues --- 0.06736 0.08188 0.08336 0.11244 0.12177 Eigenvalues --- 0.12455 0.13288 0.14174 0.15613 0.15869 Eigenvalues --- 0.16005 0.16128 0.16473 0.20980 0.21288 Eigenvalues --- 0.21943 0.23204 0.25100 0.26698 0.27981 Eigenvalues --- 0.28623 0.29329 0.32111 0.34146 0.34372 Eigenvalues --- 0.34630 0.34795 0.34809 0.34812 0.34813 Eigenvalues --- 0.34820 0.34841 0.34860 0.34945 0.34986 Eigenvalues --- 0.38451 0.45365 0.884611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.81946800D-05 EMin= 4.26662142D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686883 RMS(Int)= 0.00002755 Iteration 2 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28842 -0.00029 0.00000 -0.00064 -0.00064 2.28778 R2 2.56169 0.00064 0.00000 0.00209 0.00209 2.56378 R3 2.85602 0.00011 0.00000 -0.00027 -0.00027 2.85574 R4 2.73251 0.00023 0.00000 0.00010 0.00010 2.73260 R5 2.87383 -0.00006 0.00000 -0.00003 -0.00003 2.87380 R6 2.07138 0.00009 0.00000 0.00034 0.00034 2.07172 R7 2.07033 -0.00002 0.00000 -0.00005 -0.00005 2.07028 R8 2.89507 -0.00000 0.00000 0.00002 0.00002 2.89509 R9 2.07044 -0.00001 0.00000 -0.00000 -0.00000 2.07044 R10 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R11 2.07251 -0.00001 0.00000 -0.00003 -0.00003 2.07248 R12 2.90003 0.00001 0.00000 0.00007 0.00007 2.90010 R13 2.07702 0.00000 0.00000 0.00001 0.00001 2.07703 R14 2.07672 -0.00001 0.00000 -0.00004 -0.00004 2.07668 R15 2.07503 -0.00002 0.00000 -0.00005 -0.00005 2.07498 R16 2.07503 -0.00001 0.00000 -0.00003 -0.00003 2.07499 R17 2.06105 0.00001 0.00000 0.00005 0.00005 2.06110 R18 2.06793 -0.00004 0.00000 0.00004 0.00004 2.06797 R19 2.07108 0.00006 0.00000 0.00001 0.00001 2.07108 A1 2.15912 -0.00065 0.00000 -0.00123 -0.00127 2.15786 A2 2.18697 0.00064 0.00000 0.00175 0.00172 2.18869 A3 1.93417 0.00034 0.00000 0.00057 0.00054 1.93471 A4 2.02458 0.00028 0.00000 0.00066 0.00066 2.02523 A5 1.88123 0.00008 0.00000 0.00023 0.00023 1.88146 A6 1.89774 -0.00002 0.00000 -0.00043 -0.00043 1.89731 A7 1.90641 0.00005 0.00000 0.00122 0.00122 1.90763 A8 1.95223 -0.00012 0.00000 -0.00121 -0.00121 1.95103 A9 1.94947 -0.00007 0.00000 -0.00044 -0.00044 1.94903 A10 1.87599 0.00008 0.00000 0.00067 0.00067 1.87666 A11 1.94196 0.00000 0.00000 0.00006 0.00006 1.94202 A12 1.94053 0.00000 0.00000 0.00001 0.00001 1.94054 A13 1.94025 -0.00000 0.00000 -0.00003 -0.00003 1.94021 A14 1.88032 -0.00000 0.00000 -0.00002 -0.00002 1.88030 A15 1.88035 0.00000 0.00000 -0.00002 -0.00002 1.88033 A16 1.87755 0.00000 0.00000 -0.00001 -0.00001 1.87754 A17 1.96856 0.00000 0.00000 0.00002 0.00002 1.96859 A18 1.90986 -0.00001 0.00000 -0.00006 -0.00006 1.90980 A19 1.91026 0.00000 0.00000 0.00001 0.00001 1.91027 A20 1.91001 0.00000 0.00000 0.00007 0.00007 1.91008 A21 1.90948 -0.00000 0.00000 -0.00005 -0.00005 1.90944 A22 1.85203 0.00000 0.00000 0.00001 0.00001 1.85204 A23 1.96005 0.00006 0.00000 0.00022 0.00022 1.96028 A24 1.90067 -0.00006 0.00000 -0.00044 -0.00044 1.90024 A25 1.90274 -0.00002 0.00000 -0.00009 -0.00009 1.90265 A26 1.91811 0.00001 0.00000 0.00006 0.00006 1.91818 A27 1.91921 -0.00001 0.00000 0.00019 0.00019 1.91940 A28 1.86024 0.00001 0.00000 0.00003 0.00003 1.86027 A29 1.91306 0.00005 0.00000 0.00095 0.00095 1.91401 A30 1.92682 -0.00028 0.00000 -0.00108 -0.00108 1.92574 A31 1.91529 0.00026 0.00000 -0.00001 -0.00001 1.91528 A32 1.92527 0.00008 0.00000 0.00016 0.00016 1.92542 A33 1.91012 -0.00008 0.00000 0.00042 0.00042 1.91055 A34 1.87287 -0.00003 0.00000 -0.00047 -0.00047 1.87240 D1 0.43982 -0.00956 0.00000 0.00000 0.00000 0.43982 D2 -2.78009 -0.00514 0.00000 0.01473 0.01471 -2.76538 D3 0.13635 0.00225 0.00000 0.00653 0.00654 0.14289 D4 2.26058 0.00220 0.00000 0.00666 0.00666 2.26724 D5 -1.96179 0.00216 0.00000 0.00542 0.00543 -1.95636 D6 -2.92541 -0.00219 0.00000 -0.00832 -0.00832 -2.93373 D7 -0.80118 -0.00223 0.00000 -0.00819 -0.00820 -0.80938 D8 1.25964 -0.00228 0.00000 -0.00943 -0.00943 1.25021 D9 3.00702 -0.00003 0.00000 -0.00285 -0.00285 3.00418 D10 0.88750 0.00008 0.00000 -0.00128 -0.00128 0.88623 D11 -1.15490 -0.00004 0.00000 -0.00252 -0.00252 -1.15742 D12 3.14009 0.00004 0.00000 0.00113 0.00113 3.14123 D13 1.01151 0.00003 0.00000 0.00121 0.00121 1.01272 D14 -1.01169 0.00005 0.00000 0.00147 0.00147 -1.01022 D15 -1.05785 -0.00001 0.00000 0.00003 0.00003 -1.05781 D16 3.09676 -0.00002 0.00000 0.00011 0.00011 3.09687 D17 1.07356 0.00001 0.00000 0.00037 0.00037 1.07393 D18 1.04582 -0.00004 0.00000 -0.00026 -0.00026 1.04556 D19 -1.08276 -0.00004 0.00000 -0.00018 -0.00018 -1.08294 D20 -3.10596 -0.00002 0.00000 0.00008 0.00008 -3.10588 D21 -3.14158 -0.00000 0.00000 0.00005 0.00005 -3.14153 D22 -1.01112 0.00000 0.00000 0.00010 0.00010 -1.01102 D23 1.01154 -0.00000 0.00000 0.00009 0.00009 1.01163 D24 -1.04558 -0.00000 0.00000 0.00008 0.00008 -1.04550 D25 1.08487 0.00000 0.00000 0.00013 0.00013 1.08501 D26 3.10754 0.00000 0.00000 0.00012 0.00012 3.10765 D27 1.04577 -0.00000 0.00000 0.00005 0.00005 1.04582 D28 -3.10697 0.00000 0.00000 0.00011 0.00011 -3.10686 D29 -1.08430 0.00000 0.00000 0.00009 0.00009 -1.08421 D30 -3.14035 0.00001 0.00000 0.00030 0.00030 -3.14005 D31 -1.02172 -0.00002 0.00000 -0.00007 -0.00007 -1.02179 D32 1.02081 -0.00000 0.00000 0.00012 0.00012 1.02093 D33 1.01246 0.00002 0.00000 0.00031 0.00031 1.01278 D34 3.13109 -0.00001 0.00000 -0.00005 -0.00005 3.13104 D35 -1.10956 0.00000 0.00000 0.00014 0.00014 -1.10942 D36 -1.00985 0.00002 0.00000 0.00029 0.00029 -1.00956 D37 1.10878 -0.00002 0.00000 -0.00007 -0.00007 1.10871 D38 -3.13187 0.00000 0.00000 0.00012 0.00012 -3.13176 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.027839 0.001800 NO RMS Displacement 0.006872 0.001200 NO Predicted change in Energy=-1.422797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068237 -0.285711 -0.014531 2 6 0 0.127364 -0.139675 1.185813 3 8 0 1.265399 -0.298769 1.907050 4 6 0 2.504828 -0.099878 1.189230 5 6 0 6.161717 0.047750 2.558062 6 6 0 5.011147 0.075312 1.546876 7 6 0 3.638441 -0.127000 2.202577 8 6 0 -1.047148 0.150676 2.091312 9 1 0 -1.976092 0.066045 1.526071 10 1 0 -1.053862 -0.541163 2.939165 11 1 0 -0.958629 1.164203 2.498842 12 1 0 2.454820 0.859050 0.660230 13 1 0 2.617042 -0.886972 0.435501 14 1 0 3.616263 -1.087172 2.734786 15 1 0 3.463871 0.652857 2.955595 16 1 0 5.021357 1.032980 1.007593 17 1 0 5.171797 -0.703545 0.788441 18 1 0 7.128598 0.194379 2.064056 19 1 0 6.047536 0.837939 3.310007 20 1 0 6.199697 -0.911308 3.088657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210640 0.000000 3 O 2.264032 1.356694 0.000000 4 C 2.724069 2.377800 1.446031 0.000000 5 C 6.622683 6.191253 4.951547 3.907471 0.000000 6 C 5.196218 4.901828 3.781572 2.537762 1.532015 7 C 4.205605 3.655357 2.397534 1.520752 2.554178 8 C 2.422621 1.511195 2.363012 3.673290 7.224692 9 H 2.583887 2.140707 3.284129 4.496626 8.203005 10 H 3.169966 2.151914 2.550096 3.990148 7.249595 11 H 3.077945 2.145583 2.727051 3.912610 7.207587 12 H 2.731585 2.586646 2.076012 1.096305 4.242766 13 H 2.657150 2.705534 2.082877 1.095544 4.236000 14 H 4.559559 3.933127 2.614056 2.144477 2.792600 15 H 4.607916 3.859083 2.615018 2.146257 2.793306 16 H 5.226574 5.035678 4.085315 2.765733 2.162187 17 H 5.183211 5.091381 4.083513 2.763652 2.162393 18 H 7.375616 7.064006 5.885996 4.714993 1.095628 19 H 6.933048 6.365247 5.111675 4.234144 1.096748 20 H 6.900431 6.410106 5.110645 4.233001 1.096707 6 7 8 9 10 6 C 0.000000 7 C 1.534664 0.000000 8 C 6.083175 4.695128 0.000000 9 H 6.987276 5.658438 1.090687 0.000000 10 H 6.253226 4.767788 1.094323 1.793334 0.000000 11 H 6.142487 4.784144 1.095971 1.785347 1.763867 12 H 2.816948 2.179929 3.848839 4.583832 4.411914 13 H 2.809428 2.177929 4.152675 4.816063 4.456843 14 H 2.169839 1.098030 4.867620 5.836552 4.706375 15 H 2.170739 1.098038 4.620439 5.655183 4.672886 16 H 1.099117 2.164716 6.227331 7.082943 6.566367 17 H 1.098931 2.164108 6.411119 7.226942 6.588688 18 H 2.182946 3.507658 8.175908 9.121474 8.261930 19 H 2.182735 2.821568 7.231326 8.255717 7.243569 20 H 2.182467 2.821402 7.391838 8.380957 7.264535 11 12 13 14 15 11 H 0.000000 12 H 3.889119 0.000000 13 H 4.609785 1.767884 0.000000 14 H 5.104312 3.072542 2.515002 0.000000 15 H 4.475333 2.515830 3.072307 1.760591 0.000000 16 H 6.164518 2.595771 3.129575 3.074496 2.522889 17 H 6.632954 3.136895 2.585535 2.520935 3.074637 18 H 8.156766 4.925111 4.916874 3.798519 3.799377 19 H 7.060509 4.464233 4.796498 3.154048 2.614419 20 H 7.476447 4.801618 4.458167 2.613481 3.154213 16 17 18 19 20 16 H 0.000000 17 H 1.756752 0.000000 18 H 2.501966 2.502504 0.000000 19 H 2.528279 3.082431 1.770666 0.000000 20 H 3.082137 2.527990 1.770651 1.769750 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8030088 0.7068845 0.6569110 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0544042999 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000622 -0.009418 -0.000574 Rot= 1.000000 0.000490 0.000010 -0.000215 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.331257421 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001735662 0.007564560 -0.001041742 2 6 -0.002503252 -0.014081184 0.000870961 3 8 0.000671707 0.012377252 0.001619229 4 6 0.000112227 -0.005873309 -0.001484060 5 6 -0.000003969 -0.000001544 0.000008107 6 6 -0.000014045 -0.000005544 -0.000003614 7 6 0.000013683 0.000006665 0.000000308 8 6 -0.000000924 0.000010328 0.000004458 9 1 0.000011449 0.000000082 0.000003569 10 1 -0.000006812 0.000000946 0.000008874 11 1 -0.000004563 0.000003446 0.000008540 12 1 0.000000578 0.000003539 -0.000001742 13 1 -0.000001319 0.000001892 0.000012476 14 1 -0.000002836 -0.000005314 0.000000849 15 1 0.000002256 -0.000002012 -0.000002175 16 1 -0.000002583 0.000001648 0.000001375 17 1 0.000001572 -0.000000110 0.000000205 18 1 -0.000007575 -0.000000372 -0.000005012 19 1 -0.000001026 0.000000321 -0.000000458 20 1 -0.000000231 -0.000001289 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.014081184 RMS 0.002767690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009260189 RMS 0.001231355 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.42D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 6.9441D-01 7.3308D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00162 0.00237 0.00237 0.00248 Eigenvalues --- 0.03399 0.03481 0.04140 0.04141 0.04744 Eigenvalues --- 0.05389 0.05414 0.05592 0.06073 0.06193 Eigenvalues --- 0.06737 0.08189 0.08336 0.11238 0.12178 Eigenvalues --- 0.12456 0.13294 0.14204 0.15615 0.15874 Eigenvalues --- 0.16005 0.16126 0.16469 0.20980 0.21350 Eigenvalues --- 0.21942 0.23210 0.25124 0.26712 0.27984 Eigenvalues --- 0.28618 0.29329 0.32083 0.34146 0.34372 Eigenvalues --- 0.34624 0.34796 0.34809 0.34812 0.34813 Eigenvalues --- 0.34820 0.34840 0.34861 0.34945 0.34981 Eigenvalues --- 0.38422 0.45590 0.884941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.82494861D-08 EMin= 4.26586410D-04 Quartic linear search produced a step of 0.00607. Iteration 1 RMS(Cart)= 0.00075598 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28778 0.00004 -0.00000 0.00005 0.00005 2.28782 R2 2.56378 -0.00004 0.00001 -0.00009 -0.00008 2.56370 R3 2.85574 0.00002 -0.00000 0.00006 0.00006 2.85581 R4 2.73260 0.00001 0.00000 0.00001 0.00001 2.73262 R5 2.87380 -0.00001 -0.00000 -0.00002 -0.00002 2.87379 R6 2.07172 0.00000 0.00000 0.00002 0.00002 2.07174 R7 2.07028 -0.00001 -0.00000 -0.00004 -0.00004 2.07024 R8 2.89509 -0.00001 0.00000 -0.00001 -0.00001 2.89508 R9 2.07044 -0.00000 -0.00000 -0.00001 -0.00001 2.07042 R10 2.07255 0.00000 -0.00000 0.00000 -0.00000 2.07255 R11 2.07248 0.00000 -0.00000 0.00000 0.00000 2.07248 R12 2.90010 -0.00003 0.00000 -0.00008 -0.00008 2.90002 R13 2.07703 0.00000 0.00000 0.00000 0.00000 2.07703 R14 2.07668 0.00000 -0.00000 -0.00000 -0.00000 2.07668 R15 2.07498 0.00001 -0.00000 0.00001 0.00001 2.07499 R16 2.07499 -0.00000 -0.00000 -0.00001 -0.00001 2.07498 R17 2.06110 -0.00001 0.00000 -0.00003 -0.00003 2.06107 R18 2.06797 0.00001 0.00000 0.00001 0.00001 2.06798 R19 2.07108 0.00001 0.00000 0.00002 0.00002 2.07110 A1 2.15786 -0.00023 -0.00001 -0.00016 -0.00017 2.15768 A2 2.18869 0.00037 0.00001 0.00011 0.00012 2.18881 A3 1.93471 0.00008 0.00000 0.00006 0.00006 1.93477 A4 2.02523 -0.00002 0.00000 -0.00006 -0.00006 2.02518 A5 1.88146 -0.00002 0.00000 -0.00008 -0.00008 1.88139 A6 1.89731 0.00001 -0.00000 0.00004 0.00004 1.89735 A7 1.90763 0.00000 0.00001 -0.00006 -0.00006 1.90757 A8 1.95103 0.00001 -0.00001 0.00007 0.00006 1.95109 A9 1.94903 -0.00000 -0.00000 -0.00004 -0.00004 1.94899 A10 1.87666 0.00000 0.00000 0.00007 0.00007 1.87673 A11 1.94202 -0.00001 0.00000 -0.00007 -0.00007 1.94195 A12 1.94054 0.00000 0.00000 0.00000 0.00000 1.94055 A13 1.94021 0.00000 -0.00000 0.00001 0.00001 1.94022 A14 1.88030 0.00000 -0.00000 0.00002 0.00002 1.88032 A15 1.88033 0.00000 -0.00000 0.00002 0.00002 1.88035 A16 1.87754 0.00000 -0.00000 0.00002 0.00002 1.87756 A17 1.96859 -0.00001 0.00000 -0.00006 -0.00006 1.96853 A18 1.90980 0.00000 -0.00000 0.00001 0.00001 1.90981 A19 1.91027 0.00000 0.00000 0.00001 0.00001 1.91028 A20 1.91008 0.00000 0.00000 -0.00002 -0.00002 1.91006 A21 1.90944 0.00001 -0.00000 0.00003 0.00003 1.90947 A22 1.85204 -0.00000 0.00000 0.00003 0.00003 1.85207 A23 1.96028 -0.00001 0.00000 -0.00003 -0.00003 1.96025 A24 1.90024 -0.00000 -0.00000 -0.00002 -0.00003 1.90021 A25 1.90265 0.00000 -0.00000 0.00003 0.00003 1.90268 A26 1.91818 0.00000 0.00000 0.00001 0.00001 1.91819 A27 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A28 1.86027 -0.00000 0.00000 0.00002 0.00002 1.86029 A29 1.91401 -0.00001 0.00001 -0.00006 -0.00006 1.91395 A30 1.92574 0.00001 -0.00001 0.00012 0.00011 1.92585 A31 1.91528 0.00001 -0.00000 0.00003 0.00003 1.91531 A32 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A33 1.91055 -0.00000 0.00000 -0.00004 -0.00004 1.91051 A34 1.87240 -0.00001 -0.00000 -0.00004 -0.00004 1.87236 D1 0.43982 -0.00926 0.00000 0.00000 -0.00000 0.43982 D2 -2.76538 -0.00563 0.00009 0.00007 0.00015 -2.76522 D3 0.14289 0.00184 0.00004 0.00047 0.00051 0.14340 D4 2.26724 0.00184 0.00004 0.00050 0.00055 2.26779 D5 -1.95636 0.00184 0.00003 0.00054 0.00058 -1.95578 D6 -2.93373 -0.00184 -0.00005 0.00042 0.00037 -2.93336 D7 -0.80938 -0.00184 -0.00005 0.00045 0.00040 -0.80898 D8 1.25021 -0.00184 -0.00006 0.00049 0.00043 1.25064 D9 3.00418 0.00001 -0.00002 0.00130 0.00129 3.00546 D10 0.88623 0.00000 -0.00001 0.00124 0.00124 0.88746 D11 -1.15742 -0.00000 -0.00002 0.00117 0.00116 -1.15626 D12 3.14123 -0.00000 0.00001 -0.00031 -0.00030 3.14092 D13 1.01272 -0.00000 0.00001 -0.00029 -0.00028 1.01245 D14 -1.01022 -0.00001 0.00001 -0.00031 -0.00030 -1.01052 D15 -1.05781 -0.00000 0.00000 -0.00027 -0.00027 -1.05808 D16 3.09687 -0.00000 0.00000 -0.00024 -0.00024 3.09663 D17 1.07393 -0.00000 0.00000 -0.00027 -0.00026 1.07366 D18 1.04556 0.00000 -0.00000 -0.00016 -0.00016 1.04540 D19 -1.08294 0.00000 -0.00000 -0.00013 -0.00014 -1.08307 D20 -3.10588 0.00000 0.00000 -0.00016 -0.00016 -3.10604 D21 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D22 -1.01102 -0.00000 0.00000 -0.00005 -0.00005 -1.01107 D23 1.01163 0.00000 0.00000 -0.00000 -0.00000 1.01162 D24 -1.04550 0.00000 0.00000 -0.00001 -0.00001 -1.04551 D25 1.08501 -0.00000 0.00000 -0.00007 -0.00007 1.08494 D26 3.10765 -0.00000 0.00000 -0.00002 -0.00002 3.10763 D27 1.04582 0.00000 0.00000 0.00002 0.00002 1.04584 D28 -3.10686 -0.00000 0.00000 -0.00004 -0.00004 -3.10689 D29 -1.08421 0.00000 0.00000 0.00001 0.00001 -1.08420 D30 -3.14005 0.00000 0.00000 -0.00005 -0.00005 -3.14010 D31 -1.02179 -0.00000 -0.00000 -0.00010 -0.00010 -1.02189 D32 1.02093 0.00000 0.00000 -0.00007 -0.00007 1.02087 D33 1.01278 0.00000 0.00000 -0.00001 -0.00000 1.01277 D34 3.13104 -0.00000 -0.00000 -0.00005 -0.00005 3.13099 D35 -1.10942 0.00000 0.00000 -0.00002 -0.00002 -1.10945 D36 -1.00956 -0.00000 0.00000 -0.00005 -0.00005 -1.00961 D37 1.10871 -0.00000 -0.00000 -0.00010 -0.00010 1.10861 D38 -3.13176 -0.00000 0.00000 -0.00007 -0.00007 -3.13182 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002831 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-3.426312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068673 -0.287044 -0.014296 2 6 0 0.127446 -0.140116 1.185982 3 8 0 1.265487 -0.298106 1.907376 4 6 0 2.504819 -0.099021 1.189428 5 6 0 6.161779 0.047289 2.557949 6 6 0 5.011160 0.075342 1.546840 7 6 0 3.638515 -0.126690 2.202654 8 6 0 -1.047318 0.150445 2.091141 9 1 0 -1.976142 0.064547 1.525920 10 1 0 -1.053671 -0.540392 2.939820 11 1 0 -0.959558 1.164509 2.497519 12 1 0 2.454827 0.860113 0.660780 13 1 0 2.616842 -0.885890 0.435468 14 1 0 3.616091 -1.086989 2.734639 15 1 0 3.464278 0.653051 2.955860 16 1 0 5.021566 1.033117 1.007750 17 1 0 5.171541 -0.703425 0.788256 18 1 0 7.128632 0.193737 2.063848 19 1 0 6.047873 0.837393 3.310024 20 1 0 6.199543 -0.911872 3.088376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210664 0.000000 3 O 2.263914 1.356653 0.000000 4 C 2.723804 2.377730 1.446038 0.000000 5 C 6.622247 6.191171 4.951386 3.907380 0.000000 6 C 5.195830 4.901766 3.781470 2.537695 1.532010 7 C 4.205276 3.655326 2.397464 1.520743 2.554088 8 C 2.422745 1.511227 2.363056 3.673281 7.224931 9 H 2.584018 2.140683 3.284080 4.496553 8.203118 10 H 3.170275 2.152024 2.550125 3.990179 7.249408 11 H 3.077902 2.145636 2.727332 3.912738 7.208694 12 H 2.732294 2.587083 2.076055 1.096316 4.242809 13 H 2.655949 2.704911 2.082825 1.095522 4.235839 14 H 4.558588 3.932626 2.613817 2.144453 2.792550 15 H 4.608225 3.859538 2.615091 2.146266 2.793169 16 H 5.226715 5.035936 4.085292 2.765639 2.162189 17 H 5.182347 5.091011 4.083377 2.763630 2.162396 18 H 7.375150 7.063902 5.885818 4.714866 1.095621 19 H 6.932986 6.365417 5.111555 4.234033 1.096748 20 H 6.899604 6.409764 5.110418 4.232932 1.096708 6 7 8 9 10 6 C 0.000000 7 C 1.534622 0.000000 8 C 6.083343 4.695345 0.000000 9 H 6.987342 5.658525 1.090673 0.000000 10 H 6.253136 4.767722 1.094328 1.793326 0.000000 11 H 6.143253 4.785020 1.095980 1.785319 1.763853 12 H 2.817057 2.179971 3.848972 4.584199 4.411916 13 H 2.809248 2.177876 4.152265 4.815383 4.456884 14 H 2.169815 1.098037 4.867516 5.836103 4.706118 15 H 2.170699 1.098032 4.621131 5.655903 4.672947 16 H 1.099117 2.164665 6.227696 7.083399 6.566379 17 H 1.098930 2.164096 6.410991 7.226568 6.588556 18 H 2.182888 3.507542 8.176110 9.121565 8.261740 19 H 2.182731 2.821477 7.231826 8.256218 7.243430 20 H 2.182470 2.821326 7.391886 8.380721 7.264240 11 12 13 14 15 11 H 0.000000 12 H 3.888997 0.000000 13 H 4.609428 1.767920 0.000000 14 H 5.105099 3.072561 2.514980 0.000000 15 H 4.476829 2.515802 3.072274 1.760604 0.000000 16 H 6.165267 2.595855 3.129343 3.074468 2.522841 17 H 6.633335 3.137106 2.585390 2.520903 3.074619 18 H 8.157774 4.925150 4.916652 3.798442 3.799229 19 H 7.061959 4.464190 4.796327 3.154026 2.614264 20 H 7.477513 4.801671 4.458065 2.613431 3.154079 16 17 18 19 20 16 H 0.000000 17 H 1.756772 0.000000 18 H 2.501925 2.502447 0.000000 19 H 2.528256 3.082433 1.770674 0.000000 20 H 3.082144 2.528001 1.770659 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8039694 0.7069026 0.6569274 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0586324277 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000109 -0.000974 0.000107 Rot= 1.000000 0.000126 -0.000001 -0.000008 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.331257454 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001688143 0.007571006 -0.001014776 2 6 -0.002483515 -0.014071836 0.000839502 3 8 0.000675283 0.012388131 0.001638622 4 6 0.000112448 -0.005893440 -0.001457327 5 6 0.000001511 0.000000416 -0.000000661 6 6 -0.000003373 -0.000000327 0.000003634 7 6 0.000002619 0.000004288 -0.000003944 8 6 0.000007570 0.000003214 -0.000005870 9 1 -0.000000739 0.000000485 0.000000362 10 1 0.000000046 -0.000001226 0.000000065 11 1 0.000001265 0.000000599 0.000000565 12 1 -0.000001937 -0.000000884 0.000002912 13 1 0.000001244 0.000000692 -0.000000517 14 1 -0.000003651 -0.000000569 -0.000001626 15 1 0.000001321 -0.000000863 0.000001889 16 1 0.000001490 0.000000525 -0.000001005 17 1 0.000000552 0.000000754 -0.000000224 18 1 0.000000400 -0.000000213 -0.000000355 19 1 -0.000000246 -0.000000577 -0.000000507 20 1 -0.000000431 -0.000000174 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.014071836 RMS 0.002767565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009257414 RMS 0.001230974 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.34D-08 DEPred=-3.43D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.57D-03 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00043 0.00154 0.00235 0.00237 0.00248 Eigenvalues --- 0.03399 0.03471 0.04106 0.04174 0.04743 Eigenvalues --- 0.05389 0.05416 0.05564 0.06192 0.06289 Eigenvalues --- 0.06740 0.08181 0.08333 0.11232 0.12136 Eigenvalues --- 0.12523 0.13259 0.14240 0.15609 0.15892 Eigenvalues --- 0.16006 0.16135 0.16479 0.20941 0.21371 Eigenvalues --- 0.21924 0.23252 0.25072 0.26696 0.27987 Eigenvalues --- 0.28494 0.29425 0.34061 0.34208 0.34440 Eigenvalues --- 0.34524 0.34762 0.34809 0.34813 0.34815 Eigenvalues --- 0.34820 0.34846 0.34849 0.34955 0.35494 Eigenvalues --- 0.37986 0.45542 0.880181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.39984459D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53167 0.46833 Iteration 1 RMS(Cart)= 0.00035066 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28782 0.00001 -0.00002 0.00003 0.00001 2.28783 R2 2.56370 0.00000 0.00004 -0.00003 0.00000 2.56370 R3 2.85581 -0.00001 -0.00003 -0.00000 -0.00003 2.85578 R4 2.73262 0.00001 -0.00001 0.00003 0.00002 2.73264 R5 2.87379 -0.00000 0.00001 -0.00002 -0.00001 2.87378 R6 2.07174 -0.00000 -0.00001 0.00000 -0.00001 2.07173 R7 2.07024 0.00000 0.00002 -0.00002 0.00000 2.07024 R8 2.89508 -0.00000 0.00000 -0.00001 -0.00000 2.89508 R9 2.07042 0.00000 0.00001 -0.00000 0.00000 2.07043 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07248 -0.00000 -0.00000 0.00000 -0.00000 2.07248 R12 2.90002 -0.00000 0.00004 -0.00004 -0.00000 2.90001 R13 2.07703 0.00000 -0.00000 0.00000 0.00000 2.07703 R14 2.07668 -0.00000 0.00000 -0.00000 -0.00000 2.07668 R15 2.07499 -0.00000 -0.00001 0.00001 0.00000 2.07499 R16 2.07498 0.00000 0.00001 -0.00000 0.00000 2.07498 R17 2.06107 0.00000 0.00001 -0.00002 -0.00000 2.06107 R18 2.06798 0.00000 -0.00000 0.00002 0.00001 2.06799 R19 2.07110 0.00000 -0.00001 0.00000 -0.00000 2.07110 A1 2.15768 -0.00017 0.00008 -0.00007 0.00001 2.15770 A2 2.18881 0.00032 -0.00006 0.00007 0.00001 2.18881 A3 1.93477 0.00006 -0.00003 0.00001 -0.00001 1.93476 A4 2.02518 0.00000 0.00003 -0.00002 0.00001 2.02519 A5 1.88139 -0.00000 0.00004 -0.00004 -0.00001 1.88138 A6 1.89735 -0.00000 -0.00002 -0.00001 -0.00003 1.89732 A7 1.90757 0.00000 0.00003 -0.00000 0.00003 1.90760 A8 1.95109 0.00000 -0.00003 0.00003 0.00000 1.95109 A9 1.94899 -0.00000 0.00002 -0.00002 -0.00000 1.94899 A10 1.87673 0.00000 -0.00003 0.00004 0.00001 1.87674 A11 1.94195 0.00000 0.00003 -0.00003 0.00000 1.94195 A12 1.94055 -0.00000 -0.00000 -0.00000 -0.00000 1.94054 A13 1.94022 -0.00000 -0.00001 0.00000 -0.00000 1.94022 A14 1.88032 0.00000 -0.00001 0.00001 0.00000 1.88033 A15 1.88035 0.00000 -0.00001 0.00001 0.00000 1.88035 A16 1.87756 0.00000 -0.00001 0.00001 0.00000 1.87756 A17 1.96853 0.00000 0.00003 -0.00002 0.00001 1.96853 A18 1.90981 -0.00000 -0.00000 -0.00001 -0.00001 1.90980 A19 1.91028 -0.00000 -0.00001 -0.00000 -0.00001 1.91027 A20 1.91006 0.00000 0.00001 0.00000 0.00001 1.91007 A21 1.90947 -0.00000 -0.00002 0.00002 0.00001 1.90948 A22 1.85207 -0.00000 -0.00001 0.00000 -0.00001 1.85206 A23 1.96025 0.00000 0.00001 0.00000 0.00002 1.96027 A24 1.90021 -0.00000 0.00001 -0.00005 -0.00004 1.90017 A25 1.90268 0.00000 -0.00001 0.00003 0.00001 1.90269 A26 1.91819 0.00000 -0.00001 0.00002 0.00002 1.91820 A27 1.91940 -0.00000 -0.00000 0.00000 0.00000 1.91940 A28 1.86029 0.00000 -0.00001 -0.00000 -0.00001 1.86028 A29 1.91395 0.00000 0.00003 -0.00002 0.00001 1.91396 A30 1.92585 -0.00000 -0.00005 0.00002 -0.00003 1.92582 A31 1.91531 -0.00000 -0.00001 0.00003 0.00001 1.91532 A32 1.92542 -0.00000 0.00000 -0.00003 -0.00003 1.92539 A33 1.91051 0.00000 0.00002 0.00003 0.00005 1.91056 A34 1.87236 0.00000 0.00002 -0.00003 -0.00001 1.87235 D1 0.43982 -0.00926 0.00000 0.00000 -0.00000 0.43982 D2 -2.76522 -0.00563 -0.00007 0.00015 0.00008 -2.76514 D3 0.14340 0.00184 -0.00024 -0.00046 -0.00070 0.14270 D4 2.26779 0.00184 -0.00026 -0.00049 -0.00075 2.26703 D5 -1.95578 0.00184 -0.00027 -0.00050 -0.00078 -1.95656 D6 -2.93336 -0.00184 -0.00017 -0.00062 -0.00079 -2.93415 D7 -0.80898 -0.00184 -0.00019 -0.00065 -0.00084 -0.80982 D8 1.25064 -0.00184 -0.00020 -0.00066 -0.00086 1.24978 D9 3.00546 -0.00000 -0.00060 0.00039 -0.00021 3.00525 D10 0.88746 0.00000 -0.00058 0.00038 -0.00020 0.88727 D11 -1.15626 -0.00000 -0.00054 0.00034 -0.00021 -1.15646 D12 3.14092 0.00000 0.00014 -0.00006 0.00008 3.14101 D13 1.01245 0.00000 0.00013 -0.00005 0.00008 1.01252 D14 -1.01052 0.00000 0.00014 -0.00004 0.00010 -1.01042 D15 -1.05808 -0.00000 0.00012 -0.00008 0.00005 -1.05803 D16 3.09663 -0.00000 0.00011 -0.00007 0.00004 3.09667 D17 1.07366 -0.00000 0.00012 -0.00006 0.00007 1.07373 D18 1.04540 0.00000 0.00007 -0.00002 0.00006 1.04546 D19 -1.08307 -0.00000 0.00006 -0.00001 0.00005 -1.08302 D20 -3.10604 0.00000 0.00007 0.00000 0.00008 -3.10596 D21 -3.14152 -0.00000 -0.00000 -0.00000 -0.00001 -3.14153 D22 -1.01107 0.00000 0.00002 -0.00002 0.00001 -1.01106 D23 1.01162 -0.00000 0.00000 -0.00002 -0.00002 1.01161 D24 -1.04551 -0.00000 0.00000 -0.00001 -0.00000 -1.04552 D25 1.08494 0.00000 0.00003 -0.00002 0.00001 1.08495 D26 3.10763 -0.00000 0.00001 -0.00002 -0.00001 3.10762 D27 1.04584 -0.00000 -0.00001 0.00000 -0.00001 1.04583 D28 -3.10689 0.00000 0.00002 -0.00001 0.00000 -3.10689 D29 -1.08420 -0.00000 -0.00000 -0.00001 -0.00002 -1.08422 D30 -3.14010 0.00000 0.00002 -0.00003 -0.00000 -3.14011 D31 -1.02189 -0.00000 0.00004 -0.00008 -0.00003 -1.02192 D32 1.02087 -0.00000 0.00003 -0.00006 -0.00003 1.02083 D33 1.01277 0.00000 0.00000 -0.00001 -0.00000 1.01277 D34 3.13099 -0.00000 0.00002 -0.00006 -0.00003 3.13095 D35 -1.10945 -0.00000 0.00001 -0.00004 -0.00003 -1.10948 D36 -1.00961 0.00000 0.00002 -0.00003 -0.00000 -1.00961 D37 1.10861 -0.00000 0.00005 -0.00008 -0.00003 1.10858 D38 -3.13182 -0.00000 0.00003 -0.00006 -0.00003 -3.13186 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-2.551306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068597 -0.287019 -0.014311 2 6 0 0.127426 -0.140163 1.185977 3 8 0 1.265476 -0.298277 1.907331 4 6 0 2.504820 -0.099248 1.189364 5 6 0 6.161736 0.047459 2.557980 6 6 0 5.011147 0.075346 1.546834 7 6 0 3.638496 -0.126753 2.202610 8 6 0 -1.047243 0.150547 2.091183 9 1 0 -1.976066 0.065541 1.525827 10 1 0 -1.054092 -0.540846 2.939413 11 1 0 -0.958897 1.164284 2.498245 12 1 0 2.454787 0.859827 0.660619 13 1 0 2.616895 -0.886195 0.435493 14 1 0 3.616102 -1.087029 2.734639 15 1 0 3.464181 0.653007 2.955780 16 1 0 5.021505 1.033083 1.007673 17 1 0 5.171626 -0.703457 0.788309 18 1 0 7.128594 0.193945 2.063900 19 1 0 6.047741 0.837609 3.309991 20 1 0 6.199554 -0.911660 3.088478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210669 0.000000 3 O 2.263925 1.356654 0.000000 4 C 2.723834 2.377748 1.446050 0.000000 5 C 6.622303 6.191162 4.951388 3.907387 0.000000 6 C 5.195890 4.901774 3.781481 2.537704 1.532008 7 C 4.205306 3.655316 2.397464 1.520738 2.554091 8 C 2.422740 1.511211 2.363031 3.673258 7.224812 9 H 2.583984 2.140676 3.284129 4.496521 8.203017 10 H 3.170071 2.151993 2.550379 3.990431 7.249812 11 H 3.078143 2.145630 2.726922 3.912418 7.207932 12 H 2.732159 2.587004 2.076044 1.096312 4.242805 13 H 2.656155 2.705040 2.082855 1.095522 4.235866 14 H 4.558677 3.932655 2.613812 2.144420 2.792584 15 H 4.608153 3.859437 2.615050 2.146272 2.793159 16 H 5.226702 5.035902 4.085297 2.765662 2.162182 17 H 5.182521 5.091109 4.083428 2.763651 2.162389 18 H 7.375218 7.063903 5.885826 4.714877 1.095622 19 H 6.932960 6.365344 5.111531 4.234035 1.096747 20 H 6.899718 6.409794 5.110428 4.232931 1.096708 6 7 8 9 10 6 C 0.000000 7 C 1.534619 0.000000 8 C 6.083261 4.695260 0.000000 9 H 6.987251 5.658473 1.090672 0.000000 10 H 6.253487 4.768096 1.094334 1.793311 0.000000 11 H 6.142670 4.784370 1.095977 1.785347 1.763848 12 H 2.817048 2.179964 3.848871 4.583878 4.412145 13 H 2.809284 2.177871 4.152355 4.815591 4.457020 14 H 2.169826 1.098037 4.867487 5.836265 4.706482 15 H 2.170697 1.098033 4.620924 5.655631 4.673365 16 H 1.099119 2.164673 6.227565 7.083122 6.566716 17 H 1.098930 2.164099 6.411017 7.226672 6.588874 18 H 2.182889 3.507545 8.175998 9.121450 8.262130 19 H 2.182727 2.821480 7.231622 8.255956 7.243860 20 H 2.182466 2.821322 7.391817 8.380785 7.264648 11 12 13 14 15 11 H 0.000000 12 H 3.888805 0.000000 13 H 4.609306 1.767924 0.000000 14 H 5.104402 3.072534 2.514920 0.000000 15 H 4.475976 2.515833 3.072276 1.760599 0.000000 16 H 6.164757 2.595863 3.129404 3.074483 2.522863 17 H 6.632922 3.137096 2.585444 2.520909 3.074621 18 H 8.157066 4.925146 4.916690 3.798471 3.799225 19 H 7.061064 4.464189 4.796347 3.154066 2.614255 20 H 7.476720 4.801661 4.458074 2.613461 3.154054 16 17 18 19 20 16 H 0.000000 17 H 1.756766 0.000000 18 H 2.501918 2.502436 0.000000 19 H 2.528249 3.082425 1.770676 0.000000 20 H 3.082138 2.527996 1.770660 1.769762 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8036239 0.7069082 0.6569322 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0586847631 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000026 -0.000079 -0.000013 Rot= 1.000000 0.000003 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.331257479 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001690341 0.007565878 -0.001005933 2 6 -0.002476779 -0.014057655 0.000826945 3 8 0.000681267 0.012379654 0.001634735 4 6 0.000106053 -0.005886824 -0.001455791 5 6 0.000000759 -0.000000312 0.000000565 6 6 -0.000001328 -0.000000440 0.000000169 7 6 0.000001134 0.000000267 -0.000000112 8 6 0.000000991 0.000000227 -0.000000736 9 1 -0.000000794 -0.000000168 0.000000637 10 1 -0.000000216 -0.000000041 0.000000120 11 1 0.000000109 -0.000000021 0.000000319 12 1 -0.000000919 -0.000000138 0.000000106 13 1 -0.000001016 0.000000464 0.000000018 14 1 0.000000393 -0.000000137 0.000000019 15 1 0.000000396 -0.000000168 0.000000205 16 1 -0.000000298 0.000000015 0.000000014 17 1 -0.000000180 0.000000149 -0.000000383 18 1 -0.000000129 -0.000000177 -0.000000370 19 1 0.000000160 -0.000000363 -0.000000097 20 1 0.000000058 -0.000000209 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.014057655 RMS 0.002765035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009255023 RMS 0.001230655 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.53D-08 DEPred=-2.55D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.98D-03 DXMaxT set to 4.13D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00049 0.00153 0.00235 0.00237 0.00248 Eigenvalues --- 0.03395 0.03464 0.03924 0.04174 0.04744 Eigenvalues --- 0.05389 0.05416 0.05528 0.06179 0.06279 Eigenvalues --- 0.06735 0.08199 0.08345 0.11347 0.12069 Eigenvalues --- 0.12448 0.13256 0.14229 0.15603 0.15893 Eigenvalues --- 0.16006 0.16134 0.16471 0.20888 0.21482 Eigenvalues --- 0.21913 0.23261 0.24971 0.26728 0.27950 Eigenvalues --- 0.28362 0.29549 0.33856 0.34065 0.34333 Eigenvalues --- 0.34510 0.34754 0.34809 0.34813 0.34815 Eigenvalues --- 0.34824 0.34847 0.34852 0.34955 0.35271 Eigenvalues --- 0.37774 0.45605 0.886621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37888468D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70757 0.21115 0.08127 Iteration 1 RMS(Cart)= 0.00005687 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28783 -0.00000 -0.00001 0.00000 -0.00000 2.28783 R2 2.56370 -0.00000 0.00001 -0.00001 -0.00000 2.56370 R3 2.85578 -0.00000 0.00000 -0.00001 -0.00000 2.85577 R4 2.73264 0.00000 -0.00001 0.00001 0.00001 2.73265 R5 2.87378 0.00000 0.00000 0.00000 0.00000 2.87378 R6 2.07173 -0.00000 0.00000 -0.00000 -0.00000 2.07173 R7 2.07024 -0.00000 0.00000 -0.00000 -0.00000 2.07024 R8 2.89508 0.00000 0.00000 0.00000 0.00000 2.89508 R9 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R12 2.90001 -0.00000 0.00001 -0.00001 -0.00001 2.90000 R13 2.07703 -0.00000 -0.00000 0.00000 0.00000 2.07703 R14 2.07668 0.00000 0.00000 -0.00000 0.00000 2.07668 R15 2.07499 0.00000 -0.00000 0.00000 0.00000 2.07499 R16 2.07498 0.00000 0.00000 -0.00000 0.00000 2.07498 R17 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R18 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06799 R19 2.07110 -0.00000 0.00000 0.00000 0.00000 2.07110 A1 2.15770 -0.00017 0.00001 -0.00001 -0.00000 2.15769 A2 2.18881 0.00032 -0.00001 0.00001 -0.00000 2.18881 A3 1.93476 0.00007 -0.00000 0.00001 0.00001 1.93476 A4 2.02519 0.00000 0.00000 -0.00000 0.00000 2.02519 A5 1.88138 -0.00000 0.00001 -0.00001 -0.00000 1.88138 A6 1.89732 -0.00000 0.00000 -0.00001 -0.00001 1.89732 A7 1.90760 -0.00000 -0.00000 -0.00000 -0.00001 1.90759 A8 1.95109 0.00000 -0.00000 0.00001 0.00001 1.95110 A9 1.94899 0.00000 0.00000 0.00000 0.00001 1.94899 A10 1.87674 -0.00000 -0.00001 0.00001 -0.00000 1.87674 A11 1.94195 -0.00000 0.00000 -0.00001 -0.00000 1.94195 A12 1.94054 0.00000 0.00000 -0.00000 0.00000 1.94054 A13 1.94022 0.00000 0.00000 -0.00000 0.00000 1.94022 A14 1.88033 0.00000 -0.00000 0.00000 0.00000 1.88033 A15 1.88035 0.00000 -0.00000 0.00000 0.00000 1.88035 A16 1.87756 -0.00000 -0.00000 0.00000 -0.00000 1.87756 A17 1.96853 -0.00000 0.00000 -0.00000 0.00000 1.96853 A18 1.90980 0.00000 0.00000 -0.00000 0.00000 1.90980 A19 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A20 1.91007 -0.00000 -0.00000 -0.00000 -0.00000 1.91007 A21 1.90948 0.00000 -0.00000 0.00001 0.00000 1.90948 A22 1.85206 -0.00000 0.00000 -0.00000 -0.00000 1.85205 A23 1.96027 0.00000 -0.00000 0.00001 0.00000 1.96027 A24 1.90017 0.00000 0.00001 -0.00001 0.00000 1.90017 A25 1.90269 0.00000 -0.00001 0.00001 0.00000 1.90269 A26 1.91820 -0.00000 -0.00001 0.00000 -0.00000 1.91820 A27 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A28 1.86028 0.00000 0.00000 -0.00000 -0.00000 1.86028 A29 1.91396 0.00000 0.00000 0.00000 0.00000 1.91397 A30 1.92582 0.00000 0.00000 0.00001 0.00001 1.92583 A31 1.91532 -0.00000 -0.00001 -0.00000 -0.00001 1.91531 A32 1.92539 -0.00000 0.00001 -0.00001 0.00000 1.92539 A33 1.91056 -0.00000 -0.00001 0.00000 -0.00001 1.91055 A34 1.87235 0.00000 0.00001 -0.00000 0.00000 1.87235 D1 0.43982 -0.00926 0.00000 0.00000 -0.00000 0.43982 D2 -2.76514 -0.00564 -0.00004 0.00005 0.00002 -2.76512 D3 0.14270 0.00184 0.00016 0.00003 0.00020 0.14290 D4 2.26703 0.00184 0.00018 0.00003 0.00021 2.26724 D5 -1.95656 0.00184 0.00018 0.00003 0.00021 -1.95635 D6 -2.93415 -0.00184 0.00020 -0.00002 0.00018 -2.93397 D7 -0.80982 -0.00184 0.00021 -0.00002 0.00019 -0.80963 D8 1.24978 -0.00184 0.00022 -0.00002 0.00019 1.24997 D9 3.00525 -0.00000 -0.00004 -0.00001 -0.00005 3.00519 D10 0.88727 -0.00000 -0.00004 -0.00002 -0.00006 0.88721 D11 -1.15646 0.00000 -0.00003 -0.00002 -0.00005 -1.15652 D12 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D13 1.01252 0.00000 0.00000 -0.00000 -0.00000 1.01252 D14 -1.01042 -0.00000 -0.00001 0.00000 -0.00000 -1.01042 D15 -1.05803 -0.00000 0.00001 -0.00002 -0.00001 -1.05804 D16 3.09667 -0.00000 0.00001 -0.00002 -0.00001 3.09666 D17 1.07373 -0.00000 0.00000 -0.00001 -0.00001 1.07372 D18 1.04546 0.00000 -0.00000 0.00001 0.00000 1.04546 D19 -1.08302 0.00000 -0.00000 0.00001 0.00000 -1.08302 D20 -3.10596 0.00000 -0.00001 0.00001 0.00000 -3.10596 D21 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D22 -1.01106 -0.00000 0.00000 -0.00000 0.00000 -1.01106 D23 1.01161 0.00000 0.00000 -0.00000 0.00000 1.01161 D24 -1.04552 0.00000 0.00000 0.00000 0.00000 -1.04551 D25 1.08495 -0.00000 0.00000 -0.00000 0.00000 1.08495 D26 3.10762 0.00000 0.00001 -0.00000 0.00000 3.10762 D27 1.04583 0.00000 0.00000 0.00000 0.00000 1.04583 D28 -3.10689 -0.00000 0.00000 -0.00000 0.00000 -3.10689 D29 -1.08422 0.00000 0.00000 -0.00000 0.00000 -1.08422 D30 -3.14011 0.00000 0.00000 0.00000 0.00001 -3.14010 D31 -1.02192 0.00000 0.00002 -0.00001 0.00001 -1.02191 D32 1.02083 -0.00000 0.00001 -0.00001 0.00001 1.02084 D33 1.01277 -0.00000 0.00000 0.00001 0.00001 1.01278 D34 3.13095 0.00000 0.00001 -0.00000 0.00001 3.13097 D35 -1.10948 -0.00000 0.00001 -0.00001 0.00001 -1.10947 D36 -1.00961 0.00000 0.00001 0.00001 0.00001 -1.00960 D37 1.10858 0.00000 0.00002 -0.00000 0.00001 1.10859 D38 -3.13186 -0.00000 0.00001 -0.00001 0.00001 -3.13185 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-7.928406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2107 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.446 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5207 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0963 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0955 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0943 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6268 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.4099 -DE/DX = 0.0003 ! ! A3 A(3,2,8) 110.8534 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.0346 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7951 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.7085 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2974 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.789 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6687 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.5293 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2658 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1849 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1664 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7347 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7362 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5762 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7886 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4234 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4505 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4389 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.405 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.115 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3149 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.8716 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.016 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.905 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9736 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5863 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.662 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.3414 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7399 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.3168 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.467 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2776 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 25.1999 -DE/DX = -0.0093 ! ! D2 D(8,2,3,4) -158.4308 -DE/DX = -0.0056 ! ! D3 D(1,2,8,9) 8.1762 -DE/DX = 0.0018 ! ! D4 D(1,2,8,10) 129.8914 -DE/DX = 0.0018 ! ! D5 D(1,2,8,11) -112.1025 -DE/DX = 0.0018 ! ! D6 D(3,2,8,9) -168.1144 -DE/DX = -0.0018 ! ! D7 D(3,2,8,10) -46.3992 -DE/DX = -0.0018 ! ! D8 D(3,2,8,11) 71.6069 -DE/DX = -0.0018 ! ! D9 D(2,3,4,7) 172.188 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 50.8367 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -66.2605 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9663 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0133 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.8926 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.6209 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4261 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5202 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.9004 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.0527 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9586 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9963 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9296 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9609 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9037 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.163 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0535 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9217 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0117 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1211 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9148 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5516 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4895 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0272 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3905 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5685 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8465 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5168 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01376687 RMS(Int)= 0.00405239 Iteration 2 RMS(Cart)= 0.00016062 RMS(Int)= 0.00405080 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00405080 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405080 Iteration 1 RMS(Cart)= 0.00520633 RMS(Int)= 0.00153076 Iteration 2 RMS(Cart)= 0.00196765 RMS(Int)= 0.00170106 Iteration 3 RMS(Cart)= 0.00074315 RMS(Int)= 0.00184070 Iteration 4 RMS(Cart)= 0.00028061 RMS(Int)= 0.00190153 Iteration 5 RMS(Cart)= 0.00010595 RMS(Int)= 0.00192551 Iteration 6 RMS(Cart)= 0.00004000 RMS(Int)= 0.00193470 Iteration 7 RMS(Cart)= 0.00001510 RMS(Int)= 0.00193819 Iteration 8 RMS(Cart)= 0.00000570 RMS(Int)= 0.00193951 Iteration 9 RMS(Cart)= 0.00000215 RMS(Int)= 0.00194001 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00194020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.052924 -0.346135 -0.009686 2 6 0 0.126700 -0.156541 1.183823 3 8 0 1.265647 -0.318419 1.902919 4 6 0 2.503793 -0.100694 1.188296 5 6 0 6.159550 0.048395 2.559759 6 6 0 5.008926 0.084323 1.548901 7 6 0 3.637503 -0.136365 2.201255 8 6 0 -1.039272 0.165756 2.089614 9 1 0 -1.972842 0.071851 1.533548 10 1 0 -1.044143 -0.502835 2.955975 11 1 0 -0.941437 1.189367 2.468926 12 1 0 2.447741 0.865949 0.674119 13 1 0 2.620930 -0.875417 0.422613 14 1 0 3.621126 -1.104718 2.718683 15 1 0 3.458167 0.630787 2.966116 16 1 0 5.013289 1.050175 1.024311 17 1 0 5.174421 -0.681872 0.778691 18 1 0 7.125521 0.208466 2.068154 19 1 0 6.040466 0.826329 3.323640 20 1 0 6.203372 -0.918402 3.075675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210724 0.000000 3 O 2.264845 1.356652 0.000000 4 C 2.739007 2.377753 1.446062 0.000000 5 C 6.636911 6.191161 4.951391 3.907390 0.000000 6 C 5.213104 4.901779 3.781490 2.537708 1.532011 7 C 4.216808 3.655313 2.397467 1.520742 2.554091 8 C 2.421154 1.511233 2.362612 3.665608 7.215113 9 H 2.580700 2.140688 3.282767 4.493242 8.196917 10 H 3.165953 2.152049 2.545205 3.984251 7.235609 11 H 3.080590 2.145664 2.732216 3.895366 7.192640 12 H 2.769817 2.586989 2.076059 1.096320 4.242824 13 H 2.657382 2.705071 2.082869 1.095531 4.235877 14 H 4.555383 3.932665 2.613813 2.144431 2.792583 15 H 4.626603 3.859421 2.615057 2.146285 2.793165 16 H 5.255859 5.035907 4.085317 2.765675 2.162192 17 H 5.192686 5.091129 4.083442 2.763657 2.162400 18 H 7.392336 7.063906 5.885833 4.714881 1.095627 19 H 6.952438 6.365334 5.111535 4.234043 1.096756 20 H 6.904705 6.409796 5.110427 4.232934 1.096717 6 7 8 9 10 6 C 0.000000 7 C 1.534624 0.000000 8 C 6.072867 4.687854 0.000000 9 H 6.981796 5.653774 1.090678 0.000000 10 H 6.242136 4.756229 1.094358 1.793333 0.000000 11 H 6.121633 4.774506 1.096006 1.785377 1.763892 12 H 2.817065 2.179980 3.827944 4.572828 4.390181 13 H 2.809297 2.177885 4.154518 4.820190 4.470962 14 H 2.169838 1.098047 4.871257 5.837922 4.709916 15 H 2.170708 1.098042 4.605592 5.644512 4.642844 16 H 1.099128 2.164685 6.208910 7.072656 6.544895 17 H 1.098940 2.164112 6.406791 7.226428 6.591142 18 H 2.182890 3.507548 8.164934 9.115080 8.248490 19 H 2.182737 2.821482 7.216777 8.245409 7.217586 20 H 2.182475 2.821325 7.389426 8.379095 7.260407 11 12 13 14 15 11 H 0.000000 12 H 3.848695 0.000000 13 H 4.597955 1.767938 0.000000 14 H 5.112943 3.072556 2.514937 0.000000 15 H 4.462704 2.515852 3.072300 1.760613 0.000000 16 H 6.129033 2.595883 3.129429 3.074504 2.522875 17 H 6.615296 3.137112 2.585453 2.520931 3.074643 18 H 8.136252 4.925165 4.916701 3.798477 3.799234 19 H 7.043387 4.464213 4.796365 3.154064 2.614255 20 H 7.473897 4.801681 4.458080 2.613456 3.154067 16 17 18 19 20 16 H 0.000000 17 H 1.756781 0.000000 18 H 2.501921 2.502441 0.000000 19 H 2.528262 3.082445 1.770690 0.000000 20 H 3.082156 2.528008 1.770675 1.769778 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7833930 0.7064230 0.6569949 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9903431428 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003648 -0.055139 -0.000944 Rot= 0.999985 0.005501 -0.000072 -0.000542 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.330257276 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002564660 0.008977017 -0.001270253 2 6 -0.004492438 -0.017436490 0.001340266 3 8 0.001501169 0.014060425 0.001719711 4 6 0.000258499 -0.006663477 -0.001671165 5 6 0.000005777 0.000004212 0.000005642 6 6 0.000015794 -0.000018860 -0.000001954 7 6 0.000077271 0.000100770 -0.000082757 8 6 -0.000019218 0.000786409 -0.000174173 9 1 -0.000023592 0.000047163 0.000006070 10 1 0.000145420 -0.000024166 -0.000066215 11 1 -0.000107646 0.000029153 0.000143372 12 1 0.000061073 0.000146006 0.000075637 13 1 0.000078890 -0.000014948 0.000025283 14 1 -0.000047756 0.000004737 -0.000042593 15 1 -0.000016502 -0.000010583 -0.000010275 16 1 0.000007112 0.000004888 0.000002147 17 1 -0.000003968 0.000006955 0.000009562 18 1 -0.000004381 -0.000001593 0.000002468 19 1 0.000001419 -0.000004551 -0.000003663 20 1 -0.000001583 0.000006931 -0.000007109 ------------------------------------------------------------------- Cartesian Forces: Max 0.017436490 RMS 0.003330998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010532937 RMS 0.001410017 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.00153 0.00235 0.00237 0.00248 Eigenvalues --- 0.03395 0.03464 0.03927 0.04175 0.04744 Eigenvalues --- 0.05389 0.05416 0.05528 0.06178 0.06280 Eigenvalues --- 0.06735 0.08199 0.08345 0.11347 0.12069 Eigenvalues --- 0.12448 0.13256 0.14227 0.15603 0.15893 Eigenvalues --- 0.16006 0.16134 0.16471 0.20888 0.21473 Eigenvalues --- 0.21913 0.23260 0.24966 0.26727 0.27950 Eigenvalues --- 0.28362 0.29549 0.33854 0.34064 0.34333 Eigenvalues --- 0.34508 0.34753 0.34809 0.34813 0.34815 Eigenvalues --- 0.34824 0.34847 0.34852 0.34954 0.35270 Eigenvalues --- 0.37759 0.45605 0.886621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.31890104D-05 EMin= 4.94728338D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00810974 RMS(Int)= 0.00003874 Iteration 2 RMS(Cart)= 0.00006280 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28794 -0.00031 0.00000 -0.00068 -0.00068 2.28726 R2 2.56370 0.00073 0.00000 0.00201 0.00201 2.56572 R3 2.85582 0.00013 0.00000 -0.00043 -0.00043 2.85538 R4 2.73266 0.00024 0.00000 0.00059 0.00059 2.73325 R5 2.87379 -0.00006 0.00000 0.00010 0.00010 2.87389 R6 2.07174 0.00009 0.00000 0.00039 0.00039 2.07213 R7 2.07025 0.00000 0.00000 -0.00021 -0.00021 2.07005 R8 2.89508 -0.00000 0.00000 0.00009 0.00009 2.89517 R9 2.07044 -0.00001 0.00000 -0.00003 -0.00003 2.07040 R10 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R11 2.07249 -0.00001 0.00000 -0.00004 -0.00004 2.07245 R12 2.90002 0.00001 0.00000 -0.00044 -0.00044 2.89958 R13 2.07705 0.00000 0.00000 0.00004 0.00004 2.07709 R14 2.07669 -0.00001 0.00000 -0.00003 -0.00003 2.07666 R15 2.07501 -0.00002 0.00000 -0.00000 -0.00000 2.07500 R16 2.07500 -0.00001 0.00000 -0.00003 -0.00003 2.07497 R17 2.06108 0.00001 0.00000 0.00009 0.00009 2.06117 R18 2.06804 -0.00004 0.00000 0.00007 0.00007 2.06810 R19 2.07115 0.00007 0.00000 0.00006 0.00006 2.07121 A1 2.15914 -0.00078 0.00000 -0.00147 -0.00152 2.15763 A2 2.18613 0.00077 0.00000 0.00174 0.00169 2.18783 A3 1.93422 0.00042 0.00000 0.00111 0.00107 1.93529 A4 2.02518 0.00032 0.00000 0.00073 0.00073 2.02591 A5 1.88137 0.00010 0.00000 -0.00011 -0.00011 1.88125 A6 1.89732 -0.00001 0.00000 -0.00089 -0.00089 1.89643 A7 1.90760 0.00004 0.00000 0.00097 0.00097 1.90857 A8 1.95109 -0.00014 0.00000 -0.00107 -0.00107 1.95002 A9 1.94899 -0.00008 0.00000 0.00008 0.00008 1.94908 A10 1.87674 0.00009 0.00000 0.00103 0.00103 1.87777 A11 1.94195 0.00000 0.00000 -0.00012 -0.00012 1.94183 A12 1.94054 0.00000 0.00000 0.00005 0.00005 1.94059 A13 1.94022 -0.00000 0.00000 -0.00001 -0.00001 1.94021 A14 1.88033 -0.00000 0.00000 0.00005 0.00005 1.88038 A15 1.88036 0.00000 0.00000 0.00003 0.00003 1.88039 A16 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A17 1.96853 0.00000 0.00000 -0.00003 -0.00003 1.96850 A18 1.90980 -0.00001 0.00000 -0.00004 -0.00004 1.90976 A19 1.91027 0.00000 0.00000 0.00005 0.00005 1.91033 A20 1.91007 0.00000 0.00000 -0.00001 -0.00001 1.91006 A21 1.90948 -0.00000 0.00000 0.00008 0.00008 1.90956 A22 1.85206 0.00000 0.00000 -0.00006 -0.00006 1.85199 A23 1.96026 0.00007 0.00000 0.00048 0.00048 1.96074 A24 1.90017 -0.00007 0.00000 -0.00071 -0.00071 1.89946 A25 1.90269 -0.00002 0.00000 0.00014 0.00014 1.90283 A26 1.91821 0.00001 0.00000 0.00009 0.00009 1.91829 A27 1.91940 -0.00001 0.00000 0.00008 0.00008 1.91948 A28 1.86028 0.00002 0.00000 -0.00012 -0.00012 1.86016 A29 1.91395 0.00006 0.00000 0.00108 0.00108 1.91503 A30 1.92585 -0.00029 0.00000 -0.00076 -0.00076 1.92509 A31 1.91531 0.00027 0.00000 -0.00018 -0.00018 1.91513 A32 1.92539 0.00008 0.00000 0.00002 0.00002 1.92541 A33 1.91056 -0.00009 0.00000 0.00033 0.00033 1.91089 A34 1.87235 -0.00004 0.00000 -0.00053 -0.00053 1.87182 D1 0.50265 -0.01053 0.00000 0.00000 0.00000 0.50266 D2 -2.72694 -0.00568 0.00000 0.01647 0.01645 -2.71050 D3 0.13043 0.00245 0.00000 0.01005 0.01006 0.14049 D4 2.25477 0.00241 0.00000 0.01030 0.01031 2.26507 D5 -1.96881 0.00236 0.00000 0.00908 0.00909 -1.95972 D6 -2.92150 -0.00240 0.00000 -0.00653 -0.00654 -2.92804 D7 -0.79717 -0.00244 0.00000 -0.00628 -0.00629 -0.80346 D8 1.26244 -0.00249 0.00000 -0.00750 -0.00751 1.25493 D9 3.00519 -0.00002 0.00000 0.00672 0.00672 3.01191 D10 0.88721 0.00010 0.00000 0.00860 0.00860 0.89580 D11 -1.15652 -0.00003 0.00000 0.00733 0.00733 -1.14919 D12 3.14100 0.00003 0.00000 0.00159 0.00159 -3.14059 D13 1.01252 0.00002 0.00000 0.00166 0.00166 1.01418 D14 -1.01042 0.00005 0.00000 0.00211 0.00211 -1.00831 D15 -1.05804 -0.00000 0.00000 -0.00022 -0.00022 -1.05826 D16 3.09666 -0.00001 0.00000 -0.00015 -0.00015 3.09651 D17 1.07372 0.00002 0.00000 0.00030 0.00030 1.07402 D18 1.04546 -0.00003 0.00000 0.00041 0.00041 1.04588 D19 -1.08302 -0.00004 0.00000 0.00048 0.00048 -1.08254 D20 -3.10596 -0.00002 0.00000 0.00093 0.00093 -3.10503 D21 -3.14152 -0.00000 0.00000 0.00020 0.00020 -3.14133 D22 -1.01106 0.00000 0.00000 0.00014 0.00014 -1.01092 D23 1.01161 -0.00000 0.00000 0.00007 0.00007 1.01168 D24 -1.04551 -0.00000 0.00000 0.00021 0.00021 -1.04530 D25 1.08495 0.00000 0.00000 0.00015 0.00015 1.08510 D26 3.10762 0.00000 0.00000 0.00009 0.00009 3.10771 D27 1.04583 -0.00000 0.00000 0.00024 0.00024 1.04608 D28 -3.10689 0.00000 0.00000 0.00018 0.00018 -3.10671 D29 -1.08421 0.00000 0.00000 0.00012 0.00012 -1.08410 D30 -3.14010 0.00001 0.00000 0.00073 0.00073 -3.13937 D31 -1.02191 -0.00002 0.00000 0.00021 0.00021 -1.02170 D32 1.02084 0.00000 0.00000 0.00016 0.00016 1.02100 D33 1.01278 0.00002 0.00000 0.00080 0.00080 1.01358 D34 3.13097 -0.00001 0.00000 0.00028 0.00028 3.13125 D35 -1.10947 0.00001 0.00000 0.00024 0.00024 -1.10923 D36 -1.00960 0.00001 0.00000 0.00084 0.00084 -1.00877 D37 1.10859 -0.00002 0.00000 0.00031 0.00031 1.10890 D38 -3.13185 0.00000 0.00000 0.00027 0.00027 -3.13158 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.031446 0.001800 NO RMS Displacement 0.008112 0.001200 NO Predicted change in Energy=-1.677291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.052783 -0.362775 -0.007335 2 6 0 0.124654 -0.170095 1.185430 3 8 0 1.265866 -0.324739 1.904540 4 6 0 2.503136 -0.102087 1.189284 5 6 0 6.159515 0.048988 2.559399 6 6 0 5.008236 0.087956 1.549326 7 6 0 3.637917 -0.139711 2.201053 8 6 0 -1.038554 0.170513 2.087687 9 1 0 -1.973557 0.077655 1.533765 10 1 0 -1.047265 -0.488760 2.961175 11 1 0 -0.932491 1.197179 2.456473 12 1 0 2.444704 0.867609 0.680713 13 1 0 2.621399 -0.872787 0.419880 14 1 0 3.624125 -1.110936 2.713142 15 1 0 3.457029 0.622674 2.970283 16 1 0 5.010012 1.056859 1.030328 17 1 0 5.175162 -0.673304 0.774570 18 1 0 7.124746 0.214385 2.068143 19 1 0 6.038912 0.822086 3.327922 20 1 0 6.206056 -0.920711 3.069552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210364 0.000000 3 O 2.264572 1.357718 0.000000 4 C 2.739359 2.379457 1.446376 0.000000 5 C 6.637006 6.193168 4.951395 3.907575 0.000000 6 C 5.213720 4.903916 3.781777 2.537967 1.532060 7 C 4.216625 3.657243 2.397662 1.520796 2.553914 8 C 2.421680 1.511004 2.364142 3.664015 7.214532 9 H 2.583606 2.141309 3.285309 4.493523 8.197536 10 H 3.168286 2.151328 2.548324 3.986786 7.237974 11 H 3.078079 2.145353 2.730134 3.885535 7.185087 12 H 2.776426 2.591178 2.075839 1.096526 4.242572 13 H 2.653378 2.704363 2.083757 1.095421 4.236210 14 H 4.551398 3.932605 2.614064 2.143953 2.792358 15 H 4.628846 3.862500 2.614306 2.146427 2.793093 16 H 5.259870 5.039465 4.085547 2.766379 2.162225 17 H 5.191009 5.092118 4.084230 2.763694 2.162469 18 H 7.392793 7.065996 5.885907 4.715064 1.095610 19 H 6.954250 6.368135 5.111086 4.234334 1.096746 20 H 6.902268 6.410678 5.110569 4.232868 1.096694 6 7 8 9 10 6 C 0.000000 7 C 1.534391 0.000000 8 C 6.071270 4.688120 0.000000 9 H 6.981818 5.655188 1.090726 0.000000 10 H 6.244599 4.759259 1.094394 1.793417 0.000000 11 H 6.111099 4.768766 1.096036 1.785648 1.763601 12 H 2.816744 2.179423 3.820812 4.568671 4.385669 13 H 2.809923 2.177909 4.155154 4.822623 4.479369 14 H 2.169695 1.098045 4.875846 5.842749 4.719164 15 H 2.170550 1.098028 4.603661 5.643748 4.639400 16 H 1.099151 2.164491 6.203932 7.069832 6.542761 17 H 1.098922 2.163955 6.406760 7.228036 6.598022 18 H 2.182835 3.507282 8.163441 9.115008 8.250678 19 H 2.182806 2.821288 7.214795 8.244564 7.215728 20 H 2.182491 2.821275 7.391833 8.382210 7.266979 11 12 13 14 15 11 H 0.000000 12 H 3.829802 0.000000 13 H 4.589400 1.768681 0.000000 14 H 5.114295 3.071879 2.514205 0.000000 15 H 4.456673 2.515338 3.072334 1.760524 0.000000 16 H 6.112849 2.595930 3.130760 3.074391 2.522637 17 H 6.605371 3.136658 2.585983 2.520972 3.074524 18 H 8.126238 4.924882 4.917199 3.798269 3.799040 19 H 7.035665 4.464092 4.796739 3.153685 2.614152 20 H 7.471289 4.801292 4.457895 2.613347 3.154210 16 17 18 19 20 16 H 0.000000 17 H 1.756745 0.000000 18 H 2.501783 2.502439 0.000000 19 H 2.528377 3.082509 1.770700 0.000000 20 H 3.082164 2.528022 1.770665 1.769755 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7779828 0.7062801 0.6570622 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9595446951 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000576 -0.018924 0.000651 Rot= 0.999999 0.001697 -0.000028 -0.000277 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.330273525 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002054074 0.008187466 -0.001527303 2 6 -0.003014791 -0.015259458 0.001312399 3 8 0.000876450 0.013536863 0.001780088 4 6 0.000047882 -0.006419493 -0.001553665 5 6 -0.000013423 0.000002266 -0.000027011 6 6 0.000076325 0.000030086 -0.000053567 7 6 -0.000084035 -0.000058023 0.000017222 8 6 -0.000046650 -0.000038401 0.000075755 9 1 0.000025670 0.000020636 -0.000006987 10 1 0.000011124 0.000007611 -0.000000184 11 1 -0.000001395 0.000003254 0.000003016 12 1 0.000045991 0.000012498 0.000003522 13 1 0.000031991 -0.000022868 -0.000002158 14 1 -0.000005478 0.000003197 -0.000008030 15 1 -0.000030833 0.000003902 -0.000024313 16 1 0.000013561 -0.000002131 0.000004795 17 1 0.000007604 -0.000005838 0.000006271 18 1 0.000009589 0.000000560 0.000005679 19 1 -0.000002263 0.000001906 -0.000003775 20 1 -0.000001392 -0.000004030 -0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.015259458 RMS 0.003022407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010179757 RMS 0.001353633 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.68D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 6.9441D-01 9.0237D-02 Trust test= 9.69D-01 RLast= 3.01D-02 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00151 0.00235 0.00237 0.00248 Eigenvalues --- 0.03397 0.03465 0.04108 0.04161 0.04741 Eigenvalues --- 0.05390 0.05416 0.05518 0.06203 0.06283 Eigenvalues --- 0.06740 0.08200 0.08345 0.11249 0.12070 Eigenvalues --- 0.12447 0.13255 0.14240 0.15603 0.15883 Eigenvalues --- 0.16006 0.16137 0.16423 0.20901 0.21403 Eigenvalues --- 0.21914 0.23273 0.25054 0.26739 0.28007 Eigenvalues --- 0.28366 0.29539 0.33776 0.34080 0.34333 Eigenvalues --- 0.34511 0.34751 0.34809 0.34813 0.34814 Eigenvalues --- 0.34823 0.34847 0.34854 0.34955 0.35224 Eigenvalues --- 0.38031 0.45434 0.887851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.25632921D-07 EMin= 4.96234082D-04 Quartic linear search produced a step of -0.02382. Iteration 1 RMS(Cart)= 0.00284521 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28726 0.00008 0.00002 0.00001 0.00002 2.28728 R2 2.56572 0.00009 -0.00005 0.00037 0.00032 2.56603 R3 2.85538 0.00005 0.00001 0.00015 0.00016 2.85554 R4 2.73325 -0.00010 -0.00001 -0.00038 -0.00040 2.73286 R5 2.87389 -0.00008 -0.00000 -0.00023 -0.00023 2.87366 R6 2.07213 0.00001 -0.00001 0.00009 0.00008 2.07221 R7 2.07005 0.00002 0.00000 0.00003 0.00003 2.07008 R8 2.89517 -0.00002 -0.00000 -0.00006 -0.00007 2.89511 R9 2.07040 0.00001 0.00000 0.00002 0.00002 2.07042 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07245 0.00000 0.00000 0.00000 0.00000 2.07246 R12 2.89958 0.00011 0.00001 0.00042 0.00043 2.90001 R13 2.07709 -0.00000 -0.00000 -0.00002 -0.00002 2.07707 R14 2.07666 0.00000 0.00000 -0.00001 -0.00000 2.07666 R15 2.07500 -0.00001 0.00000 -0.00004 -0.00004 2.07497 R16 2.07497 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R17 2.06117 -0.00002 -0.00000 -0.00007 -0.00007 2.06110 R18 2.06810 -0.00001 -0.00000 0.00006 0.00006 2.06817 R19 2.07121 0.00000 -0.00000 -0.00007 -0.00007 2.07114 A1 2.15763 -0.00022 0.00004 -0.00021 -0.00017 2.15745 A2 2.18783 0.00046 -0.00004 0.00045 0.00041 2.18824 A3 1.93529 0.00003 -0.00003 -0.00029 -0.00032 1.93497 A4 2.02591 -0.00002 -0.00002 -0.00005 -0.00007 2.02584 A5 1.88125 0.00004 0.00000 0.00026 0.00026 1.88152 A6 1.89643 0.00002 0.00002 0.00030 0.00032 1.89675 A7 1.90857 0.00000 -0.00002 0.00017 0.00014 1.90871 A8 1.95002 -0.00004 0.00003 -0.00049 -0.00046 1.94956 A9 1.94908 -0.00004 -0.00000 -0.00030 -0.00030 1.94878 A10 1.87777 0.00002 -0.00002 0.00009 0.00006 1.87783 A11 1.94183 0.00002 0.00000 0.00011 0.00012 1.94195 A12 1.94059 -0.00001 -0.00000 -0.00005 -0.00006 1.94053 A13 1.94021 -0.00001 0.00000 -0.00004 -0.00004 1.94017 A14 1.88038 -0.00000 -0.00000 -0.00002 -0.00003 1.88035 A15 1.88039 -0.00000 -0.00000 -0.00001 -0.00001 1.88038 A16 1.87757 0.00001 -0.00000 0.00002 0.00002 1.87758 A17 1.96850 0.00000 0.00000 -0.00001 -0.00001 1.96849 A18 1.90976 -0.00001 0.00000 -0.00007 -0.00007 1.90969 A19 1.91033 -0.00001 -0.00000 -0.00008 -0.00008 1.91025 A20 1.91006 0.00001 0.00000 0.00011 0.00011 1.91017 A21 1.90956 0.00000 -0.00000 -0.00003 -0.00003 1.90953 A22 1.85199 0.00000 0.00000 0.00008 0.00008 1.85208 A23 1.96074 -0.00002 -0.00001 -0.00015 -0.00017 1.96058 A24 1.89946 0.00001 0.00002 0.00010 0.00012 1.89958 A25 1.90283 -0.00002 -0.00000 -0.00032 -0.00033 1.90251 A26 1.91829 0.00001 -0.00000 0.00009 0.00009 1.91838 A27 1.91948 0.00003 -0.00000 0.00013 0.00013 1.91961 A28 1.86016 0.00000 0.00000 0.00016 0.00017 1.86033 A29 1.91503 -0.00002 -0.00003 -0.00005 -0.00008 1.91495 A30 1.92509 -0.00000 0.00002 -0.00059 -0.00057 1.92452 A31 1.91513 0.00000 0.00000 0.00047 0.00048 1.91561 A32 1.92541 0.00002 -0.00000 -0.00012 -0.00012 1.92529 A33 1.91089 -0.00000 -0.00001 0.00046 0.00045 1.91134 A34 1.87182 -0.00000 0.00001 -0.00016 -0.00014 1.87168 D1 0.50266 -0.01018 -0.00000 0.00000 -0.00000 0.50266 D2 -2.71050 -0.00621 -0.00039 -0.00079 -0.00118 -2.71167 D3 0.14049 0.00200 -0.00024 -0.00930 -0.00953 0.13096 D4 2.26507 0.00201 -0.00025 -0.00986 -0.01011 2.25496 D5 -1.95972 0.00201 -0.00022 -0.01012 -0.01034 -1.97006 D6 -2.92804 -0.00202 0.00016 -0.00846 -0.00830 -2.93634 D7 -0.80346 -0.00201 0.00015 -0.00903 -0.00888 -0.81233 D8 1.25493 -0.00201 0.00018 -0.00929 -0.00911 1.24582 D9 3.01191 0.00002 -0.00016 0.00488 0.00472 3.01663 D10 0.89580 0.00003 -0.00020 0.00514 0.00493 0.90074 D11 -1.14919 -0.00001 -0.00017 0.00477 0.00460 -1.14460 D12 -3.14059 -0.00001 -0.00004 0.00002 -0.00001 -3.14061 D13 1.01418 -0.00001 -0.00004 -0.00006 -0.00010 1.01408 D14 -1.00831 -0.00001 -0.00005 -0.00014 -0.00019 -1.00850 D15 -1.05826 0.00002 0.00001 0.00027 0.00027 -1.05798 D16 3.09651 0.00002 0.00000 0.00018 0.00019 3.09670 D17 1.07402 0.00002 -0.00001 0.00011 0.00010 1.07412 D18 1.04588 -0.00001 -0.00001 -0.00017 -0.00018 1.04570 D19 -1.08254 -0.00001 -0.00001 -0.00025 -0.00026 -1.08280 D20 -3.10503 -0.00001 -0.00002 -0.00033 -0.00035 -3.10538 D21 -3.14133 -0.00000 -0.00000 -0.00007 -0.00008 -3.14140 D22 -1.01092 0.00000 -0.00000 0.00001 0.00001 -1.01092 D23 1.01168 -0.00000 -0.00000 0.00003 0.00002 1.01171 D24 -1.04530 -0.00000 -0.00001 -0.00006 -0.00007 -1.04537 D25 1.08510 0.00001 -0.00000 0.00002 0.00002 1.08512 D26 3.10771 -0.00000 -0.00000 0.00004 0.00003 3.10774 D27 1.04608 -0.00000 -0.00001 -0.00010 -0.00011 1.04597 D28 -3.10671 0.00000 -0.00000 -0.00002 -0.00003 -3.10673 D29 -1.08410 -0.00000 -0.00000 -0.00001 -0.00001 -1.08411 D30 -3.13937 -0.00001 -0.00002 -0.00048 -0.00050 -3.13987 D31 -1.02170 -0.00001 -0.00000 -0.00039 -0.00040 -1.02210 D32 1.02100 0.00002 -0.00000 -0.00006 -0.00006 1.02094 D33 1.01358 -0.00001 -0.00002 -0.00047 -0.00049 1.01309 D34 3.13125 -0.00000 -0.00001 -0.00037 -0.00038 3.13087 D35 -1.10923 0.00002 -0.00001 -0.00004 -0.00005 -1.10928 D36 -1.00877 -0.00002 -0.00002 -0.00061 -0.00063 -1.00939 D37 1.10890 -0.00001 -0.00001 -0.00052 -0.00052 1.10838 D38 -3.13158 0.00001 -0.00001 -0.00018 -0.00019 -3.13177 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011375 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-3.812954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.053844 -0.368794 -0.006232 2 6 0 0.124618 -0.171102 1.185792 3 8 0 1.265789 -0.321319 1.906221 4 6 0 2.502916 -0.099964 1.190737 5 6 0 6.160216 0.048479 2.558443 6 6 0 5.008386 0.087740 1.549063 7 6 0 3.638092 -0.138603 2.201841 8 6 0 -1.039625 0.170031 2.086654 9 1 0 -1.973591 0.081866 1.530293 10 1 0 -1.052119 -0.492838 2.957411 11 1 0 -0.931289 1.194756 2.460042 12 1 0 2.445727 0.869853 0.682168 13 1 0 2.620410 -0.870840 0.421365 14 1 0 3.623676 -1.109684 2.714143 15 1 0 3.458131 0.624228 2.970831 16 1 0 5.010672 1.056336 1.029522 17 1 0 5.174308 -0.674155 0.774718 18 1 0 7.125349 0.212815 2.066616 19 1 0 6.040625 0.822145 3.326551 20 1 0 6.206250 -0.920953 3.069155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210377 0.000000 3 O 2.264628 1.357886 0.000000 4 C 2.739153 2.379367 1.446166 0.000000 5 C 6.636223 6.193612 4.951520 3.907493 0.000000 6 C 5.212950 4.904095 3.781788 2.537914 1.532026 7 C 4.216090 3.657583 2.397623 1.520674 2.554070 8 C 2.422020 1.511088 2.364089 3.664037 7.216306 9 H 2.583505 2.141298 3.285950 4.493048 8.198599 10 H 3.165710 2.151014 2.550906 3.989206 7.243616 11 H 3.081832 2.145745 2.726235 3.883452 7.184224 12 H 2.780152 2.593216 2.075921 1.096567 4.241756 13 H 2.649934 2.702399 2.083691 1.095439 4.235856 14 H 4.548962 3.931946 2.614170 2.143922 2.792780 15 H 4.630137 3.864094 2.614157 2.146072 2.793352 16 H 5.260602 5.040293 4.085423 2.766200 2.162135 17 H 5.188669 5.091308 4.084276 2.763893 2.162380 18 H 7.391965 7.066362 5.886040 4.715070 1.095620 19 H 6.954663 6.369343 5.111155 4.234073 1.096745 20 H 6.900361 6.410583 5.110785 4.232867 1.096697 6 7 8 9 10 6 C 0.000000 7 C 1.534619 0.000000 8 C 6.072414 4.689303 0.000000 9 H 6.982005 5.656021 1.090689 0.000000 10 H 6.249018 4.763869 1.094427 1.793339 0.000000 11 H 6.110246 4.766944 1.096001 1.785876 1.763505 12 H 2.816101 2.179019 3.822305 4.568437 4.389600 13 H 2.809449 2.177601 4.153608 4.821018 4.479050 14 H 2.169944 1.098025 4.876247 5.843859 4.722577 15 H 2.170838 1.098017 4.606286 5.645610 4.646543 16 H 1.099139 2.164761 6.205576 7.069675 6.547834 17 H 1.098919 2.164129 6.406777 7.227373 6.600410 18 H 2.182897 3.507526 8.165111 9.115673 8.256055 19 H 2.182736 2.821378 7.217516 8.246346 7.223050 20 H 2.182434 2.821301 7.393123 8.383528 7.271842 11 12 13 14 15 11 H 0.000000 12 H 3.830227 0.000000 13 H 4.586661 1.768769 0.000000 14 H 5.111039 3.071653 2.514044 0.000000 15 H 4.455717 2.514612 3.071934 1.760609 0.000000 16 H 6.113302 2.595068 3.130051 3.074630 2.523051 17 H 6.603898 3.136508 2.585718 2.521014 3.074732 18 H 8.125787 4.924150 4.916872 3.798685 3.799389 19 H 7.035429 4.462996 4.796267 3.154148 2.614380 20 H 7.469385 4.800648 4.457752 2.613684 3.154269 16 17 18 19 20 16 H 0.000000 17 H 1.756787 0.000000 18 H 2.501789 2.502454 0.000000 19 H 2.528239 3.082413 1.770691 0.000000 20 H 3.082074 2.527895 1.770666 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7823501 0.7061856 0.6569850 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9545365558 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000079 -0.004768 0.000518 Rot= 1.000000 0.000690 -0.000012 -0.000017 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.330273893 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001993083 0.008233898 -0.001494179 2 6 -0.002915077 -0.015329643 0.001419130 3 8 0.000743263 0.013559089 0.001708445 4 6 0.000161550 -0.006461821 -0.001644759 5 6 -0.000007863 0.000000107 -0.000001005 6 6 0.000004961 0.000000431 0.000003076 7 6 0.000006349 0.000003243 0.000002203 8 6 -0.000001472 0.000007934 0.000001264 9 1 0.000004047 -0.000001752 -0.000000345 10 1 0.000004029 -0.000000334 0.000001519 11 1 0.000000446 -0.000001411 -0.000002536 12 1 0.000000016 0.000001040 0.000005483 13 1 0.000000207 -0.000006368 -0.000004427 14 1 0.000004198 -0.000000751 -0.000002357 15 1 0.000010432 -0.000000979 0.000005472 16 1 -0.000005367 0.000000088 0.000000315 17 1 -0.000006636 -0.000000732 0.000000447 18 1 -0.000000021 -0.000000621 -0.000000427 19 1 0.000001596 -0.000000243 0.000001063 20 1 0.000002260 -0.000001177 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.015329643 RMS 0.003031278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010177640 RMS 0.001353153 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.68D-07 DEPred=-3.81D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.46D-02 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00131 0.00234 0.00237 0.00248 Eigenvalues --- 0.03397 0.03478 0.04098 0.04151 0.04740 Eigenvalues --- 0.05389 0.05418 0.05476 0.06202 0.06276 Eigenvalues --- 0.06737 0.08224 0.08424 0.11094 0.12088 Eigenvalues --- 0.12491 0.13256 0.14229 0.15625 0.15837 Eigenvalues --- 0.16006 0.16148 0.16410 0.20673 0.21102 Eigenvalues --- 0.21916 0.23281 0.25063 0.26731 0.28037 Eigenvalues --- 0.28350 0.30140 0.33447 0.34101 0.34322 Eigenvalues --- 0.34610 0.34751 0.34809 0.34812 0.34816 Eigenvalues --- 0.34821 0.34847 0.34856 0.34952 0.35161 Eigenvalues --- 0.38292 0.45408 0.883381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.04097717D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81087 0.18913 Iteration 1 RMS(Cart)= 0.00276864 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28728 0.00001 -0.00000 0.00001 0.00001 2.28729 R2 2.56603 0.00003 -0.00006 0.00016 0.00010 2.56613 R3 2.85554 -0.00001 -0.00003 0.00003 0.00000 2.85555 R4 2.73286 -0.00004 0.00007 -0.00024 -0.00016 2.73270 R5 2.87366 0.00002 0.00004 -0.00004 -0.00000 2.87366 R6 2.07221 -0.00000 -0.00001 0.00006 0.00005 2.07226 R7 2.07008 0.00001 -0.00001 0.00001 0.00000 2.07008 R8 2.89511 -0.00000 0.00001 -0.00006 -0.00005 2.89506 R9 2.07042 -0.00000 -0.00000 0.00001 0.00000 2.07042 R10 2.07255 0.00000 0.00000 0.00001 0.00001 2.07255 R11 2.07246 0.00000 -0.00000 0.00001 0.00001 2.07246 R12 2.90001 -0.00001 -0.00008 0.00006 -0.00002 2.89999 R13 2.07707 -0.00000 0.00000 -0.00000 0.00000 2.07707 R14 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 R15 2.07497 -0.00000 0.00001 -0.00001 -0.00001 2.07496 R16 2.07495 0.00000 0.00000 0.00000 0.00001 2.07496 R17 2.06110 -0.00000 0.00001 -0.00002 -0.00001 2.06109 R18 2.06817 0.00000 -0.00001 -0.00001 -0.00002 2.06814 R19 2.07114 -0.00000 0.00001 0.00001 0.00002 2.07116 A1 2.15745 -0.00017 0.00003 0.00009 0.00012 2.15757 A2 2.18824 0.00039 -0.00008 0.00009 0.00001 2.18825 A3 1.93497 0.00006 0.00006 -0.00017 -0.00011 1.93486 A4 2.02584 0.00001 0.00001 0.00002 0.00003 2.02587 A5 1.88152 0.00001 -0.00005 0.00012 0.00007 1.88159 A6 1.89675 -0.00000 -0.00006 0.00002 -0.00004 1.89671 A7 1.90871 -0.00000 -0.00003 0.00011 0.00009 1.90880 A8 1.94956 -0.00000 0.00009 -0.00028 -0.00019 1.94937 A9 1.94878 -0.00001 0.00006 -0.00003 0.00002 1.94880 A10 1.87783 0.00000 -0.00001 0.00006 0.00005 1.87788 A11 1.94195 -0.00000 -0.00002 0.00001 -0.00001 1.94193 A12 1.94053 0.00000 0.00001 0.00001 0.00002 1.94055 A13 1.94017 0.00000 0.00001 0.00002 0.00003 1.94019 A14 1.88035 -0.00000 0.00000 -0.00002 -0.00001 1.88034 A15 1.88038 -0.00000 0.00000 -0.00002 -0.00001 1.88036 A16 1.87758 -0.00000 -0.00000 -0.00001 -0.00001 1.87757 A17 1.96849 -0.00000 0.00000 -0.00001 -0.00001 1.96848 A18 1.90969 0.00000 0.00001 0.00002 0.00003 1.90972 A19 1.91025 0.00000 0.00001 0.00003 0.00005 1.91030 A20 1.91017 -0.00000 -0.00002 0.00000 -0.00002 1.91015 A21 1.90953 -0.00000 0.00001 -0.00007 -0.00006 1.90947 A22 1.85208 0.00000 -0.00002 0.00003 0.00002 1.85209 A23 1.96058 -0.00001 0.00003 -0.00010 -0.00007 1.96051 A24 1.89958 0.00000 -0.00002 0.00003 0.00000 1.89958 A25 1.90251 0.00001 0.00006 0.00004 0.00010 1.90261 A26 1.91838 0.00000 -0.00002 -0.00001 -0.00003 1.91835 A27 1.91961 -0.00000 -0.00002 0.00001 -0.00002 1.91959 A28 1.86033 -0.00000 -0.00003 0.00005 0.00002 1.86035 A29 1.91495 -0.00000 0.00002 -0.00007 -0.00006 1.91490 A30 1.92452 -0.00000 0.00011 0.00003 0.00014 1.92466 A31 1.91561 -0.00000 -0.00009 -0.00008 -0.00017 1.91544 A32 1.92529 0.00000 0.00002 0.00017 0.00019 1.92548 A33 1.91134 0.00000 -0.00009 -0.00007 -0.00016 1.91118 A34 1.87168 0.00000 0.00003 0.00003 0.00005 1.87173 D1 0.50266 -0.01018 0.00000 0.00000 -0.00000 0.50265 D2 -2.71167 -0.00619 0.00022 0.00008 0.00031 -2.71136 D3 0.13096 0.00202 0.00180 0.00125 0.00305 0.13401 D4 2.25496 0.00202 0.00191 0.00143 0.00334 2.25830 D5 -1.97006 0.00202 0.00196 0.00143 0.00339 -1.96668 D6 -2.93634 -0.00202 0.00157 0.00115 0.00273 -2.93361 D7 -0.81233 -0.00202 0.00168 0.00133 0.00301 -0.80932 D8 1.24582 -0.00202 0.00172 0.00134 0.00306 1.24889 D9 3.01663 0.00001 -0.00089 0.00507 0.00418 3.02081 D10 0.90074 0.00001 -0.00093 0.00533 0.00439 0.90513 D11 -1.14460 0.00001 -0.00087 0.00517 0.00430 -1.14029 D12 -3.14061 0.00000 0.00000 0.00054 0.00054 -3.14007 D13 1.01408 0.00000 0.00002 0.00060 0.00062 1.01469 D14 -1.00850 -0.00000 0.00004 0.00051 0.00054 -1.00796 D15 -1.05798 0.00000 -0.00005 0.00048 0.00043 -1.05756 D16 3.09670 0.00000 -0.00004 0.00054 0.00050 3.09721 D17 1.07412 -0.00000 -0.00002 0.00045 0.00043 1.07455 D18 1.04570 0.00000 0.00003 0.00034 0.00038 1.04608 D19 -1.08280 0.00000 0.00005 0.00040 0.00045 -1.08235 D20 -3.10538 -0.00000 0.00007 0.00031 0.00038 -3.10500 D21 -3.14140 -0.00000 0.00001 -0.00006 -0.00005 -3.14145 D22 -1.01092 -0.00000 -0.00000 -0.00006 -0.00006 -1.01097 D23 1.01171 0.00000 -0.00000 0.00001 0.00001 1.01171 D24 -1.04537 -0.00000 0.00001 -0.00007 -0.00006 -1.04543 D25 1.08512 -0.00000 -0.00000 -0.00006 -0.00007 1.08505 D26 3.10774 0.00000 -0.00001 0.00000 -0.00001 3.10774 D27 1.04597 -0.00000 0.00002 -0.00006 -0.00004 1.04593 D28 -3.10673 -0.00000 0.00001 -0.00005 -0.00005 -3.10678 D29 -1.08411 0.00000 0.00000 0.00001 0.00001 -1.08409 D30 -3.13987 0.00000 0.00009 -0.00017 -0.00007 -3.13994 D31 -1.02210 0.00000 0.00008 -0.00021 -0.00013 -1.02223 D32 1.02094 -0.00000 0.00001 -0.00015 -0.00014 1.02080 D33 1.01309 0.00000 0.00009 -0.00018 -0.00009 1.01301 D34 3.13087 -0.00000 0.00007 -0.00022 -0.00015 3.13072 D35 -1.10928 -0.00000 0.00001 -0.00016 -0.00016 -1.10943 D36 -1.00939 0.00000 0.00012 -0.00018 -0.00006 -1.00946 D37 1.10838 0.00000 0.00010 -0.00022 -0.00012 1.10826 D38 -3.13177 -0.00000 0.00004 -0.00017 -0.00013 -3.13190 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011860 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-9.497121D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.054286 -0.373229 -0.005433 2 6 0 0.124594 -0.172406 1.186099 3 8 0 1.265806 -0.319230 1.907262 4 6 0 2.502784 -0.098068 1.191636 5 6 0 6.160629 0.047294 2.557997 6 6 0 5.008402 0.088259 1.549178 7 6 0 3.638334 -0.138520 2.202250 8 6 0 -1.040180 0.169893 2.085836 9 1 0 -1.974119 0.076364 1.530317 10 1 0 -1.050365 -0.488448 2.960036 11 1 0 -0.934560 1.196885 2.453766 12 1 0 2.446178 0.872426 0.684237 13 1 0 2.619490 -0.868146 0.421346 14 1 0 3.623821 -1.110338 2.713144 15 1 0 3.459027 0.623271 2.972427 16 1 0 5.010739 1.057540 1.030914 17 1 0 5.173684 -0.672679 0.773757 18 1 0 7.125604 0.211935 2.065959 19 1 0 6.041655 0.820008 3.327162 20 1 0 6.206575 -0.922812 3.067444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210381 0.000000 3 O 2.264752 1.357939 0.000000 4 C 2.739313 2.379358 1.446080 0.000000 5 C 6.635921 6.193876 4.951474 3.907416 0.000000 6 C 5.212778 4.904218 3.781706 2.537849 1.531999 7 C 4.215964 3.657879 2.397616 1.520674 2.554028 8 C 2.422033 1.511090 2.364043 3.663876 7.217314 9 H 2.583619 2.141254 3.285680 4.493083 8.199458 10 H 3.166628 2.151107 2.549826 3.988045 7.242036 11 H 3.080703 2.145634 2.727430 3.883968 7.188472 12 H 2.783604 2.594859 2.075840 1.096593 4.241340 13 H 2.647141 2.700631 2.083678 1.095439 4.235915 14 H 4.547040 3.931434 2.614485 2.143921 2.792773 15 H 4.631731 3.865555 2.614021 2.146147 2.793234 16 H 5.261896 5.040959 4.085096 2.766062 2.162135 17 H 5.187008 5.090542 4.084272 2.763785 2.162391 18 H 7.391660 7.066543 5.885963 4.714977 1.095621 19 H 6.955473 6.370295 5.111039 4.234022 1.096748 20 H 6.898933 6.410387 5.110923 4.232839 1.096701 6 7 8 9 10 6 C 0.000000 7 C 1.534607 0.000000 8 C 6.072892 4.690113 0.000000 9 H 6.982557 5.656615 1.090684 0.000000 10 H 6.247541 4.762414 1.094414 1.793441 0.000000 11 H 6.112784 4.770526 1.096011 1.785779 1.763538 12 H 2.815676 2.178901 3.822659 4.570404 4.388285 13 H 2.809558 2.177616 4.152256 4.819041 4.478498 14 H 2.169912 1.098022 4.877029 5.843310 4.721834 15 H 2.170816 1.098021 4.608086 5.647820 4.644425 16 H 1.099139 2.164736 6.205997 7.071093 6.545882 17 H 1.098919 2.164075 6.406527 7.226655 6.599435 18 H 2.182866 3.507485 8.165917 9.116483 8.254476 19 H 2.182727 2.821375 7.219136 8.248291 7.221052 20 H 2.182433 2.821265 7.394120 8.383607 7.270721 11 12 13 14 15 11 H 0.000000 12 H 3.829607 0.000000 13 H 4.585450 1.768824 0.000000 14 H 5.115602 3.071588 2.513896 0.000000 15 H 4.461126 2.514708 3.071996 1.760621 0.000000 16 H 6.114777 2.594499 3.130161 3.074595 2.523068 17 H 6.605176 3.136025 2.585790 2.520881 3.074685 18 H 8.129377 4.923661 4.916950 3.798650 3.799299 19 H 7.040769 4.462651 4.796336 3.154232 2.614290 20 H 7.474324 4.800327 4.457802 2.613678 3.154112 16 17 18 19 20 16 H 0.000000 17 H 1.756798 0.000000 18 H 2.501804 2.502463 0.000000 19 H 2.528233 3.082428 1.770686 0.000000 20 H 3.082088 2.527930 1.770660 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7855987 0.7061072 0.6569437 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9527021558 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000062 -0.003373 0.000340 Rot= 1.000000 0.000450 -0.000004 -0.000013 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.330274000 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001992698 0.008222931 -0.001486321 2 6 -0.002886656 -0.015300302 0.001471195 3 8 0.000687992 0.013543548 0.001657696 4 6 0.000207066 -0.006452907 -0.001646119 5 6 0.000007851 -0.000000194 0.000003815 6 6 -0.000005248 -0.000002883 -0.000000731 7 6 0.000007384 0.000000116 0.000002446 8 6 0.000000916 -0.000005599 -0.000010119 9 1 -0.000007242 0.000000556 0.000003520 10 1 -0.000000825 0.000000640 -0.000003342 11 1 0.000002317 0.000000496 -0.000001584 12 1 -0.000008242 -0.000001245 0.000003848 13 1 -0.000002814 -0.000002192 0.000004415 14 1 0.000001064 -0.000001668 0.000001708 15 1 0.000003899 -0.000001556 0.000000077 16 1 -0.000001603 0.000000207 0.000000525 17 1 -0.000000083 0.000001304 -0.000000479 18 1 0.000001206 -0.000000543 0.000000752 19 1 0.000000005 -0.000001083 -0.000000666 20 1 0.000000314 0.000000377 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.015300302 RMS 0.003026095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010172604 RMS 0.001352457 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-07 DEPred=-9.50D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.08D-02 DXMaxT set to 4.13D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00096 0.00234 0.00237 0.00249 Eigenvalues --- 0.03401 0.03477 0.04097 0.04162 0.04743 Eigenvalues --- 0.05389 0.05418 0.05607 0.06197 0.06262 Eigenvalues --- 0.06739 0.08215 0.08391 0.11376 0.12101 Eigenvalues --- 0.12491 0.13280 0.14222 0.15635 0.15901 Eigenvalues --- 0.16006 0.16158 0.16484 0.20566 0.21447 Eigenvalues --- 0.21917 0.23434 0.24823 0.27401 0.28037 Eigenvalues --- 0.28330 0.30445 0.33622 0.34072 0.34315 Eigenvalues --- 0.34586 0.34751 0.34809 0.34813 0.34816 Eigenvalues --- 0.34825 0.34847 0.34860 0.34968 0.35390 Eigenvalues --- 0.37344 0.45339 0.894571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.87314412D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35593 -0.24897 -0.10696 Iteration 1 RMS(Cart)= 0.00107832 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28729 -0.00002 0.00001 -0.00003 -0.00002 2.28727 R2 2.56613 0.00000 0.00007 -0.00005 0.00002 2.56615 R3 2.85555 -0.00000 0.00002 -0.00002 0.00000 2.85555 R4 2.73270 -0.00000 -0.00010 0.00006 -0.00004 2.73265 R5 2.87366 0.00002 -0.00002 0.00007 0.00005 2.87370 R6 2.07226 -0.00000 0.00003 -0.00001 0.00002 2.07228 R7 2.07008 -0.00000 0.00000 -0.00002 -0.00002 2.07006 R8 2.89506 0.00001 -0.00002 0.00004 0.00002 2.89508 R9 2.07042 0.00000 0.00000 -0.00000 0.00000 2.07042 R10 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R11 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R12 2.89999 0.00000 0.00004 -0.00004 0.00000 2.89999 R13 2.07707 -0.00000 -0.00000 0.00000 -0.00000 2.07707 R14 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07665 R15 2.07496 0.00000 -0.00001 0.00001 0.00000 2.07497 R16 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 R17 2.06109 0.00000 -0.00001 0.00002 0.00001 2.06110 R18 2.06814 -0.00000 -0.00000 -0.00001 -0.00001 2.06813 R19 2.07116 -0.00000 0.00000 0.00000 0.00000 2.07116 A1 2.15757 -0.00020 0.00002 0.00003 0.00005 2.15763 A2 2.18825 0.00038 0.00005 -0.00010 -0.00006 2.18819 A3 1.93486 0.00009 -0.00007 0.00008 0.00000 1.93486 A4 2.02587 0.00001 0.00000 0.00005 0.00005 2.02592 A5 1.88159 0.00001 0.00005 -0.00000 0.00005 1.88164 A6 1.89671 -0.00001 0.00002 -0.00010 -0.00008 1.89663 A7 1.90880 -0.00001 0.00005 -0.00007 -0.00003 1.90877 A8 1.94937 0.00001 -0.00012 0.00011 -0.00001 1.94936 A9 1.94880 -0.00000 -0.00002 0.00002 -0.00001 1.94879 A10 1.87788 0.00000 0.00003 0.00004 0.00006 1.87795 A11 1.94193 0.00000 0.00001 0.00000 0.00001 1.94195 A12 1.94055 -0.00000 0.00000 -0.00000 -0.00000 1.94055 A13 1.94019 0.00000 0.00001 0.00000 0.00001 1.94020 A14 1.88034 -0.00000 -0.00001 0.00000 -0.00000 1.88034 A15 1.88036 -0.00000 -0.00001 -0.00000 -0.00001 1.88035 A16 1.87757 -0.00000 -0.00000 -0.00000 -0.00000 1.87757 A17 1.96848 0.00000 -0.00000 0.00002 0.00001 1.96849 A18 1.90972 -0.00000 0.00000 -0.00000 0.00000 1.90973 A19 1.91030 -0.00000 0.00001 0.00000 0.00001 1.91031 A20 1.91015 -0.00000 0.00000 -0.00003 -0.00003 1.91012 A21 1.90947 -0.00000 -0.00002 0.00002 -0.00000 1.90947 A22 1.85209 0.00000 0.00001 -0.00001 0.00000 1.85209 A23 1.96051 0.00000 -0.00004 0.00004 -0.00001 1.96050 A24 1.89958 -0.00000 0.00001 -0.00001 0.00000 1.89959 A25 1.90261 0.00000 -0.00000 0.00004 0.00004 1.90265 A26 1.91835 -0.00000 -0.00000 -0.00002 -0.00002 1.91834 A27 1.91959 -0.00000 0.00001 -0.00003 -0.00002 1.91957 A28 1.86035 -0.00000 0.00002 -0.00003 -0.00000 1.86035 A29 1.91490 0.00001 -0.00003 0.00007 0.00004 1.91494 A30 1.92466 -0.00000 -0.00001 0.00001 0.00000 1.92466 A31 1.91544 -0.00001 -0.00001 -0.00003 -0.00004 1.91540 A32 1.92548 -0.00000 0.00005 -0.00005 0.00000 1.92548 A33 1.91118 -0.00000 -0.00001 -0.00000 -0.00001 1.91118 A34 1.87173 0.00000 0.00000 -0.00000 0.00000 1.87173 D1 0.50265 -0.01017 -0.00000 0.00000 0.00000 0.50265 D2 -2.71136 -0.00619 -0.00002 0.00001 0.00001 -2.71136 D3 0.13401 0.00202 0.00007 0.00003 0.00009 0.13410 D4 2.25830 0.00202 0.00011 0.00002 0.00012 2.25842 D5 -1.96668 0.00202 0.00010 0.00001 0.00010 -1.96658 D6 -2.93361 -0.00202 0.00008 -0.00000 0.00008 -2.93353 D7 -0.80932 -0.00202 0.00012 -0.00001 0.00011 -0.80921 D8 1.24889 -0.00202 0.00012 -0.00003 0.00009 1.24898 D9 3.02081 0.00001 0.00199 0.00009 0.00208 3.02289 D10 0.90513 -0.00000 0.00209 0.00001 0.00210 0.90723 D11 -1.14029 0.00000 0.00202 0.00006 0.00209 -1.13821 D12 -3.14007 -0.00000 0.00019 -0.00014 0.00005 -3.14002 D13 1.01469 -0.00000 0.00021 -0.00014 0.00007 1.01476 D14 -1.00796 -0.00000 0.00017 -0.00012 0.00005 -1.00791 D15 -1.05756 -0.00000 0.00018 -0.00020 -0.00002 -1.05758 D16 3.09721 -0.00000 0.00020 -0.00020 0.00000 3.09721 D17 1.07455 -0.00000 0.00016 -0.00018 -0.00002 1.07453 D18 1.04608 0.00000 0.00011 -0.00006 0.00005 1.04613 D19 -1.08235 0.00000 0.00013 -0.00006 0.00007 -1.08227 D20 -3.10500 0.00000 0.00010 -0.00004 0.00005 -3.10495 D21 -3.14145 0.00000 -0.00002 0.00002 -0.00001 -3.14146 D22 -1.01097 -0.00000 -0.00002 -0.00001 -0.00003 -1.01100 D23 1.01171 -0.00000 0.00000 -0.00002 -0.00002 1.01169 D24 -1.04543 0.00000 -0.00003 0.00002 -0.00000 -1.04543 D25 1.08505 -0.00000 -0.00002 -0.00000 -0.00002 1.08503 D26 3.10774 -0.00000 0.00000 -0.00002 -0.00002 3.10772 D27 1.04593 0.00000 -0.00003 0.00002 -0.00001 1.04592 D28 -3.10678 -0.00000 -0.00002 -0.00001 -0.00003 -3.10681 D29 -1.08409 -0.00000 0.00000 -0.00002 -0.00002 -1.08411 D30 -3.13994 0.00000 -0.00008 0.00012 0.00005 -3.13990 D31 -1.02223 0.00000 -0.00009 0.00012 0.00003 -1.02220 D32 1.02080 -0.00000 -0.00006 0.00006 0.00001 1.02081 D33 1.01301 0.00000 -0.00008 0.00013 0.00005 1.01306 D34 3.13072 0.00000 -0.00009 0.00013 0.00004 3.13076 D35 -1.10943 -0.00000 -0.00006 0.00007 0.00001 -1.10942 D36 -1.00946 0.00000 -0.00009 0.00016 0.00007 -1.00939 D37 1.10826 0.00000 -0.00010 0.00015 0.00005 1.10831 D38 -3.13190 -0.00000 -0.00007 0.00010 0.00003 -3.13187 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004461 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-4.230132D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.054475 -0.375590 -0.004953 2 6 0 0.124560 -0.173046 1.186289 3 8 0 1.265797 -0.318034 1.907800 4 6 0 2.502723 -0.097022 1.192081 5 6 0 6.160931 0.046687 2.557751 6 6 0 5.008481 0.088442 1.549204 7 6 0 3.638481 -0.138202 2.202468 8 6 0 -1.040566 0.169704 2.085398 9 1 0 -1.974403 0.074653 1.529958 10 1 0 -1.050325 -0.487321 2.960586 11 1 0 -0.935730 1.197329 2.451782 12 1 0 2.446286 0.873705 0.685090 13 1 0 2.619030 -0.866860 0.421503 14 1 0 3.623805 -1.110226 2.712968 15 1 0 3.459588 0.623324 2.973003 16 1 0 5.010982 1.057954 1.031374 17 1 0 5.173354 -0.672198 0.773404 18 1 0 7.125852 0.211241 2.065577 19 1 0 6.042366 0.819107 3.327275 20 1 0 6.206696 -0.923648 3.066776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210369 0.000000 3 O 2.264782 1.357948 0.000000 4 C 2.739417 2.379384 1.446058 0.000000 5 C 6.635856 6.194108 4.951545 3.907454 0.000000 6 C 5.212764 4.904362 3.781732 2.537865 1.532009 7 C 4.215941 3.658070 2.397665 1.520699 2.554049 8 C 2.421988 1.511090 2.364052 3.663885 7.218020 9 H 2.583605 2.141287 3.285707 4.493138 8.200049 10 H 3.166621 2.151106 2.549793 3.987994 7.242214 11 H 3.080605 2.145604 2.727447 3.883961 7.190119 12 H 2.785257 2.595631 2.075768 1.096602 4.241392 13 H 2.645780 2.699751 2.083633 1.095431 4.235940 14 H 4.546086 3.931128 2.614587 2.143947 2.792767 15 H 4.632585 3.866389 2.614102 2.146199 2.793242 16 H 5.262697 5.041475 4.085079 2.766073 2.162145 17 H 5.186207 5.090181 4.084272 2.763764 2.162406 18 H 7.391606 7.066747 5.886023 4.715014 1.095621 19 H 6.955996 6.370920 5.111126 4.234079 1.096748 20 H 6.898240 6.410305 5.111015 4.232873 1.096700 6 7 8 9 10 6 C 0.000000 7 C 1.534608 0.000000 8 C 6.073309 4.690628 0.000000 9 H 6.982925 5.657035 1.090688 0.000000 10 H 6.247611 4.762513 1.094409 1.793441 0.000000 11 H 6.113749 4.771709 1.096012 1.785778 1.763536 12 H 2.815701 2.178926 3.822907 4.571081 4.388231 13 H 2.809589 2.177627 4.151585 4.818169 4.478299 14 H 2.169903 1.098024 4.877338 5.843235 4.721951 15 H 2.170800 1.098020 4.609230 5.649042 4.644675 16 H 1.099139 2.164718 6.206544 7.071851 6.545928 17 H 1.098918 2.164072 6.406475 7.226382 6.599404 18 H 2.182884 3.507508 8.166548 9.117028 8.254630 19 H 2.182733 2.821399 7.220243 8.249433 7.221322 20 H 2.182446 2.821291 7.394683 8.383842 7.270902 11 12 13 14 15 11 H 0.000000 12 H 3.829356 0.000000 13 H 4.584674 1.768865 0.000000 14 H 5.116874 3.071615 2.513884 0.000000 15 H 4.463180 2.514759 3.072025 1.760620 0.000000 16 H 6.115584 2.594518 3.130221 3.074576 2.523023 17 H 6.605527 3.136002 2.585788 2.520888 3.074671 18 H 8.130845 4.923712 4.916984 3.798648 3.799306 19 H 7.042966 4.462724 4.796376 3.154225 2.614304 20 H 7.476030 4.800374 4.457807 2.613679 3.154128 16 17 18 19 20 16 H 0.000000 17 H 1.756797 0.000000 18 H 2.501834 2.502484 0.000000 19 H 2.528232 3.082438 1.770684 0.000000 20 H 3.082100 2.527959 1.770655 1.769762 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7876677 0.7060397 0.6568978 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9491291349 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000014 -0.001796 0.000201 Rot= 1.000000 0.000245 -0.000004 -0.000008 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.330274005 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001995446 0.008215510 -0.001515706 2 6 -0.002884447 -0.015290641 0.001503834 3 8 0.000670441 0.013538099 0.001651178 4 6 0.000219097 -0.006457513 -0.001637299 5 6 0.000004029 -0.000000097 0.000002165 6 6 -0.000004185 -0.000000362 -0.000001305 7 6 0.000001326 0.000000290 -0.000000542 8 6 0.000003911 -0.000002743 -0.000005278 9 1 -0.000002400 -0.000000053 0.000001886 10 1 -0.000001248 -0.000000265 -0.000000300 11 1 0.000000502 0.000000710 0.000000276 12 1 -0.000001547 -0.000001535 0.000002490 13 1 0.000000309 0.000000132 0.000001660 14 1 -0.000002415 -0.000000786 -0.000000604 15 1 0.000000509 -0.000000667 -0.000000115 16 1 0.000000919 0.000000321 -0.000000114 17 1 0.000000919 0.000000726 -0.000000207 18 1 -0.000000282 -0.000000232 -0.000000400 19 1 -0.000000308 -0.000000668 -0.000000523 20 1 -0.000000574 -0.000000224 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.015290641 RMS 0.003025016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010170989 RMS 0.001352219 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.82D-09 DEPred=-4.23D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.64D-03 DXMaxT set to 4.13D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00064 0.00091 0.00234 0.00237 0.00250 Eigenvalues --- 0.03399 0.03476 0.04098 0.04157 0.04742 Eigenvalues --- 0.05389 0.05418 0.05544 0.06202 0.06278 Eigenvalues --- 0.06741 0.08233 0.08516 0.11282 0.12093 Eigenvalues --- 0.12537 0.13237 0.14225 0.15642 0.15900 Eigenvalues --- 0.16008 0.16157 0.16414 0.20753 0.21358 Eigenvalues --- 0.21916 0.23203 0.24755 0.27366 0.28037 Eigenvalues --- 0.28459 0.30495 0.33918 0.34022 0.34370 Eigenvalues --- 0.34544 0.34753 0.34810 0.34813 0.34817 Eigenvalues --- 0.34825 0.34847 0.34868 0.34962 0.35229 Eigenvalues --- 0.36999 0.44848 0.895451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.67198139D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.09170 -0.08016 -0.01154 0.00000 Iteration 1 RMS(Cart)= 0.00013079 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28727 0.00000 -0.00000 0.00001 0.00000 2.28727 R2 2.56615 -0.00000 0.00000 -0.00001 -0.00001 2.56614 R3 2.85555 -0.00000 0.00000 -0.00001 -0.00001 2.85554 R4 2.73265 0.00001 -0.00001 0.00003 0.00002 2.73268 R5 2.87370 -0.00000 0.00000 -0.00001 -0.00000 2.87370 R6 2.07228 -0.00000 0.00000 -0.00001 -0.00001 2.07227 R7 2.07006 -0.00000 -0.00000 -0.00000 -0.00001 2.07006 R8 2.89508 0.00000 0.00000 0.00001 0.00001 2.89509 R9 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R11 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R12 2.89999 0.00000 -0.00000 -0.00000 -0.00000 2.89999 R13 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 R14 2.07665 -0.00000 -0.00000 -0.00000 -0.00000 2.07665 R15 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 R16 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 R17 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R18 2.06813 -0.00000 -0.00000 0.00000 -0.00000 2.06813 R19 2.07116 0.00000 0.00000 0.00000 0.00000 2.07117 A1 2.15763 -0.00021 0.00001 0.00002 0.00002 2.15765 A2 2.18819 0.00040 -0.00001 -0.00002 -0.00003 2.18816 A3 1.93486 0.00008 -0.00000 0.00001 0.00000 1.93487 A4 2.02592 0.00000 0.00001 0.00000 0.00001 2.02593 A5 1.88164 -0.00000 0.00001 -0.00001 -0.00001 1.88163 A6 1.89663 -0.00000 -0.00001 -0.00001 -0.00002 1.89661 A7 1.90877 0.00000 -0.00000 0.00000 -0.00000 1.90877 A8 1.94936 0.00000 -0.00000 0.00001 0.00001 1.94937 A9 1.94879 -0.00000 -0.00000 -0.00000 -0.00001 1.94879 A10 1.87795 0.00000 0.00001 0.00002 0.00002 1.87797 A11 1.94195 -0.00000 0.00000 -0.00000 -0.00000 1.94194 A12 1.94055 -0.00000 -0.00000 -0.00000 -0.00000 1.94055 A13 1.94020 -0.00000 0.00000 -0.00001 -0.00001 1.94019 A14 1.88034 0.00000 -0.00000 0.00000 0.00000 1.88034 A15 1.88035 0.00000 -0.00000 0.00000 0.00000 1.88036 A16 1.87757 0.00000 -0.00000 0.00000 0.00000 1.87757 A17 1.96849 0.00000 0.00000 -0.00000 0.00000 1.96849 A18 1.90973 -0.00000 0.00000 -0.00001 -0.00001 1.90972 A19 1.91031 -0.00000 0.00000 -0.00001 -0.00001 1.91030 A20 1.91012 0.00000 -0.00000 0.00001 0.00000 1.91013 A21 1.90947 0.00000 -0.00000 0.00001 0.00001 1.90948 A22 1.85209 -0.00000 0.00000 -0.00000 -0.00000 1.85209 A23 1.96050 0.00000 -0.00000 0.00001 0.00001 1.96051 A24 1.89959 -0.00000 0.00000 -0.00002 -0.00002 1.89956 A25 1.90265 0.00000 0.00001 0.00000 0.00001 1.90266 A26 1.91834 0.00000 -0.00000 0.00002 0.00002 1.91835 A27 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A28 1.86035 0.00000 -0.00000 -0.00000 -0.00000 1.86034 A29 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A30 1.92466 0.00000 0.00000 0.00001 0.00001 1.92467 A31 1.91540 -0.00000 -0.00001 -0.00000 -0.00001 1.91539 A32 1.92548 -0.00000 0.00000 -0.00002 -0.00001 1.92547 A33 1.91118 -0.00000 -0.00000 -0.00000 -0.00000 1.91117 A34 1.87173 0.00000 0.00000 -0.00000 -0.00000 1.87173 D1 0.50265 -0.01017 0.00000 0.00000 0.00000 0.50265 D2 -2.71136 -0.00619 0.00000 -0.00003 -0.00002 -2.71138 D3 0.13410 0.00202 0.00004 -0.00000 0.00004 0.13414 D4 2.25842 0.00202 0.00005 -0.00001 0.00004 2.25846 D5 -1.96658 0.00202 0.00005 -0.00001 0.00004 -1.96654 D6 -2.93353 -0.00202 0.00004 0.00001 0.00005 -2.93348 D7 -0.80921 -0.00202 0.00005 0.00000 0.00005 -0.80916 D8 1.24898 -0.00202 0.00004 0.00001 0.00005 1.24903 D9 3.02289 0.00000 0.00024 0.00000 0.00024 3.02313 D10 0.90723 0.00000 0.00024 0.00000 0.00025 0.90748 D11 -1.13821 -0.00000 0.00024 -0.00001 0.00023 -1.13798 D12 -3.14002 0.00000 0.00001 0.00001 0.00002 -3.14000 D13 1.01476 -0.00000 0.00001 -0.00000 0.00001 1.01478 D14 -1.00791 0.00000 0.00001 0.00001 0.00002 -1.00789 D15 -1.05758 -0.00000 0.00000 -0.00001 -0.00000 -1.05758 D16 3.09721 -0.00000 0.00001 -0.00002 -0.00001 3.09720 D17 1.07453 -0.00000 0.00000 -0.00000 -0.00000 1.07453 D18 1.04613 0.00000 0.00001 0.00002 0.00003 1.04616 D19 -1.08227 -0.00000 0.00001 0.00001 0.00002 -1.08225 D20 -3.10495 0.00000 0.00001 0.00002 0.00003 -3.10492 D21 -3.14146 0.00000 -0.00000 0.00001 0.00001 -3.14145 D22 -1.01100 0.00000 -0.00000 0.00001 0.00001 -1.01099 D23 1.01169 -0.00000 -0.00000 0.00000 -0.00000 1.01169 D24 -1.04543 0.00000 -0.00000 0.00001 0.00001 -1.04542 D25 1.08503 0.00000 -0.00000 0.00001 0.00001 1.08504 D26 3.10772 -0.00000 -0.00000 0.00000 0.00000 3.10772 D27 1.04592 0.00000 -0.00000 0.00001 0.00001 1.04593 D28 -3.10681 0.00000 -0.00000 0.00001 0.00001 -3.10680 D29 -1.08411 -0.00000 -0.00000 0.00000 -0.00000 -1.08412 D30 -3.13990 0.00000 0.00000 0.00000 0.00001 -3.13989 D31 -1.02220 -0.00000 0.00000 -0.00001 -0.00001 -1.02220 D32 1.02081 -0.00000 -0.00000 -0.00000 -0.00000 1.02081 D33 1.01306 0.00000 0.00000 0.00001 0.00001 1.01307 D34 3.13076 -0.00000 0.00000 -0.00001 -0.00000 3.13075 D35 -1.10942 0.00000 -0.00000 0.00000 0.00000 -1.10942 D36 -1.00939 0.00000 0.00001 0.00000 0.00001 -1.00938 D37 1.10831 -0.00000 0.00000 -0.00001 -0.00001 1.10830 D38 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.993627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2104 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3579 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4461 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5207 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0966 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0954 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0944 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6229 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.3742 -DE/DX = 0.0004 ! ! A3 A(3,2,8) 110.8595 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.0768 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.81 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.669 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3645 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.6903 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6575 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.5984 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2653 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1852 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1652 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7355 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7363 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5767 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7864 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4192 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4524 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.442 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4045 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1171 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3286 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.8382 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0138 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9126 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9832 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.59 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.7178 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.2749 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7442 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.3219 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.5023 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2423 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 28.8 -DE/DX = -0.0102 ! ! D2 D(8,2,3,4) -155.3495 -DE/DX = -0.0062 ! ! D3 D(1,2,8,9) 7.6833 -DE/DX = 0.002 ! ! D4 D(1,2,8,10) 129.3982 -DE/DX = 0.002 ! ! D5 D(1,2,8,11) -112.6765 -DE/DX = 0.002 ! ! D6 D(3,2,8,9) -168.079 -DE/DX = -0.002 ! ! D7 D(3,2,8,10) -46.3641 -DE/DX = -0.002 ! ! D8 D(3,2,8,11) 71.5612 -DE/DX = -0.002 ! ! D9 D(2,3,4,7) 173.1989 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 51.9807 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.2145 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9098 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.1417 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.749 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.5947 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4569 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5661 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.9387 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.0097 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9005 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9922 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.926 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9658 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8987 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1675 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0593 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9268 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.007 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1152 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9028 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5675 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4882 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0438 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3792 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5651 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8338 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5015 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01377505 RMS(Int)= 0.00405101 Iteration 2 RMS(Cart)= 0.00016039 RMS(Int)= 0.00404942 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00404942 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404942 Iteration 1 RMS(Cart)= 0.00520529 RMS(Int)= 0.00152898 Iteration 2 RMS(Cart)= 0.00196568 RMS(Int)= 0.00169902 Iteration 3 RMS(Cart)= 0.00074177 RMS(Int)= 0.00183833 Iteration 4 RMS(Cart)= 0.00027984 RMS(Int)= 0.00189896 Iteration 5 RMS(Cart)= 0.00010556 RMS(Int)= 0.00192284 Iteration 6 RMS(Cart)= 0.00003982 RMS(Int)= 0.00193199 Iteration 7 RMS(Cart)= 0.00001502 RMS(Int)= 0.00193545 Iteration 8 RMS(Cart)= 0.00000567 RMS(Int)= 0.00193677 Iteration 9 RMS(Cart)= 0.00000214 RMS(Int)= 0.00193726 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00193745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.037736 -0.434371 0.002175 2 6 0 0.123821 -0.189458 1.184436 3 8 0 1.265989 -0.337920 1.903757 4 6 0 2.501467 -0.098338 1.191481 5 6 0 6.158790 0.047590 2.559300 6 6 0 5.006038 0.097412 1.551456 7 6 0 3.637523 -0.147708 2.201165 8 6 0 -1.032104 0.184698 2.082929 9 1 0 -1.970810 0.081063 1.537304 10 1 0 -1.039288 -0.448782 2.975361 11 1 0 -0.917883 1.221009 2.421042 12 1 0 2.438898 0.879597 0.699265 13 1 0 2.622547 -0.855680 0.409334 14 1 0 3.628954 -1.127450 2.696859 15 1 0 3.453905 0.600907 2.983167 16 1 0 5.002435 1.074677 1.048395 17 1 0 5.175645 -0.650320 0.764201 18 1 0 7.122631 0.225652 2.069706 19 1 0 6.035418 0.807486 3.340461 20 1 0 6.210671 -0.930064 3.053539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210427 0.000000 3 O 2.265817 1.357944 0.000000 4 C 2.756327 2.379402 1.446078 0.000000 5 C 6.651202 6.194134 4.951551 3.907459 0.000000 6 C 5.231357 4.904390 3.781745 2.537868 1.532015 7 C 4.228026 3.658084 2.397666 1.520698 2.554054 8 C 2.420194 1.511108 2.363570 3.655258 7.207960 9 H 2.580029 2.141303 3.284312 4.489214 8.193656 10 H 3.162282 2.151159 2.544588 3.980200 7.227159 11 H 3.082922 2.145638 2.732607 3.865805 7.174631 12 H 2.824540 2.595737 2.075780 1.096607 4.241411 13 H 2.650383 2.699679 2.083657 1.095437 4.235949 14 H 4.542964 3.931056 2.614569 2.143936 2.792797 15 H 4.650627 3.866467 2.614096 2.146211 2.793246 16 H 5.293396 5.041568 4.085107 2.766094 2.162152 17 H 5.198599 5.090178 4.084310 2.763780 2.162414 18 H 7.409862 7.066778 5.886035 4.715019 1.095627 19 H 6.975568 6.370974 5.111117 4.234081 1.096756 20 H 6.903743 6.410287 5.111019 4.232874 1.096709 6 7 8 9 10 6 C 0.000000 7 C 1.534614 0.000000 8 C 6.062116 4.682936 0.000000 9 H 6.976882 5.652119 1.090695 0.000000 10 H 6.234726 4.750009 1.094434 1.793454 0.000000 11 H 6.091920 4.761665 1.096042 1.785812 1.763579 12 H 2.815715 2.178936 3.800692 4.559111 4.363827 13 H 2.809601 2.177627 4.152082 4.821694 4.489889 14 H 2.169930 1.098034 4.880994 5.844863 4.725530 15 H 2.170811 1.098029 4.594338 5.638111 4.614184 16 H 1.099149 2.164737 6.186920 7.060626 6.522004 17 H 1.098927 2.164094 6.400972 7.225263 6.599639 18 H 2.182886 3.507514 8.154849 9.110161 8.239660 19 H 2.182743 2.821399 7.205492 8.238856 7.194649 20 H 2.182453 2.821296 7.392061 8.382003 7.266337 11 12 13 14 15 11 H 0.000000 12 H 3.788014 0.000000 13 H 4.571023 1.768890 0.000000 14 H 5.124945 3.071620 2.513858 0.000000 15 H 4.451184 2.514779 3.072038 1.760634 0.000000 16 H 6.079122 2.594546 3.130262 3.074613 2.523042 17 H 6.586203 3.136024 2.585809 2.520926 3.074698 18 H 8.109503 4.923729 4.916998 3.798682 3.799312 19 H 7.026004 4.462743 4.796385 3.154246 2.614296 20 H 7.472848 4.800391 4.457801 2.613704 3.154138 16 17 18 19 20 16 H 0.000000 17 H 1.756811 0.000000 18 H 2.501830 2.502484 0.000000 19 H 2.528243 3.082454 1.770700 0.000000 20 H 3.082113 2.527964 1.770671 1.769779 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7677796 0.7054616 0.6569839 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8760148215 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004061 -0.054867 -0.000362 Rot= 0.999985 0.005492 -0.000103 -0.000527 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.329187955 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002939211 0.009501509 -0.001843868 2 6 -0.005070570 -0.018501454 0.002180801 3 8 0.001591985 0.015016657 0.001634483 4 6 0.000364190 -0.007093430 -0.001808706 5 6 0.000007617 0.000003131 0.000006683 6 6 0.000015757 -0.000016175 -0.000001512 7 6 0.000089459 0.000088018 -0.000089899 8 6 -0.000022963 0.000814910 -0.000214528 9 1 -0.000027461 0.000056695 0.000005365 10 1 0.000149796 -0.000030396 -0.000071394 11 1 -0.000111151 0.000041223 0.000151190 12 1 0.000079307 0.000151138 0.000091666 13 1 0.000065901 -0.000038917 0.000014823 14 1 -0.000048322 0.000005500 -0.000042017 15 1 -0.000021389 -0.000009582 -0.000016293 16 1 0.000006437 0.000004625 0.000002863 17 1 -0.000002571 0.000005786 0.000009405 18 1 -0.000004366 -0.000001703 0.000002556 19 1 0.000000906 -0.000004717 -0.000004449 20 1 -0.000001773 0.000007183 -0.000007169 ------------------------------------------------------------------- Cartesian Forces: Max 0.018501454 RMS 0.003559888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011326142 RMS 0.001516030 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00091 0.00234 0.00237 0.00250 Eigenvalues --- 0.03399 0.03476 0.04102 0.04157 0.04742 Eigenvalues --- 0.05389 0.05418 0.05544 0.06201 0.06279 Eigenvalues --- 0.06741 0.08233 0.08516 0.11282 0.12093 Eigenvalues --- 0.12537 0.13237 0.14223 0.15641 0.15899 Eigenvalues --- 0.16008 0.16157 0.16413 0.20753 0.21344 Eigenvalues --- 0.21916 0.23199 0.24753 0.27365 0.28037 Eigenvalues --- 0.28460 0.30495 0.33916 0.34017 0.34370 Eigenvalues --- 0.34542 0.34753 0.34810 0.34813 0.34817 Eigenvalues --- 0.34825 0.34847 0.34868 0.34962 0.35227 Eigenvalues --- 0.36992 0.44849 0.895441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.12328589D-05 EMin= 6.35711005D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02010482 RMS(Int)= 0.00021228 Iteration 2 RMS(Cart)= 0.00032730 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000772 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28738 -0.00033 0.00000 -0.00068 -0.00068 2.28669 R2 2.56614 0.00081 0.00000 0.00278 0.00278 2.56892 R3 2.85558 0.00015 0.00000 -0.00031 -0.00031 2.85527 R4 2.73269 0.00023 0.00000 -0.00001 -0.00001 2.73268 R5 2.87370 -0.00006 0.00000 -0.00018 -0.00018 2.87352 R6 2.07229 0.00009 0.00000 0.00065 0.00065 2.07294 R7 2.07008 0.00002 0.00000 -0.00032 -0.00032 2.06976 R8 2.89509 0.00000 0.00000 0.00003 0.00003 2.89512 R9 2.07043 -0.00001 0.00000 -0.00002 -0.00002 2.07041 R10 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R11 2.07248 -0.00001 0.00000 -0.00004 -0.00004 2.07244 R12 2.90000 0.00002 0.00000 -0.00004 -0.00004 2.89996 R13 2.07709 0.00000 0.00000 0.00004 0.00004 2.07713 R14 2.07667 -0.00001 0.00000 -0.00005 -0.00005 2.07662 R15 2.07498 -0.00002 0.00000 -0.00003 -0.00003 2.07495 R16 2.07497 -0.00001 0.00000 -0.00006 -0.00006 2.07492 R17 2.06111 0.00002 0.00000 0.00002 0.00002 2.06114 R18 2.06818 -0.00004 0.00000 0.00013 0.00013 2.06831 R19 2.07122 0.00007 0.00000 0.00002 0.00002 2.07124 A1 2.15926 -0.00091 0.00000 -0.00113 -0.00117 2.15809 A2 2.18518 0.00090 0.00000 0.00181 0.00177 2.18695 A3 1.93425 0.00049 0.00000 0.00079 0.00075 1.93500 A4 2.02593 0.00035 0.00000 0.00097 0.00097 2.02689 A5 1.88162 0.00011 0.00000 0.00033 0.00033 1.88195 A6 1.89662 0.00000 0.00000 -0.00105 -0.00105 1.89557 A7 1.90877 0.00002 0.00000 0.00122 0.00122 1.91000 A8 1.94937 -0.00016 0.00000 -0.00227 -0.00228 1.94710 A9 1.94879 -0.00008 0.00000 -0.00010 -0.00010 1.94868 A10 1.87797 0.00010 0.00000 0.00189 0.00189 1.87986 A11 1.94194 0.00000 0.00000 -0.00003 -0.00003 1.94191 A12 1.94055 0.00000 0.00000 -0.00002 -0.00002 1.94052 A13 1.94019 -0.00000 0.00000 -0.00006 -0.00006 1.94013 A14 1.88035 -0.00000 0.00000 0.00005 0.00005 1.88040 A15 1.88036 0.00000 0.00000 0.00003 0.00003 1.88039 A16 1.87757 0.00000 0.00000 0.00004 0.00004 1.87761 A17 1.96849 0.00000 0.00000 -0.00004 -0.00004 1.96845 A18 1.90972 -0.00001 0.00000 -0.00015 -0.00015 1.90957 A19 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A20 1.91013 0.00000 0.00000 0.00010 0.00010 1.91023 A21 1.90948 -0.00000 0.00000 0.00006 0.00006 1.90954 A22 1.85209 0.00000 0.00000 0.00003 0.00003 1.85212 A23 1.96050 0.00007 0.00000 0.00023 0.00023 1.96074 A24 1.89956 -0.00007 0.00000 -0.00092 -0.00092 1.89865 A25 1.90266 -0.00003 0.00000 0.00008 0.00008 1.90274 A26 1.91836 0.00001 0.00000 0.00037 0.00037 1.91872 A27 1.91957 -0.00001 0.00000 0.00011 0.00011 1.91968 A28 1.86035 0.00002 0.00000 0.00011 0.00011 1.86046 A29 1.91493 0.00007 0.00000 0.00111 0.00111 1.91604 A30 1.92469 -0.00030 0.00000 -0.00129 -0.00129 1.92340 A31 1.91539 0.00028 0.00000 0.00016 0.00016 1.91555 A32 1.92546 0.00009 0.00000 -0.00008 -0.00008 1.92538 A33 1.91118 -0.00010 0.00000 0.00078 0.00078 1.91196 A34 1.87173 -0.00004 0.00000 -0.00071 -0.00071 1.87102 D1 0.56549 -0.01133 0.00000 0.00000 0.00000 0.56549 D2 -2.67324 -0.00610 0.00000 0.01606 0.01604 -2.65720 D3 0.12169 0.00262 0.00000 0.00089 0.00090 0.12258 D4 2.24600 0.00258 0.00000 0.00068 0.00069 2.24668 D5 -1.97899 0.00252 0.00000 -0.00087 -0.00086 -1.97985 D6 -2.92102 -0.00257 0.00000 -0.01526 -0.01527 -2.93629 D7 -0.79671 -0.00261 0.00000 -0.01547 -0.01548 -0.81219 D8 1.26149 -0.00267 0.00000 -0.01702 -0.01702 1.24446 D9 3.02313 0.00001 0.00000 0.03963 0.03963 3.06277 D10 0.90748 0.00012 0.00000 0.04279 0.04279 0.95027 D11 -1.13798 -0.00001 0.00000 0.04043 0.04043 -1.09754 D12 -3.14000 0.00002 0.00000 0.00363 0.00363 -3.13637 D13 1.01478 0.00001 0.00000 0.00365 0.00365 1.01843 D14 -1.00789 0.00004 0.00000 0.00398 0.00398 -1.00391 D15 -1.05758 0.00000 0.00000 0.00120 0.00121 -1.05638 D16 3.09720 -0.00001 0.00000 0.00123 0.00123 3.09842 D17 1.07453 0.00002 0.00000 0.00155 0.00155 1.07608 D18 1.04616 -0.00003 0.00000 0.00197 0.00197 1.04813 D19 -1.08225 -0.00004 0.00000 0.00199 0.00199 -1.08026 D20 -3.10492 -0.00001 0.00000 0.00232 0.00232 -3.10260 D21 -3.14145 -0.00000 0.00000 0.00014 0.00014 -3.14131 D22 -1.01099 0.00000 0.00000 0.00014 0.00014 -1.01085 D23 1.01169 -0.00000 0.00000 0.00008 0.00008 1.01178 D24 -1.04542 -0.00000 0.00000 0.00017 0.00017 -1.04525 D25 1.08504 0.00000 0.00000 0.00017 0.00017 1.08521 D26 3.10772 0.00000 0.00000 0.00012 0.00012 3.10784 D27 1.04593 -0.00000 0.00000 0.00016 0.00016 1.04609 D28 -3.10680 0.00000 0.00000 0.00016 0.00016 -3.10664 D29 -1.08411 0.00000 0.00000 0.00011 0.00011 -1.08401 D30 -3.13989 0.00001 0.00000 0.00014 0.00014 -3.13975 D31 -1.02221 -0.00002 0.00000 -0.00061 -0.00061 -1.02282 D32 1.02081 0.00000 0.00000 -0.00020 -0.00020 1.02061 D33 1.01307 0.00001 0.00000 0.00029 0.00029 1.01336 D34 3.13075 -0.00001 0.00000 -0.00047 -0.00047 3.13029 D35 -1.10941 0.00001 0.00000 -0.00005 -0.00005 -1.10947 D36 -1.00939 0.00001 0.00000 0.00016 0.00016 -1.00922 D37 1.10830 -0.00002 0.00000 -0.00059 -0.00059 1.10771 D38 -3.13187 0.00000 0.00000 -0.00018 -0.00018 -3.13205 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.103684 0.001800 NO RMS Displacement 0.020137 0.001200 NO Predicted change in Energy=-2.089585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.042981 -0.489239 0.015317 2 6 0 0.121855 -0.212931 1.190771 3 8 0 1.266282 -0.325194 1.915820 4 6 0 2.499712 -0.084396 1.200422 5 6 0 6.163044 0.040264 2.554241 6 6 0 5.006204 0.103469 1.551822 7 6 0 3.640032 -0.146867 2.204412 8 6 0 -1.037368 0.187292 2.073363 9 1 0 -1.974392 0.070661 1.527447 10 1 0 -1.048612 -0.422507 2.982184 11 1 0 -0.922176 1.231715 2.385207 12 1 0 2.439202 0.899829 0.719852 13 1 0 2.615222 -0.834283 0.410521 14 1 0 3.631328 -1.132384 2.688480 15 1 0 3.460907 0.592856 2.995819 16 1 0 5.002269 1.086495 1.060070 17 1 0 5.171332 -0.635422 0.755359 18 1 0 7.125108 0.222505 2.062718 19 1 0 6.044055 0.791255 3.344622 20 1 0 6.215399 -0.943117 3.036884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210065 0.000000 3 O 2.266117 1.359417 0.000000 4 C 2.757516 2.381348 1.446072 0.000000 5 C 6.646930 6.198316 4.951708 3.907476 0.000000 6 C 5.229315 4.907885 3.781965 2.537968 1.532030 7 C 4.224705 3.661885 2.397868 1.520601 2.554014 8 C 2.420826 1.510942 2.365220 3.653323 7.217949 9 H 2.582599 2.141968 3.287781 4.488718 8.202018 10 H 3.162013 2.150134 2.550557 3.984921 7.239149 11 H 3.083762 2.145619 2.726471 3.852944 7.186687 12 H 2.857928 2.613445 2.075274 1.096953 4.239202 13 H 2.625198 2.685469 2.084402 1.095270 4.236438 14 H 4.520582 3.924910 2.615721 2.143163 2.793333 15 H 4.662246 3.880304 2.612583 2.146163 2.793188 16 H 5.307446 5.052132 4.084455 2.766492 2.162070 17 H 5.183533 5.085794 4.085624 2.763923 2.162411 18 H 7.406413 7.070746 5.886204 4.715086 1.095616 19 H 6.981177 6.381216 5.110289 4.233997 1.096744 20 H 6.887279 6.408789 5.111982 4.232768 1.096687 6 7 8 9 10 6 C 0.000000 7 C 1.534591 0.000000 8 C 6.066613 4.691152 0.000000 9 H 6.980716 5.659271 1.090707 0.000000 10 H 6.243668 4.760703 1.094503 1.793472 0.000000 11 H 6.092057 4.769373 1.096054 1.786325 1.763184 12 H 2.813514 2.177495 3.798189 4.562844 4.362519 13 H 2.810470 2.177342 4.141264 4.809470 4.495185 14 H 2.170163 1.098016 4.890463 5.849735 4.742576 15 H 2.170846 1.097999 4.609759 5.654315 4.622435 16 H 1.099171 2.164808 6.189713 7.065703 6.525701 17 H 1.098901 2.164099 6.400153 7.221914 6.609977 18 H 2.182874 3.507459 8.162559 9.116495 8.250525 19 H 2.182731 2.821255 7.219933 8.253295 7.204895 20 H 2.182407 2.821265 7.403298 8.389208 7.282849 11 12 13 14 15 11 H 0.000000 12 H 3.765955 0.000000 13 H 4.547628 1.770258 0.000000 14 H 5.139585 3.070268 2.512056 0.000000 15 H 4.471286 2.513591 3.071754 1.760669 0.000000 16 H 6.072572 2.592278 3.131980 3.074837 2.523213 17 H 6.578256 3.134133 2.586921 2.521020 3.074718 18 H 8.116729 4.921359 4.917889 3.799185 3.799238 19 H 7.045769 4.460513 4.796688 3.154705 2.614132 20 H 7.489964 4.798411 4.457678 2.614313 3.154065 16 17 18 19 20 16 H 0.000000 17 H 1.756825 0.000000 18 H 2.501645 2.502493 0.000000 19 H 2.528174 3.082424 1.770714 0.000000 20 H 3.082013 2.527866 1.770662 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7908117 0.7045525 0.6566711 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8142782381 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000171 -0.049234 0.005267 Rot= 0.999983 0.005857 -0.000144 -0.000405 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.329209477 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002315787 0.008636108 -0.002140990 2 6 -0.003291742 -0.016158035 0.002436140 3 8 0.000591563 0.014418467 0.001286023 4 6 0.000376774 -0.006884886 -0.001620646 5 6 -0.000005654 -0.000004267 -0.000005243 6 6 0.000016048 0.000001396 0.000013095 7 6 0.000020616 -0.000025837 -0.000007807 8 6 0.000003122 0.000018711 0.000031475 9 1 0.000005469 0.000002477 -0.000004818 10 1 0.000006017 0.000000696 0.000002701 11 1 -0.000002586 -0.000004305 0.000002169 12 1 -0.000012712 0.000010409 0.000000457 13 1 -0.000035475 -0.000014866 -0.000001005 14 1 0.000025679 0.000006819 0.000005644 15 1 -0.000007488 0.000004770 -0.000003609 16 1 -0.000009537 -0.000003007 0.000003451 17 1 -0.000003833 -0.000003856 -0.000001420 18 1 0.000004095 0.000000017 0.000001953 19 1 0.000001325 -0.000000518 0.000000514 20 1 0.000002533 -0.000000293 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.016158035 RMS 0.003220904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010877367 RMS 0.001445831 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-05 DEPred=-2.09D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 6.9441D-01 2.3531D-01 Trust test= 1.03D+00 RLast= 7.84D-02 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00086 0.00234 0.00237 0.00250 Eigenvalues --- 0.03399 0.03474 0.04152 0.04184 0.04742 Eigenvalues --- 0.05389 0.05419 0.05552 0.06207 0.06282 Eigenvalues --- 0.06738 0.08234 0.08514 0.11323 0.12092 Eigenvalues --- 0.12534 0.13232 0.14223 0.15642 0.15894 Eigenvalues --- 0.16008 0.16157 0.16409 0.20760 0.21274 Eigenvalues --- 0.21914 0.23233 0.24763 0.27349 0.28035 Eigenvalues --- 0.28462 0.30515 0.33910 0.33975 0.34364 Eigenvalues --- 0.34545 0.34752 0.34810 0.34813 0.34817 Eigenvalues --- 0.34825 0.34847 0.34867 0.34962 0.35208 Eigenvalues --- 0.37018 0.44807 0.895181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.48473788D-07 EMin= 6.36384166D-04 Quartic linear search produced a step of 0.04269. Iteration 1 RMS(Cart)= 0.00502427 RMS(Int)= 0.00001385 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28669 -0.00004 -0.00003 -0.00005 -0.00008 2.28661 R2 2.56892 0.00002 0.00012 0.00008 0.00020 2.56912 R3 2.85527 0.00001 -0.00001 -0.00003 -0.00004 2.85522 R4 2.73268 -0.00004 -0.00000 -0.00020 -0.00020 2.73248 R5 2.87352 0.00004 -0.00001 0.00012 0.00011 2.87364 R6 2.07294 0.00001 0.00003 0.00009 0.00012 2.07306 R7 2.06976 0.00001 -0.00001 -0.00004 -0.00006 2.06971 R8 2.89512 0.00000 0.00000 -0.00001 -0.00001 2.89511 R9 2.07041 0.00000 -0.00000 0.00001 0.00001 2.07043 R10 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07244 0.00000 -0.00000 0.00000 0.00000 2.07244 R12 2.89996 -0.00000 -0.00000 0.00001 0.00001 2.89997 R13 2.07713 -0.00000 0.00000 -0.00000 -0.00000 2.07713 R14 2.07662 0.00000 -0.00000 0.00001 0.00001 2.07663 R15 2.07495 -0.00000 -0.00000 -0.00001 -0.00001 2.07494 R16 2.07492 0.00000 -0.00000 0.00001 0.00001 2.07492 R17 2.06114 -0.00000 0.00000 -0.00000 0.00000 2.06114 R18 2.06831 0.00000 0.00001 -0.00001 -0.00001 2.06831 R19 2.07124 -0.00000 0.00000 -0.00000 -0.00000 2.07124 A1 2.15809 -0.00036 -0.00005 -0.00022 -0.00027 2.15782 A2 2.18695 0.00058 0.00008 0.00032 0.00039 2.18734 A3 1.93500 0.00011 0.00003 -0.00013 -0.00010 1.93490 A4 2.02689 0.00003 0.00004 0.00015 0.00019 2.02709 A5 1.88195 0.00005 0.00001 0.00028 0.00030 1.88225 A6 1.89557 -0.00002 -0.00004 -0.00025 -0.00029 1.89527 A7 1.91000 -0.00005 0.00005 -0.00031 -0.00026 1.90974 A8 1.94710 -0.00000 -0.00010 -0.00007 -0.00017 1.94693 A9 1.94868 0.00001 -0.00000 0.00018 0.00018 1.94886 A10 1.87986 0.00000 0.00008 0.00014 0.00022 1.88009 A11 1.94191 0.00000 -0.00000 0.00005 0.00005 1.94196 A12 1.94052 -0.00000 -0.00000 -0.00001 -0.00001 1.94051 A13 1.94013 0.00000 -0.00000 0.00002 0.00002 1.94015 A14 1.88040 -0.00000 0.00000 -0.00002 -0.00002 1.88038 A15 1.88039 -0.00000 0.00000 -0.00002 -0.00002 1.88037 A16 1.87761 -0.00000 0.00000 -0.00002 -0.00002 1.87759 A17 1.96845 0.00001 -0.00000 0.00004 0.00004 1.96849 A18 1.90957 0.00000 -0.00001 0.00004 0.00003 1.90960 A19 1.91030 -0.00000 0.00000 0.00001 0.00001 1.91032 A20 1.91023 -0.00001 0.00000 -0.00006 -0.00006 1.91018 A21 1.90954 -0.00000 0.00000 -0.00004 -0.00004 1.90950 A22 1.85212 0.00000 0.00000 0.00001 0.00001 1.85212 A23 1.96074 0.00001 0.00001 0.00006 0.00007 1.96081 A24 1.89865 0.00002 -0.00004 0.00018 0.00014 1.89879 A25 1.90274 -0.00002 0.00000 -0.00009 -0.00009 1.90265 A26 1.91872 -0.00002 0.00002 -0.00010 -0.00008 1.91864 A27 1.91968 0.00000 0.00000 -0.00005 -0.00004 1.91963 A28 1.86046 0.00000 0.00000 -0.00001 -0.00000 1.86045 A29 1.91604 -0.00001 0.00005 -0.00000 0.00005 1.91608 A30 1.92340 -0.00000 -0.00006 0.00001 -0.00004 1.92335 A31 1.91555 0.00001 0.00001 -0.00009 -0.00008 1.91547 A32 1.92538 0.00001 -0.00000 0.00010 0.00010 1.92548 A33 1.91196 0.00000 0.00003 -0.00006 -0.00002 1.91194 A34 1.87102 -0.00000 -0.00003 0.00003 0.00000 1.87102 D1 0.56549 -0.01088 0.00000 0.00000 -0.00000 0.56549 D2 -2.65720 -0.00659 0.00068 -0.00039 0.00030 -2.65690 D3 0.12258 0.00216 0.00004 0.00065 0.00069 0.12327 D4 2.24668 0.00216 0.00003 0.00078 0.00081 2.24750 D5 -1.97985 0.00216 -0.00004 0.00078 0.00074 -1.97911 D6 -2.93629 -0.00216 -0.00065 0.00108 0.00042 -2.93586 D7 -0.81219 -0.00216 -0.00066 0.00121 0.00055 -0.81164 D8 1.24446 -0.00216 -0.00073 0.00120 0.00048 1.24494 D9 3.06277 0.00001 0.00169 0.00805 0.00974 3.07251 D10 0.95027 -0.00001 0.00183 0.00811 0.00994 0.96021 D11 -1.09754 0.00003 0.00173 0.00826 0.00998 -1.08756 D12 -3.13637 -0.00001 0.00015 0.00052 0.00067 -3.13570 D13 1.01843 -0.00000 0.00016 0.00048 0.00063 1.01906 D14 -1.00391 -0.00001 0.00017 0.00043 0.00060 -1.00331 D15 -1.05638 -0.00000 0.00005 0.00035 0.00040 -1.05597 D16 3.09842 0.00000 0.00005 0.00031 0.00036 3.09879 D17 1.07608 -0.00000 0.00007 0.00027 0.00033 1.07642 D18 1.04813 0.00001 0.00008 0.00061 0.00069 1.04882 D19 -1.08026 0.00001 0.00009 0.00057 0.00065 -1.07960 D20 -3.10260 0.00001 0.00010 0.00053 0.00062 -3.10197 D21 -3.14131 0.00000 0.00001 -0.00003 -0.00002 -3.14133 D22 -1.01085 -0.00000 0.00001 -0.00005 -0.00004 -1.01090 D23 1.01178 0.00000 0.00000 -0.00001 -0.00001 1.01177 D24 -1.04525 0.00000 0.00001 -0.00003 -0.00002 -1.04527 D25 1.08521 -0.00000 0.00001 -0.00005 -0.00005 1.08516 D26 3.10784 0.00000 0.00000 -0.00002 -0.00001 3.10783 D27 1.04609 0.00000 0.00001 -0.00005 -0.00004 1.04605 D28 -3.10664 -0.00000 0.00001 -0.00007 -0.00007 -3.10670 D29 -1.08401 0.00000 0.00000 -0.00004 -0.00003 -1.08404 D30 -3.13975 -0.00001 0.00001 -0.00008 -0.00008 -3.13983 D31 -1.02282 0.00001 -0.00003 0.00012 0.00009 -1.02273 D32 1.02061 0.00000 -0.00001 0.00002 0.00001 1.02063 D33 1.01336 -0.00001 0.00001 -0.00012 -0.00010 1.01325 D34 3.13029 0.00001 -0.00002 0.00008 0.00006 3.13035 D35 -1.10947 -0.00000 -0.00000 -0.00001 -0.00001 -1.10948 D36 -1.00922 -0.00001 0.00001 -0.00007 -0.00006 -1.00928 D37 1.10771 0.00001 -0.00003 0.00013 0.00011 1.10782 D38 -3.13205 0.00000 -0.00001 0.00004 0.00003 -3.13201 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.020814 0.001800 NO RMS Displacement 0.005024 0.001200 NO Predicted change in Energy=-2.704822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.044883 -0.500253 0.018319 2 6 0 0.121779 -0.215953 1.191954 3 8 0 1.266174 -0.319809 1.918501 4 6 0 2.499345 -0.079786 1.202613 5 6 0 6.164298 0.037651 2.553025 6 6 0 5.006519 0.104366 1.551928 7 6 0 3.640693 -0.145854 2.205297 8 6 0 -1.039108 0.186694 2.071213 9 1 0 -1.975538 0.063136 1.525802 10 1 0 -1.048619 -0.416622 2.984367 11 1 0 -0.927428 1.233691 2.375605 12 1 0 2.439869 0.905581 0.724114 13 1 0 2.612624 -0.828397 0.411221 14 1 0 3.631455 -1.132395 2.687252 15 1 0 3.463213 0.592357 2.998489 16 1 0 5.003157 1.088473 1.062340 17 1 0 5.169985 -0.632965 0.753672 18 1 0 7.126101 0.219858 2.060966 19 1 0 6.046963 0.787056 3.345157 20 1 0 6.216019 -0.946828 3.033496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210024 0.000000 3 O 2.266010 1.359521 0.000000 4 C 2.757486 2.381487 1.445966 0.000000 5 C 6.645397 6.199102 4.951970 3.907592 0.000000 6 C 5.228322 4.908449 3.782126 2.538080 1.532024 7 C 4.223543 3.662586 2.398093 1.520662 2.554050 8 C 2.421013 1.510920 2.365204 3.653235 7.221039 9 H 2.583025 2.141981 3.287790 4.488815 8.204436 10 H 3.162307 2.150080 2.550238 3.984490 7.240068 11 H 3.083626 2.145538 2.726573 3.852780 7.194065 12 H 2.865392 2.617300 2.075018 1.097017 4.239055 13 H 2.618270 2.681220 2.084102 1.095241 4.236951 14 H 4.515119 3.923469 2.616453 2.143318 2.793263 15 H 4.664782 3.883571 2.612547 2.146156 2.793205 16 H 5.310227 5.054323 4.084276 2.766510 2.162086 17 H 5.179288 5.084327 4.085907 2.764032 2.162419 18 H 7.405039 7.071467 5.886448 4.715233 1.095622 19 H 6.982118 6.383582 5.110424 4.234088 1.096744 20 H 6.882851 6.408215 5.112468 4.232913 1.096688 6 7 8 9 10 6 C 0.000000 7 C 1.534596 0.000000 8 C 6.068446 4.693517 0.000000 9 H 6.982228 5.661046 1.090707 0.000000 10 H 6.244038 4.761293 1.094500 1.793533 0.000000 11 H 6.096356 4.774922 1.096052 1.786309 1.763182 12 H 2.813345 2.177475 3.799310 4.565988 4.361940 13 H 2.811048 2.177499 4.137768 4.805034 4.493923 14 H 2.170102 1.098011 4.892204 5.849499 4.743807 15 H 2.170822 1.098002 4.614683 5.659408 4.623296 16 H 1.099170 2.164769 6.191930 7.068826 6.525603 17 H 1.098904 2.164077 6.400046 7.220751 6.610132 18 H 2.182907 3.507513 8.165282 9.118706 8.251292 19 H 2.182719 2.821301 7.224664 8.258005 7.205990 20 H 2.182416 2.821308 7.405925 8.390160 7.284127 11 12 13 14 15 11 H 0.000000 12 H 3.764807 0.000000 13 H 4.543455 1.770431 0.000000 14 H 5.145766 3.070364 2.512121 0.000000 15 H 4.480740 2.513588 3.071808 1.760666 0.000000 16 H 6.075985 2.591967 3.132570 3.074762 2.523139 17 H 6.579782 3.133932 2.587579 2.520960 3.074685 18 H 8.123188 4.921194 4.918534 3.799128 3.799270 19 H 7.055611 4.460386 4.797120 3.154649 2.614163 20 H 7.497755 4.798330 4.458117 2.614248 3.154086 16 17 18 19 20 16 H 0.000000 17 H 1.756831 0.000000 18 H 2.501726 2.502541 0.000000 19 H 2.528169 3.082425 1.770706 0.000000 20 H 3.082034 2.527903 1.770655 1.769764 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7984988 0.7043279 0.6565635 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8058740946 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000237 -0.008671 0.001075 Rot= 0.999999 0.001175 -0.000021 -0.000038 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.329209776 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002189041 0.008608545 -0.002238654 2 6 -0.003087631 -0.016096214 0.002563196 3 8 0.000495395 0.014405015 0.001287441 4 6 0.000417778 -0.006905657 -0.001619044 5 6 -0.000004545 -0.000001615 0.000003138 6 6 0.000001956 0.000002721 -0.000006358 7 6 -0.000005282 -0.000007205 -0.000001441 8 6 -0.000003602 -0.000001343 0.000010204 9 1 0.000001280 0.000000692 -0.000001998 10 1 -0.000000182 0.000001038 -0.000000596 11 1 0.000000016 -0.000002326 -0.000000176 12 1 0.000002352 -0.000000941 0.000005410 13 1 -0.000005602 -0.000003573 -0.000002189 14 1 0.000006174 0.000002142 -0.000001636 15 1 -0.000002457 0.000003075 0.000001449 16 1 -0.000002158 -0.000001444 0.000001895 17 1 -0.000002171 -0.000001410 -0.000000529 18 1 -0.000001727 -0.000000307 -0.000001240 19 1 0.000000666 -0.000000029 0.000001011 20 1 0.000000699 -0.000001164 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.016096214 RMS 0.003211941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010849968 RMS 0.001442165 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.99D-07 DEPred=-2.70D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.73D-02 DXMaxT set to 4.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00064 0.00068 0.00234 0.00237 0.00250 Eigenvalues --- 0.03398 0.03473 0.04160 0.04273 0.04742 Eigenvalues --- 0.05389 0.05420 0.05542 0.06208 0.06298 Eigenvalues --- 0.06753 0.08234 0.08492 0.11325 0.12038 Eigenvalues --- 0.12468 0.13220 0.14336 0.15657 0.15916 Eigenvalues --- 0.16009 0.16154 0.16433 0.20727 0.21538 Eigenvalues --- 0.21911 0.23224 0.25243 0.27627 0.28022 Eigenvalues --- 0.28629 0.30668 0.33935 0.34184 0.34385 Eigenvalues --- 0.34691 0.34753 0.34811 0.34812 0.34817 Eigenvalues --- 0.34823 0.34861 0.34869 0.34949 0.35339 Eigenvalues --- 0.37281 0.44771 0.899051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.59571392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54854 -0.54854 Iteration 1 RMS(Cart)= 0.00262281 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 0.00001 -0.00004 0.00004 -0.00000 2.28661 R2 2.56912 0.00001 0.00011 -0.00003 0.00008 2.56920 R3 2.85522 0.00001 -0.00002 0.00004 0.00002 2.85525 R4 2.73248 -0.00000 -0.00011 0.00006 -0.00005 2.73243 R5 2.87364 -0.00001 0.00006 -0.00010 -0.00004 2.87360 R6 2.07306 -0.00000 0.00007 -0.00003 0.00003 2.07310 R7 2.06971 0.00000 -0.00003 0.00001 -0.00003 2.06968 R8 2.89511 -0.00000 -0.00001 -0.00000 -0.00001 2.89510 R9 2.07043 -0.00000 0.00001 -0.00001 -0.00000 2.07042 R10 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R11 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R12 2.89997 -0.00001 0.00000 -0.00003 -0.00002 2.89994 R13 2.07713 -0.00000 -0.00000 -0.00000 -0.00001 2.07712 R14 2.07663 0.00000 0.00000 -0.00000 0.00000 2.07663 R15 2.07494 -0.00000 -0.00001 -0.00001 -0.00001 2.07493 R16 2.07492 0.00000 0.00000 0.00001 0.00001 2.07494 R17 2.06114 -0.00000 0.00000 -0.00000 0.00000 2.06114 R18 2.06831 -0.00000 -0.00000 0.00000 -0.00000 2.06830 R19 2.07124 -0.00000 -0.00000 -0.00001 -0.00001 2.07123 A1 2.15782 -0.00024 -0.00015 0.00024 0.00009 2.15791 A2 2.18734 0.00048 0.00022 -0.00024 -0.00002 2.18732 A3 1.93490 0.00009 -0.00006 -0.00002 -0.00007 1.93483 A4 2.02709 0.00002 0.00011 0.00002 0.00012 2.02721 A5 1.88225 -0.00000 0.00016 -0.00013 0.00003 1.88228 A6 1.89527 0.00000 -0.00016 0.00005 -0.00011 1.89516 A7 1.90974 -0.00000 -0.00014 0.00012 -0.00002 1.90972 A8 1.94693 -0.00000 -0.00009 -0.00007 -0.00016 1.94677 A9 1.94886 0.00000 0.00010 -0.00000 0.00009 1.94895 A10 1.88009 0.00000 0.00012 0.00003 0.00016 1.88024 A11 1.94196 -0.00000 0.00003 -0.00005 -0.00002 1.94194 A12 1.94051 0.00000 -0.00001 0.00002 0.00001 1.94053 A13 1.94015 0.00000 0.00001 0.00000 0.00001 1.94017 A14 1.88038 0.00000 -0.00001 0.00001 0.00000 1.88038 A15 1.88037 0.00000 -0.00001 0.00001 -0.00000 1.88036 A16 1.87759 -0.00000 -0.00001 0.00001 0.00000 1.87759 A17 1.96849 -0.00001 0.00002 -0.00007 -0.00004 1.96845 A18 1.90960 0.00000 0.00002 0.00001 0.00002 1.90962 A19 1.91032 0.00000 0.00001 0.00002 0.00003 1.91035 A20 1.91018 0.00000 -0.00003 0.00002 -0.00001 1.91016 A21 1.90950 0.00000 -0.00002 0.00000 -0.00002 1.90948 A22 1.85212 -0.00000 0.00000 0.00002 0.00003 1.85215 A23 1.96081 -0.00000 0.00004 -0.00008 -0.00004 1.96076 A24 1.89879 0.00001 0.00008 -0.00004 0.00004 1.89882 A25 1.90265 -0.00000 -0.00005 0.00005 0.00001 1.90266 A26 1.91864 -0.00000 -0.00005 0.00002 -0.00003 1.91861 A27 1.91963 0.00000 -0.00002 0.00002 -0.00000 1.91963 A28 1.86045 0.00000 -0.00000 0.00003 0.00003 1.86049 A29 1.91608 -0.00000 0.00002 -0.00006 -0.00003 1.91605 A30 1.92335 0.00000 -0.00002 0.00001 -0.00002 1.92333 A31 1.91547 -0.00000 -0.00005 0.00007 0.00002 1.91549 A32 1.92548 0.00000 0.00006 -0.00005 0.00001 1.92549 A33 1.91194 0.00000 -0.00001 0.00004 0.00003 1.91197 A34 1.87102 -0.00000 0.00000 -0.00001 -0.00001 1.87102 D1 0.56549 -0.01085 -0.00000 0.00000 -0.00000 0.56549 D2 -2.65690 -0.00660 0.00016 -0.00026 -0.00009 -2.65700 D3 0.12327 0.00215 0.00038 -0.00092 -0.00055 0.12272 D4 2.24750 0.00215 0.00045 -0.00102 -0.00057 2.24693 D5 -1.97911 0.00215 0.00041 -0.00098 -0.00058 -1.97969 D6 -2.93586 -0.00215 0.00023 -0.00069 -0.00046 -2.93632 D7 -0.81164 -0.00215 0.00030 -0.00079 -0.00048 -0.81212 D8 1.24494 -0.00215 0.00026 -0.00075 -0.00049 1.24445 D9 3.07251 0.00000 0.00534 0.00006 0.00540 3.07791 D10 0.96021 0.00000 0.00545 0.00019 0.00564 0.96585 D11 -1.08756 0.00000 0.00548 0.00005 0.00553 -1.08203 D12 -3.13570 -0.00000 0.00037 0.00016 0.00052 -3.13518 D13 1.01906 0.00000 0.00035 0.00021 0.00056 1.01962 D14 -1.00331 -0.00000 0.00033 0.00017 0.00050 -1.00281 D15 -1.05597 -0.00000 0.00022 0.00010 0.00031 -1.05566 D16 3.09879 0.00000 0.00020 0.00015 0.00035 3.09914 D17 1.07642 -0.00000 0.00018 0.00011 0.00029 1.07671 D18 1.04882 0.00000 0.00038 0.00009 0.00047 1.04929 D19 -1.07960 0.00000 0.00036 0.00015 0.00051 -1.07910 D20 -3.10197 0.00000 0.00034 0.00010 0.00044 -3.10153 D21 -3.14133 -0.00000 -0.00001 0.00001 -0.00000 -3.14133 D22 -1.01090 -0.00000 -0.00002 -0.00001 -0.00003 -1.01093 D23 1.01177 0.00000 -0.00001 0.00003 0.00003 1.01180 D24 -1.04527 -0.00000 -0.00001 0.00000 -0.00001 -1.04528 D25 1.08516 -0.00000 -0.00002 -0.00002 -0.00004 1.08512 D26 3.10783 0.00000 -0.00001 0.00003 0.00002 3.10785 D27 1.04605 0.00000 -0.00002 0.00003 0.00001 1.04606 D28 -3.10670 -0.00000 -0.00004 0.00001 -0.00002 -3.10673 D29 -1.08404 0.00000 -0.00002 0.00006 0.00004 -1.08400 D30 -3.13983 -0.00000 -0.00004 0.00008 0.00004 -3.13979 D31 -1.02273 0.00000 0.00005 -0.00001 0.00004 -1.02269 D32 1.02063 0.00000 0.00001 0.00005 0.00006 1.02068 D33 1.01325 -0.00000 -0.00006 0.00011 0.00005 1.01330 D34 3.13035 0.00000 0.00004 0.00001 0.00005 3.13040 D35 -1.10948 0.00000 -0.00001 0.00007 0.00007 -1.10941 D36 -1.00928 -0.00000 -0.00003 0.00007 0.00003 -1.00925 D37 1.10782 0.00000 0.00006 -0.00003 0.00003 1.10785 D38 -3.13201 0.00000 0.00002 0.00004 0.00005 -3.13196 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011818 0.001800 NO RMS Displacement 0.002623 0.001200 NO Predicted change in Energy=-7.291404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.045681 -0.506507 0.020101 2 6 0 0.121828 -0.217560 1.192647 3 8 0 1.266209 -0.316634 1.919962 4 6 0 2.499258 -0.077297 1.203686 5 6 0 6.164875 0.036245 2.552400 6 6 0 5.006660 0.104879 1.551944 7 6 0 3.641026 -0.145222 2.205735 8 6 0 -1.039990 0.186370 2.070106 9 1 0 -1.976017 0.059538 1.524755 10 1 0 -1.048939 -0.413852 2.985302 11 1 0 -0.929985 1.234553 2.370984 12 1 0 2.440514 0.908618 0.726185 13 1 0 2.611348 -0.825355 0.411620 14 1 0 3.631449 -1.132300 2.686568 15 1 0 3.464412 0.592224 2.999842 16 1 0 5.003662 1.089559 1.063515 17 1 0 5.169217 -0.631641 0.752753 18 1 0 7.126545 0.218400 2.060066 19 1 0 6.048427 0.784807 3.345463 20 1 0 6.216205 -0.948826 3.031700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210022 0.000000 3 O 2.266100 1.359562 0.000000 4 C 2.757740 2.381590 1.445940 0.000000 5 C 6.644671 6.199336 4.951912 3.907515 0.000000 6 C 5.227967 4.908630 3.782074 2.538018 1.532020 7 C 4.223035 3.662832 2.398084 1.520642 2.554000 8 C 2.421007 1.510931 2.365186 3.653283 7.222549 9 H 2.582954 2.141969 3.287815 4.488864 8.205530 10 H 3.162150 2.150078 2.550355 3.984611 7.240794 11 H 3.083806 2.145558 2.726329 3.852693 7.197631 12 H 2.869905 2.619574 2.074930 1.097036 4.238746 13 H 2.614880 2.679017 2.084057 1.095227 4.237080 14 H 4.512139 3.922498 2.616746 2.143322 2.793160 15 H 4.666239 3.885173 2.612329 2.146150 2.793173 16 H 5.312034 5.055446 4.084046 2.766449 2.162098 17 H 5.177167 5.083415 4.085961 2.763932 2.162438 18 H 7.404430 7.071672 5.886377 4.715147 1.095620 19 H 6.982727 6.384663 5.110267 4.234032 1.096747 20 H 6.880461 6.407675 5.112543 4.232835 1.096689 6 7 8 9 10 6 C 0.000000 7 C 1.534584 0.000000 8 C 6.069358 4.694705 0.000000 9 H 6.982877 5.661876 1.090707 0.000000 10 H 6.244507 4.761896 1.094499 1.793536 0.000000 11 H 6.098422 4.777576 1.096046 1.786322 1.763172 12 H 2.813002 2.177355 3.800220 4.567756 4.362203 13 H 2.811261 2.177537 4.135992 4.802711 4.493426 14 H 2.170066 1.098005 4.892980 5.849271 4.744622 15 H 2.170816 1.098009 4.617225 5.661971 4.624147 16 H 1.099167 2.164746 6.193117 7.070333 6.525908 17 H 1.098905 2.164053 6.399907 7.219979 6.610383 18 H 2.182885 3.507461 8.166604 9.119673 8.251929 19 H 2.182726 2.821260 7.227054 8.260308 7.206878 20 H 2.182424 2.821266 7.407138 8.390482 7.284961 11 12 13 14 15 11 H 0.000000 12 H 3.764553 0.000000 13 H 4.541296 1.770536 0.000000 14 H 5.148619 3.070306 2.512013 0.000000 15 H 4.485396 2.513561 3.071830 1.760689 0.000000 16 H 6.077718 2.591575 3.132894 3.074724 2.523091 17 H 6.580397 3.133517 2.587777 2.520918 3.074673 18 H 8.126310 4.920826 4.918719 3.799025 3.799229 19 H 7.060461 4.460155 4.797245 3.154555 2.614129 20 H 7.501448 4.798056 4.458145 2.614142 3.154079 16 17 18 19 20 16 H 0.000000 17 H 1.756848 0.000000 18 H 2.501732 2.502553 0.000000 19 H 2.528179 3.082447 1.770707 0.000000 20 H 3.082049 2.527922 1.770652 1.769768 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8026505 0.7042188 0.6565161 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8020701051 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000078 -0.004916 0.000643 Rot= 1.000000 0.000677 -0.000017 -0.000019 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.329209849 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002177552 0.008598191 -0.002263234 2 6 -0.003053596 -0.016073802 0.002633843 3 8 0.000452690 0.014391984 0.001223932 4 6 0.000423749 -0.006910367 -0.001594892 5 6 0.000002808 -0.000000122 -0.000001015 6 6 0.000000957 0.000000757 0.000001812 7 6 0.000000309 -0.000002736 -0.000001276 8 6 -0.000001625 -0.000002605 -0.000001136 9 1 -0.000000227 0.000000086 0.000000940 10 1 0.000000037 -0.000000573 0.000000091 11 1 0.000000827 0.000000198 0.000000041 12 1 -0.000002461 -0.000000280 0.000000721 13 1 -0.000002805 0.000000618 0.000001753 14 1 0.000000318 0.000000220 0.000000538 15 1 -0.000000990 -0.000000825 -0.000000878 16 1 0.000001368 -0.000000217 0.000000027 17 1 0.000000916 0.000000665 0.000000080 18 1 0.000001332 -0.000000157 0.000000556 19 1 -0.000000515 -0.000000920 -0.000000771 20 1 -0.000000646 -0.000000116 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.016073802 RMS 0.003208661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010840854 RMS 0.001440932 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.33D-08 DEPred=-7.29D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.76D-03 DXMaxT set to 4.13D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00067 0.00234 0.00237 0.00250 Eigenvalues --- 0.03398 0.03470 0.04088 0.04186 0.04742 Eigenvalues --- 0.05389 0.05422 0.05522 0.06202 0.06300 Eigenvalues --- 0.06742 0.08234 0.08527 0.11322 0.12009 Eigenvalues --- 0.12451 0.13225 0.14328 0.15661 0.15910 Eigenvalues --- 0.16009 0.16178 0.16405 0.20716 0.21486 Eigenvalues --- 0.21913 0.23355 0.25088 0.27637 0.28107 Eigenvalues --- 0.28853 0.30754 0.33976 0.34247 0.34452 Eigenvalues --- 0.34674 0.34758 0.34810 0.34813 0.34815 Eigenvalues --- 0.34825 0.34856 0.34878 0.34966 0.35422 Eigenvalues --- 0.37165 0.44869 0.898591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.90169396D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95793 0.08312 -0.04106 Iteration 1 RMS(Cart)= 0.00009806 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 0.00000 -0.00000 0.00001 0.00001 2.28662 R2 2.56920 -0.00000 0.00000 -0.00002 -0.00002 2.56918 R3 2.85525 -0.00000 -0.00000 0.00000 0.00000 2.85525 R4 2.73243 0.00001 -0.00001 0.00002 0.00002 2.73245 R5 2.87360 0.00000 0.00001 0.00000 0.00001 2.87360 R6 2.07310 -0.00000 0.00000 -0.00000 -0.00000 2.07310 R7 2.06968 -0.00000 -0.00000 -0.00000 -0.00001 2.06967 R8 2.89510 0.00000 -0.00000 0.00000 0.00000 2.89510 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R10 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R11 2.07244 -0.00000 -0.00000 -0.00000 -0.00000 2.07244 R12 2.89994 0.00001 0.00000 0.00001 0.00001 2.89996 R13 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 R14 2.07663 -0.00000 0.00000 -0.00000 -0.00000 2.07663 R15 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 R16 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 R17 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R18 2.06830 0.00000 -0.00000 0.00000 0.00000 2.06830 R19 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 A1 2.15791 -0.00025 -0.00002 0.00003 0.00001 2.15793 A2 2.18732 0.00048 0.00002 -0.00003 -0.00001 2.18731 A3 1.93483 0.00010 -0.00000 -0.00000 -0.00000 1.93483 A4 2.02721 0.00001 0.00000 0.00002 0.00002 2.02723 A5 1.88228 0.00001 0.00001 0.00001 0.00002 1.88230 A6 1.89516 -0.00000 -0.00001 -0.00002 -0.00002 1.89514 A7 1.90972 -0.00000 -0.00001 -0.00002 -0.00003 1.90969 A8 1.94677 0.00000 -0.00000 0.00001 0.00001 1.94678 A9 1.94895 -0.00000 0.00000 0.00001 0.00001 1.94896 A10 1.88024 0.00000 0.00000 0.00001 0.00001 1.88025 A11 1.94194 0.00000 0.00000 0.00001 0.00001 1.94195 A12 1.94053 -0.00000 -0.00000 -0.00001 -0.00001 1.94052 A13 1.94017 -0.00000 0.00000 -0.00001 -0.00001 1.94016 A14 1.88038 -0.00000 -0.00000 0.00000 0.00000 1.88038 A15 1.88036 -0.00000 -0.00000 0.00000 0.00000 1.88036 A16 1.87759 0.00000 -0.00000 0.00000 0.00000 1.87759 A17 1.96845 0.00000 0.00000 0.00000 0.00001 1.96846 A18 1.90962 -0.00000 0.00000 -0.00001 -0.00001 1.90961 A19 1.91035 -0.00000 -0.00000 -0.00001 -0.00001 1.91034 A20 1.91016 0.00000 -0.00000 0.00001 0.00001 1.91017 A21 1.90948 -0.00000 -0.00000 0.00000 0.00000 1.90949 A22 1.85215 0.00000 -0.00000 -0.00000 -0.00000 1.85215 A23 1.96076 0.00000 0.00000 0.00001 0.00002 1.96078 A24 1.89882 -0.00000 0.00000 0.00000 0.00001 1.89883 A25 1.90266 -0.00000 -0.00000 -0.00001 -0.00002 1.90264 A26 1.91861 -0.00000 -0.00000 0.00000 0.00000 1.91861 A27 1.91963 -0.00000 -0.00000 -0.00000 -0.00000 1.91963 A28 1.86049 0.00000 -0.00000 -0.00000 -0.00001 1.86048 A29 1.91605 0.00000 0.00000 -0.00000 -0.00000 1.91605 A30 1.92333 -0.00000 -0.00000 0.00000 0.00000 1.92334 A31 1.91549 -0.00000 -0.00000 0.00000 -0.00000 1.91549 A32 1.92549 -0.00000 0.00000 -0.00000 0.00000 1.92549 A33 1.91197 0.00000 -0.00000 0.00000 -0.00000 1.91197 A34 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 D1 0.56549 -0.01084 0.00000 0.00000 0.00000 0.56549 D2 -2.65700 -0.00659 0.00002 -0.00008 -0.00005 -2.65705 D3 0.12272 0.00215 0.00005 -0.00002 0.00003 0.12275 D4 2.24693 0.00215 0.00006 -0.00002 0.00003 2.24696 D5 -1.97969 0.00215 0.00005 -0.00002 0.00003 -1.97965 D6 -2.93632 -0.00215 0.00004 0.00005 0.00008 -2.93624 D7 -0.81212 -0.00215 0.00004 0.00004 0.00009 -0.81204 D8 1.24445 -0.00215 0.00004 0.00005 0.00009 1.24454 D9 3.07791 0.00000 0.00017 -0.00000 0.00017 3.07808 D10 0.96585 -0.00000 0.00017 -0.00001 0.00016 0.96601 D11 -1.08203 0.00000 0.00018 -0.00000 0.00018 -1.08186 D12 -3.13518 -0.00000 0.00001 0.00003 0.00004 -3.13514 D13 1.01962 -0.00000 0.00000 0.00002 0.00002 1.01964 D14 -1.00281 0.00000 0.00000 0.00003 0.00003 -1.00278 D15 -1.05566 -0.00000 0.00000 0.00003 0.00003 -1.05563 D16 3.09914 -0.00000 0.00000 0.00001 0.00001 3.09915 D17 1.07671 0.00000 0.00000 0.00002 0.00002 1.07673 D18 1.04929 0.00000 0.00001 0.00005 0.00005 1.04934 D19 -1.07910 0.00000 0.00001 0.00003 0.00004 -1.07906 D20 -3.10153 0.00000 0.00001 0.00004 0.00005 -3.10148 D21 -3.14133 -0.00000 -0.00000 0.00001 0.00001 -3.14133 D22 -1.01093 0.00000 -0.00000 0.00002 0.00002 -1.01091 D23 1.01180 -0.00000 -0.00000 0.00001 0.00001 1.01180 D24 -1.04528 0.00000 -0.00000 0.00001 0.00001 -1.04527 D25 1.08512 0.00000 -0.00000 0.00002 0.00002 1.08514 D26 3.10785 -0.00000 -0.00000 0.00001 0.00001 3.10786 D27 1.04606 -0.00000 -0.00000 0.00000 0.00000 1.04606 D28 -3.10673 0.00000 -0.00000 0.00002 0.00001 -3.10671 D29 -1.08400 -0.00000 -0.00000 0.00000 0.00000 -1.08400 D30 -3.13979 -0.00000 -0.00000 -0.00000 -0.00001 -3.13980 D31 -1.02269 0.00000 0.00000 0.00001 0.00002 -1.02268 D32 1.02068 0.00000 -0.00000 0.00001 0.00001 1.02069 D33 1.01330 -0.00000 -0.00001 -0.00000 -0.00001 1.01329 D34 3.13040 0.00000 0.00000 0.00001 0.00001 3.13041 D35 -1.10941 0.00000 -0.00000 0.00001 0.00000 -1.10941 D36 -1.00925 -0.00000 -0.00000 -0.00001 -0.00001 -1.00926 D37 1.10785 0.00000 0.00000 0.00001 0.00001 1.10786 D38 -3.13196 -0.00000 -0.00000 0.00000 0.00000 -3.13196 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-9.539374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.21 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4459 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5206 -DE/DX = 0.0 ! ! R6 R(4,12) 1.097 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0952 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0945 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6393 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.3243 -DE/DX = 0.0005 ! ! A3 A(3,2,8) 110.8576 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.1505 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.8467 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.5849 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.4189 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.5414 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6668 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.7299 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2647 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1839 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1633 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7376 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7369 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5781 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7838 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4132 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4549 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4442 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4054 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1205 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3435 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7946 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0144 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9281 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9868 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5981 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.7817 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.199 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7496 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.3223 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.5477 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2013 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 32.3999 -DE/DX = -0.0108 ! ! D2 D(8,2,3,4) -152.2348 -DE/DX = -0.0066 ! ! D3 D(1,2,8,9) 7.0315 -DE/DX = 0.0021 ! ! D4 D(1,2,8,10) 128.7394 -DE/DX = 0.0021 ! ! D5 D(1,2,8,11) -113.4278 -DE/DX = 0.0021 ! ! D6 D(3,2,8,9) -168.239 -DE/DX = -0.0021 ! ! D7 D(3,2,8,10) -46.5311 -DE/DX = -0.0021 ! ! D8 D(3,2,8,11) 71.3017 -DE/DX = -0.0021 ! ! D9 D(2,3,4,7) 176.3513 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 55.3394 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -61.996 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.6323 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.4202 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.4567 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.4849 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5676 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.6908 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.1198 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.8277 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7046 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9852 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9223 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9717 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8903 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1727 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0666 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9347 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0023 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1084 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.8967 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.596 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4809 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0578 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3585 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5646 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8257 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.475 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01376411 RMS(Int)= 0.00404928 Iteration 2 RMS(Cart)= 0.00016017 RMS(Int)= 0.00404769 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00404769 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404769 Iteration 1 RMS(Cart)= 0.00519590 RMS(Int)= 0.00152682 Iteration 2 RMS(Cart)= 0.00196016 RMS(Int)= 0.00169654 Iteration 3 RMS(Cart)= 0.00073892 RMS(Int)= 0.00183545 Iteration 4 RMS(Cart)= 0.00027847 RMS(Int)= 0.00189583 Iteration 5 RMS(Cart)= 0.00010494 RMS(Int)= 0.00191959 Iteration 6 RMS(Cart)= 0.00003954 RMS(Int)= 0.00192867 Iteration 7 RMS(Cart)= 0.00001490 RMS(Int)= 0.00193212 Iteration 8 RMS(Cart)= 0.00000561 RMS(Int)= 0.00193342 Iteration 9 RMS(Cart)= 0.00000212 RMS(Int)= 0.00193391 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00193409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.028697 -0.564200 0.031057 2 6 0 0.121154 -0.233896 1.191508 3 8 0 1.266388 -0.336631 1.916952 4 6 0 2.497671 -0.078752 1.204047 5 6 0 6.163028 0.037294 2.553326 6 6 0 5.004038 0.113847 1.554340 7 6 0 3.640225 -0.154727 2.204629 8 6 0 -1.031452 0.201128 2.066286 9 1 0 -1.972289 0.066418 1.531186 10 1 0 -1.037745 -0.374639 2.997111 11 1 0 -0.912171 1.256135 2.338520 12 1 0 2.432572 0.913914 0.741570 13 1 0 2.614114 -0.814006 0.400693 14 1 0 3.637016 -1.149038 2.670431 15 1 0 3.459274 0.569459 3.009896 16 1 0 4.994698 1.105801 1.080921 17 1 0 5.170931 -0.609421 0.744004 18 1 0 7.123365 0.232949 2.063560 19 1 0 6.042163 0.772977 3.357710 20 1 0 6.220708 -0.954613 3.017588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210081 0.000000 3 O 2.267216 1.359553 0.000000 4 C 2.776220 2.381608 1.445957 0.000000 5 C 6.659855 6.199382 4.951957 3.907540 0.000000 6 C 5.247301 4.908679 3.782122 2.538046 1.532022 7 C 4.235000 3.662860 2.398114 1.520647 2.554016 8 C 2.419049 1.510954 2.364647 3.643693 7.212808 9 H 2.579149 2.141979 3.286380 4.484265 8.199330 10 H 3.157642 2.150129 2.545037 3.975147 7.226186 11 H 3.085975 2.145598 2.731436 3.833533 7.182629 12 H 2.910028 2.619649 2.074938 1.097045 4.238777 13 H 2.623627 2.678949 2.084058 1.095233 4.237138 14 H 4.508691 3.922497 2.616794 2.143339 2.793177 15 H 4.682684 3.885223 2.612331 2.146148 2.793196 16 H 5.343434 5.055536 4.084097 2.766490 2.162101 17 H 5.191620 5.083456 4.086034 2.763977 2.162439 18 H 7.422993 7.071731 5.886433 4.715184 1.095627 19 H 7.001175 6.384714 5.110288 4.234045 1.096755 20 H 6.885695 6.407695 5.112591 4.232856 1.096698 6 7 8 9 10 6 C 0.000000 7 C 1.534599 0.000000 8 C 6.057793 4.687253 0.000000 9 H 6.976527 5.657097 1.090712 0.000000 10 H 6.230838 4.749715 1.094524 1.793556 0.000000 11 H 6.076289 4.767889 1.096075 1.786356 1.763217 12 H 2.813031 2.177375 3.776559 4.554618 4.334850 13 H 2.811325 2.177554 4.134592 4.805024 4.502278 14 H 2.170089 1.098015 4.897197 5.851454 4.749716 15 H 2.170835 1.098018 4.603552 5.651682 4.595069 16 H 1.099176 2.164774 6.172832 7.058467 6.500296 17 H 1.098914 2.164078 6.393354 7.218172 6.609029 18 H 2.182896 3.507485 8.154879 9.112743 8.236770 19 H 2.182728 2.821265 7.213239 8.250264 7.181375 20 H 2.182426 2.821278 7.405035 8.389106 7.281615 11 12 13 14 15 11 H 0.000000 12 H 3.722186 0.000000 13 H 4.524969 1.770554 0.000000 14 H 5.156561 3.070336 2.512028 0.000000 15 H 4.475690 2.513577 3.071842 1.760699 0.000000 16 H 6.041130 2.591615 3.132978 3.074759 2.523120 17 H 6.559490 3.133555 2.587862 2.520952 3.074702 18 H 8.105082 4.920865 4.918799 3.799053 3.799257 19 H 7.045207 4.460180 4.797290 3.154557 2.614137 20 H 7.498433 4.798086 4.458187 2.614150 3.154104 16 17 18 19 20 16 H 0.000000 17 H 1.756860 0.000000 18 H 2.501734 2.502560 0.000000 19 H 2.528186 3.082455 1.770721 0.000000 20 H 3.082059 2.527918 1.770667 1.769783 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7833716 0.7035359 0.6566516 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7256937540 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004398 -0.054515 0.000724 Rot= 0.999985 0.005488 -0.000147 -0.000500 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.328063539 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003177321 0.009749708 -0.002668031 2 6 -0.005361807 -0.019101681 0.003542124 3 8 0.001468060 0.015658579 0.001073593 4 6 0.000548894 -0.007374405 -0.001705202 5 6 0.000007758 0.000001781 0.000006948 6 6 0.000016526 -0.000011242 -0.000001363 7 6 0.000101422 0.000062663 -0.000096964 8 6 -0.000034839 0.000839839 -0.000276929 9 1 -0.000030837 0.000065901 0.000001850 10 1 0.000153917 -0.000037803 -0.000076309 11 1 -0.000116791 0.000056929 0.000156489 12 1 0.000096089 0.000152687 0.000104679 13 1 0.000049847 -0.000072788 -0.000000690 14 1 -0.000046421 0.000007467 -0.000040261 15 1 -0.000027905 -0.000006826 -0.000023662 16 1 0.000005608 0.000003868 0.000003619 17 1 -0.000001180 0.000004080 0.000009171 18 1 -0.000004288 -0.000001721 0.000002825 19 1 0.000000487 -0.000004595 -0.000005096 20 1 -0.000001864 0.000007561 -0.000006791 ------------------------------------------------------------------- Cartesian Forces: Max 0.019101681 RMS 0.003709160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011863692 RMS 0.001588289 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00063 0.00067 0.00234 0.00237 0.00250 Eigenvalues --- 0.03398 0.03470 0.04091 0.04186 0.04741 Eigenvalues --- 0.05389 0.05422 0.05522 0.06202 0.06300 Eigenvalues --- 0.06742 0.08234 0.08527 0.11322 0.12009 Eigenvalues --- 0.12451 0.13225 0.14326 0.15661 0.15909 Eigenvalues --- 0.16009 0.16178 0.16404 0.20716 0.21474 Eigenvalues --- 0.21913 0.23347 0.25082 0.27637 0.28107 Eigenvalues --- 0.28852 0.30754 0.33976 0.34244 0.34452 Eigenvalues --- 0.34669 0.34757 0.34810 0.34813 0.34815 Eigenvalues --- 0.34825 0.34856 0.34878 0.34965 0.35415 Eigenvalues --- 0.37151 0.44869 0.898591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.76677760D-05 EMin= 6.31311230D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04219076 RMS(Int)= 0.00091096 Iteration 2 RMS(Cart)= 0.00128397 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28672 -0.00035 0.00000 -0.00074 -0.00074 2.28598 R2 2.56918 0.00087 0.00000 0.00328 0.00328 2.57246 R3 2.85529 0.00017 0.00000 -0.00024 -0.00024 2.85505 R4 2.73246 0.00021 0.00000 -0.00021 -0.00021 2.73225 R5 2.87361 -0.00006 0.00000 -0.00006 -0.00006 2.87354 R6 2.07311 0.00009 0.00000 0.00101 0.00101 2.07413 R7 2.06969 0.00005 0.00000 -0.00059 -0.00059 2.06910 R8 2.89510 0.00000 0.00000 0.00001 0.00001 2.89511 R9 2.07043 -0.00001 0.00000 0.00001 0.00001 2.07045 R10 2.07257 -0.00001 0.00000 -0.00004 -0.00004 2.07252 R11 2.07246 -0.00001 0.00000 -0.00006 -0.00006 2.07240 R12 2.89997 0.00002 0.00000 0.00015 0.00015 2.90012 R13 2.07714 0.00000 0.00000 0.00003 0.00003 2.07717 R14 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07659 R15 2.07495 -0.00002 0.00000 -0.00008 -0.00008 2.07487 R16 2.07495 -0.00002 0.00000 -0.00005 -0.00005 2.07490 R17 2.06115 0.00002 0.00000 0.00000 0.00000 2.06115 R18 2.06835 -0.00005 0.00000 0.00015 0.00015 2.06850 R19 2.07128 0.00008 0.00000 0.00001 0.00001 2.07129 A1 2.15969 -0.00106 0.00000 -0.00085 -0.00090 2.15879 A2 2.18403 0.00103 0.00000 0.00181 0.00177 2.18580 A3 1.93415 0.00058 0.00000 0.00070 0.00065 1.93480 A4 2.02722 0.00035 0.00000 0.00197 0.00197 2.02919 A5 1.88229 0.00014 0.00000 0.00120 0.00120 1.88349 A6 1.89515 0.00001 0.00000 -0.00225 -0.00225 1.89290 A7 1.90969 -0.00001 0.00000 0.00037 0.00037 1.91006 A8 1.94678 -0.00016 0.00000 -0.00316 -0.00316 1.94361 A9 1.94896 -0.00009 0.00000 0.00054 0.00054 1.94951 A10 1.88025 0.00012 0.00000 0.00321 0.00322 1.88347 A11 1.94194 0.00000 0.00000 0.00017 0.00017 1.94212 A12 1.94052 -0.00000 0.00000 -0.00014 -0.00014 1.94038 A13 1.94016 -0.00000 0.00000 -0.00013 -0.00013 1.94002 A14 1.88038 -0.00000 0.00000 0.00005 0.00005 1.88043 A15 1.88037 0.00000 0.00000 0.00002 0.00002 1.88038 A16 1.87759 0.00000 0.00000 0.00004 0.00004 1.87763 A17 1.96845 0.00000 0.00000 0.00003 0.00003 1.96848 A18 1.90961 -0.00001 0.00000 -0.00020 -0.00020 1.90941 A19 1.91034 -0.00000 0.00000 -0.00007 -0.00007 1.91027 A20 1.91017 0.00000 0.00000 0.00017 0.00017 1.91034 A21 1.90949 -0.00000 0.00000 0.00002 0.00002 1.90952 A22 1.85215 0.00000 0.00000 0.00005 0.00005 1.85219 A23 1.96078 0.00008 0.00000 0.00051 0.00051 1.96128 A24 1.89883 -0.00006 0.00000 -0.00070 -0.00070 1.89813 A25 1.90264 -0.00004 0.00000 -0.00024 -0.00024 1.90240 A26 1.91861 0.00001 0.00000 0.00033 0.00033 1.91895 A27 1.91963 -0.00001 0.00000 -0.00006 -0.00006 1.91957 A28 1.86048 0.00002 0.00000 0.00014 0.00014 1.86062 A29 1.91603 0.00007 0.00000 0.00115 0.00115 1.91719 A30 1.92335 -0.00032 0.00000 -0.00155 -0.00155 1.92181 A31 1.91549 0.00030 0.00000 0.00015 0.00015 1.91564 A32 1.92548 0.00009 0.00000 -0.00002 -0.00002 1.92546 A33 1.91198 -0.00011 0.00000 0.00097 0.00097 1.91295 A34 1.87102 -0.00004 0.00000 -0.00074 -0.00074 1.87028 D1 0.62832 -0.01186 0.00000 0.00000 0.00000 0.62832 D2 -2.61898 -0.00637 0.00000 0.01656 0.01655 -2.60243 D3 0.11031 0.00274 0.00000 -0.00113 -0.00112 0.10919 D4 2.23450 0.00270 0.00000 -0.00141 -0.00140 2.23310 D5 -1.99210 0.00264 0.00000 -0.00315 -0.00315 -1.99524 D6 -2.92379 -0.00270 0.00000 -0.01778 -0.01778 -2.94157 D7 -0.79960 -0.00274 0.00000 -0.01805 -0.01806 -0.81766 D8 1.25698 -0.00280 0.00000 -0.01980 -0.01980 1.23718 D9 3.07808 0.00004 0.00000 0.08461 0.08461 -3.12050 D10 0.96601 0.00015 0.00000 0.08901 0.08901 1.05502 D11 -1.08186 0.00001 0.00000 0.08623 0.08623 -0.99563 D12 -3.13514 0.00001 0.00000 0.00741 0.00741 -3.12773 D13 1.01964 -0.00001 0.00000 0.00714 0.00714 1.02678 D14 -1.00278 0.00002 0.00000 0.00750 0.00750 -0.99528 D15 -1.05563 0.00001 0.00000 0.00355 0.00355 -1.05208 D16 3.09915 -0.00000 0.00000 0.00328 0.00329 3.10243 D17 1.07673 0.00003 0.00000 0.00364 0.00364 1.08037 D18 1.04934 -0.00002 0.00000 0.00584 0.00584 1.05518 D19 -1.07906 -0.00003 0.00000 0.00558 0.00558 -1.07348 D20 -3.10148 -0.00000 0.00000 0.00593 0.00593 -3.09555 D21 -3.14133 -0.00000 0.00000 0.00023 0.00023 -3.14109 D22 -1.01092 0.00000 0.00000 0.00033 0.00033 -1.01059 D23 1.01180 -0.00000 0.00000 0.00023 0.00023 1.01203 D24 -1.04527 -0.00000 0.00000 0.00033 0.00033 -1.04495 D25 1.08514 0.00000 0.00000 0.00042 0.00042 1.08556 D26 3.10786 0.00000 0.00000 0.00032 0.00032 3.10818 D27 1.04606 -0.00000 0.00000 0.00019 0.00019 1.04625 D28 -3.10671 0.00000 0.00000 0.00028 0.00028 -3.10643 D29 -1.08400 0.00000 0.00000 0.00018 0.00018 -1.08381 D30 -3.13980 0.00001 0.00000 0.00000 0.00000 -3.13979 D31 -1.02268 -0.00002 0.00000 -0.00032 -0.00032 -1.02300 D32 1.02069 0.00001 0.00000 0.00001 0.00001 1.02070 D33 1.01329 0.00001 0.00000 0.00012 0.00012 1.01341 D34 3.13041 -0.00001 0.00000 -0.00020 -0.00020 3.13021 D35 -1.10940 0.00001 0.00000 0.00013 0.00013 -1.10927 D36 -1.00926 0.00001 0.00000 -0.00004 -0.00004 -1.00930 D37 1.10786 -0.00002 0.00000 -0.00037 -0.00037 1.10749 D38 -3.13196 0.00001 0.00000 -0.00003 -0.00003 -3.13199 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.196177 0.001800 NO RMS Displacement 0.042293 0.001200 NO Predicted change in Energy=-2.967432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.045654 -0.668013 0.067531 2 6 0 0.120862 -0.270237 1.207472 3 8 0 1.266201 -0.297448 1.942705 4 6 0 2.494414 -0.043310 1.223416 5 6 0 6.172687 0.017803 2.541747 6 6 0 5.005621 0.123980 1.554940 7 6 0 3.645501 -0.148662 2.211428 8 6 0 -1.045053 0.200277 2.045238 9 1 0 -1.979594 0.025124 1.510813 10 1 0 -1.053118 -0.322977 3.006642 11 1 0 -0.939175 1.269868 2.260092 12 1 0 2.437201 0.959855 0.781749 13 1 0 2.594536 -0.765673 0.406703 14 1 0 3.638570 -1.152687 2.655761 15 1 0 3.476940 0.559446 3.033472 16 1 0 4.999679 1.125902 1.102907 17 1 0 5.160185 -0.582982 0.727981 18 1 0 7.130204 0.217203 2.047970 19 1 0 6.063950 0.736787 3.362759 20 1 0 6.227119 -0.984255 2.984008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209688 0.000000 3 O 2.267891 1.361289 0.000000 4 C 2.778983 2.384428 1.445846 0.000000 5 C 6.643239 6.203857 4.952963 3.907867 0.000000 6 C 5.238407 4.912943 3.783019 2.538514 1.532026 7 C 4.221956 3.666850 2.399045 1.520614 2.554113 8 C 2.419688 1.510825 2.366461 3.641779 7.237098 9 H 2.581691 2.142701 3.290253 4.483751 8.217211 10 H 3.156694 2.148959 2.551833 3.980338 7.248760 11 H 3.087489 2.145602 2.724132 3.819511 7.226727 12 H 2.979859 2.657027 2.073613 1.097581 4.235435 13 H 2.573203 2.646838 2.083989 1.094921 4.239742 14 H 4.454535 3.905193 2.620691 2.142760 2.793706 15 H 4.698636 3.909719 2.609867 2.145920 2.793246 16 H 5.369589 5.075725 4.082896 2.767296 2.161965 17 H 5.157698 5.071735 4.089034 2.764604 2.162372 18 H 7.409223 7.076362 5.887485 4.715751 1.095634 19 H 7.003704 6.401535 5.109265 4.234020 1.096732 20 H 6.842248 6.399397 5.115342 4.232983 1.096666 6 7 8 9 10 6 C 0.000000 7 C 1.534678 0.000000 8 C 6.070986 4.706450 0.000000 9 H 6.986054 5.671221 1.090713 0.000000 10 H 6.246241 4.768624 1.094604 1.793610 0.000000 11 H 6.095154 4.799359 1.096082 1.786974 1.762803 12 H 2.809500 2.175495 3.781462 4.573110 4.333375 13 H 2.814829 2.177673 4.106636 4.771486 4.501226 14 H 2.170372 1.097974 4.913204 5.853367 4.777392 15 H 2.170842 1.097992 4.642631 5.690145 4.615281 16 H 1.099189 2.164978 6.187370 7.077312 6.508441 17 H 1.098884 2.164144 6.391685 7.208263 6.623068 18 H 2.183030 3.507667 8.175275 9.127642 8.256973 19 H 2.182613 2.821077 7.249939 8.284610 7.204344 20 H 2.182310 2.821320 7.427576 8.398767 7.310243 11 12 13 14 15 11 H 0.000000 12 H 3.698854 0.000000 13 H 4.479463 1.772811 0.000000 14 H 5.194331 3.068883 2.509591 0.000000 15 H 4.539260 2.512297 3.071561 1.760736 0.000000 16 H 6.052255 2.587857 3.138067 3.075051 2.523229 17 H 6.556113 3.130156 2.592133 2.521152 3.074694 18 H 8.140514 4.917227 4.922610 3.799673 3.799300 19 H 7.109417 4.456981 4.799217 3.154746 2.613905 20 H 7.547244 4.795100 4.459365 2.614709 3.154195 16 17 18 19 20 16 H 0.000000 17 H 1.756877 0.000000 18 H 2.501603 2.502727 0.000000 19 H 2.528046 3.082310 1.770744 0.000000 20 H 3.081868 2.527652 1.770658 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8339691 0.7018041 0.6563443 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6368498402 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000955 -0.089609 0.013694 Rot= 0.999934 0.011510 -0.000364 -0.000541 Ang= 1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.328094788 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002339555 0.008662460 -0.003132734 2 6 -0.003245300 -0.016337910 0.004082037 3 8 0.000190737 0.014880105 0.000300303 4 6 0.000689733 -0.007120734 -0.001283388 5 6 -0.000016555 -0.000006133 0.000018180 6 6 -0.000019641 -0.000004599 -0.000007986 7 6 0.000070416 -0.000018567 -0.000017430 8 6 0.000044367 0.000007175 0.000011428 9 1 -0.000003802 0.000000773 -0.000001290 10 1 -0.000007160 0.000002992 0.000001142 11 1 -0.000003558 -0.000002590 0.000002489 12 1 -0.000008540 -0.000015199 0.000023296 13 1 -0.000008809 -0.000051376 0.000003252 14 1 0.000004303 -0.000002669 -0.000008064 15 1 0.000005575 0.000010472 0.000005032 16 1 -0.000022093 0.000003888 0.000001212 17 1 -0.000008858 -0.000006412 -0.000008035 18 1 -0.000014875 -0.000000461 -0.000006265 19 1 0.000006830 0.000003176 0.000009102 20 1 0.000007675 -0.000004391 0.000007721 ------------------------------------------------------------------- Cartesian Forces: Max 0.016337910 RMS 0.003313693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011244938 RMS 0.001494314 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-05 DEPred=-2.97D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 6.9441D-01 4.6662D-01 Trust test= 1.05D+00 RLast= 1.56D-01 DXMaxT set to 4.67D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00064 0.00234 0.00237 0.00250 Eigenvalues --- 0.03397 0.03468 0.04173 0.04207 0.04741 Eigenvalues --- 0.05389 0.05424 0.05531 0.06208 0.06306 Eigenvalues --- 0.06739 0.08236 0.08526 0.11325 0.12013 Eigenvalues --- 0.12450 0.13238 0.14321 0.15663 0.15915 Eigenvalues --- 0.16009 0.16173 0.16436 0.20733 0.21423 Eigenvalues --- 0.21913 0.23368 0.25106 0.27590 0.28072 Eigenvalues --- 0.28868 0.30769 0.33977 0.34230 0.34438 Eigenvalues --- 0.34657 0.34758 0.34810 0.34813 0.34815 Eigenvalues --- 0.34825 0.34855 0.34877 0.34964 0.35362 Eigenvalues --- 0.37190 0.44777 0.898461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.22487940D-07 EMin= 6.05944154D-04 Quartic linear search produced a step of 0.08740. Iteration 1 RMS(Cart)= 0.01103417 RMS(Int)= 0.00006406 Iteration 2 RMS(Cart)= 0.00008970 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 -0.00004 -0.00006 -0.00004 -0.00010 2.28588 R2 2.57246 0.00006 0.00029 0.00015 0.00044 2.57290 R3 2.85505 -0.00001 -0.00002 -0.00012 -0.00015 2.85490 R4 2.73225 -0.00006 -0.00002 -0.00031 -0.00033 2.73192 R5 2.87354 0.00001 -0.00001 0.00000 -0.00000 2.87354 R6 2.07413 -0.00002 0.00009 0.00001 0.00010 2.07423 R7 2.06910 0.00003 -0.00005 -0.00001 -0.00007 2.06904 R8 2.89511 0.00001 0.00000 0.00002 0.00002 2.89513 R9 2.07045 -0.00001 0.00000 -0.00002 -0.00002 2.07043 R10 2.07252 0.00001 -0.00000 0.00002 0.00002 2.07254 R11 2.07240 0.00001 -0.00001 0.00002 0.00002 2.07242 R12 2.90012 -0.00007 0.00001 -0.00019 -0.00017 2.89995 R13 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 R14 2.07659 0.00001 -0.00000 0.00002 0.00002 2.07661 R15 2.07487 -0.00000 -0.00001 -0.00001 -0.00002 2.07485 R16 2.07490 0.00001 -0.00000 0.00004 0.00004 2.07494 R17 2.06115 0.00000 0.00000 0.00001 0.00001 2.06116 R18 2.06850 -0.00000 0.00001 -0.00001 -0.00000 2.06850 R19 2.07129 -0.00000 0.00000 -0.00001 -0.00001 2.07129 A1 2.15879 -0.00041 -0.00008 -0.00010 -0.00018 2.15861 A2 2.18580 0.00065 0.00015 0.00024 0.00039 2.18619 A3 1.93480 0.00014 0.00006 -0.00024 -0.00019 1.93461 A4 2.02919 0.00009 0.00017 0.00056 0.00073 2.02993 A5 1.88349 0.00007 0.00010 0.00043 0.00054 1.88403 A6 1.89290 -0.00002 -0.00020 -0.00038 -0.00057 1.89232 A7 1.91006 -0.00004 0.00003 -0.00043 -0.00040 1.90967 A8 1.94361 0.00000 -0.00028 -0.00009 -0.00036 1.94325 A9 1.94951 -0.00004 0.00005 -0.00010 -0.00006 1.94945 A10 1.88347 0.00002 0.00028 0.00054 0.00082 1.88428 A11 1.94212 -0.00002 0.00002 -0.00015 -0.00013 1.94198 A12 1.94038 0.00001 -0.00001 0.00009 0.00007 1.94045 A13 1.94002 0.00001 -0.00001 0.00010 0.00009 1.94011 A14 1.88043 0.00000 0.00000 -0.00001 -0.00001 1.88043 A15 1.88038 0.00000 0.00000 -0.00002 -0.00002 1.88036 A16 1.87763 -0.00001 0.00000 -0.00001 -0.00000 1.87763 A17 1.96848 -0.00002 0.00000 -0.00011 -0.00011 1.96838 A18 1.90941 0.00002 -0.00002 0.00012 0.00010 1.90951 A19 1.91027 0.00001 -0.00001 0.00013 0.00013 1.91040 A20 1.91034 -0.00001 0.00001 -0.00016 -0.00015 1.91020 A21 1.90952 0.00000 0.00000 -0.00003 -0.00003 1.90948 A22 1.85219 -0.00000 0.00000 0.00006 0.00006 1.85226 A23 1.96128 -0.00003 0.00004 -0.00019 -0.00015 1.96113 A24 1.89813 0.00001 -0.00006 0.00001 -0.00005 1.89807 A25 1.90240 0.00001 -0.00002 0.00013 0.00011 1.90251 A26 1.91895 0.00001 0.00003 0.00002 0.00005 1.91899 A27 1.91957 0.00000 -0.00001 -0.00007 -0.00008 1.91949 A28 1.86062 -0.00000 0.00001 0.00013 0.00014 1.86076 A29 1.91719 -0.00000 0.00010 -0.00003 0.00008 1.91726 A30 1.92181 0.00001 -0.00014 0.00008 -0.00005 1.92175 A31 1.91564 0.00000 0.00001 -0.00005 -0.00004 1.91560 A32 1.92546 -0.00000 -0.00000 -0.00000 -0.00001 1.92545 A33 1.91295 -0.00000 0.00008 -0.00002 0.00007 1.91302 A34 1.87028 -0.00001 -0.00007 0.00002 -0.00005 1.87023 D1 0.62832 -0.01124 0.00000 0.00000 -0.00000 0.62832 D2 -2.60243 -0.00680 0.00145 -0.00123 0.00022 -2.60221 D3 0.10919 0.00223 -0.00010 -0.00091 -0.00101 0.10818 D4 2.23310 0.00223 -0.00012 -0.00088 -0.00100 2.23210 D5 -1.99524 0.00223 -0.00027 -0.00084 -0.00112 -1.99636 D6 -2.94157 -0.00223 -0.00155 0.00036 -0.00119 -2.94277 D7 -0.81766 -0.00223 -0.00158 0.00039 -0.00119 -0.81884 D8 1.23718 -0.00223 -0.00173 0.00043 -0.00130 1.23588 D9 -3.12050 0.00003 0.00739 0.01480 0.02220 -3.09830 D10 1.05502 0.00000 0.00778 0.01487 0.02265 1.07767 D11 -0.99563 0.00001 0.00754 0.01468 0.02222 -0.97341 D12 -3.12773 -0.00001 0.00065 0.00120 0.00184 -3.12589 D13 1.02678 -0.00001 0.00062 0.00130 0.00192 1.02871 D14 -0.99528 -0.00002 0.00066 0.00107 0.00172 -0.99356 D15 -1.05208 0.00000 0.00031 0.00096 0.00127 -1.05082 D16 3.10243 0.00001 0.00029 0.00106 0.00134 3.10378 D17 1.08037 -0.00000 0.00032 0.00083 0.00114 1.08151 D18 1.05518 0.00001 0.00051 0.00151 0.00202 1.05720 D19 -1.07348 0.00002 0.00049 0.00161 0.00210 -1.07139 D20 -3.09555 0.00001 0.00052 0.00138 0.00190 -3.09365 D21 -3.14109 0.00000 0.00002 -0.00005 -0.00003 -3.14113 D22 -1.01059 -0.00001 0.00003 -0.00025 -0.00022 -1.01081 D23 1.01203 0.00001 0.00002 -0.00003 -0.00001 1.01202 D24 -1.04495 -0.00000 0.00003 -0.00011 -0.00008 -1.04503 D25 1.08556 -0.00001 0.00004 -0.00030 -0.00027 1.08529 D26 3.10818 0.00000 0.00003 -0.00009 -0.00006 3.10812 D27 1.04625 0.00001 0.00002 0.00001 0.00002 1.04627 D28 -3.10643 -0.00001 0.00002 -0.00019 -0.00016 -3.10660 D29 -1.08381 0.00001 0.00002 0.00003 0.00004 -1.08377 D30 -3.13979 0.00000 0.00000 -0.00016 -0.00016 -3.13996 D31 -1.02300 -0.00000 -0.00003 -0.00027 -0.00030 -1.02330 D32 1.02070 0.00000 0.00000 -0.00015 -0.00015 1.02056 D33 1.01341 -0.00000 0.00001 -0.00013 -0.00012 1.01330 D34 3.13021 -0.00001 -0.00002 -0.00024 -0.00025 3.12996 D35 -1.10927 -0.00000 0.00001 -0.00011 -0.00010 -1.10937 D36 -1.00930 0.00000 -0.00000 -0.00009 -0.00009 -1.00940 D37 1.10749 -0.00000 -0.00003 -0.00020 -0.00023 1.10726 D38 -3.13199 0.00000 -0.00000 -0.00007 -0.00008 -3.13207 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.046114 0.001800 NO RMS Displacement 0.011031 0.001200 NO Predicted change in Energy=-6.820981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051029 -0.692415 0.077489 2 6 0 0.121466 -0.276635 1.211236 3 8 0 1.266048 -0.284417 1.948538 4 6 0 2.493919 -0.032747 1.228148 5 6 0 6.174937 0.011932 2.538877 6 6 0 5.006083 0.125970 1.555051 7 6 0 3.646769 -0.146156 2.213206 8 6 0 -1.048737 0.198672 2.040131 9 1 0 -1.981298 0.009913 1.506872 10 1 0 -1.055110 -0.310585 3.009035 11 1 0 -0.949832 1.271897 2.239608 12 1 0 2.439671 0.972523 0.790783 13 1 0 2.589313 -0.752726 0.408815 14 1 0 3.637976 -1.152368 2.652506 15 1 0 3.482057 0.558419 3.039082 16 1 0 5.001693 1.130097 1.107903 17 1 0 5.156868 -0.577420 0.724343 18 1 0 7.131873 0.211101 2.043907 19 1 0 6.069978 0.727307 3.363539 20 1 0 6.227680 -0.992362 2.976265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209635 0.000000 3 O 2.267942 1.361522 0.000000 4 C 2.779728 2.385015 1.445672 0.000000 5 C 6.637529 6.204064 4.953132 3.907673 0.000000 6 C 5.235026 4.913225 3.783003 2.538312 1.532037 7 C 4.217704 3.667250 2.399374 1.520613 2.553956 8 C 2.419811 1.510748 2.366430 3.641878 7.243278 9 H 2.582006 2.142692 3.290434 4.484091 8.221266 10 H 3.156470 2.148852 2.552079 3.980497 7.252492 11 H 3.087881 2.145503 2.723409 3.818975 7.241506 12 H 2.997736 2.666693 2.073086 1.097634 4.234475 13 H 2.560527 2.638334 2.083529 1.094886 4.240114 14 H 4.439421 3.900001 2.622013 2.142712 2.793686 15 H 4.701869 3.915598 2.609666 2.146014 2.792930 16 H 5.375163 5.079979 4.081981 2.766875 2.162055 17 H 5.147935 5.067821 4.089375 2.764378 2.162483 18 H 7.404153 7.076512 5.887490 4.715458 1.095623 19 H 7.002962 6.405084 5.109164 4.233884 1.096743 20 H 6.829633 6.396362 5.116171 4.232936 1.096675 6 7 8 9 10 6 C 0.000000 7 C 1.534587 0.000000 8 C 6.074655 4.711330 0.000000 9 H 6.988511 5.674363 1.090718 0.000000 10 H 6.248416 4.771587 1.094603 1.793610 0.000000 11 H 6.103662 4.810438 1.096077 1.787017 1.762767 12 H 2.808421 2.175274 3.785327 4.580870 4.333647 13 H 2.815447 2.177605 4.098994 4.762124 4.498716 14 H 2.170317 1.097964 4.915850 5.851462 4.781293 15 H 2.170717 1.098011 4.653538 5.700595 4.619736 16 H 1.099195 2.164795 6.192278 7.083513 6.509588 17 H 1.098895 2.164047 6.390864 7.204910 6.624175 18 H 2.182936 3.507456 8.180620 9.131197 8.260164 19 H 2.182683 2.821019 7.259956 8.293667 7.209006 20 H 2.182388 2.821246 7.432439 8.399464 7.314706 11 12 13 14 15 11 H 0.000000 12 H 3.698303 0.000000 13 H 4.469502 1.773352 0.000000 14 H 5.205336 3.068731 2.508696 0.000000 15 H 4.559589 2.512548 3.071547 1.760837 0.000000 16 H 6.059828 2.586378 3.139001 3.074926 2.523007 17 H 6.558032 3.128881 2.592804 2.520994 3.074596 18 H 8.153376 4.915978 4.923143 3.799573 3.798968 19 H 7.130044 4.456269 4.799575 3.154898 2.613643 20 H 7.562157 4.794384 4.459478 2.614764 3.153936 16 17 18 19 20 16 H 0.000000 17 H 1.756932 0.000000 18 H 2.501664 2.502730 0.000000 19 H 2.528115 3.082440 1.770740 0.000000 20 H 3.081988 2.527839 1.770644 1.769777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8470006 0.7014775 0.6563651 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6321184998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000623 -0.019898 0.003147 Rot= 0.999996 0.002766 -0.000079 -0.000072 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.328095557 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002165397 0.008570898 -0.003295828 2 6 -0.002898672 -0.016175992 0.004335813 3 8 -0.000033704 0.014813334 0.000159139 4 6 0.000742395 -0.007165727 -0.001215699 5 6 0.000001663 0.000000127 -0.000004250 6 6 -0.000007392 -0.000001966 0.000009628 7 6 0.000027751 -0.000008861 -0.000004152 8 6 0.000013464 -0.000005047 0.000001311 9 1 -0.000003463 -0.000001984 0.000001672 10 1 -0.000007317 -0.000000615 0.000001188 11 1 -0.000001352 -0.000003374 -0.000002097 12 1 -0.000006318 -0.000009668 0.000007428 13 1 0.000004213 -0.000013113 0.000003144 14 1 -0.000001643 -0.000000087 0.000001983 15 1 0.000002981 0.000000329 0.000001754 16 1 -0.000000961 0.000001279 -0.000000047 17 1 0.000003370 0.000000322 -0.000000386 18 1 0.000001175 0.000000175 -0.000000211 19 1 -0.000000919 -0.000000415 -0.000000513 20 1 -0.000000668 0.000000384 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.016175992 RMS 0.003293215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011178082 RMS 0.001485315 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.69D-07 DEPred=-6.82D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.92D-02 DXMaxT set to 4.67D-01 ITU= 0 1 0 Eigenvalues --- 0.00053 0.00064 0.00234 0.00237 0.00250 Eigenvalues --- 0.03398 0.03469 0.04171 0.04327 0.04741 Eigenvalues --- 0.05389 0.05425 0.05514 0.06206 0.06259 Eigenvalues --- 0.06746 0.08240 0.08534 0.11321 0.12015 Eigenvalues --- 0.12450 0.13241 0.14311 0.15663 0.15922 Eigenvalues --- 0.16009 0.16191 0.16459 0.20250 0.21198 Eigenvalues --- 0.21927 0.23499 0.25415 0.27399 0.28005 Eigenvalues --- 0.28917 0.30662 0.33976 0.34275 0.34453 Eigenvalues --- 0.34721 0.34739 0.34810 0.34814 0.34815 Eigenvalues --- 0.34825 0.34857 0.34891 0.34957 0.35637 Eigenvalues --- 0.37286 0.44673 0.900241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.95740061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27534 -0.27534 Iteration 1 RMS(Cart)= 0.00311497 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28588 0.00002 -0.00003 0.00004 0.00001 2.28589 R2 2.57290 0.00001 0.00012 -0.00007 0.00005 2.57295 R3 2.85490 -0.00000 -0.00004 0.00002 -0.00002 2.85488 R4 2.73192 -0.00000 -0.00009 0.00001 -0.00008 2.73185 R5 2.87354 0.00002 -0.00000 0.00007 0.00007 2.87361 R6 2.07423 -0.00001 0.00003 -0.00002 0.00000 2.07423 R7 2.06904 0.00001 -0.00002 0.00001 -0.00001 2.06902 R8 2.89513 -0.00000 0.00001 -0.00002 -0.00002 2.89512 R9 2.07043 0.00000 -0.00001 0.00001 0.00000 2.07043 R10 2.07254 -0.00000 0.00001 -0.00001 -0.00000 2.07254 R11 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R12 2.89995 -0.00000 -0.00005 0.00004 -0.00001 2.89994 R13 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 R14 2.07661 0.00000 0.00001 -0.00000 0.00000 2.07661 R15 2.07485 0.00000 -0.00001 0.00000 -0.00000 2.07485 R16 2.07494 0.00000 0.00001 -0.00000 0.00001 2.07495 R17 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R18 2.06850 0.00000 -0.00000 0.00000 0.00000 2.06850 R19 2.07129 -0.00000 -0.00000 -0.00001 -0.00001 2.07128 A1 2.15861 -0.00028 -0.00005 0.00013 0.00008 2.15868 A2 2.18619 0.00054 0.00011 -0.00012 -0.00001 2.18618 A3 1.93461 0.00011 -0.00005 -0.00003 -0.00008 1.93453 A4 2.02993 0.00006 0.00020 0.00016 0.00036 2.03029 A5 1.88403 0.00004 0.00015 0.00011 0.00026 1.88429 A6 1.89232 -0.00002 -0.00016 -0.00004 -0.00020 1.89212 A7 1.90967 -0.00001 -0.00011 -0.00001 -0.00012 1.90955 A8 1.94325 0.00000 -0.00010 0.00004 -0.00007 1.94318 A9 1.94945 -0.00002 -0.00002 -0.00010 -0.00012 1.94933 A10 1.88428 0.00001 0.00022 0.00001 0.00023 1.88452 A11 1.94198 0.00000 -0.00004 0.00004 0.00001 1.94199 A12 1.94045 -0.00000 0.00002 -0.00003 -0.00001 1.94044 A13 1.94011 -0.00000 0.00002 -0.00003 -0.00000 1.94011 A14 1.88043 0.00000 -0.00000 0.00001 0.00001 1.88043 A15 1.88036 0.00000 -0.00001 0.00001 0.00000 1.88037 A16 1.87763 0.00000 -0.00000 0.00000 0.00000 1.87763 A17 1.96838 0.00001 -0.00003 0.00006 0.00004 1.96841 A18 1.90951 -0.00000 0.00003 -0.00004 -0.00001 1.90950 A19 1.91040 -0.00000 0.00004 -0.00006 -0.00003 1.91037 A20 1.91020 -0.00000 -0.00004 0.00001 -0.00003 1.91017 A21 1.90948 0.00000 -0.00001 0.00003 0.00002 1.90950 A22 1.85226 0.00000 0.00002 -0.00001 0.00000 1.85226 A23 1.96113 -0.00001 -0.00004 -0.00001 -0.00005 1.96108 A24 1.89807 0.00000 -0.00002 0.00000 -0.00001 1.89806 A25 1.90251 0.00000 0.00003 0.00002 0.00005 1.90256 A26 1.91899 0.00000 0.00001 0.00003 0.00004 1.91903 A27 1.91949 -0.00000 -0.00002 -0.00002 -0.00004 1.91945 A28 1.86076 -0.00000 0.00004 -0.00003 0.00001 1.86077 A29 1.91726 0.00000 0.00002 -0.00003 -0.00001 1.91725 A30 1.92175 0.00001 -0.00001 0.00005 0.00004 1.92179 A31 1.91560 -0.00000 -0.00001 0.00003 0.00002 1.91563 A32 1.92545 -0.00001 -0.00000 -0.00005 -0.00005 1.92540 A33 1.91302 -0.00000 0.00002 -0.00002 -0.00000 1.91301 A34 1.87023 -0.00000 -0.00001 0.00002 0.00001 1.87023 D1 0.62832 -0.01118 -0.00000 0.00000 -0.00000 0.62832 D2 -2.60221 -0.00679 0.00006 -0.00028 -0.00022 -2.60243 D3 0.10818 0.00221 -0.00028 0.00002 -0.00026 0.10792 D4 2.23210 0.00221 -0.00028 -0.00003 -0.00030 2.23180 D5 -1.99636 0.00221 -0.00031 0.00005 -0.00026 -1.99662 D6 -2.94277 -0.00221 -0.00033 0.00028 -0.00004 -2.94281 D7 -0.81884 -0.00221 -0.00033 0.00023 -0.00009 -0.81894 D8 1.23588 -0.00221 -0.00036 0.00031 -0.00005 1.23583 D9 -3.09830 0.00001 0.00611 0.00008 0.00619 -3.09211 D10 1.07767 -0.00000 0.00624 -0.00000 0.00623 1.08391 D11 -0.97341 0.00000 0.00612 0.00001 0.00613 -0.96728 D12 -3.12589 -0.00000 0.00051 -0.00003 0.00048 -3.12541 D13 1.02871 -0.00000 0.00053 -0.00007 0.00046 1.02917 D14 -0.99356 -0.00000 0.00047 -0.00005 0.00043 -0.99313 D15 -1.05082 0.00000 0.00035 0.00000 0.00035 -1.05046 D16 3.10378 0.00000 0.00037 -0.00003 0.00034 3.10412 D17 1.08151 0.00000 0.00032 -0.00001 0.00030 1.08182 D18 1.05720 0.00000 0.00056 -0.00003 0.00053 1.05773 D19 -1.07139 0.00000 0.00058 -0.00006 0.00051 -1.07088 D20 -3.09365 -0.00000 0.00052 -0.00005 0.00048 -3.09318 D21 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14113 D22 -1.01081 0.00000 -0.00006 0.00005 -0.00001 -1.01082 D23 1.01202 -0.00000 -0.00000 -0.00003 -0.00003 1.01199 D24 -1.04503 0.00000 -0.00002 0.00003 0.00001 -1.04502 D25 1.08529 0.00000 -0.00007 0.00006 -0.00001 1.08528 D26 3.10812 -0.00000 -0.00002 -0.00001 -0.00002 3.10809 D27 1.04627 0.00000 0.00001 -0.00001 -0.00000 1.04627 D28 -3.10660 0.00000 -0.00004 0.00003 -0.00002 -3.10661 D29 -1.08377 -0.00000 0.00001 -0.00004 -0.00003 -1.08380 D30 -3.13996 0.00000 -0.00004 0.00010 0.00005 -3.13990 D31 -1.02330 0.00000 -0.00008 0.00012 0.00004 -1.02326 D32 1.02056 0.00000 -0.00004 0.00009 0.00005 1.02061 D33 1.01330 0.00000 -0.00003 0.00009 0.00006 1.01336 D34 3.12996 -0.00000 -0.00007 0.00011 0.00004 3.12999 D35 -1.10937 -0.00000 -0.00003 0.00008 0.00006 -1.10932 D36 -1.00940 0.00000 -0.00003 0.00008 0.00006 -1.00934 D37 1.10726 0.00000 -0.00006 0.00010 0.00004 1.10730 D38 -3.13207 -0.00000 -0.00002 0.00008 0.00005 -3.13201 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012551 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-8.726397D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.052321 -0.699057 0.080228 2 6 0 0.121586 -0.278234 1.212190 3 8 0 1.265910 -0.280576 1.949978 4 6 0 2.493810 -0.029702 1.229440 5 6 0 6.175649 0.010196 2.538059 6 6 0 5.006270 0.126513 1.555137 7 6 0 3.647129 -0.145338 2.213748 8 6 0 -1.049842 0.198118 2.038735 9 1 0 -1.981838 0.005274 1.505943 10 1 0 -1.055570 -0.307171 3.009720 11 1 0 -0.953190 1.272347 2.233836 12 1 0 2.440437 0.976090 0.793165 13 1 0 2.587991 -0.749109 0.409473 14 1 0 3.637718 -1.152103 2.651765 15 1 0 3.483528 0.558336 3.040619 16 1 0 5.002434 1.131242 1.109334 17 1 0 5.155976 -0.575892 0.723399 18 1 0 7.132440 0.209219 2.042747 19 1 0 6.071800 0.724567 3.363731 20 1 0 6.227824 -0.994719 2.974086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209639 0.000000 3 O 2.268015 1.361549 0.000000 4 C 2.780215 2.385270 1.445631 0.000000 5 C 6.636197 6.204256 4.953374 3.907686 0.000000 6 C 5.234360 4.913406 3.783108 2.538294 1.532029 7 C 4.216771 3.667456 2.399597 1.520651 2.553973 8 C 2.419801 1.510739 2.366376 3.642023 7.245161 9 H 2.581966 2.142676 3.290402 4.484317 8.222522 10 H 3.156410 2.148872 2.552065 3.980513 7.253531 11 H 3.087963 2.145508 2.723335 3.819156 7.246097 12 H 3.002914 2.669453 2.072906 1.097636 4.234314 13 H 2.557446 2.636139 2.083405 1.094880 4.240131 14 H 4.435440 3.898616 2.622506 2.142736 2.793735 15 H 4.702992 3.917353 2.609808 2.146089 2.792944 16 H 5.377051 5.081326 4.081853 2.766842 2.162044 17 H 5.145497 5.066814 4.089538 2.764332 2.162458 18 H 7.403008 7.076688 5.887671 4.715447 1.095625 19 H 7.003016 6.406230 5.109363 4.233926 1.096742 20 H 6.826322 6.395606 5.116580 4.232955 1.096675 6 7 8 9 10 6 C 0.000000 7 C 1.534580 0.000000 8 C 6.075811 4.712762 0.000000 9 H 6.989332 5.675292 1.090721 0.000000 10 H 6.248984 4.772331 1.094606 1.793582 0.000000 11 H 6.106450 4.813852 1.096072 1.787014 1.762769 12 H 2.808181 2.175262 3.786652 4.583345 4.333814 13 H 2.815551 2.177549 4.097019 4.759693 4.498014 14 H 2.170342 1.097963 4.916515 5.850799 4.782155 15 H 2.170685 1.098015 4.656712 5.703624 4.620981 16 H 1.099198 2.164772 6.193912 7.085560 6.509986 17 H 1.098896 2.164056 6.390726 7.204063 6.624408 18 H 2.182935 3.507470 8.182291 9.132350 8.261066 19 H 2.182668 2.821033 7.262957 8.296375 7.210355 20 H 2.182378 2.821268 7.433853 8.399642 7.315862 11 12 13 14 15 11 H 0.000000 12 H 3.698649 0.000000 13 H 4.467051 1.773500 0.000000 14 H 5.208557 3.068727 2.508427 0.000000 15 H 4.565652 2.512689 3.071535 1.760847 0.000000 16 H 6.062497 2.586090 3.139277 3.074932 2.522927 17 H 6.558911 3.128525 2.592894 2.521056 3.074584 18 H 8.157461 4.915734 4.923210 3.799629 3.798973 19 H 7.136331 4.456217 4.799613 3.154923 2.613654 20 H 7.566672 4.794248 4.459367 2.614825 3.153977 16 17 18 19 20 16 H 0.000000 17 H 1.756937 0.000000 18 H 2.501662 2.502696 0.000000 19 H 2.528089 3.082415 1.770745 0.000000 20 H 3.081979 2.527819 1.770647 1.769777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8506826 0.7013418 0.6563319 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6247779565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000126 -0.005292 0.000816 Rot= 1.000000 0.000753 -0.000021 -0.000015 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.328095649 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002147468 0.008561214 -0.003319994 2 6 -0.002845515 -0.016161931 0.004393216 3 8 -0.000062057 0.014795509 0.000130424 4 6 0.000761409 -0.007187454 -0.001204197 5 6 0.000002105 0.000000298 0.000001046 6 6 -0.000004685 -0.000001029 0.000001303 7 6 0.000004262 0.000000290 -0.000000415 8 6 -0.000000212 -0.000002560 -0.000003017 9 1 -0.000002650 -0.000000282 0.000000467 10 1 -0.000001013 -0.000000476 -0.000000916 11 1 0.000000139 -0.000001053 -0.000001092 12 1 -0.000000569 -0.000002573 0.000001879 13 1 0.000002385 -0.000000601 0.000000540 14 1 -0.000001560 0.000000351 0.000000386 15 1 0.000000761 -0.000000594 0.000000761 16 1 -0.000000322 -0.000000069 -0.000000662 17 1 0.000000458 0.000000645 -0.000000748 18 1 -0.000000686 0.000000144 0.000000283 19 1 0.000000371 -0.000000222 0.000000548 20 1 -0.000000089 0.000000395 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.016161931 RMS 0.003291785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011167291 RMS 0.001483838 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.24D-08 DEPred=-8.73D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.08D-02 DXMaxT set to 4.67D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00050 0.00064 0.00234 0.00237 0.00250 Eigenvalues --- 0.03398 0.03470 0.04092 0.04179 0.04739 Eigenvalues --- 0.05389 0.05425 0.05502 0.06211 0.06266 Eigenvalues --- 0.06740 0.08242 0.08539 0.11314 0.11978 Eigenvalues --- 0.12456 0.13166 0.14315 0.15666 0.15885 Eigenvalues --- 0.16010 0.16195 0.16405 0.20101 0.21522 Eigenvalues --- 0.21908 0.23446 0.24989 0.27193 0.27992 Eigenvalues --- 0.28955 0.30526 0.33978 0.34271 0.34458 Eigenvalues --- 0.34700 0.34725 0.34811 0.34814 0.34815 Eigenvalues --- 0.34825 0.34857 0.34896 0.34957 0.35563 Eigenvalues --- 0.37232 0.44743 0.898831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.01948060D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.10274 -0.10274 0.00000 Iteration 1 RMS(Cart)= 0.00030219 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28589 0.00001 0.00000 0.00001 0.00001 2.28589 R2 2.57295 -0.00000 0.00001 -0.00002 -0.00002 2.57294 R3 2.85488 -0.00000 -0.00000 0.00000 0.00000 2.85489 R4 2.73185 -0.00000 -0.00001 -0.00000 -0.00001 2.73184 R5 2.87361 0.00000 0.00001 -0.00000 0.00001 2.87362 R6 2.07423 -0.00000 0.00000 -0.00001 -0.00001 2.07422 R7 2.06902 0.00000 -0.00000 -0.00000 -0.00000 2.06902 R8 2.89512 0.00000 -0.00000 0.00001 0.00001 2.89512 R9 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R10 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R11 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 R12 2.89994 -0.00000 -0.00000 -0.00001 -0.00001 2.89992 R13 2.07718 0.00000 0.00000 0.00000 0.00000 2.07718 R14 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R15 2.07485 -0.00000 -0.00000 -0.00000 -0.00000 2.07485 R16 2.07495 0.00000 0.00000 -0.00000 0.00000 2.07495 R17 2.06116 0.00000 0.00000 0.00000 0.00000 2.06117 R18 2.06850 -0.00000 0.00000 -0.00000 0.00000 2.06851 R19 2.07128 -0.00000 -0.00000 -0.00000 -0.00000 2.07127 A1 2.15868 -0.00028 0.00001 0.00002 0.00003 2.15871 A2 2.18618 0.00053 -0.00000 -0.00004 -0.00004 2.18614 A3 1.93453 0.00012 -0.00001 0.00002 0.00001 1.93454 A4 2.03029 0.00001 0.00004 0.00003 0.00006 2.03035 A5 1.88429 0.00000 0.00003 -0.00001 0.00002 1.88431 A6 1.89212 -0.00000 -0.00002 -0.00000 -0.00002 1.89210 A7 1.90955 0.00000 -0.00001 0.00002 0.00000 1.90956 A8 1.94318 0.00000 -0.00001 0.00000 -0.00000 1.94318 A9 1.94933 -0.00000 -0.00001 -0.00001 -0.00002 1.94931 A10 1.88452 0.00000 0.00002 0.00000 0.00003 1.88455 A11 1.94199 -0.00000 0.00000 -0.00001 -0.00001 1.94198 A12 1.94044 0.00000 -0.00000 0.00001 0.00001 1.94045 A13 1.94011 -0.00000 -0.00000 0.00000 0.00000 1.94011 A14 1.88043 -0.00000 0.00000 -0.00000 -0.00000 1.88043 A15 1.88037 0.00000 0.00000 -0.00000 0.00000 1.88037 A16 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 A17 1.96841 0.00000 0.00000 0.00001 0.00001 1.96842 A18 1.90950 -0.00000 -0.00000 0.00000 0.00000 1.90951 A19 1.91037 -0.00000 -0.00000 0.00000 0.00000 1.91037 A20 1.91017 -0.00000 -0.00000 -0.00001 -0.00001 1.91016 A21 1.90950 0.00000 0.00000 0.00000 0.00001 1.90951 A22 1.85226 -0.00000 0.00000 -0.00001 -0.00001 1.85225 A23 1.96108 -0.00000 -0.00001 -0.00002 -0.00002 1.96106 A24 1.89806 -0.00000 -0.00000 -0.00001 -0.00001 1.89805 A25 1.90256 0.00000 0.00001 0.00001 0.00002 1.90258 A26 1.91903 0.00000 0.00000 0.00001 0.00002 1.91905 A27 1.91945 0.00000 -0.00000 0.00000 -0.00000 1.91945 A28 1.86077 -0.00000 0.00000 -0.00000 -0.00000 1.86077 A29 1.91725 0.00000 -0.00000 0.00001 0.00001 1.91726 A30 1.92179 0.00000 0.00000 -0.00001 -0.00000 1.92179 A31 1.91563 -0.00000 0.00000 0.00001 0.00001 1.91564 A32 1.92540 -0.00000 -0.00001 -0.00001 -0.00002 1.92539 A33 1.91301 -0.00000 -0.00000 0.00000 0.00000 1.91302 A34 1.87023 0.00000 0.00000 0.00000 0.00000 1.87023 D1 0.62832 -0.01117 -0.00000 0.00000 0.00000 0.62832 D2 -2.60243 -0.00678 -0.00002 -0.00006 -0.00008 -2.60251 D3 0.10792 0.00221 -0.00003 -0.00012 -0.00015 0.10778 D4 2.23180 0.00221 -0.00003 -0.00013 -0.00016 2.23163 D5 -1.99662 0.00221 -0.00003 -0.00013 -0.00016 -1.99678 D6 -2.94281 -0.00221 -0.00000 -0.00007 -0.00007 -2.94288 D7 -0.81894 -0.00221 -0.00001 -0.00008 -0.00009 -0.81902 D8 1.23583 -0.00221 -0.00000 -0.00008 -0.00008 1.23575 D9 -3.09211 0.00000 0.00064 -0.00001 0.00063 -3.09148 D10 1.08391 0.00000 0.00064 -0.00000 0.00064 1.08454 D11 -0.96728 -0.00000 0.00063 -0.00001 0.00062 -0.96666 D12 -3.12541 0.00000 0.00005 0.00001 0.00006 -3.12536 D13 1.02917 0.00000 0.00005 0.00001 0.00005 1.02922 D14 -0.99313 0.00000 0.00004 0.00001 0.00005 -0.99308 D15 -1.05046 0.00000 0.00004 -0.00000 0.00003 -1.05043 D16 3.10412 -0.00000 0.00003 -0.00000 0.00003 3.10415 D17 1.08182 -0.00000 0.00003 -0.00000 0.00003 1.08185 D18 1.05773 -0.00000 0.00005 -0.00000 0.00005 1.05778 D19 -1.07088 -0.00000 0.00005 -0.00000 0.00005 -1.07083 D20 -3.09318 -0.00000 0.00005 -0.00000 0.00005 -3.09313 D21 -3.14113 0.00000 0.00000 0.00002 0.00002 -3.14110 D22 -1.01082 0.00000 -0.00000 0.00002 0.00002 -1.01080 D23 1.01199 -0.00000 -0.00000 0.00001 0.00001 1.01200 D24 -1.04502 0.00000 0.00000 0.00002 0.00002 -1.04500 D25 1.08528 0.00000 -0.00000 0.00002 0.00002 1.08530 D26 3.10809 -0.00000 -0.00000 0.00001 0.00001 3.10810 D27 1.04627 0.00000 -0.00000 0.00003 0.00003 1.04629 D28 -3.10661 0.00000 -0.00000 0.00002 0.00002 -3.10659 D29 -1.08380 -0.00000 -0.00000 0.00001 0.00001 -1.08379 D30 -3.13990 0.00000 0.00001 0.00000 0.00001 -3.13989 D31 -1.02326 -0.00000 0.00000 -0.00001 -0.00000 -1.02327 D32 1.02061 -0.00000 0.00001 -0.00000 0.00000 1.02061 D33 1.01336 0.00000 0.00001 0.00000 0.00001 1.01336 D34 3.12999 -0.00000 0.00000 -0.00001 -0.00001 3.12999 D35 -1.10932 -0.00000 0.00001 -0.00001 0.00000 -1.10932 D36 -1.00934 0.00000 0.00001 0.00002 0.00002 -1.00932 D37 1.10730 -0.00000 0.00000 0.00000 0.00001 1.10731 D38 -3.13201 0.00000 0.00001 0.00001 0.00001 -3.13200 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-6.710358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3615 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4456 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5207 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0976 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0949 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0946 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6835 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.259 -DE/DX = 0.0005 ! ! A3 A(3,2,8) 110.8405 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.3268 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.9618 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.4106 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.4092 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.3362 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6885 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9749 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2678 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1789 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1599 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.741 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.737 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5802 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7817 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4065 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4564 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4447 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4064 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1267 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3618 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.751 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0087 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9526 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9764 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6144 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.8502 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.1104 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7574 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.3175 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.6076 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.1565 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 35.9999 -DE/DX = -0.0112 ! ! D2 D(8,2,3,4) -149.1083 -DE/DX = -0.0068 ! ! D3 D(1,2,8,9) 6.1834 -DE/DX = 0.0022 ! ! D4 D(1,2,8,10) 127.8726 -DE/DX = 0.0022 ! ! D5 D(1,2,8,11) -114.3979 -DE/DX = 0.0022 ! ! D6 D(3,2,8,9) -168.6107 -DE/DX = -0.0022 ! ! D7 D(3,2,8,10) -46.9216 -DE/DX = -0.0022 ! ! D8 D(3,2,8,11) 70.808 -DE/DX = -0.0022 ! ! D9 D(2,3,4,7) -177.165 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 62.1032 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -55.421 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.0728 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.9671 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.9022 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.1871 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.8529 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.9836 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.6034 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.3567 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.226 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9732 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9158 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9827 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8753 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1821 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0806 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9467 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9959 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0974 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9031 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6286 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4767 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.061 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3355 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5593 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8309 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4436 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01374470 RMS(Int)= 0.00404688 Iteration 2 RMS(Cart)= 0.00016052 RMS(Int)= 0.00404531 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00404531 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404531 Iteration 1 RMS(Cart)= 0.00518153 RMS(Int)= 0.00152398 Iteration 2 RMS(Cart)= 0.00195214 RMS(Int)= 0.00169329 Iteration 3 RMS(Cart)= 0.00073490 RMS(Int)= 0.00183168 Iteration 4 RMS(Cart)= 0.00027658 RMS(Int)= 0.00189174 Iteration 5 RMS(Cart)= 0.00010408 RMS(Int)= 0.00191534 Iteration 6 RMS(Cart)= 0.00003917 RMS(Int)= 0.00192436 Iteration 7 RMS(Cart)= 0.00001474 RMS(Int)= 0.00192777 Iteration 8 RMS(Cart)= 0.00000555 RMS(Int)= 0.00192905 Iteration 9 RMS(Cart)= 0.00000209 RMS(Int)= 0.00192954 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00192972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.036288 -0.755596 0.097363 2 6 0 0.121137 -0.294641 1.212572 3 8 0 1.266087 -0.300483 1.949355 4 6 0 2.491768 -0.031145 1.231705 5 6 0 6.174533 0.011368 2.537621 6 6 0 5.003510 0.135520 1.557611 7 6 0 3.646696 -0.154734 2.213163 8 6 0 -1.041929 0.212443 2.032663 9 1 0 -1.978395 0.012653 1.510356 10 1 0 -1.045892 -0.266859 3.016771 11 1 0 -0.936099 1.290724 2.198615 12 1 0 2.431843 0.980855 0.810895 13 1 0 2.589590 -0.737379 0.400776 14 1 0 3.643863 -1.168132 2.635727 15 1 0 3.479570 0.535190 3.050857 16 1 0 4.993073 1.146923 1.127247 17 1 0 5.156730 -0.553133 0.715070 18 1 0 7.129602 0.223855 2.044572 19 1 0 6.067094 0.712352 3.374246 20 1 0 6.233314 -0.999779 2.958149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209698 0.000000 3 O 2.269230 1.361541 0.000000 4 C 2.800168 2.385307 1.445634 0.000000 5 C 6.649899 6.204273 4.953398 3.907683 0.000000 6 C 5.253542 4.913416 3.783106 2.538275 1.532035 7 C 4.227610 3.667468 2.399612 1.520655 2.553982 8 C 2.417651 1.510763 2.365792 3.631512 7.236902 9 H 2.577926 2.142694 3.288987 4.479053 8.217391 10 H 3.151653 2.148920 2.546714 3.969515 7.241653 11 H 3.090019 2.145556 2.728313 3.799016 7.232757 12 H 3.043529 2.669756 2.072897 1.097641 4.234291 13 H 2.571331 2.635961 2.083419 1.094888 4.240112 14 H 4.430358 3.898455 2.622544 2.142741 2.793768 15 H 4.716508 3.917523 2.609821 2.146113 2.792960 16 H 5.408322 5.081451 4.081821 2.766818 2.162057 17 H 5.161539 5.066708 4.089547 2.764310 2.162470 18 H 7.420650 7.076697 5.887682 4.715430 1.095630 19 H 7.018793 6.406347 5.109386 4.233938 1.096751 20 H 6.829850 6.395543 5.116642 4.232969 1.096684 6 7 8 9 10 6 C 0.000000 7 C 1.534581 0.000000 8 C 6.064563 4.706443 0.000000 9 H 6.983146 5.671296 1.090729 0.000000 10 H 6.235889 4.762220 1.094630 1.793593 0.000000 11 H 6.084762 4.805369 1.096098 1.787050 1.762810 12 H 2.808139 2.175267 3.761684 4.569120 4.303175 13 H 2.815533 2.177543 4.093061 4.760273 4.503504 14 H 2.170364 1.097972 4.922024 5.854101 4.790750 15 H 2.170694 1.098025 4.645949 5.695224 4.596112 16 H 1.099208 2.164776 6.173676 7.073521 6.483685 17 H 1.098906 2.164072 6.383223 7.201570 6.622107 18 H 2.182934 3.507476 8.171547 9.126094 8.247707 19 H 2.182685 2.821043 7.251756 8.288158 7.188964 20 H 2.182391 2.821294 7.433382 8.399601 7.316245 11 12 13 14 15 11 H 0.000000 12 H 3.655792 0.000000 13 H 4.447011 1.773530 0.000000 14 H 5.216616 3.068737 2.508395 0.000000 15 H 4.560184 2.512724 3.071551 1.760861 0.000000 16 H 6.026905 2.586031 3.139281 3.074956 2.522931 17 H 6.536304 3.128468 2.592863 2.521093 3.074608 18 H 8.137411 4.915684 4.923184 3.799667 3.798983 19 H 7.124699 4.456223 4.799613 3.154945 2.613666 20 H 7.564640 4.794246 4.459343 2.614872 3.154019 16 17 18 19 20 16 H 0.000000 17 H 1.756947 0.000000 18 H 2.501659 2.502700 0.000000 19 H 2.528118 3.082439 1.770759 0.000000 20 H 3.082001 2.527831 1.770660 1.769791 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8328608 0.7005425 0.6565453 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5473499095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004642 -0.055027 0.002746 Rot= 0.999984 0.005627 -0.000217 -0.000460 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.326923095 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003232789 0.009577651 -0.003818771 2 6 -0.005230524 -0.018967383 0.005641931 3 8 0.001016559 0.015828739 -0.000223823 4 6 0.000837669 -0.007443369 -0.001209645 5 6 0.000008014 0.000000239 0.000005355 6 6 0.000015598 -0.000002694 0.000001695 7 6 0.000117666 0.000018556 -0.000106168 8 6 -0.000057815 0.000847611 -0.000373582 9 1 -0.000035573 0.000073766 -0.000005124 10 1 0.000155944 -0.000046615 -0.000078132 11 1 -0.000127182 0.000077528 0.000155113 12 1 0.000107331 0.000140157 0.000099837 13 1 0.000038885 -0.000123279 -0.000025176 14 1 -0.000042988 0.000012067 -0.000036200 15 1 -0.000036750 -0.000001063 -0.000032576 16 1 0.000005460 0.000002805 0.000003824 17 1 0.000001473 0.000001386 0.000009368 18 1 -0.000004060 -0.000001173 0.000003239 19 1 -0.000000102 -0.000003621 -0.000005610 20 1 -0.000002395 0.000008692 -0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.018967383 RMS 0.003754897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012079198 RMS 0.001618171 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00050 0.00064 0.00234 0.00237 0.00250 Eigenvalues --- 0.03398 0.03470 0.04096 0.04179 0.04739 Eigenvalues --- 0.05389 0.05425 0.05502 0.06211 0.06266 Eigenvalues --- 0.06740 0.08242 0.08539 0.11313 0.11978 Eigenvalues --- 0.12456 0.13166 0.14312 0.15666 0.15884 Eigenvalues --- 0.16010 0.16195 0.16404 0.20100 0.21512 Eigenvalues --- 0.21908 0.23436 0.24978 0.27192 0.27992 Eigenvalues --- 0.28955 0.30526 0.33978 0.34269 0.34457 Eigenvalues --- 0.34698 0.34721 0.34811 0.34814 0.34815 Eigenvalues --- 0.34825 0.34856 0.34896 0.34956 0.35552 Eigenvalues --- 0.37213 0.44742 0.898831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.36492797D-05 EMin= 4.99685420D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06092871 RMS(Int)= 0.00185561 Iteration 2 RMS(Cart)= 0.00266315 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28600 -0.00036 0.00000 -0.00074 -0.00074 2.28526 R2 2.57294 0.00087 0.00000 0.00368 0.00368 2.57662 R3 2.85493 0.00021 0.00000 -0.00030 -0.00030 2.85463 R4 2.73185 0.00015 0.00000 -0.00087 -0.00087 2.73099 R5 2.87362 -0.00006 0.00000 0.00017 0.00017 2.87380 R6 2.07424 0.00009 0.00000 0.00101 0.00101 2.07525 R7 2.06904 0.00010 0.00000 -0.00056 -0.00056 2.06848 R8 2.89513 -0.00000 0.00000 0.00010 0.00010 2.89522 R9 2.07044 -0.00001 0.00000 -0.00001 -0.00001 2.07043 R10 2.07256 -0.00001 0.00000 -0.00003 -0.00003 2.07253 R11 2.07243 -0.00001 0.00000 -0.00006 -0.00006 2.07237 R12 2.89994 0.00002 0.00000 -0.00012 -0.00012 2.89981 R13 2.07720 0.00000 0.00000 0.00005 0.00005 2.07725 R14 2.07663 -0.00001 0.00000 -0.00002 -0.00002 2.07661 R15 2.07487 -0.00002 0.00000 -0.00012 -0.00012 2.07475 R16 2.07497 -0.00002 0.00000 -0.00001 -0.00001 2.07496 R17 2.06118 0.00002 0.00000 0.00008 0.00008 2.06125 R18 2.06855 -0.00005 0.00000 0.00019 0.00019 2.06874 R19 2.07132 0.00009 0.00000 -0.00007 -0.00007 2.07126 A1 2.16062 -0.00128 0.00000 -0.00082 -0.00086 2.15976 A2 2.18258 0.00118 0.00000 0.00166 0.00161 2.18420 A3 1.93380 0.00070 0.00000 0.00096 0.00091 1.93471 A4 2.03034 0.00029 0.00000 0.00379 0.00379 2.03413 A5 1.88430 0.00016 0.00000 0.00243 0.00243 1.88673 A6 1.89210 0.00002 0.00000 -0.00320 -0.00320 1.88890 A7 1.90956 -0.00004 0.00000 -0.00037 -0.00037 1.90919 A8 1.94318 -0.00016 0.00000 -0.00352 -0.00352 1.93966 A9 1.94931 -0.00010 0.00000 -0.00021 -0.00021 1.94910 A10 1.88455 0.00012 0.00000 0.00473 0.00473 1.88928 A11 1.94198 0.00000 0.00000 0.00003 0.00003 1.94201 A12 1.94045 -0.00000 0.00000 -0.00003 -0.00003 1.94041 A13 1.94011 -0.00000 0.00000 -0.00009 -0.00009 1.94001 A14 1.88044 -0.00000 0.00000 0.00006 0.00006 1.88050 A15 1.88037 0.00000 0.00000 0.00002 0.00002 1.88039 A16 1.87763 0.00000 0.00000 0.00002 0.00002 1.87765 A17 1.96842 0.00000 0.00000 0.00017 0.00017 1.96858 A18 1.90951 -0.00001 0.00000 -0.00014 -0.00014 1.90936 A19 1.91037 -0.00000 0.00000 -0.00005 -0.00005 1.91032 A20 1.91016 0.00000 0.00000 -0.00007 -0.00007 1.91009 A21 1.90951 -0.00000 0.00000 0.00010 0.00010 1.90961 A22 1.85225 0.00000 0.00000 -0.00001 -0.00001 1.85224 A23 1.96105 0.00008 0.00000 0.00008 0.00008 1.96114 A24 1.89805 -0.00006 0.00000 -0.00083 -0.00083 1.89723 A25 1.90258 -0.00005 0.00000 0.00003 0.00003 1.90261 A26 1.91905 0.00000 0.00000 0.00072 0.00072 1.91978 A27 1.91945 -0.00000 0.00000 -0.00027 -0.00027 1.91918 A28 1.86077 0.00002 0.00000 0.00026 0.00026 1.86103 A29 1.91724 0.00008 0.00000 0.00134 0.00134 1.91857 A30 1.92180 -0.00033 0.00000 -0.00175 -0.00175 1.92005 A31 1.91564 0.00031 0.00000 0.00044 0.00044 1.91607 A32 1.92538 0.00009 0.00000 -0.00044 -0.00044 1.92494 A33 1.91303 -0.00012 0.00000 0.00119 0.00119 1.91422 A34 1.87023 -0.00004 0.00000 -0.00081 -0.00082 1.86942 D1 0.69115 -0.01208 0.00000 0.00000 0.00000 0.69115 D2 -2.56451 -0.00642 0.00000 0.01662 0.01660 -2.54791 D3 0.09534 0.00279 0.00000 -0.00601 -0.00601 0.08934 D4 2.21919 0.00275 0.00000 -0.00683 -0.00682 2.21236 D5 -2.00921 0.00269 0.00000 -0.00861 -0.00860 -2.01782 D6 -2.93044 -0.00275 0.00000 -0.02269 -0.02269 -2.95313 D7 -0.80660 -0.00280 0.00000 -0.02350 -0.02351 -0.83011 D8 1.24819 -0.00286 0.00000 -0.02528 -0.02529 1.22290 D9 -3.09148 0.00006 0.00000 0.12207 0.12207 -2.96941 D10 1.08455 0.00015 0.00000 0.12673 0.12673 1.21128 D11 -0.96667 0.00002 0.00000 0.12309 0.12309 -0.84358 D12 -3.12536 -0.00001 0.00000 0.01038 0.01038 -3.11497 D13 1.02922 -0.00003 0.00000 0.00999 0.00999 1.03921 D14 -0.99308 0.00001 0.00000 0.01012 0.01012 -0.98296 D15 -1.05043 0.00002 0.00000 0.00593 0.00593 -1.04450 D16 3.10415 0.00000 0.00000 0.00553 0.00554 3.10969 D17 1.08185 0.00003 0.00000 0.00566 0.00566 1.08751 D18 1.05778 -0.00001 0.00000 0.00939 0.00938 1.06717 D19 -1.07082 -0.00002 0.00000 0.00899 0.00899 -1.06183 D20 -3.09313 0.00001 0.00000 0.00912 0.00912 -3.08401 D21 -3.14110 -0.00000 0.00000 0.00044 0.00044 -3.14067 D22 -1.01080 0.00000 0.00000 0.00035 0.00035 -1.01045 D23 1.01200 -0.00000 0.00000 0.00023 0.00023 1.01223 D24 -1.04500 -0.00000 0.00000 0.00052 0.00052 -1.04448 D25 1.08530 0.00000 0.00000 0.00044 0.00044 1.08574 D26 3.10810 0.00000 0.00000 0.00031 0.00031 3.10841 D27 1.04629 -0.00000 0.00000 0.00046 0.00046 1.04675 D28 -3.10659 0.00000 0.00000 0.00037 0.00037 -3.10622 D29 -1.08379 -0.00000 0.00000 0.00025 0.00025 -1.08354 D30 -3.13989 0.00000 0.00000 -0.00006 -0.00006 -3.13995 D31 -1.02327 -0.00001 0.00000 -0.00055 -0.00055 -1.02382 D32 1.02062 0.00001 0.00000 0.00003 0.00003 1.02065 D33 1.01336 0.00000 0.00000 0.00006 0.00006 1.01343 D34 3.12999 -0.00001 0.00000 -0.00043 -0.00043 3.12956 D35 -1.10931 0.00002 0.00000 0.00015 0.00015 -1.10916 D36 -1.00932 -0.00000 0.00000 0.00006 0.00006 -1.00926 D37 1.10731 -0.00002 0.00000 -0.00043 -0.00043 1.10687 D38 -3.13200 0.00001 0.00000 0.00015 0.00015 -3.13185 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.259805 0.001800 NO RMS Displacement 0.061169 0.001200 NO Predicted change in Energy=-3.875943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.071385 -0.893079 0.168694 2 6 0 0.125944 -0.338728 1.242074 3 8 0 1.264923 -0.236233 1.984583 4 6 0 2.487589 0.023651 1.259271 5 6 0 6.186473 -0.019051 2.519506 6 6 0 5.005179 0.148484 1.558380 7 6 0 3.652771 -0.143277 2.222162 8 6 0 -1.061245 0.206411 2.000583 9 1 0 -1.984938 -0.053127 1.481729 10 1 0 -1.071942 -0.195554 3.018787 11 1 0 -0.979002 1.296123 2.084940 12 1 0 2.442549 1.048007 0.866011 13 1 0 2.561151 -0.665742 0.412243 14 1 0 3.640769 -1.168434 2.614993 15 1 0 3.505176 0.524231 3.081403 16 1 0 5.002818 1.172100 1.157730 17 1 0 5.139122 -0.517152 0.694346 18 1 0 7.138092 0.195876 2.020890 19 1 0 6.098252 0.658270 3.377572 20 1 0 6.237320 -1.042777 2.909434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209308 0.000000 3 O 2.270117 1.363487 0.000000 4 C 2.804959 2.389348 1.445175 0.000000 5 C 6.609429 6.201939 4.955297 3.907910 0.000000 6 C 5.230526 4.913691 3.784068 2.538367 1.532086 7 C 4.195862 3.665690 2.401438 1.520747 2.554113 8 C 2.418170 1.510606 2.367963 3.630037 7.269769 9 H 2.580319 2.143555 3.293628 4.478715 8.237118 10 H 3.149090 2.147590 2.555811 3.976709 7.277708 11 H 3.093205 2.145709 2.719078 3.783936 7.298121 12 H 3.142688 2.726008 2.070575 1.098175 4.229613 13 H 2.511958 2.593412 2.082531 1.094591 4.242845 14 H 4.335978 3.863589 2.628890 2.142166 2.794782 15 H 4.720546 3.942973 2.607691 2.146212 2.792891 16 H 5.437112 5.106233 4.079087 2.766879 2.162017 17 H 5.108775 5.046166 4.093048 2.764458 2.162466 18 H 7.386122 7.075491 5.889156 4.715602 1.095623 19 H 7.001908 6.420501 5.108976 4.234008 1.096733 20 H 6.749283 6.373750 5.121581 4.233295 1.096651 6 7 8 9 10 6 C 0.000000 7 C 1.534516 0.000000 8 C 6.082795 4.732159 0.000000 9 H 6.993444 5.686838 1.090769 0.000000 10 H 6.259597 4.791686 1.094728 1.793431 0.000000 11 H 6.115943 4.852218 1.096063 1.787805 1.762330 12 H 2.802782 2.173233 3.777845 4.603721 4.304944 13 H 2.819551 2.177248 4.050336 4.710204 4.496055 14 H 2.170787 1.097910 4.937271 5.846092 4.828996 15 H 2.170436 1.098019 4.703337 5.747491 4.633791 16 H 1.099235 2.164685 6.198050 7.101753 6.498979 17 H 1.098893 2.164080 6.377644 7.182445 6.639561 18 H 2.182998 3.507563 8.199369 9.142340 8.279715 19 H 2.182693 2.820963 7.304703 8.332963 7.229760 20 H 2.182343 2.821584 7.460264 8.403766 7.359012 11 12 13 14 15 11 H 0.000000 12 H 3.640654 0.000000 13 H 4.379442 1.776769 0.000000 14 H 5.262821 3.067129 2.504073 0.000000 15 H 4.657961 2.512265 3.071096 1.760977 0.000000 16 H 6.054525 2.579821 3.145656 3.075206 2.522535 17 H 6.530938 3.122610 2.597613 2.521530 3.074459 18 H 8.191573 4.909989 4.927324 3.800732 3.798761 19 H 7.222554 4.452415 4.801799 3.155566 2.613375 20 H 7.630567 4.790328 4.460083 2.616211 3.154315 16 17 18 19 20 16 H 0.000000 17 H 1.756950 0.000000 18 H 2.501491 2.502800 0.000000 19 H 2.528181 3.082409 1.770780 0.000000 20 H 3.081907 2.527635 1.770640 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8803984 0.6991253 0.6575742 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5087764718 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002820 -0.122125 0.024248 Rot= 0.999865 0.016419 -0.000666 -0.000581 Ang= 1.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.326960982 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002314322 0.008250863 -0.004309101 2 6 -0.002947034 -0.015762219 0.006191936 3 8 -0.000695510 0.014777885 -0.001352724 4 6 0.001213661 -0.007095780 -0.000521432 5 6 -0.000022055 -0.000005260 -0.000017951 6 6 0.000055485 0.000020075 0.000025134 7 6 0.000117888 -0.000090943 -0.000080067 8 6 0.000021631 0.000015340 0.000041533 9 1 0.000033546 -0.000005221 -0.000001471 10 1 -0.000003275 0.000003742 0.000008715 11 1 -0.000000296 0.000009287 0.000001071 12 1 -0.000041341 -0.000040030 0.000002761 13 1 -0.000042575 -0.000091454 0.000015656 14 1 0.000025457 0.000002810 -0.000001360 15 1 -0.000031283 0.000019440 -0.000016478 16 1 -0.000002556 0.000003583 0.000004285 17 1 -0.000001524 -0.000013921 0.000002088 18 1 0.000004567 0.000000702 0.000000669 19 1 -0.000001071 0.000006133 0.000002730 20 1 0.000001961 -0.000005032 0.000004007 ------------------------------------------------------------------- Cartesian Forces: Max 0.015762219 RMS 0.003317434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011345747 RMS 0.001507844 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-05 DEPred=-3.88D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 7.8476D-01 6.6415D-01 Trust test= 9.78D-01 RLast= 2.21D-01 DXMaxT set to 6.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00064 0.00234 0.00237 0.00250 Eigenvalues --- 0.03396 0.03468 0.04046 0.04177 0.04740 Eigenvalues --- 0.05389 0.05426 0.05512 0.06190 0.06279 Eigenvalues --- 0.06730 0.08242 0.08540 0.11359 0.11967 Eigenvalues --- 0.12448 0.13193 0.14304 0.15664 0.15874 Eigenvalues --- 0.16010 0.16188 0.16385 0.20115 0.21422 Eigenvalues --- 0.21903 0.23508 0.24894 0.27050 0.28000 Eigenvalues --- 0.28945 0.30567 0.33979 0.34272 0.34465 Eigenvalues --- 0.34654 0.34719 0.34811 0.34814 0.34816 Eigenvalues --- 0.34824 0.34856 0.34909 0.34955 0.35482 Eigenvalues --- 0.36935 0.44634 0.898491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27877672D-06 EMin= 5.27515801D-04 Quartic linear search produced a step of 0.02670. Iteration 1 RMS(Cart)= 0.00303878 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28526 -0.00006 -0.00002 -0.00006 -0.00008 2.28518 R2 2.57662 -0.00001 0.00010 0.00005 0.00015 2.57677 R3 2.85463 -0.00001 -0.00001 -0.00017 -0.00017 2.85446 R4 2.73099 0.00006 -0.00002 0.00007 0.00004 2.73103 R5 2.87380 0.00007 0.00000 0.00019 0.00020 2.87399 R6 2.07525 -0.00004 0.00003 -0.00013 -0.00010 2.07515 R7 2.06848 0.00004 -0.00001 0.00013 0.00012 2.06860 R8 2.89522 -0.00002 0.00000 -0.00006 -0.00006 2.89516 R9 2.07043 0.00000 -0.00000 0.00001 0.00001 2.07044 R10 2.07253 0.00001 -0.00000 0.00002 0.00002 2.07254 R11 2.07237 0.00001 -0.00000 0.00002 0.00002 2.07239 R12 2.89981 0.00002 -0.00000 0.00008 0.00008 2.89989 R13 2.07725 0.00000 0.00000 0.00001 0.00001 2.07726 R14 2.07661 0.00001 -0.00000 0.00002 0.00002 2.07663 R15 2.07475 -0.00000 -0.00000 -0.00002 -0.00003 2.07472 R16 2.07496 0.00000 -0.00000 0.00003 0.00003 2.07498 R17 2.06125 -0.00003 0.00000 -0.00006 -0.00006 2.06120 R18 2.06874 0.00001 0.00000 -0.00002 -0.00002 2.06872 R19 2.07126 0.00001 -0.00000 0.00005 0.00004 2.07130 A1 2.15976 -0.00058 -0.00002 -0.00080 -0.00082 2.15894 A2 2.18420 0.00082 0.00004 0.00081 0.00086 2.18505 A3 1.93471 0.00017 0.00002 -0.00002 0.00000 1.93471 A4 2.03413 0.00011 0.00010 0.00060 0.00070 2.03483 A5 1.88673 0.00026 0.00006 0.00116 0.00123 1.88796 A6 1.88890 -0.00010 -0.00009 -0.00028 -0.00036 1.88854 A7 1.90919 -0.00013 -0.00001 -0.00111 -0.00112 1.90807 A8 1.93966 0.00001 -0.00009 0.00048 0.00039 1.94004 A9 1.94910 -0.00007 -0.00001 -0.00055 -0.00056 1.94854 A10 1.88928 0.00004 0.00013 0.00027 0.00039 1.88967 A11 1.94201 0.00000 0.00000 -0.00000 -0.00000 1.94201 A12 1.94041 -0.00000 -0.00000 -0.00001 -0.00001 1.94040 A13 1.94001 0.00000 -0.00000 0.00003 0.00002 1.94004 A14 1.88050 -0.00000 0.00000 -0.00002 -0.00001 1.88049 A15 1.88039 -0.00000 0.00000 -0.00000 -0.00000 1.88038 A16 1.87765 0.00000 0.00000 0.00001 0.00001 1.87765 A17 1.96858 -0.00000 0.00000 -0.00007 -0.00006 1.96852 A18 1.90936 0.00000 -0.00000 0.00005 0.00004 1.90940 A19 1.91032 0.00000 -0.00000 -0.00004 -0.00004 1.91028 A20 1.91009 0.00000 -0.00000 0.00005 0.00005 1.91014 A21 1.90961 -0.00000 0.00000 -0.00009 -0.00008 1.90953 A22 1.85224 0.00000 -0.00000 0.00010 0.00010 1.85234 A23 1.96114 0.00007 0.00000 0.00025 0.00026 1.96139 A24 1.89723 0.00000 -0.00002 0.00020 0.00018 1.89741 A25 1.90261 -0.00006 0.00000 -0.00045 -0.00045 1.90216 A26 1.91978 -0.00004 0.00002 -0.00006 -0.00004 1.91974 A27 1.91918 -0.00000 -0.00001 -0.00006 -0.00006 1.91912 A28 1.86103 0.00002 0.00001 0.00010 0.00011 1.86114 A29 1.91857 -0.00003 0.00004 -0.00016 -0.00012 1.91845 A30 1.92005 0.00002 -0.00005 0.00015 0.00010 1.92015 A31 1.91607 0.00001 0.00001 -0.00013 -0.00012 1.91595 A32 1.92494 0.00001 -0.00001 0.00015 0.00014 1.92507 A33 1.91422 0.00001 0.00003 -0.00010 -0.00007 1.91415 A34 1.86942 -0.00000 -0.00002 0.00009 0.00007 1.86949 D1 0.69115 -0.01135 0.00000 0.00000 -0.00000 0.69115 D2 -2.54791 -0.00684 0.00044 0.00002 0.00046 -2.54744 D3 0.08934 0.00224 -0.00016 0.00242 0.00226 0.09160 D4 2.21236 0.00224 -0.00018 0.00260 0.00242 2.21479 D5 -2.01782 0.00225 -0.00023 0.00273 0.00250 -2.01532 D6 -2.95313 -0.00224 -0.00061 0.00251 0.00191 -2.95123 D7 -0.83011 -0.00224 -0.00063 0.00269 0.00206 -0.82804 D8 1.22290 -0.00224 -0.00068 0.00282 0.00214 1.22504 D9 -2.96941 0.00004 0.00326 0.00183 0.00509 -2.96432 D10 1.21128 -0.00006 0.00338 0.00075 0.00413 1.21541 D11 -0.84358 0.00002 0.00329 0.00121 0.00449 -0.83908 D12 -3.11497 -0.00003 0.00028 0.00087 0.00115 -3.11382 D13 1.03921 -0.00003 0.00027 0.00064 0.00091 1.04012 D14 -0.98296 -0.00002 0.00027 0.00065 0.00092 -0.98204 D15 -1.04450 0.00002 0.00016 0.00154 0.00169 -1.04281 D16 3.10969 0.00001 0.00015 0.00130 0.00145 3.11114 D17 1.08751 0.00002 0.00015 0.00132 0.00147 1.08898 D18 1.06717 0.00002 0.00025 0.00183 0.00208 1.06925 D19 -1.06183 0.00001 0.00024 0.00160 0.00184 -1.06000 D20 -3.08401 0.00002 0.00024 0.00161 0.00185 -3.08216 D21 -3.14067 -0.00000 0.00001 -0.00028 -0.00027 -3.14094 D22 -1.01045 -0.00000 0.00001 -0.00023 -0.00022 -1.01067 D23 1.01223 0.00000 0.00001 -0.00010 -0.00009 1.01213 D24 -1.04448 -0.00000 0.00001 -0.00031 -0.00030 -1.04478 D25 1.08574 -0.00000 0.00001 -0.00026 -0.00025 1.08549 D26 3.10841 0.00000 0.00001 -0.00013 -0.00012 3.10829 D27 1.04675 -0.00000 0.00001 -0.00029 -0.00028 1.04647 D28 -3.10622 -0.00000 0.00001 -0.00024 -0.00023 -3.10644 D29 -1.08354 0.00000 0.00001 -0.00011 -0.00010 -1.08365 D30 -3.13995 -0.00002 -0.00000 -0.00043 -0.00043 -3.14038 D31 -1.02382 0.00001 -0.00001 -0.00004 -0.00005 -1.02387 D32 1.02065 0.00001 0.00000 0.00002 0.00002 1.02067 D33 1.01343 -0.00002 0.00000 -0.00048 -0.00047 1.01295 D34 3.12956 0.00001 -0.00001 -0.00009 -0.00010 3.12946 D35 -1.10916 0.00001 0.00000 -0.00003 -0.00002 -1.10918 D36 -1.00926 -0.00002 0.00000 -0.00058 -0.00057 -1.00984 D37 1.10687 0.00001 -0.00001 -0.00019 -0.00020 1.10667 D38 -3.13185 0.00000 0.00000 -0.00013 -0.00013 -3.13197 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013467 0.001800 NO RMS Displacement 0.003039 0.001200 NO Predicted change in Energy=-6.854654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.073189 -0.897829 0.171452 2 6 0 0.125591 -0.339941 1.243060 3 8 0 1.264197 -0.233622 1.985745 4 6 0 2.487332 0.025723 1.260983 5 6 0 6.187250 -0.020179 2.518702 6 6 0 5.005514 0.149252 1.558501 7 6 0 3.653414 -0.143573 2.222533 8 6 0 -1.062466 0.206442 1.999128 9 1 0 -1.985651 -0.057618 1.481720 10 1 0 -1.072081 -0.190329 3.019370 11 1 0 -0.982466 1.296769 2.077814 12 1 0 2.442858 1.050330 0.868458 13 1 0 2.559400 -0.663555 0.413653 14 1 0 3.641543 -1.169451 2.613440 15 1 0 3.506427 0.522442 3.083055 16 1 0 5.003073 1.173576 1.159651 17 1 0 5.138882 -0.514974 0.693281 18 1 0 7.138666 0.195275 2.019918 19 1 0 6.099691 0.655811 3.377895 20 1 0 6.238020 -1.044548 2.906973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209268 0.000000 3 O 2.269655 1.363566 0.000000 4 C 2.805016 2.389948 1.445198 0.000000 5 C 6.607692 6.202679 4.956415 3.908114 0.000000 6 C 5.229543 4.914516 3.785047 2.538704 1.532055 7 C 4.194502 3.666533 2.402609 1.520851 2.554069 8 C 2.418579 1.510514 2.367951 3.630231 7.271842 9 H 2.581003 2.143363 3.293407 4.479201 8.238510 10 H 3.150053 2.147575 2.555083 3.975930 7.278564 11 H 3.092714 2.145559 2.719939 3.784476 7.302983 12 H 3.145866 2.728169 2.070291 1.098122 4.229629 13 H 2.508943 2.591538 2.081794 1.094654 4.243401 14 H 4.332463 3.863671 2.630884 2.142378 2.794714 15 H 4.720353 3.944533 2.608317 2.145980 2.792802 16 H 5.437924 5.107595 4.079440 2.767090 2.162023 17 H 5.106871 5.046383 4.094240 2.765024 2.162419 18 H 7.384624 7.076242 5.890204 4.715893 1.095627 19 H 7.000987 6.421754 5.109910 4.234085 1.096742 20 H 6.746091 6.373921 5.123005 4.233489 1.096661 6 7 8 9 10 6 C 0.000000 7 C 1.534556 0.000000 8 C 6.084226 4.734125 0.000000 9 H 6.994647 5.688167 1.090738 0.000000 10 H 6.259921 4.792435 1.094720 1.793485 0.000000 11 H 6.119018 4.856635 1.096086 1.787757 1.762390 12 H 2.802732 2.173562 3.778605 4.606011 4.303539 13 H 2.820427 2.176992 4.048276 4.708016 4.494592 14 H 2.170782 1.097895 4.939449 5.846561 4.831326 15 H 2.170437 1.098034 4.706329 5.750102 4.634095 16 H 1.099238 2.164759 6.199260 7.103649 6.498175 17 H 1.098903 2.164062 6.378275 7.182603 6.640191 18 H 2.182971 3.507543 8.201166 9.143674 8.280336 19 H 2.182664 2.821020 7.307491 8.335300 7.230409 20 H 2.182340 2.821419 7.462322 8.404412 7.360700 11 12 13 14 15 11 H 0.000000 12 H 3.640895 0.000000 13 H 4.376884 1.777029 0.000000 14 H 5.267883 3.067448 2.503203 0.000000 15 H 4.664788 2.512824 3.070693 1.761050 0.000000 16 H 6.056804 2.579667 3.146919 3.075230 2.522579 17 H 6.532246 3.122404 2.598845 2.521383 3.074436 18 H 8.195696 4.909948 4.928220 3.800607 3.798744 19 H 7.228969 4.452567 4.802200 3.155704 2.613377 20 H 7.635750 4.790335 4.460274 2.616000 3.154055 16 17 18 19 20 16 H 0.000000 17 H 1.757028 0.000000 18 H 2.501578 2.502710 0.000000 19 H 2.528094 3.082377 1.770781 0.000000 20 H 3.081932 2.527644 1.770647 1.769781 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8821680 0.6989294 0.6575041 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4916346967 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000114 -0.004091 0.000789 Rot= 1.000000 0.000578 -0.000015 -0.000009 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.326961622 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002093518 0.008216059 -0.004390625 2 6 -0.002559549 -0.015727629 0.006198513 3 8 -0.000656999 0.014842498 -0.001097215 4 6 0.001141221 -0.007323395 -0.000721115 5 6 -0.000012437 -0.000002459 0.000001568 6 6 0.000000263 -0.000000368 -0.000009010 7 6 -0.000032713 0.000006861 0.000004474 8 6 0.000000227 -0.000008074 0.000018894 9 1 -0.000000345 0.000000049 -0.000003287 10 1 -0.000002949 0.000003461 -0.000001867 11 1 0.000002933 -0.000004228 -0.000003347 12 1 0.000007255 -0.000008930 0.000004855 13 1 0.000008091 0.000004082 -0.000014605 14 1 0.000009095 0.000002218 -0.000000029 15 1 0.000004947 0.000002908 0.000009547 16 1 -0.000003718 -0.000004209 0.000003477 17 1 -0.000001374 0.000000242 -0.000001674 18 1 0.000001357 0.000000054 -0.000000071 19 1 -0.000000223 0.000000181 0.000000214 20 1 0.000001398 0.000000678 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.015727629 RMS 0.003318854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011311925 RMS 0.001502657 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.40D-07 DEPred=-6.85D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.10D-02 DXMaxT set to 6.64D-01 ITU= 0 1 0 Eigenvalues --- 0.00048 0.00065 0.00234 0.00237 0.00253 Eigenvalues --- 0.03401 0.03479 0.04139 0.04174 0.04740 Eigenvalues --- 0.05389 0.05427 0.05541 0.06218 0.06344 Eigenvalues --- 0.06744 0.08256 0.08544 0.11374 0.11976 Eigenvalues --- 0.12436 0.13182 0.14317 0.15671 0.15869 Eigenvalues --- 0.16009 0.16202 0.16424 0.20299 0.21823 Eigenvalues --- 0.21921 0.23723 0.24754 0.27348 0.28058 Eigenvalues --- 0.29232 0.31198 0.34008 0.34242 0.34466 Eigenvalues --- 0.34523 0.34715 0.34809 0.34813 0.34816 Eigenvalues --- 0.34828 0.34858 0.34899 0.34964 0.35511 Eigenvalues --- 0.36636 0.44887 0.898871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.94568745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73575 -0.73575 Iteration 1 RMS(Cart)= 0.00334933 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28518 0.00001 -0.00006 0.00007 0.00001 2.28520 R2 2.57677 -0.00002 0.00011 -0.00009 0.00002 2.57679 R3 2.85446 0.00000 -0.00013 0.00013 0.00000 2.85446 R4 2.73103 -0.00000 0.00003 -0.00005 -0.00002 2.73101 R5 2.87399 -0.00002 0.00014 -0.00018 -0.00003 2.87396 R6 2.07515 -0.00001 -0.00007 0.00007 -0.00000 2.07515 R7 2.06860 0.00001 0.00009 -0.00010 -0.00001 2.06859 R8 2.89516 -0.00001 -0.00004 0.00003 -0.00002 2.89515 R9 2.07044 0.00000 0.00001 0.00000 0.00001 2.07044 R10 2.07254 -0.00000 0.00001 -0.00001 -0.00000 2.07254 R11 2.07239 0.00000 0.00001 -0.00001 -0.00000 2.07239 R12 2.89989 -0.00001 0.00006 -0.00008 -0.00002 2.89987 R13 2.07726 -0.00001 0.00001 -0.00002 -0.00001 2.07725 R14 2.07663 0.00000 0.00001 -0.00001 0.00000 2.07663 R15 2.07472 -0.00000 -0.00002 0.00001 -0.00001 2.07471 R16 2.07498 0.00001 0.00002 0.00000 0.00002 2.07501 R17 2.06120 0.00000 -0.00004 0.00005 0.00001 2.06120 R18 2.06872 -0.00000 -0.00001 0.00000 -0.00001 2.06871 R19 2.07130 -0.00000 0.00003 -0.00004 -0.00001 2.07129 A1 2.15894 -0.00031 -0.00061 0.00064 0.00004 2.15898 A2 2.18505 0.00060 0.00063 -0.00061 0.00002 2.18507 A3 1.93471 0.00012 0.00000 -0.00008 -0.00007 1.93464 A4 2.03483 -0.00003 0.00051 -0.00040 0.00012 2.03495 A5 1.88796 -0.00003 0.00090 -0.00085 0.00006 1.88801 A6 1.88854 0.00001 -0.00027 0.00012 -0.00015 1.88839 A7 1.90807 0.00002 -0.00083 0.00087 0.00005 1.90812 A8 1.94004 0.00000 0.00028 -0.00043 -0.00015 1.93990 A9 1.94854 0.00001 -0.00041 0.00044 0.00003 1.94857 A10 1.88967 -0.00001 0.00029 -0.00013 0.00016 1.88983 A11 1.94201 -0.00000 -0.00000 0.00002 0.00001 1.94202 A12 1.94040 -0.00000 -0.00001 -0.00000 -0.00001 1.94039 A13 1.94004 0.00000 0.00002 -0.00001 0.00001 1.94005 A14 1.88049 0.00000 -0.00001 0.00001 -0.00000 1.88049 A15 1.88038 -0.00000 -0.00000 -0.00001 -0.00001 1.88037 A16 1.87765 -0.00000 0.00001 -0.00001 -0.00000 1.87765 A17 1.96852 -0.00001 -0.00005 0.00001 -0.00004 1.96848 A18 1.90940 0.00001 0.00003 -0.00001 0.00002 1.90943 A19 1.91028 0.00000 -0.00003 0.00005 0.00002 1.91030 A20 1.91014 0.00000 0.00004 -0.00006 -0.00003 1.91011 A21 1.90953 0.00000 -0.00006 0.00007 0.00001 1.90954 A22 1.85234 -0.00000 0.00007 -0.00006 0.00002 1.85235 A23 1.96139 -0.00002 0.00019 -0.00026 -0.00007 1.96132 A24 1.89741 0.00001 0.00013 -0.00010 0.00003 1.89744 A25 1.90216 0.00001 -0.00033 0.00044 0.00010 1.90226 A26 1.91974 -0.00000 -0.00003 -0.00003 -0.00006 1.91967 A27 1.91912 0.00000 -0.00005 0.00004 -0.00000 1.91912 A28 1.86114 -0.00000 0.00008 -0.00007 0.00001 1.86116 A29 1.91845 -0.00000 -0.00009 0.00008 -0.00001 1.91844 A30 1.92015 0.00001 0.00007 -0.00003 0.00004 1.92019 A31 1.91595 -0.00001 -0.00009 0.00004 -0.00005 1.91591 A32 1.92507 -0.00000 0.00010 -0.00009 0.00001 1.92509 A33 1.91415 0.00000 -0.00005 0.00005 -0.00000 1.91415 A34 1.86949 0.00000 0.00005 -0.00005 0.00000 1.86950 D1 0.69115 -0.01131 -0.00000 0.00000 -0.00000 0.69115 D2 -2.54744 -0.00686 0.00034 -0.00057 -0.00022 -2.54767 D3 0.09160 0.00223 0.00167 -0.00194 -0.00028 0.09133 D4 2.21479 0.00224 0.00178 -0.00202 -0.00024 2.21455 D5 -2.01532 0.00224 0.00184 -0.00207 -0.00024 -2.01556 D6 -2.95123 -0.00224 0.00140 -0.00146 -0.00005 -2.95128 D7 -0.82804 -0.00223 0.00152 -0.00154 -0.00002 -0.82806 D8 1.22504 -0.00223 0.00158 -0.00159 -0.00001 1.22502 D9 -2.96432 0.00000 0.00375 0.00263 0.00638 -2.95794 D10 1.21541 0.00001 0.00304 0.00357 0.00661 1.22202 D11 -0.83908 0.00000 0.00331 0.00318 0.00649 -0.83260 D12 -3.11382 0.00000 0.00085 -0.00052 0.00032 -3.11350 D13 1.04012 0.00001 0.00067 -0.00024 0.00043 1.04055 D14 -0.98204 0.00000 0.00068 -0.00034 0.00034 -0.98170 D15 -1.04281 -0.00000 0.00125 -0.00116 0.00009 -1.04272 D16 3.11114 0.00000 0.00107 -0.00087 0.00019 3.11133 D17 1.08898 -0.00000 0.00108 -0.00098 0.00010 1.08908 D18 1.06925 -0.00001 0.00153 -0.00132 0.00021 1.06945 D19 -1.06000 0.00000 0.00135 -0.00104 0.00031 -1.05968 D20 -3.08216 -0.00001 0.00136 -0.00114 0.00022 -3.08193 D21 -3.14094 0.00000 -0.00020 0.00019 -0.00000 -3.14094 D22 -1.01067 -0.00000 -0.00016 0.00011 -0.00005 -1.01071 D23 1.01213 0.00000 -0.00007 0.00006 -0.00000 1.01213 D24 -1.04478 0.00000 -0.00022 0.00022 -0.00000 -1.04478 D25 1.08549 -0.00000 -0.00018 0.00014 -0.00005 1.08545 D26 3.10829 0.00000 -0.00009 0.00009 -0.00000 3.10828 D27 1.04647 0.00000 -0.00020 0.00020 -0.00001 1.04647 D28 -3.10644 -0.00000 -0.00017 0.00011 -0.00005 -3.10650 D29 -1.08365 0.00000 -0.00008 0.00007 -0.00001 -1.08366 D30 -3.14038 0.00000 -0.00031 0.00063 0.00032 -3.14006 D31 -1.02387 0.00000 -0.00004 0.00030 0.00026 -1.02361 D32 1.02067 -0.00000 0.00002 0.00022 0.00024 1.02091 D33 1.01295 0.00000 -0.00035 0.00068 0.00034 1.01329 D34 3.12946 0.00000 -0.00007 0.00035 0.00028 3.12974 D35 -1.10918 -0.00000 -0.00002 0.00027 0.00025 -1.10893 D36 -1.00984 0.00000 -0.00042 0.00075 0.00032 -1.00951 D37 1.10667 0.00000 -0.00015 0.00042 0.00027 1.10694 D38 -3.13197 -0.00000 -0.00009 0.00034 0.00024 -3.13173 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012312 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-8.270406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.075443 -0.904344 0.175382 2 6 0 0.126150 -0.341510 1.244488 3 8 0 1.264132 -0.229505 1.987318 4 6 0 2.487218 0.029046 1.262212 5 6 0 6.187692 -0.022210 2.517794 6 6 0 5.005587 0.149855 1.558528 7 6 0 3.653595 -0.142451 2.222986 8 6 0 -1.063428 0.205609 1.997628 9 1 0 -1.985796 -0.062619 1.480900 10 1 0 -1.072730 -0.186746 3.019573 11 1 0 -0.985738 1.296427 2.071613 12 1 0 2.443713 1.054152 0.870888 13 1 0 2.558070 -0.659468 0.414165 14 1 0 3.641028 -1.168780 2.612670 15 1 0 3.507754 0.522687 3.084397 16 1 0 5.003978 1.174743 1.161148 17 1 0 5.137714 -0.513289 0.692286 18 1 0 7.139062 0.192911 2.018769 19 1 0 6.101358 0.652668 3.377985 20 1 0 6.237581 -1.047175 2.904602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209274 0.000000 3 O 2.269692 1.363577 0.000000 4 C 2.805187 2.390035 1.445187 0.000000 5 C 6.604895 6.202060 4.956392 3.908020 0.000000 6 C 5.227882 4.914160 3.785005 2.538618 1.532047 7 C 4.192414 3.666053 2.402634 1.520833 2.554020 8 C 2.418595 1.510515 2.367903 3.630303 7.273322 9 H 2.581005 2.143359 3.293378 4.479295 8.239095 10 H 3.150027 2.147601 2.555054 3.975941 7.279600 11 H 3.092764 2.145523 2.719833 3.784549 7.307255 12 H 3.150896 2.731034 2.070170 1.098122 4.229448 13 H 2.506077 2.589357 2.081815 1.094648 4.243289 14 H 4.327089 3.861433 2.631148 2.142382 2.794480 15 H 4.720122 3.945548 2.608298 2.146051 2.792851 16 H 5.439190 5.108734 4.079328 2.767113 2.162028 17 H 5.103597 5.044820 4.094176 2.764791 2.162427 18 H 7.382192 7.075736 5.890180 4.715812 1.095631 19 H 6.999472 6.422095 5.109886 4.234077 1.096742 20 H 6.740993 6.372089 5.123005 4.233310 1.096660 6 7 8 9 10 6 C 0.000000 7 C 1.534546 0.000000 8 C 6.085135 4.735212 0.000000 9 H 6.995042 5.688567 1.090741 0.000000 10 H 6.260502 4.793189 1.094715 1.793491 0.000000 11 H 6.121590 4.859701 1.096081 1.787753 1.762384 12 H 2.802464 2.173440 3.780160 4.608671 4.303725 13 H 2.820445 2.176997 4.046104 4.705409 4.493810 14 H 2.170722 1.097890 4.939547 5.845138 4.832130 15 H 2.170434 1.098047 4.709279 5.752641 4.635551 16 H 1.099232 2.164725 6.200994 7.105648 6.498751 17 H 1.098905 2.164064 6.377687 7.181184 6.640219 18 H 2.182977 3.507514 8.202527 9.144267 8.281260 19 H 2.182649 2.820954 7.310226 8.337423 7.231916 20 H 2.182339 2.821366 7.463028 8.403582 7.361671 11 12 13 14 15 11 H 0.000000 12 H 3.641645 0.000000 13 H 4.373927 1.777124 0.000000 14 H 5.270385 3.067376 2.503122 0.000000 15 H 4.670747 2.512819 3.070754 1.761065 0.000000 16 H 6.059740 2.579486 3.147185 3.075166 2.522449 17 H 6.532556 3.121924 2.598708 2.521430 3.074445 18 H 8.199568 4.909752 4.928162 3.800415 3.798777 19 H 7.235189 4.452537 4.802168 3.155408 2.613402 20 H 7.639547 4.790094 4.459976 2.615740 3.154163 16 17 18 19 20 16 H 0.000000 17 H 1.757034 0.000000 18 H 2.501618 2.502732 0.000000 19 H 2.528077 3.082376 1.770783 0.000000 20 H 3.081936 2.527663 1.770644 1.769778 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8839710 0.6989307 0.6576229 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4975668918 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000280 -0.005574 0.001109 Rot= 1.000000 0.000804 -0.000031 -0.000017 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.326961702 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002069498 0.008206624 -0.004417262 2 6 -0.002539069 -0.015714846 0.006275567 3 8 -0.000686996 0.014822901 -0.001196521 4 6 0.001164283 -0.007307993 -0.000662567 5 6 -0.000002907 0.000001095 -0.000001054 6 6 0.000004836 0.000001857 0.000000456 7 6 -0.000004504 -0.000003087 -0.000002590 8 6 -0.000004416 -0.000001933 0.000000083 9 1 -0.000000402 -0.000000043 -0.000000429 10 1 0.000000065 -0.000000200 -0.000001368 11 1 0.000000682 -0.000000282 -0.000000940 12 1 -0.000003103 -0.000002155 0.000001198 13 1 -0.000000154 -0.000002102 0.000002388 14 1 0.000001214 -0.000000250 0.000000835 15 1 0.000000979 -0.000000123 -0.000000361 16 1 0.000000453 -0.000000126 -0.000000322 17 1 -0.000001415 -0.000000354 0.000000142 18 1 0.000000330 0.000000372 0.000001212 19 1 0.000000465 0.000000625 0.000001082 20 1 0.000000163 0.000000020 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.015714846 RMS 0.003318517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011304980 RMS 0.001501708 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.00D-08 DEPred=-8.27D-08 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.13D-02 DXMaxT set to 6.64D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00049 0.00065 0.00234 0.00237 0.00256 Eigenvalues --- 0.03402 0.03482 0.03995 0.04170 0.04739 Eigenvalues --- 0.05389 0.05427 0.05567 0.06204 0.06354 Eigenvalues --- 0.06740 0.08236 0.08499 0.11376 0.11975 Eigenvalues --- 0.12452 0.13155 0.14317 0.15667 0.15869 Eigenvalues --- 0.16013 0.16200 0.16367 0.20311 0.21808 Eigenvalues --- 0.21936 0.24045 0.24931 0.27310 0.28051 Eigenvalues --- 0.29273 0.31158 0.34008 0.34286 0.34473 Eigenvalues --- 0.34534 0.34697 0.34801 0.34813 0.34815 Eigenvalues --- 0.34827 0.34858 0.34897 0.35004 0.35556 Eigenvalues --- 0.36629 0.45315 0.898901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.06344650D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99999 -0.05185 0.05187 Iteration 1 RMS(Cart)= 0.00019400 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28520 -0.00000 0.00000 -0.00001 -0.00000 2.28519 R2 2.57679 -0.00000 -0.00001 -0.00000 -0.00001 2.57678 R3 2.85446 0.00000 0.00001 0.00000 0.00001 2.85447 R4 2.73101 0.00001 -0.00000 0.00002 0.00002 2.73102 R5 2.87396 -0.00000 -0.00001 0.00000 -0.00001 2.87395 R6 2.07515 -0.00000 0.00001 -0.00001 -0.00001 2.07514 R7 2.06859 -0.00000 -0.00001 0.00001 0.00000 2.06859 R8 2.89515 -0.00000 0.00000 -0.00001 -0.00000 2.89514 R9 2.07044 -0.00000 -0.00000 0.00000 -0.00000 2.07044 R10 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R11 2.07239 0.00000 -0.00000 0.00000 0.00000 2.07239 R12 2.89987 0.00000 -0.00000 0.00001 0.00001 2.89988 R13 2.07725 -0.00000 -0.00000 -0.00000 -0.00000 2.07725 R14 2.07663 0.00000 -0.00000 0.00000 0.00000 2.07663 R15 2.07471 0.00000 0.00000 -0.00000 0.00000 2.07471 R16 2.07501 -0.00000 -0.00000 0.00000 -0.00000 2.07501 R17 2.06120 0.00000 0.00000 -0.00000 -0.00000 2.06120 R18 2.06871 -0.00000 0.00000 -0.00000 0.00000 2.06871 R19 2.07129 -0.00000 -0.00000 -0.00000 -0.00000 2.07129 A1 2.15898 -0.00031 0.00004 -0.00002 0.00003 2.15900 A2 2.18507 0.00059 -0.00004 0.00002 -0.00003 2.18504 A3 1.93464 0.00013 -0.00000 -0.00000 -0.00000 1.93464 A4 2.03495 0.00000 -0.00004 0.00004 0.00001 2.03495 A5 1.88801 0.00001 -0.00006 0.00008 0.00002 1.88803 A6 1.88839 -0.00000 0.00002 -0.00003 -0.00002 1.88837 A7 1.90812 -0.00000 0.00006 -0.00008 -0.00002 1.90810 A8 1.93990 0.00000 -0.00002 0.00005 0.00003 1.93992 A9 1.94857 -0.00000 0.00003 -0.00005 -0.00002 1.94856 A10 1.88983 0.00000 -0.00002 0.00003 0.00001 1.88984 A11 1.94202 0.00000 0.00000 0.00000 0.00000 1.94202 A12 1.94039 0.00000 0.00000 0.00001 0.00001 1.94040 A13 1.94005 -0.00000 -0.00000 0.00000 -0.00000 1.94005 A14 1.88049 -0.00000 0.00000 -0.00001 -0.00001 1.88048 A15 1.88037 -0.00000 0.00000 -0.00000 -0.00000 1.88037 A16 1.87765 -0.00000 -0.00000 -0.00000 -0.00000 1.87765 A17 1.96848 -0.00000 0.00000 -0.00001 -0.00001 1.96847 A18 1.90943 -0.00000 -0.00000 0.00001 0.00000 1.90943 A19 1.91030 0.00000 0.00000 0.00001 0.00001 1.91031 A20 1.91011 0.00000 -0.00000 0.00001 0.00000 1.91012 A21 1.90954 -0.00000 0.00000 -0.00002 -0.00001 1.90953 A22 1.85235 -0.00000 -0.00001 0.00001 0.00000 1.85236 A23 1.96132 0.00000 -0.00001 0.00001 -0.00000 1.96132 A24 1.89744 0.00000 -0.00001 0.00003 0.00002 1.89746 A25 1.90226 0.00000 0.00002 -0.00002 0.00001 1.90227 A26 1.91967 -0.00000 0.00000 -0.00001 -0.00001 1.91966 A27 1.91912 -0.00000 0.00000 -0.00002 -0.00001 1.91910 A28 1.86116 -0.00000 -0.00001 0.00001 0.00000 1.86116 A29 1.91844 0.00000 0.00001 -0.00001 -0.00000 1.91844 A30 1.92019 -0.00000 -0.00001 -0.00001 -0.00001 1.92018 A31 1.91591 -0.00000 0.00001 0.00000 0.00001 1.91592 A32 1.92509 -0.00000 -0.00001 -0.00000 -0.00001 1.92508 A33 1.91415 0.00000 0.00000 0.00001 0.00002 1.91417 A34 1.86950 0.00000 -0.00000 0.00000 -0.00000 1.86949 D1 0.69115 -0.01130 0.00000 0.00000 0.00000 0.69115 D2 -2.54767 -0.00685 -0.00002 -0.00002 -0.00004 -2.54771 D3 0.09133 0.00224 -0.00012 -0.00015 -0.00027 0.09106 D4 2.21455 0.00224 -0.00013 -0.00016 -0.00029 2.21426 D5 -2.01556 0.00224 -0.00013 -0.00016 -0.00029 -2.01585 D6 -2.95128 -0.00224 -0.00010 -0.00013 -0.00023 -2.95151 D7 -0.82806 -0.00224 -0.00011 -0.00014 -0.00025 -0.82831 D8 1.22502 -0.00224 -0.00011 -0.00014 -0.00025 1.22477 D9 -2.95794 0.00000 -0.00026 0.00003 -0.00023 -2.95817 D10 1.22202 -0.00000 -0.00021 -0.00005 -0.00026 1.22175 D11 -0.83260 -0.00000 -0.00023 -0.00002 -0.00026 -0.83285 D12 -3.11350 0.00000 -0.00006 0.00009 0.00003 -3.11347 D13 1.04055 0.00000 -0.00005 0.00008 0.00003 1.04059 D14 -0.98170 -0.00000 -0.00005 0.00007 0.00002 -0.98168 D15 -1.04272 -0.00000 -0.00009 0.00013 0.00004 -1.04268 D16 3.11133 -0.00000 -0.00008 0.00011 0.00004 3.11137 D17 1.08908 -0.00000 -0.00008 0.00010 0.00003 1.08910 D18 1.06945 0.00000 -0.00011 0.00016 0.00006 1.06951 D19 -1.05968 0.00000 -0.00010 0.00015 0.00006 -1.05963 D20 -3.08193 0.00000 -0.00010 0.00014 0.00004 -3.08189 D21 -3.14094 -0.00000 0.00001 0.00001 0.00002 -3.14092 D22 -1.01071 -0.00000 0.00001 0.00001 0.00002 -1.01069 D23 1.01213 0.00000 0.00000 0.00003 0.00004 1.01216 D24 -1.04478 -0.00000 0.00002 0.00001 0.00002 -1.04476 D25 1.08545 0.00000 0.00001 0.00001 0.00002 1.08547 D26 3.10828 0.00000 0.00001 0.00003 0.00004 3.10832 D27 1.04647 -0.00000 0.00001 0.00001 0.00002 1.04649 D28 -3.10650 0.00000 0.00001 0.00001 0.00003 -3.10647 D29 -1.08366 0.00000 0.00001 0.00003 0.00004 -1.08362 D30 -3.14006 -0.00000 0.00002 -0.00005 -0.00003 -3.14009 D31 -1.02361 0.00000 0.00000 -0.00002 -0.00002 -1.02362 D32 1.02091 -0.00000 -0.00000 -0.00003 -0.00003 1.02088 D33 1.01329 -0.00000 0.00002 -0.00006 -0.00003 1.01325 D34 3.12974 0.00000 0.00001 -0.00002 -0.00002 3.12972 D35 -1.10893 -0.00000 0.00000 -0.00003 -0.00003 -1.10896 D36 -1.00951 -0.00000 0.00003 -0.00006 -0.00003 -1.00954 D37 1.10694 0.00000 0.00001 -0.00003 -0.00002 1.10692 D38 -3.13173 -0.00000 0.00001 -0.00003 -0.00003 -3.13175 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.093001D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5105 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4452 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0981 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0946 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0947 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.7002 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1953 -DE/DX = 0.0006 ! ! A3 A(3,2,8) 110.8467 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.5939 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1753 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.1966 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3269 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.1479 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6451 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.2791 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2695 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1762 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1564 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.744 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7375 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5814 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7858 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4021 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4522 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4414 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4088 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1321 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3754 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7153 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9915 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.989 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9572 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6364 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.9187 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.0188 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7735 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2994 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.6728 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.1142 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 39.5999 -DE/DX = -0.0113 ! ! D2 D(8,2,3,4) -145.9706 -DE/DX = -0.0068 ! ! D3 D(1,2,8,9) 5.2326 -DE/DX = 0.0022 ! ! D4 D(1,2,8,10) 126.8842 -DE/DX = 0.0022 ! ! D5 D(1,2,8,11) -115.4828 -DE/DX = 0.0022 ! ! D6 D(3,2,8,9) -169.096 -DE/DX = -0.0022 ! ! D7 D(3,2,8,10) -47.4443 -DE/DX = -0.0022 ! ! D8 D(3,2,8,11) 70.1886 -DE/DX = -0.0022 ! ! D9 D(2,3,4,7) -169.4774 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 70.0164 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -47.7044 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.3904 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.6193 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.2472 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7436 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.2661 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3997 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.2751 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.7152 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.5817 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9625 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9096 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9905 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8614 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1914 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0916 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9581 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9891 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0889 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9123 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6484 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4938 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.057 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3209 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5369 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8408 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.423 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01376790 RMS(Int)= 0.00404485 Iteration 2 RMS(Cart)= 0.00016193 RMS(Int)= 0.00404329 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00404329 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404329 Iteration 1 RMS(Cart)= 0.00518395 RMS(Int)= 0.00152152 Iteration 2 RMS(Cart)= 0.00195078 RMS(Int)= 0.00169048 Iteration 3 RMS(Cart)= 0.00073352 RMS(Int)= 0.00182841 Iteration 4 RMS(Cart)= 0.00027574 RMS(Int)= 0.00188820 Iteration 5 RMS(Cart)= 0.00010364 RMS(Int)= 0.00191166 Iteration 6 RMS(Cart)= 0.00003896 RMS(Int)= 0.00192061 Iteration 7 RMS(Cart)= 0.00001464 RMS(Int)= 0.00192400 Iteration 8 RMS(Cart)= 0.00000550 RMS(Int)= 0.00192527 Iteration 9 RMS(Cart)= 0.00000207 RMS(Int)= 0.00192575 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00192593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.060081 -0.957566 0.198490 2 6 0 0.125848 -0.357540 1.246401 3 8 0 1.264258 -0.250037 1.989230 4 6 0 2.484688 0.026896 1.266408 5 6 0 6.187244 -0.020473 2.515949 6 6 0 5.002702 0.158722 1.561008 7 6 0 3.653508 -0.151890 2.222869 8 6 0 -1.055983 0.219473 1.989420 9 1 0 -1.982642 -0.053724 1.483068 10 1 0 -1.064903 -0.146329 3.021196 11 1 0 -0.968336 1.311120 2.034966 12 1 0 2.434320 1.057488 0.890608 13 1 0 2.558498 -0.648355 0.408000 14 1 0 3.647828 -1.184042 2.597053 15 1 0 3.504875 0.499287 3.094421 16 1 0 4.994209 1.189454 1.179104 17 1 0 5.137614 -0.490491 0.684690 18 1 0 7.136543 0.208019 2.018916 19 1 0 6.098019 0.640823 3.386346 20 1 0 6.244012 -1.050833 2.887191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209328 0.000000 3 O 2.270989 1.363572 0.000000 4 C 2.826363 2.390045 1.445204 0.000000 5 C 6.617468 6.202087 4.956402 3.908007 0.000000 6 C 5.247099 4.914184 3.785026 2.538614 1.532046 7 C 4.202373 3.666083 2.402652 1.520830 2.554013 8 C 2.416288 1.510544 2.367268 3.618864 7.266301 9 H 2.576779 2.143373 3.291975 4.473307 8.234985 10 H 3.145054 2.147649 2.549647 3.963444 7.270815 11 H 3.094709 2.145577 2.724661 3.763414 7.294300 12 H 3.190060 2.730922 2.070178 1.098126 4.229440 13 H 2.526181 2.589454 2.081827 1.094658 4.243287 14 H 4.321611 3.861567 2.631201 2.142401 2.794478 15 H 4.730268 3.945522 2.608313 2.146058 2.792827 16 H 5.469636 5.108684 4.079335 2.767103 2.162038 17 H 5.122098 5.044898 4.094207 2.764797 2.162441 18 H 7.399246 7.075766 5.890197 4.715806 1.095636 19 H 7.012415 6.422065 5.109874 4.234053 1.096751 20 H 6.743798 6.372187 5.123041 4.233315 1.096670 6 7 8 9 10 6 C 0.000000 7 C 1.534556 0.000000 8 C 6.074116 4.729875 0.000000 9 H 6.989008 5.685344 1.090746 0.000000 10 H 6.248282 4.785474 1.094739 1.793505 0.000000 11 H 6.099668 4.851510 1.096107 1.787794 1.762423 12 H 2.802463 2.173461 3.753914 4.592968 4.270029 13 H 2.820449 2.176988 4.039614 4.704392 4.495538 14 H 2.170735 1.097900 4.946201 5.849852 4.844231 15 H 2.170443 1.098055 4.701143 5.745878 4.615740 16 H 1.099241 2.164746 6.180800 7.093260 6.472284 17 H 1.098914 2.164074 6.369224 7.178177 6.636937 18 H 2.182977 3.507515 8.192586 9.138663 8.270057 19 H 2.182659 2.820940 7.301279 8.330783 7.215289 20 H 2.182346 2.821370 7.463885 8.404976 7.365889 11 12 13 14 15 11 H 0.000000 12 H 3.598882 0.000000 13 H 4.350301 1.777141 0.000000 14 H 5.277380 3.067411 2.503109 0.000000 15 H 4.668097 2.512860 3.070760 1.761080 0.000000 16 H 6.024886 2.579472 3.147194 3.075192 2.522476 17 H 6.507817 3.121929 2.598715 2.521430 3.074459 18 H 8.179618 4.909742 4.928176 3.800422 3.798757 19 H 7.225573 4.452528 4.802160 3.155401 2.613360 20 H 7.636954 4.790105 4.459976 2.615740 3.154154 16 17 18 19 20 16 H 0.000000 17 H 1.757050 0.000000 18 H 2.501617 2.502757 0.000000 19 H 2.528104 3.082401 1.770795 0.000000 20 H 3.081955 2.527669 1.770656 1.769793 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8665330 0.6980655 0.6578749 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4183535722 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004986 -0.054275 0.004855 Rot= 0.999984 0.005596 -0.000291 -0.000414 Ang= 0.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325778588 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003277278 0.009122864 -0.004994803 2 6 -0.005004699 -0.018263435 0.007886696 3 8 0.000459785 0.015611296 -0.001734155 4 6 0.001151560 -0.007383347 -0.000569096 5 6 0.000006196 -0.000002524 0.000003073 6 6 0.000017251 0.000008152 0.000003067 7 6 0.000122306 -0.000024201 -0.000115670 8 6 -0.000085197 0.000835276 -0.000477907 9 1 -0.000041191 0.000080757 -0.000013962 10 1 0.000156658 -0.000056151 -0.000077110 11 1 -0.000139734 0.000098485 0.000148031 12 1 0.000114836 0.000110209 0.000063537 13 1 0.000046145 -0.000167272 -0.000056495 14 1 -0.000039415 0.000018230 -0.000032619 15 1 -0.000044448 0.000005850 -0.000038525 16 1 0.000005589 0.000001183 0.000003508 17 1 0.000002975 -0.000001054 0.000008300 18 1 -0.000003706 -0.000000742 0.000003766 19 1 0.000000047 -0.000002880 -0.000005289 20 1 -0.000002235 0.000009303 -0.000004347 ------------------------------------------------------------------- Cartesian Forces: Max 0.018263435 RMS 0.003750413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012168356 RMS 0.001631863 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.00065 0.00234 0.00237 0.00256 Eigenvalues --- 0.03402 0.03482 0.03998 0.04170 0.04739 Eigenvalues --- 0.05389 0.05427 0.05567 0.06204 0.06354 Eigenvalues --- 0.06739 0.08235 0.08499 0.11376 0.11975 Eigenvalues --- 0.12452 0.13155 0.14315 0.15666 0.15868 Eigenvalues --- 0.16013 0.16200 0.16367 0.20311 0.21803 Eigenvalues --- 0.21928 0.24040 0.24922 0.27309 0.28051 Eigenvalues --- 0.29273 0.31158 0.34007 0.34283 0.34473 Eigenvalues --- 0.34530 0.34693 0.34801 0.34813 0.34815 Eigenvalues --- 0.34827 0.34858 0.34897 0.35004 0.35544 Eigenvalues --- 0.36622 0.45312 0.898901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.77208667D-05 EMin= 4.94974544D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04408619 RMS(Int)= 0.00093804 Iteration 2 RMS(Cart)= 0.00140510 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28530 -0.00038 0.00000 -0.00084 -0.00084 2.28446 R2 2.57678 0.00083 0.00000 0.00350 0.00350 2.58028 R3 2.85452 0.00025 0.00000 -0.00023 -0.00023 2.85428 R4 2.73104 0.00011 0.00000 -0.00052 -0.00052 2.73052 R5 2.87395 -0.00006 0.00000 0.00015 0.00015 2.87411 R6 2.07516 0.00008 0.00000 0.00055 0.00055 2.07571 R7 2.06860 0.00015 0.00000 -0.00000 -0.00000 2.06860 R8 2.89515 -0.00000 0.00000 -0.00001 -0.00001 2.89514 R9 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R10 2.07256 -0.00001 0.00000 -0.00000 -0.00000 2.07256 R11 2.07241 -0.00001 0.00000 -0.00004 -0.00004 2.07237 R12 2.89989 0.00002 0.00000 0.00001 0.00001 2.89990 R13 2.07726 -0.00000 0.00000 0.00000 0.00000 2.07727 R14 2.07665 -0.00001 0.00000 -0.00000 -0.00000 2.07664 R15 2.07473 -0.00003 0.00000 -0.00015 -0.00015 2.07458 R16 2.07502 -0.00002 0.00000 0.00002 0.00002 2.07504 R17 2.06121 0.00002 0.00000 0.00001 0.00001 2.06122 R18 2.06876 -0.00005 0.00000 0.00019 0.00019 2.06895 R19 2.07134 0.00009 0.00000 -0.00007 -0.00007 2.07127 A1 2.16105 -0.00152 0.00000 -0.00240 -0.00245 2.15860 A2 2.18122 0.00134 0.00000 0.00275 0.00270 2.18392 A3 1.93383 0.00084 0.00000 0.00171 0.00166 1.93549 A4 2.03495 0.00018 0.00000 0.00296 0.00296 2.03791 A5 1.88802 0.00016 0.00000 0.00301 0.00301 1.89103 A6 1.88837 0.00003 0.00000 -0.00233 -0.00233 1.88604 A7 1.90810 -0.00005 0.00000 -0.00144 -0.00144 1.90666 A8 1.93992 -0.00014 0.00000 -0.00198 -0.00198 1.93794 A9 1.94856 -0.00012 0.00000 -0.00129 -0.00129 1.94727 A10 1.88984 0.00011 0.00000 0.00393 0.00393 1.89377 A11 1.94202 0.00000 0.00000 0.00006 0.00006 1.94208 A12 1.94040 -0.00000 0.00000 -0.00001 -0.00001 1.94039 A13 1.94005 -0.00000 0.00000 -0.00006 -0.00006 1.93999 A14 1.88049 -0.00000 0.00000 -0.00001 -0.00001 1.88048 A15 1.88037 0.00000 0.00000 -0.00001 -0.00001 1.88036 A16 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A17 1.96847 0.00000 0.00000 -0.00015 -0.00015 1.96832 A18 1.90943 -0.00000 0.00000 0.00001 0.00001 1.90945 A19 1.91031 -0.00000 0.00000 0.00005 0.00005 1.91036 A20 1.91012 0.00000 0.00000 0.00006 0.00006 1.91018 A21 1.90954 0.00000 0.00000 -0.00012 -0.00012 1.90941 A22 1.85236 0.00000 0.00000 0.00017 0.00017 1.85252 A23 1.96131 0.00009 0.00000 0.00032 0.00032 1.96163 A24 1.89746 -0.00005 0.00000 -0.00024 -0.00024 1.89722 A25 1.90227 -0.00006 0.00000 -0.00048 -0.00048 1.90178 A26 1.91967 -0.00000 0.00000 0.00037 0.00037 1.92003 A27 1.91911 -0.00000 0.00000 -0.00033 -0.00033 1.91878 A28 1.86116 0.00002 0.00000 0.00037 0.00037 1.86152 A29 1.91842 0.00009 0.00000 0.00120 0.00120 1.91962 A30 1.92019 -0.00033 0.00000 -0.00193 -0.00193 1.91826 A31 1.91592 0.00033 0.00000 0.00060 0.00060 1.91652 A32 1.92507 0.00009 0.00000 -0.00046 -0.00046 1.92461 A33 1.91418 -0.00013 0.00000 0.00138 0.00138 1.91556 A34 1.86949 -0.00004 0.00000 -0.00083 -0.00083 1.86867 D1 0.75398 -0.01217 0.00000 0.00000 0.00000 0.75398 D2 -2.50978 -0.00641 0.00000 0.01795 0.01792 -2.49186 D3 0.07864 0.00282 0.00000 -0.00862 -0.00861 0.07003 D4 2.20183 0.00277 0.00000 -0.00967 -0.00966 2.19217 D5 -2.02827 0.00271 0.00000 -0.01147 -0.01146 -2.03973 D6 -2.93908 -0.00278 0.00000 -0.02639 -0.02640 -2.96548 D7 -0.81589 -0.00283 0.00000 -0.02744 -0.02745 -0.84334 D8 1.23720 -0.00288 0.00000 -0.02924 -0.02925 1.20794 D9 -2.95817 0.00006 0.00000 0.08713 0.08713 -2.87104 D10 1.22175 0.00012 0.00000 0.08912 0.08912 1.31087 D11 -0.83286 -0.00001 0.00000 0.08654 0.08654 -0.74632 D12 -3.11347 -0.00002 0.00000 0.00837 0.00837 -3.10510 D13 1.04059 -0.00004 0.00000 0.00786 0.00786 1.04845 D14 -0.98168 -0.00001 0.00000 0.00782 0.00782 -0.97386 D15 -1.04268 0.00004 0.00000 0.00623 0.00623 -1.03646 D16 3.11137 0.00002 0.00000 0.00572 0.00572 3.11709 D17 1.08910 0.00005 0.00000 0.00568 0.00568 1.09478 D18 1.06951 0.00000 0.00000 0.00898 0.00898 1.07849 D19 -1.05962 -0.00002 0.00000 0.00848 0.00848 -1.05115 D20 -3.08189 0.00001 0.00000 0.00844 0.00844 -3.07346 D21 -3.14092 -0.00000 0.00000 0.00013 0.00013 -3.14079 D22 -1.01069 0.00000 0.00000 0.00012 0.00012 -1.01057 D23 1.01216 -0.00000 0.00000 0.00035 0.00035 1.01251 D24 -1.04476 -0.00000 0.00000 0.00015 0.00015 -1.04460 D25 1.08547 0.00000 0.00000 0.00014 0.00014 1.08561 D26 3.10832 0.00000 0.00000 0.00038 0.00038 3.10870 D27 1.04649 -0.00000 0.00000 0.00014 0.00014 1.04663 D28 -3.10647 0.00000 0.00000 0.00013 0.00013 -3.10634 D29 -1.08362 -0.00000 0.00000 0.00036 0.00036 -1.08326 D30 -3.14009 -0.00000 0.00000 -0.00053 -0.00053 -3.14062 D31 -1.02363 -0.00001 0.00000 -0.00036 -0.00036 -1.02399 D32 1.02089 0.00002 0.00000 0.00011 0.00011 1.02099 D33 1.01325 -0.00000 0.00000 -0.00049 -0.00049 1.01277 D34 3.12972 -0.00001 0.00000 -0.00032 -0.00032 3.12940 D35 -1.10895 0.00002 0.00000 0.00015 0.00015 -1.10881 D36 -1.00955 -0.00001 0.00000 -0.00065 -0.00065 -1.01020 D37 1.10692 -0.00002 0.00000 -0.00049 -0.00049 1.10643 D38 -3.13175 0.00001 0.00000 -0.00002 -0.00002 -3.13177 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.178396 0.001800 NO RMS Displacement 0.044167 0.001200 NO Predicted change in Energy=-3.513005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.092484 -1.051969 0.263834 2 6 0 0.131042 -0.389943 1.274595 3 8 0 1.262534 -0.205635 2.016311 4 6 0 2.480953 0.064815 1.288209 5 6 0 6.194701 -0.041165 2.500929 6 6 0 5.003059 0.168591 1.561176 7 6 0 3.657461 -0.144952 2.228954 8 6 0 -1.069153 0.215481 1.963340 9 1 0 -1.984436 -0.090952 1.455317 10 1 0 -1.094401 -0.097630 3.012149 11 1 0 -0.989496 1.308626 1.955807 12 1 0 2.441377 1.103037 0.931767 13 1 0 2.537000 -0.598866 0.419498 14 1 0 3.645901 -1.184848 2.580651 15 1 0 3.522794 0.488695 3.115577 16 1 0 4.999930 1.207377 1.201662 17 1 0 5.124189 -0.462787 0.669942 18 1 0 7.141367 0.190134 2.000186 19 1 0 6.119060 0.601772 3.386236 20 1 0 6.246021 -1.079780 2.849192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208885 0.000000 3 O 2.270787 1.365425 0.000000 4 C 2.828663 2.393548 1.444930 0.000000 5 C 6.577490 6.196249 4.958647 3.908177 0.000000 6 C 5.223659 4.912294 3.786650 2.538956 1.532040 7 C 4.170544 3.661482 2.405114 1.520912 2.553885 8 C 2.417467 1.510422 2.370002 3.616871 7.288240 9 H 2.580073 2.144132 3.297072 4.471229 8.245851 10 H 3.142084 2.146218 2.560957 3.972595 7.307225 11 H 3.099332 2.145878 2.714459 3.746568 7.330197 12 H 3.256914 2.772033 2.068461 1.098418 4.225980 13 H 2.491023 2.561928 2.080555 1.094656 4.245251 14 H 4.244063 3.833000 2.637760 2.142234 2.794771 15 H 4.719439 3.957928 2.607538 2.145782 2.792424 16 H 5.483356 5.124726 4.077792 2.767342 2.162043 17 H 5.082334 5.030152 4.097709 2.765378 2.162469 18 H 7.365086 7.071607 5.892162 4.716150 1.095636 19 H 6.985977 6.426421 5.110229 4.233894 1.096749 20 H 6.674644 6.352023 5.127666 4.233498 1.096650 6 7 8 9 10 6 C 0.000000 7 C 1.534559 0.000000 8 C 6.085695 4.747772 0.000000 9 H 6.993115 5.694948 1.090749 0.000000 10 H 6.273374 4.816204 1.094841 1.793302 0.000000 11 H 6.112784 4.876649 1.096070 1.788635 1.761937 12 H 2.798491 2.172332 3.765066 4.613842 4.274497 13 H 2.823803 2.176143 4.006364 4.666292 4.490006 14 H 2.170945 1.097819 4.957189 5.844971 4.882489 15 H 2.170210 1.098064 4.742180 5.781179 4.655423 16 H 1.099243 2.164797 6.196594 7.108542 6.490129 17 H 1.098912 2.163984 6.363207 7.161538 6.655083 18 H 2.183015 3.507452 8.210641 9.146374 8.302695 19 H 2.182647 2.820704 7.337864 8.359124 7.256936 20 H 2.182286 2.821213 7.481591 8.406015 7.407629 11 12 13 14 15 11 H 0.000000 12 H 3.586338 0.000000 13 H 4.293594 1.779898 0.000000 14 H 5.300448 3.066612 2.498723 0.000000 15 H 4.730551 2.513145 3.069759 1.761263 0.000000 16 H 6.037566 2.574863 3.152827 3.075344 2.522202 17 H 6.493727 3.117344 2.602842 2.521411 3.074234 18 H 8.207553 4.905589 4.931662 3.800762 3.798329 19 H 7.285419 4.449834 4.803563 3.155549 2.612784 20 H 7.671723 4.787120 4.459992 2.616061 3.153893 16 17 18 19 20 16 H 0.000000 17 H 1.757160 0.000000 18 H 2.501635 2.502970 0.000000 19 H 2.528156 3.082419 1.770788 0.000000 20 H 3.081913 2.527513 1.770632 1.769789 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8813756 0.6977331 0.6595201 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4276472068 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002078 -0.091846 0.021357 Rot= 0.999923 0.012363 -0.000651 -0.000435 Ang= 1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.325810906 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002308747 0.007838307 -0.005242356 2 6 -0.002686331 -0.015141424 0.007743820 3 8 -0.001112425 0.014719405 -0.002202926 4 6 0.001318836 -0.007360609 -0.000256928 5 6 0.000019407 -0.000002692 -0.000015790 6 6 -0.000021271 -0.000017036 0.000028932 7 6 0.000095481 -0.000002661 -0.000022747 8 6 0.000068205 0.000024186 0.000012941 9 1 0.000000419 -0.000013563 0.000008887 10 1 -0.000018837 -0.000004054 0.000010296 11 1 -0.000010829 -0.000005577 -0.000008393 12 1 0.000008743 -0.000039557 -0.000023789 13 1 0.000044520 -0.000009504 -0.000023422 14 1 -0.000018651 0.000004491 -0.000000156 15 1 -0.000014497 -0.000000170 0.000001946 16 1 -0.000000269 0.000004307 -0.000002633 17 1 0.000019597 0.000005277 -0.000007322 18 1 0.000003043 -0.000000334 0.000000175 19 1 -0.000002996 -0.000001237 -0.000002455 20 1 -0.000000894 0.000002444 0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.015141424 RMS 0.003340301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011496991 RMS 0.001527277 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-05 DEPred=-3.51D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.1170D+00 4.8888D-01 Trust test= 9.20D-01 RLast= 1.63D-01 DXMaxT set to 6.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00066 0.00234 0.00237 0.00256 Eigenvalues --- 0.03403 0.03482 0.03928 0.04173 0.04738 Eigenvalues --- 0.05389 0.05427 0.05567 0.06192 0.06340 Eigenvalues --- 0.06735 0.08236 0.08501 0.11354 0.11983 Eigenvalues --- 0.12448 0.13180 0.14317 0.15665 0.15871 Eigenvalues --- 0.16013 0.16201 0.16340 0.20310 0.21795 Eigenvalues --- 0.21918 0.24056 0.24819 0.27159 0.28056 Eigenvalues --- 0.29250 0.31166 0.34009 0.34235 0.34416 Eigenvalues --- 0.34505 0.34673 0.34799 0.34813 0.34814 Eigenvalues --- 0.34825 0.34852 0.34900 0.35001 0.35457 Eigenvalues --- 0.36427 0.45437 0.898741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.28048427D-06 EMin= 5.51023213D-04 Quartic linear search produced a step of -0.04778. Iteration 1 RMS(Cart)= 0.00916478 RMS(Int)= 0.00004525 Iteration 2 RMS(Cart)= 0.00007657 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28446 0.00002 0.00004 0.00002 0.00006 2.28453 R2 2.58028 -0.00011 -0.00017 -0.00009 -0.00026 2.58002 R3 2.85428 -0.00002 0.00001 -0.00018 -0.00017 2.85411 R4 2.73052 -0.00000 0.00002 0.00003 0.00006 2.73058 R5 2.87411 0.00005 -0.00001 0.00010 0.00010 2.87420 R6 2.07571 -0.00003 -0.00003 -0.00013 -0.00016 2.07555 R7 2.06860 0.00003 0.00000 0.00018 0.00018 2.06878 R8 2.89514 0.00000 0.00000 0.00006 0.00006 2.89520 R9 2.07045 0.00000 0.00000 0.00001 0.00001 2.07046 R10 2.07256 -0.00000 0.00000 -0.00002 -0.00002 2.07254 R11 2.07237 -0.00000 0.00000 -0.00001 -0.00001 2.07236 R12 2.89990 0.00001 -0.00000 0.00005 0.00005 2.89994 R13 2.07727 0.00000 -0.00000 0.00001 0.00001 2.07728 R14 2.07664 0.00001 0.00000 0.00000 0.00000 2.07665 R15 2.07458 -0.00000 0.00001 -0.00001 0.00000 2.07458 R16 2.07504 0.00000 -0.00000 -0.00000 -0.00000 2.07504 R17 2.06122 -0.00000 -0.00000 0.00003 0.00003 2.06124 R18 2.06895 0.00001 -0.00001 -0.00005 -0.00006 2.06889 R19 2.07127 -0.00001 0.00000 0.00006 0.00006 2.07133 A1 2.15860 -0.00056 0.00012 -0.00099 -0.00087 2.15773 A2 2.18392 0.00080 -0.00013 0.00071 0.00059 2.18451 A3 1.93549 0.00021 -0.00008 0.00046 0.00038 1.93587 A4 2.03791 -0.00000 -0.00014 -0.00054 -0.00069 2.03722 A5 1.89103 0.00007 -0.00014 -0.00009 -0.00023 1.89080 A6 1.88604 -0.00002 0.00011 0.00068 0.00079 1.88684 A7 1.90666 0.00000 0.00007 0.00039 0.00046 1.90712 A8 1.93794 -0.00000 0.00009 0.00025 0.00035 1.93829 A9 1.94727 -0.00006 0.00006 -0.00048 -0.00041 1.94685 A10 1.89377 -0.00000 -0.00019 -0.00071 -0.00090 1.89287 A11 1.94208 0.00000 -0.00000 0.00003 0.00003 1.94211 A12 1.94039 -0.00001 0.00000 -0.00006 -0.00006 1.94033 A13 1.93999 0.00000 0.00000 -0.00001 -0.00001 1.93998 A14 1.88048 0.00000 0.00000 0.00002 0.00002 1.88050 A15 1.88036 -0.00000 0.00000 0.00002 0.00002 1.88038 A16 1.87767 0.00000 -0.00000 -0.00001 -0.00001 1.87766 A17 1.96832 0.00003 0.00001 0.00016 0.00017 1.96849 A18 1.90945 -0.00001 -0.00000 -0.00006 -0.00007 1.90938 A19 1.91036 -0.00002 -0.00000 -0.00017 -0.00017 1.91019 A20 1.91018 -0.00001 -0.00000 -0.00001 -0.00001 1.91017 A21 1.90941 0.00001 0.00001 0.00017 0.00017 1.90959 A22 1.85252 0.00000 -0.00001 -0.00010 -0.00011 1.85241 A23 1.96163 0.00001 -0.00002 0.00009 0.00008 1.96171 A24 1.89722 -0.00002 0.00001 -0.00024 -0.00023 1.89699 A25 1.90178 -0.00001 0.00002 -0.00011 -0.00009 1.90170 A26 1.92003 0.00001 -0.00002 0.00010 0.00009 1.92012 A27 1.91878 0.00001 0.00002 0.00021 0.00022 1.91900 A28 1.86152 -0.00000 -0.00002 -0.00007 -0.00009 1.86144 A29 1.91962 -0.00001 -0.00006 0.00008 0.00002 1.91964 A30 1.91826 0.00002 0.00009 0.00031 0.00040 1.91866 A31 1.91652 0.00001 -0.00003 -0.00026 -0.00029 1.91623 A32 1.92461 -0.00002 0.00002 0.00014 0.00016 1.92477 A33 1.91556 -0.00000 -0.00007 -0.00042 -0.00049 1.91507 A34 1.86867 -0.00000 0.00004 0.00015 0.00019 1.86886 D1 0.75398 -0.01150 -0.00000 0.00000 -0.00000 0.75398 D2 -2.49186 -0.00695 -0.00086 0.00184 0.00099 -2.49087 D3 0.07003 0.00227 0.00041 0.00758 0.00799 0.07803 D4 2.19217 0.00226 0.00046 0.00801 0.00847 2.20064 D5 -2.03973 0.00228 0.00055 0.00823 0.00877 -2.03095 D6 -2.96548 -0.00225 0.00126 0.00583 0.00709 -2.95839 D7 -0.84334 -0.00227 0.00131 0.00626 0.00757 -0.83577 D8 1.20794 -0.00225 0.00140 0.00647 0.00787 1.21582 D9 -2.87104 0.00001 -0.00416 -0.01626 -0.02042 -2.89147 D10 1.31087 -0.00002 -0.00426 -0.01691 -0.02116 1.28971 D11 -0.74632 -0.00001 -0.00413 -0.01666 -0.02079 -0.76711 D12 -3.10510 -0.00001 -0.00040 -0.00208 -0.00248 -3.10757 D13 1.04845 -0.00001 -0.00038 -0.00210 -0.00248 1.04597 D14 -0.97386 0.00000 -0.00037 -0.00183 -0.00220 -0.97606 D15 -1.03646 0.00002 -0.00030 -0.00115 -0.00145 -1.03791 D16 3.11709 0.00001 -0.00027 -0.00118 -0.00145 3.11564 D17 1.09478 0.00003 -0.00027 -0.00090 -0.00118 1.09361 D18 1.07849 -0.00002 -0.00043 -0.00221 -0.00264 1.07585 D19 -1.05115 -0.00003 -0.00041 -0.00224 -0.00264 -1.05379 D20 -3.07346 -0.00001 -0.00040 -0.00197 -0.00237 -3.07583 D21 -3.14079 0.00000 -0.00001 -0.00022 -0.00022 -3.14101 D22 -1.01057 0.00000 -0.00001 -0.00016 -0.00017 -1.01074 D23 1.01251 -0.00001 -0.00002 -0.00042 -0.00044 1.01208 D24 -1.04460 0.00000 -0.00001 -0.00021 -0.00021 -1.04482 D25 1.08561 0.00001 -0.00001 -0.00015 -0.00016 1.08545 D26 3.10870 -0.00001 -0.00002 -0.00041 -0.00043 3.10827 D27 1.04663 0.00000 -0.00001 -0.00026 -0.00027 1.04636 D28 -3.10634 0.00000 -0.00001 -0.00021 -0.00022 -3.10656 D29 -1.08326 -0.00001 -0.00002 -0.00046 -0.00048 -1.08374 D30 -3.14062 0.00001 0.00003 0.00050 0.00053 -3.14009 D31 -1.02399 -0.00000 0.00002 0.00034 0.00035 -1.02363 D32 1.02099 0.00001 -0.00001 0.00044 0.00043 1.02142 D33 1.01277 0.00000 0.00002 0.00048 0.00051 1.01327 D34 3.12940 -0.00001 0.00002 0.00032 0.00033 3.12973 D35 -1.10881 0.00000 -0.00001 0.00042 0.00041 -1.10840 D36 -1.01020 0.00000 0.00003 0.00051 0.00055 -1.00965 D37 1.10643 -0.00000 0.00002 0.00035 0.00037 1.10680 D38 -3.13177 0.00000 0.00000 0.00045 0.00045 -3.13133 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.038021 0.001800 NO RMS Displacement 0.009171 0.001200 NO Predicted change in Energy=-6.333666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.086104 -1.031849 0.248670 2 6 0 0.129127 -0.385336 1.269285 3 8 0 1.262729 -0.219072 2.011793 4 6 0 2.481121 0.055238 1.285031 5 6 0 6.193647 -0.036169 2.503410 6 6 0 5.002639 0.167167 1.561388 7 6 0 3.656866 -0.147476 2.228354 8 6 0 -1.066415 0.217585 1.968044 9 1 0 -1.984657 -0.081631 1.461026 10 1 0 -1.088551 -0.103995 3.014327 11 1 0 -0.983591 1.310554 1.968905 12 1 0 2.437987 1.092117 0.925370 13 1 0 2.542097 -0.610100 0.417804 14 1 0 3.647505 -1.186035 2.584043 15 1 0 3.518894 0.489140 3.112336 16 1 0 4.997354 1.204670 1.198201 17 1 0 5.126826 -0.466935 0.672510 18 1 0 7.140382 0.195610 2.003013 19 1 0 6.115256 0.609861 3.386210 20 1 0 6.247062 -1.073343 2.855610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208919 0.000000 3 O 2.270167 1.365290 0.000000 4 C 2.826996 2.392954 1.444959 0.000000 5 C 6.586145 6.198661 4.958739 3.908408 0.000000 6 C 5.228115 4.913421 3.786683 2.539086 1.532074 7 C 4.177512 3.663514 2.404977 1.520963 2.554076 8 C 2.417775 1.510331 2.370126 3.616334 7.284196 9 H 2.580848 2.144081 3.296627 4.471339 8.244592 10 H 3.144772 2.146407 2.558679 3.969682 7.300414 11 H 3.096822 2.145612 2.718004 3.748030 7.322029 12 H 3.240448 2.762604 2.069000 1.098333 4.227083 13 H 2.497675 2.568651 2.080982 1.094749 4.244168 14 H 4.261609 3.840403 2.636217 2.142112 2.794912 15 H 4.722080 3.956269 2.608263 2.145760 2.793035 16 H 5.479416 5.121798 4.078774 2.767700 2.162029 17 H 5.089955 5.033865 4.097115 2.765430 2.162374 18 H 7.372056 7.073441 5.892270 4.716346 1.095639 19 H 6.992142 6.426939 5.111083 4.234325 1.096739 20 H 6.689937 6.357587 5.126927 4.233524 1.096644 6 7 8 9 10 6 C 0.000000 7 C 1.534584 0.000000 8 C 6.082872 4.744515 0.000000 9 H 6.992444 5.693849 1.090764 0.000000 10 H 6.267947 4.810263 1.094811 1.793391 0.000000 11 H 6.108056 4.871038 1.096103 1.788366 1.762065 12 H 2.799553 2.172562 3.759363 4.606994 4.269765 13 H 2.822445 2.175964 4.013685 4.675371 4.492180 14 H 2.171029 1.097819 4.956878 5.848258 4.877107 15 H 2.170393 1.098063 4.733730 5.774225 4.646500 16 H 1.099248 2.164814 6.191631 7.104374 6.484532 17 H 1.098914 2.164136 6.364213 7.165431 6.651822 18 H 2.183068 3.507616 8.206901 9.145324 8.296256 19 H 2.182629 2.820970 7.330858 8.354226 7.248636 20 H 2.182307 2.821311 7.479386 8.407708 7.401084 11 12 13 14 15 11 H 0.000000 12 H 3.583835 0.000000 13 H 4.304103 1.779327 0.000000 14 H 5.297018 3.066612 2.499243 0.000000 15 H 4.717470 2.512919 3.069684 1.761206 0.000000 16 H 6.031327 2.576328 3.151301 3.075406 2.522249 17 H 6.494405 3.118403 2.601190 2.521795 3.074455 18 H 8.200195 4.906890 4.930140 3.800886 3.798939 19 H 7.272782 4.450912 4.802833 3.155711 2.613557 20 H 7.664956 4.787912 4.459176 2.616132 3.154388 16 17 18 19 20 16 H 0.000000 17 H 1.757094 0.000000 18 H 2.501698 2.502722 0.000000 19 H 2.528020 3.082313 1.770797 0.000000 20 H 3.081902 2.527565 1.770645 1.769771 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8785226 0.6977276 0.6591222 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4168819012 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000527 0.018807 -0.003956 Rot= 0.999996 -0.002776 0.000142 0.000023 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.325811372 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002186816 0.007940748 -0.005116978 2 6 -0.002600989 -0.015369952 0.007371112 3 8 -0.000922585 0.014887811 -0.001830704 4 6 0.001349472 -0.007471458 -0.000459152 5 6 -0.000015567 0.000003837 -0.000001111 6 6 -0.000008051 -0.000001662 0.000007452 7 6 -0.000000640 0.000007306 0.000008790 8 6 0.000012789 -0.000016010 0.000023390 9 1 0.000003866 0.000001273 -0.000006478 10 1 -0.000008953 0.000003646 0.000002038 11 1 0.000002750 -0.000002830 -0.000000700 12 1 0.000004895 0.000017034 -0.000005079 13 1 -0.000006656 0.000006897 -0.000002816 14 1 0.000002008 -0.000002710 0.000001356 15 1 0.000012618 -0.000001717 0.000006783 16 1 -0.000003713 0.000001927 0.000000493 17 1 -0.000006777 -0.000003123 -0.000002010 18 1 -0.000005713 0.000001187 -0.000002777 19 1 0.000003046 0.000000250 0.000005017 20 1 0.000001384 -0.000002457 0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.015369952 RMS 0.003354255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011501427 RMS 0.001527774 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.66D-07 DEPred=-6.33D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 4.16D-02 DXMaxT set to 6.64D-01 ITU= 0 1 0 Eigenvalues --- 0.00057 0.00077 0.00234 0.00238 0.00256 Eigenvalues --- 0.03402 0.03481 0.03990 0.04171 0.04736 Eigenvalues --- 0.05389 0.05429 0.05526 0.06210 0.06329 Eigenvalues --- 0.06742 0.08240 0.08522 0.11321 0.11965 Eigenvalues --- 0.12470 0.13212 0.14314 0.15673 0.15878 Eigenvalues --- 0.16017 0.16203 0.16370 0.20227 0.21567 Eigenvalues --- 0.21927 0.24024 0.24815 0.27036 0.28167 Eigenvalues --- 0.29421 0.31169 0.33963 0.34093 0.34361 Eigenvalues --- 0.34605 0.34708 0.34795 0.34813 0.34815 Eigenvalues --- 0.34823 0.34848 0.34925 0.35006 0.35312 Eigenvalues --- 0.37669 0.45003 0.898651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.61864348D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70853 0.29147 Iteration 1 RMS(Cart)= 0.00260340 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28453 -0.00000 -0.00002 0.00001 -0.00001 2.28451 R2 2.58002 0.00000 0.00007 -0.00003 0.00005 2.58007 R3 2.85411 -0.00000 0.00005 -0.00006 -0.00000 2.85411 R4 2.73058 -0.00007 -0.00002 -0.00016 -0.00018 2.73040 R5 2.87420 -0.00000 -0.00003 0.00005 0.00002 2.87423 R6 2.07555 0.00002 0.00005 0.00001 0.00005 2.07560 R7 2.06878 -0.00000 -0.00005 0.00002 -0.00003 2.06875 R8 2.89520 -0.00001 -0.00002 -0.00002 -0.00004 2.89516 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 R10 2.07254 0.00000 0.00001 0.00000 0.00001 2.07255 R11 2.07236 0.00000 0.00000 0.00000 0.00001 2.07236 R12 2.89994 -0.00003 -0.00001 -0.00006 -0.00007 2.89987 R13 2.07728 0.00000 -0.00000 0.00001 0.00001 2.07728 R14 2.07665 0.00000 -0.00000 0.00001 0.00001 2.07666 R15 2.07458 0.00000 -0.00000 0.00000 0.00000 2.07458 R16 2.07504 0.00000 0.00000 0.00001 0.00001 2.07505 R17 2.06124 -0.00000 -0.00001 0.00000 -0.00000 2.06124 R18 2.06889 0.00000 0.00002 0.00001 0.00002 2.06892 R19 2.07133 -0.00000 -0.00002 -0.00001 -0.00003 2.07130 A1 2.15773 -0.00033 0.00025 -0.00020 0.00006 2.15779 A2 2.18451 0.00065 -0.00017 0.00019 0.00002 2.18453 A3 1.93587 0.00012 -0.00011 -0.00002 -0.00013 1.93574 A4 2.03722 -0.00001 0.00020 0.00002 0.00022 2.03744 A5 1.89080 -0.00003 0.00007 0.00007 0.00014 1.89094 A6 1.88684 0.00001 -0.00023 0.00009 -0.00014 1.88670 A7 1.90712 0.00001 -0.00013 0.00006 -0.00007 1.90705 A8 1.93829 -0.00000 -0.00010 -0.00001 -0.00011 1.93818 A9 1.94685 0.00001 0.00012 -0.00009 0.00003 1.94688 A10 1.89287 -0.00001 0.00026 -0.00011 0.00015 1.89302 A11 1.94211 -0.00001 -0.00001 -0.00003 -0.00004 1.94207 A12 1.94033 0.00001 0.00002 0.00003 0.00004 1.94038 A13 1.93998 0.00000 0.00000 0.00001 0.00001 1.94000 A14 1.88050 0.00000 -0.00001 0.00000 -0.00001 1.88050 A15 1.88038 0.00000 -0.00001 0.00000 -0.00001 1.88038 A16 1.87766 -0.00000 0.00000 -0.00001 -0.00001 1.87766 A17 1.96849 -0.00000 -0.00005 0.00005 0.00000 1.96849 A18 1.90938 0.00000 0.00002 -0.00000 0.00002 1.90940 A19 1.91019 0.00001 0.00005 -0.00001 0.00004 1.91023 A20 1.91017 -0.00000 0.00000 -0.00003 -0.00003 1.91014 A21 1.90959 -0.00000 -0.00005 0.00001 -0.00004 1.90954 A22 1.85241 0.00000 0.00003 -0.00002 0.00001 1.85242 A23 1.96171 -0.00003 -0.00002 -0.00008 -0.00010 1.96161 A24 1.89699 0.00001 0.00007 -0.00003 0.00004 1.89703 A25 1.90170 0.00002 0.00003 0.00008 0.00011 1.90180 A26 1.92012 0.00001 -0.00002 0.00004 0.00002 1.92014 A27 1.91900 -0.00000 -0.00006 0.00000 -0.00006 1.91893 A28 1.86144 -0.00001 0.00002 -0.00002 0.00001 1.86144 A29 1.91964 -0.00001 -0.00001 -0.00004 -0.00005 1.91959 A30 1.91866 0.00002 -0.00012 0.00007 -0.00005 1.91862 A31 1.91623 -0.00001 0.00008 0.00001 0.00010 1.91633 A32 1.92477 -0.00000 -0.00005 -0.00005 -0.00010 1.92467 A33 1.91507 0.00000 0.00014 -0.00002 0.00013 1.91519 A34 1.86886 -0.00000 -0.00006 0.00002 -0.00003 1.86883 D1 0.75398 -0.01150 0.00000 0.00000 -0.00000 0.75398 D2 -2.49087 -0.00698 -0.00029 -0.00024 -0.00052 -2.49139 D3 0.07803 0.00226 -0.00233 -0.00042 -0.00275 0.07527 D4 2.20064 0.00227 -0.00247 -0.00047 -0.00294 2.19771 D5 -2.03095 0.00227 -0.00256 -0.00038 -0.00294 -2.03390 D6 -2.95839 -0.00228 -0.00207 -0.00016 -0.00223 -2.96062 D7 -0.83577 -0.00227 -0.00221 -0.00020 -0.00241 -0.83818 D8 1.21582 -0.00227 -0.00229 -0.00012 -0.00242 1.21340 D9 -2.89147 -0.00000 0.00595 -0.00018 0.00577 -2.88569 D10 1.28971 0.00001 0.00617 -0.00026 0.00590 1.29561 D11 -0.76711 0.00001 0.00606 -0.00021 0.00585 -0.76126 D12 -3.10757 0.00000 0.00072 -0.00002 0.00070 -3.10687 D13 1.04597 0.00000 0.00072 -0.00001 0.00072 1.04669 D14 -0.97606 -0.00000 0.00064 -0.00001 0.00063 -0.97543 D15 -1.03791 0.00000 0.00042 0.00013 0.00055 -1.03735 D16 3.11564 0.00000 0.00042 0.00014 0.00057 3.11621 D17 1.09361 -0.00001 0.00034 0.00014 0.00048 1.09409 D18 1.07585 0.00000 0.00077 -0.00009 0.00068 1.07653 D19 -1.05379 0.00001 0.00077 -0.00007 0.00070 -1.05309 D20 -3.07583 -0.00000 0.00069 -0.00008 0.00061 -3.07521 D21 -3.14101 -0.00000 0.00006 0.00004 0.00010 -3.14091 D22 -1.01074 -0.00000 0.00005 0.00003 0.00008 -1.01067 D23 1.01208 0.00000 0.00013 -0.00000 0.00012 1.01220 D24 -1.04482 -0.00000 0.00006 0.00003 0.00010 -1.04472 D25 1.08545 -0.00000 0.00005 0.00002 0.00007 1.08552 D26 3.10827 0.00000 0.00012 -0.00001 0.00012 3.10839 D27 1.04636 0.00000 0.00008 0.00005 0.00013 1.04649 D28 -3.10656 -0.00000 0.00006 0.00004 0.00010 -3.10646 D29 -1.08374 0.00000 0.00014 0.00001 0.00015 -1.08359 D30 -3.14009 0.00000 -0.00015 0.00009 -0.00007 -3.14016 D31 -1.02363 -0.00000 -0.00010 0.00003 -0.00007 -1.02371 D32 1.02142 -0.00000 -0.00013 0.00003 -0.00009 1.02133 D33 1.01327 0.00000 -0.00015 0.00008 -0.00007 1.01320 D34 3.12973 -0.00000 -0.00010 0.00002 -0.00008 3.12966 D35 -1.10840 -0.00000 -0.00012 0.00003 -0.00009 -1.10849 D36 -1.00965 0.00000 -0.00016 0.00012 -0.00004 -1.00970 D37 1.10680 0.00000 -0.00011 0.00006 -0.00005 1.10676 D38 -3.13133 -0.00000 -0.00013 0.00007 -0.00006 -3.13139 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010802 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-1.049196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.088167 -1.037565 0.252933 2 6 0 0.129681 -0.386501 1.270706 3 8 0 1.262649 -0.215119 2.013066 4 6 0 2.481047 0.057950 1.286039 5 6 0 6.193968 -0.037603 2.502608 6 6 0 5.002672 0.167543 1.561379 7 6 0 3.657018 -0.146703 2.228683 8 6 0 -1.067206 0.216975 1.966672 9 1 0 -1.984551 -0.084131 1.459154 10 1 0 -1.090426 -0.102503 3.013588 11 1 0 -0.985273 1.309995 1.965455 12 1 0 2.439046 1.095146 0.927074 13 1 0 2.540737 -0.607013 0.418453 14 1 0 3.646987 -1.185616 2.583321 15 1 0 3.520067 0.489138 3.113388 16 1 0 4.997971 1.205404 1.199199 17 1 0 5.125886 -0.465803 0.671820 18 1 0 7.140604 0.194040 2.001967 19 1 0 6.116493 0.607554 3.386134 20 1 0 6.246847 -1.075187 2.853693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208912 0.000000 3 O 2.270219 1.365316 0.000000 4 C 2.827249 2.393052 1.444863 0.000000 5 C 6.583447 6.197975 4.958737 3.908318 0.000000 6 C 5.226536 4.912993 3.786584 2.538979 1.532052 7 C 4.175394 3.662967 2.405031 1.520976 2.554027 8 C 2.417780 1.510328 2.370039 3.616442 7.285375 9 H 2.580730 2.144042 3.296708 4.471211 8.244946 10 H 3.143985 2.146381 2.559431 3.970591 7.302582 11 H 3.097748 2.145669 2.716872 3.747612 7.324346 12 H 3.244928 2.765236 2.068836 1.098361 4.226685 13 H 2.495571 2.566740 2.080836 1.094734 4.244293 14 H 4.256504 3.838357 2.636688 2.142152 2.794917 15 H 4.721331 3.956885 2.608184 2.145855 2.792893 16 H 5.480193 5.122454 4.078345 2.767508 2.162025 17 H 5.087337 5.032596 4.097119 2.765277 2.162391 18 H 7.369725 7.072823 5.892189 4.716201 1.095637 19 H 6.990285 6.426905 5.110960 4.234257 1.096745 20 H 6.685411 6.356089 5.127241 4.233532 1.096648 6 7 8 9 10 6 C 0.000000 7 C 1.534545 0.000000 8 C 6.083595 4.745440 0.000000 9 H 6.992501 5.694154 1.090762 0.000000 10 H 6.269583 4.812094 1.094824 1.793339 0.000000 11 H 6.109333 4.872589 1.096087 1.788430 1.762042 12 H 2.799101 2.172517 3.761084 4.608906 4.271426 13 H 2.822647 2.175982 4.011632 4.672761 4.491614 14 H 2.171011 1.097821 4.956928 5.847328 4.878662 15 H 2.170316 1.098068 4.736255 5.776327 4.649371 16 H 1.099250 2.164760 6.192931 7.105357 6.486233 17 H 1.098919 2.164075 6.363743 7.164069 6.652699 18 H 2.183020 3.507546 8.207919 9.145518 8.298264 19 H 2.182645 2.820925 7.333005 8.355752 7.251390 20 H 2.182299 2.821336 7.480098 8.407310 7.403193 11 12 13 14 15 11 H 0.000000 12 H 3.584739 0.000000 13 H 4.301264 1.779432 0.000000 14 H 5.297892 3.066619 2.499045 0.000000 15 H 4.721191 2.513130 3.069740 1.761216 0.000000 16 H 6.033017 2.575715 3.151574 3.075375 2.522173 17 H 6.494091 3.117824 2.601371 2.521727 3.074381 18 H 8.202230 4.906327 4.930313 3.800893 3.798767 19 H 7.276457 4.450656 4.802951 3.155698 2.613396 20 H 7.666917 4.787647 4.459242 2.616213 3.154343 16 17 18 19 20 16 H 0.000000 17 H 1.757107 0.000000 18 H 2.501634 2.502753 0.000000 19 H 2.528083 3.082352 1.770796 0.000000 20 H 3.081905 2.527543 1.770642 1.769774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8795558 0.6977522 0.6592523 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4245874569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000214 -0.005275 0.001100 Rot= 1.000000 0.000788 -0.000035 -0.000005 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325811479 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002178587 0.007929587 -0.005161737 2 6 -0.002581016 -0.015355331 0.007484856 3 8 -0.000988662 0.014857759 -0.001898073 4 6 0.001384817 -0.007437236 -0.000423168 5 6 -0.000001318 0.000000238 -0.000001588 6 6 -0.000003423 -0.000001285 0.000003323 7 6 0.000005715 0.000002099 0.000000326 8 6 0.000002932 0.000000809 -0.000000424 9 1 0.000000500 -0.000001580 -0.000000985 10 1 -0.000001725 -0.000000113 -0.000000085 11 1 -0.000000804 -0.000000551 -0.000000347 12 1 0.000002724 0.000005247 -0.000002440 13 1 0.000003119 0.000000756 -0.000001833 14 1 -0.000001026 -0.000000876 0.000000487 15 1 0.000000151 -0.000000431 0.000000660 16 1 -0.000000782 0.000001162 0.000000299 17 1 0.000000606 -0.000000253 -0.000000475 18 1 -0.000000915 0.000000435 -0.000000377 19 1 0.000000148 -0.000000109 0.000000849 20 1 0.000000371 -0.000000327 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.015355331 RMS 0.003355298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011501553 RMS 0.001527731 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-07 DEPred=-1.05D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.22D-02 DXMaxT set to 6.64D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00055 0.00083 0.00234 0.00238 0.00256 Eigenvalues --- 0.03401 0.03481 0.04043 0.04172 0.04734 Eigenvalues --- 0.05389 0.05426 0.05476 0.06227 0.06322 Eigenvalues --- 0.06729 0.08242 0.08529 0.11257 0.11948 Eigenvalues --- 0.12478 0.13219 0.14328 0.15666 0.15858 Eigenvalues --- 0.16018 0.16194 0.16375 0.20124 0.21365 Eigenvalues --- 0.21934 0.24012 0.24792 0.26876 0.28042 Eigenvalues --- 0.29399 0.31153 0.33673 0.34027 0.34308 Eigenvalues --- 0.34534 0.34617 0.34791 0.34813 0.34815 Eigenvalues --- 0.34823 0.34844 0.34905 0.34988 0.35174 Eigenvalues --- 0.36834 0.44529 0.898661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.14242486D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41448 0.40513 0.18039 Iteration 1 RMS(Cart)= 0.00022997 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28451 0.00000 -0.00000 0.00000 -0.00000 2.28451 R2 2.58007 0.00000 0.00002 -0.00001 0.00001 2.58008 R3 2.85411 -0.00000 0.00003 -0.00004 -0.00000 2.85410 R4 2.73040 -0.00002 0.00010 -0.00013 -0.00004 2.73036 R5 2.87423 0.00000 -0.00003 0.00004 0.00001 2.87423 R6 2.07560 0.00001 -0.00000 0.00001 0.00001 2.07561 R7 2.06875 0.00000 -0.00001 0.00002 0.00000 2.06875 R8 2.89516 -0.00000 0.00001 -0.00002 -0.00001 2.89515 R9 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R10 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07236 0.00000 -0.00000 0.00000 0.00000 2.07237 R12 2.89987 -0.00001 0.00003 -0.00004 -0.00001 2.89986 R13 2.07728 0.00000 -0.00000 0.00001 0.00000 2.07728 R14 2.07666 0.00000 -0.00001 0.00001 0.00000 2.07666 R15 2.07458 0.00000 -0.00000 0.00000 0.00000 2.07458 R16 2.07505 0.00000 -0.00000 0.00001 0.00000 2.07505 R17 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R18 2.06892 0.00000 -0.00000 0.00000 -0.00000 2.06892 R19 2.07130 -0.00000 0.00001 -0.00001 0.00000 2.07130 A1 2.15779 -0.00034 0.00012 -0.00011 0.00001 2.15780 A2 2.18453 0.00064 -0.00012 0.00010 -0.00001 2.18451 A3 1.93574 0.00014 0.00001 -0.00000 0.00000 1.93575 A4 2.03744 -0.00000 -0.00000 0.00002 0.00001 2.03745 A5 1.89094 -0.00000 -0.00004 0.00005 0.00001 1.89095 A6 1.88670 0.00000 -0.00006 0.00007 0.00001 1.88670 A7 1.90705 0.00000 -0.00004 0.00005 0.00001 1.90707 A8 1.93818 -0.00000 0.00000 -0.00002 -0.00002 1.93816 A9 1.94688 -0.00000 0.00006 -0.00007 -0.00001 1.94686 A10 1.89302 -0.00000 0.00008 -0.00007 0.00000 1.89302 A11 1.94207 -0.00000 0.00002 -0.00002 -0.00001 1.94206 A12 1.94038 0.00000 -0.00001 0.00002 0.00000 1.94038 A13 1.94000 0.00000 -0.00001 0.00001 0.00000 1.94000 A14 1.88050 0.00000 -0.00000 0.00000 0.00000 1.88050 A15 1.88038 0.00000 -0.00000 0.00000 0.00000 1.88038 A16 1.87766 -0.00000 0.00000 -0.00001 -0.00000 1.87765 A17 1.96849 0.00000 -0.00003 0.00004 0.00001 1.96850 A18 1.90940 -0.00000 0.00000 -0.00000 -0.00000 1.90940 A19 1.91023 -0.00000 0.00001 -0.00001 -0.00000 1.91023 A20 1.91014 -0.00000 0.00002 -0.00003 -0.00001 1.91014 A21 1.90954 -0.00000 -0.00001 0.00001 0.00000 1.90955 A22 1.85242 0.00000 0.00001 -0.00001 -0.00000 1.85242 A23 1.96161 -0.00001 0.00004 -0.00006 -0.00002 1.96159 A24 1.89703 0.00000 0.00002 -0.00002 -0.00000 1.89703 A25 1.90180 0.00000 -0.00005 0.00005 0.00001 1.90181 A26 1.92014 0.00000 -0.00003 0.00004 0.00001 1.92015 A27 1.91893 0.00000 -0.00000 0.00000 0.00000 1.91893 A28 1.86144 -0.00000 0.00001 -0.00001 0.00000 1.86144 A29 1.91959 -0.00000 0.00002 -0.00004 -0.00001 1.91958 A30 1.91862 0.00000 -0.00005 0.00007 0.00002 1.91864 A31 1.91633 0.00000 -0.00001 0.00000 -0.00000 1.91633 A32 1.92467 -0.00000 0.00003 -0.00003 0.00000 1.92467 A33 1.91519 0.00000 0.00001 -0.00003 -0.00001 1.91518 A34 1.86883 -0.00000 -0.00002 0.00002 0.00001 1.86883 D1 0.75398 -0.01150 0.00000 0.00000 0.00000 0.75398 D2 -2.49139 -0.00696 0.00013 -0.00012 0.00001 -2.49138 D3 0.07527 0.00228 0.00017 -0.00001 0.00016 0.07543 D4 2.19771 0.00227 0.00019 -0.00003 0.00016 2.19787 D5 -2.03390 0.00228 0.00014 0.00004 0.00018 -2.03372 D6 -2.96062 -0.00227 0.00002 0.00012 0.00014 -2.96047 D7 -0.83818 -0.00228 0.00005 0.00010 0.00015 -0.83803 D8 1.21340 -0.00227 -0.00001 0.00017 0.00017 1.21357 D9 -2.88569 0.00000 0.00030 0.00007 0.00037 -2.88532 D10 1.29561 0.00000 0.00036 0.00003 0.00039 1.29600 D11 -0.76126 -0.00000 0.00033 0.00004 0.00037 -0.76089 D12 -3.10687 0.00000 0.00004 -0.00001 0.00003 -3.10684 D13 1.04669 0.00000 0.00003 -0.00000 0.00003 1.04672 D14 -0.97543 -0.00000 0.00003 -0.00001 0.00002 -0.97541 D15 -1.03735 0.00000 -0.00006 0.00009 0.00003 -1.03732 D16 3.11621 0.00000 -0.00007 0.00010 0.00003 3.11624 D17 1.09409 0.00000 -0.00007 0.00010 0.00003 1.09411 D18 1.07653 -0.00000 0.00008 -0.00006 0.00001 1.07655 D19 -1.05309 -0.00000 0.00007 -0.00006 0.00001 -1.05308 D20 -3.07521 -0.00000 0.00007 -0.00006 0.00001 -3.07521 D21 -3.14091 0.00000 -0.00002 0.00003 0.00001 -3.14090 D22 -1.01067 0.00000 -0.00001 0.00002 0.00001 -1.01066 D23 1.01220 -0.00000 0.00001 -0.00000 0.00000 1.01220 D24 -1.04472 0.00000 -0.00002 0.00002 0.00001 -1.04472 D25 1.08552 -0.00000 -0.00001 0.00002 0.00000 1.08553 D26 3.10839 -0.00000 0.00001 -0.00001 0.00000 3.10839 D27 1.04649 0.00000 -0.00003 0.00004 0.00001 1.04650 D28 -3.10646 0.00000 -0.00002 0.00003 0.00001 -3.10645 D29 -1.08359 -0.00000 -0.00000 0.00000 0.00000 -1.08358 D30 -3.14016 0.00000 -0.00006 0.00006 0.00000 -3.14015 D31 -1.02371 -0.00000 -0.00002 0.00002 -0.00000 -1.02371 D32 1.02133 0.00000 -0.00002 0.00003 0.00001 1.02134 D33 1.01320 0.00000 -0.00005 0.00005 0.00000 1.01321 D34 3.12966 -0.00000 -0.00002 0.00001 -0.00000 3.12965 D35 -1.10849 0.00000 -0.00002 0.00002 0.00000 -1.10849 D36 -1.00970 0.00000 -0.00007 0.00008 0.00001 -1.00969 D37 1.10676 -0.00000 -0.00004 0.00004 0.00000 1.10676 D38 -3.13139 0.00000 -0.00004 0.00005 0.00001 -3.13138 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.424871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4449 -DE/DX = 0.0 ! ! R5 R(4,7) 1.521 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0984 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0947 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0948 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6321 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1642 -DE/DX = 0.0006 ! ! A3 A(3,2,8) 110.9099 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.7364 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3428 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.0997 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2661 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.0496 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.548 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.4618 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2722 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1754 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1536 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7444 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7378 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5817 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.786 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4004 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4482 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4431 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4089 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1361 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3917 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6917 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9653 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0159 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9468 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6529 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.9847 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.9287 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7976 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2757 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.7324 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0759 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 43.1999 -DE/DX = -0.0115 ! ! D2 D(8,2,3,4) -142.7462 -DE/DX = -0.007 ! ! D3 D(1,2,8,9) 4.3129 -DE/DX = 0.0023 ! ! D4 D(1,2,8,10) 125.9193 -DE/DX = 0.0023 ! ! D5 D(1,2,8,11) -116.5337 -DE/DX = 0.0023 ! ! D6 D(3,2,8,9) -169.6307 -DE/DX = -0.0023 ! ! D7 D(3,2,8,10) -48.0243 -DE/DX = -0.0023 ! ! D8 D(3,2,8,11) 69.5227 -DE/DX = -0.0023 ! ! D9 D(2,3,4,7) -165.3381 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 74.2332 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -43.6172 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.0105 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.971 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -55.8881 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.4359 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.5456 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.6865 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.6808 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.3377 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.1968 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.961 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9071 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9947 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8581 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1958 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0976 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9593 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9868 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.085 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9178 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6541 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5181 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0524 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3161 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5118 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8513 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4124 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01381909 RMS(Int)= 0.00404438 Iteration 2 RMS(Cart)= 0.00016299 RMS(Int)= 0.00404280 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00404280 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404280 Iteration 1 RMS(Cart)= 0.00520146 RMS(Int)= 0.00152085 Iteration 2 RMS(Cart)= 0.00195671 RMS(Int)= 0.00168970 Iteration 3 RMS(Cart)= 0.00073549 RMS(Int)= 0.00182750 Iteration 4 RMS(Cart)= 0.00027638 RMS(Int)= 0.00188721 Iteration 5 RMS(Cart)= 0.00010384 RMS(Int)= 0.00191063 Iteration 6 RMS(Cart)= 0.00003902 RMS(Int)= 0.00191956 Iteration 7 RMS(Cart)= 0.00001466 RMS(Int)= 0.00192294 Iteration 8 RMS(Cart)= 0.00000551 RMS(Int)= 0.00192421 Iteration 9 RMS(Cart)= 0.00000207 RMS(Int)= 0.00192469 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00192487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.072687 -1.089211 0.280335 2 6 0 0.129490 -0.402510 1.273721 3 8 0 1.262750 -0.235215 2.016577 4 6 0 2.478136 0.056003 1.291581 5 6 0 6.193860 -0.035905 2.499827 6 6 0 4.999573 0.176383 1.563987 7 6 0 3.657075 -0.155910 2.228905 8 6 0 -1.059693 0.230196 1.956862 9 1 0 -1.981298 -0.075748 1.460056 10 1 0 -1.082667 -0.061259 3.011953 11 1 0 -0.967758 1.322025 1.926472 12 1 0 2.429367 1.098255 0.948416 13 1 0 2.540123 -0.595413 0.413927 14 1 0 3.653847 -1.200120 2.567794 15 1 0 3.518049 0.465655 3.123389 16 1 0 4.988044 1.219569 1.217572 17 1 0 5.124835 -0.442691 0.664709 18 1 0 7.138147 0.208917 2.001013 19 1 0 6.114262 0.595338 3.393173 20 1 0 6.253554 -1.078360 2.835062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208967 0.000000 3 O 2.271584 1.365320 0.000000 4 C 2.849617 2.393051 1.444850 0.000000 5 C 6.595783 6.197928 4.958740 3.908312 0.000000 6 C 5.246303 4.912951 3.786568 2.538965 1.532051 7 C 4.185190 3.662929 2.405030 1.520980 2.554031 8 C 2.415339 1.510349 2.369370 3.604051 7.278712 9 H 2.576374 2.144042 3.295298 4.464560 8.241111 10 H 3.138991 2.146445 2.553823 3.956356 7.294570 11 H 3.099412 2.145707 2.721816 3.725599 7.311736 12 H 3.284095 2.765421 2.068842 1.098376 4.226653 13 H 2.519906 2.566634 2.080844 1.094743 4.244269 14 H 4.250820 3.838216 2.636708 2.142163 2.794939 15 H 4.729808 3.956932 2.608185 2.145869 2.792911 16 H 5.510863 5.122483 4.078311 2.767489 2.162033 17 H 5.107830 5.032493 4.097108 2.765263 2.162394 18 H 7.386920 7.072769 5.892180 4.716182 1.095642 19 H 7.002006 6.426918 5.110969 4.234263 1.096754 20 H 6.688038 6.355998 5.127273 4.233543 1.096658 6 7 8 9 10 6 C 0.000000 7 C 1.534547 0.000000 8 C 6.072229 4.740358 0.000000 9 H 6.986196 5.691116 1.090767 0.000000 10 H 6.256734 4.804922 1.094847 1.793357 0.000000 11 H 6.087112 4.864652 1.096115 1.788456 1.762087 12 H 2.799060 2.172521 3.734171 4.592823 4.235214 13 H 2.822624 2.175981 4.002619 4.669870 4.489952 14 H 2.171030 1.097831 4.963517 5.852021 4.891712 15 H 2.170329 1.098077 4.729900 5.770841 4.632131 16 H 1.099261 2.164766 6.172563 7.092839 6.458626 17 H 1.098929 2.164087 6.353804 7.159912 6.647415 18 H 2.183013 3.507548 8.197987 9.139909 8.287145 19 H 2.182653 2.820932 7.325432 8.350173 7.236866 20 H 2.182310 2.821354 7.481118 8.408843 7.408503 11 12 13 14 15 11 H 0.000000 12 H 3.542192 0.000000 13 H 4.274295 1.779454 0.000000 14 H 5.303937 3.066637 2.499039 0.000000 15 H 4.721064 2.513149 3.069754 1.761231 0.000000 16 H 5.998717 2.575653 3.151558 3.075399 2.522183 17 H 6.467299 3.117780 2.601336 2.521753 3.074404 18 H 8.182314 4.906270 4.930275 3.800917 3.798783 19 H 7.268721 4.450642 4.802943 3.155719 2.613412 20 H 7.663859 4.787639 4.459226 2.616244 3.154378 16 17 18 19 20 16 H 0.000000 17 H 1.757122 0.000000 18 H 2.501628 2.502743 0.000000 19 H 2.528097 3.082367 1.770810 0.000000 20 H 3.081926 2.527550 1.770656 1.769789 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8617324 0.6968729 0.6595166 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3446758325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.005343 -0.054315 0.006252 Rot= 0.999984 0.005664 -0.000342 -0.000383 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.324611206 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003477795 0.008762864 -0.005768135 2 6 -0.005138706 -0.017666356 0.009312901 3 8 0.000207659 0.015399731 -0.002537848 4 6 0.001328232 -0.007380092 -0.000259540 5 6 0.000006185 -0.000004537 0.000002653 6 6 0.000012523 0.000012893 0.000004870 7 6 0.000130209 -0.000040719 -0.000115338 8 6 -0.000090629 0.000832282 -0.000551844 9 1 -0.000043671 0.000088356 -0.000022064 10 1 0.000158052 -0.000064707 -0.000076089 11 1 -0.000151609 0.000115152 0.000141567 12 1 0.000124902 0.000090504 0.000018644 13 1 0.000063752 -0.000179921 -0.000083380 14 1 -0.000039250 0.000021614 -0.000030120 15 1 -0.000048295 0.000009413 -0.000040236 16 1 0.000005386 0.000000795 0.000003515 17 1 0.000004103 -0.000002668 0.000006846 18 1 -0.000004738 -0.000000484 0.000002806 19 1 0.000000106 -0.000003177 -0.000005306 20 1 -0.000002007 0.000009058 -0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.017666356 RMS 0.003760624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012318636 RMS 0.001653732 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.00083 0.00234 0.00238 0.00256 Eigenvalues --- 0.03401 0.03481 0.04046 0.04172 0.04734 Eigenvalues --- 0.05389 0.05426 0.05476 0.06226 0.06322 Eigenvalues --- 0.06729 0.08242 0.08529 0.11256 0.11948 Eigenvalues --- 0.12478 0.13219 0.14326 0.15666 0.15857 Eigenvalues --- 0.16018 0.16194 0.16374 0.20121 0.21355 Eigenvalues --- 0.21929 0.24006 0.24784 0.26876 0.28042 Eigenvalues --- 0.29399 0.31153 0.33658 0.34028 0.34308 Eigenvalues --- 0.34531 0.34617 0.34791 0.34813 0.34815 Eigenvalues --- 0.34823 0.34844 0.34905 0.34988 0.35172 Eigenvalues --- 0.36825 0.44529 0.898661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.18724344D-05 EMin= 5.50982996D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01545521 RMS(Int)= 0.00011872 Iteration 2 RMS(Cart)= 0.00022876 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001250 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000259 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28462 -0.00040 0.00000 -0.00081 -0.00081 2.28381 R2 2.58008 0.00080 0.00000 0.00303 0.00303 2.58311 R3 2.85415 0.00028 0.00000 -0.00029 -0.00029 2.85386 R4 2.73037 0.00008 0.00000 -0.00068 -0.00068 2.72970 R5 2.87424 -0.00006 0.00000 0.00020 0.00020 2.87444 R6 2.07563 0.00007 0.00000 0.00031 0.00031 2.07594 R7 2.06876 0.00018 0.00000 0.00047 0.00047 2.06923 R8 2.89516 -0.00000 0.00000 0.00004 0.00004 2.89520 R9 2.07046 -0.00001 0.00000 -0.00001 -0.00001 2.07045 R10 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R11 2.07238 -0.00001 0.00000 -0.00004 -0.00004 2.07234 R12 2.89987 0.00002 0.00000 -0.00014 -0.00014 2.89974 R13 2.07730 -0.00000 0.00000 0.00000 0.00000 2.07731 R14 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 R15 2.07460 -0.00003 0.00000 -0.00013 -0.00013 2.07447 R16 2.07506 -0.00002 0.00000 -0.00001 -0.00001 2.07506 R17 2.06125 0.00002 0.00000 0.00002 0.00002 2.06127 R18 2.06896 -0.00006 0.00000 0.00022 0.00022 2.06918 R19 2.07136 0.00010 0.00000 -0.00007 -0.00007 2.07129 A1 2.15996 -0.00170 0.00000 -0.00379 -0.00385 2.15611 A2 2.18048 0.00146 0.00000 0.00351 0.00346 2.18393 A3 1.93489 0.00094 0.00000 0.00262 0.00257 1.93746 A4 2.03744 0.00013 0.00000 0.00065 0.00065 2.03810 A5 1.89094 0.00014 0.00000 0.00142 0.00142 1.89237 A6 1.88670 0.00005 0.00000 0.00017 0.00017 1.88687 A7 1.90707 -0.00004 0.00000 -0.00033 -0.00033 1.90674 A8 1.93817 -0.00012 0.00000 -0.00095 -0.00095 1.93722 A9 1.94686 -0.00013 0.00000 -0.00163 -0.00163 1.94523 A10 1.89302 0.00009 0.00000 0.00136 0.00136 1.89438 A11 1.94205 0.00000 0.00000 -0.00004 -0.00004 1.94201 A12 1.94038 -0.00000 0.00000 -0.00001 -0.00001 1.94037 A13 1.94000 -0.00000 0.00000 -0.00004 -0.00004 1.93996 A14 1.88050 0.00000 0.00000 0.00003 0.00003 1.88053 A15 1.88038 0.00000 0.00000 0.00004 0.00004 1.88043 A16 1.87765 0.00000 0.00000 0.00002 0.00002 1.87768 A17 1.96849 0.00000 0.00000 -0.00000 -0.00000 1.96849 A18 1.90940 -0.00000 0.00000 -0.00002 -0.00002 1.90938 A19 1.91023 -0.00000 0.00000 -0.00009 -0.00009 1.91014 A20 1.91014 0.00000 0.00000 0.00004 0.00004 1.91017 A21 1.90955 0.00000 0.00000 0.00001 0.00001 1.90956 A22 1.85242 0.00000 0.00000 0.00007 0.00007 1.85249 A23 1.96158 0.00008 0.00000 0.00029 0.00029 1.96188 A24 1.89703 -0.00005 0.00000 -0.00039 -0.00039 1.89664 A25 1.90181 -0.00006 0.00000 -0.00050 -0.00050 1.90130 A26 1.92015 0.00000 0.00000 0.00038 0.00038 1.92053 A27 1.91894 0.00000 0.00000 0.00000 0.00000 1.91894 A28 1.86145 0.00002 0.00000 0.00020 0.00020 1.86165 A29 1.91956 0.00009 0.00000 0.00116 0.00116 1.92073 A30 1.91866 -0.00034 0.00000 -0.00180 -0.00180 1.91685 A31 1.91633 0.00034 0.00000 0.00077 0.00077 1.91710 A32 1.92467 0.00009 0.00000 -0.00055 -0.00054 1.92412 A33 1.91519 -0.00014 0.00000 0.00115 0.00115 1.91634 A34 1.86883 -0.00004 0.00000 -0.00079 -0.00079 1.86804 D1 0.81681 -0.01232 0.00000 0.00000 0.00000 0.81681 D2 -2.45346 -0.00644 0.00000 0.01945 0.01939 -2.43407 D3 0.06302 0.00285 0.00000 -0.00709 -0.00707 0.05596 D4 2.18545 0.00280 0.00000 -0.00818 -0.00816 2.17729 D5 -2.04613 0.00275 0.00000 -0.00975 -0.00973 -2.05586 D6 -2.94806 -0.00282 0.00000 -0.02616 -0.02618 -2.97424 D7 -0.82563 -0.00287 0.00000 -0.02725 -0.02727 -0.85290 D8 1.22598 -0.00292 0.00000 -0.02882 -0.02884 1.19713 D9 -2.88532 0.00005 0.00000 0.02317 0.02317 -2.86215 D10 1.29600 0.00008 0.00000 0.02340 0.02340 1.31940 D11 -0.76089 -0.00004 0.00000 0.02186 0.02186 -0.73903 D12 -3.10684 -0.00003 0.00000 0.00232 0.00232 -3.10452 D13 1.04672 -0.00005 0.00000 0.00191 0.00191 1.04863 D14 -0.97541 -0.00002 0.00000 0.00216 0.00216 -0.97325 D15 -1.03732 0.00005 0.00000 0.00284 0.00284 -1.03448 D16 3.11624 0.00003 0.00000 0.00244 0.00244 3.11868 D17 1.09411 0.00006 0.00000 0.00269 0.00269 1.09680 D18 1.07655 -0.00000 0.00000 0.00280 0.00280 1.07934 D19 -1.05308 -0.00002 0.00000 0.00239 0.00239 -1.05069 D20 -3.07521 0.00001 0.00000 0.00264 0.00264 -3.07257 D21 -3.14090 -0.00000 0.00000 -0.00010 -0.00010 -3.14100 D22 -1.01066 0.00000 0.00000 -0.00006 -0.00006 -1.01073 D23 1.01220 -0.00000 0.00000 -0.00005 -0.00005 1.01216 D24 -1.04471 -0.00000 0.00000 -0.00009 -0.00009 -1.04480 D25 1.08553 0.00000 0.00000 -0.00006 -0.00006 1.08547 D26 3.10839 -0.00000 0.00000 -0.00004 -0.00004 3.10835 D27 1.04650 -0.00000 0.00000 -0.00010 -0.00010 1.04640 D28 -3.10645 0.00000 0.00000 -0.00007 -0.00007 -3.10651 D29 -1.08358 -0.00000 0.00000 -0.00005 -0.00005 -1.08363 D30 -3.14015 -0.00001 0.00000 -0.00014 -0.00014 -3.14029 D31 -1.02371 -0.00001 0.00000 -0.00016 -0.00016 -1.02387 D32 1.02134 0.00002 0.00000 0.00031 0.00031 1.02165 D33 1.01321 -0.00000 0.00000 -0.00013 -0.00013 1.01307 D34 3.12965 -0.00001 0.00000 -0.00016 -0.00016 3.12949 D35 -1.10848 0.00002 0.00000 0.00031 0.00031 -1.10817 D36 -1.00969 -0.00001 0.00000 -0.00024 -0.00024 -1.00993 D37 1.10675 -0.00002 0.00000 -0.00027 -0.00027 1.10648 D38 -3.13138 0.00002 0.00000 0.00020 0.00020 -3.13118 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.059760 0.001800 NO RMS Displacement 0.015480 0.001200 NO Predicted change in Energy=-3.169386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.084654 -1.120835 0.304760 2 6 0 0.129782 -0.419360 1.287848 3 8 0 1.262374 -0.230622 2.029534 4 6 0 2.475315 0.062586 1.301961 5 6 0 6.196681 -0.038802 2.492722 6 6 0 4.998261 0.180667 1.563810 7 6 0 3.658755 -0.156577 2.232095 8 6 0 -1.063009 0.232888 1.945508 9 1 0 -1.980525 -0.066949 1.437510 10 1 0 -1.105269 -0.050136 3.002416 11 1 0 -0.957841 1.323304 1.909120 12 1 0 2.427506 1.107168 0.965285 13 1 0 2.533186 -0.584912 0.420824 14 1 0 3.656480 -1.203266 2.563024 15 1 0 3.523607 0.458399 3.131708 16 1 0 4.985330 1.226456 1.225375 17 1 0 5.119538 -0.431631 0.659363 18 1 0 7.138751 0.209666 1.991540 19 1 0 6.121136 0.585700 3.391127 20 1 0 6.257669 -1.083746 2.819803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208538 0.000000 3 O 2.270318 1.366925 0.000000 4 C 2.847833 2.394577 1.444493 0.000000 5 C 6.581401 6.197080 4.959710 3.908549 0.000000 6 C 5.236664 4.913072 3.787204 2.539245 1.532075 7 C 4.173560 3.662555 2.406066 1.521088 2.553990 8 C 2.416971 1.510197 2.372616 3.600402 7.285352 9 H 2.580457 2.144758 3.300556 4.459783 8.245056 10 H 3.136823 2.145092 2.566088 3.965455 7.319726 11 H 3.103962 2.146108 2.712663 3.707373 7.306374 12 H 3.299885 2.777385 2.068777 1.098539 4.225280 13 H 2.509181 2.560369 2.080488 1.094991 4.244077 14 H 4.226640 3.831211 2.638635 2.141917 2.795270 15 H 4.723558 3.960849 2.608201 2.145590 2.792998 16 H 5.511255 5.127276 4.078008 2.767785 2.162040 17 H 5.094193 5.029196 4.098230 2.765700 2.162350 18 H 7.373991 7.072235 5.892971 4.716438 1.095635 19 H 6.991211 6.428861 5.111545 4.234415 1.096741 20 H 6.665803 6.351322 5.128871 4.233689 1.096636 6 7 8 9 10 6 C 0.000000 7 C 1.534476 0.000000 8 C 6.073502 4.746459 0.000000 9 H 6.984320 5.695689 1.090779 0.000000 10 H 6.275025 4.827074 1.094963 1.793122 0.000000 11 H 6.074538 4.858736 1.096080 1.789162 1.761638 12 H 2.797395 2.172057 3.729464 4.586096 4.239075 13 H 2.822964 2.175104 3.990749 4.655697 4.493212 14 H 2.171192 1.097760 4.971664 5.859507 4.919048 15 H 2.170264 1.098073 4.742886 5.782885 4.658521 16 H 1.099263 2.164733 6.171562 7.088091 6.471705 17 H 1.098927 2.164031 6.349775 7.151881 6.662106 18 H 2.183000 3.507474 8.201922 9.140276 8.309828 19 H 2.182656 2.820931 7.336636 8.359395 7.264731 20 H 2.182285 2.821241 7.489342 8.415013 7.437375 11 12 13 14 15 11 H 0.000000 12 H 3.521095 0.000000 13 H 4.247773 1.780657 0.000000 14 H 5.301236 3.066146 2.496632 0.000000 15 H 4.725056 2.513111 3.068928 1.761302 0.000000 16 H 5.983157 2.573780 3.152993 3.075499 2.522033 17 H 6.447963 3.115851 2.601848 2.521881 3.074352 18 H 8.173236 4.904543 4.930490 3.801208 3.798831 19 H 7.269960 4.449668 4.802751 3.156055 2.613554 20 H 7.660732 4.786386 4.458218 2.616563 3.154456 16 17 18 19 20 16 H 0.000000 17 H 1.757166 0.000000 18 H 2.501618 2.502635 0.000000 19 H 2.528064 3.082320 1.770815 0.000000 20 H 3.081896 2.527469 1.770661 1.769775 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8615113 0.6969068 0.6602494 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3495389630 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000216 -0.036776 0.009455 Rot= 0.999990 0.004356 -0.000325 -0.000311 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.324642531 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002469887 0.007720809 -0.005618883 2 6 -0.002930198 -0.015068619 0.008159304 3 8 -0.001082241 0.014824769 -0.002101006 4 6 0.001502349 -0.007531705 -0.000420083 5 6 -0.000010558 0.000004061 -0.000012833 6 6 0.000014458 0.000001716 -0.000001453 7 6 -0.000028133 0.000007456 -0.000002534 8 6 0.000039571 0.000039389 0.000018087 9 1 0.000003471 -0.000011558 0.000003600 10 1 -0.000007183 -0.000000779 0.000000608 11 1 -0.000005366 -0.000000520 -0.000009035 12 1 0.000019161 0.000012005 -0.000013416 13 1 0.000007867 0.000009463 -0.000006630 14 1 -0.000003350 -0.000004006 0.000001952 15 1 -0.000002943 -0.000001447 0.000000737 16 1 0.000003795 0.000000427 -0.000000543 17 1 0.000002989 0.000000463 -0.000003900 18 1 0.000003868 -0.000000563 0.000003224 19 1 0.000000602 0.000000295 0.000001990 20 1 0.000001956 -0.000001656 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.015068619 RMS 0.003376468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011665939 RMS 0.001549639 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-05 DEPred=-3.17D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 1.1170D+00 2.0185D-01 Trust test= 9.88D-01 RLast= 6.73D-02 DXMaxT set to 6.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00085 0.00234 0.00238 0.00256 Eigenvalues --- 0.03401 0.03481 0.04003 0.04172 0.04734 Eigenvalues --- 0.05390 0.05426 0.05477 0.06218 0.06316 Eigenvalues --- 0.06728 0.08243 0.08529 0.11243 0.11947 Eigenvalues --- 0.12477 0.13220 0.14338 0.15669 0.15857 Eigenvalues --- 0.16018 0.16197 0.16375 0.20129 0.21369 Eigenvalues --- 0.21941 0.24006 0.24770 0.26878 0.28045 Eigenvalues --- 0.29379 0.31161 0.33624 0.34027 0.34310 Eigenvalues --- 0.34540 0.34614 0.34791 0.34813 0.34815 Eigenvalues --- 0.34823 0.34844 0.34905 0.34988 0.35169 Eigenvalues --- 0.36847 0.44610 0.898581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.76103224D-07 EMin= 5.48851337D-04 Quartic linear search produced a step of 0.00368. Iteration 1 RMS(Cart)= 0.00315284 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28381 -0.00000 -0.00000 -0.00001 -0.00001 2.28379 R2 2.58311 -0.00002 0.00001 0.00004 0.00005 2.58317 R3 2.85386 -0.00001 -0.00000 -0.00010 -0.00010 2.85376 R4 2.72970 -0.00002 -0.00000 -0.00008 -0.00008 2.72961 R5 2.87444 -0.00002 0.00000 -0.00011 -0.00011 2.87433 R6 2.07594 0.00001 0.00000 0.00006 0.00006 2.07600 R7 2.06923 0.00000 0.00000 -0.00001 -0.00001 2.06922 R8 2.89520 -0.00001 0.00000 -0.00003 -0.00003 2.89518 R9 2.07045 0.00000 -0.00000 0.00000 0.00000 2.07045 R10 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R11 2.07234 0.00000 -0.00000 0.00000 0.00000 2.07234 R12 2.89974 0.00002 -0.00000 0.00009 0.00009 2.89983 R13 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 R14 2.07667 0.00000 -0.00000 0.00001 0.00001 2.07668 R15 2.07447 0.00000 -0.00000 0.00002 0.00002 2.07449 R16 2.07506 0.00000 -0.00000 -0.00001 -0.00001 2.07505 R17 2.06127 -0.00000 0.00000 0.00003 0.00004 2.06131 R18 2.06918 0.00000 0.00000 -0.00012 -0.00012 2.06906 R19 2.07129 -0.00000 -0.00000 0.00010 0.00010 2.07139 A1 2.15611 -0.00046 -0.00001 -0.00027 -0.00029 2.15582 A2 2.18393 0.00078 0.00001 0.00031 0.00033 2.18426 A3 1.93746 0.00015 0.00001 0.00008 0.00009 1.93755 A4 2.03810 -0.00003 0.00000 -0.00020 -0.00020 2.03790 A5 1.89237 -0.00001 0.00001 -0.00015 -0.00014 1.89223 A6 1.88687 0.00002 0.00000 0.00023 0.00023 1.88710 A7 1.90674 0.00001 -0.00000 0.00014 0.00014 1.90688 A8 1.93722 -0.00001 -0.00000 -0.00008 -0.00008 1.93713 A9 1.94523 0.00000 -0.00001 0.00004 0.00003 1.94526 A10 1.89438 -0.00001 0.00000 -0.00017 -0.00017 1.89421 A11 1.94201 0.00001 -0.00000 0.00005 0.00005 1.94206 A12 1.94037 -0.00000 -0.00000 0.00000 0.00000 1.94037 A13 1.93996 0.00000 -0.00000 -0.00002 -0.00002 1.93994 A14 1.88053 -0.00000 0.00000 -0.00001 -0.00001 1.88052 A15 1.88043 -0.00000 0.00000 -0.00002 -0.00001 1.88041 A16 1.87768 -0.00000 0.00000 -0.00001 -0.00001 1.87767 A17 1.96849 -0.00000 -0.00000 0.00000 0.00000 1.96849 A18 1.90938 -0.00000 -0.00000 -0.00006 -0.00006 1.90932 A19 1.91014 -0.00000 -0.00000 -0.00001 -0.00001 1.91014 A20 1.91017 0.00000 0.00000 0.00006 0.00006 1.91024 A21 1.90956 0.00000 0.00000 0.00003 0.00003 1.90959 A22 1.85249 -0.00000 0.00000 -0.00003 -0.00003 1.85246 A23 1.96188 -0.00000 0.00000 -0.00001 -0.00001 1.96187 A24 1.89664 -0.00000 -0.00000 -0.00006 -0.00006 1.89658 A25 1.90130 -0.00000 -0.00000 0.00001 0.00001 1.90131 A26 1.92053 0.00000 0.00000 0.00006 0.00006 1.92060 A27 1.91894 0.00000 0.00000 0.00002 0.00002 1.91896 A28 1.86165 -0.00000 0.00000 -0.00003 -0.00003 1.86161 A29 1.92073 -0.00001 0.00000 0.00002 0.00003 1.92075 A30 1.91685 0.00001 -0.00001 0.00061 0.00061 1.91746 A31 1.91710 0.00000 0.00000 -0.00060 -0.00060 1.91650 A32 1.92412 -0.00001 -0.00000 0.00037 0.00036 1.92448 A33 1.91634 0.00000 0.00000 -0.00065 -0.00064 1.91570 A34 1.86804 0.00000 -0.00000 0.00024 0.00024 1.86829 D1 0.81681 -0.01167 0.00000 0.00000 -0.00000 0.81681 D2 -2.43407 -0.00704 0.00007 0.00122 0.00129 -2.43278 D3 0.05596 0.00232 -0.00003 0.01062 0.01059 0.06655 D4 2.17729 0.00231 -0.00003 0.01149 0.01146 2.18875 D5 -2.05586 0.00232 -0.00004 0.01179 0.01176 -2.04410 D6 -2.97424 -0.00230 -0.00010 0.00942 0.00932 -2.96492 D7 -0.85290 -0.00231 -0.00010 0.01029 0.01019 -0.84272 D8 1.19713 -0.00230 -0.00011 0.01059 0.01049 1.20762 D9 -2.86215 -0.00000 0.00009 -0.00230 -0.00222 -2.86436 D10 1.31940 0.00001 0.00009 -0.00226 -0.00218 1.31722 D11 -0.73903 -0.00000 0.00008 -0.00227 -0.00219 -0.74122 D12 -3.10452 -0.00000 0.00001 -0.00028 -0.00027 -3.10479 D13 1.04863 -0.00000 0.00001 -0.00031 -0.00030 1.04833 D14 -0.97325 -0.00000 0.00001 -0.00025 -0.00024 -0.97349 D15 -1.03448 0.00001 0.00001 -0.00013 -0.00012 -1.03460 D16 3.11868 0.00001 0.00001 -0.00016 -0.00016 3.11852 D17 1.09680 0.00001 0.00001 -0.00010 -0.00009 1.09671 D18 1.07934 -0.00001 0.00001 -0.00038 -0.00037 1.07897 D19 -1.05069 -0.00001 0.00001 -0.00041 -0.00040 -1.05109 D20 -3.07257 -0.00000 0.00001 -0.00035 -0.00034 -3.07290 D21 -3.14100 0.00000 -0.00000 0.00017 0.00017 -3.14083 D22 -1.01073 0.00000 -0.00000 0.00021 0.00021 -1.01052 D23 1.01216 -0.00000 -0.00000 0.00013 0.00013 1.01229 D24 -1.04480 0.00000 -0.00000 0.00019 0.00019 -1.04461 D25 1.08547 0.00000 -0.00000 0.00023 0.00023 1.08570 D26 3.10835 -0.00000 -0.00000 0.00015 0.00015 3.10850 D27 1.04640 0.00000 -0.00000 0.00017 0.00017 1.04657 D28 -3.10651 0.00000 -0.00000 0.00021 0.00021 -3.10630 D29 -1.08363 -0.00000 -0.00000 0.00013 0.00013 -1.08350 D30 -3.14029 0.00000 -0.00000 0.00002 0.00002 -3.14027 D31 -1.02387 -0.00000 -0.00000 -0.00002 -0.00002 -1.02389 D32 1.02165 0.00000 0.00000 -0.00000 -0.00000 1.02165 D33 1.01307 0.00000 -0.00000 0.00005 0.00005 1.01313 D34 3.12949 -0.00000 -0.00000 0.00002 0.00001 3.12950 D35 -1.10817 0.00000 0.00000 0.00003 0.00003 -1.10815 D36 -1.00993 0.00000 -0.00000 0.00004 0.00004 -1.00989 D37 1.10648 -0.00000 -0.00000 0.00000 0.00000 1.10648 D38 -3.13118 0.00000 0.00000 0.00001 0.00001 -3.13116 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013888 0.001800 NO RMS Displacement 0.003153 0.001200 NO Predicted change in Energy=-1.597197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.084320 -1.117806 0.302093 2 6 0 0.129621 -0.419154 1.287172 3 8 0 1.262479 -0.233052 2.029170 4 6 0 2.475199 0.061753 1.301961 5 6 0 6.196453 -0.038724 2.493030 6 6 0 4.998044 0.180919 1.564170 7 6 0 3.658585 -0.157560 2.232034 8 6 0 -1.062452 0.233142 1.945966 9 1 0 -1.981111 -0.072222 1.443315 10 1 0 -1.099699 -0.043065 3.004801 11 1 0 -0.960703 1.323644 1.901771 12 1 0 2.426903 1.106662 0.966267 13 1 0 2.533676 -0.584713 0.420116 14 1 0 3.656724 -1.204533 2.562103 15 1 0 3.523005 0.456583 3.132146 16 1 0 4.984707 1.226988 1.226608 17 1 0 5.119756 -0.430539 0.659208 18 1 0 7.138474 0.210783 1.992266 19 1 0 6.120399 0.584847 3.392042 20 1 0 6.258005 -1.083953 2.819096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208531 0.000000 3 O 2.270164 1.366954 0.000000 4 C 2.847350 2.394415 1.444449 0.000000 5 C 6.582006 6.197199 4.959539 3.908513 0.000000 6 C 5.236813 4.913080 3.787089 2.539232 1.532061 7 C 4.173982 3.662620 2.405863 1.521032 2.554019 8 C 2.417119 1.510146 2.372671 3.599874 7.284566 9 H 2.581015 2.144746 3.299996 4.460564 8.244731 10 H 3.140318 2.145442 2.562779 3.961129 7.314080 11 H 3.100277 2.145667 2.716997 3.709118 7.309618 12 H 3.298042 2.776436 2.068931 1.098570 4.225213 13 H 2.509475 2.560991 2.080544 1.094984 4.243939 14 H 4.228149 3.831804 2.638219 2.141831 2.795373 15 H 4.723607 3.960543 2.608089 2.145546 2.793049 16 H 5.510588 5.126920 4.078088 2.767866 2.161985 17 H 5.094653 5.029504 4.098095 2.765713 2.162336 18 H 7.374478 7.072340 5.892849 4.716446 1.095638 19 H 6.991500 6.428679 5.111337 4.234330 1.096744 20 H 6.667146 6.351837 5.128673 4.233670 1.096636 6 7 8 9 10 6 C 0.000000 7 C 1.534523 0.000000 8 C 6.072735 4.745807 0.000000 9 H 6.984790 5.695221 1.090798 0.000000 10 H 6.269614 4.821986 1.094901 1.793314 0.000000 11 H 6.076714 4.862187 1.096130 1.788815 1.761786 12 H 2.797365 2.171973 3.728062 4.587802 4.232542 13 H 2.822793 2.175070 3.991146 4.657562 4.491703 14 H 2.171287 1.097771 4.971635 5.858242 4.916152 15 H 2.170318 1.098069 4.741663 5.781616 4.651372 16 H 1.099266 2.164822 6.170360 7.089255 6.464906 17 H 1.098931 2.164098 6.349482 7.153009 6.658346 18 H 2.183025 3.507533 8.201088 9.140475 8.304045 19 H 2.182649 2.820871 7.335407 8.358454 7.257689 20 H 2.182256 2.821316 7.489071 8.414238 7.433286 11 12 13 14 15 11 H 0.000000 12 H 3.521096 0.000000 13 H 4.248272 1.780571 0.000000 14 H 5.305502 3.066068 2.496702 0.000000 15 H 4.729615 2.512981 3.068905 1.761288 0.000000 16 H 5.984404 2.573833 3.152815 3.075610 2.522137 17 H 6.449271 3.115884 2.601681 2.522011 3.074414 18 H 8.175776 4.904506 4.930379 3.801370 3.798863 19 H 7.273839 4.449561 4.802583 3.156006 2.613514 20 H 7.664708 4.786346 4.458135 2.616724 3.154596 16 17 18 19 20 16 H 0.000000 17 H 1.757150 0.000000 18 H 2.501523 2.502710 0.000000 19 H 2.528092 3.082317 1.770811 0.000000 20 H 3.081842 2.527385 1.770654 1.769772 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8606320 0.6969687 0.6602774 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3564461968 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000117 0.003109 -0.000564 Rot= 1.000000 -0.000509 0.000035 -0.000010 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.324642605 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002403047 0.007716863 -0.005583723 2 6 -0.002843436 -0.015068544 0.008079319 3 8 -0.001101633 0.014865160 -0.002048032 4 6 0.001523070 -0.007506341 -0.000454727 5 6 -0.000005615 -0.000004518 -0.000002358 6 6 0.000006421 -0.000000654 0.000003078 7 6 0.000009724 -0.000000019 -0.000003526 8 6 -0.000004462 -0.000010439 0.000017857 9 1 0.000005861 0.000004758 -0.000008747 10 1 -0.000002930 0.000002369 -0.000002359 11 1 0.000005754 0.000002929 0.000005587 12 1 -0.000000671 0.000000659 -0.000002043 13 1 0.000001397 -0.000002130 -0.000006360 14 1 0.000008596 0.000001047 -0.000000630 15 1 -0.000000234 0.000001058 0.000000801 16 1 -0.000007782 -0.000000360 0.000001839 17 1 -0.000001434 -0.000000692 0.000000029 18 1 0.000000543 -0.000000142 0.000000229 19 1 0.000000498 0.000000272 0.000000657 20 1 0.000003285 -0.000001277 0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.015068544 RMS 0.003371888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011657212 RMS 0.001548545 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.42D-08 DEPred=-1.60D-07 R= 4.64D-01 Trust test= 4.64D-01 RLast= 2.65D-02 DXMaxT set to 6.64D-01 ITU= 0 1 0 Eigenvalues --- 0.00057 0.00106 0.00234 0.00238 0.00256 Eigenvalues --- 0.03401 0.03481 0.03997 0.04172 0.04733 Eigenvalues --- 0.05390 0.05420 0.05435 0.06251 0.06311 Eigenvalues --- 0.06732 0.08243 0.08554 0.11231 0.11944 Eigenvalues --- 0.12476 0.13241 0.14344 0.15675 0.15849 Eigenvalues --- 0.16021 0.16200 0.16391 0.20079 0.21176 Eigenvalues --- 0.21849 0.24020 0.24605 0.26877 0.28044 Eigenvalues --- 0.29393 0.31242 0.33434 0.34041 0.34312 Eigenvalues --- 0.34524 0.34606 0.34791 0.34813 0.34816 Eigenvalues --- 0.34824 0.34843 0.34905 0.34988 0.35144 Eigenvalues --- 0.36776 0.44495 0.898531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.04530371D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52128 0.47872 Iteration 1 RMS(Cart)= 0.00170110 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28379 -0.00000 0.00001 -0.00001 0.00000 2.28379 R2 2.58317 0.00000 -0.00003 0.00005 0.00002 2.58319 R3 2.85376 0.00000 0.00005 -0.00004 0.00000 2.85376 R4 2.72961 -0.00001 0.00004 -0.00009 -0.00005 2.72956 R5 2.87433 0.00001 0.00005 0.00001 0.00006 2.87439 R6 2.07600 0.00000 -0.00003 0.00003 0.00001 2.07600 R7 2.06922 0.00001 0.00001 0.00000 0.00001 2.06923 R8 2.89518 0.00000 0.00001 -0.00001 0.00000 2.89518 R9 2.07045 0.00000 -0.00000 0.00000 0.00000 2.07046 R10 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07234 0.00000 -0.00000 0.00001 0.00001 2.07235 R12 2.89983 -0.00001 -0.00004 0.00003 -0.00001 2.89981 R13 2.07731 -0.00000 -0.00000 0.00000 -0.00000 2.07731 R14 2.07668 0.00000 -0.00000 0.00001 0.00000 2.07668 R15 2.07449 -0.00000 -0.00001 0.00000 -0.00001 2.07448 R16 2.07505 0.00000 0.00000 0.00000 0.00001 2.07506 R17 2.06131 -0.00000 -0.00002 0.00000 -0.00002 2.06129 R18 2.06906 -0.00000 0.00006 -0.00001 0.00005 2.06911 R19 2.07139 0.00000 -0.00005 0.00000 -0.00004 2.07134 A1 2.15582 -0.00037 0.00014 -0.00017 -0.00003 2.15578 A2 2.18426 0.00070 -0.00016 0.00023 0.00007 2.18433 A3 1.93755 0.00014 -0.00004 -0.00003 -0.00008 1.93747 A4 2.03790 -0.00000 0.00010 0.00003 0.00013 2.03802 A5 1.89223 0.00001 0.00007 0.00011 0.00018 1.89241 A6 1.88710 -0.00001 -0.00011 0.00002 -0.00009 1.88701 A7 1.90688 -0.00000 -0.00007 0.00003 -0.00003 1.90685 A8 1.93713 -0.00000 0.00004 -0.00008 -0.00004 1.93709 A9 1.94526 -0.00001 -0.00001 -0.00006 -0.00007 1.94519 A10 1.89421 -0.00000 0.00008 -0.00002 0.00006 1.89427 A11 1.94206 -0.00000 -0.00002 0.00003 0.00000 1.94206 A12 1.94037 -0.00000 -0.00000 -0.00000 -0.00001 1.94037 A13 1.93994 0.00001 0.00001 0.00003 0.00004 1.93997 A14 1.88052 -0.00000 0.00001 -0.00002 -0.00001 1.88051 A15 1.88041 -0.00000 0.00001 -0.00002 -0.00001 1.88040 A16 1.87767 -0.00000 0.00000 -0.00002 -0.00001 1.87766 A17 1.96849 0.00000 -0.00000 0.00002 0.00001 1.96851 A18 1.90932 0.00001 0.00003 0.00001 0.00004 1.90936 A19 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91013 A20 1.91024 -0.00001 -0.00003 -0.00002 -0.00005 1.91018 A21 1.90959 -0.00000 -0.00002 0.00000 -0.00001 1.90958 A22 1.85246 0.00000 0.00002 -0.00001 0.00001 1.85247 A23 1.96187 0.00000 0.00000 -0.00001 -0.00000 1.96187 A24 1.89658 0.00001 0.00003 0.00002 0.00005 1.89662 A25 1.90131 -0.00000 -0.00001 0.00001 0.00000 1.90132 A26 1.92060 -0.00001 -0.00003 -0.00002 -0.00005 1.92055 A27 1.91896 0.00000 -0.00001 0.00001 -0.00000 1.91896 A28 1.86161 0.00000 0.00001 -0.00000 0.00001 1.86163 A29 1.92075 -0.00001 -0.00001 -0.00004 -0.00005 1.92070 A30 1.91746 0.00001 -0.00029 0.00008 -0.00022 1.91725 A31 1.91650 -0.00000 0.00029 -0.00006 0.00023 1.91673 A32 1.92448 0.00000 -0.00017 -0.00000 -0.00018 1.92431 A33 1.91570 0.00000 0.00031 -0.00001 0.00029 1.91599 A34 1.86829 -0.00000 -0.00012 0.00004 -0.00008 1.86821 D1 0.81681 -0.01166 0.00000 0.00000 -0.00000 0.81681 D2 -2.43278 -0.00706 -0.00062 0.00022 -0.00039 -2.43317 D3 0.06655 0.00229 -0.00507 0.00027 -0.00480 0.06174 D4 2.18875 0.00230 -0.00549 0.00029 -0.00520 2.18355 D5 -2.04410 0.00230 -0.00563 0.00035 -0.00528 -2.04938 D6 -2.96492 -0.00231 -0.00446 0.00006 -0.00440 -2.96932 D7 -0.84272 -0.00231 -0.00488 0.00008 -0.00479 -0.84751 D8 1.20762 -0.00231 -0.00502 0.00014 -0.00488 1.20274 D9 -2.86436 0.00000 0.00106 0.00203 0.00309 -2.86128 D10 1.31722 -0.00000 0.00104 0.00205 0.00309 1.32031 D11 -0.74122 0.00000 0.00105 0.00204 0.00309 -0.73813 D12 -3.10479 -0.00000 0.00013 0.00013 0.00026 -3.10454 D13 1.04833 0.00000 0.00015 0.00014 0.00029 1.04862 D14 -0.97349 -0.00000 0.00011 0.00014 0.00025 -0.97324 D15 -1.03460 0.00000 0.00006 0.00018 0.00024 -1.03436 D16 3.11852 0.00000 0.00007 0.00019 0.00027 3.11879 D17 1.09671 0.00000 0.00004 0.00019 0.00023 1.09694 D18 1.07897 -0.00000 0.00018 0.00005 0.00023 1.07920 D19 -1.05109 0.00000 0.00019 0.00007 0.00026 -1.05083 D20 -3.07290 -0.00000 0.00016 0.00006 0.00022 -3.07268 D21 -3.14083 0.00000 -0.00008 0.00001 -0.00007 -3.14090 D22 -1.01052 -0.00000 -0.00010 -0.00000 -0.00010 -1.01062 D23 1.01229 0.00000 -0.00006 -0.00000 -0.00007 1.01222 D24 -1.04461 0.00000 -0.00009 0.00000 -0.00009 -1.04470 D25 1.08570 -0.00000 -0.00011 -0.00001 -0.00012 1.08558 D26 3.10850 0.00000 -0.00007 -0.00001 -0.00008 3.10842 D27 1.04657 0.00000 -0.00008 -0.00000 -0.00008 1.04649 D28 -3.10630 -0.00000 -0.00010 -0.00001 -0.00011 -3.10642 D29 -1.08350 0.00000 -0.00006 -0.00001 -0.00008 -1.08357 D30 -3.14027 0.00000 -0.00001 0.00012 0.00011 -3.14016 D31 -1.02389 0.00000 0.00001 0.00012 0.00013 -1.02376 D32 1.02165 0.00000 0.00000 0.00011 0.00011 1.02176 D33 1.01313 -0.00000 -0.00002 0.00011 0.00008 1.01321 D34 3.12950 0.00000 -0.00001 0.00011 0.00010 3.12961 D35 -1.10815 -0.00000 -0.00001 0.00010 0.00009 -1.10806 D36 -1.00989 -0.00000 -0.00002 0.00013 0.00011 -1.00978 D37 1.10648 0.00000 -0.00000 0.00013 0.00013 1.10661 D38 -3.13116 0.00000 -0.00001 0.00012 0.00011 -3.13105 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006428 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-1.281611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.085556 -1.121207 0.304940 2 6 0 0.129881 -0.419832 1.288127 3 8 0 1.262336 -0.230732 2.030002 4 6 0 2.475116 0.063145 1.302572 5 6 0 6.196724 -0.039400 2.492454 6 6 0 4.998112 0.181047 1.564044 7 6 0 3.658699 -0.156836 2.232286 8 6 0 -1.063012 0.232800 1.945107 9 1 0 -1.980835 -0.071234 1.440146 10 1 0 -1.102778 -0.044985 3.003463 11 1 0 -0.960192 1.323257 1.902872 12 1 0 2.427408 1.108065 0.966819 13 1 0 2.532959 -0.583472 0.420788 14 1 0 3.656485 -1.203833 2.562262 15 1 0 3.523695 0.457302 3.132494 16 1 0 4.985161 1.227182 1.226676 17 1 0 5.119189 -0.430317 0.658932 18 1 0 7.138713 0.209629 1.991389 19 1 0 6.121349 0.584117 3.391561 20 1 0 6.257817 -1.084697 2.818398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208532 0.000000 3 O 2.270154 1.366964 0.000000 4 C 2.847447 2.394493 1.444421 0.000000 5 C 6.580418 6.196911 4.959703 3.908542 0.000000 6 C 5.235878 4.912928 3.787176 2.539248 1.532061 7 C 4.172772 3.662398 2.406021 1.521062 2.554026 8 C 2.417165 1.510147 2.372617 3.599997 7.285427 9 H 2.580912 2.144704 3.300232 4.460099 8.245049 10 H 3.138856 2.145306 2.564351 3.963086 7.317370 11 H 3.101995 2.145816 2.714899 3.708043 7.309302 12 H 3.300304 2.777829 2.068846 1.098573 4.225160 13 H 2.508458 2.560046 2.080499 1.094989 4.243936 14 H 4.225383 3.830797 2.638593 2.141888 2.795281 15 H 4.723087 3.960937 2.608183 2.145575 2.793107 16 H 5.510958 5.127394 4.078022 2.767864 2.162015 17 H 5.093142 5.028835 4.098167 2.765664 2.162337 18 H 7.373077 7.072094 5.892980 4.716467 1.095639 19 H 6.990434 6.428844 5.111539 4.234419 1.096744 20 H 6.664504 6.351013 5.128903 4.233686 1.096639 6 7 8 9 10 6 C 0.000000 7 C 1.534516 0.000000 8 C 6.073312 4.746456 0.000000 9 H 6.984605 5.695539 1.090789 0.000000 10 H 6.272471 4.824821 1.094926 1.793218 0.000000 11 H 6.076252 4.861414 1.096108 1.788975 1.761737 12 H 2.797241 2.171971 3.729097 4.587744 4.235523 13 H 2.822854 2.175048 3.990094 4.655729 4.492078 14 H 2.171243 1.097767 4.971764 5.858438 4.918147 15 H 2.170313 1.098073 4.743223 5.783013 4.655448 16 H 1.099265 2.164776 6.171331 7.089185 6.468260 17 H 1.098933 2.164085 6.349297 7.151893 6.660194 18 H 2.183028 3.507538 8.201888 9.140509 8.307304 19 H 2.182646 2.820917 7.336941 8.359599 7.261846 20 H 2.182285 2.821323 7.489524 8.414397 7.435968 11 12 13 14 15 11 H 0.000000 12 H 3.521127 0.000000 13 H 4.246679 1.780614 0.000000 14 H 5.304213 3.066095 2.496611 0.000000 15 H 4.729386 2.513063 3.068895 1.761296 0.000000 16 H 5.984454 2.573677 3.152969 3.075549 2.522051 17 H 6.448354 3.115621 2.601683 2.522002 3.074406 18 H 8.175589 4.904419 4.930392 3.801274 3.798923 19 H 7.273978 4.449618 4.802635 3.155956 2.613619 20 H 7.663947 4.786291 4.458063 2.616626 3.154653 16 17 18 19 20 16 H 0.000000 17 H 1.757156 0.000000 18 H 2.501597 2.502689 0.000000 19 H 2.528079 3.082315 1.770806 0.000000 20 H 3.081885 2.527446 1.770650 1.769767 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8611651 0.6969645 0.6603289 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3572739542 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000054 -0.003413 0.000740 Rot= 1.000000 0.000512 -0.000028 -0.000004 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.324642732 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002384772 0.007712033 -0.005604451 2 6 -0.002811417 -0.015046946 0.008126885 3 8 -0.001116702 0.014842254 -0.002074413 4 6 0.001546582 -0.007504131 -0.000446612 5 6 -0.000003336 0.000000320 -0.000000464 6 6 0.000002165 0.000000328 0.000000122 7 6 0.000000154 -0.000001493 -0.000000411 8 6 -0.000002084 -0.000000318 0.000000838 9 1 -0.000000198 -0.000000365 -0.000000578 10 1 -0.000000330 0.000000135 -0.000000905 11 1 0.000000637 -0.000000445 0.000000053 12 1 -0.000000796 0.000000197 -0.000000789 13 1 0.000000368 -0.000000986 -0.000000484 14 1 0.000000730 -0.000000579 -0.000000199 15 1 0.000000438 -0.000000009 -0.000000096 16 1 -0.000000126 0.000000298 0.000000674 17 1 -0.000000904 -0.000000146 0.000000093 18 1 -0.000000315 0.000000163 -0.000000076 19 1 0.000000253 -0.000000010 0.000000857 20 1 0.000000109 -0.000000298 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.015046946 RMS 0.003370656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011651627 RMS 0.001547801 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-07 DEPred=-1.28D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.32D-02 DXMaxT set to 6.64D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00060 0.00105 0.00234 0.00238 0.00257 Eigenvalues --- 0.03401 0.03481 0.03993 0.04172 0.04734 Eigenvalues --- 0.05390 0.05408 0.05435 0.06245 0.06301 Eigenvalues --- 0.06728 0.08242 0.08539 0.11241 0.11943 Eigenvalues --- 0.12489 0.13234 0.14345 0.15664 0.15848 Eigenvalues --- 0.16023 0.16199 0.16358 0.20021 0.21208 Eigenvalues --- 0.21814 0.24060 0.24588 0.26870 0.28067 Eigenvalues --- 0.29396 0.31233 0.33263 0.34040 0.34311 Eigenvalues --- 0.34536 0.34606 0.34791 0.34814 0.34815 Eigenvalues --- 0.34824 0.34843 0.34906 0.34988 0.35139 Eigenvalues --- 0.36843 0.44406 0.898381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.18249993D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.73169 0.14040 0.12791 Iteration 1 RMS(Cart)= 0.00030392 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28379 -0.00000 0.00000 -0.00001 -0.00000 2.28379 R2 2.58319 0.00000 -0.00001 0.00001 -0.00000 2.58319 R3 2.85376 0.00000 0.00001 -0.00001 0.00000 2.85377 R4 2.72956 -0.00000 0.00002 -0.00003 -0.00001 2.72955 R5 2.87439 -0.00000 -0.00000 -0.00000 -0.00000 2.87439 R6 2.07600 0.00000 -0.00001 0.00001 -0.00000 2.07600 R7 2.06923 0.00000 -0.00000 0.00001 0.00001 2.06924 R8 2.89518 -0.00000 0.00000 -0.00001 -0.00001 2.89517 R9 2.07046 -0.00000 -0.00000 0.00000 -0.00000 2.07046 R10 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R11 2.07235 0.00000 -0.00000 0.00000 0.00000 2.07235 R12 2.89981 -0.00000 -0.00001 0.00000 -0.00000 2.89981 R13 2.07731 0.00000 -0.00000 -0.00000 -0.00000 2.07731 R14 2.07668 0.00000 -0.00000 0.00000 -0.00000 2.07668 R15 2.07448 0.00000 -0.00000 0.00000 0.00000 2.07448 R16 2.07506 -0.00000 -0.00000 0.00000 -0.00000 2.07506 R17 2.06129 0.00000 -0.00000 0.00000 0.00000 2.06129 R18 2.06911 -0.00000 0.00000 -0.00000 -0.00000 2.06911 R19 2.07134 -0.00000 -0.00000 -0.00000 -0.00000 2.07134 A1 2.15578 -0.00036 0.00005 -0.00005 -0.00000 2.15578 A2 2.18433 0.00068 -0.00006 0.00006 -0.00001 2.18432 A3 1.93747 0.00015 0.00001 0.00000 0.00001 1.93748 A4 2.03802 -0.00000 -0.00001 -0.00001 -0.00002 2.03800 A5 1.89241 0.00000 -0.00003 0.00002 -0.00001 1.89239 A6 1.88701 -0.00000 -0.00001 0.00002 0.00002 1.88703 A7 1.90685 -0.00000 -0.00001 0.00001 0.00000 1.90685 A8 1.93709 0.00000 0.00002 -0.00001 0.00002 1.93711 A9 1.94519 -0.00000 0.00002 -0.00002 -0.00001 1.94518 A10 1.89427 -0.00000 0.00001 -0.00002 -0.00002 1.89425 A11 1.94206 -0.00000 -0.00001 0.00000 -0.00000 1.94206 A12 1.94037 0.00000 0.00000 0.00000 0.00000 1.94037 A13 1.93997 0.00000 -0.00001 0.00001 0.00000 1.93997 A14 1.88051 -0.00000 0.00000 -0.00000 -0.00000 1.88051 A15 1.88040 0.00000 0.00000 -0.00000 -0.00000 1.88040 A16 1.87766 -0.00000 0.00000 -0.00000 0.00000 1.87766 A17 1.96851 -0.00000 -0.00000 -0.00000 -0.00001 1.96850 A18 1.90936 0.00000 -0.00000 0.00000 0.00000 1.90936 A19 1.91013 0.00000 0.00000 0.00001 0.00001 1.91014 A20 1.91018 0.00000 0.00001 -0.00001 0.00000 1.91019 A21 1.90958 -0.00000 -0.00000 -0.00000 -0.00000 1.90958 A22 1.85247 -0.00000 0.00000 0.00000 0.00000 1.85247 A23 1.96187 -0.00000 0.00000 -0.00001 -0.00000 1.96186 A24 1.89662 0.00000 -0.00000 0.00001 0.00001 1.89663 A25 1.90132 0.00000 -0.00000 0.00000 0.00000 1.90132 A26 1.92055 -0.00000 0.00000 -0.00001 -0.00000 1.92055 A27 1.91896 -0.00000 -0.00000 -0.00000 -0.00000 1.91896 A28 1.86163 0.00000 0.00000 0.00000 0.00000 1.86163 A29 1.92070 -0.00000 0.00001 -0.00001 -0.00000 1.92070 A30 1.91725 0.00000 -0.00002 0.00002 0.00000 1.91725 A31 1.91673 -0.00000 0.00002 -0.00002 -0.00000 1.91673 A32 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A33 1.91599 0.00000 0.00000 0.00000 0.00000 1.91600 A34 1.86821 0.00000 -0.00001 0.00001 -0.00000 1.86821 D1 0.81681 -0.01165 0.00000 0.00000 0.00000 0.81681 D2 -2.43317 -0.00706 -0.00006 0.00007 0.00001 -2.43316 D3 0.06174 0.00230 -0.00007 0.00002 -0.00005 0.06170 D4 2.18355 0.00230 -0.00007 0.00003 -0.00005 2.18351 D5 -2.04938 0.00230 -0.00009 0.00004 -0.00005 -2.04943 D6 -2.96932 -0.00230 -0.00001 -0.00005 -0.00006 -2.96937 D7 -0.84751 -0.00230 -0.00002 -0.00004 -0.00006 -0.84757 D8 1.20274 -0.00230 -0.00003 -0.00003 -0.00006 1.20268 D9 -2.86128 0.00000 -0.00054 -0.00001 -0.00055 -2.86183 D10 1.32031 -0.00000 -0.00055 -0.00002 -0.00057 1.31974 D11 -0.73813 -0.00000 -0.00055 -0.00001 -0.00056 -0.73869 D12 -3.10454 -0.00000 -0.00003 0.00001 -0.00002 -3.10456 D13 1.04862 0.00000 -0.00004 0.00002 -0.00002 1.04859 D14 -0.97324 -0.00000 -0.00004 0.00001 -0.00003 -0.97326 D15 -1.03436 0.00000 -0.00005 0.00005 -0.00000 -1.03436 D16 3.11879 0.00000 -0.00005 0.00005 0.00000 3.11879 D17 1.09694 -0.00000 -0.00005 0.00004 -0.00001 1.09693 D18 1.07920 0.00000 -0.00001 -0.00000 -0.00002 1.07919 D19 -1.05083 0.00000 -0.00002 0.00000 -0.00002 -1.05084 D20 -3.07268 -0.00000 -0.00002 -0.00001 -0.00002 -3.07270 D21 -3.14090 -0.00000 -0.00000 0.00000 0.00000 -3.14090 D22 -1.01062 -0.00000 0.00000 -0.00000 -0.00000 -1.01062 D23 1.01222 0.00000 0.00000 0.00001 0.00001 1.01223 D24 -1.04470 -0.00000 -0.00000 0.00000 -0.00000 -1.04470 D25 1.08558 -0.00000 0.00000 -0.00001 -0.00000 1.08558 D26 3.10842 0.00000 0.00000 0.00000 0.00001 3.10843 D27 1.04649 0.00000 0.00000 0.00000 0.00000 1.04649 D28 -3.10642 -0.00000 0.00000 -0.00000 -0.00000 -3.10642 D29 -1.08357 0.00000 0.00000 0.00001 0.00001 -1.08357 D30 -3.14016 -0.00000 -0.00003 0.00001 -0.00002 -3.14018 D31 -1.02376 -0.00000 -0.00003 0.00002 -0.00001 -1.02378 D32 1.02176 -0.00000 -0.00003 0.00001 -0.00002 1.02174 D33 1.01321 -0.00000 -0.00003 0.00001 -0.00001 1.01319 D34 3.12961 0.00000 -0.00003 0.00002 -0.00001 3.12960 D35 -1.10806 0.00000 -0.00003 0.00002 -0.00001 -1.10807 D36 -1.00978 -0.00000 -0.00003 0.00002 -0.00002 -1.00980 D37 1.10661 0.00000 -0.00003 0.00002 -0.00001 1.10660 D38 -3.13105 -0.00000 -0.00003 0.00002 -0.00002 -3.13107 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.320450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2085 -DE/DX = 0.0 ! ! R2 R(2,3) 1.367 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4444 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R7 R(4,13) 1.095 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0949 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.5174 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.1529 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.009 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.7702 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4269 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.118 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2544 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9871 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.4511 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.5335 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2721 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1749 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1523 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7452 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7389 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5818 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7871 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3982 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4426 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4455 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4109 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1385 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4067 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6685 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9373 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0393 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9482 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6633 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.0482 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8502 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8205 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2548 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.7784 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0404 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 46.7999 -DE/DX = -0.0117 ! ! D2 D(8,2,3,4) -139.4103 -DE/DX = -0.0071 ! ! D3 D(1,2,8,9) 3.5377 -DE/DX = 0.0023 ! ! D4 D(1,2,8,10) 125.1082 -DE/DX = 0.0023 ! ! D5 D(1,2,8,11) -117.4211 -DE/DX = 0.0023 ! ! D6 D(3,2,8,9) -170.1293 -DE/DX = -0.0023 ! ! D7 D(3,2,8,10) -48.5587 -DE/DX = -0.0023 ! ! D8 D(3,2,8,11) 68.912 -DE/DX = -0.0023 ! ! D9 D(2,3,4,7) -163.939 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 75.6483 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -42.2917 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -177.8769 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 60.0813 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -55.7623 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.2646 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.6936 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.8499 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.8337 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.208 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.0517 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9604 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9042 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.996 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.857 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1992 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0994 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9593 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9845 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0843 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9179 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6572 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5425 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0526 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3133 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.487 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8564 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4043 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01386576 RMS(Int)= 0.00404491 Iteration 2 RMS(Cart)= 0.00016316 RMS(Int)= 0.00404333 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00404333 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404333 Iteration 1 RMS(Cart)= 0.00522044 RMS(Int)= 0.00152138 Iteration 2 RMS(Cart)= 0.00196429 RMS(Int)= 0.00169030 Iteration 3 RMS(Cart)= 0.00073848 RMS(Int)= 0.00182819 Iteration 4 RMS(Cart)= 0.00027755 RMS(Int)= 0.00188795 Iteration 5 RMS(Cart)= 0.00010430 RMS(Int)= 0.00191140 Iteration 6 RMS(Cart)= 0.00003920 RMS(Int)= 0.00192034 Iteration 7 RMS(Cart)= 0.00001473 RMS(Int)= 0.00192372 Iteration 8 RMS(Cart)= 0.00000553 RMS(Int)= 0.00192499 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00192547 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00192565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068548 -1.170420 0.333744 2 6 0 0.129542 -0.435504 1.291270 3 8 0 1.262450 -0.251324 2.033690 4 6 0 2.471993 0.060630 1.308395 5 6 0 6.196494 -0.037269 2.489543 6 6 0 4.994753 0.189748 1.566782 7 6 0 3.658714 -0.166052 2.232483 8 6 0 -1.054711 0.245702 1.934795 9 1 0 -1.977112 -0.061943 1.440465 10 1 0 -1.093904 -0.004475 3.000060 11 1 0 -0.941156 1.333659 1.864313 12 1 0 2.417372 1.110125 0.988302 13 1 0 2.531952 -0.572447 0.416967 14 1 0 3.663406 -1.217841 2.546857 15 1 0 3.521842 0.433825 3.141986 16 1 0 4.974885 1.240689 1.245021 17 1 0 5.117676 -0.407380 0.652451 18 1 0 7.135984 0.224821 1.990440 19 1 0 6.119181 0.572370 3.397966 20 1 0 6.264474 -1.086914 2.799803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208585 0.000000 3 O 2.271554 1.366964 0.000000 4 C 2.870884 2.394477 1.444424 0.000000 5 C 6.594181 6.196964 4.959678 3.908530 0.000000 6 C 5.257180 4.912956 3.787167 2.539243 1.532059 7 C 4.183689 3.662450 2.406007 1.521062 2.554015 8 C 2.414638 1.510172 2.371930 3.586679 7.277897 9 H 2.576486 2.144714 3.298871 4.452752 8.240692 10 H 3.133682 2.145360 2.558752 3.947352 7.308324 11 H 3.103635 2.145859 2.719695 3.685001 7.294957 12 H 3.338609 2.777576 2.068870 1.098582 4.225162 13 H 2.536309 2.560222 2.080517 1.095000 4.243920 14 H 4.221745 3.831025 2.638576 2.141902 2.795276 15 H 4.731286 3.960882 2.608180 2.145580 2.793094 16 H 5.542204 5.127292 4.078023 2.767856 2.162022 17 H 5.116395 5.028953 4.098163 2.765671 2.162346 18 H 7.391887 7.072136 5.892960 4.716456 1.095644 19 H 7.002638 6.428823 5.111512 4.234403 1.096753 20 H 6.669177 6.351173 5.128877 4.233683 1.096648 6 7 8 9 10 6 C 0.000000 7 C 1.534521 0.000000 8 C 6.060906 4.740731 0.000000 9 H 6.977551 5.692158 1.090794 0.000000 10 H 6.258095 4.816914 1.094950 1.793236 0.000000 11 H 6.052444 4.852163 1.096135 1.789010 1.761777 12 H 2.797253 2.171990 3.701140 4.570524 4.197447 13 H 2.822836 2.175051 3.979614 4.651863 4.487962 14 H 2.171253 1.097777 4.977671 5.863075 4.930482 15 H 2.170325 1.098082 4.736828 5.777496 4.638681 16 H 1.099274 2.164789 6.149944 7.075685 6.439006 17 H 1.098941 2.164096 6.337924 7.146769 6.652618 18 H 2.183022 3.507531 8.190910 9.134179 8.294755 19 H 2.182653 2.820908 7.328868 8.353690 7.247046 20 H 2.182292 2.821316 7.489631 8.415588 7.440262 11 12 13 14 15 11 H 0.000000 12 H 3.478085 0.000000 13 H 4.217883 1.780618 0.000000 14 H 5.308297 3.066125 2.496629 0.000000 15 H 4.728689 2.513083 3.068908 1.761313 0.000000 16 H 5.949093 2.573679 3.152944 3.075570 2.522071 17 H 6.419444 3.115647 2.601666 2.522008 3.074426 18 H 8.153871 4.904420 4.930371 3.801272 3.798916 19 H 7.264986 4.449612 4.802622 3.155959 2.613597 20 H 7.658683 4.786304 4.458061 2.616616 3.154642 16 17 18 19 20 16 H 0.000000 17 H 1.757174 0.000000 18 H 2.501597 2.502691 0.000000 19 H 2.528090 3.082333 1.770820 0.000000 20 H 3.081903 2.527456 1.770663 1.769783 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8418961 0.6960866 0.6605547 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2751160137 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.005787 -0.052927 0.006552 Rot= 0.999985 0.005511 -0.000361 -0.000356 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.323430571 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003741863 0.008466837 -0.006199612 2 6 -0.005472769 -0.017162460 0.010048896 3 8 0.000162069 0.015156242 -0.002751104 4 6 0.001431937 -0.007360122 -0.000243747 5 6 0.000005213 -0.000005744 0.000003315 6 6 0.000014507 0.000016988 0.000001627 7 6 0.000121051 -0.000044842 -0.000107358 8 6 -0.000082613 0.000843672 -0.000603295 9 1 -0.000044385 0.000098079 -0.000028166 10 1 0.000161432 -0.000075048 -0.000077710 11 1 -0.000159848 0.000129449 0.000136891 12 1 0.000132208 0.000077370 -0.000014376 13 1 0.000073477 -0.000176467 -0.000098968 14 1 -0.000038611 0.000023738 -0.000028448 15 1 -0.000048817 0.000010892 -0.000040548 16 1 0.000005672 -0.000000537 0.000003266 17 1 0.000004289 -0.000003150 0.000006320 18 1 -0.000004583 -0.000000650 0.000002935 19 1 -0.000000145 -0.000003169 -0.000005975 20 1 -0.000001948 0.000008921 -0.000003943 ------------------------------------------------------------------- Cartesian Forces: Max 0.017162460 RMS 0.003751651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012401063 RMS 0.001666459 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00060 0.00105 0.00234 0.00238 0.00257 Eigenvalues --- 0.03401 0.03481 0.03996 0.04172 0.04734 Eigenvalues --- 0.05390 0.05408 0.05435 0.06245 0.06302 Eigenvalues --- 0.06727 0.08242 0.08539 0.11240 0.11943 Eigenvalues --- 0.12489 0.13234 0.14343 0.15664 0.15847 Eigenvalues --- 0.16023 0.16199 0.16358 0.20017 0.21197 Eigenvalues --- 0.21812 0.24054 0.24584 0.26870 0.28067 Eigenvalues --- 0.29395 0.31232 0.33251 0.34040 0.34311 Eigenvalues --- 0.34534 0.34606 0.34791 0.34814 0.34815 Eigenvalues --- 0.34824 0.34843 0.34906 0.34987 0.35138 Eigenvalues --- 0.36836 0.44407 0.898381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.77736873D-05 EMin= 5.98727636D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01424460 RMS(Int)= 0.00016638 Iteration 2 RMS(Cart)= 0.00020892 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001569 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000349 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28389 -0.00043 0.00000 -0.00091 -0.00091 2.28299 R2 2.58319 0.00080 0.00000 0.00296 0.00296 2.58615 R3 2.85381 0.00030 0.00000 -0.00025 -0.00025 2.85356 R4 2.72957 0.00007 0.00000 -0.00087 -0.00087 2.72870 R5 2.87439 -0.00006 0.00000 0.00003 0.00003 2.87442 R6 2.07602 0.00007 0.00000 0.00028 0.00028 2.07630 R7 2.06925 0.00019 0.00000 0.00073 0.00073 2.06998 R8 2.89517 -0.00000 0.00000 -0.00004 -0.00004 2.89513 R9 2.07047 -0.00001 0.00000 -0.00001 -0.00001 2.07046 R10 2.07256 -0.00001 0.00000 -0.00001 -0.00001 2.07255 R11 2.07237 -0.00001 0.00000 -0.00003 -0.00003 2.07234 R12 2.89982 0.00002 0.00000 -0.00011 -0.00011 2.89972 R13 2.07733 -0.00000 0.00000 -0.00001 -0.00001 2.07731 R14 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 R15 2.07450 -0.00003 0.00000 -0.00010 -0.00010 2.07440 R16 2.07507 -0.00002 0.00000 -0.00003 -0.00003 2.07504 R17 2.06130 0.00002 0.00000 0.00004 0.00004 2.06134 R18 2.06916 -0.00006 0.00000 0.00017 0.00017 2.06932 R19 2.07139 0.00010 0.00000 -0.00004 -0.00004 2.07136 A1 2.15802 -0.00180 0.00000 -0.00461 -0.00469 2.15333 A2 2.18013 0.00154 0.00000 0.00417 0.00410 2.18423 A3 1.93660 0.00100 0.00000 0.00314 0.00307 1.93967 A4 2.03800 0.00013 0.00000 -0.00083 -0.00083 2.03717 A5 1.89239 0.00011 0.00000 0.00031 0.00031 1.89270 A6 1.88703 0.00007 0.00000 0.00180 0.00180 1.88883 A7 1.90686 -0.00003 0.00000 0.00033 0.00033 1.90719 A8 1.93711 -0.00011 0.00000 -0.00043 -0.00043 1.93668 A9 1.94518 -0.00012 0.00000 -0.00162 -0.00162 1.94356 A10 1.89425 0.00008 0.00000 -0.00027 -0.00028 1.89397 A11 1.94205 0.00000 0.00000 -0.00004 -0.00004 1.94201 A12 1.94037 -0.00000 0.00000 0.00002 0.00002 1.94039 A13 1.93998 -0.00000 0.00000 0.00001 0.00001 1.93998 A14 1.88051 0.00000 0.00000 -0.00000 -0.00000 1.88051 A15 1.88040 0.00000 0.00000 0.00001 0.00001 1.88042 A16 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A17 1.96849 -0.00000 0.00000 -0.00013 -0.00013 1.96836 A18 1.90936 -0.00000 0.00000 0.00000 0.00000 1.90937 A19 1.91014 -0.00000 0.00000 0.00000 0.00000 1.91014 A20 1.91019 0.00000 0.00000 0.00006 0.00006 1.91025 A21 1.90958 0.00000 0.00000 -0.00002 -0.00002 1.90956 A22 1.85247 0.00000 0.00000 0.00010 0.00010 1.85257 A23 1.96186 0.00008 0.00000 0.00028 0.00028 1.96214 A24 1.89663 -0.00005 0.00000 -0.00027 -0.00027 1.89636 A25 1.90131 -0.00006 0.00000 -0.00050 -0.00050 1.90081 A26 1.92055 0.00000 0.00000 0.00022 0.00022 1.92076 A27 1.91896 0.00000 0.00000 0.00011 0.00011 1.91908 A28 1.86163 0.00002 0.00000 0.00014 0.00014 1.86177 A29 1.92068 0.00010 0.00000 0.00110 0.00110 1.92178 A30 1.91727 -0.00035 0.00000 -0.00151 -0.00151 1.91575 A31 1.91673 0.00036 0.00000 0.00058 0.00058 1.91731 A32 1.92430 0.00009 0.00000 -0.00044 -0.00044 1.92386 A33 1.91601 -0.00015 0.00000 0.00094 0.00094 1.91695 A34 1.86821 -0.00004 0.00000 -0.00071 -0.00071 1.86750 D1 0.87964 -0.01240 0.00000 0.00000 0.00000 0.87965 D2 -2.39523 -0.00645 0.00000 0.02158 0.02151 -2.37372 D3 0.04930 0.00288 0.00000 -0.00439 -0.00437 0.04494 D4 2.17110 0.00283 0.00000 -0.00521 -0.00519 2.16591 D5 -2.06183 0.00278 0.00000 -0.00663 -0.00660 -2.06843 D6 -2.95697 -0.00286 0.00000 -0.02549 -0.02552 -2.98249 D7 -0.83518 -0.00291 0.00000 -0.02631 -0.02634 -0.86152 D8 1.21508 -0.00296 0.00000 -0.02773 -0.02776 1.18732 D9 -2.86183 0.00004 0.00000 -0.01490 -0.01490 -2.87672 D10 1.31974 0.00006 0.00000 -0.01560 -0.01560 1.30414 D11 -0.73870 -0.00006 0.00000 -0.01648 -0.01648 -0.75518 D12 -3.10456 -0.00004 0.00000 -0.00098 -0.00098 -3.10554 D13 1.04860 -0.00006 0.00000 -0.00125 -0.00125 1.04734 D14 -0.97326 -0.00003 0.00000 -0.00100 -0.00100 -0.97426 D15 -1.03436 0.00006 0.00000 0.00116 0.00116 -1.03321 D16 3.11879 0.00004 0.00000 0.00089 0.00089 3.11968 D17 1.09693 0.00007 0.00000 0.00114 0.00114 1.09807 D18 1.07918 -0.00001 0.00000 -0.00060 -0.00060 1.07859 D19 -1.05084 -0.00003 0.00000 -0.00087 -0.00087 -1.05171 D20 -3.07270 0.00000 0.00000 -0.00062 -0.00062 -3.07332 D21 -3.14090 -0.00000 0.00000 -0.00006 -0.00006 -3.14096 D22 -1.01062 0.00000 0.00000 -0.00007 -0.00007 -1.01070 D23 1.01223 0.00000 0.00000 0.00005 0.00005 1.01228 D24 -1.04470 -0.00000 0.00000 -0.00008 -0.00008 -1.04478 D25 1.08558 0.00000 0.00000 -0.00009 -0.00009 1.08549 D26 3.10843 0.00000 0.00000 0.00003 0.00003 3.10846 D27 1.04649 -0.00000 0.00000 -0.00006 -0.00006 1.04644 D28 -3.10642 0.00000 0.00000 -0.00007 -0.00007 -3.10648 D29 -1.08356 -0.00000 0.00000 0.00005 0.00005 -1.08351 D30 -3.14018 -0.00001 0.00000 -0.00017 -0.00017 -3.14034 D31 -1.02378 -0.00001 0.00000 -0.00017 -0.00017 -1.02394 D32 1.02175 0.00002 0.00000 0.00020 0.00020 1.02195 D33 1.01320 -0.00000 0.00000 -0.00012 -0.00012 1.01307 D34 3.12960 -0.00001 0.00000 -0.00013 -0.00013 3.12947 D35 -1.10807 0.00002 0.00000 0.00024 0.00024 -1.10782 D36 -1.00981 -0.00001 0.00000 -0.00027 -0.00027 -1.01007 D37 1.10659 -0.00002 0.00000 -0.00027 -0.00027 1.10633 D38 -3.13107 0.00002 0.00000 0.00010 0.00010 -3.13096 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.068857 0.001800 NO RMS Displacement 0.014238 0.001200 NO Predicted change in Energy=-3.484421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.066160 -1.168133 0.330138 2 6 0 0.126123 -0.444760 1.295876 3 8 0 1.263199 -0.271715 2.037492 4 6 0 2.469663 0.047793 1.311273 5 6 0 6.196169 -0.028947 2.487790 6 6 0 4.992225 0.190980 1.566221 7 6 0 3.659033 -0.171906 2.233670 8 6 0 -1.051241 0.253507 1.933414 9 1 0 -1.974069 -0.025505 1.423100 10 1 0 -1.109705 -0.012644 2.994005 11 1 0 -0.912004 1.339563 1.882753 12 1 0 2.409757 1.096839 0.990147 13 1 0 2.533682 -0.585737 0.419977 14 1 0 3.669670 -1.223470 2.548471 15 1 0 3.519706 0.427734 3.142938 16 1 0 4.966201 1.241635 1.243985 17 1 0 5.117406 -0.405990 0.652094 18 1 0 7.133640 0.238034 1.987497 19 1 0 6.116521 0.580746 3.395968 20 1 0 6.270247 -1.078025 2.798525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208104 0.000000 3 O 2.269697 1.368532 0.000000 4 C 2.866693 2.394792 1.443965 0.000000 5 C 6.597743 6.199921 4.959425 3.908570 0.000000 6 C 5.257490 4.914896 3.787059 2.539452 1.532038 7 C 4.186244 3.665428 2.405923 1.521080 2.553835 8 C 2.416638 1.510038 2.375567 3.581361 7.274067 9 H 2.581220 2.145405 3.304239 4.445743 8.239318 10 H 3.132731 2.144210 2.571518 3.955644 7.323408 11 H 3.107403 2.146145 2.711396 3.664824 7.263953 12 H 3.325380 2.772180 2.069895 1.098730 4.224600 13 H 2.536912 2.565817 2.080648 1.095384 4.242602 14 H 4.231944 3.838244 2.637810 2.141678 2.795311 15 H 4.731344 3.960971 2.608268 2.145213 2.793069 16 H 5.536470 5.125717 4.078248 2.768120 2.162001 17 H 5.118555 5.032780 4.097838 2.766040 2.162329 18 H 7.394148 7.074592 5.892743 4.716582 1.095638 19 H 7.004624 6.430157 5.111447 4.234332 1.096748 20 H 6.677705 6.356826 5.128336 4.233653 1.096635 6 7 8 9 10 6 C 0.000000 7 C 1.534463 0.000000 8 C 6.054933 4.738966 0.000000 9 H 6.971126 5.693003 1.090816 0.000000 10 H 6.270054 4.831597 1.095038 1.793051 0.000000 11 H 6.023234 4.827221 1.096116 1.789601 1.761372 12 H 2.796709 2.171809 3.685033 4.545881 4.199168 13 H 2.821630 2.174202 3.980766 4.651874 4.497591 14 H 2.171321 1.097724 4.984652 5.878212 4.950457 15 H 2.170346 1.098066 4.731475 5.774498 4.652693 16 H 1.099267 2.164778 6.136881 7.057271 6.446116 17 H 1.098941 2.164031 6.334739 7.143405 6.664546 18 H 2.182968 3.507357 8.185074 9.128984 8.308347 19 H 2.182644 2.820757 7.322770 8.349694 7.261682 20 H 2.182267 2.821090 7.491700 8.424270 7.459017 11 12 13 14 15 11 H 0.000000 12 H 3.448153 0.000000 13 H 4.209424 1.780874 0.000000 14 H 5.291886 3.065875 2.495528 0.000000 15 H 4.696759 2.512807 3.068205 1.761350 0.000000 16 H 5.913621 2.573093 3.152051 3.075616 2.522063 17 H 6.396504 3.115147 2.600350 2.521995 3.074418 18 H 8.121375 4.903807 4.929029 3.801285 3.798888 19 H 7.229508 4.449093 4.801452 3.156030 2.613597 20 H 7.633354 4.785775 4.456653 2.616616 3.154585 16 17 18 19 20 16 H 0.000000 17 H 1.757232 0.000000 18 H 2.501563 2.502652 0.000000 19 H 2.528051 3.082324 1.770811 0.000000 20 H 3.081874 2.527417 1.770657 1.769771 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8327907 0.6962579 0.6606999 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2760838878 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001913 -0.004823 0.002004 Rot= 1.000000 -0.000457 -0.000109 -0.000279 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.323464085 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002620035 0.007501027 -0.005836678 2 6 -0.003183332 -0.014768430 0.008298307 3 8 -0.001013372 0.014747104 -0.001754914 4 6 0.001590442 -0.007590787 -0.000740420 5 6 0.000018371 0.000001729 -0.000000273 6 6 -0.000012881 -0.000001722 -0.000007429 7 6 -0.000053544 0.000033941 0.000027501 8 6 0.000036052 0.000026334 -0.000017018 9 1 0.000000251 -0.000004355 0.000006597 10 1 0.000002070 -0.000007323 0.000005028 11 1 -0.000007505 0.000001427 -0.000005145 12 1 0.000026028 0.000038920 0.000017701 13 1 -0.000026467 0.000025669 0.000007354 14 1 -0.000013118 -0.000000815 -0.000000165 15 1 0.000003629 -0.000005915 0.000004865 16 1 0.000005072 -0.000000279 -0.000003563 17 1 0.000007690 0.000005804 0.000000099 18 1 0.000003807 -0.000001075 0.000003332 19 1 -0.000002283 -0.000002403 -0.000003990 20 1 -0.000000947 0.000001148 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.014768430 RMS 0.003358056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011674255 RMS 0.001551144 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-3.48D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.1170D+00 1.7711D-01 Trust test= 9.62D-01 RLast= 5.90D-02 DXMaxT set to 6.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00106 0.00234 0.00238 0.00257 Eigenvalues --- 0.03402 0.03480 0.03904 0.04173 0.04734 Eigenvalues --- 0.05390 0.05415 0.05438 0.06233 0.06314 Eigenvalues --- 0.06726 0.08243 0.08539 0.11227 0.11943 Eigenvalues --- 0.12488 0.13220 0.14357 0.15664 0.15851 Eigenvalues --- 0.16023 0.16201 0.16312 0.20065 0.21253 Eigenvalues --- 0.21849 0.24048 0.24663 0.26934 0.28070 Eigenvalues --- 0.29389 0.31260 0.33365 0.34040 0.34317 Eigenvalues --- 0.34592 0.34603 0.34791 0.34814 0.34816 Eigenvalues --- 0.34825 0.34842 0.34907 0.34987 0.35142 Eigenvalues --- 0.37091 0.44362 0.898831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73832276D-06 EMin= 6.18374823D-04 Quartic linear search produced a step of -0.02093. Iteration 1 RMS(Cart)= 0.01965708 RMS(Int)= 0.00020825 Iteration 2 RMS(Cart)= 0.00026473 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28299 0.00004 0.00002 -0.00001 0.00001 2.28299 R2 2.58615 0.00003 -0.00006 0.00040 0.00034 2.58649 R3 2.85356 -0.00002 0.00001 -0.00009 -0.00009 2.85347 R4 2.72870 -0.00002 0.00002 -0.00016 -0.00014 2.72856 R5 2.87442 -0.00003 -0.00000 0.00002 0.00002 2.87445 R6 2.07630 0.00003 -0.00001 0.00021 0.00021 2.07651 R7 2.06998 -0.00002 -0.00002 -0.00021 -0.00022 2.06975 R8 2.89513 0.00001 0.00000 0.00001 0.00002 2.89515 R9 2.07046 0.00000 0.00000 0.00001 0.00001 2.07046 R10 2.07255 -0.00000 0.00000 -0.00001 -0.00001 2.07255 R11 2.07234 -0.00000 0.00000 -0.00001 -0.00001 2.07233 R12 2.89972 0.00002 0.00000 0.00009 0.00009 2.89981 R13 2.07731 0.00000 0.00000 0.00002 0.00002 2.07733 R14 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 R15 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 R16 2.07504 0.00000 0.00000 0.00001 0.00001 2.07506 R17 2.06134 -0.00000 -0.00000 0.00003 0.00002 2.06137 R18 2.06932 0.00001 -0.00000 -0.00009 -0.00010 2.06922 R19 2.07136 0.00000 0.00000 0.00009 0.00010 2.07146 A1 2.15333 -0.00034 0.00010 0.00031 0.00040 2.15373 A2 2.18423 0.00072 -0.00009 -0.00009 -0.00018 2.18405 A3 1.93967 0.00011 -0.00006 -0.00006 -0.00012 1.93955 A4 2.03717 -0.00002 0.00002 0.00104 0.00106 2.03823 A5 1.89270 -0.00006 -0.00001 0.00074 0.00073 1.89343 A6 1.88883 0.00004 -0.00004 -0.00094 -0.00097 1.88786 A7 1.90719 0.00001 -0.00001 -0.00044 -0.00044 1.90675 A8 1.93668 -0.00003 0.00001 -0.00073 -0.00072 1.93596 A9 1.94356 0.00005 0.00003 0.00012 0.00015 1.94371 A10 1.89397 -0.00000 0.00001 0.00120 0.00120 1.89518 A11 1.94201 0.00001 0.00000 0.00008 0.00008 1.94209 A12 1.94039 -0.00000 -0.00000 -0.00003 -0.00003 1.94036 A13 1.93998 -0.00000 -0.00000 -0.00003 -0.00003 1.93996 A14 1.88051 -0.00000 0.00000 -0.00000 -0.00000 1.88051 A15 1.88042 -0.00000 -0.00000 -0.00001 -0.00001 1.88040 A16 1.87766 0.00000 -0.00000 -0.00001 -0.00001 1.87765 A17 1.96836 0.00001 0.00000 0.00011 0.00011 1.96847 A18 1.90937 -0.00000 -0.00000 -0.00005 -0.00005 1.90932 A19 1.91014 -0.00001 -0.00000 -0.00008 -0.00008 1.91006 A20 1.91025 -0.00000 -0.00000 0.00002 0.00002 1.91027 A21 1.90956 0.00000 0.00000 0.00004 0.00004 1.90961 A22 1.85257 -0.00000 -0.00000 -0.00005 -0.00005 1.85252 A23 1.96214 -0.00001 -0.00001 -0.00002 -0.00002 1.96212 A24 1.89636 -0.00001 0.00001 -0.00018 -0.00017 1.89619 A25 1.90081 0.00001 0.00001 0.00005 0.00006 1.90088 A26 1.92076 0.00001 -0.00000 0.00019 0.00019 1.92095 A27 1.91908 0.00000 -0.00000 -0.00008 -0.00008 1.91899 A28 1.86177 -0.00000 -0.00000 0.00003 0.00003 1.86180 A29 1.92178 0.00000 -0.00002 0.00010 0.00008 1.92186 A30 1.91575 -0.00001 0.00003 0.00041 0.00045 1.91620 A31 1.91731 0.00001 -0.00001 -0.00050 -0.00051 1.91679 A32 1.92386 -0.00000 0.00001 0.00033 0.00034 1.92420 A33 1.91695 -0.00000 -0.00002 -0.00053 -0.00055 1.91640 A34 1.86750 0.00000 0.00001 0.00018 0.00020 1.86770 D1 0.87965 -0.01167 -0.00000 0.00000 -0.00000 0.87965 D2 -2.37372 -0.00706 -0.00045 0.00144 0.00099 -2.37273 D3 0.04494 0.00232 0.00009 0.00955 0.00964 0.05458 D4 2.16591 0.00231 0.00011 0.01030 0.01041 2.17632 D5 -2.06843 0.00232 0.00014 0.01047 0.01061 -2.05783 D6 -2.98249 -0.00231 0.00053 0.00805 0.00858 -2.97391 D7 -0.86152 -0.00231 0.00055 0.00880 0.00935 -0.85217 D8 1.18732 -0.00231 0.00058 0.00897 0.00955 1.19687 D9 -2.87672 -0.00001 0.00031 0.03334 0.03365 -2.84307 D10 1.30414 0.00004 0.00033 0.03433 0.03466 1.33880 D11 -0.75518 0.00002 0.00034 0.03368 0.03402 -0.72116 D12 -3.10554 0.00000 0.00002 0.00255 0.00257 -3.10297 D13 1.04734 -0.00000 0.00003 0.00245 0.00247 1.04982 D14 -0.97426 0.00000 0.00002 0.00247 0.00250 -0.97177 D15 -1.03321 -0.00001 -0.00002 0.00143 0.00141 -1.03180 D16 3.11968 -0.00001 -0.00002 0.00133 0.00131 3.12099 D17 1.09807 -0.00001 -0.00002 0.00136 0.00134 1.09941 D18 1.07859 0.00000 0.00001 0.00254 0.00255 1.08114 D19 -1.05171 0.00000 0.00002 0.00243 0.00245 -1.04926 D20 -3.07332 0.00001 0.00001 0.00246 0.00247 -3.07085 D21 -3.14096 0.00000 0.00000 0.00014 0.00014 -3.14083 D22 -1.01070 0.00000 0.00000 0.00020 0.00020 -1.01049 D23 1.01228 -0.00000 -0.00000 0.00007 0.00007 1.01234 D24 -1.04478 0.00000 0.00000 0.00017 0.00017 -1.04461 D25 1.08549 0.00001 0.00000 0.00023 0.00023 1.08572 D26 3.10846 -0.00000 -0.00000 0.00010 0.00010 3.10856 D27 1.04644 -0.00000 0.00000 0.00012 0.00012 1.04655 D28 -3.10648 0.00000 0.00000 0.00018 0.00018 -3.10630 D29 -1.08351 -0.00001 -0.00000 0.00005 0.00005 -1.08346 D30 -3.14034 0.00001 0.00000 0.00019 0.00019 -3.14015 D31 -1.02394 -0.00000 0.00000 0.00008 0.00008 -1.02386 D32 1.02195 -0.00000 -0.00000 0.00019 0.00018 1.02213 D33 1.01307 0.00001 0.00000 0.00016 0.00016 1.01323 D34 3.12947 -0.00000 0.00000 0.00005 0.00006 3.12953 D35 -1.10782 -0.00000 -0.00001 0.00016 0.00016 -1.10767 D36 -1.01007 0.00001 0.00001 0.00019 0.00019 -1.00988 D37 1.10633 -0.00000 0.00001 0.00008 0.00009 1.10641 D38 -3.13096 -0.00000 -0.00000 0.00019 0.00018 -3.13078 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.080675 0.001800 NO RMS Displacement 0.019685 0.001200 NO Predicted change in Energy=-7.484181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.080055 -1.196353 0.355369 2 6 0 0.129620 -0.451912 1.305567 3 8 0 1.262408 -0.251050 2.047064 4 6 0 2.468710 0.065450 1.319405 5 6 0 6.198871 -0.039676 2.482401 6 6 0 4.992800 0.194312 1.567084 7 6 0 3.660067 -0.168060 2.235844 8 6 0 -1.056714 0.248720 1.923471 9 1 0 -1.975974 -0.057272 1.422235 10 1 0 -1.111134 0.013624 2.991536 11 1 0 -0.932034 1.334574 1.840061 12 1 0 2.414271 1.117524 1.006954 13 1 0 2.525253 -0.562256 0.423638 14 1 0 3.666461 -1.222394 2.541333 15 1 0 3.526748 0.424255 3.150803 16 1 0 4.970842 1.247928 1.254319 17 1 0 5.112005 -0.395021 0.647218 18 1 0 7.135915 0.227353 1.981328 19 1 0 6.125241 0.562119 3.396334 20 1 0 6.268973 -1.091867 2.783370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208108 0.000000 3 O 2.270108 1.368712 0.000000 4 C 2.868307 2.395663 1.443893 0.000000 5 C 6.580431 6.196022 4.960127 3.908671 0.000000 6 C 5.247596 4.912893 3.787421 2.539484 1.532046 7 C 4.172536 3.661973 2.406511 1.521091 2.553977 8 C 2.416489 1.509993 2.375578 3.581494 7.282794 9 H 2.581272 2.145432 3.303798 4.447568 8.243322 10 H 3.135658 2.144454 2.568225 3.951455 7.327907 11 H 3.103905 2.145770 2.715259 3.666991 7.290471 12 H 3.350695 2.787819 2.069206 1.098840 4.223654 13 H 2.527001 2.555197 2.080178 1.095267 4.243473 14 H 4.200170 3.824919 2.639561 2.141555 2.795602 15 H 4.724460 3.963969 2.607971 2.145276 2.793247 16 H 5.540977 5.131230 4.077728 2.768241 2.161982 17 H 5.103707 5.026014 4.098743 2.766021 2.162278 18 H 7.379421 7.071508 5.893325 4.716689 1.095643 19 H 6.991707 6.430166 5.111646 4.234446 1.096745 20 H 6.648971 6.347054 5.129797 4.233742 1.096632 6 7 8 9 10 6 C 0.000000 7 C 1.534513 0.000000 8 C 6.060247 4.745451 0.000000 9 H 6.974819 5.695542 1.090829 0.000000 10 H 6.270544 4.834091 1.094986 1.793232 0.000000 11 H 6.039733 4.847881 1.096167 1.789308 1.761499 12 H 2.795510 2.171383 3.693584 4.563645 4.193524 13 H 2.822880 2.174231 3.967073 4.638238 4.488769 14 H 2.171495 1.097718 4.985410 5.869154 4.955385 15 H 2.170334 1.098072 4.748188 5.787899 4.658749 16 H 1.099278 2.164843 6.146350 7.070361 6.444522 17 H 1.098943 2.164108 6.332165 7.138219 6.662602 18 H 2.183033 3.507514 8.192861 9.133462 8.311439 19 H 2.182627 2.820812 7.338121 8.361244 7.268414 20 H 2.182252 2.821275 7.496819 8.420347 7.465348 11 12 13 14 15 11 H 0.000000 12 H 3.455277 0.000000 13 H 4.190114 1.781638 0.000000 14 H 5.308110 3.065537 2.494548 0.000000 15 H 4.735765 2.512831 3.068163 1.761370 0.000000 16 H 5.932500 2.571819 3.153998 3.075761 2.522003 17 H 6.398811 3.113674 2.601776 2.522264 3.074441 18 H 8.144796 4.902625 4.930323 3.801643 3.799017 19 H 7.267999 4.448473 4.802192 3.156123 2.613705 20 H 7.657151 4.784955 4.456934 2.617000 3.154905 16 17 18 19 20 16 H 0.000000 17 H 1.757208 0.000000 18 H 2.501531 2.502681 0.000000 19 H 2.528082 3.082272 1.770811 0.000000 20 H 3.081847 2.527314 1.770650 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8384606 0.6963212 0.6613997 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2967992613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001646 -0.027687 0.007180 Rot= 0.999992 0.004105 -0.000195 -0.000047 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.323463749 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002633829 0.007372549 -0.005915448 2 6 -0.003057282 -0.014451872 0.008587014 3 8 -0.001292299 0.014589336 -0.002192511 4 6 0.001663597 -0.007420552 -0.000479143 5 6 0.000009517 -0.000002877 0.000006397 6 6 -0.000005705 -0.000001437 0.000005624 7 6 0.000045199 -0.000021326 -0.000017579 8 6 0.000003160 -0.000026022 0.000032794 9 1 0.000004962 0.000007586 -0.000006410 10 1 -0.000009183 0.000002587 0.000002665 11 1 0.000006838 -0.000000496 0.000005199 12 1 -0.000020067 -0.000042593 -0.000020397 13 1 0.000022366 -0.000010233 -0.000004967 14 1 0.000006850 0.000003407 0.000001058 15 1 -0.000006952 0.000003156 -0.000003269 16 1 -0.000003321 -0.000000966 0.000001074 17 1 -0.000000389 -0.000000749 -0.000001196 18 1 -0.000000470 0.000000358 -0.000000412 19 1 -0.000000005 -0.000000220 -0.000000387 20 1 -0.000000645 0.000000365 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.014589336 RMS 0.003330717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011676913 RMS 0.001551469 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.36D-07 DEPred=-7.48D-07 R=-4.49D-01 Trust test=-4.49D-01 RLast= 6.41D-02 DXMaxT set to 3.32D-01 ITU= -1 1 0 Eigenvalues --- 0.00102 0.00110 0.00234 0.00238 0.00259 Eigenvalues --- 0.03401 0.03481 0.03915 0.04174 0.04733 Eigenvalues --- 0.05390 0.05419 0.05439 0.06244 0.06321 Eigenvalues --- 0.06729 0.08243 0.08539 0.11234 0.11944 Eigenvalues --- 0.12486 0.13318 0.14348 0.15662 0.15847 Eigenvalues --- 0.16023 0.16201 0.16319 0.20075 0.21187 Eigenvalues --- 0.21856 0.23951 0.24622 0.26934 0.28079 Eigenvalues --- 0.29388 0.31368 0.33335 0.34040 0.34322 Eigenvalues --- 0.34591 0.34683 0.34791 0.34813 0.34815 Eigenvalues --- 0.34827 0.34844 0.34918 0.34989 0.35137 Eigenvalues --- 0.37334 0.44451 0.898971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.85913248D-06. DidBck=T Rises=T En-DIIS coefs: 0.46592 0.53408 Iteration 1 RMS(Cart)= 0.01134934 RMS(Int)= 0.00007088 Iteration 2 RMS(Cart)= 0.00008847 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28299 0.00000 -0.00000 0.00003 0.00003 2.28302 R2 2.58649 -0.00008 -0.00018 -0.00003 -0.00022 2.58628 R3 2.85347 0.00000 0.00005 -0.00005 -0.00000 2.85347 R4 2.72856 0.00004 0.00007 0.00004 0.00011 2.72867 R5 2.87445 0.00003 -0.00001 0.00000 -0.00001 2.87444 R6 2.07651 -0.00003 -0.00011 0.00001 -0.00010 2.07640 R7 2.06975 0.00001 0.00012 -0.00002 0.00010 2.06985 R8 2.89515 0.00001 -0.00001 0.00004 0.00003 2.89518 R9 2.07046 -0.00000 -0.00000 0.00000 -0.00000 2.07046 R10 2.07255 -0.00000 0.00000 -0.00001 -0.00000 2.07254 R11 2.07233 -0.00000 0.00000 -0.00000 0.00000 2.07233 R12 2.89981 -0.00001 -0.00005 0.00003 -0.00002 2.89979 R13 2.07733 -0.00000 -0.00001 0.00000 -0.00001 2.07732 R14 2.07670 0.00000 -0.00000 -0.00000 -0.00000 2.07670 R15 2.07439 -0.00000 0.00001 0.00000 0.00001 2.07439 R16 2.07506 -0.00000 -0.00001 -0.00000 -0.00001 2.07505 R17 2.06137 -0.00000 -0.00001 -0.00001 -0.00002 2.06135 R18 2.06922 0.00000 0.00005 0.00002 0.00007 2.06930 R19 2.07146 -0.00000 -0.00005 -0.00001 -0.00006 2.07140 A1 2.15373 -0.00045 -0.00022 -0.00009 -0.00030 2.15343 A2 2.18405 0.00077 0.00010 0.00015 0.00025 2.18430 A3 1.93955 0.00016 0.00006 -0.00007 -0.00001 1.93954 A4 2.03823 -0.00000 -0.00057 -0.00007 -0.00064 2.03759 A5 1.89343 0.00004 -0.00039 -0.00010 -0.00049 1.89294 A6 1.88786 -0.00002 0.00052 0.00007 0.00059 1.88845 A7 1.90675 -0.00000 0.00024 0.00004 0.00027 1.90702 A8 1.93596 0.00002 0.00039 -0.00004 0.00035 1.93630 A9 1.94371 -0.00003 -0.00008 0.00010 0.00002 1.94373 A10 1.89518 -0.00001 -0.00064 -0.00007 -0.00071 1.89447 A11 1.94209 -0.00000 -0.00004 0.00003 -0.00001 1.94208 A12 1.94036 -0.00000 0.00002 -0.00002 -0.00000 1.94036 A13 1.93996 -0.00000 0.00001 -0.00001 0.00000 1.93996 A14 1.88051 0.00000 0.00000 -0.00000 0.00000 1.88051 A15 1.88040 0.00000 0.00001 -0.00000 0.00000 1.88041 A16 1.87765 0.00000 0.00000 -0.00000 0.00000 1.87765 A17 1.96847 0.00000 -0.00006 0.00005 -0.00001 1.96845 A18 1.90932 0.00000 0.00002 -0.00001 0.00001 1.90933 A19 1.91006 -0.00000 0.00004 -0.00003 0.00001 1.91007 A20 1.91027 -0.00000 -0.00001 0.00000 -0.00001 1.91026 A21 1.90961 -0.00000 -0.00002 0.00003 0.00000 1.90961 A22 1.85252 0.00000 0.00003 -0.00004 -0.00001 1.85251 A23 1.96212 0.00001 0.00001 0.00003 0.00004 1.96216 A24 1.89619 0.00000 0.00009 -0.00004 0.00005 1.89624 A25 1.90088 -0.00001 -0.00003 0.00000 -0.00003 1.90084 A26 1.92095 -0.00001 -0.00010 0.00001 -0.00009 1.92086 A27 1.91899 0.00000 0.00004 0.00003 0.00007 1.91906 A28 1.86180 0.00000 -0.00002 -0.00003 -0.00005 1.86176 A29 1.92186 -0.00000 -0.00004 0.00001 -0.00004 1.92182 A30 1.91620 0.00002 -0.00024 -0.00005 -0.00029 1.91591 A31 1.91679 -0.00001 0.00027 0.00005 0.00033 1.91712 A32 1.92420 -0.00000 -0.00018 -0.00006 -0.00024 1.92396 A33 1.91640 0.00000 0.00029 0.00004 0.00033 1.91673 A34 1.86770 -0.00000 -0.00011 0.00001 -0.00009 1.86760 D1 0.87965 -0.01168 0.00000 0.00000 -0.00000 0.87964 D2 -2.37273 -0.00709 -0.00053 -0.00008 -0.00060 -2.37333 D3 0.05458 0.00228 -0.00515 -0.00081 -0.00596 0.04862 D4 2.17632 0.00229 -0.00556 -0.00090 -0.00646 2.16985 D5 -2.05783 0.00229 -0.00566 -0.00089 -0.00655 -2.06438 D6 -2.97391 -0.00230 -0.00458 -0.00072 -0.00530 -2.97921 D7 -0.85217 -0.00230 -0.00499 -0.00082 -0.00581 -0.85798 D8 1.19687 -0.00230 -0.00510 -0.00080 -0.00590 1.19097 D9 -2.84307 -0.00001 -0.01797 -0.00132 -0.01930 -2.86237 D10 1.33880 -0.00004 -0.01851 -0.00126 -0.01977 1.31903 D11 -0.72116 -0.00002 -0.01817 -0.00124 -0.01941 -0.74056 D12 -3.10297 -0.00000 -0.00137 -0.00030 -0.00168 -3.10465 D13 1.04982 -0.00000 -0.00132 -0.00030 -0.00162 1.04819 D14 -0.97177 -0.00000 -0.00133 -0.00025 -0.00158 -0.97335 D15 -1.03180 0.00001 -0.00075 -0.00030 -0.00106 -1.03285 D16 3.12099 0.00001 -0.00070 -0.00031 -0.00101 3.11998 D17 1.09941 0.00001 -0.00071 -0.00025 -0.00096 1.09844 D18 1.08114 -0.00001 -0.00136 -0.00035 -0.00171 1.07943 D19 -1.04926 -0.00001 -0.00131 -0.00035 -0.00166 -1.05092 D20 -3.07085 -0.00001 -0.00132 -0.00029 -0.00162 -3.07246 D21 -3.14083 0.00000 -0.00007 0.00001 -0.00007 -3.14089 D22 -1.01049 -0.00000 -0.00011 0.00003 -0.00007 -1.01057 D23 1.01234 0.00000 -0.00004 -0.00003 -0.00007 1.01227 D24 -1.04461 0.00000 -0.00009 0.00002 -0.00007 -1.04469 D25 1.08572 -0.00000 -0.00012 0.00004 -0.00008 1.08564 D26 3.10856 -0.00000 -0.00005 -0.00002 -0.00008 3.10848 D27 1.04655 0.00000 -0.00006 -0.00001 -0.00007 1.04648 D28 -3.10630 -0.00000 -0.00010 0.00002 -0.00008 -3.10638 D29 -1.08346 0.00000 -0.00003 -0.00005 -0.00007 -1.08354 D30 -3.14015 -0.00000 -0.00010 0.00007 -0.00004 -3.14019 D31 -1.02386 0.00000 -0.00005 0.00004 -0.00001 -1.02387 D32 1.02213 0.00000 -0.00010 0.00002 -0.00007 1.02206 D33 1.01323 -0.00001 -0.00009 0.00005 -0.00004 1.01319 D34 3.12953 0.00000 -0.00003 0.00002 -0.00001 3.12952 D35 -1.10767 0.00000 -0.00008 0.00001 -0.00008 -1.10774 D36 -1.00988 -0.00000 -0.00010 0.00007 -0.00003 -1.00991 D37 1.10641 0.00000 -0.00005 0.00005 0.00000 1.10642 D38 -3.13078 0.00000 -0.00010 0.00003 -0.00007 -3.13085 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.047092 0.001800 NO RMS Displacement 0.011351 0.001200 NO Predicted change in Energy=-8.448974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.072187 -1.180343 0.340790 2 6 0 0.127594 -0.447873 1.299946 3 8 0 1.262849 -0.262863 2.041585 4 6 0 2.469216 0.055426 1.314698 5 6 0 6.197374 -0.033586 2.485492 6 6 0 4.992485 0.192351 1.566574 7 6 0 3.659424 -0.170087 2.234618 8 6 0 -1.053571 0.251392 1.929193 9 1 0 -1.974895 -0.038903 1.422465 10 1 0 -1.110420 -0.001957 2.992990 11 1 0 -0.920432 1.337516 1.864981 12 1 0 2.411631 1.105799 0.997318 13 1 0 2.530027 -0.575562 0.421457 14 1 0 3.668132 -1.222795 2.545620 15 1 0 3.522682 0.426575 3.146237 16 1 0 4.968311 1.244241 1.248231 17 1 0 5.115080 -0.401476 0.650053 18 1 0 7.134693 0.233262 1.984835 19 1 0 6.120358 0.572856 3.396064 20 1 0 6.269659 -1.083974 2.792187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208123 0.000000 3 O 2.269834 1.368598 0.000000 4 C 2.867293 2.395146 1.443952 0.000000 5 C 6.590350 6.198337 4.959754 3.908688 0.000000 6 C 5.253205 4.914076 3.787221 2.539503 1.532062 7 C 4.180367 3.663959 2.406126 1.521086 2.553970 8 C 2.416655 1.509992 2.375477 3.581346 7.277836 9 H 2.581367 2.145397 3.304006 4.446419 8.241119 10 H 3.133898 2.144276 2.570145 3.953954 7.325463 11 H 3.106133 2.145982 2.712769 3.665554 7.275172 12 H 3.336236 2.778904 2.069646 1.098786 4.224300 13 H 2.532438 2.561197 2.080465 1.095319 4.243043 14 H 4.218281 3.832443 2.638354 2.141592 2.795514 15 H 4.728492 3.962332 2.608147 2.145245 2.793262 16 H 5.538419 5.128203 4.078140 2.768244 2.162002 17 H 5.112049 5.029864 4.098202 2.766063 2.162300 18 H 7.387838 7.073362 5.893039 4.716713 1.095642 19 H 6.999198 6.430305 5.111598 4.234460 1.096743 20 H 6.665380 6.352666 5.128916 4.233742 1.096632 6 7 8 9 10 6 C 0.000000 7 C 1.534502 0.000000 8 C 6.057208 4.741650 0.000000 9 H 6.972706 5.694063 1.090818 0.000000 10 H 6.270396 4.832681 1.095025 1.793107 0.000000 11 H 6.030177 4.835760 1.096136 1.789481 1.761445 12 H 2.796292 2.171585 3.688635 4.553318 4.196984 13 H 2.822177 2.174281 3.974833 4.645895 4.493846 14 H 2.171422 1.097722 4.984746 5.874252 4.952287 15 H 2.170372 1.098068 4.738563 5.780261 4.655401 16 H 1.099272 2.164825 6.141053 7.062927 6.445787 17 H 1.098941 2.164099 6.333616 7.141136 6.663769 18 H 2.183041 3.507503 8.188473 9.130987 8.309849 19 H 2.182639 2.820836 7.329414 8.354787 7.264780 20 H 2.182270 2.821241 7.493841 8.422647 7.461679 11 12 13 14 15 11 H 0.000000 12 H 3.450968 0.000000 13 H 4.201106 1.781181 0.000000 14 H 5.298432 3.065679 2.495248 0.000000 15 H 4.713035 2.512695 3.068236 1.761340 0.000000 16 H 5.921688 2.572691 3.152851 3.075703 2.522072 17 H 6.397464 3.114660 2.600973 2.522181 3.074465 18 H 8.131345 4.903450 4.929634 3.801529 3.799058 19 H 7.245802 4.448895 4.801836 3.156110 2.613758 20 H 7.643346 4.785503 4.456870 2.616870 3.154836 16 17 18 19 20 16 H 0.000000 17 H 1.757197 0.000000 18 H 2.501573 2.502673 0.000000 19 H 2.528073 3.082285 1.770809 0.000000 20 H 3.081865 2.527369 1.770653 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8351724 0.6962869 0.6609968 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2848715169 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000912 0.015826 -0.004075 Rot= 0.999997 -0.002350 0.000115 0.000023 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.323464592 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002603165 0.007468061 -0.005849843 2 6 -0.003102960 -0.014656127 0.008402960 3 8 -0.001112851 0.014687318 -0.001947902 4 6 0.001620896 -0.007496579 -0.000607956 5 6 0.000001169 -0.000000450 0.000003019 6 6 -0.000002830 0.000000662 -0.000002254 7 6 0.000000507 -0.000002147 0.000001942 8 6 0.000001526 0.000000198 -0.000001104 9 1 -0.000001982 0.000000503 0.000000037 10 1 -0.000000133 -0.000000316 -0.000000430 11 1 -0.000000353 -0.000000861 0.000000096 12 1 -0.000000980 0.000000618 0.000001308 13 1 -0.000002050 -0.000000711 0.000001373 14 1 0.000000208 -0.000000126 -0.000000405 15 1 -0.000000463 0.000000108 -0.000000839 16 1 -0.000000077 0.000000213 0.000000731 17 1 -0.000000303 -0.000000185 0.000000380 18 1 -0.000001824 0.000000254 -0.000000878 19 1 -0.000000144 -0.000000096 0.000000307 20 1 -0.000000523 -0.000000337 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.014687318 RMS 0.003346030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011673063 RMS 0.001550913 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.43D-07 DEPred=-8.45D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.71D-02 DXMaxT set to 3.32D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00101 0.00109 0.00234 0.00238 0.00259 Eigenvalues --- 0.03402 0.03481 0.03976 0.04174 0.04734 Eigenvalues --- 0.05390 0.05420 0.05447 0.06246 0.06322 Eigenvalues --- 0.06728 0.08243 0.08538 0.11237 0.11945 Eigenvalues --- 0.12487 0.13318 0.14345 0.15659 0.15852 Eigenvalues --- 0.16024 0.16203 0.16332 0.20082 0.21233 Eigenvalues --- 0.21865 0.23966 0.24652 0.26932 0.28092 Eigenvalues --- 0.29395 0.31385 0.33373 0.34038 0.34321 Eigenvalues --- 0.34601 0.34699 0.34791 0.34813 0.34816 Eigenvalues --- 0.34827 0.34844 0.34926 0.34991 0.35142 Eigenvalues --- 0.37588 0.44429 0.899031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.19430130D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89894 0.04296 0.05810 Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28302 -0.00000 -0.00000 -0.00000 -0.00000 2.28302 R2 2.58628 0.00000 0.00000 0.00001 0.00001 2.58628 R3 2.85347 0.00000 0.00001 -0.00000 0.00000 2.85347 R4 2.72867 -0.00000 -0.00000 0.00001 0.00000 2.72868 R5 2.87444 -0.00000 -0.00000 -0.00001 -0.00001 2.87443 R6 2.07640 0.00000 -0.00000 0.00000 -0.00000 2.07640 R7 2.06985 -0.00000 0.00000 -0.00001 -0.00000 2.06985 R8 2.89518 0.00000 -0.00000 0.00000 0.00000 2.89518 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07046 R10 2.07254 0.00000 0.00000 -0.00000 0.00000 2.07254 R11 2.07233 0.00000 0.00000 -0.00000 -0.00000 2.07233 R12 2.89979 -0.00000 -0.00000 -0.00001 -0.00001 2.89978 R13 2.07732 -0.00000 -0.00000 0.00000 -0.00000 2.07732 R14 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 R15 2.07439 -0.00000 -0.00000 -0.00000 -0.00000 2.07439 R16 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 R17 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R18 2.06930 -0.00000 -0.00000 0.00000 -0.00000 2.06930 R19 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07139 A1 2.15343 -0.00037 0.00001 0.00001 0.00001 2.15344 A2 2.18430 0.00070 -0.00001 0.00000 -0.00001 2.18429 A3 1.93954 0.00015 0.00001 -0.00001 0.00000 1.93954 A4 2.03759 -0.00000 0.00000 -0.00001 -0.00001 2.03758 A5 1.89294 -0.00000 0.00001 -0.00003 -0.00002 1.89292 A6 1.88845 0.00000 -0.00000 -0.00000 -0.00001 1.88844 A7 1.90702 -0.00000 -0.00000 -0.00001 -0.00001 1.90701 A8 1.93630 0.00000 0.00001 0.00000 0.00001 1.93631 A9 1.94373 0.00000 -0.00001 0.00002 0.00001 1.94375 A10 1.89447 0.00000 0.00000 0.00002 0.00002 1.89448 A11 1.94208 -0.00000 -0.00000 -0.00001 -0.00001 1.94206 A12 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A13 1.93996 -0.00000 0.00000 -0.00000 -0.00000 1.93996 A14 1.88051 0.00000 0.00000 0.00001 0.00001 1.88052 A15 1.88041 0.00000 0.00000 0.00001 0.00001 1.88041 A16 1.87765 0.00000 0.00000 0.00000 0.00001 1.87766 A17 1.96845 -0.00000 -0.00001 -0.00000 -0.00001 1.96844 A18 1.90933 0.00000 0.00000 -0.00000 -0.00000 1.90933 A19 1.91007 0.00000 0.00000 -0.00000 0.00000 1.91008 A20 1.91026 0.00000 -0.00000 0.00000 0.00000 1.91026 A21 1.90961 0.00000 -0.00000 0.00000 -0.00000 1.90961 A22 1.85251 0.00000 0.00000 0.00000 0.00001 1.85252 A23 1.96216 -0.00000 -0.00000 -0.00000 -0.00001 1.96215 A24 1.89624 0.00000 0.00000 0.00000 0.00001 1.89625 A25 1.90084 -0.00000 -0.00000 -0.00001 -0.00001 1.90083 A26 1.92086 0.00000 -0.00000 0.00001 0.00001 1.92086 A27 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A28 1.86176 -0.00000 0.00000 0.00000 0.00001 1.86176 A29 1.92182 0.00000 -0.00000 0.00001 0.00001 1.92183 A30 1.91591 -0.00000 0.00000 -0.00000 0.00000 1.91591 A31 1.91712 -0.00000 -0.00000 -0.00000 -0.00000 1.91711 A32 1.92396 -0.00000 0.00000 -0.00001 -0.00000 1.92396 A33 1.91673 -0.00000 -0.00000 -0.00000 -0.00001 1.91672 A34 1.86760 0.00000 -0.00000 0.00000 -0.00000 1.86760 D1 0.87964 -0.01167 0.00000 0.00000 0.00000 0.87965 D2 -2.37333 -0.00708 0.00000 0.00001 0.00002 -2.37331 D3 0.04862 0.00230 0.00004 -0.00001 0.00003 0.04865 D4 2.16985 0.00231 0.00005 -0.00001 0.00004 2.16989 D5 -2.06438 0.00230 0.00005 -0.00001 0.00003 -2.06435 D6 -2.97921 -0.00230 0.00004 -0.00003 0.00001 -2.97920 D7 -0.85798 -0.00230 0.00004 -0.00003 0.00001 -0.85796 D8 1.19097 -0.00231 0.00004 -0.00003 0.00001 1.19098 D9 -2.86237 -0.00000 -0.00001 0.00000 -0.00000 -2.86237 D10 1.31903 0.00000 -0.00002 0.00002 0.00000 1.31903 D11 -0.74056 -0.00000 -0.00002 0.00001 -0.00001 -0.74057 D12 -3.10465 0.00000 0.00002 0.00002 0.00004 -3.10460 D13 1.04819 -0.00000 0.00002 0.00001 0.00003 1.04823 D14 -0.97335 -0.00000 0.00001 0.00001 0.00003 -0.97332 D15 -1.03285 -0.00000 0.00002 0.00000 0.00003 -1.03283 D16 3.11998 -0.00000 0.00003 -0.00001 0.00002 3.12000 D17 1.09844 -0.00000 0.00002 -0.00001 0.00001 1.09845 D18 1.07943 0.00000 0.00002 0.00004 0.00006 1.07949 D19 -1.05092 0.00000 0.00003 0.00003 0.00005 -1.05086 D20 -3.07246 0.00000 0.00002 0.00003 0.00005 -3.07241 D21 -3.14089 -0.00000 -0.00000 0.00001 0.00000 -3.14089 D22 -1.01057 -0.00000 -0.00000 0.00000 -0.00000 -1.01057 D23 1.01227 0.00000 0.00000 0.00000 0.00001 1.01228 D24 -1.04469 -0.00000 -0.00000 0.00000 0.00000 -1.04468 D25 1.08564 -0.00000 -0.00001 0.00000 -0.00000 1.08564 D26 3.10848 0.00000 0.00000 0.00000 0.00001 3.10849 D27 1.04648 0.00000 0.00000 0.00001 0.00001 1.04649 D28 -3.10638 -0.00000 -0.00000 0.00001 0.00000 -3.10637 D29 -1.08354 0.00000 0.00000 0.00001 0.00001 -1.08352 D30 -3.14019 -0.00000 -0.00001 -0.00003 -0.00004 -3.14023 D31 -1.02387 -0.00000 -0.00000 -0.00003 -0.00003 -1.02390 D32 1.02206 0.00000 -0.00000 -0.00002 -0.00002 1.02204 D33 1.01319 -0.00000 -0.00001 -0.00003 -0.00003 1.01316 D34 3.12952 0.00000 -0.00000 -0.00002 -0.00003 3.12949 D35 -1.10774 0.00000 -0.00000 -0.00001 -0.00001 -1.10776 D36 -1.00991 -0.00000 -0.00001 -0.00003 -0.00004 -1.00995 D37 1.10642 -0.00000 -0.00001 -0.00003 -0.00003 1.10638 D38 -3.13085 0.00000 -0.00000 -0.00002 -0.00002 -3.13087 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.246839D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2081 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R3 R(2,8) 1.51 -DE/DX = 0.0 ! ! R4 R(3,4) 1.444 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0953 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.095 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.3825 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.1513 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.1273 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.7452 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4574 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.2002 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2644 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9419 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.3677 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.5449 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2729 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1743 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1515 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7454 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7395 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5816 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.784 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3967 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4392 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4499 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4125 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1409 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4233 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6466 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9104 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0571 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9542 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6707 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.1124 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7737 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8427 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.235 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8203 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0057 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 50.3999 -DE/DX = -0.0117 ! ! D2 D(8,2,3,4) -135.9818 -DE/DX = -0.0071 ! ! D3 D(1,2,8,9) 2.7859 -DE/DX = 0.0023 ! ! D4 D(1,2,8,10) 124.3235 -DE/DX = 0.0023 ! ! D5 D(1,2,8,11) -118.2803 -DE/DX = 0.0023 ! ! D6 D(3,2,8,9) -170.6961 -DE/DX = -0.0023 ! ! D7 D(3,2,8,10) -49.1585 -DE/DX = -0.0023 ! ! D8 D(3,2,8,11) 68.2376 -DE/DX = -0.0023 ! ! D9 D(2,3,4,7) -164.0015 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 75.5751 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -42.4311 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -177.8831 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 60.057 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -55.7689 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.1782 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.7619 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.9361 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.8467 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.2132 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.0391 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9599 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9013 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.999 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8561 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.2025 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.1028 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.959 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9824 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.082 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9196 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6632 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5596 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0518 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3082 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.469 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8635 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3929 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01390830 RMS(Int)= 0.00404600 Iteration 2 RMS(Cart)= 0.00016278 RMS(Int)= 0.00404440 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00404440 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404440 Iteration 1 RMS(Cart)= 0.00523954 RMS(Int)= 0.00152256 Iteration 2 RMS(Cart)= 0.00197253 RMS(Int)= 0.00169164 Iteration 3 RMS(Cart)= 0.00074195 RMS(Int)= 0.00182974 Iteration 4 RMS(Cart)= 0.00027899 RMS(Int)= 0.00188962 Iteration 5 RMS(Cart)= 0.00010489 RMS(Int)= 0.00191312 Iteration 6 RMS(Cart)= 0.00003944 RMS(Int)= 0.00192209 Iteration 7 RMS(Cart)= 0.00001483 RMS(Int)= 0.00192549 Iteration 8 RMS(Cart)= 0.00000557 RMS(Int)= 0.00192676 Iteration 9 RMS(Cart)= 0.00000210 RMS(Int)= 0.00192724 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00192742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.053945 -1.228688 0.371193 2 6 0 0.127215 -0.463546 1.303331 3 8 0 1.262969 -0.283027 2.045320 4 6 0 2.465902 0.053144 1.320774 5 6 0 6.196983 -0.031510 2.482497 6 6 0 4.988850 0.201063 1.569509 7 6 0 3.659357 -0.179158 2.234775 8 6 0 -1.044489 0.263828 1.918299 9 1 0 -1.970590 -0.030157 1.422509 10 1 0 -1.099914 0.038802 2.988544 11 1 0 -0.900648 1.346532 1.825374 12 1 0 2.401526 1.107803 1.019278 13 1 0 2.528445 -0.564060 0.418064 14 1 0 3.674867 -1.236347 2.529943 15 1 0 3.521075 0.402978 3.155517 16 1 0 4.957851 1.257447 1.266999 17 1 0 5.112972 -0.378264 0.643949 18 1 0 7.131655 0.248311 1.983971 19 1 0 6.118350 0.560784 3.402208 20 1 0 6.276060 -1.085936 2.773280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208178 0.000000 3 O 2.271281 1.368602 0.000000 4 C 2.891770 2.395147 1.443962 0.000000 5 C 6.605131 6.198320 4.959726 3.908674 0.000000 6 C 5.275741 4.914067 3.787206 2.539492 1.532065 7 C 4.192070 3.663945 2.406109 1.521084 2.553960 8 C 2.414063 1.510016 2.374773 3.567109 7.269420 9 H 2.576914 2.145417 3.302687 4.438440 8.236069 10 H 3.128650 2.144328 2.564461 3.936585 7.314762 11 H 3.107676 2.146022 2.717550 3.641584 7.259971 12 H 3.374957 2.778905 2.069658 1.098795 4.224280 13 H 2.562631 2.561192 2.080474 1.095326 4.243073 14 H 4.215606 3.832444 2.638357 2.141605 2.795524 15 H 4.736643 3.962290 2.608099 2.145240 2.793246 16 H 5.570603 5.128175 4.078112 2.768221 2.162012 17 H 5.137253 5.029894 4.098223 2.766078 2.162308 18 H 7.407871 7.073344 5.893010 4.716691 1.095646 19 H 7.011866 6.430259 5.111544 4.234435 1.096752 20 H 6.671215 6.352670 5.128905 4.233743 1.096641 6 7 8 9 10 6 C 0.000000 7 C 1.534503 0.000000 8 C 6.043738 4.735247 0.000000 9 H 6.964832 5.690192 1.090825 0.000000 10 H 6.254042 4.823519 1.095050 1.793125 0.000000 11 H 6.005311 4.825866 1.096163 1.789511 1.761485 12 H 2.796280 2.171599 3.659993 4.535741 4.157024 13 H 2.822204 2.174293 3.962570 4.640612 4.487293 14 H 2.171436 1.097731 4.989684 5.878136 4.963350 15 H 2.170381 1.098076 4.732277 5.774886 4.638323 16 H 1.099282 2.164835 6.118787 7.048787 6.414462 17 H 1.098949 2.164109 6.320647 7.134717 6.653647 18 H 2.183031 3.507490 8.176423 9.123796 8.295287 19 H 2.182648 2.820826 7.320958 8.348615 7.248925 20 H 2.182279 2.821235 7.492883 8.422974 7.464340 11 12 13 14 15 11 H 0.000000 12 H 3.407511 0.000000 13 H 4.170079 1.781206 0.000000 14 H 5.301227 3.065704 2.495252 0.000000 15 H 4.712877 2.512705 3.068245 1.761358 0.000000 16 H 5.885722 2.572655 3.152870 3.075725 2.522091 17 H 6.366656 3.114676 2.601023 2.522187 3.074484 18 H 8.108584 4.903416 4.929661 3.801537 3.799044 19 H 7.236721 4.448861 4.801854 3.156127 2.613732 20 H 7.636790 4.785502 4.456906 2.616877 3.154824 16 17 18 19 20 16 H 0.000000 17 H 1.757215 0.000000 18 H 2.501566 2.502666 0.000000 19 H 2.528085 3.082303 1.770826 0.000000 20 H 3.081883 2.527375 1.770668 1.769777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8147746 0.6954233 0.6612152 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2029057707 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.006136 -0.052662 0.006777 Rot= 0.999985 0.005519 -0.000375 -0.000335 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322254182 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003992404 0.008140055 -0.006416098 2 6 -0.005843070 -0.016585055 0.010383435 3 8 0.000225457 0.014773465 -0.002672226 4 6 0.001462253 -0.007264663 -0.000362100 5 6 0.000007039 -0.000006922 0.000004830 6 6 0.000011435 0.000018552 -0.000000500 7 6 0.000117046 -0.000043507 -0.000096780 8 6 -0.000061427 0.000863065 -0.000644666 9 1 -0.000042929 0.000108159 -0.000034142 10 1 0.000163646 -0.000086674 -0.000080451 11 1 -0.000166934 0.000142518 0.000133603 12 1 0.000139071 0.000071814 -0.000040654 13 1 0.000080520 -0.000167047 -0.000108620 14 1 -0.000038364 0.000024856 -0.000026483 15 1 -0.000048950 0.000011279 -0.000040044 16 1 0.000005460 -0.000001434 0.000003184 17 1 0.000005150 -0.000003476 0.000005758 18 1 -0.000005223 -0.000000668 0.000002480 19 1 -0.000000420 -0.000003232 -0.000006680 20 1 -0.000002166 0.000008914 -0.000003848 ------------------------------------------------------------------- Cartesian Forces: Max 0.016585055 RMS 0.003701958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012336840 RMS 0.001659789 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.00109 0.00234 0.00238 0.00259 Eigenvalues --- 0.03402 0.03481 0.03979 0.04174 0.04734 Eigenvalues --- 0.05390 0.05420 0.05447 0.06246 0.06322 Eigenvalues --- 0.06728 0.08243 0.08538 0.11236 0.11944 Eigenvalues --- 0.12487 0.13318 0.14343 0.15659 0.15851 Eigenvalues --- 0.16024 0.16203 0.16332 0.20078 0.21221 Eigenvalues --- 0.21861 0.23959 0.24648 0.26932 0.28092 Eigenvalues --- 0.29395 0.31385 0.33360 0.34039 0.34320 Eigenvalues --- 0.34600 0.34697 0.34791 0.34813 0.34816 Eigenvalues --- 0.34827 0.34844 0.34925 0.34991 0.35141 Eigenvalues --- 0.37574 0.44431 0.899021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.27583551D-05 EMin= 1.01428528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01322660 RMS(Int)= 0.00013835 Iteration 2 RMS(Cart)= 0.00018322 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001680 Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000339 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28312 -0.00045 0.00000 -0.00091 -0.00091 2.28222 R2 2.58628 0.00079 0.00000 0.00301 0.00301 2.58930 R3 2.85352 0.00032 0.00000 -0.00023 -0.00023 2.85329 R4 2.72869 0.00007 0.00000 -0.00087 -0.00087 2.72782 R5 2.87443 -0.00006 0.00000 -0.00002 -0.00002 2.87442 R6 2.07642 0.00007 0.00000 0.00038 0.00038 2.07680 R7 2.06987 0.00019 0.00000 0.00064 0.00064 2.07051 R8 2.89518 -0.00000 0.00000 0.00002 0.00002 2.89520 R9 2.07047 -0.00001 0.00000 -0.00001 -0.00001 2.07046 R10 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R11 2.07235 -0.00001 0.00000 -0.00003 -0.00003 2.07232 R12 2.89979 0.00002 0.00000 -0.00005 -0.00005 2.89974 R13 2.07734 -0.00000 0.00000 -0.00001 -0.00001 2.07733 R14 2.07671 -0.00000 0.00000 -0.00001 -0.00001 2.07671 R15 2.07441 -0.00003 0.00000 -0.00010 -0.00010 2.07431 R16 2.07506 -0.00002 0.00000 -0.00004 -0.00004 2.07502 R17 2.06136 0.00002 0.00000 0.00004 0.00004 2.06140 R18 2.06934 -0.00007 0.00000 0.00016 0.00016 2.06950 R19 2.07145 0.00011 0.00000 -0.00000 -0.00000 2.07144 A1 2.15573 -0.00186 0.00000 -0.00428 -0.00436 2.15136 A2 2.18000 0.00158 0.00000 0.00393 0.00385 2.18385 A3 1.93864 0.00104 0.00000 0.00325 0.00317 1.94181 A4 2.03757 0.00015 0.00000 -0.00086 -0.00086 2.03672 A5 1.89291 0.00008 0.00000 -0.00005 -0.00005 1.89286 A6 1.88844 0.00009 0.00000 0.00198 0.00198 1.89042 A7 1.90702 -0.00002 0.00000 0.00034 0.00034 1.90736 A8 1.93631 -0.00010 0.00000 -0.00065 -0.00065 1.93566 A9 1.94374 -0.00011 0.00000 -0.00122 -0.00122 1.94252 A10 1.89448 0.00006 0.00000 -0.00028 -0.00028 1.89420 A11 1.94206 -0.00000 0.00000 -0.00001 -0.00001 1.94205 A12 1.94036 -0.00000 0.00000 -0.00002 -0.00002 1.94034 A13 1.93996 -0.00000 0.00000 -0.00002 -0.00002 1.93994 A14 1.88052 0.00000 0.00000 0.00001 0.00001 1.88053 A15 1.88042 0.00000 0.00000 0.00003 0.00003 1.88044 A16 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A17 1.96844 -0.00000 0.00000 -0.00007 -0.00007 1.96837 A18 1.90933 -0.00000 0.00000 -0.00003 -0.00003 1.90930 A19 1.91007 -0.00000 0.00000 -0.00007 -0.00007 1.91000 A20 1.91026 0.00000 0.00000 0.00009 0.00009 1.91036 A21 1.90961 0.00000 0.00000 0.00004 0.00004 1.90965 A22 1.85252 0.00000 0.00000 0.00005 0.00005 1.85256 A23 1.96214 0.00008 0.00000 0.00029 0.00029 1.96243 A24 1.89625 -0.00004 0.00000 -0.00039 -0.00039 1.89586 A25 1.90083 -0.00006 0.00000 -0.00047 -0.00047 1.90036 A26 1.92087 0.00000 0.00000 0.00028 0.00028 1.92115 A27 1.91907 0.00000 0.00000 0.00016 0.00016 1.91923 A28 1.86176 0.00002 0.00000 0.00011 0.00011 1.86187 A29 1.92181 0.00010 0.00000 0.00114 0.00114 1.92295 A30 1.91593 -0.00036 0.00000 -0.00141 -0.00141 1.91452 A31 1.91712 0.00037 0.00000 0.00053 0.00053 1.91764 A32 1.92395 0.00009 0.00000 -0.00039 -0.00039 1.92356 A33 1.91673 -0.00017 0.00000 0.00069 0.00069 1.91742 A34 1.86760 -0.00004 0.00000 -0.00061 -0.00061 1.86699 D1 0.94248 -0.01234 0.00000 0.00000 0.00000 0.94248 D2 -2.33535 -0.00637 0.00000 0.02263 0.02256 -2.31279 D3 0.03627 0.00288 0.00000 -0.00124 -0.00122 0.03505 D4 2.15749 0.00283 0.00000 -0.00191 -0.00188 2.15561 D5 -2.07673 0.00278 0.00000 -0.00318 -0.00315 -2.07989 D6 -2.96681 -0.00286 0.00000 -0.02349 -0.02351 -2.99032 D7 -0.84558 -0.00291 0.00000 -0.02415 -0.02418 -0.86976 D8 1.20337 -0.00296 0.00000 -0.02542 -0.02544 1.17793 D9 -2.86237 0.00002 0.00000 -0.01372 -0.01372 -2.87609 D10 1.31904 0.00004 0.00000 -0.01405 -0.01405 1.30499 D11 -0.74057 -0.00007 0.00000 -0.01503 -0.01503 -0.75561 D12 -3.10460 -0.00004 0.00000 -0.00138 -0.00138 -3.10598 D13 1.04823 -0.00006 0.00000 -0.00165 -0.00165 1.04658 D14 -0.97332 -0.00003 0.00000 -0.00131 -0.00131 -0.97463 D15 -1.03283 0.00006 0.00000 0.00062 0.00062 -1.03221 D16 3.12000 0.00004 0.00000 0.00035 0.00035 3.12035 D17 1.09845 0.00007 0.00000 0.00069 0.00069 1.09914 D18 1.07949 -0.00001 0.00000 -0.00102 -0.00102 1.07847 D19 -1.05086 -0.00003 0.00000 -0.00129 -0.00129 -1.05216 D20 -3.07241 0.00000 0.00000 -0.00095 -0.00095 -3.07336 D21 -3.14089 -0.00000 0.00000 -0.00001 -0.00001 -3.14090 D22 -1.01057 0.00000 0.00000 0.00004 0.00004 -1.01053 D23 1.01228 0.00000 0.00000 0.00004 0.00004 1.01232 D24 -1.04468 -0.00000 0.00000 -0.00001 -0.00001 -1.04470 D25 1.08563 0.00000 0.00000 0.00004 0.00004 1.08567 D26 3.10849 -0.00000 0.00000 0.00004 0.00004 3.10853 D27 1.04649 -0.00000 0.00000 -0.00002 -0.00002 1.04647 D28 -3.10637 0.00000 0.00000 0.00003 0.00003 -3.10635 D29 -1.08352 -0.00000 0.00000 0.00003 0.00003 -1.08350 D30 -3.14023 -0.00001 0.00000 -0.00006 -0.00006 -3.14029 D31 -1.02390 -0.00001 0.00000 -0.00017 -0.00017 -1.02406 D32 1.02204 0.00002 0.00000 0.00023 0.00023 1.02227 D33 1.01316 -0.00001 0.00000 -0.00004 -0.00004 1.01312 D34 3.12949 -0.00001 0.00000 -0.00015 -0.00015 3.12934 D35 -1.10775 0.00002 0.00000 0.00025 0.00025 -1.10751 D36 -1.00996 -0.00001 0.00000 -0.00017 -0.00017 -1.01013 D37 1.10638 -0.00002 0.00000 -0.00028 -0.00028 1.10610 D38 -3.13087 0.00002 0.00000 0.00012 0.00012 -3.13075 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.062892 0.001800 NO RMS Displacement 0.013222 0.001200 NO Predicted change in Energy=-3.729147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051534 -1.227621 0.368219 2 6 0 0.123901 -0.473371 1.308645 3 8 0 1.263928 -0.303008 2.049427 4 6 0 2.463382 0.041262 1.323832 5 6 0 6.196509 -0.023839 2.480595 6 6 0 4.986081 0.202455 1.569052 7 6 0 3.659458 -0.184728 2.235973 8 6 0 -1.040400 0.271297 1.916639 9 1 0 -1.966407 0.003124 1.406205 10 1 0 -1.113857 0.033925 2.983211 11 1 0 -0.872481 1.351817 1.840163 12 1 0 2.393877 1.095799 1.022307 13 1 0 2.529507 -0.575501 0.420665 14 1 0 3.680522 -1.241793 2.531045 15 1 0 3.519024 0.396738 3.156788 16 1 0 4.949271 1.258659 1.266583 17 1 0 5.112158 -0.376264 0.643380 18 1 0 7.129103 0.260851 1.980952 19 1 0 6.115878 0.568028 3.400393 20 1 0 6.281396 -1.077829 2.771258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207697 0.000000 3 O 2.269640 1.370197 0.000000 4 C 2.887953 2.395464 1.443503 0.000000 5 C 6.608475 6.200977 4.959254 3.908782 0.000000 6 C 5.276065 4.915826 3.786908 2.539710 1.532076 7 C 4.194430 3.666526 2.405692 1.521075 2.553890 8 C 2.415922 1.509895 2.378526 3.561015 7.264847 9 H 2.581518 2.146148 3.307947 4.430719 8.233362 10 H 3.128549 2.143260 2.576691 3.943378 7.327852 11 H 3.110294 2.146299 2.710439 3.621068 7.230021 12 H 3.363433 2.774360 2.070850 1.098998 4.223766 13 H 2.562881 2.566297 2.080579 1.095664 4.241998 14 H 4.224639 3.838527 2.636893 2.141267 2.795737 15 H 4.736892 3.962270 2.607940 2.144871 2.793394 16 H 5.565651 5.126977 4.078407 2.768570 2.161997 17 H 5.139108 5.033360 4.097708 2.766470 2.162263 18 H 7.410023 7.075587 5.892615 4.716883 1.095639 19 H 7.013893 6.431462 5.111285 4.234420 1.096739 20 H 6.678938 6.357621 5.127999 4.233750 1.096625 6 7 8 9 10 6 C 0.000000 7 C 1.534478 0.000000 8 C 6.036889 4.732716 0.000000 9 H 6.957251 5.689829 1.090848 0.000000 10 H 6.263984 4.836394 1.095133 1.792970 0.000000 11 H 5.976394 4.801678 1.096161 1.789963 1.761153 12 H 2.795803 2.171274 3.643336 4.511474 4.156551 13 H 2.821128 2.173669 3.962227 4.638894 4.495792 14 H 2.171582 1.097678 4.995402 5.890916 4.981765 15 H 2.170462 1.098055 4.726738 5.771432 4.650306 16 H 1.099277 2.164880 6.105213 7.030112 6.419370 17 H 1.098945 2.164112 6.316209 7.129651 6.663808 18 H 2.183029 3.507423 8.169763 9.117295 8.306769 19 H 2.182635 2.820730 7.314499 8.343814 7.261431 20 H 2.182262 2.821120 7.493945 8.429596 7.481356 11 12 13 14 15 11 H 0.000000 12 H 3.376911 0.000000 13 H 4.159694 1.781464 0.000000 14 H 5.285260 3.065303 2.494491 0.000000 15 H 4.683054 2.512101 3.067696 1.761369 0.000000 16 H 5.850681 2.572204 3.151980 3.075850 2.522180 17 H 6.343064 3.114419 2.599882 2.522301 3.074545 18 H 8.076842 4.902908 4.928516 3.801744 3.799175 19 H 7.203180 4.448272 4.800885 3.156292 2.613873 20 H 7.612363 4.785007 4.455815 2.617084 3.154945 16 17 18 19 20 16 H 0.000000 17 H 1.757239 0.000000 18 H 2.501522 2.502615 0.000000 19 H 2.528060 3.082250 1.770818 0.000000 20 H 3.081847 2.527286 1.770666 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8034825 0.6956623 0.6614704 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2085440798 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002001 -0.005753 0.002360 Rot= 1.000000 -0.000352 -0.000124 -0.000288 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322291715 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002902546 0.007156600 -0.005965123 2 6 -0.003531184 -0.014137720 0.008487657 3 8 -0.001011148 0.014327820 -0.001726751 4 6 0.001607316 -0.007389109 -0.000797759 5 6 -0.000002055 0.000000788 -0.000000975 6 6 0.000001428 -0.000002071 0.000000389 7 6 0.000000210 0.000002056 0.000000470 8 6 0.000031518 0.000032740 0.000018045 9 1 0.000003540 0.000000176 -0.000003618 10 1 -0.000002092 0.000001885 -0.000001867 11 1 -0.000002631 0.000003476 -0.000000332 12 1 0.000005773 0.000006032 -0.000004389 13 1 -0.000004684 -0.000000970 -0.000006839 14 1 0.000001341 -0.000000746 0.000000796 15 1 -0.000000346 -0.000000247 -0.000000902 16 1 -0.000000588 -0.000000570 0.000000671 17 1 -0.000000929 0.000000408 -0.000000513 18 1 0.000000873 -0.000000101 0.000000332 19 1 0.000000819 -0.000000512 0.000000867 20 1 0.000000291 0.000000063 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.014327820 RMS 0.003283091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011561130 RMS 0.001536319 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.75D-05 DEPred=-3.73D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.5848D-01 1.6428D-01 Trust test= 1.01D+00 RLast= 5.48D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00110 0.00234 0.00238 0.00259 Eigenvalues --- 0.03402 0.03480 0.03920 0.04174 0.04733 Eigenvalues --- 0.05390 0.05422 0.05451 0.06245 0.06320 Eigenvalues --- 0.06727 0.08244 0.08537 0.11231 0.11944 Eigenvalues --- 0.12487 0.13314 0.14351 0.15660 0.15853 Eigenvalues --- 0.16024 0.16204 0.16332 0.20083 0.21234 Eigenvalues --- 0.21867 0.23966 0.24629 0.26934 0.28093 Eigenvalues --- 0.29391 0.31384 0.33336 0.34036 0.34321 Eigenvalues --- 0.34600 0.34701 0.34791 0.34813 0.34816 Eigenvalues --- 0.34827 0.34844 0.34926 0.34991 0.35141 Eigenvalues --- 0.37603 0.44489 0.899031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.84117589D-07 EMin= 1.01389291D-03 Quartic linear search produced a step of 0.02319. Iteration 1 RMS(Cart)= 0.00352292 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28222 0.00000 -0.00002 0.00002 -0.00000 2.28221 R2 2.58930 -0.00001 0.00007 0.00002 0.00009 2.58939 R3 2.85329 0.00000 -0.00001 -0.00008 -0.00009 2.85320 R4 2.72782 -0.00002 -0.00002 -0.00008 -0.00010 2.72773 R5 2.87442 0.00000 -0.00000 0.00004 0.00004 2.87446 R6 2.07680 0.00001 0.00001 0.00002 0.00003 2.07684 R7 2.07051 0.00001 0.00001 -0.00001 0.00000 2.07051 R8 2.89520 -0.00000 0.00000 0.00000 0.00000 2.89521 R9 2.07046 0.00000 -0.00000 0.00001 0.00001 2.07046 R10 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R11 2.07232 -0.00000 -0.00000 -0.00000 -0.00000 2.07232 R12 2.89974 -0.00000 -0.00000 -0.00000 -0.00000 2.89974 R13 2.07733 -0.00000 -0.00000 0.00000 0.00000 2.07733 R14 2.07671 0.00000 -0.00000 0.00000 0.00000 2.07671 R15 2.07431 0.00000 -0.00000 0.00000 -0.00000 2.07431 R16 2.07502 -0.00000 -0.00000 0.00000 0.00000 2.07503 R17 2.06140 -0.00000 0.00000 0.00001 0.00001 2.06142 R18 2.06950 -0.00000 0.00000 -0.00006 -0.00006 2.06944 R19 2.07144 0.00000 -0.00000 0.00005 0.00005 2.07149 A1 2.15136 -0.00049 -0.00010 -0.00030 -0.00040 2.15096 A2 2.18385 0.00082 0.00009 0.00039 0.00048 2.18433 A3 1.94181 0.00016 0.00007 -0.00006 0.00001 1.94182 A4 2.03672 -0.00003 -0.00002 0.00010 0.00008 2.03680 A5 1.89286 -0.00000 -0.00000 0.00020 0.00020 1.89306 A6 1.89042 0.00001 0.00005 -0.00013 -0.00009 1.89033 A7 1.90736 -0.00000 0.00001 -0.00006 -0.00006 1.90730 A8 1.93566 -0.00000 -0.00002 -0.00006 -0.00008 1.93558 A9 1.94252 0.00001 -0.00003 -0.00003 -0.00006 1.94246 A10 1.89420 -0.00000 -0.00001 0.00008 0.00008 1.89428 A11 1.94205 0.00000 -0.00000 0.00002 0.00002 1.94207 A12 1.94034 0.00000 -0.00000 0.00001 0.00001 1.94035 A13 1.93994 -0.00000 -0.00000 -0.00000 -0.00000 1.93994 A14 1.88053 -0.00000 0.00000 -0.00001 -0.00001 1.88053 A15 1.88044 -0.00000 0.00000 -0.00001 -0.00001 1.88043 A16 1.87767 -0.00000 0.00000 -0.00001 -0.00001 1.87766 A17 1.96837 0.00000 -0.00000 0.00003 0.00003 1.96839 A18 1.90930 0.00000 -0.00000 0.00000 0.00000 1.90930 A19 1.91000 0.00000 -0.00000 0.00001 0.00000 1.91001 A20 1.91036 -0.00000 0.00000 -0.00002 -0.00002 1.91034 A21 1.90965 -0.00000 0.00000 -0.00001 -0.00000 1.90964 A22 1.85256 0.00000 0.00000 -0.00001 -0.00001 1.85255 A23 1.96243 -0.00000 0.00001 0.00001 0.00001 1.96245 A24 1.89586 0.00000 -0.00001 0.00002 0.00001 1.89586 A25 1.90036 -0.00000 -0.00001 0.00001 -0.00000 1.90036 A26 1.92115 -0.00000 0.00001 -0.00000 0.00001 1.92115 A27 1.91923 0.00000 0.00000 -0.00002 -0.00002 1.91921 A28 1.86187 -0.00000 0.00000 -0.00001 -0.00000 1.86187 A29 1.92295 -0.00001 0.00003 -0.00000 0.00002 1.92298 A30 1.91452 0.00001 -0.00003 0.00031 0.00028 1.91480 A31 1.91764 0.00000 0.00001 -0.00032 -0.00031 1.91733 A32 1.92356 0.00000 -0.00001 0.00021 0.00020 1.92377 A33 1.91742 -0.00000 0.00002 -0.00028 -0.00027 1.91715 A34 1.86699 -0.00000 -0.00001 0.00009 0.00007 1.86706 D1 0.94248 -0.01156 0.00000 0.00000 -0.00000 0.94248 D2 -2.31279 -0.00698 0.00052 0.00033 0.00085 -2.31194 D3 0.03505 0.00229 -0.00003 0.00404 0.00401 0.03906 D4 2.15561 0.00229 -0.00004 0.00450 0.00446 2.16007 D5 -2.07989 0.00229 -0.00007 0.00460 0.00453 -2.07535 D6 -2.99032 -0.00229 -0.00055 0.00376 0.00321 -2.98711 D7 -0.86976 -0.00229 -0.00056 0.00422 0.00366 -0.86610 D8 1.17793 -0.00229 -0.00059 0.00432 0.00373 1.18166 D9 -2.87609 0.00000 -0.00032 0.00523 0.00491 -2.87118 D10 1.30499 0.00000 -0.00033 0.00526 0.00494 1.30992 D11 -0.75561 0.00000 -0.00035 0.00528 0.00493 -0.75068 D12 -3.10598 -0.00000 -0.00003 0.00037 0.00034 -3.10564 D13 1.04658 -0.00000 -0.00004 0.00036 0.00032 1.04689 D14 -0.97463 -0.00000 -0.00003 0.00035 0.00032 -0.97431 D15 -1.03221 0.00000 0.00001 0.00029 0.00031 -1.03190 D16 3.12035 0.00000 0.00001 0.00028 0.00029 3.12064 D17 1.09914 0.00000 0.00002 0.00027 0.00029 1.09943 D18 1.07847 -0.00000 -0.00002 0.00033 0.00031 1.07878 D19 -1.05216 0.00000 -0.00003 0.00032 0.00029 -1.05187 D20 -3.07336 0.00000 -0.00002 0.00031 0.00029 -3.07307 D21 -3.14090 0.00000 -0.00000 0.00003 0.00003 -3.14087 D22 -1.01053 -0.00000 0.00000 0.00002 0.00002 -1.01050 D23 1.01232 0.00000 0.00000 0.00001 0.00001 1.01233 D24 -1.04470 0.00000 -0.00000 0.00004 0.00004 -1.04466 D25 1.08567 -0.00000 0.00000 0.00003 0.00003 1.08571 D26 3.10853 0.00000 0.00000 0.00002 0.00002 3.10855 D27 1.04647 0.00000 -0.00000 0.00003 0.00003 1.04649 D28 -3.10635 -0.00000 0.00000 0.00002 0.00002 -3.10632 D29 -1.08350 0.00000 0.00000 0.00001 0.00001 -1.08348 D30 -3.14029 -0.00000 -0.00000 0.00006 0.00006 -3.14023 D31 -1.02406 0.00000 -0.00000 0.00008 0.00008 -1.02399 D32 1.02227 -0.00000 0.00001 0.00006 0.00006 1.02234 D33 1.01312 -0.00000 -0.00000 0.00005 0.00005 1.01317 D34 3.12934 0.00000 -0.00000 0.00007 0.00007 3.12942 D35 -1.10751 -0.00000 0.00001 0.00005 0.00006 -1.10745 D36 -1.01013 0.00000 -0.00000 0.00008 0.00008 -1.01005 D37 1.10610 0.00000 -0.00001 0.00010 0.00010 1.10620 D38 -3.13075 0.00000 0.00000 0.00008 0.00008 -3.13067 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.016644 0.001800 NO RMS Displacement 0.003524 0.001200 NO Predicted change in Energy=-2.829221D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.054207 -1.231603 0.371787 2 6 0 0.124357 -0.474641 1.310199 3 8 0 1.263731 -0.300472 2.051193 4 6 0 2.463049 0.043828 1.325492 5 6 0 6.196960 -0.025514 2.479624 6 6 0 4.986033 0.203119 1.569326 7 6 0 3.659622 -0.184429 2.236455 8 6 0 -1.041187 0.270665 1.914902 9 1 0 -1.967010 -0.002734 1.406898 10 1 0 -1.113059 0.039874 2.982993 11 1 0 -0.875943 1.351100 1.831356 12 1 0 2.394207 1.098896 1.025614 13 1 0 2.528105 -0.571680 0.421390 14 1 0 3.680260 -1.242005 2.529719 15 1 0 3.520152 0.395555 3.158353 16 1 0 4.949649 1.259878 1.268747 17 1 0 5.111119 -0.374030 0.642537 18 1 0 7.129390 0.259515 1.979862 19 1 0 6.117318 0.564748 3.400541 20 1 0 6.281426 -1.080070 2.768347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207696 0.000000 3 O 2.269439 1.370248 0.000000 4 C 2.887697 2.395521 1.443450 0.000000 5 C 6.605379 6.200465 4.959426 3.908826 0.000000 6 C 5.274033 4.915526 3.786995 2.539739 1.532077 7 C 4.191965 3.666097 2.405843 1.521099 2.553913 8 C 2.416175 1.509847 2.378533 3.560692 7.266182 9 H 2.582033 2.146128 3.307786 4.431052 8.234177 10 H 3.130105 2.143400 2.575503 3.941557 7.327621 11 H 3.108999 2.146051 2.711867 3.621288 7.234727 12 H 3.366647 2.776549 2.070754 1.099015 4.223668 13 H 2.560884 2.564645 2.080494 1.095666 4.242066 14 H 4.219601 3.836733 2.637249 2.141292 2.795736 15 H 4.735542 3.962869 2.608006 2.144891 2.793433 16 H 5.565731 5.127739 4.078346 2.768605 2.161998 17 H 5.136252 5.032264 4.097819 2.766461 2.162268 18 H 7.407263 7.075162 5.892761 4.716933 1.095641 19 H 7.011528 6.431596 5.111424 4.234485 1.096740 20 H 6.674182 6.356275 5.128289 4.233791 1.096624 6 7 8 9 10 6 C 0.000000 7 C 1.534478 0.000000 8 C 6.037496 4.733720 0.000000 9 H 6.957986 5.690357 1.090855 0.000000 10 H 6.262908 4.835918 1.095102 1.793077 0.000000 11 H 5.979071 4.805549 1.096187 1.789821 1.761194 12 H 2.795639 2.171252 3.643999 4.514331 4.153766 13 H 2.821255 2.173651 3.959794 4.636916 4.493760 14 H 2.171585 1.097678 4.995821 5.889667 4.982426 15 H 2.170448 1.098056 4.729438 5.773663 4.650151 16 H 1.099277 2.164867 6.106240 7.032315 6.417435 17 H 1.098947 2.164109 6.315489 7.128956 6.662540 18 H 2.183049 3.507452 8.170843 9.118199 8.306171 19 H 2.182643 2.820750 7.316953 8.345838 7.261417 20 H 2.182263 2.821160 7.494899 8.429170 7.481895 11 12 13 14 15 11 H 0.000000 12 H 3.377382 0.000000 13 H 4.156036 1.781528 0.000000 14 H 5.288751 3.065303 2.494364 0.000000 15 H 4.690378 2.512174 3.067681 1.761368 0.000000 16 H 5.853407 2.572025 3.152221 3.075844 2.522127 17 H 6.343049 3.114140 2.599987 2.522339 3.074535 18 H 8.080778 4.902765 4.928645 3.801764 3.799203 19 H 7.210159 4.448274 4.800964 3.156254 2.613915 20 H 7.616855 4.784923 4.455793 2.617104 3.155029 16 17 18 19 20 16 H 0.000000 17 H 1.757233 0.000000 18 H 2.501535 2.502646 0.000000 19 H 2.528082 3.082260 1.770815 0.000000 20 H 3.081848 2.527287 1.770661 1.769754 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8038912 0.6957143 0.6616120 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2165629482 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000351 -0.004074 0.001087 Rot= 1.000000 0.000566 -0.000021 -0.000019 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322291728 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002794456 0.007145041 -0.005963199 2 6 -0.003370315 -0.014096436 0.008479403 3 8 -0.001062769 0.014330877 -0.001723154 4 6 0.001643150 -0.007378283 -0.000790399 5 6 -0.000001544 -0.000000431 0.000000982 6 6 0.000000604 0.000001437 -0.000002433 7 6 -0.000000177 -0.000001275 0.000002248 8 6 -0.000001754 0.000002113 -0.000000011 9 1 0.000000310 0.000004024 -0.000003129 10 1 -0.000002435 -0.000002669 -0.000002105 11 1 0.000003344 0.000000389 0.000004138 12 1 -0.000000310 -0.000000953 -0.000002122 13 1 0.000000598 -0.000003738 0.000001470 14 1 -0.000000648 -0.000000065 -0.000001038 15 1 -0.000000754 0.000000450 -0.000000509 16 1 0.000000380 0.000000484 0.000000632 17 1 -0.000000103 -0.000000603 0.000000424 18 1 -0.000001488 0.000000180 -0.000000888 19 1 -0.000000255 0.000000032 0.000000113 20 1 -0.000000290 -0.000000573 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.014330877 RMS 0.003275225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011542967 RMS 0.001533963 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-08 DEPred=-2.83D-08 R= 4.31D-01 Trust test= 4.31D-01 RLast= 1.30D-02 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00101 0.00123 0.00234 0.00238 0.00260 Eigenvalues --- 0.03402 0.03480 0.03906 0.04175 0.04733 Eigenvalues --- 0.05390 0.05422 0.05461 0.06250 0.06312 Eigenvalues --- 0.06728 0.08245 0.08539 0.11231 0.11937 Eigenvalues --- 0.12486 0.13306 0.14345 0.15657 0.15847 Eigenvalues --- 0.16023 0.16202 0.16338 0.20091 0.21236 Eigenvalues --- 0.21826 0.23819 0.24434 0.26940 0.28118 Eigenvalues --- 0.29395 0.31427 0.33025 0.34040 0.34318 Eigenvalues --- 0.34596 0.34693 0.34791 0.34813 0.34816 Eigenvalues --- 0.34825 0.34844 0.34929 0.34989 0.35129 Eigenvalues --- 0.37592 0.44430 0.898941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.70427809D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15477 0.84523 Iteration 1 RMS(Cart)= 0.00288742 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28221 -0.00001 0.00000 -0.00001 -0.00001 2.28221 R2 2.58939 0.00000 -0.00008 0.00008 0.00000 2.58940 R3 2.85320 0.00000 0.00008 -0.00007 0.00000 2.85320 R4 2.72773 -0.00000 0.00008 -0.00009 -0.00001 2.72772 R5 2.87446 -0.00000 -0.00004 0.00001 -0.00003 2.87443 R6 2.07684 -0.00000 -0.00003 0.00003 0.00000 2.07684 R7 2.07051 0.00000 -0.00000 0.00002 0.00002 2.07052 R8 2.89521 -0.00000 -0.00000 -0.00001 -0.00001 2.89520 R9 2.07046 -0.00000 -0.00000 0.00000 -0.00000 2.07046 R10 2.07254 0.00000 -0.00000 0.00000 -0.00000 2.07254 R11 2.07232 0.00000 0.00000 -0.00000 0.00000 2.07232 R12 2.89974 -0.00000 0.00000 -0.00000 -0.00000 2.89974 R13 2.07733 0.00000 -0.00000 -0.00000 -0.00000 2.07733 R14 2.07671 -0.00000 -0.00000 0.00000 -0.00000 2.07671 R15 2.07431 -0.00000 0.00000 0.00000 0.00000 2.07431 R16 2.07503 -0.00000 -0.00000 -0.00000 -0.00000 2.07502 R17 2.06142 0.00000 -0.00001 0.00001 -0.00001 2.06141 R18 2.06944 -0.00000 0.00005 -0.00001 0.00004 2.06948 R19 2.07149 0.00000 -0.00004 0.00000 -0.00004 2.07145 A1 2.15096 -0.00038 0.00034 -0.00037 -0.00003 2.15093 A2 2.18433 0.00071 -0.00041 0.00044 0.00004 2.18437 A3 1.94182 0.00015 -0.00001 0.00000 -0.00000 1.94181 A4 2.03680 -0.00001 -0.00007 -0.00009 -0.00016 2.03664 A5 1.89306 -0.00000 -0.00017 0.00002 -0.00015 1.89292 A6 1.89033 0.00000 0.00008 0.00008 0.00015 1.89048 A7 1.90730 -0.00000 0.00005 -0.00001 0.00004 1.90734 A8 1.93558 0.00000 0.00007 -0.00004 0.00003 1.93561 A9 1.94246 0.00000 0.00005 -0.00000 0.00004 1.94251 A10 1.89428 0.00000 -0.00006 -0.00005 -0.00011 1.89417 A11 1.94207 -0.00000 -0.00002 0.00001 -0.00001 1.94206 A12 1.94035 0.00000 -0.00001 0.00001 0.00000 1.94035 A13 1.93994 -0.00000 0.00000 -0.00000 -0.00000 1.93994 A14 1.88053 0.00000 0.00001 -0.00000 0.00000 1.88053 A15 1.88043 0.00000 0.00001 -0.00000 0.00000 1.88044 A16 1.87766 0.00000 0.00001 -0.00001 0.00000 1.87766 A17 1.96839 -0.00000 -0.00002 0.00001 -0.00001 1.96838 A18 1.90930 0.00000 -0.00000 -0.00000 -0.00001 1.90930 A19 1.91001 0.00000 -0.00000 0.00001 0.00000 1.91001 A20 1.91034 0.00000 0.00001 -0.00000 0.00001 1.91035 A21 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A22 1.85255 -0.00000 0.00001 -0.00001 0.00001 1.85255 A23 1.96245 -0.00000 -0.00001 0.00000 -0.00001 1.96244 A24 1.89586 0.00000 -0.00001 0.00000 -0.00000 1.89586 A25 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A26 1.92115 0.00000 -0.00000 0.00000 -0.00000 1.92115 A27 1.91921 0.00000 0.00002 0.00000 0.00002 1.91923 A28 1.86187 0.00000 0.00000 -0.00001 -0.00000 1.86186 A29 1.92298 0.00000 -0.00002 0.00002 -0.00000 1.92297 A30 1.91480 0.00000 -0.00024 0.00006 -0.00018 1.91462 A31 1.91733 -0.00000 0.00026 -0.00009 0.00017 1.91750 A32 1.92377 0.00000 -0.00017 0.00001 -0.00016 1.92360 A33 1.91715 0.00000 0.00023 -0.00001 0.00021 1.91736 A34 1.86706 -0.00000 -0.00006 0.00002 -0.00004 1.86702 D1 0.94248 -0.01154 0.00000 0.00000 -0.00000 0.94248 D2 -2.31194 -0.00700 -0.00072 0.00072 0.00000 -2.31193 D3 0.03906 0.00228 -0.00339 0.00016 -0.00323 0.03583 D4 2.16007 0.00228 -0.00377 0.00023 -0.00355 2.15652 D5 -2.07535 0.00228 -0.00383 0.00023 -0.00360 -2.07896 D6 -2.98711 -0.00229 -0.00272 -0.00051 -0.00323 -2.99033 D7 -0.86610 -0.00228 -0.00310 -0.00045 -0.00355 -0.86965 D8 1.18166 -0.00229 -0.00316 -0.00045 -0.00360 1.17806 D9 -2.87118 -0.00000 -0.00415 0.00010 -0.00405 -2.87523 D10 1.30992 -0.00000 -0.00417 0.00009 -0.00409 1.30584 D11 -0.75068 -0.00001 -0.00417 0.00010 -0.00406 -0.75474 D12 -3.10564 -0.00000 -0.00028 -0.00011 -0.00039 -3.10604 D13 1.04689 -0.00000 -0.00027 -0.00011 -0.00038 1.04651 D14 -0.97431 -0.00000 -0.00027 -0.00010 -0.00037 -0.97468 D15 -1.03190 0.00000 -0.00026 -0.00002 -0.00028 -1.03218 D16 3.12064 0.00000 -0.00024 -0.00003 -0.00027 3.12037 D17 1.09943 -0.00000 -0.00024 -0.00002 -0.00026 1.09917 D18 1.07878 0.00000 -0.00026 -0.00011 -0.00037 1.07841 D19 -1.05187 0.00000 -0.00025 -0.00011 -0.00036 -1.05222 D20 -3.07307 0.00000 -0.00025 -0.00010 -0.00035 -3.07342 D21 -3.14087 -0.00000 -0.00002 0.00002 -0.00000 -3.14088 D22 -1.01050 -0.00000 -0.00002 0.00002 -0.00000 -1.01051 D23 1.01233 0.00000 -0.00001 0.00001 0.00000 1.01234 D24 -1.04466 -0.00000 -0.00003 0.00002 -0.00001 -1.04467 D25 1.08571 -0.00000 -0.00003 0.00003 -0.00000 1.08571 D26 3.10855 0.00000 -0.00002 0.00002 0.00000 3.10855 D27 1.04649 0.00000 -0.00002 0.00002 -0.00000 1.04649 D28 -3.10632 -0.00000 -0.00002 0.00002 0.00000 -3.10632 D29 -1.08348 0.00000 -0.00001 0.00002 0.00001 -1.08348 D30 -3.14023 -0.00000 -0.00005 0.00002 -0.00003 -3.14026 D31 -1.02399 -0.00000 -0.00007 0.00002 -0.00004 -1.02403 D32 1.02234 0.00000 -0.00005 0.00002 -0.00004 1.02230 D33 1.01317 0.00000 -0.00004 0.00002 -0.00002 1.01315 D34 3.12942 -0.00000 -0.00006 0.00002 -0.00004 3.12938 D35 -1.10745 0.00000 -0.00005 0.00002 -0.00003 -1.10748 D36 -1.01005 -0.00000 -0.00006 0.00003 -0.00004 -1.01009 D37 1.10620 -0.00000 -0.00008 0.00003 -0.00005 1.10615 D38 -3.13067 0.00000 -0.00007 0.00003 -0.00004 -3.13071 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.013425 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-1.188634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.052493 -1.228650 0.369004 2 6 0 0.123952 -0.473982 1.309157 3 8 0 1.263876 -0.302942 2.050037 4 6 0 2.463157 0.041609 1.324403 5 6 0 6.196574 -0.024064 2.480246 6 6 0 4.985929 0.202638 1.569099 7 6 0 3.659451 -0.184759 2.236181 8 6 0 -1.040407 0.271315 1.916153 9 1 0 -1.966332 0.002710 1.405789 10 1 0 -1.114119 0.035160 2.982967 11 1 0 -0.872346 1.351732 1.838460 12 1 0 2.393667 1.096285 1.023294 13 1 0 2.529093 -0.574782 0.420955 14 1 0 3.680554 -1.241935 2.530856 15 1 0 3.519248 0.396363 3.157248 16 1 0 4.949086 1.258965 1.267064 17 1 0 5.111751 -0.375707 0.643158 18 1 0 7.129059 0.260812 1.980500 19 1 0 6.116190 0.567411 3.400319 20 1 0 6.281508 -1.078179 2.770443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207691 0.000000 3 O 2.269417 1.370250 0.000000 4 C 2.887498 2.395401 1.443445 0.000000 5 C 6.607428 6.200856 4.959271 3.908797 0.000000 6 C 5.275187 4.915710 3.786897 2.539721 1.532072 7 C 4.193590 3.666439 2.405701 1.521085 2.553897 8 C 2.416195 1.509849 2.378532 3.560603 7.264939 9 H 2.582020 2.146126 3.307978 4.430407 8.233359 10 H 3.129058 2.143289 2.576729 3.943068 7.328198 11 H 3.110145 2.146161 2.710379 3.620257 7.230100 12 H 3.363705 2.774719 2.070860 1.099016 4.223742 13 H 2.561989 2.565885 2.080523 1.095674 4.241979 14 H 4.223341 3.838193 2.636898 2.141278 2.795734 15 H 4.736387 3.962446 2.607997 2.144878 2.793415 16 H 5.565192 5.127065 4.078403 2.768589 2.161990 17 H 5.137973 5.033027 4.097651 2.766460 2.162264 18 H 7.408994 7.075461 5.892625 4.716901 1.095640 19 H 7.013068 6.431514 5.111333 4.234447 1.096740 20 H 6.677587 6.357350 5.128021 4.233764 1.096625 6 7 8 9 10 6 C 0.000000 7 C 1.534477 0.000000 8 C 6.036711 4.732767 0.000000 9 H 6.957051 5.689826 1.090852 0.000000 10 H 6.263997 4.836634 1.095124 1.792989 0.000000 11 H 5.975982 4.801684 1.096167 1.789935 1.761168 12 H 2.795770 2.171261 3.642888 4.511296 4.155824 13 H 2.821109 2.173677 3.961417 4.638128 4.495434 14 H 2.171582 1.097680 4.995524 5.890861 4.982397 15 H 2.170460 1.098055 4.727198 5.771842 4.650692 16 H 1.099277 2.164875 6.104981 7.029966 6.419072 17 H 1.098946 2.164108 6.315711 7.129100 6.663707 18 H 2.183035 3.507433 8.169726 9.117184 8.306976 19 H 2.182639 2.820735 7.314868 8.344111 7.261876 20 H 2.182256 2.821137 7.494089 8.429558 7.481978 11 12 13 14 15 11 H 0.000000 12 H 3.375884 0.000000 13 H 4.158192 1.781464 0.000000 14 H 5.285398 3.065305 2.494522 0.000000 15 H 4.683806 2.512087 3.067707 1.761366 0.000000 16 H 5.850143 2.572169 3.151967 3.075849 2.522164 17 H 6.342099 3.114361 2.599832 2.522317 3.074542 18 H 8.076681 4.902876 4.928497 3.801753 3.799190 19 H 7.203763 4.448272 4.800883 3.156267 2.613895 20 H 7.612535 4.784989 4.455796 2.617093 3.154991 16 17 18 19 20 16 H 0.000000 17 H 1.757235 0.000000 18 H 2.501516 2.502633 0.000000 19 H 2.528073 3.082257 1.770817 0.000000 20 H 3.081839 2.527279 1.770663 1.769757 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8028913 0.6957258 0.6615495 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2159787077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000249 0.002835 -0.000765 Rot= 1.000000 -0.000434 0.000016 0.000001 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322291845 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002790979 0.007148371 -0.005947661 2 6 -0.003367869 -0.014094941 0.008434252 3 8 -0.001054805 0.014330308 -0.001677585 4 6 0.001634263 -0.007382760 -0.000811231 5 6 0.000000186 -0.000000682 0.000000927 6 6 -0.000000016 0.000000557 -0.000001595 7 6 -0.000000755 -0.000000066 0.000000728 8 6 -0.000000003 0.000000203 0.000001110 9 1 -0.000000754 -0.000000125 0.000000298 10 1 -0.000000440 -0.000000328 -0.000000506 11 1 0.000000326 -0.000000405 -0.000000258 12 1 -0.000000024 0.000000687 0.000001000 13 1 -0.000000637 -0.000000116 0.000000620 14 1 0.000000568 -0.000000110 -0.000000628 15 1 -0.000000081 0.000000010 -0.000000181 16 1 -0.000000717 0.000000081 0.000000403 17 1 -0.000000351 -0.000000009 0.000000209 18 1 -0.000000287 -0.000000029 -0.000000071 19 1 0.000000089 -0.000000221 0.000000106 20 1 0.000000328 -0.000000425 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.014330308 RMS 0.003272432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011531454 RMS 0.001532442 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-07 DEPred=-1.19D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.11D-02 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00101 0.00125 0.00234 0.00238 0.00260 Eigenvalues --- 0.03402 0.03480 0.03876 0.04176 0.04734 Eigenvalues --- 0.05390 0.05423 0.05472 0.06243 0.06315 Eigenvalues --- 0.06728 0.08245 0.08538 0.11233 0.11931 Eigenvalues --- 0.12480 0.13296 0.14341 0.15659 0.15849 Eigenvalues --- 0.16024 0.16197 0.16313 0.20146 0.21405 Eigenvalues --- 0.21822 0.23728 0.24326 0.27005 0.28119 Eigenvalues --- 0.29409 0.31448 0.33010 0.34045 0.34320 Eigenvalues --- 0.34606 0.34712 0.34791 0.34814 0.34818 Eigenvalues --- 0.34826 0.34844 0.34934 0.34989 0.35138 Eigenvalues --- 0.37952 0.44411 0.898911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.13926446D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97531 0.02029 0.00439 Iteration 1 RMS(Cart)= 0.00005560 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28221 -0.00000 0.00000 -0.00000 -0.00000 2.28220 R2 2.58940 0.00000 -0.00000 0.00001 0.00001 2.58940 R3 2.85320 0.00000 0.00000 0.00000 0.00000 2.85320 R4 2.72772 0.00000 0.00000 0.00001 0.00001 2.72772 R5 2.87443 -0.00000 0.00000 -0.00000 -0.00000 2.87443 R6 2.07684 0.00000 -0.00000 0.00000 0.00000 2.07684 R7 2.07052 -0.00000 -0.00000 -0.00000 -0.00000 2.07052 R8 2.89520 0.00000 0.00000 0.00000 0.00000 2.89520 R9 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R10 2.07254 0.00000 -0.00000 0.00000 -0.00000 2.07254 R11 2.07232 0.00000 -0.00000 0.00000 0.00000 2.07232 R12 2.89974 -0.00000 0.00000 -0.00000 -0.00000 2.89974 R13 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 R14 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 R15 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 R16 2.07502 -0.00000 0.00000 -0.00000 -0.00000 2.07502 R17 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R18 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 R19 2.07145 -0.00000 0.00000 -0.00000 -0.00000 2.07145 A1 2.15093 -0.00037 0.00000 0.00001 0.00001 2.15094 A2 2.18437 0.00070 -0.00000 -0.00001 -0.00001 2.18436 A3 1.94181 0.00015 0.00000 -0.00000 -0.00000 1.94181 A4 2.03664 -0.00000 0.00000 -0.00002 -0.00001 2.03662 A5 1.89292 -0.00000 0.00000 -0.00000 -0.00000 1.89292 A6 1.89048 0.00000 -0.00000 -0.00000 -0.00001 1.89048 A7 1.90734 -0.00000 -0.00000 -0.00000 -0.00001 1.90734 A8 1.93561 -0.00000 -0.00000 -0.00000 -0.00000 1.93561 A9 1.94251 0.00000 -0.00000 0.00000 0.00000 1.94251 A10 1.89417 0.00000 0.00000 0.00001 0.00001 1.89418 A11 1.94206 -0.00000 0.00000 -0.00000 -0.00000 1.94206 A12 1.94035 0.00000 -0.00000 -0.00000 -0.00000 1.94035 A13 1.93994 0.00000 0.00000 0.00000 0.00000 1.93994 A14 1.88053 0.00000 -0.00000 -0.00000 -0.00000 1.88053 A15 1.88044 -0.00000 -0.00000 -0.00000 -0.00000 1.88044 A16 1.87766 -0.00000 -0.00000 0.00000 0.00000 1.87766 A17 1.96838 -0.00000 0.00000 -0.00000 -0.00000 1.96838 A18 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A19 1.91001 0.00000 -0.00000 0.00000 0.00000 1.91001 A20 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A21 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A22 1.85255 0.00000 -0.00000 0.00000 0.00000 1.85256 A23 1.96244 -0.00000 0.00000 -0.00000 -0.00000 1.96244 A24 1.89586 0.00000 0.00000 0.00000 0.00000 1.89586 A25 1.90036 -0.00000 0.00000 -0.00000 -0.00000 1.90036 A26 1.92115 -0.00000 0.00000 -0.00000 -0.00000 1.92115 A27 1.91923 0.00000 -0.00000 0.00000 0.00000 1.91923 A28 1.86186 0.00000 0.00000 0.00000 0.00000 1.86187 A29 1.92297 0.00000 -0.00000 0.00000 0.00000 1.92298 A30 1.91462 0.00000 0.00000 0.00000 0.00001 1.91463 A31 1.91750 -0.00000 -0.00000 -0.00000 -0.00001 1.91750 A32 1.92360 -0.00000 0.00000 -0.00001 -0.00000 1.92360 A33 1.91736 0.00000 -0.00000 0.00000 -0.00000 1.91736 A34 1.86702 0.00000 0.00000 0.00000 0.00000 1.86702 D1 0.94248 -0.01153 0.00000 0.00000 0.00000 0.94248 D2 -2.31193 -0.00700 -0.00000 -0.00001 -0.00000 -2.31194 D3 0.03583 0.00228 0.00006 -0.00000 0.00006 0.03589 D4 2.15652 0.00228 0.00007 -0.00001 0.00006 2.15658 D5 -2.07896 0.00228 0.00007 -0.00000 0.00006 -2.07889 D6 -2.99033 -0.00228 0.00007 -0.00001 0.00006 -2.99028 D7 -0.86965 -0.00228 0.00007 -0.00001 0.00006 -0.86959 D8 1.17806 -0.00228 0.00007 -0.00001 0.00006 1.17812 D9 -2.87523 -0.00000 0.00008 0.00001 0.00009 -2.87514 D10 1.30584 0.00000 0.00008 0.00002 0.00010 1.30594 D11 -0.75474 -0.00000 0.00008 0.00001 0.00009 -0.75465 D12 -3.10604 -0.00000 0.00001 0.00000 0.00001 -3.10602 D13 1.04651 0.00000 0.00001 0.00001 0.00001 1.04653 D14 -0.97468 -0.00000 0.00001 0.00000 0.00001 -0.97468 D15 -1.03218 -0.00000 0.00001 -0.00000 0.00000 -1.03218 D16 3.12037 -0.00000 0.00001 0.00000 0.00001 3.12037 D17 1.09917 -0.00000 0.00001 -0.00001 -0.00000 1.09917 D18 1.07841 0.00000 0.00001 0.00001 0.00002 1.07843 D19 -1.05222 0.00000 0.00001 0.00001 0.00002 -1.05220 D20 -3.07342 0.00000 0.00001 0.00001 0.00001 -3.07341 D21 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D22 -1.01051 -0.00000 -0.00000 -0.00001 -0.00001 -1.01051 D23 1.01234 0.00000 -0.00000 0.00000 0.00000 1.01234 D24 -1.04467 -0.00000 -0.00000 -0.00001 -0.00001 -1.04467 D25 1.08571 -0.00000 -0.00000 -0.00001 -0.00001 1.08569 D26 3.10855 0.00000 -0.00000 -0.00000 -0.00000 3.10855 D27 1.04649 0.00000 -0.00000 -0.00000 -0.00000 1.04649 D28 -3.10632 -0.00000 -0.00000 -0.00001 -0.00001 -3.10633 D29 -1.08348 0.00000 -0.00000 0.00000 0.00000 -1.08348 D30 -3.14026 -0.00000 0.00000 -0.00001 -0.00001 -3.14027 D31 -1.02403 0.00000 0.00000 -0.00001 -0.00001 -1.02404 D32 1.02230 0.00000 0.00000 -0.00001 -0.00001 1.02229 D33 1.01315 -0.00000 0.00000 -0.00001 -0.00001 1.01313 D34 3.12938 -0.00000 0.00000 -0.00001 -0.00001 3.12937 D35 -1.10748 -0.00000 0.00000 -0.00001 -0.00001 -1.10749 D36 -1.01009 -0.00000 0.00000 -0.00001 -0.00001 -1.01010 D37 1.10615 -0.00000 0.00000 -0.00001 -0.00001 1.10613 D38 -3.13071 0.00000 0.00000 -0.00001 -0.00001 -3.13072 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.028660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2077 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5098 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4434 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.099 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0957 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0951 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.2392 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.1552 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.2576 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.6908 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4561 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.3166 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2826 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9022 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.2976 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.5277 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2719 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1738 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1502 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7464 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.741 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5822 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7799 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3948 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4354 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4553 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4146 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1435 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4395 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6246 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.8826 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0738 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9636 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6768 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.1783 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.6999 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8649 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2143 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8569 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9723 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 53.9999 -DE/DX = -0.0115 ! ! D2 D(8,2,3,4) -132.4641 -DE/DX = -0.007 ! ! D3 D(1,2,8,9) 2.0532 -DE/DX = 0.0023 ! ! D4 D(1,2,8,10) 123.5596 -DE/DX = 0.0023 ! ! D5 D(1,2,8,11) -119.1154 -DE/DX = 0.0023 ! ! D6 D(3,2,8,9) -171.3336 -DE/DX = -0.0023 ! ! D7 D(3,2,8,10) -49.8271 -DE/DX = -0.0023 ! ! D8 D(3,2,8,11) 67.4979 -DE/DX = -0.0023 ! ! D9 D(2,3,4,7) -164.7384 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 74.819 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -43.2433 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -177.9627 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.9609 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -55.8453 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.1396 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.784 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.9778 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.7885 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.2879 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.0941 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.959 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.8977 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 58.0026 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.855 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.2063 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.1067 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9597 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.979 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0787 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9238 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6725 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5734 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.049 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3002 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4539 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8736 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3776 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01395113 RMS(Int)= 0.00404748 Iteration 2 RMS(Cart)= 0.00016208 RMS(Int)= 0.00404588 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00404588 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404588 Iteration 1 RMS(Cart)= 0.00525997 RMS(Int)= 0.00152423 Iteration 2 RMS(Cart)= 0.00198171 RMS(Int)= 0.00169354 Iteration 3 RMS(Cart)= 0.00074595 RMS(Int)= 0.00183193 Iteration 4 RMS(Cart)= 0.00028070 RMS(Int)= 0.00189199 Iteration 5 RMS(Cart)= 0.00010561 RMS(Int)= 0.00191559 Iteration 6 RMS(Cart)= 0.00003974 RMS(Int)= 0.00192460 Iteration 7 RMS(Cart)= 0.00001495 RMS(Int)= 0.00192800 Iteration 8 RMS(Cart)= 0.00000562 RMS(Int)= 0.00192929 Iteration 9 RMS(Cart)= 0.00000212 RMS(Int)= 0.00192977 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00192996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032824 -1.275815 0.400278 2 6 0 0.123463 -0.489536 1.312530 3 8 0 1.263995 -0.322919 2.053491 4 6 0 2.459668 0.039394 1.330537 5 6 0 6.195951 -0.021974 2.477319 6 6 0 4.982008 0.211337 1.572242 7 6 0 3.659262 -0.193688 2.236271 8 6 0 -1.030439 0.283326 1.904909 9 1 0 -1.961382 0.011117 1.405692 10 1 0 -1.101716 0.075783 2.977846 11 1 0 -0.851681 1.359585 1.798351 12 1 0 2.383445 1.098054 1.045430 13 1 0 2.527141 -0.563010 0.417808 14 1 0 3.687109 -1.255031 2.515011 15 1 0 3.517753 0.372750 3.166252 16 1 0 4.938407 1.271847 1.286153 17 1 0 5.109112 -0.352344 0.637464 18 1 0 7.125673 0.275750 1.979910 19 1 0 6.114194 0.555190 3.406327 20 1 0 6.287597 -1.079815 2.751510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207747 0.000000 3 O 2.270881 1.370254 0.000000 4 C 2.912856 2.395401 1.443457 0.000000 5 C 6.623469 6.200843 4.959273 3.908795 0.000000 6 C 5.299013 4.915702 3.786905 2.539721 1.532076 7 C 4.206294 3.666428 2.405704 1.521086 2.553896 8 C 2.413579 1.509874 2.377822 3.545456 7.255452 9 H 2.577579 2.146139 3.306702 4.421780 8.227488 10 H 3.123756 2.143345 2.570989 3.924080 7.315465 11 H 3.111638 2.146200 2.715143 3.595385 7.213794 12 H 3.402483 2.774762 2.070875 1.099026 4.223739 13 H 2.594227 2.565851 2.080538 1.095681 4.241989 14 H 4.222122 3.838165 2.636914 2.141290 2.795736 15 H 4.744798 3.962452 2.607992 2.144882 2.793417 16 H 5.598222 5.127070 4.078405 2.768583 2.162005 17 H 5.165051 5.033013 4.097673 2.766470 2.162274 18 H 7.430417 7.075451 5.892630 4.716900 1.095645 19 H 7.026519 6.431508 5.111328 4.234443 1.096749 20 H 6.684974 6.357329 5.128031 4.233772 1.096634 6 7 8 9 10 6 C 0.000000 7 C 1.534483 0.000000 8 C 6.022074 4.725530 0.000000 9 H 6.948273 5.685371 1.090857 0.000000 10 H 6.245462 4.825915 1.095148 1.793007 0.000000 11 H 5.949918 4.790933 1.096195 1.789967 1.761213 12 H 2.795770 2.171269 3.613460 4.493189 4.114075 13 H 2.821117 2.173684 3.947674 4.631671 4.486697 14 H 2.171592 1.097689 4.999403 5.893994 4.991806 15 H 2.170476 1.098063 4.720703 5.766392 4.632837 16 H 1.099286 2.164886 6.081707 7.015042 6.385568 17 H 1.098954 2.164121 6.301157 7.121388 6.650944 18 H 2.183035 3.507435 8.156461 9.109025 8.290102 19 H 2.182647 2.820735 7.305748 8.337475 7.244500 20 H 2.182271 2.821141 7.491898 8.428939 7.482551 11 12 13 14 15 11 H 0.000000 12 H 3.331866 0.000000 13 H 4.125373 1.781486 0.000000 14 H 5.286817 3.065325 2.494529 0.000000 15 H 4.683690 2.512092 3.067719 1.761383 0.000000 16 H 5.813361 2.572155 3.151971 3.075866 2.522182 17 H 6.309470 3.114378 2.599847 2.522324 3.074565 18 H 8.052692 4.902873 4.928507 3.801756 3.799197 19 H 7.194168 4.448261 4.800892 3.156278 2.613891 20 H 7.604503 4.785000 4.455814 2.617092 3.154994 16 17 18 19 20 16 H 0.000000 17 H 1.757252 0.000000 18 H 2.501528 2.502635 0.000000 19 H 2.528085 3.082274 1.770831 0.000000 20 H 3.081866 2.527297 1.770676 1.769772 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7818196 0.6948771 0.6617450 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1345992684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.006476 -0.051898 0.006739 Rot= 0.999985 0.005455 -0.000380 -0.000314 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321100034 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004188614 0.007744136 -0.006471539 2 6 -0.006161047 -0.015859820 0.010447823 3 8 0.000335868 0.014201353 -0.002443871 4 6 0.001442967 -0.007066724 -0.000536669 5 6 0.000005677 -0.000007319 0.000004308 6 6 0.000011024 0.000019371 -0.000001517 7 6 0.000110596 -0.000040186 -0.000085768 8 6 -0.000034575 0.000885581 -0.000680531 9 1 -0.000038740 0.000117719 -0.000040086 10 1 0.000165098 -0.000099276 -0.000084271 11 1 -0.000172362 0.000154844 0.000130480 12 1 0.000143946 0.000070995 -0.000062117 13 1 0.000085052 -0.000155319 -0.000113204 14 1 -0.000037552 0.000024728 -0.000024214 15 1 -0.000047535 0.000010827 -0.000038766 16 1 0.000005214 -0.000002186 0.000002976 17 1 0.000005445 -0.000003564 0.000005028 18 1 -0.000005298 -0.000000784 0.000002335 19 1 -0.000000257 -0.000003157 -0.000006904 20 1 -0.000002136 0.000008780 -0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.015859820 RMS 0.003604631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012097925 RMS 0.001630073 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.00126 0.00234 0.00238 0.00260 Eigenvalues --- 0.03402 0.03480 0.03879 0.04176 0.04734 Eigenvalues --- 0.05390 0.05423 0.05472 0.06242 0.06315 Eigenvalues --- 0.06728 0.08245 0.08538 0.11232 0.11931 Eigenvalues --- 0.12480 0.13295 0.14339 0.15659 0.15848 Eigenvalues --- 0.16024 0.16197 0.16313 0.20143 0.21393 Eigenvalues --- 0.21817 0.23720 0.24326 0.27005 0.28118 Eigenvalues --- 0.29409 0.31448 0.32998 0.34045 0.34319 Eigenvalues --- 0.34605 0.34711 0.34791 0.34814 0.34818 Eigenvalues --- 0.34826 0.34844 0.34934 0.34989 0.35137 Eigenvalues --- 0.37936 0.44413 0.898911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.09715614D-05 EMin= 1.01342333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01604231 RMS(Int)= 0.00018617 Iteration 2 RMS(Cart)= 0.00026917 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001924 Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000370 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28231 -0.00047 0.00000 -0.00104 -0.00104 2.28127 R2 2.58940 0.00078 0.00000 0.00326 0.00326 2.59266 R3 2.85325 0.00034 0.00000 -0.00012 -0.00012 2.85313 R4 2.72774 0.00006 0.00000 -0.00083 -0.00083 2.72691 R5 2.87444 -0.00005 0.00000 -0.00010 -0.00010 2.87433 R6 2.07686 0.00007 0.00000 0.00045 0.00045 2.07731 R7 2.07054 0.00018 0.00000 0.00065 0.00065 2.07119 R8 2.89520 -0.00000 0.00000 0.00008 0.00008 2.89528 R9 2.07047 -0.00001 0.00000 -0.00003 -0.00003 2.07044 R10 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R11 2.07234 -0.00001 0.00000 -0.00001 -0.00001 2.07233 R12 2.89975 0.00002 0.00000 -0.00009 -0.00009 2.89967 R13 2.07735 -0.00000 0.00000 -0.00002 -0.00002 2.07733 R14 2.07672 -0.00000 0.00000 -0.00003 -0.00003 2.07669 R15 2.07433 -0.00003 0.00000 -0.00011 -0.00011 2.07422 R16 2.07504 -0.00002 0.00000 -0.00006 -0.00006 2.07498 R17 2.06142 0.00002 0.00000 0.00008 0.00008 2.06151 R18 2.06953 -0.00007 0.00000 0.00010 0.00010 2.06963 R19 2.07151 0.00011 0.00000 -0.00000 -0.00000 2.07151 A1 2.15325 -0.00187 0.00000 -0.00429 -0.00439 2.14886 A2 2.18002 0.00158 0.00000 0.00404 0.00395 2.18398 A3 1.94091 0.00105 0.00000 0.00341 0.00331 1.94422 A4 2.03662 0.00017 0.00000 -0.00169 -0.00169 2.03493 A5 1.89291 0.00006 0.00000 -0.00050 -0.00050 1.89241 A6 1.89048 0.00011 0.00000 0.00243 0.00243 1.89291 A7 1.90734 -0.00001 0.00000 0.00028 0.00028 1.90762 A8 1.93561 -0.00010 0.00000 -0.00066 -0.00066 1.93495 A9 1.94251 -0.00010 0.00000 -0.00100 -0.00100 1.94151 A10 1.89418 0.00005 0.00000 -0.00043 -0.00044 1.89374 A11 1.94205 -0.00000 0.00000 -0.00012 -0.00012 1.94193 A12 1.94035 -0.00000 0.00000 -0.00002 -0.00002 1.94033 A13 1.93994 -0.00000 0.00000 0.00006 0.00006 1.94001 A14 1.88053 0.00000 0.00000 0.00001 0.00001 1.88055 A15 1.88044 0.00000 0.00000 0.00004 0.00004 1.88047 A16 1.87766 0.00000 0.00000 0.00003 0.00003 1.87770 A17 1.96837 -0.00000 0.00000 -0.00021 -0.00021 1.96816 A18 1.90931 -0.00000 0.00000 0.00008 0.00008 1.90939 A19 1.91001 -0.00000 0.00000 -0.00001 -0.00001 1.91000 A20 1.91035 0.00000 0.00000 0.00003 0.00003 1.91038 A21 1.90965 0.00000 0.00000 -0.00003 -0.00003 1.90962 A22 1.85256 0.00000 0.00000 0.00017 0.00017 1.85273 A23 1.96243 0.00007 0.00000 0.00024 0.00024 1.96267 A24 1.89586 -0.00004 0.00000 -0.00032 -0.00032 1.89554 A25 1.90036 -0.00006 0.00000 -0.00054 -0.00054 1.89982 A26 1.92115 0.00000 0.00000 0.00016 0.00016 1.92130 A27 1.91923 0.00000 0.00000 0.00023 0.00023 1.91946 A28 1.86187 0.00002 0.00000 0.00022 0.00022 1.86209 A29 1.92296 0.00011 0.00000 0.00119 0.00119 1.92415 A30 1.91465 -0.00037 0.00000 -0.00122 -0.00122 1.91343 A31 1.91750 0.00038 0.00000 0.00033 0.00033 1.91783 A32 1.92359 0.00010 0.00000 -0.00044 -0.00044 1.92315 A33 1.91737 -0.00018 0.00000 0.00056 0.00056 1.91793 A34 1.86702 -0.00004 0.00000 -0.00048 -0.00048 1.86655 D1 1.00531 -0.01210 0.00000 0.00000 0.00000 1.00531 D2 -2.27393 -0.00619 0.00000 0.02437 0.02429 -2.24964 D3 0.02351 0.00285 0.00000 -0.00032 -0.00029 0.02322 D4 2.14419 0.00280 0.00000 -0.00090 -0.00087 2.14332 D5 -2.09127 0.00275 0.00000 -0.00200 -0.00197 -2.09325 D6 -2.97789 -0.00284 0.00000 -0.02435 -0.02438 -3.00227 D7 -0.85722 -0.00289 0.00000 -0.02493 -0.02496 -0.88217 D8 1.19051 -0.00293 0.00000 -0.02603 -0.02606 1.16444 D9 -2.87513 0.00001 0.00000 -0.02095 -0.02095 -2.89609 D10 1.30594 0.00003 0.00000 -0.02128 -0.02128 1.28466 D11 -0.75465 -0.00008 0.00000 -0.02231 -0.02231 -0.77696 D12 -3.10602 -0.00005 0.00000 -0.00209 -0.00209 -3.10811 D13 1.04653 -0.00007 0.00000 -0.00222 -0.00222 1.04431 D14 -0.97468 -0.00004 0.00000 -0.00202 -0.00202 -0.97670 D15 -1.03218 0.00007 0.00000 0.00018 0.00018 -1.03200 D16 3.12037 0.00005 0.00000 0.00005 0.00005 3.12042 D17 1.09917 0.00008 0.00000 0.00025 0.00025 1.09942 D18 1.07843 -0.00001 0.00000 -0.00150 -0.00150 1.07693 D19 -1.05220 -0.00003 0.00000 -0.00163 -0.00163 -1.05383 D20 -3.07341 -0.00000 0.00000 -0.00143 -0.00143 -3.07484 D21 -3.14088 -0.00000 0.00000 -0.00013 -0.00013 -3.14101 D22 -1.01052 0.00000 0.00000 -0.00018 -0.00018 -1.01069 D23 1.01234 0.00000 0.00000 0.00006 0.00006 1.01240 D24 -1.04467 -0.00000 0.00000 -0.00021 -0.00021 -1.04488 D25 1.08569 0.00000 0.00000 -0.00026 -0.00026 1.08544 D26 3.10855 -0.00000 0.00000 -0.00002 -0.00002 3.10853 D27 1.04649 -0.00000 0.00000 -0.00014 -0.00014 1.04635 D28 -3.10633 0.00000 0.00000 -0.00019 -0.00019 -3.10652 D29 -1.08348 -0.00000 0.00000 0.00005 0.00005 -1.08342 D30 -3.14027 -0.00001 0.00000 -0.00039 -0.00039 -3.14067 D31 -1.02404 -0.00001 0.00000 -0.00053 -0.00053 -1.02457 D32 1.02229 0.00002 0.00000 -0.00003 -0.00003 1.02226 D33 1.01313 -0.00001 0.00000 -0.00037 -0.00037 1.01276 D34 3.12937 -0.00001 0.00000 -0.00051 -0.00051 3.12886 D35 -1.10748 0.00002 0.00000 -0.00001 -0.00001 -1.10749 D36 -1.01010 -0.00001 0.00000 -0.00057 -0.00057 -1.01067 D37 1.10613 -0.00002 0.00000 -0.00071 -0.00071 1.10543 D38 -3.13072 0.00001 0.00000 -0.00021 -0.00021 -3.13093 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.074499 0.001800 NO RMS Displacement 0.016059 0.001200 NO Predicted change in Energy=-4.150471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027425 -1.269227 0.391666 2 6 0 0.119485 -0.498643 1.316354 3 8 0 1.265379 -0.348377 2.055727 4 6 0 2.457041 0.023576 1.331920 5 6 0 6.194284 -0.011820 2.476578 6 6 0 4.978513 0.212175 1.571529 7 6 0 3.658861 -0.200539 2.236873 8 6 0 -1.023816 0.292102 1.905517 9 1 0 -1.954732 0.050540 1.390630 10 1 0 -1.113793 0.068547 2.973874 11 1 0 -0.817951 1.365385 1.819921 12 1 0 2.374346 1.081712 1.045748 13 1 0 2.529381 -0.578961 0.419236 14 1 0 3.693504 -1.261309 2.516805 15 1 0 3.513902 0.366239 3.166076 16 1 0 4.927791 1.271922 1.283831 17 1 0 5.108906 -0.352245 0.637671 18 1 0 7.121811 0.291115 1.978254 19 1 0 6.109143 0.566384 3.404620 20 1 0 6.292904 -1.068576 2.752504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207196 0.000000 3 O 2.269272 1.371979 0.000000 4 C 2.908342 2.395230 1.443020 0.000000 5 C 6.630089 6.203733 4.958275 3.908769 0.000000 6 C 5.300934 4.917371 3.786295 2.539843 1.532118 7 C 4.211200 3.669251 2.404875 1.521032 2.553712 8 C 2.415492 1.509810 2.381846 3.538006 7.247030 9 H 2.582375 2.146974 3.312190 4.412247 8.221292 10 H 3.124070 2.142441 2.584043 3.930508 7.325419 11 H 3.113800 2.146384 2.707923 3.572698 7.176304 12 H 3.385672 2.766795 2.072443 1.099265 4.223152 13 H 2.595576 2.572717 2.080619 1.096028 4.240969 14 H 4.237502 3.846604 2.634735 2.140963 2.795843 15 H 4.746328 3.961258 2.607568 2.144412 2.793346 16 H 5.591689 5.124038 4.078536 2.768624 2.162093 17 H 5.169413 5.037497 4.096779 2.766877 2.162294 18 H 7.435203 7.077740 5.891752 4.716927 1.095628 19 H 7.030978 6.432040 5.110611 4.234214 1.096736 20 H 6.698511 6.363840 5.126421 4.233757 1.096629 6 7 8 9 10 6 C 0.000000 7 C 1.534437 0.000000 8 C 6.012145 4.720164 0.000000 9 H 6.937488 5.682569 1.090902 0.000000 10 H 6.253271 4.836714 1.095198 1.792809 0.000000 11 H 5.915284 4.761072 1.096194 1.790357 1.760943 12 H 2.795393 2.170927 3.593076 4.463539 4.112334 13 H 2.819916 2.173185 3.948796 4.631107 4.496461 14 H 2.171624 1.097631 5.003985 5.906928 5.008746 15 H 2.170576 1.098030 4.710137 5.758284 4.641242 16 H 1.099276 2.164859 6.063675 6.990873 6.387886 17 H 1.098938 2.164046 6.295466 7.115067 6.660098 18 H 2.182975 3.507225 8.145951 9.098726 8.298552 19 H 2.182661 2.820582 7.293945 8.327564 7.252874 20 H 2.182349 2.820913 7.490208 8.433898 7.496747 11 12 13 14 15 11 H 0.000000 12 H 3.297056 0.000000 13 H 4.116678 1.781681 0.000000 14 H 5.266725 3.064952 2.494109 0.000000 15 H 4.644930 2.511231 3.067216 1.761454 0.000000 16 H 5.771454 2.571564 3.150502 3.075866 2.522338 17 H 6.282962 3.114575 2.598666 2.522084 3.074588 18 H 8.013672 4.902349 4.927269 3.801755 3.799154 19 H 7.150825 4.447307 4.799898 3.156578 2.613854 20 H 7.573516 4.784543 4.455105 2.617170 3.154772 16 17 18 19 20 16 H 0.000000 17 H 1.757340 0.000000 18 H 2.501586 2.502571 0.000000 19 H 2.528067 3.082265 1.770816 0.000000 20 H 3.081959 2.527351 1.770681 1.769779 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7650999 0.6952986 0.6620854 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1528523363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002468 -0.000291 0.001131 Rot= 0.999999 -0.001253 -0.000095 -0.000301 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.321141339 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003046221 0.006701159 -0.005965410 2 6 -0.003734669 -0.013319964 0.008416266 3 8 -0.000969128 0.013748648 -0.001466553 4 6 0.001564677 -0.007178296 -0.000973753 5 6 -0.000002246 0.000016187 -0.000026783 6 6 0.000002155 -0.000018829 0.000040228 7 6 0.000011210 0.000008760 -0.000016675 8 6 0.000036530 0.000020278 -0.000007008 9 1 0.000019461 0.000000025 -0.000004943 10 1 0.000005759 0.000002421 0.000013501 11 1 -0.000008481 0.000009972 0.000009048 12 1 -0.000002257 -0.000008465 -0.000009917 13 1 0.000005234 0.000016313 -0.000014620 14 1 -0.000010251 -0.000001658 0.000012448 15 1 0.000005424 -0.000006038 0.000007681 16 1 0.000016732 -0.000000561 -0.000004038 17 1 0.000007642 0.000006980 -0.000007976 18 1 0.000013478 -0.000001272 0.000004717 19 1 -0.000000585 -0.000002581 -0.000000033 20 1 -0.000006905 0.000006922 -0.000006180 ------------------------------------------------------------------- Cartesian Forces: Max 0.013748648 RMS 0.003159698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239845 RMS 0.001494131 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.13D-05 DEPred=-4.15D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.5848D-01 1.8920D-01 Trust test= 9.95D-01 RLast= 6.31D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00126 0.00234 0.00238 0.00260 Eigenvalues --- 0.03404 0.03480 0.03856 0.04177 0.04734 Eigenvalues --- 0.05391 0.05424 0.05472 0.06242 0.06317 Eigenvalues --- 0.06725 0.08245 0.08538 0.11225 0.11935 Eigenvalues --- 0.12485 0.13295 0.14348 0.15659 0.15849 Eigenvalues --- 0.16024 0.16192 0.16285 0.20136 0.21371 Eigenvalues --- 0.21828 0.23782 0.24340 0.26950 0.28120 Eigenvalues --- 0.29389 0.31444 0.33085 0.34047 0.34320 Eigenvalues --- 0.34601 0.34707 0.34791 0.34814 0.34817 Eigenvalues --- 0.34826 0.34844 0.34932 0.34994 0.35136 Eigenvalues --- 0.37825 0.44524 0.899331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.03476534D-07 EMin= 1.01367165D-03 Quartic linear search produced a step of 0.01202. Iteration 1 RMS(Cart)= 0.00399878 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28127 0.00006 -0.00001 0.00008 0.00007 2.28134 R2 2.59266 -0.00007 0.00004 -0.00013 -0.00009 2.59258 R3 2.85313 -0.00002 -0.00000 -0.00015 -0.00015 2.85298 R4 2.72691 -0.00002 -0.00001 -0.00016 -0.00017 2.72674 R5 2.87433 0.00003 -0.00000 0.00012 0.00012 2.87445 R6 2.07731 -0.00001 0.00001 -0.00001 -0.00000 2.07731 R7 2.07119 0.00000 0.00001 -0.00001 0.00000 2.07119 R8 2.89528 -0.00002 0.00000 -0.00008 -0.00008 2.89521 R9 2.07044 0.00001 -0.00000 0.00003 0.00003 2.07046 R10 2.07253 -0.00000 -0.00000 0.00000 0.00000 2.07253 R11 2.07233 -0.00001 -0.00000 -0.00002 -0.00002 2.07231 R12 2.89967 0.00003 -0.00000 0.00006 0.00006 2.89972 R13 2.07733 -0.00000 -0.00000 0.00001 0.00001 2.07734 R14 2.07669 0.00000 -0.00000 0.00002 0.00002 2.07671 R15 2.07422 0.00000 -0.00000 0.00002 0.00001 2.07424 R16 2.07498 0.00000 -0.00000 0.00002 0.00002 2.07500 R17 2.06151 -0.00001 0.00000 -0.00003 -0.00003 2.06148 R18 2.06963 0.00001 0.00000 -0.00000 0.00000 2.06963 R19 2.07151 0.00001 -0.00000 0.00004 0.00004 2.07155 A1 2.14886 -0.00050 -0.00005 -0.00041 -0.00046 2.14839 A2 2.18398 0.00082 0.00005 0.00049 0.00053 2.18451 A3 1.94422 0.00016 0.00004 -0.00007 -0.00003 1.94419 A4 2.03493 0.00006 -0.00002 0.00047 0.00045 2.03537 A5 1.89241 0.00003 -0.00001 0.00037 0.00036 1.89277 A6 1.89291 -0.00001 0.00003 -0.00024 -0.00021 1.89270 A7 1.90762 -0.00000 0.00000 0.00001 0.00002 1.90763 A8 1.93495 0.00000 -0.00001 -0.00003 -0.00004 1.93491 A9 1.94151 -0.00000 -0.00001 -0.00010 -0.00011 1.94140 A10 1.89374 -0.00001 -0.00001 -0.00002 -0.00003 1.89371 A11 1.94193 0.00002 -0.00000 0.00013 0.00013 1.94206 A12 1.94033 -0.00000 -0.00000 0.00001 0.00001 1.94034 A13 1.94001 -0.00001 0.00000 -0.00010 -0.00010 1.93991 A14 1.88055 -0.00001 0.00000 -0.00000 -0.00000 1.88055 A15 1.88047 -0.00000 0.00000 -0.00002 -0.00002 1.88046 A16 1.87770 0.00000 0.00000 -0.00003 -0.00003 1.87767 A17 1.96816 0.00002 -0.00000 0.00015 0.00014 1.96830 A18 1.90939 -0.00002 0.00000 -0.00013 -0.00013 1.90925 A19 1.91000 -0.00001 -0.00000 -0.00005 -0.00005 1.90995 A20 1.91038 0.00000 0.00000 0.00008 0.00008 1.91046 A21 1.90962 -0.00000 -0.00000 0.00006 0.00006 1.90968 A22 1.85273 -0.00000 0.00000 -0.00012 -0.00012 1.85261 A23 1.96267 0.00001 0.00000 0.00005 0.00005 1.96273 A24 1.89554 -0.00001 -0.00000 -0.00007 -0.00007 1.89547 A25 1.89982 0.00000 -0.00001 0.00008 0.00008 1.89989 A26 1.92130 0.00001 0.00000 0.00010 0.00010 1.92140 A27 1.91946 -0.00001 0.00000 -0.00005 -0.00004 1.91941 A28 1.86209 -0.00000 0.00000 -0.00013 -0.00012 1.86196 A29 1.92415 -0.00002 0.00001 -0.00005 -0.00004 1.92411 A30 1.91343 -0.00000 -0.00001 0.00011 0.00009 1.91352 A31 1.91783 0.00002 0.00000 -0.00008 -0.00008 1.91776 A32 1.92315 0.00001 -0.00001 0.00019 0.00018 1.92333 A33 1.91793 -0.00000 0.00001 -0.00013 -0.00013 1.91781 A34 1.86655 -0.00001 -0.00001 -0.00003 -0.00003 1.86652 D1 1.00531 -0.01124 0.00000 0.00000 -0.00000 1.00531 D2 -2.24964 -0.00680 0.00029 0.00017 0.00046 -2.24918 D3 0.02322 0.00222 -0.00000 0.00189 0.00188 0.02510 D4 2.14332 0.00222 -0.00001 0.00215 0.00214 2.14547 D5 -2.09325 0.00222 -0.00002 0.00214 0.00212 -2.09113 D6 -3.00227 -0.00222 -0.00029 0.00179 0.00150 -3.00078 D7 -0.88217 -0.00222 -0.00030 0.00206 0.00176 -0.88042 D8 1.16444 -0.00222 -0.00031 0.00204 0.00173 1.16617 D9 -2.89609 0.00000 -0.00025 0.00660 0.00635 -2.88974 D10 1.28466 -0.00001 -0.00026 0.00656 0.00630 1.29096 D11 -0.77696 0.00001 -0.00027 0.00671 0.00645 -0.77051 D12 -3.10811 0.00000 -0.00003 0.00029 0.00027 -3.10785 D13 1.04431 -0.00000 -0.00003 0.00018 0.00016 1.04446 D14 -0.97670 0.00000 -0.00002 0.00032 0.00030 -0.97640 D15 -1.03200 0.00001 0.00000 0.00021 0.00022 -1.03178 D16 3.12042 -0.00000 0.00000 0.00011 0.00011 3.12053 D17 1.09942 0.00001 0.00000 0.00025 0.00025 1.09967 D18 1.07693 -0.00001 -0.00002 0.00010 0.00008 1.07701 D19 -1.05383 -0.00001 -0.00002 -0.00001 -0.00003 -1.05386 D20 -3.07484 -0.00001 -0.00002 0.00013 0.00011 -3.07472 D21 -3.14101 -0.00000 -0.00000 0.00010 0.00010 -3.14091 D22 -1.01069 0.00001 -0.00000 0.00021 0.00021 -1.01049 D23 1.01240 -0.00001 0.00000 -0.00004 -0.00003 1.01236 D24 -1.04488 0.00000 -0.00000 0.00020 0.00020 -1.04468 D25 1.08544 0.00001 -0.00000 0.00031 0.00030 1.08574 D26 3.10853 -0.00000 -0.00000 0.00006 0.00006 3.10859 D27 1.04635 -0.00000 -0.00000 0.00011 0.00011 1.04646 D28 -3.10652 0.00001 -0.00000 0.00021 0.00021 -3.10631 D29 -1.08342 -0.00001 0.00000 -0.00003 -0.00003 -1.08346 D30 -3.14067 0.00000 -0.00000 0.00046 0.00045 -3.14021 D31 -1.02457 0.00000 -0.00001 0.00047 0.00047 -1.02410 D32 1.02226 -0.00001 -0.00000 0.00035 0.00035 1.02261 D33 1.01276 0.00000 -0.00000 0.00047 0.00047 1.01323 D34 3.12886 0.00000 -0.00001 0.00049 0.00048 3.12934 D35 -1.10749 -0.00000 -0.00000 0.00036 0.00036 -1.10713 D36 -1.01067 0.00000 -0.00001 0.00054 0.00053 -1.01015 D37 1.10543 0.00000 -0.00001 0.00055 0.00054 1.10597 D38 -3.13093 -0.00000 -0.00000 0.00043 0.00042 -3.13050 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015968 0.001800 NO RMS Displacement 0.004000 0.001200 NO Predicted change in Energy=-9.213269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.030674 -1.274689 0.396683 2 6 0 0.119983 -0.500078 1.318317 3 8 0 1.265019 -0.344518 2.057839 4 6 0 2.456664 0.027003 1.333966 5 6 0 6.195049 -0.014079 2.475214 6 6 0 4.978617 0.212950 1.571880 7 6 0 3.659077 -0.199604 2.237615 8 6 0 -1.025103 0.291107 1.903208 9 1 0 -1.955439 0.044485 1.389706 10 1 0 -1.114386 0.073451 2.972841 11 1 0 -0.821839 1.364400 1.811471 12 1 0 2.374840 1.085625 1.049353 13 1 0 2.527779 -0.574284 0.420362 14 1 0 3.692872 -1.260838 2.515919 15 1 0 3.515451 0.365807 3.167871 16 1 0 4.928902 1.273315 1.286276 17 1 0 5.107569 -0.349710 0.636745 18 1 0 7.122457 0.288903 1.976669 19 1 0 6.111395 0.562254 3.404555 20 1 0 6.292804 -1.071501 2.748843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207231 0.000000 3 O 2.268978 1.371932 0.000000 4 C 2.908321 2.395441 1.442927 0.000000 5 C 6.626382 6.203308 4.958688 3.908920 0.000000 6 C 5.298707 4.917218 3.786521 2.539966 1.532077 7 C 4.208343 3.668866 2.405169 1.521095 2.553825 8 C 2.415781 1.509732 2.381719 3.537865 7.249201 9 H 2.582820 2.146864 3.311960 4.412490 8.222665 10 H 3.124937 2.142441 2.583311 3.929436 7.326878 11 H 3.113389 2.146278 2.708519 3.572845 7.181746 12 H 3.390011 2.769689 2.072211 1.099264 4.223319 13 H 2.593581 2.570858 2.080550 1.096028 4.240886 14 H 4.231199 3.844286 2.635137 2.140971 2.795882 15 H 4.744931 3.962298 2.607906 2.144533 2.793624 16 H 5.592525 5.125588 4.078815 2.769030 2.161963 17 H 5.166050 5.036185 4.096916 2.766826 2.162227 18 H 7.431996 7.077468 5.892147 4.717126 1.095642 19 H 7.028287 6.432570 5.111090 4.234488 1.096738 20 H 6.692399 6.362126 5.126852 4.233740 1.096617 6 7 8 9 10 6 C 0.000000 7 C 1.534467 0.000000 8 C 6.013363 4.721670 0.000000 9 H 6.938495 5.683426 1.090886 0.000000 10 H 6.253547 4.837466 1.095199 1.792910 0.000000 11 H 5.918491 4.765115 1.096216 1.790282 1.760941 12 H 2.795398 2.170955 3.594431 4.466669 4.110840 13 H 2.819989 2.173162 3.945973 4.628364 4.494450 14 H 2.171728 1.097639 5.004321 5.905560 5.009874 15 H 2.170578 1.098041 4.713977 5.761576 4.643156 16 H 1.099280 2.164946 6.065930 6.993917 6.387919 17 H 1.098950 2.164126 6.294778 7.113960 6.659515 18 H 2.183042 3.507382 8.147891 9.100135 8.299661 19 H 2.182635 2.820645 7.297750 8.330757 7.255151 20 H 2.182233 2.821006 7.491566 8.433635 7.498504 11 12 13 14 15 11 H 0.000000 12 H 3.298074 0.000000 13 H 4.112618 1.781662 0.000000 14 H 5.269794 3.064949 2.494024 0.000000 15 H 4.652858 2.511424 3.067258 1.761389 0.000000 16 H 5.775391 2.571885 3.151003 3.075992 2.522264 17 H 6.282995 3.114199 2.598571 2.522462 3.074638 18 H 8.018467 4.902504 4.927296 3.801913 3.799391 19 H 7.158986 4.447779 4.799941 3.156358 2.614104 20 H 7.578286 4.784548 4.454712 2.617203 3.155175 16 17 18 19 20 16 H 0.000000 17 H 1.757277 0.000000 18 H 2.501478 2.502598 0.000000 19 H 2.528043 3.082226 1.770827 0.000000 20 H 3.081800 2.527196 1.770671 1.769752 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7663385 0.6953012 0.6621942 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1571677138 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000382 -0.005620 0.001358 Rot= 1.000000 0.000816 -0.000030 -0.000018 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321141416 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002926291 0.006728599 -0.005948891 2 6 -0.003568211 -0.013328525 0.008363964 3 8 -0.000974973 0.013747953 -0.001410290 4 6 0.001613620 -0.007147538 -0.000985694 5 6 0.000001735 -0.000002908 0.000001913 6 6 -0.000003187 0.000001930 0.000000750 7 6 0.000002435 0.000002094 -0.000003509 8 6 0.000000057 0.000004521 -0.000010987 9 1 -0.000000632 0.000002248 -0.000001432 10 1 -0.000001178 -0.000002940 0.000001046 11 1 -0.000000153 -0.000001506 0.000003803 12 1 0.000000486 -0.000000933 -0.000007432 13 1 0.000006770 -0.000001431 -0.000001164 14 1 -0.000000476 0.000000154 -0.000000155 15 1 0.000000740 -0.000000605 -0.000000979 16 1 -0.000003343 -0.000000101 -0.000001695 17 1 -0.000000546 0.000000214 -0.000000313 18 1 -0.000001573 0.000000147 0.000000292 19 1 0.000000609 -0.000000344 -0.000000300 20 1 0.000001530 -0.000001031 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.013747953 RMS 0.003152176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011227639 RMS 0.001492463 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.64D-08 DEPred=-9.21D-08 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.21D-02 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00104 0.00138 0.00234 0.00238 0.00265 Eigenvalues --- 0.03403 0.03479 0.03889 0.04168 0.04733 Eigenvalues --- 0.05392 0.05413 0.05437 0.06242 0.06318 Eigenvalues --- 0.06723 0.08252 0.08551 0.11216 0.11923 Eigenvalues --- 0.12487 0.13306 0.14361 0.15665 0.15865 Eigenvalues --- 0.16033 0.16176 0.16264 0.20000 0.21244 Eigenvalues --- 0.21875 0.23826 0.24305 0.26531 0.28102 Eigenvalues --- 0.29421 0.31407 0.33042 0.34013 0.34318 Eigenvalues --- 0.34603 0.34685 0.34792 0.34814 0.34821 Eigenvalues --- 0.34826 0.34844 0.34945 0.34996 0.35128 Eigenvalues --- 0.36982 0.44354 0.897991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.41302610D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.21898 0.78102 Iteration 1 RMS(Cart)= 0.00296565 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28134 0.00001 -0.00005 0.00006 0.00001 2.28135 R2 2.59258 -0.00001 0.00007 -0.00011 -0.00004 2.59254 R3 2.85298 -0.00000 0.00012 -0.00013 -0.00001 2.85297 R4 2.72674 -0.00000 0.00014 -0.00016 -0.00002 2.72671 R5 2.87445 -0.00000 -0.00009 0.00007 -0.00002 2.87443 R6 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 R7 2.07119 0.00000 -0.00000 0.00002 0.00002 2.07121 R8 2.89521 0.00000 0.00006 -0.00005 0.00001 2.89522 R9 2.07046 -0.00000 -0.00002 0.00002 -0.00000 2.07046 R10 2.07253 -0.00000 -0.00000 0.00000 -0.00000 2.07253 R11 2.07231 0.00000 0.00002 -0.00001 0.00000 2.07231 R12 2.89972 -0.00001 -0.00004 0.00003 -0.00001 2.89971 R13 2.07734 0.00000 -0.00001 0.00001 0.00000 2.07734 R14 2.07671 0.00000 -0.00002 0.00002 -0.00000 2.07671 R15 2.07424 -0.00000 -0.00001 0.00002 0.00001 2.07424 R16 2.07500 -0.00000 -0.00002 0.00001 -0.00001 2.07499 R17 2.06148 0.00000 0.00002 -0.00003 -0.00000 2.06147 R18 2.06963 0.00000 -0.00000 0.00003 0.00003 2.06966 R19 2.07155 -0.00000 -0.00003 0.00001 -0.00002 2.07152 A1 2.14839 -0.00037 0.00036 -0.00041 -0.00005 2.14835 A2 2.18451 0.00069 -0.00042 0.00045 0.00003 2.18454 A3 1.94419 0.00016 0.00002 0.00000 0.00003 1.94422 A4 2.03537 0.00002 -0.00035 0.00024 -0.00011 2.03527 A5 1.89277 -0.00000 -0.00028 0.00012 -0.00016 1.89261 A6 1.89270 0.00000 0.00016 0.00001 0.00018 1.89288 A7 1.90763 0.00000 -0.00001 0.00010 0.00009 1.90772 A8 1.93491 0.00000 0.00003 0.00001 0.00004 1.93495 A9 1.94140 -0.00000 0.00009 -0.00005 0.00004 1.94144 A10 1.89371 -0.00000 0.00002 -0.00019 -0.00017 1.89355 A11 1.94206 -0.00000 -0.00010 0.00010 -0.00000 1.94206 A12 1.94034 0.00000 -0.00001 0.00001 0.00000 1.94034 A13 1.93991 0.00000 0.00008 -0.00007 0.00001 1.93992 A14 1.88055 -0.00000 0.00000 -0.00001 -0.00001 1.88054 A15 1.88046 -0.00000 0.00001 -0.00002 -0.00000 1.88045 A16 1.87767 -0.00000 0.00002 -0.00003 -0.00000 1.87766 A17 1.96830 -0.00000 -0.00011 0.00012 0.00000 1.96830 A18 1.90925 0.00000 0.00010 -0.00009 0.00002 1.90927 A19 1.90995 0.00000 0.00004 -0.00004 0.00000 1.90995 A20 1.91046 -0.00000 -0.00006 0.00005 -0.00001 1.91045 A21 1.90968 0.00000 -0.00005 0.00005 0.00000 1.90968 A22 1.85261 -0.00000 0.00009 -0.00010 -0.00001 1.85260 A23 1.96273 -0.00000 -0.00004 0.00004 -0.00000 1.96273 A24 1.89547 0.00000 0.00006 -0.00006 -0.00000 1.89547 A25 1.89989 0.00000 -0.00006 0.00008 0.00001 1.89991 A26 1.92140 0.00000 -0.00008 0.00007 -0.00001 1.92140 A27 1.91941 -0.00000 0.00004 -0.00002 0.00001 1.91943 A28 1.86196 -0.00000 0.00010 -0.00011 -0.00002 1.86195 A29 1.92411 0.00000 0.00003 -0.00004 -0.00000 1.92410 A30 1.91352 -0.00000 -0.00007 -0.00003 -0.00010 1.91342 A31 1.91776 0.00000 0.00006 0.00005 0.00011 1.91787 A32 1.92333 -0.00000 -0.00014 0.00004 -0.00010 1.92323 A33 1.91781 -0.00000 0.00010 0.00001 0.00011 1.91792 A34 1.86652 -0.00000 0.00002 -0.00005 -0.00002 1.86649 D1 1.00531 -0.01123 0.00000 0.00000 -0.00000 1.00531 D2 -2.24918 -0.00682 -0.00036 0.00046 0.00011 -2.24908 D3 0.02510 0.00222 -0.00147 -0.00016 -0.00164 0.02347 D4 2.14547 0.00221 -0.00167 -0.00015 -0.00183 2.14364 D5 -2.09113 0.00221 -0.00165 -0.00019 -0.00185 -2.09298 D6 -3.00078 -0.00222 -0.00117 -0.00058 -0.00174 -3.00252 D7 -0.88042 -0.00222 -0.00137 -0.00056 -0.00193 -0.88235 D8 1.16617 -0.00222 -0.00135 -0.00060 -0.00195 1.16422 D9 -2.88974 -0.00001 -0.00496 0.00010 -0.00486 -2.89460 D10 1.29096 -0.00001 -0.00492 0.00001 -0.00491 1.28605 D11 -0.77051 -0.00001 -0.00503 0.00017 -0.00486 -0.77537 D12 -3.10785 -0.00000 -0.00021 -0.00030 -0.00051 -3.10836 D13 1.04446 -0.00000 -0.00012 -0.00037 -0.00050 1.04397 D14 -0.97640 -0.00000 -0.00023 -0.00025 -0.00048 -0.97688 D15 -1.03178 0.00000 -0.00017 -0.00021 -0.00037 -1.03216 D16 3.12053 0.00000 -0.00008 -0.00028 -0.00036 3.12017 D17 1.09967 0.00000 -0.00019 -0.00015 -0.00034 1.09932 D18 1.07701 -0.00000 -0.00006 -0.00047 -0.00053 1.07648 D19 -1.05386 -0.00000 0.00002 -0.00054 -0.00052 -1.05438 D20 -3.07472 -0.00000 -0.00009 -0.00042 -0.00050 -3.07523 D21 -3.14091 0.00000 -0.00008 0.00010 0.00001 -3.14089 D22 -1.01049 -0.00000 -0.00016 0.00018 0.00002 -1.01047 D23 1.01236 0.00000 0.00003 -0.00002 0.00001 1.01237 D24 -1.04468 -0.00000 -0.00015 0.00016 0.00001 -1.04467 D25 1.08574 -0.00000 -0.00024 0.00025 0.00001 1.08575 D26 3.10859 -0.00000 -0.00005 0.00005 0.00000 3.10859 D27 1.04646 0.00000 -0.00008 0.00009 0.00001 1.04647 D28 -3.10631 -0.00000 -0.00016 0.00018 0.00001 -3.10629 D29 -1.08346 0.00000 0.00003 -0.00002 0.00001 -1.08345 D30 -3.14021 0.00000 -0.00036 0.00034 -0.00002 -3.14023 D31 -1.02410 0.00000 -0.00037 0.00034 -0.00003 -1.02413 D32 1.02261 0.00000 -0.00027 0.00023 -0.00005 1.02257 D33 1.01323 -0.00000 -0.00037 0.00033 -0.00003 1.01320 D34 3.12934 -0.00000 -0.00038 0.00033 -0.00005 3.12930 D35 -1.10713 -0.00000 -0.00028 0.00022 -0.00006 -1.10719 D36 -1.01015 0.00000 -0.00041 0.00040 -0.00001 -1.01016 D37 1.10597 0.00000 -0.00042 0.00040 -0.00003 1.10594 D38 -3.13050 0.00000 -0.00033 0.00029 -0.00004 -3.13055 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.012312 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-1.043007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.028548 -1.270983 0.393018 2 6 0 0.119483 -0.499282 1.316938 3 8 0 1.265188 -0.347586 2.056189 4 6 0 2.456808 0.024445 1.332560 5 6 0 6.194538 -0.012484 2.476068 6 6 0 4.978479 0.212437 1.571694 7 6 0 3.658832 -0.200086 2.237224 8 6 0 -1.024094 0.291842 1.904839 9 1 0 -1.954789 0.049393 1.390003 10 1 0 -1.114219 0.069607 2.973476 11 1 0 -0.818526 1.365089 1.817986 12 1 0 2.374179 1.082673 1.046711 13 1 0 2.529098 -0.577647 0.419565 14 1 0 3.693186 -1.260914 2.517011 15 1 0 3.514273 0.366491 3.166623 16 1 0 4.928191 1.272361 1.284557 17 1 0 5.108371 -0.351446 0.637428 18 1 0 7.122028 0.290450 1.977649 19 1 0 6.109935 0.565093 3.404551 20 1 0 6.292874 -1.069452 2.751241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207237 0.000000 3 O 2.268937 1.371912 0.000000 4 C 2.908147 2.395334 1.442915 0.000000 5 C 6.628902 6.203777 4.958536 3.908912 0.000000 6 C 5.300153 4.917447 3.786408 2.539951 1.532084 7 C 4.210329 3.669255 2.405007 1.521083 2.553830 8 C 2.415798 1.509726 2.381719 3.537751 7.247590 9 H 2.582827 2.146854 3.312045 4.412041 8.221611 10 H 3.124398 2.142375 2.583997 3.930252 7.326123 11 H 3.113992 2.146343 2.707741 3.572223 7.177315 12 H 3.386590 2.767537 2.072329 1.099265 4.223454 13 H 2.595028 2.572482 2.080609 1.096039 4.240762 14 H 4.235684 3.845987 2.634711 2.140958 2.795892 15 H 4.745996 3.961754 2.607941 2.144531 2.793618 16 H 5.591953 5.124787 4.078877 2.768995 2.161980 17 H 5.168160 5.037122 4.096700 2.766819 2.162233 18 H 7.434150 7.077843 5.892015 4.717116 1.095641 19 H 7.030204 6.432460 5.111031 4.234476 1.096737 20 H 6.696537 6.363418 5.126580 4.233754 1.096618 6 7 8 9 10 6 C 0.000000 7 C 1.534462 0.000000 8 C 6.012335 4.720410 0.000000 9 H 6.937564 5.682671 1.090885 0.000000 10 H 6.253507 4.837025 1.095215 1.792861 0.000000 11 H 5.915618 4.761541 1.096203 1.790340 1.760928 12 H 2.795584 2.170973 3.593057 4.463797 4.111891 13 H 2.819769 2.173185 3.948066 4.630353 4.496127 14 H 2.171719 1.097642 5.003852 5.906494 5.008971 15 H 2.170582 1.098038 4.711099 5.759129 4.642024 16 H 1.099280 2.164936 6.064311 6.991579 6.388253 17 H 1.098949 2.164122 6.295020 7.114441 6.659957 18 H 2.183046 3.507383 8.146448 9.099013 8.299169 19 H 2.182641 2.820649 7.295079 8.328512 7.253946 20 H 2.182248 2.821027 7.490497 8.433785 7.497458 11 12 13 14 15 11 H 0.000000 12 H 3.296664 0.000000 13 H 4.115385 1.781565 0.000000 14 H 5.266885 3.064957 2.494240 0.000000 15 H 4.646415 2.511326 3.067294 1.761378 0.000000 16 H 5.772166 2.572067 3.150617 3.075982 2.522287 17 H 6.282382 3.114484 2.598322 2.522442 3.074639 18 H 8.014534 4.902686 4.927091 3.801920 3.799386 19 H 7.152675 4.447828 4.799832 3.156375 2.614099 20 H 7.574297 4.784688 4.454727 2.617232 3.155170 16 17 18 19 20 16 H 0.000000 17 H 1.757268 0.000000 18 H 2.501490 2.502607 0.000000 19 H 2.528067 3.082230 1.770821 0.000000 20 H 3.081819 2.527209 1.770670 1.769750 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7649320 0.6953130 0.6621247 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1561711718 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000280 0.003779 -0.001023 Rot= 1.000000 -0.000580 0.000025 0.000001 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321141518 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002919990 0.006742095 -0.005920208 2 6 -0.003566612 -0.013348282 0.008287642 3 8 -0.000956448 0.013757206 -0.001342894 4 6 0.001607053 -0.007149663 -0.001018314 5 6 -0.000000703 -0.000001268 0.000001032 6 6 0.000000316 0.000000816 -0.000001104 7 6 0.000001509 0.000000460 -0.000000849 8 6 -0.000002872 -0.000000311 -0.000003603 9 1 -0.000001122 0.000000279 0.000000163 10 1 0.000000117 -0.000000538 -0.000000300 11 1 -0.000000134 -0.000000853 0.000000480 12 1 0.000000571 0.000002015 -0.000000067 13 1 0.000000744 -0.000000792 -0.000000401 14 1 0.000000262 -0.000000256 -0.000000675 15 1 -0.000000002 -0.000000350 -0.000000733 16 1 -0.000001312 0.000000104 -0.000000226 17 1 -0.000000550 -0.000000134 0.000000270 18 1 -0.000001459 0.000000140 -0.000000429 19 1 0.000000254 -0.000000005 0.000000079 20 1 0.000000399 -0.000000664 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.013757206 RMS 0.003149946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011215935 RMS 0.001490918 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-07 DEPred=-1.04D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 9.67D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00102 0.00146 0.00234 0.00238 0.00265 Eigenvalues --- 0.03404 0.03479 0.03821 0.04177 0.04732 Eigenvalues --- 0.05393 0.05400 0.05442 0.06241 0.06317 Eigenvalues --- 0.06721 0.08255 0.08561 0.11205 0.11905 Eigenvalues --- 0.12489 0.13290 0.14389 0.15664 0.15874 Eigenvalues --- 0.16035 0.16184 0.16250 0.19832 0.21354 Eigenvalues --- 0.21930 0.23839 0.24324 0.26120 0.28123 Eigenvalues --- 0.29458 0.31466 0.33047 0.34003 0.34321 Eigenvalues --- 0.34612 0.34740 0.34792 0.34814 0.34822 Eigenvalues --- 0.34832 0.34845 0.34973 0.35052 0.35149 Eigenvalues --- 0.37367 0.44535 0.896841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.03291490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04943 0.01843 -0.06786 Iteration 1 RMS(Cart)= 0.00016364 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28135 0.00000 0.00001 -0.00000 0.00000 2.28135 R2 2.59254 0.00000 -0.00001 -0.00000 -0.00001 2.59253 R3 2.85297 0.00000 -0.00001 0.00002 0.00000 2.85297 R4 2.72671 -0.00000 -0.00001 -0.00000 -0.00002 2.72670 R5 2.87443 -0.00000 0.00001 -0.00001 -0.00000 2.87443 R6 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 R7 2.07121 0.00000 0.00000 0.00000 0.00000 2.07122 R8 2.89522 -0.00000 -0.00000 0.00000 0.00000 2.89522 R9 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R10 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R11 2.07231 0.00000 -0.00000 0.00000 0.00000 2.07231 R12 2.89971 -0.00000 0.00000 -0.00001 -0.00001 2.89970 R13 2.07734 0.00000 0.00000 -0.00000 0.00000 2.07734 R14 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 R15 2.07424 0.00000 0.00000 -0.00000 -0.00000 2.07424 R16 2.07499 -0.00000 0.00000 -0.00000 -0.00000 2.07499 R17 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R18 2.06966 -0.00000 0.00000 0.00000 0.00000 2.06966 R19 2.07152 -0.00000 0.00000 -0.00001 -0.00000 2.07152 A1 2.14835 -0.00035 -0.00003 0.00005 0.00002 2.14836 A2 2.18454 0.00068 0.00004 -0.00008 -0.00004 2.18450 A3 1.94422 0.00015 -0.00000 0.00002 0.00002 1.94424 A4 2.03527 0.00001 0.00002 0.00003 0.00005 2.03532 A5 1.89261 0.00000 0.00002 0.00000 0.00002 1.89263 A6 1.89288 0.00000 -0.00001 -0.00000 -0.00001 1.89287 A7 1.90772 0.00000 0.00001 -0.00001 -0.00000 1.90771 A8 1.93495 -0.00000 -0.00000 -0.00000 -0.00000 1.93495 A9 1.94144 -0.00000 -0.00001 -0.00001 -0.00002 1.94142 A10 1.89355 0.00000 -0.00001 0.00003 0.00001 1.89356 A11 1.94206 -0.00000 0.00001 -0.00002 -0.00001 1.94205 A12 1.94034 0.00000 0.00000 0.00000 0.00000 1.94034 A13 1.93992 0.00000 -0.00001 0.00001 0.00001 1.93992 A14 1.88054 0.00000 -0.00000 -0.00000 -0.00000 1.88054 A15 1.88045 0.00000 -0.00000 0.00000 0.00000 1.88046 A16 1.87766 -0.00000 -0.00000 0.00000 0.00000 1.87767 A17 1.96830 -0.00000 0.00001 -0.00002 -0.00001 1.96830 A18 1.90927 0.00000 -0.00001 0.00002 0.00001 1.90928 A19 1.90995 0.00000 -0.00000 0.00001 0.00000 1.90995 A20 1.91045 -0.00000 0.00000 -0.00001 -0.00001 1.91045 A21 1.90968 0.00000 0.00000 -0.00001 -0.00000 1.90968 A22 1.85260 -0.00000 -0.00001 0.00001 0.00000 1.85260 A23 1.96273 -0.00000 0.00000 -0.00001 -0.00001 1.96272 A24 1.89547 0.00000 -0.00001 0.00001 0.00000 1.89547 A25 1.89991 0.00000 0.00001 -0.00001 -0.00000 1.89991 A26 1.92140 0.00000 0.00001 -0.00000 0.00000 1.92140 A27 1.91943 0.00000 -0.00000 0.00000 -0.00000 1.91943 A28 1.86195 0.00000 -0.00001 0.00002 0.00001 1.86195 A29 1.92410 0.00000 -0.00000 0.00000 -0.00000 1.92410 A30 1.91342 -0.00000 0.00000 -0.00001 -0.00001 1.91341 A31 1.91787 0.00000 0.00000 0.00002 0.00002 1.91788 A32 1.92323 -0.00000 0.00001 -0.00002 -0.00001 1.92322 A33 1.91792 -0.00000 -0.00000 0.00002 0.00001 1.91793 A34 1.86649 0.00000 -0.00000 -0.00000 -0.00000 1.86649 D1 1.00531 -0.01122 -0.00000 0.00000 0.00000 1.00531 D2 -2.24908 -0.00682 0.00004 -0.00006 -0.00002 -2.24909 D3 0.02347 0.00221 0.00005 -0.00023 -0.00019 0.02328 D4 2.14364 0.00221 0.00006 -0.00027 -0.00022 2.14342 D5 -2.09298 0.00221 0.00005 -0.00027 -0.00022 -2.09319 D6 -3.00252 -0.00221 0.00002 -0.00019 -0.00018 -3.00270 D7 -0.88235 -0.00221 0.00002 -0.00023 -0.00020 -0.88255 D8 1.16422 -0.00221 0.00002 -0.00023 -0.00020 1.16402 D9 -2.89460 0.00000 0.00019 0.00016 0.00035 -2.89424 D10 1.28605 0.00000 0.00018 0.00017 0.00035 1.28640 D11 -0.77537 -0.00000 0.00020 0.00014 0.00034 -0.77503 D12 -3.10836 -0.00000 -0.00001 0.00006 0.00006 -3.10830 D13 1.04397 0.00000 -0.00001 0.00007 0.00006 1.04402 D14 -0.97688 -0.00000 -0.00000 0.00005 0.00005 -0.97683 D15 -1.03216 0.00000 -0.00000 0.00006 0.00006 -1.03210 D16 3.12017 0.00000 -0.00001 0.00007 0.00006 3.12023 D17 1.09932 0.00000 -0.00000 0.00005 0.00005 1.09937 D18 1.07648 -0.00000 -0.00002 0.00008 0.00006 1.07654 D19 -1.05438 0.00000 -0.00003 0.00009 0.00006 -1.05432 D20 -3.07523 -0.00000 -0.00002 0.00007 0.00005 -3.07517 D21 -3.14089 0.00000 0.00001 -0.00000 0.00001 -3.14089 D22 -1.01047 -0.00000 0.00001 -0.00001 0.00000 -1.01047 D23 1.01237 0.00000 -0.00000 0.00002 0.00001 1.01239 D24 -1.04467 -0.00000 0.00001 -0.00001 -0.00000 -1.04467 D25 1.08575 -0.00000 0.00002 -0.00003 -0.00001 1.08574 D26 3.10859 0.00000 0.00000 0.00000 0.00001 3.10860 D27 1.04647 0.00000 0.00001 0.00000 0.00001 1.04648 D28 -3.10629 -0.00000 0.00001 -0.00001 0.00000 -3.10629 D29 -1.08345 0.00000 -0.00000 0.00002 0.00001 -1.08343 D30 -3.14023 -0.00000 0.00003 -0.00007 -0.00004 -3.14027 D31 -1.02413 -0.00000 0.00003 -0.00007 -0.00004 -1.02417 D32 1.02257 0.00000 0.00002 -0.00005 -0.00003 1.02253 D33 1.01320 -0.00000 0.00003 -0.00007 -0.00004 1.01315 D34 3.12930 -0.00000 0.00003 -0.00008 -0.00005 3.12925 D35 -1.10719 -0.00000 0.00002 -0.00006 -0.00004 -1.10723 D36 -1.01016 -0.00000 0.00004 -0.00008 -0.00004 -1.01020 D37 1.10594 -0.00000 0.00004 -0.00008 -0.00004 1.10590 D38 -3.13055 0.00000 0.00003 -0.00006 -0.00004 -3.13058 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-7.809538D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2072 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3719 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4429 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0993 -DE/DX = 0.0 ! ! R7 R(4,13) 1.096 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0913 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.165 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.3955 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.6121 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4385 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.4539 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3042 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.8645 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.2362 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.4922 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2719 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1733 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1491 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.747 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.742 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5823 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7756 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3931 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.432 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4608 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4165 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.146 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.456 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6022 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.8568 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0878 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9752 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6817 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2429 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.6309 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8857 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1932 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8886 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9421 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 57.5999 -DE/DX = -0.0112 ! ! D2 D(8,2,3,4) -128.8626 -DE/DX = -0.0068 ! ! D3 D(1,2,8,9) 1.3445 -DE/DX = 0.0022 ! ! D4 D(1,2,8,10) 122.8215 -DE/DX = 0.0022 ! ! D5 D(1,2,8,11) -119.9187 -DE/DX = 0.0022 ! ! D6 D(3,2,8,9) -172.0317 -DE/DX = -0.0022 ! ! D7 D(3,2,8,10) -50.5548 -DE/DX = -0.0022 ! ! D8 D(3,2,8,11) 66.705 -DE/DX = -0.0022 ! ! D9 D(2,3,4,7) -165.8481 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 73.685 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -44.4257 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.0959 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.8149 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -55.971 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.1382 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.7726 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.9867 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.6776 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.4117 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.1976 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9599 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.8956 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 58.0048 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8554 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.2089 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.1092 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9583 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9775 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0771 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.922 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6784 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5888 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0519 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2955 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4373 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8779 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3657 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01399696 RMS(Int)= 0.00404930 Iteration 2 RMS(Cart)= 0.00016122 RMS(Int)= 0.00404768 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00404768 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404768 Iteration 1 RMS(Cart)= 0.00528247 RMS(Int)= 0.00152629 Iteration 2 RMS(Cart)= 0.00199205 RMS(Int)= 0.00169589 Iteration 3 RMS(Cart)= 0.00075053 RMS(Int)= 0.00183465 Iteration 4 RMS(Cart)= 0.00028268 RMS(Int)= 0.00189494 Iteration 5 RMS(Cart)= 0.00010646 RMS(Int)= 0.00191864 Iteration 6 RMS(Cart)= 0.00004009 RMS(Int)= 0.00192770 Iteration 7 RMS(Cart)= 0.00001510 RMS(Int)= 0.00193113 Iteration 8 RMS(Cart)= 0.00000568 RMS(Int)= 0.00193242 Iteration 9 RMS(Cart)= 0.00000214 RMS(Int)= 0.00193291 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00193309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007484 -1.317163 0.425218 2 6 0 0.118880 -0.514723 1.320339 3 8 0 1.265333 -0.367222 2.059271 4 6 0 2.453179 0.022372 1.338689 5 6 0 6.193655 -0.010397 2.473262 6 6 0 4.974275 0.221124 1.575043 7 6 0 3.658526 -0.208897 2.237212 8 6 0 -1.013255 0.303433 1.893262 9 1 0 -1.949166 0.057479 1.389654 10 1 0 -1.099974 0.109988 2.967792 11 1 0 -0.797011 1.371865 1.777461 12 1 0 2.363933 1.084298 1.068953 13 1 0 2.526777 -0.565544 0.416594 14 1 0 3.699540 -1.273612 2.500909 15 1 0 3.512890 0.342801 3.175362 16 1 0 4.917290 1.284945 1.303980 17 1 0 5.105236 -0.327918 0.632117 18 1 0 7.118261 0.305301 1.977402 19 1 0 6.107889 0.552678 3.410514 20 1 0 6.298641 -1.070809 2.732297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207295 0.000000 3 O 2.270397 1.371908 0.000000 4 C 2.934315 2.395362 1.442913 0.000000 5 C 6.646114 6.203747 4.958535 3.908899 0.000000 6 C 5.325170 4.917439 3.786407 2.539939 1.532086 7 C 4.223942 3.669234 2.405016 1.521082 2.553821 8 C 2.413171 1.509751 2.381030 3.521749 7.237020 9 H 2.578422 2.146866 3.310855 4.402780 8.214886 10 H 3.118959 2.142421 2.578336 3.909801 7.311366 11 H 3.115549 2.146399 2.712398 3.546461 7.159902 12 H 3.425531 2.767729 2.072332 1.099276 4.223413 13 H 2.629038 2.572413 2.080615 1.096048 4.240762 14 H 4.235760 3.845879 2.634758 2.140969 2.795906 15 H 4.754644 3.961787 2.607930 2.144535 2.793599 16 H 5.625779 5.124824 4.078837 2.768960 2.161999 17 H 5.196968 5.037092 4.096726 2.766831 2.162242 18 H 7.456863 7.077818 5.892007 4.717096 1.095645 19 H 7.044376 6.432450 5.111010 4.234453 1.096746 20 H 6.705368 6.363357 5.126616 4.233765 1.096628 6 7 8 9 10 6 C 0.000000 7 C 1.534465 0.000000 8 C 5.996546 4.712359 0.000000 9 H 6.927855 5.677633 1.090891 0.000000 10 H 6.232864 4.824806 1.095242 1.792875 0.000000 11 H 5.888371 4.749946 1.096229 1.790381 1.760968 12 H 2.795547 2.170980 3.562953 4.445225 4.068601 13 H 2.819769 2.173178 3.932874 4.622669 4.485340 14 H 2.171731 1.097651 5.006670 5.908855 5.016738 15 H 2.170593 1.098046 4.704394 5.753626 4.623397 16 H 1.099289 2.164942 6.040033 6.975832 6.352658 17 H 1.098958 2.164132 6.278935 7.105419 6.644679 18 H 2.183038 3.507373 8.131952 9.089834 8.280000 19 H 2.182650 2.820640 7.285251 8.321372 7.235003 20 H 2.182264 2.821030 7.487079 8.432203 7.495948 11 12 13 14 15 11 H 0.000000 12 H 3.252114 0.000000 13 H 4.080818 1.781592 0.000000 14 H 5.266962 3.064977 2.494213 0.000000 15 H 4.646326 2.511350 3.067297 1.761396 0.000000 16 H 5.734543 2.571990 3.150606 3.075999 2.522310 17 H 6.248007 3.114470 2.598339 2.522440 3.074658 18 H 7.989309 4.902627 4.927090 3.801931 3.799370 19 H 7.142519 4.447779 4.799827 3.156401 2.614071 20 H 7.564830 4.784676 4.454743 2.617250 3.155156 16 17 18 19 20 16 H 0.000000 17 H 1.757285 0.000000 18 H 2.501494 2.502604 0.000000 19 H 2.528087 3.082248 1.770834 0.000000 20 H 3.081849 2.527224 1.770684 1.769767 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7439567 0.6944834 0.6622953 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0771069127 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.006802 -0.051261 0.006686 Rot= 0.999985 0.005414 -0.000385 -0.000293 Ang= 0.62 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319986195 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004310038 0.007263547 -0.006396460 2 6 -0.006383453 -0.014957853 0.010316128 3 8 0.000459076 0.013423017 -0.002149642 4 6 0.001385458 -0.006756376 -0.000721750 5 6 0.000005430 -0.000007957 0.000004213 6 6 0.000009781 0.000019524 -0.000001747 7 6 0.000104818 -0.000035769 -0.000075528 8 6 -0.000001711 0.000907413 -0.000714108 9 1 -0.000032356 0.000126764 -0.000045672 10 1 0.000165511 -0.000112727 -0.000088207 11 1 -0.000177586 0.000166953 0.000127035 12 1 0.000147364 0.000072867 -0.000079973 13 1 0.000087239 -0.000142450 -0.000113925 14 1 -0.000036263 0.000024578 -0.000021878 15 1 -0.000046008 0.000010066 -0.000037104 16 1 0.000004746 -0.000003061 0.000002674 17 1 0.000005842 -0.000003395 0.000004322 18 1 -0.000005480 -0.000000947 0.000002105 19 1 -0.000000158 -0.000003027 -0.000007369 20 1 -0.000002288 0.000008833 -0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.014957853 RMS 0.003458882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011677574 RMS 0.001576482 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00102 0.00146 0.00234 0.00238 0.00265 Eigenvalues --- 0.03404 0.03479 0.03823 0.04177 0.04732 Eigenvalues --- 0.05393 0.05400 0.05442 0.06240 0.06317 Eigenvalues --- 0.06721 0.08255 0.08561 0.11204 0.11904 Eigenvalues --- 0.12489 0.13290 0.14387 0.15664 0.15874 Eigenvalues --- 0.16035 0.16184 0.16249 0.19829 0.21350 Eigenvalues --- 0.21926 0.23839 0.24307 0.26120 0.28123 Eigenvalues --- 0.29458 0.31466 0.33035 0.34003 0.34321 Eigenvalues --- 0.34612 0.34739 0.34792 0.34814 0.34822 Eigenvalues --- 0.34832 0.34845 0.34973 0.35052 0.35148 Eigenvalues --- 0.37355 0.44537 0.896841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.90320856D-05 EMin= 1.02179083D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01697149 RMS(Int)= 0.00021719 Iteration 2 RMS(Cart)= 0.00029001 RMS(Int)= 0.00002078 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002078 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000368 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28146 -0.00048 0.00000 -0.00093 -0.00093 2.28053 R2 2.59253 0.00076 0.00000 0.00277 0.00277 2.59531 R3 2.85302 0.00035 0.00000 -0.00013 -0.00013 2.85289 R4 2.72671 0.00005 0.00000 -0.00140 -0.00140 2.72531 R5 2.87443 -0.00005 0.00000 -0.00008 -0.00008 2.87435 R6 2.07733 0.00008 0.00000 0.00053 0.00053 2.07786 R7 2.07123 0.00018 0.00000 0.00074 0.00074 2.07197 R8 2.89522 -0.00000 0.00000 0.00003 0.00003 2.89525 R9 2.07047 -0.00001 0.00000 -0.00005 -0.00005 2.07042 R10 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R11 2.07233 -0.00001 0.00000 -0.00001 -0.00001 2.07232 R12 2.89972 0.00002 0.00000 -0.00018 -0.00018 2.89954 R13 2.07736 -0.00000 0.00000 -0.00001 -0.00001 2.07735 R14 2.07673 -0.00000 0.00000 -0.00002 -0.00002 2.07671 R15 2.07426 -0.00003 0.00000 -0.00009 -0.00009 2.07417 R16 2.07501 -0.00002 0.00000 -0.00008 -0.00008 2.07492 R17 2.06148 0.00002 0.00000 0.00006 0.00006 2.06154 R18 2.06971 -0.00008 0.00000 0.00020 0.00020 2.06991 R19 2.07157 0.00011 0.00000 -0.00007 -0.00007 2.07150 A1 2.15066 -0.00186 0.00000 -0.00433 -0.00444 2.14623 A2 2.18017 0.00155 0.00000 0.00363 0.00353 2.18370 A3 1.94334 0.00106 0.00000 0.00401 0.00391 1.94725 A4 2.03531 0.00020 0.00000 -0.00048 -0.00048 2.03483 A5 1.89262 0.00003 0.00000 -0.00029 -0.00029 1.89233 A6 1.89287 0.00013 0.00000 0.00262 0.00262 1.89549 A7 1.90772 -0.00000 0.00000 0.00047 0.00047 1.90819 A8 1.93495 -0.00009 0.00000 -0.00063 -0.00063 1.93432 A9 1.94142 -0.00009 0.00000 -0.00127 -0.00127 1.94015 A10 1.89356 0.00004 0.00000 -0.00077 -0.00077 1.89279 A11 1.94204 -0.00000 0.00000 -0.00018 -0.00018 1.94187 A12 1.94034 -0.00000 0.00000 0.00003 0.00003 1.94037 A13 1.93993 -0.00000 0.00000 0.00008 0.00008 1.94000 A14 1.88054 0.00000 0.00000 -0.00001 -0.00001 1.88053 A15 1.88046 0.00000 0.00000 0.00005 0.00005 1.88051 A16 1.87767 0.00000 0.00000 0.00003 0.00003 1.87770 A17 1.96829 -0.00000 0.00000 -0.00017 -0.00017 1.96812 A18 1.90928 -0.00000 0.00000 0.00014 0.00014 1.90942 A19 1.90995 -0.00000 0.00000 -0.00002 -0.00002 1.90993 A20 1.91045 0.00000 0.00000 -0.00000 -0.00000 1.91045 A21 1.90968 0.00000 0.00000 0.00001 0.00001 1.90969 A22 1.85260 0.00000 0.00000 0.00006 0.00006 1.85267 A23 1.96271 0.00007 0.00000 0.00015 0.00015 1.96287 A24 1.89547 -0.00004 0.00000 -0.00038 -0.00038 1.89509 A25 1.89991 -0.00006 0.00000 -0.00042 -0.00042 1.89949 A26 1.92140 0.00000 0.00000 0.00029 0.00029 1.92169 A27 1.91943 0.00001 0.00000 0.00020 0.00020 1.91964 A28 1.86195 0.00002 0.00000 0.00014 0.00014 1.86209 A29 1.92408 0.00011 0.00000 0.00106 0.00106 1.92514 A30 1.91343 -0.00039 0.00000 -0.00149 -0.00148 1.91194 A31 1.91789 0.00040 0.00000 0.00085 0.00085 1.91874 A32 1.92321 0.00010 0.00000 -0.00061 -0.00061 1.92260 A33 1.91794 -0.00019 0.00000 0.00074 0.00074 1.91868 A34 1.86649 -0.00004 0.00000 -0.00060 -0.00060 1.86588 D1 1.06814 -0.01168 0.00000 0.00000 0.00000 1.06814 D2 -2.21104 -0.00591 0.00000 0.02552 0.02544 -2.18560 D3 0.01090 0.00278 0.00000 -0.00363 -0.00361 0.00730 D4 2.13104 0.00273 0.00000 -0.00469 -0.00466 2.12638 D5 -2.10557 0.00269 0.00000 -0.00580 -0.00577 -2.11134 D6 -2.99032 -0.00278 0.00000 -0.02892 -0.02895 -3.01926 D7 -0.87018 -0.00283 0.00000 -0.02997 -0.03000 -0.90018 D8 1.17640 -0.00287 0.00000 -0.03108 -0.03111 1.14529 D9 -2.89424 0.00000 0.00000 -0.02112 -0.02112 -2.91536 D10 1.28640 0.00002 0.00000 -0.02171 -0.02171 1.26468 D11 -0.77504 -0.00009 0.00000 -0.02256 -0.02256 -0.79760 D12 -3.10830 -0.00005 0.00000 -0.00220 -0.00220 -3.11051 D13 1.04403 -0.00007 0.00000 -0.00240 -0.00240 1.04162 D14 -0.97683 -0.00004 0.00000 -0.00214 -0.00214 -0.97897 D15 -1.03210 0.00007 0.00000 0.00045 0.00045 -1.03165 D16 3.12023 0.00005 0.00000 0.00025 0.00025 3.12047 D17 1.09937 0.00008 0.00000 0.00051 0.00051 1.09989 D18 1.07654 -0.00001 0.00000 -0.00182 -0.00182 1.07472 D19 -1.05432 -0.00003 0.00000 -0.00202 -0.00202 -1.05634 D20 -3.07517 -0.00000 0.00000 -0.00175 -0.00175 -3.07693 D21 -3.14089 -0.00000 0.00000 0.00013 0.00013 -3.14076 D22 -1.01047 0.00000 0.00000 0.00011 0.00011 -1.01036 D23 1.01239 0.00000 0.00000 0.00025 0.00025 1.01264 D24 -1.04467 -0.00000 0.00000 0.00001 0.00001 -1.04466 D25 1.08574 0.00000 0.00000 -0.00001 -0.00001 1.08574 D26 3.10860 -0.00000 0.00000 0.00014 0.00014 3.10873 D27 1.04648 -0.00000 0.00000 0.00012 0.00012 1.04660 D28 -3.10629 0.00000 0.00000 0.00010 0.00010 -3.10619 D29 -1.08343 -0.00000 0.00000 0.00025 0.00025 -1.08319 D30 -3.14027 -0.00001 0.00000 -0.00050 -0.00050 -3.14077 D31 -1.02417 -0.00001 0.00000 -0.00068 -0.00068 -1.02485 D32 1.02254 0.00002 0.00000 -0.00022 -0.00022 1.02232 D33 1.01315 -0.00000 0.00000 -0.00056 -0.00056 1.01259 D34 3.12925 -0.00001 0.00000 -0.00074 -0.00074 3.12851 D35 -1.10722 0.00002 0.00000 -0.00028 -0.00028 -1.10750 D36 -1.01021 -0.00001 0.00000 -0.00064 -0.00064 -1.01085 D37 1.10589 -0.00001 0.00000 -0.00082 -0.00082 1.10507 D38 -3.13058 0.00001 0.00000 -0.00036 -0.00036 -3.13094 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.079164 0.001800 NO RMS Displacement 0.016985 0.001200 NO Predicted change in Energy=-4.555142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000763 -1.311693 0.417568 2 6 0 0.114513 -0.524184 1.324906 3 8 0 1.266903 -0.392661 2.060339 4 6 0 2.450594 0.006334 1.339545 5 6 0 6.191549 0.000114 2.472639 6 6 0 4.970485 0.221851 1.574214 7 6 0 3.657957 -0.215699 2.237619 8 6 0 -1.005750 0.312476 1.894253 9 1 0 -1.940000 0.099371 1.372837 10 1 0 -1.113712 0.101454 2.963644 11 1 0 -0.761001 1.377049 1.802497 12 1 0 2.355033 1.067596 1.068230 13 1 0 2.529592 -0.581758 0.417545 14 1 0 3.705644 -1.279722 2.502796 15 1 0 3.508866 0.336497 3.174880 16 1 0 4.906253 1.284731 1.301101 17 1 0 5.104884 -0.328185 0.632362 18 1 0 7.113808 0.321174 1.975916 19 1 0 6.102242 0.564339 3.408858 20 1 0 6.303760 -1.059085 2.733584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206802 0.000000 3 O 2.268573 1.373376 0.000000 4 C 2.930683 2.395608 1.442173 0.000000 5 C 6.653569 6.206653 4.957459 3.908796 0.000000 6 C 5.328013 4.919267 3.785560 2.539955 1.532100 7 C 4.229522 3.672084 2.404138 1.521040 2.553605 8 C 2.414868 1.509684 2.385321 3.513934 7.227255 9 H 2.582673 2.147590 3.316471 4.391705 8.206187 10 H 3.117938 2.141360 2.593730 3.918038 7.322444 11 H 3.118917 2.146929 2.703840 3.522431 7.119199 12 H 3.409833 2.760358 2.073802 1.099555 4.222646 13 H 2.632068 2.580548 2.080604 1.096439 4.239330 14 H 4.251510 3.854151 2.632509 2.140618 2.796178 15 H 4.756689 3.960405 2.607733 2.144156 2.793400 16 H 5.620131 5.121866 4.078597 2.768761 2.162112 17 H 5.202448 5.042007 4.095530 2.767177 2.162231 18 H 7.462581 7.080154 5.890924 4.716955 1.095617 19 H 7.049493 6.432778 5.110269 4.234143 1.096737 20 H 6.719784 6.370029 5.125164 4.233834 1.096625 6 7 8 9 10 6 C 0.000000 7 C 1.534369 0.000000 8 C 5.985484 4.706063 0.000000 9 H 6.914503 5.673115 1.090922 0.000000 10 H 6.241992 4.836995 1.095347 1.792603 0.000000 11 H 5.851199 4.717347 1.096192 1.790840 1.760628 12 H 2.794977 2.170697 3.542228 4.413338 4.069178 13 H 2.818090 2.172528 3.934332 4.621014 4.497006 14 H 2.171822 1.097606 5.010255 5.920473 5.034503 15 H 2.170624 1.098002 4.692797 5.744017 4.633367 16 H 1.099286 2.164855 6.020705 6.948482 6.356427 17 H 1.098949 2.164047 6.272372 7.096583 6.655103 18 H 2.182903 3.507083 8.119974 9.076582 8.289510 19 H 2.182680 2.820424 7.271933 8.308985 7.244478 20 H 2.182328 2.820914 7.484289 8.435237 7.511235 11 12 13 14 15 11 H 0.000000 12 H 3.216298 0.000000 13 H 4.072225 1.781637 0.000000 14 H 5.244022 3.064642 2.493697 0.000000 15 H 4.604123 2.510739 3.066769 1.761415 0.000000 16 H 5.690139 2.571011 3.148487 3.076028 2.522476 17 H 6.219778 3.114461 2.596646 2.522264 3.074651 18 H 7.947173 4.901733 4.925327 3.802112 3.799126 19 H 7.095421 4.446727 4.798471 3.156769 2.613858 20 H 7.530771 4.784205 4.453787 2.617661 3.154968 16 17 18 19 20 16 H 0.000000 17 H 1.757318 0.000000 18 H 2.501423 2.502515 0.000000 19 H 2.528239 3.082249 1.770797 0.000000 20 H 3.081964 2.527183 1.770693 1.769777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7255861 0.6949157 0.6626861 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1011949613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002964 -0.001457 0.001346 Rot= 0.999999 -0.001092 -0.000126 -0.000294 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.320030969 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003126762 0.006210884 -0.005788889 2 6 -0.003856115 -0.012397688 0.007872974 3 8 -0.000896908 0.012927414 -0.000869966 4 6 0.001551524 -0.006794057 -0.001322123 5 6 0.000005374 0.000017347 -0.000018745 6 6 0.000007402 -0.000015591 0.000013627 7 6 -0.000028101 -0.000002617 0.000017590 8 6 0.000061342 0.000023721 0.000089935 9 1 0.000019557 -0.000008096 0.000001569 10 1 -0.000009012 0.000009763 0.000000187 11 1 0.000004136 0.000015491 -0.000012056 12 1 -0.000000588 -0.000013453 0.000001869 13 1 -0.000022995 0.000016464 -0.000001822 14 1 0.000001947 0.000002816 0.000007629 15 1 -0.000001749 0.000003242 0.000011667 16 1 0.000020029 -0.000001716 0.000006173 17 1 0.000006191 0.000003419 -0.000003453 18 1 0.000022770 -0.000003368 0.000003311 19 1 -0.000003985 -0.000002651 -0.000003104 20 1 -0.000007579 0.000008675 -0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.012927414 RMS 0.002976102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010741659 RMS 0.001428489 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-05 DEPred=-4.56D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 5.5848D-01 2.1110D-01 Trust test= 9.83D-01 RLast= 7.04D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00147 0.00234 0.00238 0.00265 Eigenvalues --- 0.03405 0.03479 0.03808 0.04178 0.04733 Eigenvalues --- 0.05394 0.05407 0.05442 0.06241 0.06322 Eigenvalues --- 0.06724 0.08255 0.08561 0.11209 0.11897 Eigenvalues --- 0.12489 0.13281 0.14389 0.15664 0.15871 Eigenvalues --- 0.16035 0.16181 0.16293 0.19866 0.21357 Eigenvalues --- 0.21932 0.23871 0.24104 0.26284 0.28122 Eigenvalues --- 0.29441 0.31459 0.33066 0.34000 0.34321 Eigenvalues --- 0.34608 0.34736 0.34792 0.34814 0.34822 Eigenvalues --- 0.34831 0.34845 0.34969 0.35059 0.35139 Eigenvalues --- 0.37289 0.44710 0.896771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.21214504D-07 EMin= 1.03050851D-03 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.00249385 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28053 0.00000 0.00000 -0.00000 0.00000 2.28053 R2 2.59531 -0.00002 -0.00000 0.00017 0.00016 2.59547 R3 2.85289 -0.00000 0.00000 -0.00009 -0.00009 2.85280 R4 2.72531 0.00004 0.00000 0.00018 0.00018 2.72550 R5 2.87435 0.00003 0.00000 0.00010 0.00010 2.87444 R6 2.07786 -0.00001 -0.00000 -0.00000 -0.00001 2.07785 R7 2.07197 -0.00001 -0.00000 -0.00003 -0.00004 2.07193 R8 2.89525 -0.00000 -0.00000 -0.00003 -0.00003 2.89522 R9 2.07042 0.00002 0.00000 0.00004 0.00004 2.07046 R10 2.07253 -0.00000 0.00000 -0.00001 -0.00001 2.07252 R11 2.07232 -0.00001 0.00000 -0.00003 -0.00003 2.07229 R12 2.89954 0.00005 0.00000 0.00013 0.00013 2.89967 R13 2.07735 -0.00000 0.00000 -0.00001 -0.00001 2.07734 R14 2.07671 0.00000 0.00000 0.00000 0.00000 2.07672 R15 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 R16 2.07492 0.00001 0.00000 0.00003 0.00003 2.07495 R17 2.06154 -0.00002 -0.00000 -0.00001 -0.00001 2.06153 R18 2.06991 -0.00000 -0.00000 -0.00012 -0.00012 2.06979 R19 2.07150 0.00002 0.00000 0.00013 0.00013 2.07163 A1 2.14623 -0.00047 0.00000 -0.00048 -0.00047 2.14575 A2 2.18370 0.00086 -0.00000 0.00084 0.00084 2.18454 A3 1.94725 0.00005 -0.00000 -0.00028 -0.00028 1.94697 A4 2.03483 -0.00017 0.00000 -0.00066 -0.00066 2.03417 A5 1.89233 -0.00002 0.00000 -0.00010 -0.00010 1.89223 A6 1.89549 0.00001 -0.00000 0.00003 0.00003 1.89552 A7 1.90819 -0.00001 -0.00000 -0.00001 -0.00001 1.90817 A8 1.93432 -0.00000 0.00000 -0.00005 -0.00005 1.93427 A9 1.94015 0.00003 0.00000 0.00027 0.00027 1.94042 A10 1.89279 -0.00001 0.00000 -0.00013 -0.00013 1.89265 A11 1.94187 0.00003 0.00000 0.00019 0.00019 1.94205 A12 1.94037 -0.00001 -0.00000 -0.00005 -0.00005 1.94033 A13 1.94000 -0.00002 -0.00000 -0.00010 -0.00010 1.93990 A14 1.88053 -0.00001 0.00000 0.00002 0.00002 1.88055 A15 1.88051 -0.00001 -0.00000 -0.00003 -0.00003 1.88048 A16 1.87770 0.00001 -0.00000 -0.00003 -0.00003 1.87767 A17 1.96812 0.00003 0.00000 0.00011 0.00011 1.96823 A18 1.90942 -0.00002 -0.00000 -0.00015 -0.00015 1.90927 A19 1.90993 -0.00001 0.00000 -0.00005 -0.00005 1.90988 A20 1.91045 0.00001 0.00000 0.00010 0.00010 1.91054 A21 1.90969 -0.00000 -0.00000 0.00002 0.00002 1.90971 A22 1.85267 0.00000 -0.00000 -0.00005 -0.00005 1.85262 A23 1.96287 0.00002 -0.00000 0.00015 0.00015 1.96302 A24 1.89509 -0.00000 0.00000 -0.00002 -0.00002 1.89508 A25 1.89949 -0.00000 0.00000 -0.00001 -0.00000 1.89948 A26 1.92169 -0.00001 -0.00000 -0.00007 -0.00007 1.92161 A27 1.91964 -0.00000 -0.00000 0.00002 0.00002 1.91966 A28 1.86209 -0.00000 -0.00000 -0.00009 -0.00009 1.86200 A29 1.92514 -0.00003 -0.00000 -0.00000 -0.00000 1.92513 A30 1.91194 0.00003 0.00000 0.00054 0.00054 1.91248 A31 1.91874 -0.00001 -0.00000 -0.00059 -0.00059 1.91815 A32 1.92260 -0.00000 0.00000 0.00039 0.00039 1.92299 A33 1.91868 0.00001 -0.00000 -0.00051 -0.00051 1.91817 A34 1.86588 -0.00000 0.00000 0.00018 0.00018 1.86606 D1 1.06814 -0.01074 -0.00000 0.00000 -0.00000 1.06814 D2 -2.18560 -0.00651 -0.00003 0.00085 0.00082 -2.18477 D3 0.00730 0.00212 0.00000 0.00742 0.00742 0.01472 D4 2.12638 0.00212 0.00001 0.00825 0.00826 2.13464 D5 -2.11134 0.00213 0.00001 0.00844 0.00845 -2.10289 D6 -3.01926 -0.00212 0.00003 0.00665 0.00668 -3.01258 D7 -0.90018 -0.00212 0.00003 0.00748 0.00752 -0.89266 D8 1.14529 -0.00211 0.00003 0.00767 0.00770 1.15299 D9 -2.91536 -0.00001 0.00002 -0.00039 -0.00037 -2.91573 D10 1.26468 -0.00000 0.00002 -0.00029 -0.00026 1.26442 D11 -0.79760 0.00001 0.00003 -0.00014 -0.00011 -0.79771 D12 -3.11051 -0.00000 0.00000 -0.00049 -0.00049 -3.11100 D13 1.04162 -0.00000 0.00000 -0.00049 -0.00049 1.04113 D14 -0.97897 0.00000 0.00000 -0.00037 -0.00037 -0.97933 D15 -1.03165 -0.00001 -0.00000 -0.00055 -0.00055 -1.03220 D16 3.12047 -0.00001 -0.00000 -0.00055 -0.00055 3.11993 D17 1.09989 -0.00000 -0.00000 -0.00043 -0.00043 1.09946 D18 1.07472 -0.00000 0.00000 -0.00057 -0.00057 1.07415 D19 -1.05634 -0.00000 0.00000 -0.00057 -0.00057 -1.05691 D20 -3.07693 0.00000 0.00000 -0.00045 -0.00045 -3.07738 D21 -3.14076 -0.00000 -0.00000 -0.00024 -0.00024 -3.14100 D22 -1.01036 0.00000 -0.00000 -0.00014 -0.00014 -1.01050 D23 1.01264 -0.00001 -0.00000 -0.00031 -0.00031 1.01233 D24 -1.04466 0.00000 -0.00000 -0.00012 -0.00012 -1.04478 D25 1.08574 0.00001 0.00000 -0.00003 -0.00003 1.08571 D26 3.10873 -0.00000 -0.00000 -0.00019 -0.00019 3.10854 D27 1.04660 -0.00000 -0.00000 -0.00025 -0.00026 1.04635 D28 -3.10619 0.00000 -0.00000 -0.00016 -0.00016 -3.10635 D29 -1.08319 -0.00001 -0.00000 -0.00032 -0.00033 -1.08351 D30 -3.14077 -0.00000 0.00000 0.00069 0.00069 -3.14008 D31 -1.02485 0.00000 0.00000 0.00073 0.00073 -1.02413 D32 1.02232 -0.00000 0.00000 0.00058 0.00058 1.02290 D33 1.01259 0.00001 0.00000 0.00074 0.00074 1.01333 D34 3.12851 0.00001 0.00000 0.00077 0.00077 3.12928 D35 -1.10750 0.00000 0.00000 0.00063 0.00063 -1.10687 D36 -1.01085 0.00000 0.00000 0.00072 0.00072 -1.01013 D37 1.10507 0.00000 0.00000 0.00075 0.00076 1.10583 D38 -3.13094 -0.00000 0.00000 0.00061 0.00061 -3.13033 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012899 0.001800 NO RMS Displacement 0.002494 0.001200 NO Predicted change in Energy=-2.937827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001887 -1.311069 0.416255 2 6 0 0.114579 -0.524495 1.324535 3 8 0 1.266718 -0.393654 2.060643 4 6 0 2.450197 0.006531 1.339967 5 6 0 6.191559 -0.000503 2.472506 6 6 0 4.970294 0.222324 1.574646 7 6 0 3.657733 -0.215683 2.237849 8 6 0 -1.005460 0.312231 1.894096 9 1 0 -1.941032 0.094903 1.376822 10 1 0 -1.109181 0.106635 2.964901 11 1 0 -0.763175 1.376843 1.795671 12 1 0 2.354150 1.067987 1.069596 13 1 0 2.529212 -0.580598 0.417376 14 1 0 3.705616 -1.279813 2.502561 15 1 0 3.508586 0.336001 3.175422 16 1 0 4.906332 1.285501 1.302643 17 1 0 5.104439 -0.326732 0.632184 18 1 0 7.113884 0.320660 1.975922 19 1 0 6.102598 0.562892 3.409251 20 1 0 6.303445 -1.059959 2.732488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206802 0.000000 3 O 2.268361 1.373462 0.000000 4 C 2.929767 2.395274 1.442270 0.000000 5 C 6.652653 6.206616 4.957646 3.909026 0.000000 6 C 5.327123 4.919173 3.785776 2.540184 1.532087 7 C 4.228863 3.671981 2.404169 1.521090 2.553750 8 C 2.415340 1.509635 2.385122 3.513130 7.226994 9 H 2.583483 2.147539 3.316016 4.392273 8.206623 10 H 3.120891 2.141662 2.590921 3.914027 7.318111 11 H 3.116566 2.146511 2.706536 3.522951 7.122045 12 H 3.408798 2.759831 2.073904 1.099552 4.223214 13 H 2.630771 2.580026 2.080664 1.096420 4.239441 14 H 4.251030 3.854062 2.632260 2.140650 2.795970 15 H 4.756341 3.960494 2.607892 2.144209 2.793864 16 H 5.619737 5.122251 4.079327 2.769433 2.161988 17 H 5.201113 5.041543 4.095494 2.767132 2.162184 18 H 7.461608 7.080174 5.891245 4.717318 1.095639 19 H 7.049003 6.433104 5.110720 4.234562 1.096732 20 H 6.718454 6.369546 5.124837 4.233679 1.096611 6 7 8 9 10 6 C 0.000000 7 C 1.534439 0.000000 8 C 5.984963 4.705554 0.000000 9 H 6.915331 5.673095 1.090916 0.000000 10 H 6.237485 4.832802 1.095286 1.792793 0.000000 11 H 5.852729 4.719756 1.096261 1.790573 1.760751 12 H 2.795430 2.170703 3.540897 4.414734 4.063379 13 H 2.818305 2.172751 3.933415 4.621679 4.494450 14 H 2.171831 1.097605 5.009898 5.919609 5.031727 15 H 2.170713 1.098018 4.692438 5.743816 4.628250 16 H 1.099282 2.164985 6.020495 6.950498 6.351317 17 H 1.098951 2.164128 6.271488 7.097248 6.651200 18 H 2.183041 3.507313 8.119761 9.077521 8.285089 19 H 2.182630 2.820590 7.272072 8.309619 7.239847 20 H 2.182233 2.820862 7.483710 8.434628 7.507463 11 12 13 14 15 11 H 0.000000 12 H 3.215633 0.000000 13 H 4.070759 1.781535 0.000000 14 H 5.246676 3.064639 2.494159 0.000000 15 H 4.608145 2.510583 3.066944 1.761369 0.000000 16 H 5.691637 2.572014 3.149083 3.076094 2.522409 17 H 6.219708 3.114588 2.596611 2.522574 3.074740 18 H 7.949596 4.902549 4.925500 3.801993 3.799633 19 H 7.099648 4.447468 4.798748 3.156450 2.614394 20 H 7.533443 4.784380 4.453580 2.617235 3.155335 16 17 18 19 20 16 H 0.000000 17 H 1.757287 0.000000 18 H 2.501501 2.502522 0.000000 19 H 2.528046 3.082184 1.770821 0.000000 20 H 3.081812 2.527156 1.770682 1.769744 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7235385 0.6950172 0.6627778 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1073550275 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000322 0.000888 -0.000284 Rot= 1.000000 -0.000205 0.000034 -0.000032 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320031228 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002996803 0.006262494 -0.005759611 2 6 -0.003709362 -0.012454157 0.007913611 3 8 -0.000850910 0.012983332 -0.000922451 4 6 0.001569400 -0.006780236 -0.001258698 5 6 -0.000001346 0.000001769 0.000003464 6 6 -0.000002868 0.000001210 -0.000007991 7 6 -0.000001199 -0.000003790 0.000004302 8 6 0.000006350 -0.000000635 0.000015087 9 1 0.000001266 0.000005272 -0.000006281 10 1 -0.000002052 -0.000000297 -0.000002825 11 1 0.000006516 0.000000246 0.000005577 12 1 -0.000006786 -0.000006302 0.000008075 13 1 -0.000005577 -0.000006394 0.000008691 14 1 -0.000000389 -0.000001492 -0.000001248 15 1 -0.000000134 0.000001903 -0.000000974 16 1 0.000000509 0.000000338 0.000001150 17 1 -0.000001459 -0.000001881 -0.000000786 18 1 -0.000001008 -0.000000011 -0.000000707 19 1 0.000001318 -0.000000043 0.000001725 20 1 0.000000928 -0.000001327 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.012983332 RMS 0.002980562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010735846 RMS 0.001427525 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-07 DEPred=-2.94D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.91D-02 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00134 0.00145 0.00234 0.00238 0.00264 Eigenvalues --- 0.03403 0.03479 0.03793 0.04184 0.04732 Eigenvalues --- 0.05391 0.05408 0.05468 0.06243 0.06321 Eigenvalues --- 0.06730 0.08258 0.08565 0.11197 0.11849 Eigenvalues --- 0.12489 0.13228 0.14266 0.15654 0.15788 Eigenvalues --- 0.16031 0.16186 0.16269 0.19656 0.20793 Eigenvalues --- 0.21499 0.22073 0.24080 0.26064 0.28107 Eigenvalues --- 0.29457 0.31493 0.33037 0.34003 0.34318 Eigenvalues --- 0.34611 0.34683 0.34792 0.34814 0.34822 Eigenvalues --- 0.34826 0.34848 0.34949 0.35021 0.35132 Eigenvalues --- 0.37573 0.44461 0.896861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.51706410D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50686 0.49314 Iteration 1 RMS(Cart)= 0.00172587 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28053 -0.00003 -0.00000 -0.00003 -0.00003 2.28049 R2 2.59547 0.00002 -0.00008 0.00017 0.00009 2.59555 R3 2.85280 -0.00000 0.00005 -0.00005 -0.00000 2.85279 R4 2.72550 0.00001 -0.00009 0.00014 0.00005 2.72555 R5 2.87444 -0.00000 -0.00005 0.00004 -0.00001 2.87444 R6 2.07785 -0.00001 0.00000 -0.00001 -0.00001 2.07784 R7 2.07193 -0.00000 0.00002 -0.00003 -0.00001 2.07192 R8 2.89522 0.00000 0.00001 -0.00001 -0.00000 2.89522 R9 2.07046 -0.00000 -0.00002 0.00002 0.00000 2.07046 R10 2.07252 0.00000 0.00000 -0.00000 0.00000 2.07253 R11 2.07229 0.00000 0.00001 -0.00001 0.00000 2.07230 R12 2.89967 -0.00000 -0.00007 0.00007 0.00001 2.89968 R13 2.07734 0.00000 0.00000 -0.00001 -0.00000 2.07734 R14 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 R15 2.07417 0.00000 0.00000 0.00000 0.00000 2.07418 R16 2.07495 0.00000 -0.00002 0.00002 0.00000 2.07495 R17 2.06153 0.00000 0.00001 -0.00001 -0.00001 2.06153 R18 2.06979 -0.00000 0.00006 -0.00002 0.00003 2.06983 R19 2.07163 0.00000 -0.00006 0.00003 -0.00004 2.07160 A1 2.14575 -0.00034 0.00023 -0.00025 -0.00002 2.14574 A2 2.18454 0.00067 -0.00041 0.00054 0.00013 2.18467 A3 1.94697 0.00011 0.00014 -0.00026 -0.00012 1.94685 A4 2.03417 -0.00005 0.00033 -0.00059 -0.00026 2.03391 A5 1.89223 0.00000 0.00005 -0.00010 -0.00005 1.89218 A6 1.89552 -0.00000 -0.00001 0.00001 -0.00000 1.89552 A7 1.90817 -0.00001 0.00001 -0.00005 -0.00004 1.90813 A8 1.93427 0.00000 0.00002 -0.00002 0.00001 1.93427 A9 1.94042 0.00000 -0.00013 0.00018 0.00005 1.94047 A10 1.89265 0.00000 0.00007 -0.00003 0.00003 1.89269 A11 1.94205 -0.00000 -0.00009 0.00009 -0.00000 1.94205 A12 1.94033 0.00000 0.00002 -0.00001 0.00001 1.94034 A13 1.93990 0.00000 0.00005 -0.00006 -0.00001 1.93989 A14 1.88055 -0.00000 -0.00001 0.00001 0.00000 1.88055 A15 1.88048 0.00000 0.00001 -0.00002 -0.00000 1.88048 A16 1.87767 -0.00000 0.00001 -0.00001 -0.00000 1.87767 A17 1.96823 -0.00000 -0.00006 0.00004 -0.00002 1.96821 A18 1.90927 -0.00000 0.00007 -0.00010 -0.00002 1.90925 A19 1.90988 0.00000 0.00002 -0.00001 0.00002 1.90990 A20 1.91054 0.00000 -0.00005 0.00006 0.00001 1.91055 A21 1.90971 -0.00000 -0.00001 0.00001 -0.00000 1.90971 A22 1.85262 0.00000 0.00002 -0.00001 0.00001 1.85263 A23 1.96302 -0.00000 -0.00007 0.00008 0.00000 1.96302 A24 1.89508 0.00000 0.00001 -0.00000 0.00001 1.89508 A25 1.89948 0.00000 0.00000 -0.00002 -0.00002 1.89947 A26 1.92161 0.00000 0.00004 -0.00004 -0.00001 1.92161 A27 1.91966 0.00000 -0.00001 0.00002 0.00001 1.91966 A28 1.86200 0.00000 0.00005 -0.00003 0.00001 1.86201 A29 1.92513 0.00000 0.00000 0.00001 0.00001 1.92514 A30 1.91248 0.00000 -0.00026 0.00008 -0.00018 1.91230 A31 1.91815 -0.00001 0.00029 -0.00015 0.00014 1.91829 A32 1.92299 0.00000 -0.00019 0.00003 -0.00017 1.92282 A33 1.91817 0.00000 0.00025 -0.00001 0.00024 1.91841 A34 1.86606 -0.00000 -0.00009 0.00004 -0.00005 1.86602 D1 1.06814 -0.01074 0.00000 0.00000 -0.00000 1.06814 D2 -2.18477 -0.00653 -0.00041 0.00033 -0.00007 -2.18485 D3 0.01472 0.00211 -0.00366 -0.00007 -0.00373 0.01098 D4 2.13464 0.00212 -0.00407 0.00002 -0.00405 2.13058 D5 -2.10289 0.00211 -0.00416 0.00003 -0.00413 -2.10703 D6 -3.01258 -0.00213 -0.00329 -0.00035 -0.00365 -3.01623 D7 -0.89266 -0.00212 -0.00371 -0.00026 -0.00397 -0.89663 D8 1.15299 -0.00213 -0.00380 -0.00025 -0.00405 1.14894 D9 -2.91573 -0.00000 0.00018 -0.00131 -0.00113 -2.91685 D10 1.26442 -0.00000 0.00013 -0.00124 -0.00111 1.26331 D11 -0.79771 -0.00000 0.00005 -0.00118 -0.00112 -0.79883 D12 -3.11100 -0.00000 0.00024 -0.00044 -0.00020 -3.11120 D13 1.04113 -0.00000 0.00024 -0.00044 -0.00020 1.04094 D14 -0.97933 -0.00000 0.00018 -0.00039 -0.00020 -0.97954 D15 -1.03220 -0.00000 0.00027 -0.00050 -0.00023 -1.03243 D16 3.11993 -0.00000 0.00027 -0.00049 -0.00022 3.11971 D17 1.09946 -0.00000 0.00021 -0.00044 -0.00023 1.09923 D18 1.07415 0.00000 0.00028 -0.00043 -0.00015 1.07400 D19 -1.05691 0.00000 0.00028 -0.00042 -0.00014 -1.05705 D20 -3.07738 0.00000 0.00022 -0.00037 -0.00015 -3.07753 D21 -3.14100 -0.00000 0.00012 -0.00008 0.00004 -3.14096 D22 -1.01050 -0.00000 0.00007 -0.00005 0.00002 -1.01048 D23 1.01233 0.00000 0.00015 -0.00011 0.00004 1.01237 D24 -1.04478 -0.00000 0.00006 -0.00001 0.00005 -1.04474 D25 1.08571 -0.00000 0.00001 0.00002 0.00003 1.08574 D26 3.10854 0.00000 0.00009 -0.00005 0.00005 3.10859 D27 1.04635 0.00000 0.00013 -0.00008 0.00005 1.04639 D28 -3.10635 -0.00000 0.00008 -0.00004 0.00003 -3.10631 D29 -1.08351 0.00000 0.00016 -0.00011 0.00005 -1.08346 D30 -3.14008 -0.00000 -0.00034 0.00025 -0.00009 -3.14017 D31 -1.02413 -0.00000 -0.00036 0.00027 -0.00009 -1.02422 D32 1.02290 -0.00000 -0.00029 0.00021 -0.00008 1.02282 D33 1.01333 0.00000 -0.00036 0.00030 -0.00006 1.01326 D34 3.12928 -0.00000 -0.00038 0.00032 -0.00006 3.12922 D35 -1.10687 0.00000 -0.00031 0.00026 -0.00005 -1.10692 D36 -1.01013 -0.00000 -0.00036 0.00027 -0.00008 -1.01021 D37 1.10583 -0.00000 -0.00037 0.00029 -0.00008 1.10574 D38 -3.13033 0.00000 -0.00030 0.00023 -0.00007 -3.13040 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008853 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-1.134221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001548 -1.310545 0.415747 2 6 0 0.114506 -0.524396 1.324340 3 8 0 1.266732 -0.394276 2.060524 4 6 0 2.450177 0.005800 1.339679 5 6 0 6.191423 0.000107 2.472572 6 6 0 4.970233 0.222040 1.574391 7 6 0 3.657667 -0.215634 2.237809 8 6 0 -1.005145 0.312475 1.894447 9 1 0 -1.940105 0.098477 1.374691 10 1 0 -1.111353 0.103242 2.964322 11 1 0 -0.760749 1.376975 1.800356 12 1 0 2.353893 1.067079 1.068720 13 1 0 2.529346 -0.581847 0.417439 14 1 0 3.705655 -1.279569 2.503290 15 1 0 3.508373 0.336717 3.174967 16 1 0 4.906163 1.284995 1.301555 17 1 0 5.104549 -0.327745 0.632377 18 1 0 7.113757 0.321040 1.975853 19 1 0 6.102261 0.564198 3.408882 20 1 0 6.303452 -1.059133 2.733371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206786 0.000000 3 O 2.268376 1.373507 0.000000 4 C 2.929539 2.395141 1.442296 0.000000 5 C 6.653036 6.206647 4.957611 3.909016 0.000000 6 C 5.327204 4.919124 3.785775 2.540184 1.532086 7 C 4.229178 3.672022 2.404145 1.521086 2.553739 8 C 2.415405 1.509633 2.385058 3.512985 7.226506 9 H 2.583590 2.147541 3.316169 4.391399 8.205899 10 H 3.119709 2.141542 2.592232 3.915796 7.320041 11 H 3.117853 2.146596 2.704755 3.521702 7.119013 12 H 3.407785 2.759165 2.073922 1.099547 4.223254 13 H 2.630735 2.580160 2.080650 1.096414 4.239463 14 H 4.251965 3.854421 2.632134 2.140652 2.795990 15 H 4.756531 3.960388 2.607928 2.144194 2.793819 16 H 5.619318 5.121953 4.079393 2.769416 2.161970 17 H 5.201292 5.041628 4.095469 2.767168 2.162198 18 H 7.461871 7.080166 5.891226 4.717316 1.095640 19 H 7.049271 6.433006 5.110683 4.234517 1.096733 20 H 6.719270 6.369802 5.124774 4.233698 1.096611 6 7 8 9 10 6 C 0.000000 7 C 1.534442 0.000000 8 C 5.984627 4.705168 0.000000 9 H 6.914328 5.672626 1.090913 0.000000 10 H 6.239529 4.834569 1.095304 1.792702 0.000000 11 H 5.850564 4.717008 1.096241 1.790706 1.760720 12 H 2.795538 2.170702 3.540393 4.412508 4.065737 13 H 2.818280 2.172778 3.933699 4.621165 4.495626 14 H 2.171829 1.097607 5.009683 5.920081 5.032722 15 H 2.170721 1.098019 4.691712 5.743141 4.630416 16 H 1.099281 2.164995 6.020040 6.948710 6.353884 17 H 1.098951 2.164127 6.271448 7.096467 6.652906 18 H 2.183040 3.507306 8.119314 9.076527 8.287155 19 H 2.182639 2.820566 7.271320 8.308699 7.241985 20 H 2.182227 2.820861 7.483361 8.434590 7.508915 11 12 13 14 15 11 H 0.000000 12 H 3.214392 0.000000 13 H 4.071139 1.781547 0.000000 14 H 5.244054 3.064639 2.494252 0.000000 15 H 4.604030 2.510483 3.066955 1.761377 0.000000 16 H 5.689565 2.572117 3.148971 3.076098 2.522443 17 H 6.218678 3.114810 2.596620 2.522536 3.074743 18 H 7.946926 4.902629 4.925513 3.802012 3.799593 19 H 7.095694 4.447416 4.798736 3.156468 2.614330 20 H 7.530477 4.784440 4.453675 2.617266 3.155293 16 17 18 19 20 16 H 0.000000 17 H 1.757296 0.000000 18 H 2.501471 2.502552 0.000000 19 H 2.528048 3.082202 1.770825 0.000000 20 H 3.081794 2.527147 1.770679 1.769745 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7228774 0.6950497 0.6627853 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1093994486 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000100 0.000363 -0.000100 Rot= 1.000000 -0.000063 -0.000004 -0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320031346 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002983673 0.006255006 -0.005765708 2 6 -0.003683146 -0.012425973 0.007940669 3 8 -0.000853482 0.012965518 -0.000941502 4 6 0.001559413 -0.006784700 -0.001238586 5 6 0.000001219 -0.000001507 0.000001867 6 6 -0.000003757 0.000002770 -0.000003241 7 6 0.000000312 -0.000001938 0.000000580 8 6 0.000003332 0.000000334 -0.000000832 9 1 -0.000003134 0.000001081 0.000000278 10 1 0.000000745 -0.000000580 0.000000381 11 1 -0.000000440 -0.000001712 0.000000440 12 1 -0.000002933 -0.000003542 0.000003121 13 1 -0.000000854 -0.000003224 0.000004144 14 1 -0.000001016 -0.000000378 -0.000001142 15 1 0.000001093 0.000000332 -0.000000553 16 1 -0.000001525 0.000000500 -0.000000596 17 1 -0.000000227 -0.000000713 0.000000052 18 1 -0.000001156 0.000000010 -0.000000273 19 1 0.000000511 0.000000021 0.000000130 20 1 0.000001373 -0.000001304 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.012965518 RMS 0.002977731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010724465 RMS 0.001426012 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-07 DEPred=-1.13D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.87D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00136 0.00142 0.00235 0.00238 0.00264 Eigenvalues --- 0.03405 0.03479 0.03819 0.04184 0.04732 Eigenvalues --- 0.05365 0.05395 0.05452 0.06238 0.06325 Eigenvalues --- 0.06732 0.08261 0.08568 0.11185 0.11882 Eigenvalues --- 0.12488 0.13222 0.14044 0.15638 0.15768 Eigenvalues --- 0.16038 0.16169 0.16290 0.18719 0.20229 Eigenvalues --- 0.21662 0.22033 0.24142 0.26014 0.28099 Eigenvalues --- 0.29483 0.31532 0.33042 0.34004 0.34317 Eigenvalues --- 0.34626 0.34661 0.34794 0.34814 0.34819 Eigenvalues --- 0.34831 0.34850 0.34949 0.35028 0.35149 Eigenvalues --- 0.37707 0.44585 0.894281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.87564273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08467 -0.05238 -0.03228 Iteration 1 RMS(Cart)= 0.00014823 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28049 -0.00001 -0.00000 -0.00001 -0.00002 2.28048 R2 2.59555 0.00001 0.00001 0.00002 0.00003 2.59558 R3 2.85279 -0.00000 -0.00000 0.00000 -0.00000 2.85279 R4 2.72555 0.00001 0.00001 0.00003 0.00004 2.72558 R5 2.87444 -0.00000 0.00000 -0.00001 -0.00001 2.87442 R6 2.07784 -0.00000 -0.00000 -0.00001 -0.00001 2.07783 R7 2.07192 -0.00000 -0.00000 -0.00001 -0.00001 2.07191 R8 2.89522 0.00000 -0.00000 0.00001 0.00001 2.89524 R9 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R10 2.07253 0.00000 -0.00000 0.00000 0.00000 2.07253 R11 2.07230 0.00000 -0.00000 0.00000 0.00000 2.07230 R12 2.89968 -0.00000 0.00000 -0.00001 -0.00001 2.89967 R13 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 R14 2.07672 0.00000 0.00000 -0.00000 -0.00000 2.07672 R15 2.07418 0.00000 0.00000 -0.00000 -0.00000 2.07418 R16 2.07495 -0.00000 0.00000 -0.00000 -0.00000 2.07495 R17 2.06153 0.00000 -0.00000 0.00001 0.00001 2.06153 R18 2.06983 0.00000 -0.00000 0.00000 0.00000 2.06983 R19 2.07160 -0.00000 0.00000 -0.00001 -0.00001 2.07159 A1 2.14574 -0.00033 -0.00002 0.00003 0.00001 2.14575 A2 2.18467 0.00065 0.00004 -0.00003 0.00001 2.18468 A3 1.94685 0.00013 -0.00002 -0.00000 -0.00002 1.94683 A4 2.03391 -0.00002 -0.00004 -0.00005 -0.00010 2.03381 A5 1.89218 0.00000 -0.00001 -0.00000 -0.00001 1.89217 A6 1.89552 -0.00000 0.00000 -0.00002 -0.00002 1.89550 A7 1.90813 -0.00000 -0.00000 -0.00002 -0.00003 1.90810 A8 1.93427 0.00000 -0.00000 0.00003 0.00003 1.93430 A9 1.94047 -0.00000 0.00001 -0.00002 -0.00001 1.94046 A10 1.89269 0.00000 -0.00000 0.00004 0.00004 1.89272 A11 1.94205 -0.00000 0.00001 -0.00002 -0.00001 1.94204 A12 1.94034 0.00000 -0.00000 0.00000 0.00000 1.94034 A13 1.93989 0.00000 -0.00000 0.00002 0.00001 1.93991 A14 1.88055 0.00000 0.00000 -0.00000 -0.00000 1.88055 A15 1.88048 -0.00000 -0.00000 -0.00000 -0.00000 1.88048 A16 1.87767 -0.00000 -0.00000 0.00000 -0.00000 1.87767 A17 1.96821 -0.00000 0.00000 -0.00001 -0.00001 1.96821 A18 1.90925 0.00000 -0.00001 0.00002 0.00001 1.90926 A19 1.90990 0.00000 0.00000 0.00000 0.00000 1.90990 A20 1.91055 -0.00000 0.00000 -0.00001 -0.00000 1.91055 A21 1.90971 0.00000 0.00000 -0.00000 -0.00000 1.90970 A22 1.85263 -0.00000 -0.00000 0.00001 0.00001 1.85264 A23 1.96302 -0.00000 0.00001 -0.00002 -0.00001 1.96301 A24 1.89508 -0.00000 -0.00000 -0.00001 -0.00001 1.89507 A25 1.89947 0.00000 -0.00000 0.00001 0.00001 1.89947 A26 1.92161 0.00000 -0.00000 0.00001 0.00001 1.92161 A27 1.91966 -0.00000 0.00000 -0.00001 -0.00000 1.91966 A28 1.86201 -0.00000 -0.00000 0.00001 0.00001 1.86202 A29 1.92514 0.00000 0.00000 0.00003 0.00003 1.92517 A30 1.91230 -0.00000 0.00000 -0.00002 -0.00002 1.91228 A31 1.91829 -0.00000 -0.00001 0.00001 -0.00000 1.91829 A32 1.92282 -0.00000 -0.00000 -0.00000 -0.00001 1.92282 A33 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91842 A34 1.86602 0.00000 0.00000 -0.00000 -0.00000 1.86602 D1 1.06814 -0.01072 -0.00000 0.00000 0.00000 1.06814 D2 -2.18485 -0.00653 0.00002 -0.00004 -0.00001 -2.18486 D3 0.01098 0.00211 -0.00008 0.00001 -0.00007 0.01092 D4 2.13058 0.00211 -0.00008 0.00001 -0.00007 2.13051 D5 -2.10703 0.00211 -0.00008 -0.00001 -0.00009 -2.10711 D6 -3.01623 -0.00211 -0.00009 0.00003 -0.00006 -3.01629 D7 -0.89663 -0.00211 -0.00009 0.00003 -0.00006 -0.89669 D8 1.14894 -0.00212 -0.00009 0.00002 -0.00007 1.14887 D9 -2.91685 0.00000 -0.00011 -0.00009 -0.00020 -2.91705 D10 1.26331 -0.00000 -0.00010 -0.00011 -0.00021 1.26310 D11 -0.79883 -0.00000 -0.00010 -0.00013 -0.00023 -0.79906 D12 -3.11120 0.00000 -0.00003 0.00004 0.00001 -3.11119 D13 1.04094 -0.00000 -0.00003 0.00005 0.00001 1.04095 D14 -0.97954 -0.00000 -0.00003 0.00003 0.00000 -0.97954 D15 -1.03243 -0.00000 -0.00004 0.00003 -0.00000 -1.03243 D16 3.11971 -0.00000 -0.00004 0.00004 0.00000 3.11971 D17 1.09923 -0.00000 -0.00003 0.00002 -0.00001 1.09922 D18 1.07400 0.00000 -0.00003 0.00009 0.00006 1.07406 D19 -1.05705 0.00000 -0.00003 0.00009 0.00006 -1.05699 D20 -3.07753 0.00000 -0.00003 0.00007 0.00005 -3.07748 D21 -3.14096 0.00000 -0.00000 0.00003 0.00002 -3.14094 D22 -1.01048 -0.00000 -0.00000 0.00002 0.00002 -1.01046 D23 1.01237 0.00000 -0.00001 0.00004 0.00003 1.01240 D24 -1.04474 -0.00000 -0.00000 0.00001 0.00001 -1.04473 D25 1.08574 -0.00000 0.00000 0.00001 0.00001 1.08575 D26 3.10859 0.00000 -0.00000 0.00002 0.00002 3.10861 D27 1.04639 0.00000 -0.00000 0.00002 0.00002 1.04641 D28 -3.10631 -0.00000 -0.00000 0.00002 0.00002 -3.10630 D29 -1.08346 0.00000 -0.00001 0.00004 0.00003 -1.08343 D30 -3.14017 0.00000 0.00001 -0.00005 -0.00004 -3.14021 D31 -1.02422 -0.00000 0.00002 -0.00007 -0.00005 -1.02427 D32 1.02282 0.00000 0.00001 -0.00005 -0.00003 1.02279 D33 1.01326 -0.00000 0.00002 -0.00006 -0.00004 1.01322 D34 3.12922 -0.00000 0.00002 -0.00007 -0.00005 3.12917 D35 -1.10692 -0.00000 0.00002 -0.00006 -0.00004 -1.10696 D36 -1.01021 0.00000 0.00002 -0.00006 -0.00004 -1.01026 D37 1.10574 -0.00000 0.00002 -0.00008 -0.00006 1.10569 D38 -3.13040 0.00000 0.00001 -0.00006 -0.00004 -3.13044 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.260656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3735 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4423 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0995 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9416 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1723 -DE/DX = 0.0006 ! ! A3 A(3,2,8) 111.5462 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.5343 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4139 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.6052 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3277 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.8258 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.1806 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.443 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2713 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1732 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1476 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7476 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7435 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5825 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7704 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3921 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.429 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4667 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4181 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1482 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4726 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5802 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.8315 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0999 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9886 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6855 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.3024 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.5665 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.9099 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1697 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9171 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9149 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 61.1999 -DE/DX = -0.0107 ! ! D2 D(8,2,3,4) -125.1825 -DE/DX = -0.0065 ! ! D3 D(1,2,8,9) 0.6294 -DE/DX = 0.0021 ! ! D4 D(1,2,8,10) 122.0734 -DE/DX = 0.0021 ! ! D5 D(1,2,8,11) -120.7237 -DE/DX = 0.0021 ! ! D6 D(3,2,8,9) -172.8172 -DE/DX = -0.0021 ! ! D7 D(3,2,8,10) -51.3732 -DE/DX = -0.0021 ! ! D8 D(3,2,8,11) 65.8297 -DE/DX = -0.0021 ! ! D9 D(2,3,4,7) -167.1234 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 72.3824 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -45.7697 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.2585 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.6414 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.1234 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.154 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.7459 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.9811 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.5357 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.5644 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.3292 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9638 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.8963 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 58.0044 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.859 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.2085 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.1092 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.954 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9785 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0778 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9188 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6834 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6035 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0558 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2911 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4219 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8808 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3545 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01404658 RMS(Int)= 0.00405137 Iteration 2 RMS(Cart)= 0.00016027 RMS(Int)= 0.00404973 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00404973 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00404973 Iteration 1 RMS(Cart)= 0.00530711 RMS(Int)= 0.00152866 Iteration 2 RMS(Cart)= 0.00200349 RMS(Int)= 0.00169859 Iteration 3 RMS(Cart)= 0.00075565 RMS(Int)= 0.00183778 Iteration 4 RMS(Cart)= 0.00028491 RMS(Int)= 0.00189832 Iteration 5 RMS(Cart)= 0.00010741 RMS(Int)= 0.00192215 Iteration 6 RMS(Cart)= 0.00004049 RMS(Int)= 0.00193127 Iteration 7 RMS(Cart)= 0.00001526 RMS(Int)= 0.00193472 Iteration 8 RMS(Cart)= 0.00000575 RMS(Int)= 0.00193603 Iteration 9 RMS(Cart)= 0.00000217 RMS(Int)= 0.00193652 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00193671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021024 -1.355005 0.448081 2 6 0 0.113741 -0.539558 1.327477 3 8 0 1.266902 -0.414108 2.063037 4 6 0 2.446398 0.003486 1.345611 5 6 0 6.190192 0.002388 2.470027 6 6 0 4.965696 0.230664 1.577942 7 6 0 3.657185 -0.224414 2.237657 8 6 0 -0.993246 0.323737 1.882778 9 1 0 -1.933774 0.106614 1.374471 10 1 0 -1.094796 0.143153 2.958337 11 1 0 -0.738115 1.382793 1.759858 12 1 0 2.343413 1.068124 1.090761 13 1 0 2.526789 -0.569893 0.414533 14 1 0 3.711851 -1.291917 2.487079 15 1 0 3.506900 0.313008 3.183307 16 1 0 4.894904 1.297192 1.321141 17 1 0 5.101001 -0.304238 0.627528 18 1 0 7.109527 0.336025 1.976120 19 1 0 6.099935 0.551922 3.414860 20 1 0 6.308904 -1.059972 2.714729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206836 0.000000 3 O 2.269828 1.373523 0.000000 4 C 2.956219 2.395103 1.442323 0.000000 5 C 6.671580 6.206640 4.957610 3.909003 0.000000 6 C 5.353345 4.919090 3.785779 2.540167 1.532095 7 C 4.243824 3.672021 2.404148 1.521082 2.553735 8 C 2.412830 1.509655 2.384361 3.496035 7.214562 9 H 2.579368 2.147571 3.315057 4.381481 8.198166 10 H 3.114298 2.141579 2.586450 3.893642 7.302692 11 H 3.119378 2.146636 2.709403 3.495027 7.100091 12 H 3.446034 2.759006 2.073935 1.099549 4.223254 13 H 2.666248 2.580153 2.080661 1.096418 4.239467 14 H 4.253921 3.854492 2.632135 2.140652 2.796014 15 H 4.765499 3.960367 2.607929 2.144201 2.793798 16 H 5.653559 5.121837 4.079382 2.769378 2.161996 17 H 5.231773 5.041633 4.095493 2.767174 2.162211 18 H 7.485936 7.080142 5.891224 4.717298 1.095644 19 H 7.064297 6.432963 5.110660 4.234490 1.096742 20 H 6.729987 6.369878 5.124805 4.233720 1.096623 6 7 8 9 10 6 C 0.000000 7 C 1.534445 0.000000 8 C 5.967460 4.696053 0.000000 9 H 6.903584 5.666876 1.090922 0.000000 10 H 6.216326 4.820353 1.095331 1.792722 0.000000 11 H 5.821851 4.704260 1.096267 1.790742 1.760761 12 H 2.795542 2.170720 3.509230 4.393099 4.020534 13 H 2.818276 2.172771 3.917265 4.612566 4.482773 14 H 2.171845 1.097616 5.011332 5.921728 5.038389 15 H 2.170729 1.098027 4.684315 5.737196 4.610322 16 H 1.099291 2.165003 5.994444 6.931894 6.315752 17 H 1.098960 2.164138 6.253787 7.086238 6.634812 18 H 2.183039 3.507301 8.103320 9.066196 8.265160 19 H 2.182653 2.820555 7.260342 8.300721 7.220780 20 H 2.182254 2.820881 7.478515 8.432020 7.504774 11 12 13 14 15 11 H 0.000000 12 H 3.168994 0.000000 13 H 4.035156 1.781575 0.000000 14 H 5.242625 3.064657 2.494221 0.000000 15 H 4.603346 2.510509 3.066960 1.761398 0.000000 16 H 5.650726 2.572091 3.148954 3.076119 2.522466 17 H 6.182517 3.114844 2.596633 2.522534 3.074761 18 H 7.920100 4.902620 4.925518 3.802037 3.799573 19 H 7.084370 4.447399 4.798729 3.156496 2.614293 20 H 7.519266 4.784474 4.453704 2.617310 3.155292 16 17 18 19 20 16 H 0.000000 17 H 1.757314 0.000000 18 H 2.501479 2.502562 0.000000 19 H 2.528079 3.082223 1.770836 0.000000 20 H 3.081835 2.527167 1.770692 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7022499 0.6942652 0.6629299 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0347076809 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007106 -0.049804 0.006422 Rot= 0.999986 0.005249 -0.000382 -0.000273 Ang= 0.60 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318930343 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004346279 0.006706038 -0.006198714 2 6 -0.006490119 -0.013892334 0.010009949 3 8 0.000576474 0.012446778 -0.001825988 4 6 0.001301872 -0.006328783 -0.000899024 5 6 0.000005515 -0.000008209 0.000004027 6 6 0.000007419 0.000019455 -0.000002134 7 6 0.000098758 -0.000032275 -0.000065499 8 6 0.000037810 0.000927669 -0.000744914 9 1 -0.000024623 0.000135458 -0.000051292 10 1 0.000165089 -0.000126907 -0.000091943 11 1 -0.000182918 0.000178477 0.000123729 12 1 0.000147175 0.000074011 -0.000092236 13 1 0.000087073 -0.000130675 -0.000108668 14 1 -0.000035157 0.000024155 -0.000019680 15 1 -0.000043670 0.000009363 -0.000035168 16 1 0.000004325 -0.000003804 0.000002633 17 1 0.000006557 -0.000003372 0.000003286 18 1 -0.000005606 -0.000001093 0.000001817 19 1 0.000000136 -0.000002759 -0.000007501 20 1 -0.000002389 0.000008808 -0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013892334 RMS 0.003267039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011079114 RMS 0.001499536 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00136 0.00142 0.00235 0.00238 0.00264 Eigenvalues --- 0.03405 0.03479 0.03821 0.04184 0.04732 Eigenvalues --- 0.05365 0.05395 0.05452 0.06238 0.06325 Eigenvalues --- 0.06732 0.08261 0.08568 0.11184 0.11882 Eigenvalues --- 0.12488 0.13221 0.14042 0.15638 0.15768 Eigenvalues --- 0.16038 0.16169 0.16289 0.18719 0.20223 Eigenvalues --- 0.21656 0.22028 0.24136 0.26012 0.28099 Eigenvalues --- 0.29483 0.31531 0.33030 0.34005 0.34317 Eigenvalues --- 0.34626 0.34660 0.34794 0.34814 0.34819 Eigenvalues --- 0.34831 0.34850 0.34949 0.35028 0.35148 Eigenvalues --- 0.37693 0.44588 0.894281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.38764249D-05 EMin= 1.36297963D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01906534 RMS(Int)= 0.00023465 Iteration 2 RMS(Cart)= 0.00036237 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002241 Iteration 1 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000396 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28059 -0.00050 0.00000 -0.00112 -0.00112 2.27947 R2 2.59558 0.00073 0.00000 0.00305 0.00305 2.59864 R3 2.85283 0.00036 0.00000 -0.00011 -0.00011 2.85273 R4 2.72560 0.00005 0.00000 -0.00082 -0.00082 2.72478 R5 2.87443 -0.00004 0.00000 -0.00011 -0.00011 2.87432 R6 2.07785 0.00008 0.00000 0.00039 0.00039 2.07823 R7 2.07193 0.00017 0.00000 0.00061 0.00061 2.07254 R8 2.89524 -0.00000 0.00000 0.00014 0.00014 2.89538 R9 2.07047 -0.00001 0.00000 -0.00004 -0.00004 2.07043 R10 2.07254 -0.00001 0.00000 -0.00002 -0.00002 2.07252 R11 2.07232 -0.00001 0.00000 0.00001 0.00001 2.07232 R12 2.89968 0.00002 0.00000 -0.00013 -0.00013 2.89955 R13 2.07736 -0.00000 0.00000 -0.00000 -0.00000 2.07735 R14 2.07673 -0.00000 0.00000 -0.00002 -0.00002 2.07671 R15 2.07419 -0.00003 0.00000 -0.00008 -0.00008 2.07411 R16 2.07497 -0.00002 0.00000 -0.00007 -0.00007 2.07490 R17 2.06154 0.00002 0.00000 0.00010 0.00010 2.06165 R18 2.06988 -0.00008 0.00000 0.00013 0.00013 2.07001 R19 2.07164 0.00012 0.00000 -0.00003 -0.00003 2.07161 A1 2.14801 -0.00183 0.00000 -0.00421 -0.00433 2.14368 A2 2.18040 0.00149 0.00000 0.00401 0.00391 2.18431 A3 1.94595 0.00104 0.00000 0.00361 0.00350 1.94945 A4 2.03381 0.00021 0.00000 -0.00215 -0.00215 2.03165 A5 1.89216 0.00001 0.00000 -0.00071 -0.00071 1.89146 A6 1.89550 0.00014 0.00000 0.00262 0.00262 1.89812 A7 1.90811 0.00000 0.00000 0.00021 0.00021 1.90831 A8 1.93430 -0.00009 0.00000 -0.00035 -0.00035 1.93395 A9 1.94046 -0.00008 0.00000 -0.00098 -0.00098 1.93948 A10 1.89272 0.00003 0.00000 -0.00069 -0.00069 1.89204 A11 1.94203 -0.00000 0.00000 -0.00012 -0.00012 1.94192 A12 1.94034 -0.00000 0.00000 -0.00000 -0.00000 1.94033 A13 1.93991 -0.00000 0.00000 0.00011 0.00011 1.94002 A14 1.88055 0.00000 0.00000 -0.00002 -0.00002 1.88054 A15 1.88048 0.00000 0.00000 0.00002 0.00002 1.88050 A16 1.87767 0.00000 0.00000 0.00001 0.00001 1.87768 A17 1.96820 -0.00001 0.00000 -0.00018 -0.00018 1.96802 A18 1.90927 -0.00000 0.00000 0.00011 0.00011 1.90938 A19 1.90989 -0.00000 0.00000 -0.00007 -0.00007 1.90983 A20 1.91055 0.00000 0.00000 0.00005 0.00005 1.91060 A21 1.90971 0.00000 0.00000 0.00002 0.00002 1.90973 A22 1.85264 0.00000 0.00000 0.00009 0.00009 1.85273 A23 1.96300 0.00006 0.00000 0.00016 0.00016 1.96316 A24 1.89508 -0.00004 0.00000 -0.00047 -0.00047 1.89461 A25 1.89947 -0.00005 0.00000 -0.00033 -0.00033 1.89914 A26 1.92161 0.00000 0.00000 0.00027 0.00027 1.92189 A27 1.91966 0.00001 0.00000 0.00019 0.00019 1.91986 A28 1.86202 0.00002 0.00000 0.00016 0.00016 1.86218 A29 1.92515 0.00011 0.00000 0.00126 0.00126 1.92640 A30 1.91229 -0.00040 0.00000 -0.00131 -0.00131 1.91098 A31 1.91829 0.00041 0.00000 0.00056 0.00056 1.91885 A32 1.92281 0.00011 0.00000 -0.00045 -0.00045 1.92236 A33 1.91843 -0.00020 0.00000 0.00036 0.00036 1.91878 A34 1.86602 -0.00003 0.00000 -0.00047 -0.00047 1.86554 D1 1.13097 -0.01108 0.00000 0.00000 0.00000 1.13097 D2 -2.14674 -0.00553 0.00000 0.02654 0.02645 -2.12028 D3 -0.00146 0.00268 0.00000 0.00053 0.00056 -0.00090 D4 2.11813 0.00262 0.00000 -0.00008 -0.00005 2.11808 D5 -2.11949 0.00259 0.00000 -0.00110 -0.00107 -2.12056 D6 -3.00391 -0.00268 0.00000 -0.02583 -0.02586 -3.02977 D7 -0.88433 -0.00274 0.00000 -0.02643 -0.02646 -0.91079 D8 1.16125 -0.00277 0.00000 -0.02746 -0.02749 1.13376 D9 -2.91705 -0.00001 0.00000 -0.02775 -0.02775 -2.94480 D10 1.26310 0.00001 0.00000 -0.02845 -0.02845 1.23465 D11 -0.79906 -0.00010 0.00000 -0.02925 -0.02925 -0.82832 D12 -3.11119 -0.00005 0.00000 -0.00302 -0.00302 -3.11421 D13 1.04095 -0.00007 0.00000 -0.00314 -0.00314 1.03781 D14 -0.97954 -0.00004 0.00000 -0.00290 -0.00290 -0.98243 D15 -1.03243 0.00007 0.00000 -0.00046 -0.00046 -1.03290 D16 3.11971 0.00005 0.00000 -0.00059 -0.00059 3.11912 D17 1.09922 0.00008 0.00000 -0.00034 -0.00034 1.09888 D18 1.07406 -0.00001 0.00000 -0.00222 -0.00222 1.07183 D19 -1.05699 -0.00003 0.00000 -0.00235 -0.00235 -1.05934 D20 -3.07748 -0.00000 0.00000 -0.00210 -0.00210 -3.07958 D21 -3.14094 -0.00000 0.00000 0.00008 0.00008 -3.14086 D22 -1.01046 0.00000 0.00000 0.00010 0.00010 -1.01037 D23 1.01240 -0.00000 0.00000 0.00023 0.00023 1.01263 D24 -1.04473 -0.00000 0.00000 -0.00002 -0.00002 -1.04475 D25 1.08575 0.00000 0.00000 -0.00000 -0.00000 1.08575 D26 3.10861 -0.00000 0.00000 0.00013 0.00013 3.10874 D27 1.04642 -0.00000 0.00000 0.00006 0.00006 1.04648 D28 -3.10630 0.00000 0.00000 0.00008 0.00008 -3.10622 D29 -1.08343 -0.00000 0.00000 0.00021 0.00021 -1.08322 D30 -3.14021 -0.00001 0.00000 -0.00023 -0.00023 -3.14044 D31 -1.02427 -0.00001 0.00000 -0.00052 -0.00052 -1.02479 D32 1.02279 0.00002 0.00000 -0.00005 -0.00005 1.02274 D33 1.01322 -0.00000 0.00000 -0.00028 -0.00028 1.01294 D34 3.12917 -0.00001 0.00000 -0.00058 -0.00058 3.12859 D35 -1.10696 0.00002 0.00000 -0.00011 -0.00011 -1.10706 D36 -1.01026 -0.00001 0.00000 -0.00042 -0.00042 -1.01068 D37 1.10568 -0.00001 0.00000 -0.00072 -0.00072 1.10497 D38 -3.13044 0.00001 0.00000 -0.00025 -0.00025 -3.13069 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.084770 0.001800 NO RMS Displacement 0.019108 0.001200 NO Predicted change in Energy=-4.801393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.029882 -1.344200 0.434428 2 6 0 0.109014 -0.548166 1.330004 3 8 0 1.268515 -0.444486 2.061999 4 6 0 2.443564 -0.015924 1.344614 5 6 0 6.186727 0.014760 2.470565 6 6 0 4.961017 0.231101 1.577048 7 6 0 3.655807 -0.232064 2.237511 8 6 0 -0.982747 0.333699 1.886116 9 1 0 -1.922090 0.151472 1.362038 10 1 0 -1.103325 0.135037 2.956580 11 1 0 -0.698283 1.387835 1.787914 12 1 0 2.332511 1.047529 1.087335 13 1 0 2.530578 -0.590037 0.414205 14 1 0 3.718086 -1.298449 2.489717 15 1 0 3.500819 0.306803 3.181533 16 1 0 4.882170 1.296276 1.317007 17 1 0 5.100974 -0.305669 0.628376 18 1 0 7.103701 0.354053 1.976169 19 1 0 6.091713 0.566359 3.413713 20 1 0 6.313516 -1.045930 2.718461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206241 0.000000 3 O 2.268107 1.375140 0.000000 4 C 2.951388 2.394497 1.441889 0.000000 5 C 6.681232 6.209377 4.956475 3.908962 0.000000 6 C 5.356886 4.920388 3.784992 2.540201 1.532169 7 C 4.251148 3.674674 2.403141 1.521024 2.553585 8 C 2.414683 1.509599 2.388449 3.486412 7.200324 9 H 2.584172 2.148466 3.320403 4.368897 8.185380 10 H 3.114751 2.140627 2.600336 3.898928 7.307225 11 H 3.121330 2.146977 2.702003 3.469619 7.053703 12 H 3.424552 2.747557 2.075612 1.099753 4.223142 13 H 2.669293 2.589288 2.080676 1.096740 4.238140 14 H 4.274759 3.864357 2.629180 2.140219 2.796261 15 H 4.768463 3.957710 2.607867 2.143878 2.793720 16 H 5.646177 5.117143 4.079677 2.769374 2.162140 17 H 5.238497 5.046856 4.094177 2.767450 2.162221 18 H 7.493266 7.082173 5.890197 4.717269 1.095622 19 H 7.071089 6.432472 5.110007 4.234290 1.096730 20 H 6.748664 6.377415 5.122959 4.233780 1.096627 6 7 8 9 10 6 C 0.000000 7 C 1.534376 0.000000 8 C 5.952679 4.686123 0.000000 9 H 6.886925 5.659195 1.090977 0.000000 10 H 6.220015 4.827127 1.095400 1.792544 0.000000 11 H 5.780154 4.667367 1.096251 1.790996 1.760495 12 H 2.795607 2.170571 3.484041 4.356605 4.016427 13 H 2.816648 2.172264 3.919600 4.612427 4.493846 14 H 2.171950 1.097571 5.012591 5.931738 5.051617 15 H 2.170780 1.097987 4.667033 5.722118 4.612835 16 H 1.099289 2.164975 5.970569 6.900041 6.313701 17 H 1.098949 2.164081 6.245188 7.076064 6.641392 18 H 2.183005 3.507108 8.086976 9.048929 8.268280 19 H 2.182707 2.820384 7.241248 8.282665 7.222435 20 H 2.182403 2.820834 7.472056 8.432014 7.514047 11 12 13 14 15 11 H 0.000000 12 H 3.129270 0.000000 13 H 4.027977 1.781561 0.000000 14 H 5.216604 3.064328 2.493947 0.000000 15 H 4.554477 2.509838 3.066561 1.761433 0.000000 16 H 5.601035 2.572039 3.146937 3.076189 2.522627 17 H 6.151738 3.115474 2.594932 2.522416 3.074774 18 H 7.872427 4.902570 4.923870 3.802221 3.799460 19 H 7.030085 4.446927 4.797498 3.156799 2.614194 20 H 7.480271 4.784511 4.452870 2.617699 3.155248 16 17 18 19 20 16 H 0.000000 17 H 1.757361 0.000000 18 H 2.501496 2.502538 0.000000 19 H 2.528230 3.082223 1.770799 0.000000 20 H 3.082004 2.527192 1.770690 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6770505 0.6949833 0.6635243 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0783959181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003192 0.004397 -0.000123 Rot= 0.999998 -0.002037 -0.000074 -0.000313 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.318978639 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003095648 0.005603047 -0.005611971 2 6 -0.003872864 -0.011307264 0.007653060 3 8 -0.000700194 0.011987852 -0.000709122 4 6 0.001380213 -0.006405821 -0.001328003 5 6 -0.000011545 0.000018010 -0.000025283 6 6 0.000034797 -0.000032083 0.000029154 7 6 -0.000004588 0.000018839 -0.000002004 8 6 0.000020557 0.000033876 0.000041903 9 1 0.000034450 -0.000006077 -0.000006235 10 1 -0.000008808 0.000007475 -0.000002373 11 1 0.000001693 0.000021341 0.000000711 12 1 0.000018877 0.000027415 -0.000015775 13 1 -0.000007827 0.000022228 -0.000030999 14 1 0.000007628 0.000002775 0.000011056 15 1 -0.000005916 -0.000002362 0.000005187 16 1 0.000015803 -0.000005097 0.000006467 17 1 0.000003889 0.000005410 -0.000005111 18 1 0.000014165 -0.000000895 0.000000192 19 1 -0.000002230 -0.000000683 -0.000000809 20 1 -0.000013750 0.000012015 -0.000010044 ------------------------------------------------------------------- Cartesian Forces: Max 0.011987852 RMS 0.002778827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010098611 RMS 0.001343394 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.83D-05 DEPred=-4.80D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 5.5848D-01 2.2009D-01 Trust test= 1.01D+00 RLast= 7.34D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00144 0.00235 0.00238 0.00265 Eigenvalues --- 0.03405 0.03479 0.03728 0.04185 0.04732 Eigenvalues --- 0.05362 0.05395 0.05449 0.06235 0.06330 Eigenvalues --- 0.06739 0.08261 0.08567 0.11176 0.11877 Eigenvalues --- 0.12487 0.13217 0.14059 0.15639 0.15768 Eigenvalues --- 0.16036 0.16160 0.16309 0.18738 0.20235 Eigenvalues --- 0.21632 0.22013 0.24123 0.26012 0.28103 Eigenvalues --- 0.29467 0.31520 0.33047 0.34003 0.34317 Eigenvalues --- 0.34620 0.34663 0.34794 0.34814 0.34820 Eigenvalues --- 0.34830 0.34849 0.34949 0.35032 0.35141 Eigenvalues --- 0.37600 0.44721 0.895251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.81480698D-07 EMin= 1.36285652D-03 Quartic linear search produced a step of 0.02297. Iteration 1 RMS(Cart)= 0.00460038 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27947 0.00011 -0.00003 0.00014 0.00012 2.27958 R2 2.59864 -0.00006 0.00007 -0.00013 -0.00006 2.59858 R3 2.85273 0.00001 -0.00000 -0.00006 -0.00007 2.85266 R4 2.72478 -0.00004 -0.00002 -0.00024 -0.00026 2.72452 R5 2.87432 0.00003 -0.00000 0.00015 0.00015 2.87447 R6 2.07823 0.00003 0.00001 0.00010 0.00011 2.07834 R7 2.07254 0.00001 0.00001 0.00002 0.00003 2.07257 R8 2.89538 -0.00004 0.00000 -0.00012 -0.00012 2.89526 R9 2.07043 0.00001 -0.00000 0.00003 0.00003 2.07046 R10 2.07252 -0.00000 -0.00000 0.00000 0.00000 2.07252 R11 2.07232 -0.00002 0.00000 -0.00004 -0.00004 2.07229 R12 2.89955 0.00004 -0.00000 0.00009 0.00009 2.89964 R13 2.07735 -0.00001 -0.00000 -0.00001 -0.00001 2.07734 R14 2.07671 0.00000 -0.00000 0.00002 0.00002 2.07673 R15 2.07411 0.00000 -0.00000 0.00000 -0.00000 2.07411 R16 2.07490 0.00000 -0.00000 0.00002 0.00002 2.07492 R17 2.06165 -0.00003 0.00000 -0.00006 -0.00006 2.06159 R18 2.07001 -0.00000 0.00000 -0.00002 -0.00002 2.06998 R19 2.07161 0.00002 -0.00000 0.00005 0.00005 2.07167 A1 2.14368 -0.00046 -0.00010 -0.00044 -0.00054 2.14314 A2 2.18431 0.00075 0.00009 0.00052 0.00060 2.18491 A3 1.94945 0.00013 0.00008 -0.00005 0.00002 1.94947 A4 2.03165 0.00005 -0.00005 0.00053 0.00048 2.03213 A5 1.89146 0.00001 -0.00002 0.00038 0.00037 1.89182 A6 1.89812 0.00001 0.00006 -0.00013 -0.00007 1.89805 A7 1.90831 -0.00001 0.00000 0.00002 0.00002 1.90833 A8 1.93395 -0.00002 -0.00001 -0.00025 -0.00026 1.93369 A9 1.93948 0.00002 -0.00002 0.00005 0.00002 1.93950 A10 1.89204 -0.00001 -0.00002 -0.00006 -0.00008 1.89196 A11 1.94192 0.00002 -0.00000 0.00012 0.00012 1.94204 A12 1.94033 -0.00000 -0.00000 0.00001 0.00001 1.94035 A13 1.94002 -0.00002 0.00000 -0.00015 -0.00014 1.93987 A14 1.88054 -0.00000 -0.00000 0.00002 0.00002 1.88055 A15 1.88050 0.00000 0.00000 0.00000 0.00000 1.88050 A16 1.87768 0.00001 0.00000 -0.00001 -0.00001 1.87767 A17 1.96802 0.00002 -0.00000 0.00013 0.00013 1.96814 A18 1.90938 -0.00002 0.00000 -0.00015 -0.00015 1.90923 A19 1.90983 -0.00001 -0.00000 -0.00001 -0.00001 1.90982 A20 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A21 1.90973 -0.00000 0.00000 0.00004 0.00004 1.90976 A22 1.85273 0.00000 0.00000 -0.00005 -0.00005 1.85268 A23 1.96316 0.00002 0.00000 0.00010 0.00010 1.96327 A24 1.89461 0.00000 -0.00001 0.00005 0.00004 1.89465 A25 1.89914 -0.00001 -0.00001 -0.00003 -0.00004 1.89910 A26 1.92189 -0.00001 0.00001 -0.00006 -0.00005 1.92184 A27 1.91986 0.00000 0.00000 0.00001 0.00002 1.91987 A28 1.86218 -0.00000 0.00000 -0.00009 -0.00008 1.86210 A29 1.92640 -0.00004 0.00003 -0.00023 -0.00020 1.92620 A30 1.91098 0.00002 -0.00003 0.00025 0.00022 1.91120 A31 1.91885 0.00001 0.00001 -0.00010 -0.00009 1.91875 A32 1.92236 0.00001 -0.00001 0.00008 0.00007 1.92243 A33 1.91878 0.00001 0.00001 -0.00004 -0.00004 1.91875 A34 1.86554 -0.00001 -0.00001 0.00006 0.00004 1.86559 D1 1.13097 -0.01010 0.00000 0.00000 -0.00000 1.13097 D2 -2.12028 -0.00611 0.00061 0.00025 0.00086 -2.11942 D3 -0.00090 0.00200 0.00001 0.00034 0.00036 -0.00054 D4 2.11808 0.00200 -0.00000 0.00046 0.00046 2.11854 D5 -2.12056 0.00201 -0.00002 0.00061 0.00059 -2.11996 D6 -3.02977 -0.00201 -0.00059 0.00016 -0.00044 -3.03021 D7 -0.91079 -0.00201 -0.00061 0.00027 -0.00034 -0.91113 D8 1.13376 -0.00200 -0.00063 0.00043 -0.00021 1.13356 D9 -2.94480 -0.00001 -0.00064 0.00813 0.00749 -2.93731 D10 1.23465 0.00001 -0.00065 0.00829 0.00763 1.24229 D11 -0.82832 0.00002 -0.00067 0.00843 0.00776 -0.82056 D12 -3.11421 -0.00000 -0.00007 0.00018 0.00011 -3.11410 D13 1.03781 -0.00000 -0.00007 0.00015 0.00008 1.03788 D14 -0.98243 0.00000 -0.00007 0.00024 0.00017 -0.98226 D15 -1.03290 0.00000 -0.00001 0.00011 0.00010 -1.03280 D16 3.11912 0.00001 -0.00001 0.00007 0.00006 3.11918 D17 1.09888 0.00001 -0.00001 0.00017 0.00016 1.09904 D18 1.07183 -0.00002 -0.00005 -0.00011 -0.00016 1.07167 D19 -1.05934 -0.00001 -0.00005 -0.00014 -0.00020 -1.05954 D20 -3.07958 -0.00001 -0.00005 -0.00005 -0.00010 -3.07968 D21 -3.14086 -0.00000 0.00000 -0.00016 -0.00016 -3.14102 D22 -1.01037 0.00000 0.00000 -0.00015 -0.00015 -1.01051 D23 1.01263 -0.00001 0.00001 -0.00030 -0.00029 1.01234 D24 -1.04475 0.00000 -0.00000 -0.00005 -0.00005 -1.04480 D25 1.08575 0.00001 -0.00000 -0.00003 -0.00003 1.08571 D26 3.10874 -0.00000 0.00000 -0.00018 -0.00018 3.10856 D27 1.04648 -0.00000 0.00000 -0.00015 -0.00015 1.04633 D28 -3.10622 0.00000 0.00000 -0.00013 -0.00013 -3.10635 D29 -1.08322 -0.00001 0.00000 -0.00028 -0.00028 -1.08350 D30 -3.14044 -0.00000 -0.00001 0.00044 0.00044 -3.14000 D31 -1.02479 0.00000 -0.00001 0.00054 0.00053 -1.02426 D32 1.02274 -0.00001 -0.00000 0.00041 0.00040 1.02315 D33 1.01294 0.00000 -0.00001 0.00052 0.00052 1.01346 D34 3.12859 0.00001 -0.00001 0.00062 0.00061 3.12920 D35 -1.10706 0.00000 -0.00000 0.00049 0.00049 -1.10658 D36 -1.01068 0.00000 -0.00001 0.00055 0.00054 -1.01014 D37 1.10497 0.00001 -0.00002 0.00065 0.00063 1.10560 D38 -3.13069 -0.00000 -0.00001 0.00051 0.00051 -3.13018 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015412 0.001800 NO RMS Displacement 0.004601 0.001200 NO Predicted change in Energy=-2.226996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.025911 -1.350650 0.440596 2 6 0 0.109600 -0.549978 1.332632 3 8 0 1.268175 -0.440070 2.065127 4 6 0 2.443019 -0.011861 1.347472 5 6 0 6.187825 0.012153 2.468716 6 6 0 4.961211 0.231945 1.577391 7 6 0 3.656182 -0.230907 2.238542 8 6 0 -0.984496 0.332492 1.883073 9 1 0 -1.922733 0.145737 1.358667 10 1 0 -1.106087 0.139113 2.954379 11 1 0 -0.701947 1.386683 1.779758 12 1 0 2.333107 1.052264 1.092249 13 1 0 2.528311 -0.584313 0.415859 14 1 0 3.717614 -1.297783 2.488863 15 1 0 3.502881 0.306446 3.183714 16 1 0 4.883513 1.297789 1.319787 17 1 0 5.099235 -0.302894 0.627336 18 1 0 7.104653 0.351137 1.973802 19 1 0 6.094855 0.561913 3.413143 20 1 0 6.313376 -1.049217 2.714226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206303 0.000000 3 O 2.267800 1.375109 0.000000 4 C 2.951337 2.394709 1.441752 0.000000 5 C 6.676901 6.208985 4.956848 3.909135 0.000000 6 C 5.354278 4.920308 3.785235 2.540393 1.532107 7 C 4.247851 3.674332 2.403414 1.521102 2.553679 8 C 2.415076 1.509565 2.388415 3.486159 7.203318 9 H 2.584562 2.148272 3.320263 4.368609 8.187258 10 H 3.115330 2.140748 2.600643 3.898858 7.311165 11 H 3.121438 2.146902 2.701823 3.468949 7.059246 12 H 3.429812 2.751172 2.075484 1.099810 4.223191 13 H 2.666820 2.586853 2.080584 1.096757 4.238164 14 H 4.267572 3.861845 2.629634 2.140319 2.796119 15 H 4.766869 3.959081 2.608148 2.143925 2.794057 16 H 5.647092 5.119048 4.079994 2.769831 2.161973 17 H 5.234480 5.045290 4.094274 2.767450 2.162166 18 H 7.489442 7.081940 5.890571 4.717509 1.095639 19 H 7.068077 6.433359 5.110573 4.234634 1.096732 20 H 6.741425 6.375334 5.123128 4.233650 1.096607 6 7 8 9 10 6 C 0.000000 7 C 1.534422 0.000000 8 C 5.954409 4.688248 0.000000 9 H 6.887957 5.660418 1.090947 0.000000 10 H 6.222284 4.829963 1.095388 1.792554 0.000000 11 H 5.783228 4.671227 1.096279 1.790973 1.760537 12 H 2.795571 2.170494 3.485680 4.359465 4.016146 13 H 2.816813 2.172363 3.915745 4.607998 4.491801 14 H 2.171954 1.097570 5.013444 5.930818 5.054648 15 H 2.170840 1.097998 4.672141 5.726597 4.617703 16 H 1.099282 2.165032 5.973493 6.903167 6.315832 17 H 1.098957 2.164155 6.244388 7.074189 6.642027 18 H 2.183047 3.507252 8.089680 9.050651 8.271804 19 H 2.182662 2.820528 7.246445 8.287086 7.227918 20 H 2.182229 2.820743 7.473880 8.432019 7.517862 11 12 13 14 15 11 H 0.000000 12 H 3.129865 0.000000 13 H 4.022388 1.781570 0.000000 14 H 5.219359 3.064330 2.494159 0.000000 15 H 4.562738 2.509750 3.066636 1.761386 0.000000 16 H 5.605073 2.572281 3.147439 3.076208 2.522524 17 H 6.151135 3.115135 2.594913 2.522690 3.074851 18 H 7.877374 4.902690 4.923938 3.802139 3.799822 19 H 7.038800 4.447218 4.797685 3.156587 2.614619 20 H 7.484758 4.784306 4.452567 2.617357 3.155491 16 17 18 19 20 16 H 0.000000 17 H 1.757330 0.000000 18 H 2.501470 2.502484 0.000000 19 H 2.528043 3.082186 1.770825 0.000000 20 H 3.081787 2.527103 1.770689 1.769740 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6787505 0.6949707 0.6636182 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0802687877 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000447 -0.007029 0.001782 Rot= 0.999999 0.001008 -0.000043 -0.000025 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318978807 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002965253 0.005664016 -0.005540702 2 6 -0.003681318 -0.011298216 0.007551065 3 8 -0.000735605 0.011966895 -0.000639322 4 6 0.001457372 -0.006333996 -0.001358838 5 6 -0.000002826 -0.000001213 0.000001590 6 6 0.000002012 0.000003213 -0.000001040 7 6 -0.000005246 -0.000000908 0.000001328 8 6 -0.000003971 -0.000000286 0.000004729 9 1 -0.000000007 -0.000000268 -0.000000631 10 1 -0.000004163 -0.000000257 -0.000002405 11 1 0.000004379 -0.000001413 -0.000000518 12 1 0.000002872 0.000002091 -0.000010555 13 1 0.000003669 0.000001028 -0.000003097 14 1 0.000001512 -0.000000361 0.000001102 15 1 -0.000001184 0.000000484 0.000000030 16 1 -0.000000030 0.000000475 -0.000002240 17 1 -0.000002144 -0.000000307 0.000001370 18 1 -0.000001271 -0.000000099 -0.000000822 19 1 -0.000000139 -0.000000276 -0.000001379 20 1 0.000000835 -0.000000600 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.011966895 RMS 0.002762970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010072426 RMS 0.001339754 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.68D-07 DEPred=-2.23D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.34D-02 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00138 0.00173 0.00235 0.00238 0.00275 Eigenvalues --- 0.03409 0.03477 0.03745 0.04181 0.04732 Eigenvalues --- 0.05291 0.05393 0.05439 0.06237 0.06329 Eigenvalues --- 0.06725 0.08262 0.08566 0.11175 0.11855 Eigenvalues --- 0.12489 0.13221 0.14044 0.15641 0.15767 Eigenvalues --- 0.16039 0.16181 0.16305 0.18554 0.20393 Eigenvalues --- 0.21335 0.21876 0.23790 0.25950 0.28092 Eigenvalues --- 0.29449 0.31546 0.32817 0.34003 0.34317 Eigenvalues --- 0.34590 0.34669 0.34795 0.34812 0.34815 Eigenvalues --- 0.34829 0.34844 0.34952 0.35047 0.35138 Eigenvalues --- 0.37263 0.44383 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.21010632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36544 0.63456 Iteration 1 RMS(Cart)= 0.00299568 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27958 0.00000 -0.00007 0.00009 0.00001 2.27960 R2 2.59858 -0.00001 0.00004 -0.00008 -0.00005 2.59853 R3 2.85266 0.00000 0.00004 -0.00004 -0.00000 2.85266 R4 2.72452 -0.00001 0.00016 -0.00022 -0.00005 2.72447 R5 2.87447 -0.00001 -0.00009 0.00007 -0.00003 2.87444 R6 2.07834 0.00000 -0.00007 0.00009 0.00002 2.07836 R7 2.07257 0.00000 -0.00002 0.00004 0.00002 2.07259 R8 2.89526 -0.00000 0.00008 -0.00009 -0.00001 2.89525 R9 2.07046 -0.00000 -0.00002 0.00002 -0.00000 2.07046 R10 2.07252 -0.00000 -0.00000 0.00000 -0.00000 2.07252 R11 2.07229 0.00000 0.00002 -0.00002 0.00000 2.07229 R12 2.89964 -0.00000 -0.00006 0.00006 -0.00000 2.89964 R13 2.07734 0.00000 0.00001 -0.00001 0.00000 2.07734 R14 2.07673 -0.00000 -0.00001 0.00000 -0.00000 2.07672 R15 2.07411 0.00000 0.00000 0.00001 0.00001 2.07411 R16 2.07492 0.00000 -0.00001 0.00001 -0.00000 2.07491 R17 2.06159 0.00000 0.00004 -0.00004 -0.00000 2.06159 R18 2.06998 -0.00000 0.00001 -0.00000 0.00001 2.07000 R19 2.07167 -0.00000 -0.00003 0.00002 -0.00001 2.07165 A1 2.14314 -0.00032 0.00034 -0.00038 -0.00003 2.14311 A2 2.18491 0.00059 -0.00038 0.00039 0.00001 2.18492 A3 1.94947 0.00013 -0.00002 0.00005 0.00003 1.94951 A4 2.03213 0.00001 -0.00030 0.00020 -0.00010 2.03203 A5 1.89182 -0.00002 -0.00023 0.00004 -0.00019 1.89163 A6 1.89805 0.00001 0.00005 0.00015 0.00020 1.89825 A7 1.90833 0.00001 -0.00001 0.00010 0.00009 1.90842 A8 1.93369 0.00000 0.00017 -0.00016 0.00001 1.93370 A9 1.93950 0.00001 -0.00002 0.00010 0.00009 1.93959 A10 1.89196 -0.00001 0.00005 -0.00023 -0.00018 1.89177 A11 1.94204 -0.00000 -0.00008 0.00007 -0.00000 1.94203 A12 1.94035 -0.00000 -0.00001 0.00001 -0.00000 1.94034 A13 1.93987 0.00000 0.00009 -0.00009 0.00000 1.93988 A14 1.88055 0.00000 -0.00001 0.00001 0.00000 1.88056 A15 1.88050 0.00000 -0.00000 0.00000 0.00000 1.88050 A16 1.87767 -0.00000 0.00001 -0.00000 0.00000 1.87767 A17 1.96814 -0.00000 -0.00008 0.00007 -0.00001 1.96813 A18 1.90923 0.00000 0.00009 -0.00009 0.00001 1.90924 A19 1.90982 0.00000 0.00000 -0.00000 0.00000 1.90983 A20 1.91063 0.00000 -0.00002 0.00004 0.00002 1.91065 A21 1.90976 -0.00000 -0.00002 0.00001 -0.00001 1.90975 A22 1.85268 -0.00000 0.00003 -0.00004 -0.00001 1.85267 A23 1.96327 -0.00000 -0.00007 0.00007 0.00000 1.96327 A24 1.89465 0.00000 -0.00003 0.00004 0.00002 1.89466 A25 1.89910 -0.00000 0.00002 -0.00003 -0.00001 1.89910 A26 1.92184 -0.00000 0.00003 -0.00005 -0.00002 1.92182 A27 1.91987 0.00000 -0.00001 0.00003 0.00002 1.91990 A28 1.86210 -0.00000 0.00005 -0.00007 -0.00002 1.86208 A29 1.92620 -0.00000 0.00012 -0.00015 -0.00002 1.92618 A30 1.91120 0.00001 -0.00014 0.00012 -0.00002 1.91118 A31 1.91875 -0.00001 0.00006 -0.00002 0.00004 1.91879 A32 1.92243 -0.00000 -0.00004 -0.00002 -0.00007 1.92237 A33 1.91875 0.00000 0.00002 0.00005 0.00007 1.91882 A34 1.86559 0.00000 -0.00003 0.00003 0.00000 1.86559 D1 1.13097 -0.01007 0.00000 0.00000 -0.00000 1.13097 D2 -2.11942 -0.00614 -0.00055 0.00065 0.00011 -2.11931 D3 -0.00054 0.00198 -0.00023 -0.00077 -0.00100 -0.00154 D4 2.11854 0.00198 -0.00029 -0.00082 -0.00111 2.11743 D5 -2.11996 0.00199 -0.00038 -0.00072 -0.00110 -2.12107 D6 -3.03021 -0.00199 0.00028 -0.00139 -0.00111 -3.03132 D7 -0.91113 -0.00199 0.00021 -0.00144 -0.00123 -0.91235 D8 1.13356 -0.00199 0.00013 -0.00134 -0.00121 1.13234 D9 -2.93731 -0.00001 -0.00475 -0.00024 -0.00499 -2.94230 D10 1.24229 -0.00001 -0.00484 -0.00016 -0.00500 1.23728 D11 -0.82056 -0.00001 -0.00492 -0.00002 -0.00495 -0.82551 D12 -3.11410 -0.00000 -0.00007 -0.00044 -0.00051 -3.11461 D13 1.03788 -0.00000 -0.00005 -0.00046 -0.00050 1.03738 D14 -0.98226 -0.00000 -0.00011 -0.00038 -0.00049 -0.98275 D15 -1.03280 0.00000 -0.00006 -0.00033 -0.00039 -1.03319 D16 3.11918 0.00000 -0.00004 -0.00034 -0.00038 3.11881 D17 1.09904 0.00000 -0.00010 -0.00026 -0.00036 1.09868 D18 1.07167 -0.00000 0.00010 -0.00066 -0.00055 1.07111 D19 -1.05954 -0.00000 0.00013 -0.00067 -0.00054 -1.06008 D20 -3.07968 -0.00000 0.00006 -0.00059 -0.00053 -3.08021 D21 -3.14102 -0.00000 0.00010 -0.00012 -0.00002 -3.14104 D22 -1.01051 0.00000 0.00009 -0.00009 0.00000 -1.01051 D23 1.01234 0.00000 0.00018 -0.00018 0.00000 1.01234 D24 -1.04480 -0.00000 0.00003 -0.00005 -0.00002 -1.04482 D25 1.08571 -0.00000 0.00002 -0.00002 -0.00000 1.08571 D26 3.10856 0.00000 0.00011 -0.00012 -0.00000 3.10856 D27 1.04633 -0.00000 0.00009 -0.00011 -0.00002 1.04631 D28 -3.10635 -0.00000 0.00008 -0.00008 0.00000 -3.10635 D29 -1.08350 0.00000 0.00018 -0.00018 -0.00000 -1.08350 D30 -3.14000 -0.00000 -0.00028 0.00022 -0.00006 -3.14006 D31 -1.02426 0.00000 -0.00034 0.00029 -0.00005 -1.02431 D32 1.02315 0.00000 -0.00026 0.00019 -0.00007 1.02308 D33 1.01346 -0.00000 -0.00033 0.00026 -0.00007 1.01339 D34 3.12920 0.00000 -0.00039 0.00033 -0.00006 3.12914 D35 -1.10658 0.00000 -0.00031 0.00023 -0.00008 -1.10666 D36 -1.01014 -0.00000 -0.00034 0.00027 -0.00007 -1.01021 D37 1.10560 0.00000 -0.00040 0.00034 -0.00006 1.10554 D38 -3.13018 0.00000 -0.00032 0.00024 -0.00008 -3.13026 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011407 0.001800 NO RMS Displacement 0.002996 0.001200 NO Predicted change in Energy=-1.126339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.028172 -1.346927 0.436749 2 6 0 0.109125 -0.549194 1.331151 3 8 0 1.268391 -0.443210 2.063087 4 6 0 2.443202 -0.014466 1.345752 5 6 0 6.187131 0.013790 2.469738 6 6 0 4.961045 0.231420 1.577168 7 6 0 3.655854 -0.231425 2.238002 8 6 0 -0.983274 0.333233 1.885021 9 1 0 -1.921885 0.150213 1.359972 10 1 0 -1.105212 0.135920 2.955576 11 1 0 -0.698747 1.387278 1.785795 12 1 0 2.332496 1.049289 1.089286 13 1 0 2.529751 -0.587682 0.414712 14 1 0 3.717868 -1.297912 2.489851 15 1 0 3.501468 0.307110 3.182323 16 1 0 4.882786 1.296833 1.317955 17 1 0 5.100164 -0.304695 0.627995 18 1 0 7.104092 0.352705 1.975025 19 1 0 6.093054 0.564854 3.413293 20 1 0 6.313246 -1.047135 2.716883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206310 0.000000 3 O 2.267764 1.375085 0.000000 4 C 2.951174 2.394590 1.441725 0.000000 5 C 6.679414 6.209306 4.956634 3.909111 0.000000 6 C 5.355746 4.920468 3.785094 2.540383 1.532100 7 C 4.249812 3.674593 2.403212 1.521087 2.553663 8 C 2.415088 1.509565 2.388423 3.486035 7.201294 9 H 2.584554 2.148257 3.320299 4.368215 8.185740 10 H 3.115018 2.140736 2.601138 3.899408 7.309529 11 H 3.121774 2.146924 2.701334 3.468481 7.054754 12 H 3.426427 2.749004 2.075611 1.099820 4.223282 13 H 2.668316 2.588585 2.080635 1.096769 4.238080 14 H 4.272053 3.863442 2.629179 2.140320 2.796109 15 H 4.767848 3.958293 2.608123 2.143906 2.794029 16 H 5.646547 5.118186 4.080052 2.769810 2.161971 17 H 5.236664 5.046254 4.094040 2.767464 2.162162 18 H 7.491610 7.082200 5.890386 4.717488 1.095638 19 H 7.069945 6.433026 5.110443 4.234591 1.096731 20 H 6.745551 6.376465 5.122767 4.233633 1.096607 6 7 8 9 10 6 C 0.000000 7 C 1.534422 0.000000 8 C 5.953156 4.686677 0.000000 9 H 6.886835 5.659307 1.090946 0.000000 10 H 6.221623 4.828830 1.095395 1.792516 0.000000 11 H 5.780378 4.667680 1.096272 1.791011 1.760539 12 H 2.795748 2.170496 3.484288 4.356761 4.016854 13 H 2.816632 2.172421 3.918065 4.610322 4.493611 14 H 2.171943 1.097574 5.012703 5.931316 5.053204 15 H 2.170856 1.097996 4.668682 5.723491 4.615433 16 H 1.099282 2.165046 5.971662 6.900728 6.315508 17 H 1.098955 2.164145 6.244621 7.074738 6.642173 18 H 2.183037 3.507237 8.087890 9.049175 8.270498 19 H 2.182654 2.820517 7.243182 8.284160 7.225546 20 H 2.182224 2.820717 7.472390 8.431621 7.515990 11 12 13 14 15 11 H 0.000000 12 H 3.128545 0.000000 13 H 4.025361 1.781469 0.000000 14 H 5.216553 3.064342 2.494444 0.000000 15 H 4.556190 2.509608 3.066685 1.761375 0.000000 16 H 5.601835 2.572459 3.147065 3.076212 2.522590 17 H 6.150662 3.115453 2.594724 2.522644 3.074854 18 H 7.873401 4.902845 4.923768 3.802118 3.799809 19 H 7.032332 4.447188 4.797599 3.156605 2.614593 20 H 7.480731 4.784395 4.452631 2.617331 3.155425 16 17 18 19 20 16 H 0.000000 17 H 1.757325 0.000000 18 H 2.501464 2.502477 0.000000 19 H 2.528040 3.082179 1.770825 0.000000 20 H 3.081786 2.527100 1.770690 1.769740 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6769291 0.6950064 0.6635808 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0817693486 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000303 0.004001 -0.001078 Rot= 1.000000 -0.000617 0.000025 0.000000 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318978916 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002958750 0.005678140 -0.005515132 2 6 -0.003685518 -0.011326421 0.007483819 3 8 -0.000727460 0.011978710 -0.000577762 4 6 0.001457807 -0.006329189 -0.001390835 5 6 -0.000000423 -0.000000779 0.000001849 6 6 0.000000367 0.000001174 -0.000002104 7 6 0.000001073 0.000000704 -0.000001202 8 6 -0.000002781 -0.000001738 0.000003588 9 1 -0.000000633 -0.000000521 0.000000279 10 1 -0.000000656 0.000000430 -0.000001304 11 1 0.000002101 -0.000000624 -0.000000831 12 1 0.000000013 0.000001252 0.000001088 13 1 -0.000001308 -0.000000154 0.000000266 14 1 0.000001147 -0.000000267 -0.000000557 15 1 -0.000000833 0.000000519 -0.000000226 16 1 -0.000000813 0.000000114 -0.000000938 17 1 -0.000001713 -0.000000411 0.000000499 18 1 -0.000000517 -0.000000240 -0.000000340 19 1 0.000000333 -0.000000076 -0.000000584 20 1 0.000001066 -0.000000621 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.011978710 RMS 0.002762129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010060265 RMS 0.001338139 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-07 DEPred=-1.13D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 9.18D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00136 0.00182 0.00236 0.00239 0.00275 Eigenvalues --- 0.03408 0.03476 0.03719 0.04180 0.04732 Eigenvalues --- 0.05278 0.05394 0.05440 0.06235 0.06330 Eigenvalues --- 0.06701 0.08265 0.08572 0.11178 0.11828 Eigenvalues --- 0.12488 0.13220 0.14001 0.15639 0.15762 Eigenvalues --- 0.16042 0.16137 0.16259 0.18303 0.20350 Eigenvalues --- 0.21541 0.21839 0.23933 0.25995 0.28093 Eigenvalues --- 0.29468 0.31560 0.32897 0.34005 0.34318 Eigenvalues --- 0.34575 0.34675 0.34795 0.34805 0.34814 Eigenvalues --- 0.34831 0.34846 0.34952 0.35047 0.35158 Eigenvalues --- 0.37712 0.44233 0.891821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.63628658D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99190 0.03330 -0.02520 Iteration 1 RMS(Cart)= 0.00011364 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27960 -0.00000 0.00000 -0.00001 -0.00000 2.27959 R2 2.59853 0.00000 -0.00000 0.00000 -0.00000 2.59853 R3 2.85266 -0.00000 -0.00000 0.00001 0.00000 2.85267 R4 2.72447 -0.00000 -0.00001 -0.00000 -0.00001 2.72446 R5 2.87444 -0.00000 0.00000 -0.00001 -0.00000 2.87444 R6 2.07836 0.00000 0.00000 -0.00000 0.00000 2.07836 R7 2.07259 -0.00000 0.00000 -0.00000 -0.00000 2.07259 R8 2.89525 0.00000 -0.00000 0.00001 0.00001 2.89526 R9 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R10 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 R11 2.07229 0.00000 -0.00000 0.00000 0.00000 2.07229 R12 2.89964 -0.00000 0.00000 -0.00001 -0.00000 2.89963 R13 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 R14 2.07672 -0.00000 0.00000 -0.00000 -0.00000 2.07672 R15 2.07411 0.00000 -0.00000 0.00000 0.00000 2.07412 R16 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R17 2.06159 0.00000 -0.00000 0.00000 0.00000 2.06159 R18 2.07000 -0.00000 -0.00000 -0.00000 -0.00000 2.06999 R19 2.07165 -0.00000 0.00000 -0.00000 -0.00000 2.07165 A1 2.14311 -0.00030 -0.00001 0.00004 0.00002 2.14313 A2 2.18492 0.00059 0.00002 -0.00004 -0.00002 2.18490 A3 1.94951 0.00012 0.00000 -0.00000 -0.00000 1.94950 A4 2.03203 0.00000 0.00001 0.00001 0.00002 2.03205 A5 1.89163 0.00000 0.00001 -0.00000 0.00001 1.89164 A6 1.89825 -0.00000 -0.00000 -0.00001 -0.00001 1.89824 A7 1.90842 -0.00000 -0.00000 -0.00000 -0.00000 1.90842 A8 1.93370 -0.00000 -0.00001 -0.00000 -0.00001 1.93369 A9 1.93959 0.00000 -0.00000 0.00001 0.00001 1.93960 A10 1.89177 0.00000 -0.00000 0.00001 0.00001 1.89178 A11 1.94203 -0.00000 0.00000 -0.00001 -0.00000 1.94203 A12 1.94034 0.00000 0.00000 -0.00000 -0.00000 1.94034 A13 1.93988 0.00000 -0.00000 0.00001 0.00001 1.93989 A14 1.88056 0.00000 0.00000 -0.00000 -0.00000 1.88055 A15 1.88050 -0.00000 0.00000 -0.00000 -0.00000 1.88050 A16 1.87767 -0.00000 -0.00000 -0.00000 -0.00000 1.87767 A17 1.96813 -0.00000 0.00000 -0.00001 -0.00001 1.96812 A18 1.90924 0.00000 -0.00000 0.00001 0.00001 1.90925 A19 1.90983 0.00000 -0.00000 0.00001 0.00001 1.90984 A20 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A21 1.90975 -0.00000 0.00000 -0.00001 -0.00001 1.90974 A22 1.85267 -0.00000 -0.00000 0.00000 0.00000 1.85268 A23 1.96327 0.00000 0.00000 0.00000 0.00001 1.96328 A24 1.89466 0.00000 0.00000 0.00001 0.00001 1.89467 A25 1.89910 -0.00000 -0.00000 -0.00001 -0.00001 1.89908 A26 1.92182 -0.00000 -0.00000 -0.00001 -0.00001 1.92181 A27 1.91990 0.00000 0.00000 0.00000 0.00000 1.91990 A28 1.86208 0.00000 -0.00000 0.00001 0.00001 1.86208 A29 1.92618 0.00000 -0.00000 0.00000 -0.00000 1.92618 A30 1.91118 0.00000 0.00001 0.00000 0.00001 1.91118 A31 1.91879 -0.00000 -0.00000 -0.00001 -0.00001 1.91878 A32 1.92237 -0.00000 0.00000 -0.00001 -0.00000 1.92236 A33 1.91882 0.00000 -0.00000 0.00001 0.00001 1.91883 A34 1.86559 0.00000 0.00000 0.00000 0.00001 1.86560 D1 1.13097 -0.01006 0.00000 0.00000 0.00000 1.13097 D2 -2.11931 -0.00614 0.00002 -0.00006 -0.00004 -2.11935 D3 -0.00154 0.00198 0.00002 -0.00009 -0.00007 -0.00161 D4 2.11743 0.00198 0.00002 -0.00009 -0.00008 2.11735 D5 -2.12107 0.00198 0.00002 -0.00009 -0.00007 -2.12114 D6 -3.03132 -0.00198 -0.00000 -0.00004 -0.00004 -3.03136 D7 -0.91235 -0.00198 0.00000 -0.00004 -0.00004 -0.91239 D8 1.13234 -0.00198 0.00000 -0.00005 -0.00004 1.13230 D9 -2.94230 -0.00000 0.00023 0.00001 0.00024 -2.94206 D10 1.23728 0.00000 0.00023 0.00003 0.00026 1.23754 D11 -0.82551 0.00000 0.00024 0.00002 0.00026 -0.82525 D12 -3.11461 0.00000 0.00001 0.00004 0.00005 -3.11456 D13 1.03738 0.00000 0.00001 0.00004 0.00005 1.03743 D14 -0.98275 0.00000 0.00001 0.00004 0.00005 -0.98270 D15 -1.03319 -0.00000 0.00001 0.00002 0.00003 -1.03316 D16 3.11881 -0.00000 0.00000 0.00003 0.00003 3.11884 D17 1.09868 -0.00000 0.00001 0.00002 0.00003 1.09870 D18 1.07111 -0.00000 0.00000 0.00004 0.00004 1.07115 D19 -1.06008 0.00000 -0.00000 0.00004 0.00004 -1.06004 D20 -3.08021 0.00000 0.00000 0.00004 0.00004 -3.08017 D21 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D22 -1.01051 -0.00000 -0.00000 0.00000 -0.00000 -1.01051 D23 1.01234 0.00000 -0.00001 0.00002 0.00001 1.01235 D24 -1.04482 -0.00000 -0.00000 -0.00001 -0.00001 -1.04483 D25 1.08571 -0.00000 -0.00000 -0.00000 -0.00001 1.08571 D26 3.10856 0.00000 -0.00000 0.00001 0.00001 3.10857 D27 1.04631 -0.00000 -0.00000 0.00000 -0.00000 1.04630 D28 -3.10635 -0.00000 -0.00000 0.00000 -0.00000 -3.10635 D29 -1.08350 0.00000 -0.00001 0.00002 0.00001 -1.08349 D30 -3.14006 -0.00000 0.00001 -0.00006 -0.00004 -3.14010 D31 -1.02431 0.00000 0.00001 -0.00005 -0.00004 -1.02435 D32 1.02308 0.00000 0.00001 -0.00004 -0.00003 1.02304 D33 1.01339 -0.00000 0.00001 -0.00007 -0.00005 1.01334 D34 3.12914 -0.00000 0.00002 -0.00006 -0.00004 3.12909 D35 -1.10666 -0.00000 0.00001 -0.00005 -0.00004 -1.10670 D36 -1.01021 -0.00000 0.00001 -0.00006 -0.00005 -1.01026 D37 1.10554 0.00000 0.00002 -0.00006 -0.00004 1.10550 D38 -3.13026 0.00000 0.00001 -0.00005 -0.00004 -3.13030 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-6.034121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2063 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3751 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4417 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0998 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0968 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.791 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1867 -DE/DX = 0.0006 ! ! A3 A(3,2,8) 111.6985 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.4267 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3824 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.7617 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3446 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.7928 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.1304 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.3905 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2702 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1735 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1467 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7479 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7448 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5826 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7656 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3911 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.425 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.472 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4207 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1504 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4871 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5563 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.8103 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1122 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0019 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6891 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.3622 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.5024 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.9387 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1434 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9401 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8904 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.7999 -DE/DX = -0.0101 ! ! D2 D(8,2,3,4) -121.4278 -DE/DX = -0.0061 ! ! D3 D(1,2,8,9) -0.0884 -DE/DX = 0.002 ! ! D4 D(1,2,8,10) 121.3196 -DE/DX = 0.002 ! ! D5 D(1,2,8,11) -121.5281 -DE/DX = 0.002 ! ! D6 D(3,2,8,9) -173.6818 -DE/DX = -0.002 ! ! D7 D(3,2,8,10) -52.2738 -DE/DX = -0.002 ! ! D8 D(3,2,8,11) 64.8784 -DE/DX = -0.002 ! ! D9 D(2,3,4,7) -168.5814 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 70.8911 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -47.2981 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.4541 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.4375 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.3073 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.1972 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.6944 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.9495 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.3702 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.7382 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.4831 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9683 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.898 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 58.0026 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8637 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.2067 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.1073 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.949 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9806 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.08 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9122 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6889 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6179 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.063 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2863 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4069 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8807 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3426 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01410009 RMS(Int)= 0.00405362 Iteration 2 RMS(Cart)= 0.00015930 RMS(Int)= 0.00405197 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00405197 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405197 Iteration 1 RMS(Cart)= 0.00533383 RMS(Int)= 0.00153128 Iteration 2 RMS(Cart)= 0.00201597 RMS(Int)= 0.00170158 Iteration 3 RMS(Cart)= 0.00076125 RMS(Int)= 0.00184125 Iteration 4 RMS(Cart)= 0.00028737 RMS(Int)= 0.00190207 Iteration 5 RMS(Cart)= 0.00010846 RMS(Int)= 0.00192605 Iteration 6 RMS(Cart)= 0.00004094 RMS(Int)= 0.00193523 Iteration 7 RMS(Cart)= 0.00001545 RMS(Int)= 0.00193872 Iteration 8 RMS(Cart)= 0.00000583 RMS(Int)= 0.00194004 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00194053 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00194072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.051922 -1.390476 0.470095 2 6 0 0.108242 -0.564207 1.334359 3 8 0 1.268596 -0.462480 2.065173 4 6 0 2.439291 -0.016440 1.351658 5 6 0 6.185665 0.015921 2.467345 6 6 0 4.956273 0.240055 1.580945 7 6 0 3.655264 -0.240020 2.237732 8 6 0 -0.970621 0.343968 1.873000 9 1 0 -1.915016 0.157480 1.359661 10 1 0 -1.086631 0.175778 2.949196 11 1 0 -0.675723 1.391996 1.744359 12 1 0 2.322066 1.050431 1.111510 13 1 0 2.526784 -0.575093 0.411885 14 1 0 3.723838 -1.309827 2.473319 15 1 0 3.500122 0.283350 3.190428 16 1 0 4.871436 1.308797 1.337970 17 1 0 5.096130 -0.280945 0.623491 18 1 0 7.099545 0.367393 1.975691 19 1 0 6.090740 0.552203 3.419305 20 1 0 6.318302 -1.047882 2.698212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206368 0.000000 3 O 2.269189 1.375085 0.000000 4 C 2.978468 2.394605 1.441728 0.000000 5 C 6.698840 6.209289 4.956630 3.909108 0.000000 6 C 5.382809 4.920472 3.785101 2.540386 1.532105 7 C 4.265128 3.674581 2.403217 1.521087 2.553655 8 C 2.412560 1.509590 2.387756 3.468312 7.188413 9 H 2.580429 2.148266 3.319259 4.357786 8.177288 10 H 3.109617 2.140794 2.595374 3.875720 7.289995 11 H 3.123304 2.146959 2.705989 3.441107 7.035264 12 H 3.464861 2.749133 2.075613 1.099831 4.223257 13 H 2.705173 2.588517 2.080643 1.096777 4.238116 14 H 4.275017 3.863381 2.629219 2.140335 2.796111 15 H 4.776916 3.958307 2.608097 2.143902 2.794013 16 H 5.681438 5.118220 4.080037 2.769797 2.161993 17 H 5.268495 5.046246 4.094071 2.767487 2.162177 18 H 7.516675 7.082196 5.890387 4.717490 1.095642 19 H 7.085487 6.433012 5.110413 4.234571 1.096739 20 H 6.757339 6.376431 5.122789 4.233652 1.096617 6 7 8 9 10 6 C 0.000000 7 C 1.534427 0.000000 8 C 5.934995 4.676845 0.000000 9 H 6.875347 5.653056 1.090953 0.000000 10 H 6.196203 4.812966 1.095420 1.792534 0.000000 11 H 5.750917 4.654497 1.096301 1.791053 1.760586 12 H 2.795733 2.170497 3.452643 4.337258 3.970053 13 H 2.816662 2.172431 3.900175 4.600492 4.478674 14 H 2.171949 1.097584 5.013318 5.932107 5.057083 15 H 2.170872 1.098005 4.661205 5.717628 4.594352 16 H 1.099292 2.165060 5.945316 6.883454 6.275217 17 H 1.098963 2.164150 6.225533 7.063309 6.621483 18 H 2.183038 3.507233 8.070853 9.038023 8.246084 19 H 2.182663 2.820509 7.231682 8.275872 7.202593 20 H 2.182245 2.820718 7.466365 8.428057 7.509552 11 12 13 14 15 11 H 0.000000 12 H 3.082840 0.000000 13 H 3.987603 1.781492 0.000000 14 H 5.214150 3.064361 2.494450 0.000000 15 H 4.556083 2.509608 3.066694 1.761394 0.000000 16 H 5.562648 2.572417 3.147073 3.076230 2.522627 17 H 6.113049 3.115471 2.594772 2.522627 3.074872 18 H 7.845898 4.902821 4.923811 3.802118 3.799802 19 H 7.021090 4.447139 4.797619 3.156623 2.614568 20 H 7.468549 4.784396 4.452688 2.617334 3.155407 16 17 18 19 20 16 H 0.000000 17 H 1.757341 0.000000 18 H 2.501479 2.502490 0.000000 19 H 2.528061 3.082200 1.770837 0.000000 20 H 3.081821 2.527126 1.770701 1.769754 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6579014 0.6942474 0.6636826 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0108754434 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007384 -0.049149 0.006388 Rot= 0.999986 0.005215 -0.000387 -0.000252 Ang= 0.60 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317949420 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004290348 0.006074936 -0.005894514 2 6 -0.006464650 -0.012671184 0.009570011 3 8 0.000682614 0.011290677 -0.001526138 4 6 0.001187192 -0.005799758 -0.001032143 5 6 0.000004830 -0.000008345 0.000004624 6 6 0.000006232 0.000019163 -0.000002150 7 6 0.000093442 -0.000028462 -0.000057213 8 6 0.000079048 0.000944520 -0.000769847 9 1 -0.000014591 0.000141764 -0.000056665 10 1 0.000162403 -0.000141105 -0.000096720 11 1 -0.000187018 0.000189417 0.000119156 12 1 0.000146439 0.000076840 -0.000102632 13 1 0.000085785 -0.000117714 -0.000101742 14 1 -0.000032610 0.000023505 -0.000017340 15 1 -0.000042243 0.000008655 -0.000032900 16 1 0.000004264 -0.000004581 0.000002350 17 1 0.000006374 -0.000003135 0.000002691 18 1 -0.000005652 -0.000001395 0.000001559 19 1 0.000000127 -0.000002603 -0.000008066 20 1 -0.000002333 0.000008804 -0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.012671184 RMS 0.003033487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010311735 RMS 0.001400507 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00136 0.00182 0.00236 0.00239 0.00275 Eigenvalues --- 0.03408 0.03476 0.03719 0.04180 0.04732 Eigenvalues --- 0.05278 0.05394 0.05440 0.06235 0.06330 Eigenvalues --- 0.06701 0.08265 0.08572 0.11177 0.11828 Eigenvalues --- 0.12488 0.13220 0.13999 0.15639 0.15762 Eigenvalues --- 0.16042 0.16138 0.16259 0.18303 0.20347 Eigenvalues --- 0.21521 0.21839 0.23928 0.25993 0.28093 Eigenvalues --- 0.29468 0.31559 0.32885 0.34005 0.34318 Eigenvalues --- 0.34575 0.34674 0.34795 0.34805 0.34814 Eigenvalues --- 0.34831 0.34846 0.34952 0.35047 0.35157 Eigenvalues --- 0.37699 0.44236 0.891821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.01029059D-04 EMin= 1.36360078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01921768 RMS(Int)= 0.00024370 Iteration 2 RMS(Cart)= 0.00036277 RMS(Int)= 0.00002458 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002458 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27971 -0.00051 0.00000 -0.00100 -0.00100 2.27870 R2 2.59853 0.00068 0.00000 0.00265 0.00265 2.60118 R3 2.85271 0.00037 0.00000 0.00003 0.00003 2.85275 R4 2.72447 0.00004 0.00000 -0.00139 -0.00139 2.72308 R5 2.87444 -0.00004 0.00000 -0.00003 -0.00003 2.87441 R6 2.07838 0.00008 0.00000 0.00062 0.00062 2.07900 R7 2.07261 0.00015 0.00000 0.00066 0.00066 2.07327 R8 2.89526 -0.00000 0.00000 0.00007 0.00007 2.89533 R9 2.07046 -0.00001 0.00000 -0.00003 -0.00003 2.07044 R10 2.07254 -0.00001 0.00000 -0.00004 -0.00004 2.07249 R11 2.07231 -0.00001 0.00000 -0.00000 -0.00000 2.07230 R12 2.89965 0.00001 0.00000 -0.00010 -0.00010 2.89955 R13 2.07736 -0.00001 0.00000 -0.00000 -0.00000 2.07736 R14 2.07674 -0.00000 0.00000 -0.00005 -0.00005 2.07669 R15 2.07413 -0.00003 0.00000 -0.00007 -0.00007 2.07407 R16 2.07493 -0.00002 0.00000 -0.00005 -0.00005 2.07488 R17 2.06160 0.00002 0.00000 0.00004 0.00004 2.06164 R18 2.07004 -0.00009 0.00000 0.00006 0.00006 2.07010 R19 2.07171 0.00012 0.00000 0.00001 0.00001 2.07172 A1 2.14535 -0.00178 0.00000 -0.00414 -0.00427 2.14108 A2 2.18071 0.00141 0.00000 0.00379 0.00367 2.18438 A3 1.94865 0.00102 0.00000 0.00388 0.00376 1.95241 A4 2.03205 0.00024 0.00000 -0.00125 -0.00125 2.03080 A5 1.89163 -0.00000 0.00000 -0.00067 -0.00067 1.89096 A6 1.89824 0.00014 0.00000 0.00285 0.00285 1.90109 A7 1.90842 0.00000 0.00000 0.00039 0.00039 1.90881 A8 1.93369 -0.00008 0.00000 -0.00081 -0.00081 1.93288 A9 1.93960 -0.00007 0.00000 -0.00053 -0.00053 1.93906 A10 1.89178 0.00002 0.00000 -0.00111 -0.00111 1.89067 A11 1.94202 -0.00000 0.00000 -0.00005 -0.00005 1.94197 A12 1.94034 -0.00000 0.00000 -0.00001 -0.00001 1.94033 A13 1.93989 -0.00000 0.00000 0.00010 0.00010 1.93999 A14 1.88056 0.00000 0.00000 -0.00002 -0.00002 1.88054 A15 1.88050 0.00000 0.00000 -0.00001 -0.00001 1.88049 A16 1.87767 0.00000 0.00000 -0.00001 -0.00001 1.87766 A17 1.96811 -0.00001 0.00000 -0.00026 -0.00026 1.96785 A18 1.90925 0.00000 0.00000 0.00013 0.00013 1.90938 A19 1.90983 -0.00000 0.00000 0.00009 0.00009 1.90992 A20 1.91065 0.00000 0.00000 0.00017 0.00017 1.91082 A21 1.90974 0.00000 0.00000 -0.00016 -0.00016 1.90958 A22 1.85268 0.00000 0.00000 0.00006 0.00006 1.85273 A23 1.96327 0.00006 0.00000 0.00042 0.00042 1.96369 A24 1.89467 -0.00003 0.00000 -0.00025 -0.00025 1.89443 A25 1.89908 -0.00005 0.00000 -0.00063 -0.00063 1.89845 A26 1.92181 0.00000 0.00000 0.00001 0.00001 1.92182 A27 1.91990 0.00001 0.00000 0.00033 0.00033 1.92023 A28 1.86208 0.00002 0.00000 0.00009 0.00009 1.86217 A29 1.92616 0.00010 0.00000 0.00082 0.00082 1.92698 A30 1.91120 -0.00041 0.00000 -0.00090 -0.00090 1.91030 A31 1.91878 0.00043 0.00000 0.00037 0.00037 1.91915 A32 1.92235 0.00011 0.00000 -0.00056 -0.00056 1.92179 A33 1.91884 -0.00021 0.00000 0.00050 0.00050 1.91933 A34 1.86560 -0.00003 0.00000 -0.00027 -0.00027 1.86532 D1 1.19380 -0.01031 0.00000 0.00000 0.00000 1.19381 D2 -2.08116 -0.00505 0.00000 0.02798 0.02789 -2.05326 D3 -0.01399 0.00255 0.00000 -0.00122 -0.00119 -0.01518 D4 2.10497 0.00249 0.00000 -0.00198 -0.00195 2.10302 D5 -2.13351 0.00246 0.00000 -0.00262 -0.00259 -2.13610 D6 -3.01898 -0.00255 0.00000 -0.02915 -0.02918 -3.04816 D7 -0.90003 -0.00261 0.00000 -0.02991 -0.02994 -0.92997 D8 1.14468 -0.00264 0.00000 -0.03055 -0.03059 1.11409 D9 -2.94206 -0.00002 0.00000 -0.02698 -0.02698 -2.96903 D10 1.23755 0.00000 0.00000 -0.02727 -0.02727 1.21028 D11 -0.82525 -0.00011 0.00000 -0.02781 -0.02781 -0.85306 D12 -3.11456 -0.00005 0.00000 -0.00321 -0.00321 -3.11777 D13 1.03743 -0.00007 0.00000 -0.00332 -0.00332 1.03411 D14 -0.98270 -0.00004 0.00000 -0.00296 -0.00296 -0.98566 D15 -1.03316 0.00007 0.00000 -0.00063 -0.00063 -1.03378 D16 3.11884 0.00005 0.00000 -0.00074 -0.00074 3.11810 D17 1.09870 0.00008 0.00000 -0.00037 -0.00038 1.09833 D18 1.07115 -0.00001 0.00000 -0.00293 -0.00293 1.06822 D19 -1.06004 -0.00003 0.00000 -0.00304 -0.00304 -1.06308 D20 -3.08017 -0.00000 0.00000 -0.00268 -0.00268 -3.08285 D21 -3.14104 -0.00000 0.00000 -0.00027 -0.00027 -3.14132 D22 -1.01051 0.00000 0.00000 -0.00014 -0.00014 -1.01065 D23 1.01235 -0.00000 0.00000 0.00005 0.00005 1.01240 D24 -1.04483 -0.00000 0.00000 -0.00034 -0.00034 -1.04516 D25 1.08571 0.00000 0.00000 -0.00020 -0.00020 1.08550 D26 3.10857 -0.00000 0.00000 -0.00001 -0.00001 3.10855 D27 1.04631 -0.00000 0.00000 -0.00029 -0.00029 1.04601 D28 -3.10635 0.00000 0.00000 -0.00016 -0.00016 -3.10651 D29 -1.08349 -0.00000 0.00000 0.00003 0.00003 -1.08346 D30 -3.14010 -0.00000 0.00000 -0.00054 -0.00054 -3.14065 D31 -1.02435 -0.00001 0.00000 -0.00057 -0.00057 -1.02492 D32 1.02305 0.00002 0.00000 -0.00025 -0.00025 1.02279 D33 1.01334 -0.00000 0.00000 -0.00065 -0.00065 1.01269 D34 3.12909 -0.00001 0.00000 -0.00068 -0.00068 3.12841 D35 -1.10670 0.00002 0.00000 -0.00037 -0.00037 -1.10706 D36 -1.01026 -0.00001 0.00000 -0.00073 -0.00073 -1.01099 D37 1.10549 -0.00001 0.00000 -0.00075 -0.00075 1.10474 D38 -3.13030 0.00001 0.00000 -0.00044 -0.00044 -3.13073 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.085230 0.001800 NO RMS Displacement 0.019260 0.001200 NO Predicted change in Energy=-5.157119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.061540 -1.381401 0.458053 2 6 0 0.103329 -0.573549 1.337961 3 8 0 1.270464 -0.492417 2.063166 4 6 0 2.436245 -0.035343 1.350079 5 6 0 6.181587 0.028220 2.468125 6 6 0 4.951434 0.240538 1.579808 7 6 0 3.653641 -0.247473 2.236985 8 6 0 -0.959045 0.353721 1.876892 9 1 0 -1.900482 0.202581 1.346729 10 1 0 -1.095908 0.168384 2.947842 11 1 0 -0.634033 1.395597 1.773208 12 1 0 2.311349 1.030584 1.108117 13 1 0 2.530074 -0.593734 0.410355 14 1 0 3.729941 -1.316125 2.475258 15 1 0 3.493594 0.277127 3.188164 16 1 0 4.858790 1.307850 1.333433 17 1 0 5.095957 -0.282421 0.624144 18 1 0 7.093309 0.384864 1.976224 19 1 0 6.081792 0.566817 3.418252 20 1 0 6.321884 -1.033821 2.702539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205838 0.000000 3 O 2.267360 1.376485 0.000000 4 C 2.974309 2.394224 1.440991 0.000000 5 C 6.708506 6.211651 4.955217 3.909175 0.000000 6 C 5.386922 4.921925 3.784230 2.540681 1.532143 7 C 4.272349 3.676858 2.402029 1.521070 2.553417 8 C 2.414388 1.509608 2.391936 3.457875 7.172456 9 H 2.584657 2.148887 3.324336 4.343250 8.161358 10 H 3.109792 2.140176 2.611327 3.882069 7.294636 11 H 3.125556 2.147249 2.697366 3.413684 6.986079 12 H 3.445411 2.738872 2.077280 1.100158 4.222925 13 H 2.709088 2.598066 2.080545 1.097126 4.237309 14 H 4.295196 3.872619 2.626279 2.140112 2.796047 15 H 4.779456 3.954845 2.607704 2.143404 2.793871 16 H 5.675211 5.114107 4.080387 2.770049 2.162122 17 H 5.275900 5.051794 4.092588 2.768049 2.162256 18 H 7.524387 7.084190 5.889202 4.717719 1.095628 19 H 7.092169 6.431957 5.109511 4.234377 1.096717 20 H 6.775444 6.383130 5.120426 4.233710 1.096615 6 7 8 9 10 6 C 0.000000 7 C 1.534373 0.000000 8 C 5.919023 4.665616 0.000000 9 H 6.855985 5.642995 1.090973 0.000000 10 H 6.200571 4.820423 1.095452 1.792225 0.000000 11 H 5.706926 4.615075 1.096307 1.791386 1.760440 12 H 2.795839 2.170143 3.427044 4.299075 3.967037 13 H 2.815425 2.172298 3.901583 4.597906 4.490814 14 H 2.171883 1.097549 5.013284 5.939841 5.071087 15 H 2.171047 1.097981 4.642337 5.700219 4.597077 16 H 1.099291 2.165137 5.920550 6.849056 6.274005 17 H 1.098938 2.163966 6.215875 7.050356 6.628876 18 H 2.183026 3.507016 8.053026 9.017637 8.249496 19 H 2.182669 2.820350 7.210727 8.254731 7.204125 20 H 2.182350 2.820391 7.457807 8.424620 7.518585 11 12 13 14 15 11 H 0.000000 12 H 3.041521 0.000000 13 H 3.978238 1.781326 0.000000 14 H 5.185613 3.064070 2.495066 0.000000 15 H 4.504485 2.508386 3.066430 1.761405 0.000000 16 H 5.511099 2.572373 3.144999 3.076250 2.523129 17 H 6.080204 3.116449 2.593526 2.522135 3.074875 18 H 7.795807 4.902827 4.922674 3.801926 3.799784 19 H 6.963861 4.446127 4.796772 3.156883 2.614504 20 H 7.426339 4.784177 4.452596 2.617159 3.154939 16 17 18 19 20 16 H 0.000000 17 H 1.757356 0.000000 18 H 2.501631 2.502559 0.000000 19 H 2.528108 3.082225 1.770796 0.000000 20 H 3.081967 2.527296 1.770678 1.769727 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6306698 0.6950498 0.6643983 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0651695337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003653 0.002655 0.000356 Rot= 0.999998 -0.001818 -0.000119 -0.000319 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.318000780 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002990230 0.004995090 -0.005186407 2 6 -0.003757905 -0.010072447 0.006926619 3 8 -0.000656062 0.010764700 -0.000217836 4 6 0.001355079 -0.005701166 -0.001568637 5 6 0.000007031 0.000011740 -0.000026747 6 6 -0.000011497 -0.000019922 0.000017983 7 6 -0.000002174 -0.000005443 0.000016531 8 6 0.000072844 0.000038157 -0.000001654 9 1 0.000007541 0.000007277 -0.000001760 10 1 0.000007141 -0.000001159 0.000018872 11 1 -0.000028295 0.000008368 0.000011030 12 1 -0.000010082 -0.000025394 0.000001372 13 1 0.000000891 -0.000007542 0.000008996 14 1 -0.000013695 0.000003289 0.000005489 15 1 0.000013552 -0.000004669 0.000002317 16 1 0.000011151 -0.000004249 0.000010434 17 1 0.000021846 0.000002380 -0.000010753 18 1 0.000008043 0.000001248 -0.000000979 19 1 -0.000003074 0.000003326 0.000003885 20 1 -0.000012566 0.000006417 -0.000008754 ------------------------------------------------------------------- Cartesian Forces: Max 0.010764700 RMS 0.002508369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009265378 RMS 0.001232992 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.14D-05 DEPred=-5.16D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 5.5848D-01 2.2945D-01 Trust test= 9.96D-01 RLast= 7.65D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00183 0.00235 0.00239 0.00276 Eigenvalues --- 0.03410 0.03475 0.03714 0.04180 0.04732 Eigenvalues --- 0.05287 0.05394 0.05440 0.06232 0.06325 Eigenvalues --- 0.06694 0.08267 0.08572 0.11169 0.11837 Eigenvalues --- 0.12488 0.13218 0.13997 0.15637 0.15761 Eigenvalues --- 0.16043 0.16076 0.16257 0.18328 0.20335 Eigenvalues --- 0.21511 0.21843 0.23936 0.25997 0.28095 Eigenvalues --- 0.29461 0.31551 0.32913 0.34007 0.34318 Eigenvalues --- 0.34576 0.34670 0.34795 0.34805 0.34815 Eigenvalues --- 0.34831 0.34846 0.34951 0.35054 0.35153 Eigenvalues --- 0.37597 0.44328 0.891991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.80670306D-07 EMin= 1.36768897D-03 Quartic linear search produced a step of 0.01166. Iteration 1 RMS(Cart)= 0.00192589 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27870 0.00003 -0.00001 0.00003 0.00002 2.27872 R2 2.60118 -0.00003 0.00003 0.00008 0.00011 2.60129 R3 2.85275 -0.00000 0.00000 -0.00010 -0.00010 2.85265 R4 2.72308 0.00005 -0.00002 0.00019 0.00017 2.72325 R5 2.87441 0.00002 -0.00000 0.00007 0.00007 2.87447 R6 2.07900 -0.00002 0.00001 -0.00008 -0.00007 2.07893 R7 2.07327 -0.00000 0.00001 -0.00003 -0.00002 2.07324 R8 2.89533 -0.00002 0.00000 -0.00007 -0.00007 2.89526 R9 2.07044 0.00001 -0.00000 0.00002 0.00002 2.07045 R10 2.07249 0.00001 -0.00000 0.00002 0.00002 2.07251 R11 2.07230 -0.00001 -0.00000 -0.00002 -0.00002 2.07228 R12 2.89955 0.00002 -0.00000 0.00005 0.00005 2.89959 R13 2.07736 -0.00001 -0.00000 -0.00002 -0.00002 2.07734 R14 2.07669 0.00001 -0.00000 0.00003 0.00003 2.07672 R15 2.07407 -0.00000 -0.00000 -0.00001 -0.00001 2.07406 R16 2.07488 -0.00000 -0.00000 -0.00000 -0.00000 2.07488 R17 2.06164 -0.00001 0.00000 0.00000 0.00000 2.06164 R18 2.07010 0.00002 0.00000 0.00000 0.00001 2.07011 R19 2.07172 -0.00000 0.00000 0.00001 0.00001 2.07173 A1 2.14108 -0.00042 -0.00005 -0.00047 -0.00052 2.14055 A2 2.18438 0.00070 0.00004 0.00067 0.00072 2.18509 A3 1.95241 0.00009 0.00004 -0.00019 -0.00015 1.95226 A4 2.03080 -0.00009 -0.00001 -0.00042 -0.00043 2.03036 A5 1.89096 0.00002 -0.00001 0.00013 0.00012 1.89108 A6 1.90109 -0.00001 0.00003 -0.00011 -0.00007 1.90101 A7 1.90881 -0.00001 0.00000 -0.00015 -0.00015 1.90866 A8 1.93288 0.00001 -0.00001 0.00018 0.00017 1.93305 A9 1.93906 -0.00002 -0.00001 -0.00017 -0.00018 1.93889 A10 1.89067 0.00000 -0.00001 0.00012 0.00010 1.89078 A11 1.94197 0.00001 -0.00000 0.00006 0.00006 1.94203 A12 1.94033 -0.00000 -0.00000 -0.00000 -0.00000 1.94033 A13 1.93999 -0.00002 0.00000 -0.00013 -0.00013 1.93986 A14 1.88054 -0.00000 -0.00000 0.00003 0.00003 1.88057 A15 1.88049 0.00001 -0.00000 0.00003 0.00003 1.88052 A16 1.87766 0.00001 -0.00000 0.00002 0.00002 1.87768 A17 1.96785 0.00003 -0.00000 0.00012 0.00012 1.96797 A18 1.90938 -0.00002 0.00000 -0.00016 -0.00016 1.90922 A19 1.90992 -0.00002 0.00000 -0.00010 -0.00010 1.90982 A20 1.91082 -0.00001 0.00000 -0.00003 -0.00003 1.91079 A21 1.90958 0.00001 -0.00000 0.00018 0.00018 1.90976 A22 1.85273 0.00001 0.00000 -0.00001 -0.00001 1.85272 A23 1.96369 -0.00002 0.00000 -0.00009 -0.00008 1.96360 A24 1.89443 -0.00001 -0.00000 -0.00011 -0.00011 1.89431 A25 1.89845 0.00002 -0.00001 0.00020 0.00019 1.89864 A26 1.92182 0.00002 0.00000 0.00010 0.00010 1.92193 A27 1.92023 -0.00000 0.00000 -0.00006 -0.00005 1.92018 A28 1.86217 -0.00001 0.00000 -0.00004 -0.00004 1.86213 A29 1.92698 -0.00001 0.00001 0.00007 0.00008 1.92706 A30 1.91030 -0.00001 -0.00001 0.00000 -0.00001 1.91029 A31 1.91915 0.00005 0.00000 0.00005 0.00006 1.91921 A32 1.92179 0.00001 -0.00001 0.00015 0.00014 1.92193 A33 1.91933 -0.00002 0.00001 -0.00025 -0.00024 1.91909 A34 1.86532 -0.00001 -0.00000 -0.00003 -0.00003 1.86529 D1 1.19381 -0.00927 0.00000 0.00000 -0.00000 1.19381 D2 -2.05326 -0.00563 0.00033 0.00015 0.00048 -2.05279 D3 -0.01518 0.00183 -0.00001 0.00218 0.00217 -0.01301 D4 2.10302 0.00183 -0.00002 0.00241 0.00239 2.10541 D5 -2.13610 0.00183 -0.00003 0.00241 0.00238 -2.13372 D6 -3.04816 -0.00183 -0.00034 0.00211 0.00177 -3.04640 D7 -0.92997 -0.00183 -0.00035 0.00234 0.00199 -0.92798 D8 1.11409 -0.00183 -0.00036 0.00234 0.00198 1.11608 D9 -2.96903 0.00001 -0.00031 0.00257 0.00226 -2.96677 D10 1.21028 -0.00001 -0.00032 0.00234 0.00202 1.21230 D11 -0.85306 0.00000 -0.00032 0.00235 0.00203 -0.85103 D12 -3.11777 -0.00000 -0.00004 -0.00014 -0.00018 -3.11795 D13 1.03411 -0.00001 -0.00004 -0.00014 -0.00018 1.03393 D14 -0.98566 -0.00001 -0.00003 -0.00013 -0.00017 -0.98583 D15 -1.03378 0.00000 -0.00001 -0.00008 -0.00009 -1.03388 D16 3.11810 -0.00000 -0.00001 -0.00008 -0.00009 3.11801 D17 1.09833 -0.00000 -0.00000 -0.00008 -0.00008 1.09825 D18 1.06822 0.00001 -0.00003 0.00007 0.00003 1.06826 D19 -1.06308 0.00000 -0.00004 0.00007 0.00004 -1.06304 D20 -3.08285 0.00000 -0.00003 0.00008 0.00005 -3.08280 D21 -3.14132 0.00000 -0.00000 0.00008 0.00008 -3.14124 D22 -1.01065 0.00000 -0.00000 0.00000 0.00000 -1.01065 D23 1.01240 -0.00001 0.00000 -0.00016 -0.00016 1.01224 D24 -1.04516 0.00001 -0.00000 0.00015 0.00015 -1.04501 D25 1.08550 0.00001 -0.00000 0.00008 0.00007 1.08558 D26 3.10855 -0.00001 -0.00000 -0.00009 -0.00009 3.10847 D27 1.04601 0.00000 -0.00000 0.00009 0.00009 1.04610 D28 -3.10651 0.00000 -0.00000 0.00001 0.00001 -3.10649 D29 -1.08346 -0.00001 0.00000 -0.00015 -0.00015 -1.08360 D30 -3.14065 0.00001 -0.00001 0.00051 0.00050 -3.14014 D31 -1.02492 -0.00000 -0.00001 0.00038 0.00038 -1.02454 D32 1.02279 -0.00000 -0.00000 0.00036 0.00035 1.02315 D33 1.01269 0.00001 -0.00001 0.00066 0.00065 1.01334 D34 3.12841 0.00000 -0.00001 0.00053 0.00052 3.12894 D35 -1.10706 0.00000 -0.00000 0.00051 0.00050 -1.10656 D36 -1.01099 0.00000 -0.00001 0.00059 0.00058 -1.01041 D37 1.10474 -0.00000 -0.00001 0.00046 0.00045 1.10519 D38 -3.13073 -0.00000 -0.00001 0.00044 0.00043 -3.13030 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008244 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy=-1.569873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059365 -1.383214 0.459457 2 6 0 0.103616 -0.574139 1.338604 3 8 0 1.270165 -0.491401 2.064684 4 6 0 2.435897 -0.034059 1.351504 5 6 0 6.182014 0.027217 2.467209 6 6 0 4.951262 0.240950 1.580122 7 6 0 3.653672 -0.247089 2.237735 8 6 0 -0.959493 0.353376 1.875519 9 1 0 -1.901009 0.199943 1.346151 10 1 0 -1.095598 0.170816 2.947046 11 1 0 -0.635758 1.395356 1.768845 12 1 0 2.311014 1.031984 1.110209 13 1 0 2.529268 -0.592015 0.411492 14 1 0 3.729652 -1.315922 2.475274 15 1 0 3.494414 0.276926 3.189367 16 1 0 4.858996 1.308582 1.335035 17 1 0 5.094983 -0.280974 0.623754 18 1 0 7.093524 0.384000 1.974996 19 1 0 6.083161 0.564806 3.418016 20 1 0 6.321968 -1.035145 2.700314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205847 0.000000 3 O 2.267098 1.376544 0.000000 4 C 2.973600 2.394031 1.441082 0.000000 5 C 6.706355 6.211465 4.955527 3.909213 0.000000 6 C 5.385182 4.921623 3.784391 2.540661 1.532108 7 C 4.270796 3.676724 2.402237 1.521106 2.553510 8 C 2.414790 1.509557 2.391820 3.457364 7.173395 9 H 2.585395 2.148902 3.324243 4.343218 8.162222 10 H 3.110769 2.140130 2.610350 3.880616 7.294826 11 H 3.125249 2.147252 2.698132 3.413571 6.988672 12 H 3.446064 2.739416 2.077279 1.100121 4.223227 13 H 2.707271 2.596853 2.080507 1.097113 4.236977 14 H 4.292400 3.871744 2.626309 2.140055 2.796098 15 H 4.778893 3.955647 2.608165 2.143575 2.794111 16 H 5.674741 5.114518 4.080691 2.770265 2.161964 17 H 5.273446 5.050812 4.092651 2.767910 2.162162 18 H 7.522216 7.083914 5.889472 4.717734 1.095636 19 H 7.090732 6.432427 5.109992 4.234578 1.096726 20 H 6.772297 6.382373 5.120586 4.233558 1.096603 6 7 8 9 10 6 C 0.000000 7 C 1.534397 0.000000 8 C 5.919199 4.666160 0.000000 9 H 6.856387 5.643513 1.090975 0.000000 10 H 6.199831 4.820096 1.095455 1.792317 0.000000 11 H 5.708157 4.617001 1.096315 1.791241 1.760429 12 H 2.795973 2.170270 3.426721 4.299895 3.964918 13 H 2.815241 2.172193 3.899820 4.596536 4.488941 14 H 2.171976 1.097544 5.013416 5.939454 5.071094 15 H 2.171029 1.097979 4.644279 5.702102 4.597628 16 H 1.099281 2.165129 5.921094 6.850320 6.272980 17 H 1.098954 2.164130 6.214982 7.049613 6.627600 18 H 2.183043 3.507120 8.053690 9.018368 8.249366 19 H 2.182643 2.820400 7.212695 8.256678 7.204972 20 H 2.182220 2.820428 7.458415 8.424758 7.519009 11 12 13 14 15 11 H 0.000000 12 H 3.041267 0.000000 13 H 3.976109 1.781352 0.000000 14 H 5.187184 3.064082 2.494827 0.000000 15 H 4.508558 2.508674 3.066457 1.761372 0.000000 16 H 5.512536 2.572794 3.145288 3.076294 2.522884 17 H 6.079697 3.116245 2.593202 2.522573 3.074970 18 H 7.797894 4.903075 4.922356 3.802059 3.799968 19 H 6.968031 4.446721 4.796622 3.156724 2.614721 20 H 7.428655 4.784267 4.451926 2.617170 3.155276 16 17 18 19 20 16 H 0.000000 17 H 1.757355 0.000000 18 H 2.501503 2.502441 0.000000 19 H 2.527962 3.082165 1.770828 0.000000 20 H 3.081774 2.527126 1.770694 1.769737 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6300956 0.6951249 0.6644966 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0715698247 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000387 -0.002005 0.000441 Rot= 1.000000 0.000263 0.000008 -0.000020 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318000947 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002864396 0.005041167 -0.005168682 2 6 -0.003597527 -0.010099119 0.006924664 3 8 -0.000621963 0.010811042 -0.000239251 4 6 0.001349205 -0.005750797 -0.001510633 5 6 0.000004390 -0.000001645 -0.000003198 6 6 -0.000003132 0.000000736 0.000003353 7 6 -0.000001963 -0.000000412 -0.000000892 8 6 0.000008697 0.000003839 -0.000015712 9 1 0.000000192 0.000004239 -0.000000358 10 1 0.000000428 -0.000003257 0.000005434 11 1 -0.000003894 -0.000000551 0.000005189 12 1 -0.000003525 -0.000004702 0.000000022 13 1 0.000003617 -0.000002883 0.000002172 14 1 -0.000004378 0.000000280 0.000001188 15 1 0.000004413 0.000000292 -0.000001640 16 1 -0.000002458 0.000000980 -0.000001342 17 1 0.000002116 0.000000116 -0.000000903 18 1 -0.000000255 0.000000391 -0.000000253 19 1 0.000001394 -0.000000027 0.000000355 20 1 0.000000246 0.000000313 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.010811042 RMS 0.002509037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009250901 RMS 0.001230900 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-07 DEPred=-1.57D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.67D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00140 0.00185 0.00235 0.00238 0.00275 Eigenvalues --- 0.03413 0.03476 0.03735 0.04180 0.04731 Eigenvalues --- 0.05273 0.05395 0.05442 0.06228 0.06305 Eigenvalues --- 0.06672 0.08268 0.08579 0.11165 0.11742 Eigenvalues --- 0.12490 0.13213 0.13766 0.15568 0.15757 Eigenvalues --- 0.15873 0.16045 0.16253 0.17666 0.20077 Eigenvalues --- 0.21578 0.22131 0.24065 0.25962 0.28109 Eigenvalues --- 0.29448 0.31579 0.33029 0.33985 0.34327 Eigenvalues --- 0.34533 0.34669 0.34795 0.34801 0.34815 Eigenvalues --- 0.34839 0.34855 0.34950 0.35041 0.35138 Eigenvalues --- 0.37291 0.44258 0.892261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.97897902D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.25074 0.74926 Iteration 1 RMS(Cart)= 0.00144400 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27872 -0.00000 -0.00001 0.00001 -0.00000 2.27872 R2 2.60129 -0.00000 -0.00008 0.00010 0.00002 2.60131 R3 2.85265 -0.00000 0.00007 -0.00009 -0.00002 2.85263 R4 2.72325 0.00001 -0.00013 0.00018 0.00005 2.72330 R5 2.87447 -0.00000 -0.00005 0.00004 -0.00001 2.87447 R6 2.07893 -0.00000 0.00005 -0.00007 -0.00001 2.07891 R7 2.07324 -0.00000 0.00002 -0.00002 0.00000 2.07324 R8 2.89526 0.00000 0.00005 -0.00003 0.00001 2.89528 R9 2.07045 -0.00000 -0.00001 0.00001 -0.00000 2.07045 R10 2.07251 0.00000 -0.00001 0.00001 0.00000 2.07251 R11 2.07228 -0.00000 0.00002 -0.00002 -0.00000 2.07228 R12 2.89959 0.00000 -0.00003 0.00004 0.00000 2.89959 R13 2.07734 0.00000 0.00001 -0.00001 0.00000 2.07734 R14 2.07672 0.00000 -0.00002 0.00002 0.00000 2.07672 R15 2.07406 -0.00000 0.00001 -0.00001 0.00000 2.07406 R16 2.07488 -0.00000 0.00000 -0.00001 -0.00001 2.07487 R17 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R18 2.07011 0.00001 -0.00000 0.00004 0.00004 2.07015 R19 2.07173 -0.00000 -0.00001 -0.00002 -0.00003 2.07171 A1 2.14055 -0.00028 0.00039 -0.00041 -0.00002 2.14054 A2 2.18509 0.00053 -0.00054 0.00058 0.00004 2.18513 A3 1.95226 0.00011 0.00011 -0.00013 -0.00002 1.95224 A4 2.03036 -0.00002 0.00032 -0.00052 -0.00019 2.03017 A5 1.89108 0.00001 -0.00009 0.00006 -0.00003 1.89105 A6 1.90101 -0.00000 0.00005 -0.00002 0.00003 1.90105 A7 1.90866 -0.00000 0.00011 -0.00011 0.00000 1.90866 A8 1.93305 0.00000 -0.00013 0.00016 0.00003 1.93308 A9 1.93889 -0.00001 0.00013 -0.00014 -0.00001 1.93888 A10 1.89078 0.00000 -0.00008 0.00005 -0.00003 1.89075 A11 1.94203 -0.00000 -0.00004 0.00004 -0.00001 1.94202 A12 1.94033 0.00000 0.00000 0.00001 0.00001 1.94033 A13 1.93986 0.00000 0.00009 -0.00009 0.00000 1.93987 A14 1.88057 -0.00000 -0.00002 0.00001 -0.00001 1.88056 A15 1.88052 0.00000 -0.00002 0.00002 0.00000 1.88052 A16 1.87768 -0.00000 -0.00001 0.00001 -0.00000 1.87767 A17 1.96797 0.00001 -0.00009 0.00013 0.00004 1.96800 A18 1.90922 -0.00000 0.00012 -0.00011 0.00001 1.90923 A19 1.90982 -0.00000 0.00008 -0.00010 -0.00003 1.90979 A20 1.91079 -0.00000 0.00002 -0.00004 -0.00002 1.91077 A21 1.90976 -0.00000 -0.00013 0.00014 0.00001 1.90977 A22 1.85272 0.00000 0.00001 -0.00002 -0.00001 1.85271 A23 1.96360 -0.00001 0.00006 -0.00009 -0.00003 1.96358 A24 1.89431 -0.00000 0.00009 -0.00011 -0.00003 1.89429 A25 1.89864 0.00000 -0.00014 0.00019 0.00005 1.89869 A26 1.92193 0.00001 -0.00008 0.00011 0.00003 1.92196 A27 1.92018 -0.00000 0.00004 -0.00006 -0.00002 1.92016 A28 1.86213 -0.00000 0.00003 -0.00003 -0.00000 1.86213 A29 1.92706 0.00000 -0.00006 0.00009 0.00002 1.92709 A30 1.91029 -0.00001 0.00000 -0.00013 -0.00013 1.91016 A31 1.91921 0.00001 -0.00004 0.00018 0.00014 1.91935 A32 1.92193 0.00000 -0.00010 0.00002 -0.00009 1.92184 A33 1.91909 -0.00000 0.00018 -0.00010 0.00009 1.91918 A34 1.86529 -0.00000 0.00002 -0.00006 -0.00003 1.86526 D1 1.19381 -0.00925 0.00000 0.00000 -0.00000 1.19380 D2 -2.05279 -0.00565 -0.00036 0.00042 0.00007 -2.05272 D3 -0.01301 0.00183 -0.00162 0.00014 -0.00148 -0.01450 D4 2.10541 0.00182 -0.00179 0.00013 -0.00166 2.10374 D5 -2.13372 0.00182 -0.00178 0.00009 -0.00170 -2.13542 D6 -3.04640 -0.00183 -0.00132 -0.00023 -0.00155 -3.04795 D7 -0.92798 -0.00183 -0.00149 -0.00024 -0.00173 -0.92971 D8 1.11608 -0.00183 -0.00149 -0.00028 -0.00176 1.11431 D9 -2.96677 -0.00000 -0.00169 -0.00037 -0.00206 -2.96883 D10 1.21230 -0.00001 -0.00152 -0.00058 -0.00210 1.21020 D11 -0.85103 -0.00000 -0.00152 -0.00057 -0.00209 -0.85312 D12 -3.11795 0.00000 0.00014 -0.00054 -0.00040 -3.11835 D13 1.03393 -0.00000 0.00013 -0.00053 -0.00040 1.03353 D14 -0.98583 -0.00000 0.00013 -0.00053 -0.00041 -0.98624 D15 -1.03388 0.00000 0.00007 -0.00043 -0.00036 -1.03424 D16 3.11801 -0.00000 0.00007 -0.00043 -0.00036 3.11765 D17 1.09825 -0.00000 0.00006 -0.00043 -0.00037 1.09788 D18 1.06826 0.00000 -0.00003 -0.00035 -0.00038 1.06788 D19 -1.06304 -0.00000 -0.00003 -0.00035 -0.00038 -1.06342 D20 -3.08280 -0.00000 -0.00004 -0.00035 -0.00038 -3.08318 D21 -3.14124 0.00000 -0.00006 0.00005 -0.00001 -3.14125 D22 -1.01065 0.00000 -0.00000 -0.00000 -0.00000 -1.01065 D23 1.01224 -0.00000 0.00012 -0.00014 -0.00002 1.01222 D24 -1.04501 0.00000 -0.00011 0.00010 -0.00001 -1.04503 D25 1.08558 0.00000 -0.00006 0.00005 -0.00001 1.08557 D26 3.10847 -0.00000 0.00007 -0.00009 -0.00003 3.10844 D27 1.04610 0.00000 -0.00006 0.00006 -0.00001 1.04609 D28 -3.10649 0.00000 -0.00001 0.00000 -0.00001 -3.10650 D29 -1.08360 -0.00000 0.00011 -0.00014 -0.00003 -1.08363 D30 -3.14014 0.00000 -0.00038 0.00047 0.00009 -3.14005 D31 -1.02454 0.00000 -0.00028 0.00034 0.00006 -1.02448 D32 1.02315 0.00000 -0.00027 0.00033 0.00006 1.02321 D33 1.01334 0.00000 -0.00049 0.00056 0.00007 1.01341 D34 3.12894 -0.00000 -0.00039 0.00043 0.00004 3.12898 D35 -1.10656 -0.00000 -0.00038 0.00042 0.00004 -1.10651 D36 -1.01041 0.00000 -0.00043 0.00053 0.00009 -1.01032 D37 1.10519 -0.00000 -0.00034 0.00040 0.00006 1.10525 D38 -3.13030 0.00000 -0.00032 0.00038 0.00006 -3.13024 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006728 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-5.532222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.060121 -1.381788 0.457923 2 6 0 0.103459 -0.573874 1.338025 3 8 0 1.270189 -0.492695 2.064008 4 6 0 2.435932 -0.035123 1.350939 5 6 0 6.181785 0.027891 2.467466 6 6 0 4.951145 0.240692 1.579986 7 6 0 3.653514 -0.247143 2.237671 8 6 0 -0.958968 0.353670 1.876212 9 1 0 -1.900265 0.202560 1.345788 10 1 0 -1.096150 0.168620 2.947194 11 1 0 -0.633967 1.395530 1.772406 12 1 0 2.310615 1.030723 1.109035 13 1 0 2.529875 -0.593514 0.411241 14 1 0 3.729662 -1.315772 2.476075 15 1 0 3.493918 0.277588 3.188848 16 1 0 4.858676 1.308122 1.334089 17 1 0 5.095198 -0.281896 0.624031 18 1 0 7.093304 0.384514 1.975153 19 1 0 6.082646 0.566163 3.417857 20 1 0 6.321935 -1.034266 2.701387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205845 0.000000 3 O 2.267095 1.376554 0.000000 4 C 2.973427 2.393919 1.441110 0.000000 5 C 6.707224 6.211586 4.955559 3.909222 0.000000 6 C 5.385560 4.921598 3.784386 2.540637 1.532116 7 C 4.271534 3.676820 2.402227 1.521102 2.553547 8 C 2.414806 1.509548 2.391807 3.457228 7.172592 9 H 2.585458 2.148912 3.324304 4.342710 8.161385 10 H 3.110241 2.140044 2.610922 3.881385 7.295086 11 H 3.125806 2.147333 2.697450 3.413017 6.986274 12 H 3.444495 2.738376 2.077321 1.100113 4.223383 13 H 2.707699 2.597461 2.080532 1.097113 4.236821 14 H 4.294153 3.872327 2.626074 2.140030 2.796142 15 H 4.779400 3.955470 2.608365 2.143602 2.794168 16 H 5.674315 5.114099 4.080805 2.770249 2.161979 17 H 5.273961 5.050989 4.092513 2.767849 2.162150 18 H 7.522852 7.083951 5.889487 4.717717 1.095636 19 H 7.091496 6.432423 5.110170 4.234645 1.096726 20 H 6.773813 6.382802 5.120517 4.233558 1.096603 6 7 8 9 10 6 C 0.000000 7 C 1.534399 0.000000 8 C 5.918611 4.665471 0.000000 9 H 6.855518 5.642885 1.090973 0.000000 10 H 6.200341 4.820331 1.095475 1.792276 0.000000 11 H 5.706501 4.614904 1.096300 1.791282 1.760412 12 H 2.796130 2.170285 3.425950 4.298071 3.965866 13 H 2.815034 2.172184 3.900682 4.597091 4.489985 14 H 2.171999 1.097544 5.012996 5.939609 5.070881 15 H 2.171016 1.097976 4.642951 5.700851 4.597716 16 H 1.099282 2.165115 5.920293 6.848773 6.273797 17 H 1.098955 2.164138 6.214888 7.049265 6.628185 18 H 2.183045 3.507144 8.052939 9.017399 8.249765 19 H 2.182657 2.820459 7.211530 8.255456 7.205184 20 H 2.182229 2.820473 7.457804 8.424486 7.518999 11 12 13 14 15 11 H 0.000000 12 H 3.040347 0.000000 13 H 3.977305 1.781330 0.000000 14 H 5.185322 3.064071 2.494932 0.000000 15 H 4.505056 2.508593 3.066479 1.761368 0.000000 16 H 5.510798 2.572978 3.145025 3.076300 2.522835 17 H 6.079133 3.116424 2.592927 2.522629 3.074965 18 H 7.795767 4.903250 4.922118 3.802102 3.800009 19 H 6.964787 4.446875 4.796538 3.156765 2.614811 20 H 7.426405 4.784397 4.451826 2.617230 3.155355 16 17 18 19 20 16 H 0.000000 17 H 1.757351 0.000000 18 H 2.501515 2.502411 0.000000 19 H 2.527982 3.082162 1.770824 0.000000 20 H 3.081787 2.527124 1.770695 1.769735 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6292047 0.6951491 0.6644926 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0724001735 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000109 0.001490 -0.000395 Rot= 1.000000 -0.000235 0.000009 -0.000003 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318001002 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002856980 0.005042301 -0.005157461 2 6 -0.003585333 -0.010094327 0.006898619 3 8 -0.000609831 0.010811084 -0.000231686 4 6 0.001339703 -0.005757383 -0.001506487 5 6 -0.000000412 0.000000477 -0.000001453 6 6 0.000000973 -0.000000689 0.000000975 7 6 -0.000001234 -0.000000193 -0.000000771 8 6 0.000001202 -0.000001176 -0.000003457 9 1 -0.000000923 0.000000534 0.000000954 10 1 0.000000147 -0.000000156 0.000001195 11 1 -0.000000670 -0.000000225 0.000000459 12 1 -0.000001232 0.000000100 0.000000458 13 1 0.000000145 -0.000000462 0.000000507 14 1 -0.000000743 -0.000000255 0.000000393 15 1 0.000001158 -0.000000054 0.000000023 16 1 -0.000000477 0.000000353 -0.000000709 17 1 0.000000203 -0.000000228 -0.000000602 18 1 -0.000000368 0.000000290 -0.000000700 19 1 0.000000890 -0.000000124 0.000000005 20 1 -0.000000179 0.000000135 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.010811084 RMS 0.002506806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009240200 RMS 0.001229479 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.53D-08 DEPred=-5.53D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.55D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00141 0.00187 0.00235 0.00240 0.00275 Eigenvalues --- 0.03411 0.03477 0.03702 0.04179 0.04726 Eigenvalues --- 0.05264 0.05395 0.05442 0.06222 0.06305 Eigenvalues --- 0.06663 0.08268 0.08580 0.11162 0.11578 Eigenvalues --- 0.12489 0.13221 0.13709 0.15488 0.15729 Eigenvalues --- 0.15856 0.16054 0.16247 0.17562 0.19932 Eigenvalues --- 0.21532 0.22266 0.24140 0.25922 0.28120 Eigenvalues --- 0.29430 0.31587 0.33003 0.33971 0.34331 Eigenvalues --- 0.34532 0.34679 0.34789 0.34801 0.34814 Eigenvalues --- 0.34839 0.34855 0.34952 0.35037 0.35153 Eigenvalues --- 0.37482 0.44250 0.892501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37876261D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97664 0.01347 0.00988 Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27872 -0.00000 -0.00000 -0.00000 -0.00000 2.27872 R2 2.60131 -0.00000 -0.00000 -0.00000 -0.00000 2.60131 R3 2.85263 -0.00000 0.00000 -0.00001 -0.00000 2.85263 R4 2.72330 -0.00000 -0.00000 0.00000 0.00000 2.72331 R5 2.87447 -0.00000 -0.00000 -0.00000 -0.00000 2.87446 R6 2.07891 0.00000 0.00000 -0.00000 -0.00000 2.07891 R7 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 R8 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R9 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 R10 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 R11 2.07228 -0.00000 0.00000 -0.00000 -0.00000 2.07228 R12 2.89959 0.00000 -0.00000 0.00000 0.00000 2.89960 R13 2.07734 0.00000 0.00000 0.00000 0.00000 2.07734 R14 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 R15 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 R16 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 R17 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R18 2.07015 0.00000 -0.00000 0.00000 0.00000 2.07015 R19 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A1 2.14054 -0.00027 0.00001 -0.00000 0.00001 2.14054 A2 2.18513 0.00052 -0.00001 -0.00000 -0.00001 2.18512 A3 1.95224 0.00011 0.00000 0.00001 0.00001 1.95225 A4 2.03017 -0.00000 0.00001 -0.00002 -0.00001 2.03016 A5 1.89105 0.00000 -0.00000 0.00002 0.00002 1.89106 A6 1.90105 -0.00000 -0.00000 -0.00001 -0.00001 1.90103 A7 1.90866 -0.00000 0.00000 -0.00000 -0.00000 1.90866 A8 1.93308 0.00000 -0.00000 0.00001 0.00000 1.93309 A9 1.93888 -0.00000 0.00000 -0.00001 -0.00001 1.93887 A10 1.89075 0.00000 -0.00000 0.00000 0.00000 1.89076 A11 1.94202 -0.00000 -0.00000 -0.00001 -0.00001 1.94202 A12 1.94033 0.00000 -0.00000 0.00001 0.00001 1.94034 A13 1.93987 -0.00000 0.00000 -0.00000 -0.00000 1.93987 A14 1.88056 -0.00000 -0.00000 -0.00000 -0.00000 1.88056 A15 1.88052 0.00000 -0.00000 0.00000 0.00000 1.88052 A16 1.87767 -0.00000 -0.00000 -0.00000 -0.00000 1.87767 A17 1.96800 0.00000 -0.00000 0.00001 0.00001 1.96802 A18 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A19 1.90979 -0.00000 0.00000 -0.00001 -0.00000 1.90979 A20 1.91077 -0.00000 0.00000 -0.00001 -0.00001 1.91076 A21 1.90977 -0.00000 -0.00000 0.00000 0.00000 1.90977 A22 1.85271 0.00000 0.00000 -0.00000 -0.00000 1.85271 A23 1.96358 -0.00000 0.00000 -0.00002 -0.00002 1.96356 A24 1.89429 0.00000 0.00000 -0.00000 -0.00000 1.89429 A25 1.89869 0.00000 -0.00000 0.00001 0.00001 1.89870 A26 1.92196 0.00000 -0.00000 0.00001 0.00001 1.92197 A27 1.92016 -0.00000 0.00000 -0.00001 -0.00001 1.92016 A28 1.86213 -0.00000 0.00000 -0.00000 -0.00000 1.86213 A29 1.92709 0.00000 -0.00000 0.00001 0.00001 1.92709 A30 1.91016 -0.00000 0.00000 -0.00001 -0.00001 1.91016 A31 1.91935 0.00000 -0.00000 0.00001 0.00001 1.91935 A32 1.92184 -0.00000 0.00000 -0.00000 -0.00000 1.92184 A33 1.91918 -0.00000 0.00000 -0.00000 -0.00000 1.91917 A34 1.86526 -0.00000 0.00000 -0.00000 -0.00000 1.86526 D1 1.19380 -0.00924 0.00000 0.00000 0.00000 1.19380 D2 -2.05272 -0.00565 -0.00001 -0.00000 -0.00000 -2.05272 D3 -0.01450 0.00182 0.00001 0.00001 0.00002 -0.01447 D4 2.10374 0.00182 0.00002 0.00001 0.00002 2.10376 D5 -2.13542 0.00182 0.00002 0.00000 0.00002 -2.13540 D6 -3.04795 -0.00182 0.00002 0.00000 0.00002 -3.04792 D7 -0.92971 -0.00182 0.00002 -0.00000 0.00002 -0.92969 D8 1.11431 -0.00182 0.00002 -0.00000 0.00002 1.11433 D9 -2.96883 0.00000 0.00003 0.00000 0.00003 -2.96881 D10 1.21020 -0.00000 0.00003 -0.00001 0.00002 1.21022 D11 -0.85312 0.00000 0.00003 -0.00000 0.00003 -0.85310 D12 -3.11835 0.00000 0.00001 0.00000 0.00001 -3.11834 D13 1.03353 0.00000 0.00001 -0.00000 0.00001 1.03354 D14 -0.98624 -0.00000 0.00001 -0.00001 0.00000 -0.98623 D15 -1.03424 0.00000 0.00001 0.00000 0.00001 -1.03423 D16 3.11765 -0.00000 0.00001 -0.00001 0.00000 3.11765 D17 1.09788 -0.00000 0.00001 -0.00001 -0.00000 1.09788 D18 1.06788 0.00000 0.00001 0.00000 0.00001 1.06789 D19 -1.06342 -0.00000 0.00001 -0.00000 0.00001 -1.06341 D20 -3.08318 -0.00000 0.00001 -0.00001 0.00000 -3.08318 D21 -3.14125 0.00000 -0.00000 0.00002 0.00002 -3.14123 D22 -1.01065 0.00000 0.00000 0.00002 0.00002 -1.01063 D23 1.01222 -0.00000 0.00000 0.00001 0.00001 1.01223 D24 -1.04503 0.00000 -0.00000 0.00002 0.00002 -1.04501 D25 1.08557 0.00000 -0.00000 0.00002 0.00002 1.08559 D26 3.10844 -0.00000 0.00000 0.00001 0.00001 3.10845 D27 1.04609 0.00000 -0.00000 0.00002 0.00002 1.04611 D28 -3.10650 0.00000 0.00000 0.00002 0.00002 -3.10648 D29 -1.08363 -0.00000 0.00000 0.00001 0.00001 -1.08362 D30 -3.14005 0.00000 -0.00001 -0.00001 -0.00002 -3.14007 D31 -1.02448 -0.00000 -0.00001 -0.00002 -0.00002 -1.02451 D32 1.02321 0.00000 -0.00001 -0.00002 -0.00002 1.02319 D33 1.01341 -0.00000 -0.00001 -0.00001 -0.00002 1.01339 D34 3.12898 -0.00000 -0.00001 -0.00002 -0.00002 3.12895 D35 -1.10651 -0.00000 -0.00001 -0.00002 -0.00002 -1.10654 D36 -1.01032 0.00000 -0.00001 -0.00001 -0.00002 -1.01033 D37 1.10525 -0.00000 -0.00001 -0.00001 -0.00002 1.10523 D38 -3.13024 0.00000 -0.00001 -0.00001 -0.00001 -3.13026 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-5.105598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2058 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3766 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5095 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4411 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1001 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0971 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6438 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.199 -DE/DX = 0.0005 ! ! A3 A(3,2,8) 111.8552 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.3202 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3489 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9219 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3582 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.7574 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.0896 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.3321 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2698 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.173 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1462 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7484 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7458 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5827 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7583 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3907 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.423 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.479 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4218 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1527 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5047 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5346 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7869 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1199 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0173 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.692 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.414 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.4444 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.9705 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1135 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9607 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8716 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 68.3999 -DE/DX = -0.0092 ! ! D2 D(8,2,3,4) -117.6123 -DE/DX = -0.0056 ! ! D3 D(1,2,8,9) -0.8305 -DE/DX = 0.0018 ! ! D4 D(1,2,8,10) 120.5356 -DE/DX = 0.0018 ! ! D5 D(1,2,8,11) -122.3506 -DE/DX = 0.0018 ! ! D6 D(3,2,8,9) -174.6345 -DE/DX = -0.0018 ! ! D7 D(3,2,8,10) -53.2683 -DE/DX = -0.0018 ! ! D8 D(3,2,8,11) 63.8454 -DE/DX = -0.0018 ! ! D9 D(2,3,4,7) -170.1017 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 69.3394 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -48.8803 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.6686 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 59.2168 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.5071 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.2575 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.6279 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.9039 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 61.1851 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -60.9295 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.6535 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9802 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9061 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9958 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8756 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1985 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.1004 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9366 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9894 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0874 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9115 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6986 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6256 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0642 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2772 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3986 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8868 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3262 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01415669 RMS(Int)= 0.00405601 Iteration 2 RMS(Cart)= 0.00015835 RMS(Int)= 0.00405434 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00405434 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405434 Iteration 1 RMS(Cart)= 0.00536209 RMS(Int)= 0.00153406 Iteration 2 RMS(Cart)= 0.00202920 RMS(Int)= 0.00170476 Iteration 3 RMS(Cart)= 0.00076722 RMS(Int)= 0.00184493 Iteration 4 RMS(Cart)= 0.00028999 RMS(Int)= 0.00190607 Iteration 5 RMS(Cart)= 0.00010959 RMS(Int)= 0.00193019 Iteration 6 RMS(Cart)= 0.00004142 RMS(Int)= 0.00193945 Iteration 7 RMS(Cart)= 0.00001565 RMS(Int)= 0.00194297 Iteration 8 RMS(Cart)= 0.00000591 RMS(Int)= 0.00194430 Iteration 9 RMS(Cart)= 0.00000224 RMS(Int)= 0.00194480 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00194499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085076 -1.423850 0.491761 2 6 0 0.102425 -0.588600 1.341119 3 8 0 1.270416 -0.511828 2.065549 4 6 0 2.431892 -0.037098 1.356729 5 6 0 6.180040 0.030061 2.465275 6 6 0 4.946074 0.249281 1.583997 7 6 0 3.652774 -0.255642 2.237320 8 6 0 -0.945441 0.363983 1.863959 9 1 0 -1.892812 0.209451 1.345457 10 1 0 -1.075394 0.208091 2.940500 11 1 0 -0.610294 1.399268 1.730546 12 1 0 2.300082 1.031559 1.131188 13 1 0 2.526660 -0.580768 0.408511 14 1 0 3.735421 -1.327305 2.459429 15 1 0 3.492586 0.253826 3.196669 16 1 0 4.847064 1.319760 1.354400 17 1 0 5.090711 -0.258067 0.619942 18 1 0 7.088350 0.399166 1.976232 19 1 0 6.080222 0.553412 3.423904 20 1 0 6.326682 -1.034700 2.682845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205906 0.000000 3 O 2.268469 1.376552 0.000000 4 C 3.001063 2.393912 1.441118 0.000000 5 C 6.727577 6.211591 4.955585 3.909219 0.000000 6 C 5.413392 4.921582 3.784394 2.540625 1.532116 7 C 4.287564 3.676821 2.402241 1.521103 2.553559 8 C 2.412365 1.509569 2.391172 3.438681 7.158600 9 H 2.581546 2.148924 3.323370 4.331741 8.152123 10 H 3.104881 2.140092 2.605119 3.856100 7.273159 11 H 3.127370 2.147381 2.702145 3.384935 6.965859 12 H 3.482366 2.738372 2.077327 1.100122 4.223371 13 H 2.745702 2.597447 2.080547 1.097121 4.236812 14 H 4.298516 3.872333 2.626099 2.140040 2.796182 15 H 4.788611 3.955495 2.608390 2.143616 2.794175 16 H 5.709426 5.114060 4.080791 2.770221 2.161987 17 H 5.307000 5.050974 4.092533 2.767851 2.162153 18 H 7.548846 7.083939 5.889503 4.717702 1.095641 19 H 7.107596 6.432437 5.110195 4.234646 1.096735 20 H 6.786968 6.382837 5.120574 4.233578 1.096612 6 7 8 9 10 6 C 0.000000 7 C 1.534407 0.000000 8 C 5.899278 4.654772 0.000000 9 H 6.843161 5.636067 1.090980 0.000000 10 H 6.172510 4.802612 1.095504 1.792299 0.000000 11 H 5.676018 4.601010 1.096330 1.791315 1.760457 12 H 2.796117 2.170297 3.393527 4.278099 3.917339 13 H 2.815016 2.172183 3.881541 4.586288 4.473036 14 H 2.172023 1.097554 5.012535 5.939660 5.072752 15 H 2.171028 1.097984 4.635119 5.694863 4.575386 16 H 1.099292 2.165125 5.892900 6.830724 6.231134 17 H 1.098964 2.164158 6.194324 7.036656 6.604781 18 H 2.183039 3.507153 8.034652 9.005284 8.222715 19 H 2.182669 2.820471 7.199253 8.246667 7.180235 20 H 2.182236 2.820499 7.450547 8.420012 7.510103 11 12 13 14 15 11 H 0.000000 12 H 2.994115 0.000000 13 H 3.938121 1.781347 0.000000 14 H 5.181768 3.064093 2.494932 0.000000 15 H 4.505017 2.508615 3.066494 1.761382 0.000000 16 H 5.470883 2.572937 3.144994 3.076327 2.522852 17 H 6.040005 3.116427 2.592913 2.522655 3.074989 18 H 7.767219 4.903217 4.922097 3.802146 3.800015 19 H 6.953125 4.446868 4.796536 3.156802 2.614814 20 H 7.413010 4.784410 4.451833 2.617282 3.155379 16 17 18 19 20 16 H 0.000000 17 H 1.757365 0.000000 18 H 2.501506 2.502407 0.000000 19 H 2.528006 3.082179 1.770838 0.000000 20 H 3.081804 2.527123 1.770710 1.769748 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6121592 0.6944392 0.6645500 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0075644093 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007642 -0.047911 0.006235 Rot= 0.999987 0.005095 -0.000386 -0.000230 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -386.317058847 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004141491 0.005390081 -0.005488592 2 6 -0.006304549 -0.011330583 0.009009143 3 8 0.000763682 0.009984924 -0.001264563 4 6 0.001054931 -0.005175739 -0.001116581 5 6 0.000004539 -0.000008596 0.000003904 6 6 0.000005167 0.000018418 -0.000000402 7 6 0.000087201 -0.000025320 -0.000050825 8 6 0.000124827 0.000956864 -0.000795929 9 1 -0.000003397 0.000146836 -0.000061289 10 1 0.000158600 -0.000155888 -0.000099886 11 1 -0.000192281 0.000199446 0.000115087 12 1 0.000143098 0.000077761 -0.000108684 13 1 0.000083870 -0.000105726 -0.000091108 14 1 -0.000030535 0.000022807 -0.000014876 15 1 -0.000039474 0.000007817 -0.000030508 16 1 0.000003367 -0.000004839 0.000002042 17 1 0.000006750 -0.000002819 0.000001785 18 1 -0.000005712 -0.000001473 0.000001359 19 1 0.000000492 -0.000002689 -0.000008236 20 1 -0.000002068 0.000008719 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.011330583 RMS 0.002764274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009391488 RMS 0.001281667 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00187 0.00235 0.00240 0.00275 Eigenvalues --- 0.03411 0.03478 0.03703 0.04179 0.04726 Eigenvalues --- 0.05264 0.05395 0.05442 0.06222 0.06305 Eigenvalues --- 0.06662 0.08267 0.08580 0.11161 0.11578 Eigenvalues --- 0.12489 0.13221 0.13706 0.15488 0.15729 Eigenvalues --- 0.15856 0.16054 0.16247 0.17563 0.19930 Eigenvalues --- 0.21531 0.22251 0.24131 0.25921 0.28119 Eigenvalues --- 0.29430 0.31586 0.32991 0.33971 0.34331 Eigenvalues --- 0.34531 0.34678 0.34789 0.34801 0.34814 Eigenvalues --- 0.34839 0.34855 0.34952 0.35037 0.35152 Eigenvalues --- 0.37470 0.44253 0.892501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05493620D-04 EMin= 1.41263105D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01964410 RMS(Int)= 0.00024584 Iteration 2 RMS(Cart)= 0.00037420 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002580 Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27883 -0.00051 0.00000 -0.00099 -0.00099 2.27784 R2 2.60131 0.00062 0.00000 0.00242 0.00242 2.60373 R3 2.85267 0.00037 0.00000 -0.00004 -0.00004 2.85263 R4 2.72332 0.00004 0.00000 -0.00107 -0.00107 2.72225 R5 2.87447 -0.00003 0.00000 -0.00002 -0.00002 2.87445 R6 2.07893 0.00008 0.00000 0.00052 0.00052 2.07945 R7 2.07326 0.00014 0.00000 0.00058 0.00058 2.07383 R8 2.89528 -0.00000 0.00000 -0.00004 -0.00004 2.89524 R9 2.07046 -0.00001 0.00000 -0.00002 -0.00002 2.07044 R10 2.07253 -0.00001 0.00000 -0.00001 -0.00001 2.07252 R11 2.07230 -0.00001 0.00000 -0.00004 -0.00004 2.07225 R12 2.89961 0.00001 0.00000 -0.00000 -0.00000 2.89960 R13 2.07736 -0.00001 0.00000 0.00001 0.00001 2.07737 R14 2.07674 0.00000 0.00000 0.00001 0.00001 2.07675 R15 2.07408 -0.00003 0.00000 -0.00005 -0.00005 2.07402 R16 2.07489 -0.00002 0.00000 -0.00007 -0.00007 2.07482 R17 2.06165 0.00001 0.00000 0.00004 0.00004 2.06170 R18 2.07020 -0.00010 0.00000 0.00019 0.00019 2.07040 R19 2.07176 0.00012 0.00000 -0.00005 -0.00005 2.07171 A1 2.14269 -0.00171 0.00000 -0.00405 -0.00419 2.13850 A2 2.18106 0.00131 0.00000 0.00359 0.00347 2.18453 A3 1.95143 0.00099 0.00000 0.00399 0.00386 1.95530 A4 2.03015 0.00026 0.00000 -0.00204 -0.00204 2.02811 A5 1.89105 -0.00002 0.00000 -0.00033 -0.00033 1.89073 A6 1.90103 0.00015 0.00000 0.00252 0.00252 1.90355 A7 1.90866 0.00001 0.00000 0.00019 0.00019 1.90885 A8 1.93309 -0.00008 0.00000 -0.00046 -0.00046 1.93263 A9 1.93887 -0.00007 0.00000 -0.00084 -0.00084 1.93803 A10 1.89076 0.00001 0.00000 -0.00099 -0.00099 1.88977 A11 1.94201 -0.00000 0.00000 -0.00015 -0.00015 1.94186 A12 1.94034 -0.00000 0.00000 0.00020 0.00020 1.94054 A13 1.93987 -0.00000 0.00000 -0.00007 -0.00007 1.93980 A14 1.88057 0.00000 0.00000 -0.00003 -0.00003 1.88054 A15 1.88052 0.00000 0.00000 0.00008 0.00008 1.88061 A16 1.87767 0.00000 0.00000 -0.00002 -0.00002 1.87765 A17 1.96801 -0.00001 0.00000 0.00019 0.00019 1.96819 A18 1.90923 0.00000 0.00000 -0.00004 -0.00004 1.90919 A19 1.90979 -0.00000 0.00000 -0.00014 -0.00014 1.90965 A20 1.91076 0.00000 0.00000 -0.00007 -0.00007 1.91069 A21 1.90978 0.00000 0.00000 0.00009 0.00009 1.90987 A22 1.85271 0.00000 0.00000 -0.00004 -0.00004 1.85267 A23 1.96356 0.00006 0.00000 -0.00005 -0.00005 1.96351 A24 1.89429 -0.00003 0.00000 -0.00039 -0.00039 1.89390 A25 1.89870 -0.00005 0.00000 -0.00013 -0.00013 1.89857 A26 1.92197 0.00000 0.00000 0.00042 0.00042 1.92239 A27 1.92016 0.00001 0.00000 0.00012 0.00012 1.92028 A28 1.86213 0.00002 0.00000 0.00003 0.00003 1.86215 A29 1.92707 0.00010 0.00000 0.00100 0.00100 1.92807 A30 1.91018 -0.00042 0.00000 -0.00119 -0.00119 1.90898 A31 1.91936 0.00044 0.00000 0.00098 0.00098 1.92033 A32 1.92183 0.00011 0.00000 -0.00066 -0.00066 1.92117 A33 1.91918 -0.00022 0.00000 0.00020 0.00020 1.91938 A34 1.86526 -0.00003 0.00000 -0.00038 -0.00038 1.86488 D1 1.25664 -0.00939 0.00000 0.00000 0.00000 1.25664 D2 -2.01446 -0.00448 0.00000 0.02878 0.02870 -1.98576 D3 -0.02685 0.00238 0.00000 -0.00006 -0.00003 -0.02688 D4 2.09137 0.00231 0.00000 -0.00102 -0.00099 2.09039 D5 -2.14778 0.00229 0.00000 -0.00161 -0.00158 -2.14936 D6 -3.03554 -0.00239 0.00000 -0.02893 -0.02896 -3.06450 D7 -0.91732 -0.00245 0.00000 -0.02988 -0.02991 -0.94723 D8 1.12671 -0.00248 0.00000 -0.03047 -0.03051 1.09621 D9 -2.96880 -0.00002 0.00000 -0.02767 -0.02767 -2.99647 D10 1.21022 -0.00000 0.00000 -0.02839 -0.02839 1.18183 D11 -0.85310 -0.00011 0.00000 -0.02878 -0.02878 -0.88188 D12 -3.11834 -0.00006 0.00000 -0.00359 -0.00359 -3.12193 D13 1.03354 -0.00007 0.00000 -0.00382 -0.00382 1.02972 D14 -0.98623 -0.00005 0.00000 -0.00356 -0.00356 -0.98980 D15 -1.03423 0.00007 0.00000 -0.00099 -0.00099 -1.03522 D16 3.11765 0.00005 0.00000 -0.00122 -0.00122 3.11643 D17 1.09788 0.00008 0.00000 -0.00096 -0.00096 1.09691 D18 1.06789 -0.00001 0.00000 -0.00311 -0.00311 1.06478 D19 -1.06341 -0.00003 0.00000 -0.00333 -0.00333 -1.06674 D20 -3.08318 -0.00000 0.00000 -0.00308 -0.00308 -3.08626 D21 -3.14123 -0.00000 0.00000 0.00023 0.00023 -3.14099 D22 -1.01064 0.00000 0.00000 0.00024 0.00024 -1.01040 D23 1.01223 -0.00000 0.00000 0.00009 0.00009 1.01232 D24 -1.04501 -0.00000 0.00000 0.00022 0.00022 -1.04478 D25 1.08559 0.00000 0.00000 0.00023 0.00023 1.08582 D26 3.10845 -0.00000 0.00000 0.00008 0.00008 3.10853 D27 1.04612 -0.00000 0.00000 0.00028 0.00028 1.04639 D28 -3.10648 0.00000 0.00000 0.00028 0.00028 -3.10620 D29 -1.08362 -0.00000 0.00000 0.00013 0.00013 -1.08348 D30 -3.14007 -0.00000 0.00000 -0.00037 -0.00037 -3.14044 D31 -1.02451 -0.00001 0.00000 -0.00061 -0.00061 -1.02512 D32 1.02319 0.00002 0.00000 -0.00025 -0.00025 1.02294 D33 1.01339 -0.00000 0.00000 -0.00040 -0.00040 1.01299 D34 3.12895 -0.00001 0.00000 -0.00063 -0.00063 3.12832 D35 -1.10653 0.00002 0.00000 -0.00028 -0.00028 -1.10681 D36 -1.01033 -0.00001 0.00000 -0.00036 -0.00036 -1.01069 D37 1.10523 -0.00001 0.00000 -0.00059 -0.00059 1.10463 D38 -3.13026 0.00001 0.00000 -0.00024 -0.00024 -3.13050 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.085725 0.001800 NO RMS Displacement 0.019684 0.001200 NO Predicted change in Energy=-5.374427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094545 -1.414124 0.478969 2 6 0 0.097632 -0.597736 1.344719 3 8 0 1.271836 -0.542510 2.063483 4 6 0 2.428587 -0.056505 1.355722 5 6 0 6.175718 0.042703 2.465457 6 6 0 4.940381 0.249564 1.583150 7 6 0 3.650715 -0.263414 2.237377 8 6 0 -0.932495 0.374005 1.867491 9 1 0 -1.875679 0.254815 1.332248 10 1 0 -1.083746 0.201961 2.938882 11 1 0 -0.567778 1.402169 1.759122 12 1 0 2.288565 1.010991 1.128303 13 1 0 2.530107 -0.599904 0.407695 14 1 0 3.740909 -1.333841 2.462354 15 1 0 3.486131 0.247404 3.195219 16 1 0 4.833097 1.318547 1.350289 17 1 0 5.089511 -0.259482 0.620671 18 1 0 7.081132 0.417687 1.975545 19 1 0 6.071581 0.567902 3.422607 20 1 0 6.330726 -1.020231 2.686028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205382 0.000000 3 O 2.266581 1.377834 0.000000 4 C 2.996334 2.392990 1.440555 0.000000 5 C 6.736815 6.213641 4.955009 3.909264 0.000000 6 C 5.416415 4.922091 3.783691 2.540573 1.532095 7 C 4.294543 3.678723 2.401499 1.521093 2.553697 8 C 2.414034 1.509548 2.395306 3.426969 7.141009 9 H 2.585707 2.149641 3.328255 4.315573 8.133520 10 H 3.105063 2.139281 2.620940 3.861305 7.276627 11 H 3.129576 2.148050 2.694177 3.356883 6.915330 12 H 3.461507 2.726724 2.078862 1.100398 4.223212 13 H 2.748969 2.606713 2.080426 1.097426 4.235305 14 H 4.318676 3.881291 2.623285 2.139722 2.796995 15 H 4.791652 3.952282 2.609194 2.143481 2.794339 16 H 5.701609 5.108503 4.081024 2.769922 2.161945 17 H 5.312976 5.055444 4.091021 2.768035 2.162036 18 H 7.555501 7.085075 5.888771 4.717543 1.095628 19 H 7.114390 6.431516 5.110556 4.234774 1.096729 20 H 6.805172 6.389762 5.119389 4.233813 1.096589 6 7 8 9 10 6 C 0.000000 7 C 1.534404 0.000000 8 C 5.881072 4.642083 0.000000 9 H 6.820678 5.623953 1.091003 0.000000 10 H 6.174980 4.808722 1.095606 1.791989 0.000000 11 H 5.630211 4.560546 1.096304 1.791437 1.760271 12 H 2.796210 2.170163 3.365617 4.237254 3.912186 13 H 2.812954 2.171802 3.881896 4.582171 4.484398 14 H 2.172304 1.097526 5.011118 5.945336 5.085574 15 H 2.171086 1.097946 4.615533 5.676242 4.577286 16 H 1.099299 2.165076 5.865297 6.792609 6.227313 17 H 1.098969 2.164229 6.182267 7.020307 6.610305 18 H 2.182900 3.507166 8.014474 8.981359 8.224341 19 H 2.182786 2.820718 7.177260 8.223537 7.180989 20 H 2.182150 2.820730 7.440986 8.414484 7.518781 11 12 13 14 15 11 H 0.000000 12 H 2.951211 0.000000 13 H 3.928300 1.781180 0.000000 14 H 5.152190 3.063860 2.495261 0.000000 15 H 4.453092 2.507863 3.066301 1.761346 0.000000 16 H 5.416972 2.572647 3.142086 3.076479 2.522981 17 H 6.005170 3.117225 2.590713 2.522850 3.075071 18 H 7.715041 4.902910 4.919906 3.802883 3.800083 19 H 6.895235 4.446501 4.795363 3.157649 2.615144 20 H 7.369975 4.784500 4.451088 2.618307 3.155613 16 17 18 19 20 16 H 0.000000 17 H 1.757346 0.000000 18 H 2.501230 2.502158 0.000000 19 H 2.528203 3.082187 1.770804 0.000000 20 H 3.081716 2.526867 1.770735 1.769709 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5829026 0.6954104 0.6654496 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0788954183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003668 0.003266 0.000310 Rot= 0.999998 -0.001907 -0.000103 -0.000312 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.317112605 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002801876 0.004291978 -0.004745868 2 6 -0.003559976 -0.008748204 0.006213775 3 8 -0.000463529 0.009484325 0.000015555 4 6 0.001162200 -0.005090607 -0.001551930 5 6 -0.000001185 -0.000009885 0.000008899 6 6 -0.000006916 0.000010500 -0.000014158 7 6 0.000013331 0.000007878 0.000006869 8 6 0.000012559 0.000043917 0.000117115 9 1 0.000024141 -0.000011759 -0.000013921 10 1 -0.000006195 0.000012938 -0.000021032 11 1 0.000013111 0.000011881 -0.000005022 12 1 0.000024454 -0.000000885 -0.000005954 13 1 -0.000018708 0.000002386 -0.000007466 14 1 0.000019916 0.000006944 -0.000004678 15 1 -0.000017152 0.000003831 0.000001223 16 1 0.000003425 -0.000006138 0.000003603 17 1 -0.000007787 -0.000000521 0.000006201 18 1 0.000009217 -0.000007400 0.000002382 19 1 -0.000011456 0.000003329 -0.000008337 20 1 0.000008673 -0.000004507 0.000002745 ------------------------------------------------------------------- Cartesian Forces: Max 0.009484325 RMS 0.002222882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008308123 RMS 0.001106054 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.38D-05 DEPred=-5.37D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 5.5848D-01 2.3310D-01 Trust test= 1.00D+00 RLast= 7.77D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00188 0.00235 0.00239 0.00275 Eigenvalues --- 0.03411 0.03478 0.03670 0.04179 0.04727 Eigenvalues --- 0.05268 0.05396 0.05441 0.06228 0.06304 Eigenvalues --- 0.06665 0.08267 0.08581 0.11161 0.11571 Eigenvalues --- 0.12487 0.13215 0.13722 0.15518 0.15744 Eigenvalues --- 0.15859 0.16046 0.16248 0.17568 0.19941 Eigenvalues --- 0.21537 0.22192 0.24088 0.25982 0.28119 Eigenvalues --- 0.29437 0.31582 0.32949 0.33970 0.34331 Eigenvalues --- 0.34532 0.34673 0.34789 0.34801 0.34814 Eigenvalues --- 0.34839 0.34855 0.34952 0.35037 0.35149 Eigenvalues --- 0.37414 0.44313 0.892971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27407712D-07 EMin= 1.41101856D-03 Quartic linear search produced a step of 0.01496. Iteration 1 RMS(Cart)= 0.00130412 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27784 0.00006 -0.00001 0.00005 0.00003 2.27788 R2 2.60373 -0.00002 0.00004 0.00004 0.00008 2.60380 R3 2.85263 0.00003 -0.00000 0.00003 0.00003 2.85266 R4 2.72225 -0.00000 -0.00002 -0.00006 -0.00008 2.72218 R5 2.87445 0.00001 -0.00000 0.00004 0.00004 2.87449 R6 2.07945 -0.00000 0.00001 0.00001 0.00002 2.07947 R7 2.07383 0.00000 0.00001 0.00000 0.00001 2.07385 R8 2.89524 0.00001 -0.00000 0.00005 0.00005 2.89529 R9 2.07044 0.00000 -0.00000 0.00001 0.00001 2.07045 R10 2.07252 -0.00000 -0.00000 -0.00001 -0.00001 2.07251 R11 2.07225 0.00001 -0.00000 0.00002 0.00002 2.07228 R12 2.89960 -0.00001 -0.00000 -0.00004 -0.00004 2.89957 R13 2.07737 -0.00001 0.00000 -0.00001 -0.00001 2.07736 R14 2.07675 -0.00001 0.00000 -0.00002 -0.00002 2.07673 R15 2.07402 -0.00001 -0.00000 -0.00002 -0.00002 2.07401 R16 2.07482 0.00001 -0.00000 0.00002 0.00002 2.07484 R17 2.06170 -0.00001 0.00000 -0.00002 -0.00001 2.06168 R18 2.07040 -0.00002 0.00000 -0.00009 -0.00009 2.07030 R19 2.07171 0.00002 -0.00000 0.00005 0.00005 2.07176 A1 2.13850 -0.00037 -0.00006 -0.00041 -0.00048 2.13802 A2 2.18453 0.00063 0.00005 0.00066 0.00071 2.18525 A3 1.95530 0.00005 0.00006 -0.00025 -0.00020 1.95510 A4 2.02811 0.00002 -0.00003 0.00015 0.00012 2.02823 A5 1.89073 -0.00004 -0.00000 -0.00009 -0.00010 1.89063 A6 1.90355 0.00004 0.00004 0.00016 0.00020 1.90375 A7 1.90885 -0.00000 0.00000 -0.00009 -0.00009 1.90876 A8 1.93263 -0.00001 -0.00001 -0.00014 -0.00015 1.93248 A9 1.93803 0.00003 -0.00001 0.00017 0.00016 1.93818 A10 1.88977 -0.00001 -0.00001 -0.00000 -0.00002 1.88975 A11 1.94186 0.00002 -0.00000 0.00011 0.00011 1.94197 A12 1.94054 -0.00002 0.00000 -0.00016 -0.00016 1.94038 A13 1.93980 0.00001 -0.00000 0.00010 0.00010 1.93990 A14 1.88054 0.00000 -0.00000 0.00001 0.00001 1.88055 A15 1.88061 -0.00001 0.00000 -0.00007 -0.00007 1.88054 A16 1.87765 0.00000 -0.00000 -0.00000 -0.00000 1.87765 A17 1.96819 -0.00003 0.00000 -0.00018 -0.00017 1.96802 A18 1.90919 0.00001 -0.00000 0.00009 0.00008 1.90927 A19 1.90965 0.00001 -0.00000 0.00005 0.00005 1.90969 A20 1.91069 0.00001 -0.00000 0.00011 0.00011 1.91080 A21 1.90987 0.00000 0.00000 -0.00011 -0.00010 1.90977 A22 1.85267 -0.00000 -0.00000 0.00005 0.00005 1.85272 A23 1.96351 0.00004 -0.00000 0.00022 0.00022 1.96372 A24 1.89390 0.00000 -0.00001 0.00005 0.00005 1.89395 A25 1.89857 -0.00003 -0.00000 -0.00015 -0.00015 1.89841 A26 1.92239 -0.00003 0.00001 -0.00025 -0.00024 1.92215 A27 1.92028 0.00000 0.00000 0.00010 0.00010 1.92039 A28 1.86215 0.00001 0.00000 0.00001 0.00001 1.86217 A29 1.92807 -0.00004 0.00001 -0.00020 -0.00019 1.92789 A30 1.90898 0.00003 -0.00002 0.00026 0.00024 1.90922 A31 1.92033 -0.00001 0.00001 -0.00026 -0.00024 1.92009 A32 1.92117 0.00001 -0.00001 0.00012 0.00011 1.92128 A33 1.91938 0.00001 0.00000 -0.00001 -0.00001 1.91937 A34 1.86488 -0.00000 -0.00001 0.00010 0.00009 1.86497 D1 1.25664 -0.00831 0.00000 0.00000 -0.00000 1.25664 D2 -1.98576 -0.00505 0.00043 0.00001 0.00044 -1.98531 D3 -0.02688 0.00163 -0.00000 0.00002 0.00002 -0.02686 D4 2.09039 0.00164 -0.00001 0.00021 0.00019 2.09058 D5 -2.14936 0.00165 -0.00002 0.00033 0.00031 -2.14906 D6 -3.06450 -0.00165 -0.00043 0.00008 -0.00036 -3.06485 D7 -0.94723 -0.00165 -0.00045 0.00027 -0.00018 -0.94741 D8 1.09621 -0.00164 -0.00046 0.00039 -0.00007 1.09614 D9 -2.99647 -0.00001 -0.00041 0.00227 0.00186 -2.99461 D10 1.18183 0.00001 -0.00042 0.00240 0.00198 1.18381 D11 -0.88188 0.00000 -0.00043 0.00237 0.00194 -0.87994 D12 -3.12193 -0.00002 -0.00005 -0.00014 -0.00020 -3.12213 D13 1.02972 -0.00001 -0.00006 -0.00001 -0.00007 1.02965 D14 -0.98980 -0.00000 -0.00005 0.00002 -0.00003 -0.98983 D15 -1.03522 -0.00001 -0.00001 -0.00008 -0.00010 -1.03532 D16 3.11643 0.00001 -0.00002 0.00005 0.00003 3.11646 D17 1.09691 0.00001 -0.00001 0.00008 0.00007 1.09698 D18 1.06478 -0.00001 -0.00005 -0.00007 -0.00012 1.06467 D19 -1.06674 0.00001 -0.00005 0.00006 0.00001 -1.06673 D20 -3.08626 0.00001 -0.00005 0.00010 0.00005 -3.08621 D21 -3.14099 -0.00000 0.00000 -0.00053 -0.00052 -3.14152 D22 -1.01040 -0.00000 0.00000 -0.00044 -0.00044 -1.01083 D23 1.01232 0.00001 0.00000 -0.00031 -0.00031 1.01201 D24 -1.04478 -0.00000 0.00000 -0.00055 -0.00055 -1.04533 D25 1.08582 -0.00000 0.00000 -0.00046 -0.00046 1.08536 D26 3.10853 0.00001 0.00000 -0.00033 -0.00033 3.10820 D27 1.04639 -0.00001 0.00000 -0.00059 -0.00058 1.04581 D28 -3.10620 -0.00000 0.00000 -0.00050 -0.00050 -3.10669 D29 -1.08348 0.00000 0.00000 -0.00037 -0.00036 -1.08385 D30 -3.14044 -0.00000 -0.00001 0.00050 0.00049 -3.13995 D31 -1.02512 0.00001 -0.00001 0.00054 0.00053 -1.02458 D32 1.02294 0.00000 -0.00000 0.00047 0.00047 1.02341 D33 1.01299 -0.00000 -0.00001 0.00043 0.00042 1.01342 D34 3.12832 0.00001 -0.00001 0.00047 0.00046 3.12878 D35 -1.10681 0.00000 -0.00000 0.00040 0.00040 -1.10641 D36 -1.01069 -0.00001 -0.00001 0.00036 0.00036 -1.01033 D37 1.10463 0.00000 -0.00001 0.00041 0.00040 1.10503 D38 -3.13050 -0.00000 -0.00000 0.00034 0.00033 -3.13016 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003803 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.652227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.093119 -1.416120 0.480592 2 6 0 0.097757 -0.598432 1.345428 3 8 0 1.271883 -0.541446 2.064257 4 6 0 2.428345 -0.055219 1.356258 5 6 0 6.175856 0.041728 2.465101 6 6 0 4.940468 0.250062 1.583164 7 6 0 3.650759 -0.262721 2.237411 8 6 0 -0.932857 0.373503 1.866926 9 1 0 -1.875800 0.253212 1.331521 10 1 0 -1.084291 0.202905 2.938472 11 1 0 -0.568403 1.401631 1.757110 12 1 0 2.288573 1.012441 1.129415 13 1 0 2.529288 -0.598176 0.407909 14 1 0 3.740893 -1.333242 2.461916 15 1 0 3.486423 0.247727 3.195505 16 1 0 4.833775 1.319263 1.351063 17 1 0 5.088977 -0.258466 0.620328 18 1 0 7.081562 0.416038 1.975202 19 1 0 6.072293 0.566726 3.422416 20 1 0 6.330003 -1.021414 2.685337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205400 0.000000 3 O 2.266336 1.377873 0.000000 4 C 2.996101 2.393081 1.440515 0.000000 5 C 6.735254 6.213434 4.954767 3.909318 0.000000 6 C 5.415610 4.922227 3.783709 2.540757 1.532122 7 C 4.293409 3.678608 2.401399 1.521112 2.553556 8 C 2.414504 1.509563 2.395193 3.426698 7.141546 9 H 2.586252 2.149516 3.328106 4.315253 8.133811 10 H 3.105614 2.139432 2.621043 3.861171 7.277348 11 H 3.129715 2.147907 2.693797 3.356128 6.916329 12 H 3.462851 2.727865 2.078979 1.100406 4.223424 13 H 2.747970 2.606010 2.080331 1.097432 4.235442 14 H 4.316499 3.880584 2.623182 2.139767 2.796354 15 H 4.790852 3.952446 2.608966 2.143394 2.794454 16 H 5.702134 5.109545 4.081416 2.770437 2.162027 17 H 5.311667 5.055059 4.090870 2.768007 2.162085 18 H 7.554252 7.085147 5.888725 4.717797 1.095634 19 H 7.113249 6.431684 5.110438 4.234877 1.096722 20 H 6.802440 6.388674 5.118661 4.233547 1.096602 6 7 8 9 10 6 C 0.000000 7 C 1.534385 0.000000 8 C 5.881471 4.642367 0.000000 9 H 6.820913 5.624027 1.090996 0.000000 10 H 6.175501 4.809261 1.095558 1.792013 0.000000 11 H 5.630633 4.560930 1.096328 1.791446 1.760313 12 H 2.796365 2.170079 3.365973 4.237839 3.912065 13 H 2.813276 2.171936 3.880636 4.580690 4.483686 14 H 2.172105 1.097516 5.011080 5.944903 5.086183 15 H 2.171151 1.097956 4.616381 5.676962 4.578154 16 H 1.099293 2.165137 5.866397 6.793765 6.228132 17 H 1.098959 2.164128 6.181898 7.019667 6.610287 18 H 2.183008 3.507119 8.015263 8.981936 8.225234 19 H 2.182693 2.820647 7.178370 8.224495 7.182149 20 H 2.182257 2.820390 7.440747 8.413839 7.518962 11 12 13 14 15 11 H 0.000000 12 H 2.950895 0.000000 13 H 3.926228 1.781180 0.000000 14 H 5.152312 3.063825 2.495447 0.000000 15 H 4.454446 2.507660 3.066326 1.761356 0.000000 16 H 5.418042 2.573193 3.142733 3.076389 2.522997 17 H 6.004510 3.117152 2.590855 2.522682 3.075053 18 H 7.716277 4.903447 4.920187 3.802229 3.800328 19 H 6.897039 4.446690 4.795533 3.157192 2.615334 20 H 7.370262 4.784414 4.450982 2.617373 3.155462 16 17 18 19 20 16 H 0.000000 17 H 1.757365 0.000000 18 H 2.501582 2.502207 0.000000 19 H 2.527992 3.082135 1.770808 0.000000 20 H 3.081843 2.527153 1.770706 1.769714 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5821273 0.6954670 0.6655150 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0829317298 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000171 -0.002055 0.000425 Rot= 1.000000 0.000262 -0.000012 -0.000026 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317112780 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002681629 0.004358242 -0.004713777 2 6 -0.003395156 -0.008772970 0.006213020 3 8 -0.000481356 0.009511130 0.000049937 4 6 0.001189847 -0.005099621 -0.001552579 5 6 -0.000000422 0.000005285 0.000004773 6 6 -0.000002456 -0.000005890 -0.000008222 7 6 0.000008393 0.000000475 0.000008024 8 6 -0.000000756 0.000011739 0.000010207 9 1 0.000000880 0.000000562 -0.000001423 10 1 -0.000001211 -0.000002039 -0.000002068 11 1 0.000002385 -0.000002705 -0.000000169 12 1 -0.000001288 -0.000002745 -0.000002971 13 1 -0.000000371 0.000000447 0.000000264 14 1 0.000001640 0.000000279 -0.000000689 15 1 -0.000004616 -0.000000217 -0.000001139 16 1 0.000008083 -0.000004176 0.000003963 17 1 -0.000000201 0.000000509 -0.000001839 18 1 0.000001134 -0.000000896 -0.000000398 19 1 -0.000002453 0.000001045 0.000000019 20 1 -0.000003706 0.000001548 -0.000004934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511130 RMS 0.002221215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008289929 RMS 0.001103416 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-07 DEPred=-1.65D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.08D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00191 0.00236 0.00240 0.00279 Eigenvalues --- 0.03427 0.03481 0.03693 0.04177 0.04710 Eigenvalues --- 0.05276 0.05399 0.05438 0.06219 0.06312 Eigenvalues --- 0.06652 0.08268 0.08622 0.11068 0.11272 Eigenvalues --- 0.12527 0.13253 0.13702 0.15444 0.15597 Eigenvalues --- 0.15860 0.16089 0.16259 0.17596 0.19614 Eigenvalues --- 0.21038 0.21910 0.23833 0.25960 0.28238 Eigenvalues --- 0.29434 0.31525 0.32893 0.33970 0.34295 Eigenvalues --- 0.34528 0.34693 0.34775 0.34801 0.34814 Eigenvalues --- 0.34833 0.34875 0.34950 0.35038 0.35139 Eigenvalues --- 0.37487 0.44414 0.892551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.55693127D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30891 0.69109 Iteration 1 RMS(Cart)= 0.00134309 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27788 0.00000 -0.00002 0.00002 -0.00000 2.27787 R2 2.60380 0.00000 -0.00005 0.00007 0.00002 2.60382 R3 2.85266 0.00001 -0.00002 0.00004 0.00002 2.85268 R4 2.72218 -0.00000 0.00005 -0.00006 -0.00001 2.72217 R5 2.87449 0.00001 -0.00002 0.00004 0.00001 2.87450 R6 2.07947 -0.00000 -0.00001 0.00001 0.00000 2.07947 R7 2.07385 -0.00000 -0.00001 0.00001 0.00000 2.07385 R8 2.89529 -0.00000 -0.00004 0.00002 -0.00002 2.89527 R9 2.07045 0.00000 -0.00001 0.00001 0.00000 2.07045 R10 2.07251 0.00000 0.00001 -0.00001 0.00000 2.07251 R11 2.07228 -0.00000 -0.00002 0.00001 -0.00001 2.07227 R12 2.89957 0.00000 0.00002 -0.00002 0.00000 2.89957 R13 2.07736 -0.00001 0.00001 -0.00003 -0.00002 2.07735 R14 2.07673 0.00000 0.00001 -0.00001 0.00000 2.07673 R15 2.07401 -0.00000 0.00001 -0.00001 0.00000 2.07401 R16 2.07484 -0.00000 -0.00001 0.00001 -0.00000 2.07484 R17 2.06168 0.00000 0.00001 -0.00001 -0.00000 2.06168 R18 2.07030 -0.00000 0.00006 -0.00006 0.00000 2.07031 R19 2.07176 -0.00000 -0.00003 0.00002 -0.00002 2.07174 A1 2.13802 -0.00024 0.00033 -0.00036 -0.00002 2.13799 A2 2.18525 0.00046 -0.00049 0.00057 0.00007 2.18532 A3 1.95510 0.00009 0.00014 -0.00017 -0.00004 1.95506 A4 2.02823 0.00000 -0.00009 0.00003 -0.00006 2.02818 A5 1.89063 -0.00001 0.00007 -0.00018 -0.00011 1.89051 A6 1.90375 0.00000 -0.00014 0.00021 0.00007 1.90382 A7 1.90876 0.00000 0.00006 -0.00004 0.00002 1.90878 A8 1.93248 0.00000 0.00010 -0.00008 0.00002 1.93250 A9 1.93818 0.00000 -0.00011 0.00018 0.00007 1.93825 A10 1.88975 -0.00000 0.00001 -0.00007 -0.00006 1.88969 A11 1.94197 0.00000 -0.00008 0.00010 0.00003 1.94200 A12 1.94038 -0.00000 0.00011 -0.00012 -0.00001 1.94037 A13 1.93990 -0.00001 -0.00007 0.00002 -0.00005 1.93985 A14 1.88055 0.00000 -0.00000 0.00002 0.00002 1.88057 A15 1.88054 0.00000 0.00005 -0.00005 0.00000 1.88054 A16 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A17 1.96802 -0.00001 0.00012 -0.00019 -0.00007 1.96795 A18 1.90927 -0.00000 -0.00006 -0.00002 -0.00007 1.90920 A19 1.90969 0.00001 -0.00003 0.00008 0.00005 1.90975 A20 1.91080 0.00001 -0.00008 0.00012 0.00004 1.91085 A21 1.90977 0.00000 0.00007 -0.00003 0.00004 1.90981 A22 1.85272 -0.00000 -0.00003 0.00005 0.00002 1.85273 A23 1.96372 0.00001 -0.00015 0.00022 0.00007 1.96380 A24 1.89395 -0.00000 -0.00003 0.00003 0.00000 1.89395 A25 1.89841 -0.00001 0.00011 -0.00016 -0.00006 1.89836 A26 1.92215 -0.00001 0.00017 -0.00022 -0.00005 1.92209 A27 1.92039 0.00000 -0.00007 0.00011 0.00004 1.92043 A28 1.86217 0.00000 -0.00001 -0.00000 -0.00001 1.86216 A29 1.92789 -0.00000 0.00013 -0.00014 -0.00001 1.92788 A30 1.90922 0.00000 -0.00016 0.00013 -0.00003 1.90919 A31 1.92009 -0.00000 0.00017 -0.00017 0.00000 1.92009 A32 1.92128 0.00000 -0.00008 0.00003 -0.00004 1.92124 A33 1.91937 0.00000 0.00000 0.00006 0.00007 1.91944 A34 1.86497 0.00000 -0.00007 0.00009 0.00002 1.86499 D1 1.25664 -0.00829 0.00000 0.00000 -0.00000 1.25664 D2 -1.98531 -0.00507 -0.00031 0.00041 0.00010 -1.98521 D3 -0.02686 0.00164 -0.00001 -0.00091 -0.00092 -0.02778 D4 2.09058 0.00164 -0.00013 -0.00087 -0.00100 2.08958 D5 -2.14906 0.00164 -0.00021 -0.00078 -0.00100 -2.15005 D6 -3.06485 -0.00164 0.00025 -0.00127 -0.00102 -3.06588 D7 -0.94741 -0.00164 0.00013 -0.00123 -0.00110 -0.94852 D8 1.09614 -0.00164 0.00005 -0.00115 -0.00110 1.09504 D9 -2.99461 -0.00000 -0.00129 -0.00066 -0.00195 -2.99656 D10 1.18381 -0.00000 -0.00137 -0.00057 -0.00194 1.18187 D11 -0.87994 -0.00000 -0.00134 -0.00058 -0.00192 -0.88186 D12 -3.12213 -0.00000 0.00014 -0.00043 -0.00029 -3.12242 D13 1.02965 -0.00000 0.00005 -0.00032 -0.00028 1.02938 D14 -0.98983 0.00000 0.00002 -0.00026 -0.00023 -0.99006 D15 -1.03532 -0.00000 0.00007 -0.00034 -0.00027 -1.03559 D16 3.11646 -0.00000 -0.00002 -0.00023 -0.00026 3.11621 D17 1.09698 0.00000 -0.00005 -0.00017 -0.00021 1.09677 D18 1.06467 -0.00000 0.00008 -0.00037 -0.00029 1.06438 D19 -1.06673 0.00000 -0.00001 -0.00026 -0.00027 -1.06700 D20 -3.08621 0.00000 -0.00003 -0.00019 -0.00023 -3.08644 D21 -3.14152 -0.00000 0.00036 -0.00028 0.00009 -3.14143 D22 -1.01083 -0.00000 0.00030 -0.00026 0.00004 -1.01079 D23 1.01201 -0.00000 0.00021 -0.00016 0.00005 1.01206 D24 -1.04533 0.00000 0.00038 -0.00026 0.00012 -1.04521 D25 1.08536 0.00000 0.00032 -0.00024 0.00008 1.08543 D26 3.10820 0.00000 0.00023 -0.00014 0.00008 3.10828 D27 1.04581 0.00000 0.00040 -0.00030 0.00010 1.04591 D28 -3.10669 0.00000 0.00034 -0.00029 0.00006 -3.10664 D29 -1.08385 -0.00000 0.00025 -0.00019 0.00006 -1.08378 D30 -3.13995 -0.00000 -0.00034 0.00018 -0.00016 -3.14011 D31 -1.02458 -0.00000 -0.00037 0.00022 -0.00015 -1.02473 D32 1.02341 -0.00000 -0.00032 0.00016 -0.00017 1.02324 D33 1.01342 0.00000 -0.00029 0.00024 -0.00005 1.01337 D34 3.12878 0.00000 -0.00032 0.00028 -0.00004 3.12875 D35 -1.10641 0.00000 -0.00027 0.00022 -0.00006 -1.10647 D36 -1.01033 -0.00000 -0.00025 0.00013 -0.00012 -1.01045 D37 1.10503 -0.00000 -0.00028 0.00017 -0.00010 1.10493 D38 -3.13016 -0.00000 -0.00023 0.00011 -0.00012 -3.13029 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005522 0.001800 NO RMS Displacement 0.001343 0.001200 NO Predicted change in Energy=-4.407871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094037 -1.414813 0.479206 2 6 0 0.097566 -0.598209 1.344902 3 8 0 1.272005 -0.542657 2.063353 4 6 0 2.428399 -0.056210 1.355406 5 6 0 6.175463 0.042428 2.465599 6 6 0 4.940449 0.249783 1.582928 7 6 0 3.650615 -0.262851 2.237048 8 6 0 -0.932261 0.373787 1.867863 9 1 0 -1.875178 0.255331 1.332001 10 1 0 -1.084166 0.201353 2.939049 11 1 0 -0.566773 1.401750 1.760032 12 1 0 2.288262 1.011294 1.128050 13 1 0 2.529803 -0.599496 0.407293 14 1 0 3.740950 -1.333208 2.462257 15 1 0 3.485801 0.248147 3.194767 16 1 0 4.833643 1.318794 1.350044 17 1 0 5.089499 -0.259395 0.620517 18 1 0 7.081312 0.416659 1.975902 19 1 0 6.071253 0.568037 3.422511 20 1 0 6.329782 -1.020525 2.686605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205398 0.000000 3 O 2.266329 1.377884 0.000000 4 C 2.996033 2.393043 1.440509 0.000000 5 C 6.736167 6.213470 4.954596 3.909315 0.000000 6 C 5.416191 4.922322 3.783682 2.540825 1.532112 7 C 4.294117 3.678660 2.401301 1.521119 2.553486 8 C 2.414555 1.509572 2.395177 3.426594 7.140506 9 H 2.586330 2.149515 3.328126 4.314902 8.132846 10 H 3.105347 2.139415 2.621438 3.861655 7.276787 11 H 3.130019 2.147909 2.693293 3.355656 6.913995 12 H 3.461552 2.727026 2.079022 1.100406 4.223514 13 H 2.748536 2.606701 2.080341 1.097434 4.235508 14 H 4.318134 3.881102 2.622934 2.139774 2.796290 15 H 4.791132 3.952019 2.608900 2.143357 2.794331 16 H 5.702017 5.109339 4.081553 2.770534 2.161956 17 H 5.312627 5.055583 4.090876 2.768176 2.162116 18 H 7.555133 7.085254 5.888632 4.717862 1.095635 19 H 7.113757 6.431292 5.110159 4.234736 1.096724 20 H 6.803934 6.388977 5.118389 4.233530 1.096598 6 7 8 9 10 6 C 0.000000 7 C 1.534385 0.000000 8 C 5.880926 4.641590 0.000000 9 H 6.820246 5.623345 1.090996 0.000000 10 H 6.175548 4.808996 1.095559 1.791987 0.000000 11 H 5.629199 4.559035 1.096320 1.791483 1.760320 12 H 2.796589 2.170098 3.365339 4.236426 3.912671 13 H 2.813291 2.171992 3.881550 4.581449 4.484632 14 H 2.172068 1.097517 5.010592 5.944899 5.085661 15 H 2.171181 1.097956 4.614730 5.675389 4.577355 16 H 1.099284 2.165163 5.865733 6.792611 6.228489 17 H 1.098960 2.164156 6.182102 7.019820 6.610750 18 H 2.183019 3.507081 8.014416 8.981055 8.224904 19 H 2.182675 2.820494 7.176620 8.222760 7.181101 20 H 2.182208 2.820303 7.439873 8.413330 7.518201 11 12 13 14 15 11 H 0.000000 12 H 2.950098 0.000000 13 H 3.927298 1.781145 0.000000 14 H 5.150688 3.063838 2.495614 0.000000 15 H 4.451137 2.507551 3.066340 1.761350 0.000000 16 H 5.416592 2.573481 3.142657 3.076379 2.523086 17 H 6.004274 3.117558 2.590980 2.522631 3.075095 18 H 7.714286 4.903649 4.920299 3.802183 3.800227 19 H 6.893642 4.446577 4.795471 3.157076 2.615102 20 H 7.368068 4.784482 4.451109 2.617280 3.155310 16 17 18 19 20 16 H 0.000000 17 H 1.757370 0.000000 18 H 2.501512 2.502287 0.000000 19 H 2.527930 3.082151 1.770823 0.000000 20 H 3.081759 2.527121 1.770705 1.769725 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5810743 0.6954977 0.6655181 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0843895765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000159 0.001435 -0.000381 Rot= 1.000000 -0.000227 0.000003 -0.000002 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317112823 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002669433 0.004362127 -0.004703542 2 6 -0.003376474 -0.008769130 0.006195342 3 8 -0.000488116 0.009509528 0.000065748 4 6 0.001192858 -0.005102528 -0.001556316 5 6 0.000004390 -0.000002634 0.000002170 6 6 -0.000004712 0.000003313 -0.000001307 7 6 0.000005292 0.000000327 -0.000001371 8 6 0.000000730 0.000002213 -0.000000463 9 1 -0.000000987 0.000000628 0.000000884 10 1 0.000000239 -0.000001169 0.000000737 11 1 -0.000000592 -0.000001093 -0.000000021 12 1 -0.000000833 -0.000001091 0.000001107 13 1 -0.000000073 -0.000000099 0.000000522 14 1 -0.000001436 -0.000000596 -0.000000594 15 1 0.000000657 0.000000303 -0.000001348 16 1 -0.000000084 0.000000453 -0.000001369 17 1 -0.000000470 0.000000238 0.000001384 18 1 0.000000059 -0.000000491 -0.000000022 19 1 -0.000000638 0.000000072 -0.000001565 20 1 0.000000756 -0.000000371 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509528 RMS 0.002219281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008280215 RMS 0.001102129 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.31D-08 DEPred=-4.41D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 4.29D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00139 0.00197 0.00236 0.00240 0.00284 Eigenvalues --- 0.03454 0.03484 0.03644 0.04177 0.04693 Eigenvalues --- 0.05275 0.05405 0.05438 0.06218 0.06310 Eigenvalues --- 0.06650 0.08269 0.08605 0.11058 0.11281 Eigenvalues --- 0.12528 0.13245 0.13674 0.15276 0.15583 Eigenvalues --- 0.15856 0.16100 0.16256 0.17598 0.19110 Eigenvalues --- 0.20910 0.22132 0.24049 0.25918 0.28357 Eigenvalues --- 0.29431 0.31468 0.33037 0.33970 0.34279 Eigenvalues --- 0.34515 0.34706 0.34775 0.34806 0.34815 Eigenvalues --- 0.34837 0.34914 0.34952 0.35039 0.35150 Eigenvalues --- 0.37685 0.44672 0.892881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.11027889D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00846 0.05041 -0.05886 Iteration 1 RMS(Cart)= 0.00007603 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27787 -0.00000 0.00000 -0.00000 -0.00000 2.27787 R2 2.60382 0.00000 0.00000 0.00000 0.00001 2.60383 R3 2.85268 0.00000 0.00000 0.00000 0.00000 2.85268 R4 2.72217 0.00000 -0.00000 0.00001 0.00000 2.72217 R5 2.87450 0.00000 0.00000 0.00000 0.00001 2.87450 R6 2.07947 -0.00000 0.00000 -0.00000 -0.00000 2.07946 R7 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 R8 2.89527 0.00001 0.00000 0.00001 0.00002 2.89529 R9 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R10 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 R11 2.07227 0.00000 0.00000 -0.00000 0.00000 2.07227 R12 2.89957 -0.00000 -0.00000 -0.00000 -0.00001 2.89956 R13 2.07735 0.00000 -0.00000 0.00000 0.00000 2.07735 R14 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 R15 2.07401 0.00000 -0.00000 0.00000 0.00000 2.07401 R16 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07483 R17 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R18 2.07031 0.00000 -0.00001 0.00001 0.00000 2.07031 R19 2.07174 -0.00000 0.00000 -0.00001 -0.00000 2.07174 A1 2.13799 -0.00023 -0.00003 0.00004 0.00001 2.13800 A2 2.18532 0.00045 0.00004 -0.00005 -0.00000 2.18531 A3 1.95506 0.00009 -0.00001 0.00001 -0.00001 1.95505 A4 2.02818 0.00000 0.00001 0.00000 0.00001 2.02819 A5 1.89051 0.00000 -0.00001 0.00001 0.00001 1.89052 A6 1.90382 -0.00000 0.00001 -0.00002 -0.00001 1.90381 A7 1.90878 -0.00000 -0.00001 0.00000 -0.00000 1.90878 A8 1.93250 0.00000 -0.00001 0.00001 0.00000 1.93250 A9 1.93825 -0.00000 0.00001 -0.00001 -0.00000 1.93825 A10 1.88969 0.00000 -0.00000 0.00001 0.00001 1.88970 A11 1.94200 0.00000 0.00001 -0.00000 0.00001 1.94200 A12 1.94037 -0.00000 -0.00001 -0.00000 -0.00001 1.94035 A13 1.93985 0.00000 0.00001 0.00000 0.00001 1.93986 A14 1.88057 0.00000 0.00000 -0.00000 -0.00000 1.88057 A15 1.88054 -0.00000 -0.00000 0.00000 -0.00000 1.88054 A16 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A17 1.96795 -0.00000 -0.00001 -0.00000 -0.00001 1.96794 A18 1.90920 0.00000 0.00000 0.00001 0.00001 1.90921 A19 1.90975 0.00000 0.00000 -0.00001 -0.00001 1.90974 A20 1.91085 0.00000 0.00001 0.00001 0.00001 1.91086 A21 1.90981 0.00000 -0.00001 -0.00000 -0.00001 1.90980 A22 1.85273 -0.00000 0.00000 -0.00000 0.00000 1.85274 A23 1.96380 0.00000 0.00001 0.00001 0.00002 1.96381 A24 1.89395 -0.00000 0.00000 -0.00002 -0.00001 1.89393 A25 1.89836 -0.00000 -0.00001 0.00000 -0.00000 1.89835 A26 1.92209 -0.00000 -0.00001 0.00002 0.00001 1.92210 A27 1.92043 -0.00000 0.00001 -0.00002 -0.00001 1.92042 A28 1.86216 0.00000 0.00000 0.00000 0.00000 1.86216 A29 1.92788 0.00000 -0.00001 0.00002 0.00001 1.92788 A30 1.90919 -0.00000 0.00001 -0.00003 -0.00001 1.90918 A31 1.92009 0.00000 -0.00001 0.00002 0.00000 1.92010 A32 1.92124 -0.00000 0.00001 -0.00001 -0.00001 1.92124 A33 1.91944 -0.00000 0.00000 0.00000 0.00000 1.91944 A34 1.86499 0.00000 0.00001 -0.00000 0.00001 1.86500 D1 1.25664 -0.00828 -0.00000 0.00000 -0.00000 1.25664 D2 -1.98521 -0.00507 0.00003 -0.00004 -0.00001 -1.98522 D3 -0.02778 0.00163 -0.00001 -0.00002 -0.00003 -0.02781 D4 2.08958 0.00163 0.00000 -0.00004 -0.00004 2.08953 D5 -2.15005 0.00163 0.00001 -0.00005 -0.00004 -2.15009 D6 -3.06588 -0.00163 -0.00003 0.00000 -0.00002 -3.06590 D7 -0.94852 -0.00163 -0.00002 -0.00002 -0.00003 -0.94855 D8 1.09504 -0.00163 -0.00001 -0.00002 -0.00003 1.09501 D9 -2.99656 0.00000 0.00009 0.00003 0.00012 -2.99644 D10 1.18187 -0.00000 0.00010 0.00002 0.00012 1.18199 D11 -0.88186 0.00000 0.00010 0.00002 0.00012 -0.88174 D12 -3.12242 0.00000 -0.00001 0.00001 -0.00000 -3.12242 D13 1.02938 -0.00000 -0.00001 -0.00000 -0.00001 1.02937 D14 -0.99006 0.00000 -0.00000 0.00000 -0.00000 -0.99006 D15 -1.03559 0.00000 -0.00001 -0.00000 -0.00001 -1.03560 D16 3.11621 -0.00000 -0.00000 -0.00002 -0.00002 3.11619 D17 1.09677 -0.00000 0.00000 -0.00001 -0.00001 1.09676 D18 1.06438 0.00000 -0.00001 0.00001 -0.00000 1.06438 D19 -1.06700 -0.00000 -0.00000 -0.00001 -0.00001 -1.06701 D20 -3.08644 0.00000 0.00000 -0.00000 -0.00000 -3.08644 D21 -3.14143 -0.00000 -0.00003 -0.00000 -0.00003 -3.14146 D22 -1.01079 0.00000 -0.00003 0.00001 -0.00002 -1.01081 D23 1.01206 0.00000 -0.00002 0.00001 -0.00001 1.01205 D24 -1.04521 -0.00000 -0.00003 -0.00001 -0.00004 -1.04525 D25 1.08543 -0.00000 -0.00003 0.00000 -0.00002 1.08541 D26 3.10828 0.00000 -0.00002 0.00000 -0.00002 3.10827 D27 1.04591 -0.00000 -0.00003 -0.00001 -0.00004 1.04587 D28 -3.10664 -0.00000 -0.00003 0.00000 -0.00002 -3.10666 D29 -1.08378 0.00000 -0.00002 0.00000 -0.00002 -1.08380 D30 -3.14011 0.00000 0.00003 0.00000 0.00003 -3.14008 D31 -1.02473 0.00000 0.00003 -0.00000 0.00003 -1.02470 D32 1.02324 0.00000 0.00003 0.00000 0.00003 1.02327 D33 1.01337 0.00000 0.00002 -0.00001 0.00001 1.01338 D34 3.12875 -0.00000 0.00003 -0.00002 0.00001 3.12876 D35 -1.10647 -0.00000 0.00002 -0.00001 0.00001 -1.10646 D36 -1.01045 -0.00000 0.00002 -0.00001 0.00001 -1.01044 D37 1.10493 -0.00000 0.00002 -0.00002 0.00001 1.10493 D38 -3.13029 -0.00000 0.00002 -0.00001 0.00001 -3.13028 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-9.316451D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2054 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3779 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4405 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0974 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.498 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.2095 -DE/DX = 0.0004 ! ! A3 A(3,2,8) 112.0168 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.2061 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3185 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.0808 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3652 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.7239 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.0537 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.2714 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2681 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1748 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1452 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7484 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.747 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5824 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7551 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.389 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4203 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4835 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4238 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1539 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5172 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5151 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7678 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1279 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0323 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6937 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4591 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.3884 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.0133 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.079 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9759 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8563 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.0 -DE/DX = -0.0083 ! ! D2 D(8,2,3,4) -113.7442 -DE/DX = -0.0051 ! ! D3 D(1,2,8,9) -1.5918 -DE/DX = 0.0016 ! ! D4 D(1,2,8,10) 119.7239 -DE/DX = 0.0016 ! ! D5 D(1,2,8,11) -123.189 -DE/DX = 0.0016 ! ! D6 D(3,2,8,9) -175.6617 -DE/DX = -0.0016 ! ! D7 D(3,2,8,10) -54.346 -DE/DX = -0.0016 ! ! D8 D(3,2,8,11) 62.7412 -DE/DX = -0.0016 ! ! D9 D(2,3,4,7) -171.6902 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 67.7162 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -50.527 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -178.9017 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.979 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.7263 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.3351 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.5456 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.8403 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.9845 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.1347 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -176.84 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9907 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9142 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9868 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8859 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1906 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0916 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9263 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -177.9972 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.0962 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9151 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7128 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6273 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0617 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2639 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3959 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8945 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3078 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01421553 RMS(Int)= 0.00405844 Iteration 2 RMS(Cart)= 0.00015747 RMS(Int)= 0.00405675 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405675 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405675 Iteration 1 RMS(Cart)= 0.00539154 RMS(Int)= 0.00153697 Iteration 2 RMS(Cart)= 0.00204295 RMS(Int)= 0.00170807 Iteration 3 RMS(Cart)= 0.00077342 RMS(Int)= 0.00184878 Iteration 4 RMS(Cart)= 0.00029271 RMS(Int)= 0.00191023 Iteration 5 RMS(Cart)= 0.00011077 RMS(Int)= 0.00193451 Iteration 6 RMS(Cart)= 0.00004191 RMS(Int)= 0.00194384 Iteration 7 RMS(Cart)= 0.00001586 RMS(Int)= 0.00194739 Iteration 8 RMS(Cart)= 0.00000600 RMS(Int)= 0.00194874 Iteration 9 RMS(Cart)= 0.00000227 RMS(Int)= 0.00194925 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00194944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.120005 -1.455613 0.513885 2 6 0 0.096399 -0.612674 1.348003 3 8 0 1.272281 -0.561360 2.064413 4 6 0 2.424236 -0.057946 1.361087 5 6 0 6.173473 0.044477 2.463619 6 6 0 4.935155 0.258379 1.587141 7 6 0 3.649765 -0.271132 2.236557 8 6 0 -0.918010 0.383562 1.855318 9 1 0 -1.867262 0.261535 1.331568 10 1 0 -1.061386 0.240412 2.932009 11 1 0 -0.542731 1.404424 1.717523 12 1 0 2.277695 1.012084 1.150203 13 1 0 2.526240 -0.586322 0.404638 14 1 0 3.746490 -1.344259 2.445378 15 1 0 3.484553 0.224468 3.202275 16 1 0 4.821961 1.330189 1.370672 17 1 0 5.084580 -0.235410 0.616795 18 1 0 7.076066 0.430981 1.977443 19 1 0 6.068784 0.555042 3.428598 20 1 0 6.334100 -1.020836 2.668205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205459 0.000000 3 O 2.267661 1.377888 0.000000 4 C 3.023969 2.393057 1.440519 0.000000 5 C 6.757189 6.213475 4.954603 3.909328 0.000000 6 C 5.444658 4.922346 3.783703 2.540842 1.532122 7 C 4.310657 3.678667 2.401311 1.521124 2.553482 8 C 2.412223 1.509596 2.394571 3.407316 7.125597 9 H 2.582655 2.149529 3.327304 4.303475 8.122935 10 H 3.100004 2.139461 2.615638 3.834889 7.252652 11 H 3.131654 2.147956 2.697945 3.326931 6.893004 12 H 3.499056 2.727089 2.079029 1.100414 4.223554 13 H 2.787510 2.606676 2.080358 1.097442 4.235519 14 H 4.323523 3.881058 2.622932 2.139777 2.796278 15 H 4.800307 3.952052 2.608908 2.143362 2.794334 16 H 5.737404 5.109419 4.081600 2.770576 2.161983 17 H 5.346699 5.055585 4.090900 2.768193 2.162124 18 H 7.581865 7.085278 5.888652 4.717887 1.095639 19 H 7.130175 6.431316 5.110166 4.234747 1.096732 20 H 6.818035 6.388931 5.118368 4.233527 1.096608 6 7 8 9 10 6 C 0.000000 7 C 1.534390 0.000000 8 C 5.860643 4.630176 0.000000 9 H 6.807218 5.616078 1.091002 0.000000 10 H 6.145527 4.789600 1.095588 1.792009 0.000000 11 H 5.598005 4.544657 1.096349 1.791519 1.760371 12 H 2.796620 2.170111 3.332380 4.216265 3.862612 13 H 2.813309 2.171999 3.861088 4.569564 4.465663 14 H 2.172084 1.097527 5.009101 5.944187 5.085632 15 H 2.171187 1.097964 4.606751 5.669465 4.553993 16 H 1.099294 2.165185 5.837657 6.774161 6.183781 17 H 1.098966 2.164162 6.160207 7.006138 6.584794 18 H 2.183031 3.507084 7.995149 8.968220 8.195464 19 H 2.182678 2.820493 7.163791 8.213678 7.154363 20 H 2.182232 2.820289 7.431434 8.407937 7.506900 11 12 13 14 15 11 H 0.000000 12 H 2.903547 0.000000 13 H 3.886556 1.781163 0.000000 14 H 5.146110 3.063852 2.495616 0.000000 15 H 4.451494 2.507557 3.066352 1.761365 0.000000 16 H 5.376405 2.573536 3.142701 3.076411 2.523102 17 H 5.963831 3.117590 2.590995 2.522647 3.075106 18 H 7.685129 4.903709 4.920319 3.802173 3.800240 19 H 6.881959 4.446608 4.795484 3.157074 2.615101 20 H 7.353671 4.784508 4.451105 2.617247 3.155302 16 17 18 19 20 16 H 0.000000 17 H 1.757384 0.000000 18 H 2.501546 2.502290 0.000000 19 H 2.527940 3.082159 1.770835 0.000000 20 H 3.081797 2.527148 1.770717 1.769740 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5667382 0.6948364 0.6655176 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0255803156 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007878 -0.046910 0.006184 Rot= 0.999987 0.005017 -0.000390 -0.000208 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316271600 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003905579 0.004669580 -0.004993611 2 6 -0.006016343 -0.009908875 0.008349679 3 8 0.000819516 0.008571932 -0.001067055 4 6 0.000906722 -0.004477803 -0.001136272 5 6 0.000005918 -0.000008662 0.000005301 6 6 0.000002233 0.000016810 -0.000000348 7 6 0.000084284 -0.000022134 -0.000045289 8 6 0.000171678 0.000966523 -0.000817687 9 1 0.000008717 0.000149755 -0.000065365 10 1 0.000152919 -0.000171263 -0.000102832 11 1 -0.000198508 0.000207206 0.000110297 12 1 0.000138975 0.000075894 -0.000111579 13 1 0.000081011 -0.000094216 -0.000078191 14 1 -0.000028092 0.000021827 -0.000012879 15 1 -0.000037296 0.000006950 -0.000028231 16 1 0.000003535 -0.000005627 0.000002424 17 1 0.000007059 -0.000002192 0.000000997 18 1 -0.000005738 -0.000001669 0.000001415 19 1 0.000000173 -0.000002805 -0.000008539 20 1 -0.000002340 0.000008770 -0.000002236 ------------------------------------------------------------------- Cartesian Forces: Max 0.009908875 RMS 0.002467915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008343775 RMS 0.001146634 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00139 0.00197 0.00236 0.00240 0.00284 Eigenvalues --- 0.03454 0.03484 0.03644 0.04177 0.04693 Eigenvalues --- 0.05275 0.05405 0.05438 0.06218 0.06310 Eigenvalues --- 0.06650 0.08269 0.08604 0.11058 0.11280 Eigenvalues --- 0.12528 0.13245 0.13671 0.15277 0.15582 Eigenvalues --- 0.15855 0.16100 0.16256 0.17598 0.19109 Eigenvalues --- 0.20905 0.22121 0.24044 0.25915 0.28357 Eigenvalues --- 0.29430 0.31467 0.33025 0.33970 0.34279 Eigenvalues --- 0.34514 0.34706 0.34775 0.34806 0.34815 Eigenvalues --- 0.34837 0.34914 0.34952 0.35039 0.35149 Eigenvalues --- 0.37673 0.44676 0.892881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.09756168D-04 EMin= 1.38650886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01915953 RMS(Int)= 0.00024543 Iteration 2 RMS(Cart)= 0.00035918 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002695 Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000402 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27799 -0.00051 0.00000 -0.00100 -0.00100 2.27699 R2 2.60383 0.00055 0.00000 0.00241 0.00241 2.60624 R3 2.85272 0.00037 0.00000 0.00023 0.00023 2.85295 R4 2.72219 0.00005 0.00000 -0.00099 -0.00099 2.72119 R5 2.87451 -0.00003 0.00000 0.00023 0.00023 2.87474 R6 2.07948 0.00008 0.00000 0.00043 0.00043 2.07991 R7 2.07387 0.00012 0.00000 0.00051 0.00051 2.07437 R8 2.89529 -0.00000 0.00000 0.00041 0.00041 2.89570 R9 2.07046 -0.00001 0.00000 -0.00004 -0.00004 2.07042 R10 2.07252 -0.00001 0.00000 -0.00008 -0.00008 2.07244 R11 2.07229 -0.00001 0.00000 -0.00001 -0.00001 2.07228 R12 2.89958 0.00001 0.00000 -0.00018 -0.00018 2.89940 R13 2.07736 -0.00001 0.00000 -0.00000 -0.00000 2.07736 R14 2.07675 0.00000 0.00000 -0.00012 -0.00012 2.07662 R15 2.07402 -0.00003 0.00000 -0.00005 -0.00005 2.07398 R16 2.07485 -0.00002 0.00000 -0.00012 -0.00012 2.07473 R17 2.06169 0.00001 0.00000 0.00004 0.00004 2.06173 R18 2.07036 -0.00010 0.00000 0.00015 0.00015 2.07051 R19 2.07180 0.00011 0.00000 -0.00014 -0.00014 2.07166 A1 2.14006 -0.00163 0.00000 -0.00386 -0.00400 2.13606 A2 2.18142 0.00120 0.00000 0.00373 0.00359 2.18501 A3 1.95428 0.00095 0.00000 0.00362 0.00348 1.95776 A4 2.02818 0.00029 0.00000 -0.00155 -0.00155 2.02663 A5 1.89051 -0.00003 0.00000 -0.00059 -0.00059 1.88992 A6 1.90381 0.00015 0.00000 0.00252 0.00252 1.90633 A7 1.90879 0.00001 0.00000 0.00009 0.00009 1.90887 A8 1.93250 -0.00007 0.00000 -0.00046 -0.00046 1.93204 A9 1.93825 -0.00006 0.00000 -0.00055 -0.00055 1.93769 A10 1.88970 0.00001 0.00000 -0.00092 -0.00092 1.88878 A11 1.94199 -0.00000 0.00000 0.00017 0.00017 1.94217 A12 1.94035 -0.00000 0.00000 -0.00039 -0.00039 1.93996 A13 1.93986 -0.00000 0.00000 0.00011 0.00011 1.93997 A14 1.88057 0.00000 0.00000 0.00004 0.00004 1.88061 A15 1.88054 0.00000 0.00000 0.00000 0.00000 1.88054 A16 1.87767 0.00000 0.00000 0.00008 0.00008 1.87775 A17 1.96793 -0.00001 0.00000 -0.00053 -0.00053 1.96740 A18 1.90921 0.00000 0.00000 0.00019 0.00019 1.90940 A19 1.90974 -0.00000 0.00000 -0.00012 -0.00012 1.90962 A20 1.91086 0.00000 0.00000 0.00053 0.00053 1.91139 A21 1.90980 0.00001 0.00000 -0.00011 -0.00011 1.90970 A22 1.85274 0.00000 0.00000 0.00007 0.00007 1.85281 A23 1.96381 0.00005 0.00000 0.00090 0.00090 1.96471 A24 1.89393 -0.00003 0.00000 -0.00073 -0.00074 1.89320 A25 1.89835 -0.00005 0.00000 -0.00057 -0.00057 1.89778 A26 1.92210 -0.00000 0.00000 0.00018 0.00018 1.92229 A27 1.92042 0.00001 0.00000 0.00007 0.00007 1.92050 A28 1.86216 0.00001 0.00000 0.00009 0.00009 1.86225 A29 1.92786 0.00009 0.00000 0.00085 0.00085 1.92870 A30 1.90919 -0.00043 0.00000 -0.00134 -0.00134 1.90785 A31 1.92010 0.00046 0.00000 0.00100 0.00100 1.92110 A32 1.92123 0.00012 0.00000 -0.00078 -0.00078 1.92045 A33 1.91945 -0.00023 0.00000 0.00026 0.00026 1.91971 A34 1.86500 -0.00002 0.00000 -0.00003 -0.00003 1.86497 D1 1.31947 -0.00834 0.00000 0.00000 0.00000 1.31947 D2 -1.94688 -0.00385 0.00000 0.02950 0.02941 -1.91746 D3 -0.04020 0.00219 0.00000 -0.00200 -0.00197 -0.04217 D4 2.07714 0.00212 0.00000 -0.00331 -0.00328 2.07386 D5 -2.16247 0.00210 0.00000 -0.00355 -0.00352 -2.16599 D6 -3.05351 -0.00220 0.00000 -0.03169 -0.03172 -3.08523 D7 -0.93618 -0.00227 0.00000 -0.03299 -0.03302 -0.96920 D8 1.10739 -0.00228 0.00000 -0.03323 -0.03327 1.07413 D9 -2.99644 -0.00003 0.00000 -0.02678 -0.02678 -3.02322 D10 1.18199 -0.00001 0.00000 -0.02736 -0.02736 1.15464 D11 -0.88175 -0.00011 0.00000 -0.02777 -0.02777 -0.90951 D12 -3.12242 -0.00006 0.00000 -0.00428 -0.00428 -3.12670 D13 1.02937 -0.00007 0.00000 -0.00459 -0.00459 1.02478 D14 -0.99006 -0.00005 0.00000 -0.00399 -0.00399 -0.99405 D15 -1.03560 0.00007 0.00000 -0.00184 -0.00184 -1.03744 D16 3.11619 0.00005 0.00000 -0.00214 -0.00214 3.11404 D17 1.09676 0.00008 0.00000 -0.00155 -0.00155 1.09521 D18 1.06438 -0.00001 0.00000 -0.00367 -0.00367 1.06071 D19 -1.06701 -0.00002 0.00000 -0.00398 -0.00398 -1.07099 D20 -3.08644 -0.00000 0.00000 -0.00338 -0.00338 -3.08983 D21 -3.14146 -0.00000 0.00000 -0.00098 -0.00098 3.14074 D22 -1.01081 0.00000 0.00000 -0.00053 -0.00053 -1.01134 D23 1.01205 -0.00000 0.00000 -0.00040 -0.00040 1.01164 D24 -1.04525 -0.00000 0.00000 -0.00108 -0.00108 -1.04633 D25 1.08541 0.00000 0.00000 -0.00063 -0.00063 1.08478 D26 3.10827 -0.00000 0.00000 -0.00050 -0.00050 3.10776 D27 1.04587 -0.00000 0.00000 -0.00118 -0.00118 1.04469 D28 -3.10666 0.00000 0.00000 -0.00072 -0.00072 -3.10738 D29 -1.08380 -0.00000 0.00000 -0.00060 -0.00060 -1.08440 D30 -3.14008 -0.00000 0.00000 0.00051 0.00051 -3.13957 D31 -1.02471 -0.00001 0.00000 0.00031 0.00031 -1.02439 D32 1.02327 0.00002 0.00000 0.00057 0.00057 1.02384 D33 1.01338 -0.00000 0.00000 0.00025 0.00025 1.01363 D34 3.12876 -0.00001 0.00000 0.00005 0.00005 3.12881 D35 -1.10645 0.00002 0.00000 0.00031 0.00031 -1.10614 D36 -1.01045 -0.00001 0.00000 -0.00007 -0.00007 -1.01052 D37 1.10493 -0.00001 0.00000 -0.00027 -0.00027 1.10466 D38 -3.13028 0.00001 0.00000 -0.00001 -0.00001 -3.13029 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.083407 0.001800 NO RMS Displacement 0.019198 0.001200 NO Predicted change in Energy=-5.583480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129852 -1.447865 0.502943 2 6 0 0.091466 -0.622533 1.352475 3 8 0 1.274081 -0.590825 2.061354 4 6 0 2.420681 -0.075801 1.358760 5 6 0 6.168529 0.055881 2.464506 6 6 0 4.929861 0.259435 1.585685 7 6 0 3.647608 -0.277126 2.235291 8 6 0 -0.904269 0.392555 1.859781 9 1 0 -1.847846 0.305672 1.319002 10 1 0 -1.069689 0.233747 2.931185 11 1 0 -0.499675 1.405206 1.747281 12 1 0 2.265553 0.992926 1.146235 13 1 0 2.529037 -0.603692 0.402435 14 1 0 3.751399 -1.348934 2.447345 15 1 0 3.477771 0.220179 3.199255 16 1 0 4.809990 1.329835 1.365871 17 1 0 5.083748 -0.236301 0.617105 18 1 0 7.069466 0.446162 1.978318 19 1 0 6.059215 0.569191 3.427467 20 1 0 6.335311 -1.007713 2.673037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204931 0.000000 3 O 2.265876 1.379165 0.000000 4 C 3.019968 2.392530 1.439993 0.000000 5 C 6.765988 6.215108 4.953421 3.909780 0.000000 6 C 5.448661 4.923650 3.783375 2.541626 1.532338 7 C 4.317507 3.680329 2.400477 1.521246 2.553131 8 C 2.414100 1.509719 2.398516 3.394949 7.106583 9 H 2.586957 2.150259 3.331850 4.285724 8.101657 10 H 3.099592 2.138649 2.632449 3.840706 7.255428 11 H 3.134511 2.148730 2.688679 3.297395 6.841055 12 H 3.479835 2.716412 2.080560 1.100640 4.224822 13 H 2.791491 2.616235 2.080167 1.097711 4.234746 14 H 4.342188 3.888638 2.619316 2.139321 2.795768 15 H 4.802855 3.948142 2.609366 2.143003 2.794106 16 H 5.732565 5.106505 4.083538 2.772122 2.162310 17 H 5.353741 5.060911 4.089633 2.769067 2.162178 18 H 7.589087 7.087050 5.888015 4.718845 1.095620 19 H 7.136239 6.429605 5.109736 4.234913 1.096690 20 H 6.833841 6.393580 5.115076 4.233216 1.096601 6 7 8 9 10 6 C 0.000000 7 C 1.534294 0.000000 8 C 5.842083 4.616175 0.000000 9 H 6.783110 5.601719 1.091022 0.000000 10 H 6.148629 4.795639 1.095668 1.791601 0.000000 11 H 5.551466 4.502039 1.096273 1.791637 1.760357 12 H 2.798154 2.170059 3.304144 4.173993 3.858269 13 H 2.812299 2.171913 3.860565 4.563349 4.477356 14 H 2.172115 1.097502 5.005323 5.946631 5.097241 15 H 2.171109 1.097900 4.585431 5.648438 4.555375 16 H 1.099292 2.165490 5.811643 6.736311 6.182414 17 H 1.098900 2.163952 6.147849 6.988089 6.590956 18 H 2.183331 3.506892 7.974796 8.942756 8.197495 19 H 2.182555 2.820174 7.139954 8.187593 7.154026 20 H 2.182496 2.819420 7.418468 8.397765 7.512782 11 12 13 14 15 11 H 0.000000 12 H 2.859671 0.000000 13 H 3.875227 1.780970 0.000000 14 H 5.113414 3.063484 2.496239 0.000000 15 H 4.396884 2.506292 3.066115 1.761350 0.000000 16 H 5.323880 2.576026 3.141573 3.076687 2.523378 17 H 5.928445 3.119808 2.589904 2.522476 3.074904 18 H 7.633154 4.906006 4.919460 3.801569 3.800267 19 H 6.822095 4.446959 4.794645 3.156874 2.614908 20 H 7.307273 4.785041 4.450460 2.616099 3.154388 16 17 18 19 20 16 H 0.000000 17 H 1.757378 0.000000 18 H 2.502239 2.502345 0.000000 19 H 2.527710 3.081961 1.770812 0.000000 20 H 3.082113 2.527518 1.770697 1.769751 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5356133 0.6958624 0.6664816 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0943626040 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004019 0.001702 0.000688 Rot= 0.999999 -0.001691 -0.000155 -0.000335 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.316326722 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002511199 0.003584577 -0.004198149 2 6 -0.003122018 -0.007259833 0.005487667 3 8 -0.000413599 0.008054261 0.000196981 4 6 0.001050252 -0.004375852 -0.001516188 5 6 -0.000078836 0.000053010 -0.000047575 6 6 0.000085628 -0.000087473 0.000017272 7 6 -0.000103042 0.000003386 0.000016366 8 6 0.000027788 -0.000032938 0.000050891 9 1 0.000017772 -0.000010170 -0.000008627 10 1 -0.000006786 0.000027775 -0.000006653 11 1 0.000001071 0.000026497 0.000007272 12 1 0.000010280 0.000018339 -0.000017178 13 1 -0.000008494 -0.000004147 -0.000007684 14 1 0.000028357 0.000012380 0.000009071 15 1 -0.000006440 -0.000007120 0.000034098 16 1 -0.000005651 -0.000012819 0.000024550 17 1 0.000013685 -0.000003997 -0.000043919 18 1 -0.000005096 0.000010710 -0.000012320 19 1 0.000022456 -0.000004101 0.000026339 20 1 -0.000018525 0.000007514 -0.000012214 ------------------------------------------------------------------- Cartesian Forces: Max 0.008054261 RMS 0.001901883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007226388 RMS 0.000962709 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.51D-05 DEPred=-5.58D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 5.5848D-01 2.4209D-01 Trust test= 9.87D-01 RLast= 8.07D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00198 0.00236 0.00240 0.00283 Eigenvalues --- 0.03451 0.03482 0.03666 0.04177 0.04691 Eigenvalues --- 0.05277 0.05404 0.05440 0.06218 0.06308 Eigenvalues --- 0.06648 0.08274 0.08601 0.11054 0.11281 Eigenvalues --- 0.12522 0.13252 0.13688 0.15233 0.15588 Eigenvalues --- 0.15858 0.16131 0.16257 0.17619 0.19162 Eigenvalues --- 0.20922 0.22090 0.24007 0.25871 0.28374 Eigenvalues --- 0.29423 0.31483 0.32923 0.33969 0.34280 Eigenvalues --- 0.34516 0.34700 0.34775 0.34806 0.34814 Eigenvalues --- 0.34837 0.34914 0.34951 0.35035 0.35146 Eigenvalues --- 0.37585 0.44882 0.893051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.16336915D-07 EMin= 1.39163347D-03 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00130302 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27699 0.00004 -0.00000 0.00006 0.00006 2.27705 R2 2.60624 -0.00011 0.00000 -0.00015 -0.00015 2.60609 R3 2.85295 -0.00001 0.00000 -0.00010 -0.00010 2.85286 R4 2.72119 -0.00004 -0.00000 -0.00015 -0.00015 2.72104 R5 2.87474 -0.00004 0.00000 -0.00012 -0.00012 2.87461 R6 2.07991 0.00002 0.00000 0.00006 0.00006 2.07997 R7 2.07437 0.00001 0.00000 0.00003 0.00003 2.07440 R8 2.89570 -0.00010 0.00000 -0.00032 -0.00032 2.89538 R9 2.07042 0.00000 -0.00000 0.00001 0.00001 2.07044 R10 2.07244 0.00002 -0.00000 0.00006 0.00006 2.07250 R11 2.07228 -0.00001 -0.00000 -0.00004 -0.00004 2.07224 R12 2.89940 0.00002 -0.00000 0.00008 0.00008 2.89948 R13 2.07736 -0.00002 -0.00000 -0.00004 -0.00004 2.07732 R14 2.07662 0.00004 -0.00000 0.00012 0.00012 2.07674 R15 2.07398 -0.00001 -0.00000 -0.00002 -0.00002 2.07396 R16 2.07473 0.00003 -0.00000 0.00007 0.00007 2.07480 R17 2.06173 -0.00001 0.00000 -0.00000 -0.00000 2.06173 R18 2.07051 -0.00001 0.00000 -0.00006 -0.00006 2.07045 R19 2.07166 0.00002 -0.00000 0.00008 0.00008 2.07174 A1 2.13606 -0.00035 -0.00000 -0.00054 -0.00054 2.13552 A2 2.18501 0.00049 0.00000 0.00041 0.00041 2.18542 A3 1.95776 0.00011 0.00000 0.00015 0.00015 1.95791 A4 2.02663 -0.00006 -0.00000 -0.00014 -0.00014 2.02650 A5 1.88992 -0.00001 -0.00000 0.00009 0.00009 1.89001 A6 1.90633 0.00002 0.00000 0.00014 0.00014 1.90647 A7 1.90887 -0.00001 0.00000 -0.00008 -0.00008 1.90879 A8 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A9 1.93769 0.00001 -0.00000 -0.00006 -0.00007 1.93763 A10 1.88878 -0.00001 -0.00000 -0.00008 -0.00008 1.88870 A11 1.94217 -0.00002 0.00000 -0.00016 -0.00016 1.94200 A12 1.93996 0.00005 -0.00000 0.00038 0.00038 1.94034 A13 1.93997 -0.00003 0.00000 -0.00023 -0.00023 1.93974 A14 1.88061 -0.00001 0.00000 -0.00001 -0.00001 1.88060 A15 1.88054 0.00002 0.00000 0.00005 0.00005 1.88060 A16 1.87775 -0.00001 0.00000 -0.00003 -0.00003 1.87771 A17 1.96740 0.00005 -0.00000 0.00033 0.00033 1.96773 A18 1.90940 -0.00002 0.00000 -0.00031 -0.00031 1.90909 A19 1.90962 -0.00001 -0.00000 0.00013 0.00013 1.90975 A20 1.91139 -0.00003 0.00000 -0.00043 -0.00043 1.91097 A21 1.90970 0.00000 -0.00000 0.00029 0.00029 1.90999 A22 1.85281 0.00001 0.00000 -0.00003 -0.00003 1.85277 A23 1.96471 -0.00010 0.00000 -0.00050 -0.00050 1.96420 A24 1.89320 0.00005 -0.00000 0.00029 0.00029 1.89349 A25 1.89778 0.00003 -0.00000 0.00019 0.00019 1.89798 A26 1.92229 0.00001 0.00000 -0.00008 -0.00008 1.92221 A27 1.92050 0.00004 0.00000 0.00019 0.00019 1.92069 A28 1.86225 -0.00002 0.00000 -0.00006 -0.00006 1.86218 A29 1.92870 -0.00004 0.00000 -0.00016 -0.00016 1.92855 A30 1.90785 0.00004 -0.00000 0.00035 0.00035 1.90820 A31 1.92110 0.00001 0.00000 -0.00005 -0.00005 1.92105 A32 1.92045 0.00000 -0.00000 0.00014 0.00014 1.92059 A33 1.91971 0.00000 0.00000 -0.00020 -0.00020 1.91952 A34 1.86497 -0.00002 -0.00000 -0.00007 -0.00007 1.86490 D1 1.31947 -0.00723 0.00000 0.00000 -0.00000 1.31947 D2 -1.91746 -0.00442 0.00001 0.00018 0.00019 -1.91727 D3 -0.04217 0.00142 -0.00000 0.00183 0.00182 -0.04034 D4 2.07386 0.00142 -0.00000 0.00213 0.00213 2.07599 D5 -2.16599 0.00143 -0.00000 0.00221 0.00221 -2.16378 D6 -3.08523 -0.00143 -0.00001 0.00170 0.00169 -3.08355 D7 -0.96920 -0.00142 -0.00001 0.00200 0.00199 -0.96721 D8 1.07413 -0.00142 -0.00001 0.00209 0.00207 1.07620 D9 -3.02322 -0.00000 -0.00001 0.00096 0.00095 -3.02227 D10 1.15464 -0.00000 -0.00001 0.00082 0.00081 1.15545 D11 -0.90951 0.00000 -0.00001 0.00088 0.00087 -0.90864 D12 -3.12670 -0.00001 -0.00000 0.00039 0.00038 -3.12632 D13 1.02478 0.00001 -0.00000 0.00061 0.00061 1.02540 D14 -0.99405 -0.00001 -0.00000 0.00043 0.00043 -0.99362 D15 -1.03744 -0.00000 -0.00000 0.00061 0.00061 -1.03683 D16 3.11404 0.00002 -0.00000 0.00084 0.00084 3.11488 D17 1.09521 0.00000 -0.00000 0.00065 0.00065 1.09586 D18 1.06071 -0.00001 -0.00000 0.00047 0.00047 1.06118 D19 -1.07099 0.00002 -0.00000 0.00070 0.00070 -1.07029 D20 -3.08983 -0.00000 -0.00000 0.00052 0.00051 -3.08931 D21 3.14074 0.00001 -0.00000 0.00111 0.00111 -3.14134 D22 -1.01134 -0.00001 -0.00000 0.00057 0.00057 -1.01077 D23 1.01164 -0.00002 -0.00000 0.00043 0.00043 1.01207 D24 -1.04633 0.00002 -0.00000 0.00125 0.00125 -1.04508 D25 1.08478 -0.00000 -0.00000 0.00070 0.00070 1.08548 D26 3.10776 -0.00001 -0.00000 0.00056 0.00056 3.10832 D27 1.04469 0.00002 -0.00000 0.00131 0.00131 1.04600 D28 -3.10738 0.00000 -0.00000 0.00076 0.00076 -3.10662 D29 -1.08440 -0.00001 -0.00000 0.00062 0.00062 -1.08378 D30 -3.13957 -0.00002 0.00000 -0.00080 -0.00080 -3.14037 D31 -1.02439 -0.00001 0.00000 -0.00083 -0.00083 -1.02522 D32 1.02384 -0.00001 0.00000 -0.00084 -0.00084 1.02301 D33 1.01363 -0.00000 0.00000 -0.00032 -0.00032 1.01331 D34 3.12881 0.00000 0.00000 -0.00035 -0.00035 3.12846 D35 -1.10614 0.00000 0.00000 -0.00036 -0.00036 -1.10650 D36 -1.01052 0.00000 -0.00000 -0.00020 -0.00020 -1.01072 D37 1.10466 0.00001 -0.00000 -0.00023 -0.00023 1.10443 D38 -3.13029 0.00001 -0.00000 -0.00024 -0.00024 -3.13053 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005541 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-2.369500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.128795 -1.448207 0.503384 2 6 0 0.091633 -0.622406 1.352736 3 8 0 1.273896 -0.590584 2.062044 4 6 0 2.420623 -0.075758 1.359673 5 6 0 6.168584 0.056138 2.464008 6 6 0 4.929467 0.259051 1.585968 7 6 0 3.647536 -0.278013 2.235896 8 6 0 -0.904281 0.392914 1.859070 9 1 0 -1.848085 0.304566 1.318925 10 1 0 -1.068955 0.236181 2.930860 11 1 0 -0.500388 1.405642 1.744349 12 1 0 2.266037 0.993148 1.147492 13 1 0 2.528655 -0.603333 0.403118 14 1 0 3.751526 -1.349964 2.447066 15 1 0 3.478050 0.218475 3.200388 16 1 0 4.808906 1.329499 1.366869 17 1 0 5.083227 -0.235998 0.616944 18 1 0 7.068788 0.447930 1.977663 19 1 0 6.059394 0.568224 3.427668 20 1 0 6.336566 -1.007507 2.671212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204963 0.000000 3 O 2.265498 1.379085 0.000000 4 C 3.019334 2.392293 1.439914 0.000000 5 C 6.764915 6.214875 4.953563 3.909496 0.000000 6 C 5.447268 4.923007 3.783084 2.541181 1.532168 7 C 4.316437 3.680085 2.400435 1.521180 2.553306 8 C 2.414330 1.509666 2.398525 3.394708 7.106671 9 H 2.587138 2.150099 3.331709 4.285811 8.101846 10 H 3.100597 2.138833 2.631983 3.839674 7.254815 11 H 3.134092 2.148680 2.689597 3.297701 6.842094 12 H 3.479987 2.716647 2.080614 1.100672 4.223869 13 H 2.790323 2.615572 2.080052 1.097726 4.234531 14 H 4.341019 3.888665 2.619838 2.139469 2.796350 15 H 4.802186 3.948255 2.609348 2.143119 2.794205 16 H 5.730806 5.105173 4.082435 2.771045 2.161917 17 H 5.352338 5.060308 4.089627 2.768895 2.162172 18 H 7.587755 7.086384 5.887818 4.718219 1.095628 19 H 7.135202 6.429395 5.109673 4.234616 1.096720 20 H 6.833343 6.394206 5.116203 4.233544 1.096582 6 7 8 9 10 6 C 0.000000 7 C 1.534338 0.000000 8 C 5.841670 4.616403 0.000000 9 H 6.782963 5.601971 1.091021 0.000000 10 H 6.147383 4.795066 1.095635 1.791662 0.000000 11 H 5.551853 4.503508 1.096316 1.791547 1.760317 12 H 2.797323 2.170027 3.304170 4.174869 3.856886 13 H 2.811892 2.171821 3.859709 4.562766 4.476277 14 H 2.172087 1.097490 5.005987 5.946917 5.097740 15 H 2.171315 1.097939 4.586326 5.649338 4.555021 16 H 1.099271 2.165198 5.810332 6.735600 6.179859 17 H 1.098965 2.164251 6.147248 6.987709 6.589879 18 H 2.183070 3.506942 7.974141 8.942321 8.196114 19 H 2.182701 2.820194 7.140308 8.188073 7.153352 20 H 2.182167 2.820025 7.419610 8.398733 7.513715 11 12 13 14 15 11 H 0.000000 12 H 2.859982 0.000000 13 H 3.874272 1.780958 0.000000 14 H 5.115266 3.063616 2.496116 0.000000 15 H 4.399702 2.506686 3.066177 1.761331 0.000000 16 H 5.323240 2.574382 3.140732 3.076426 2.523359 17 H 5.928135 3.119109 2.589691 2.522636 3.075276 18 H 7.633091 4.904372 4.919060 3.802234 3.800146 19 H 6.823897 4.446271 4.794431 3.157100 2.614827 20 H 7.309330 4.784720 4.450595 2.617240 3.155023 16 17 18 19 20 16 H 0.000000 17 H 1.757390 0.000000 18 H 2.501460 2.502352 0.000000 19 H 2.527875 3.082181 1.770836 0.000000 20 H 3.081664 2.527074 1.770722 1.769739 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5354173 0.6959727 0.6665886 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1105035622 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000226 -0.000627 0.000160 Rot= 1.000000 0.000098 0.000013 0.000011 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316326957 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002410865 0.003647305 -0.004191004 2 6 -0.003052927 -0.007373149 0.005451351 3 8 -0.000402730 0.008114947 0.000270420 4 6 0.001047915 -0.004396770 -0.001534610 5 6 -0.000016078 -0.000006556 -0.000020583 6 6 0.000021521 0.000018552 0.000021018 7 6 -0.000024457 -0.000009905 -0.000007275 8 6 -0.000006001 -0.000008791 0.000003616 9 1 0.000007474 -0.000001593 -0.000001998 10 1 -0.000002250 0.000004822 -0.000000139 11 1 0.000006334 0.000004705 0.000004671 12 1 0.000005583 0.000004703 0.000000656 13 1 -0.000003243 0.000001395 -0.000001961 14 1 0.000003141 -0.000000268 0.000005621 15 1 0.000004778 0.000001710 -0.000002639 16 1 -0.000006940 0.000008811 -0.000007666 17 1 -0.000004903 -0.000002864 0.000007238 18 1 0.000002058 -0.000001053 -0.000001586 19 1 0.000001065 -0.000001266 -0.000002858 20 1 0.000008795 -0.000004736 0.000007729 ------------------------------------------------------------------- Cartesian Forces: Max 0.008114947 RMS 0.001910308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007222024 RMS 0.000961620 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-07 DEPred=-2.37D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 6.39D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00142 0.00199 0.00236 0.00247 0.00285 Eigenvalues --- 0.03478 0.03643 0.03731 0.04175 0.04667 Eigenvalues --- 0.05263 0.05428 0.05442 0.06218 0.06312 Eigenvalues --- 0.06646 0.08240 0.08579 0.11052 0.11275 Eigenvalues --- 0.12479 0.13270 0.13659 0.14991 0.15577 Eigenvalues --- 0.15856 0.16036 0.16528 0.17313 0.18486 Eigenvalues --- 0.20960 0.21815 0.24007 0.25949 0.28205 Eigenvalues --- 0.29385 0.31427 0.32961 0.33968 0.34275 Eigenvalues --- 0.34494 0.34658 0.34775 0.34805 0.34816 Eigenvalues --- 0.34838 0.34947 0.35024 0.35129 0.35369 Eigenvalues --- 0.36955 0.43773 0.892461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.43421479D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.37760 0.62240 Iteration 1 RMS(Cart)= 0.00102436 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27705 0.00001 -0.00004 0.00005 0.00002 2.27707 R2 2.60609 -0.00002 0.00009 -0.00013 -0.00004 2.60605 R3 2.85286 -0.00000 0.00006 -0.00007 -0.00001 2.85284 R4 2.72104 0.00001 0.00009 -0.00008 0.00002 2.72106 R5 2.87461 -0.00001 0.00008 -0.00011 -0.00004 2.87458 R6 2.07997 0.00000 -0.00004 0.00005 0.00001 2.07998 R7 2.07440 0.00000 -0.00002 0.00002 0.00000 2.07441 R8 2.89538 -0.00001 0.00020 -0.00025 -0.00005 2.89533 R9 2.07044 0.00000 -0.00001 0.00001 0.00000 2.07044 R10 2.07250 -0.00000 -0.00003 0.00003 -0.00000 2.07250 R11 2.07224 0.00001 0.00002 -0.00000 0.00002 2.07226 R12 2.89948 0.00001 -0.00005 0.00008 0.00003 2.89951 R13 2.07732 0.00001 0.00003 0.00000 0.00003 2.07735 R14 2.07674 -0.00001 -0.00008 0.00006 -0.00001 2.07673 R15 2.07396 0.00000 0.00001 -0.00001 0.00001 2.07396 R16 2.07480 -0.00000 -0.00005 0.00004 -0.00000 2.07480 R17 2.06173 -0.00001 0.00000 -0.00001 -0.00001 2.06172 R18 2.07045 -0.00000 0.00004 -0.00002 0.00001 2.07046 R19 2.07174 0.00001 -0.00005 0.00005 -0.00000 2.07174 A1 2.13552 -0.00020 0.00034 -0.00036 -0.00002 2.13550 A2 2.18542 0.00038 -0.00025 0.00027 0.00001 2.18543 A3 1.95791 0.00007 -0.00009 0.00010 0.00001 1.95792 A4 2.02650 -0.00001 0.00009 -0.00021 -0.00012 2.02637 A5 1.89001 0.00001 -0.00005 0.00007 0.00002 1.89002 A6 1.90647 0.00000 -0.00009 0.00014 0.00005 1.90652 A7 1.90879 -0.00000 0.00005 -0.00006 -0.00001 1.90878 A8 1.93204 -0.00001 -0.00000 -0.00007 -0.00007 1.93197 A9 1.93763 0.00001 0.00004 0.00002 0.00006 1.93769 A10 1.88870 0.00000 0.00005 -0.00009 -0.00004 1.88866 A11 1.94200 -0.00000 0.00010 -0.00013 -0.00003 1.94198 A12 1.94034 -0.00000 -0.00024 0.00024 0.00001 1.94034 A13 1.93974 0.00002 0.00014 -0.00006 0.00009 1.93982 A14 1.88060 0.00000 0.00001 -0.00002 -0.00002 1.88058 A15 1.88060 -0.00001 -0.00003 0.00001 -0.00002 1.88058 A16 1.87771 -0.00001 0.00002 -0.00005 -0.00003 1.87768 A17 1.96773 0.00002 -0.00021 0.00031 0.00010 1.96783 A18 1.90909 0.00000 0.00019 -0.00010 0.00010 1.90919 A19 1.90975 -0.00001 -0.00008 0.00001 -0.00008 1.90967 A20 1.91097 -0.00001 0.00027 -0.00026 0.00001 1.91097 A21 1.90999 -0.00001 -0.00018 0.00006 -0.00012 1.90986 A22 1.85277 0.00000 0.00002 -0.00003 -0.00001 1.85276 A23 1.96420 -0.00002 0.00031 -0.00042 -0.00011 1.96409 A24 1.89349 0.00001 -0.00018 0.00026 0.00008 1.89357 A25 1.89798 0.00001 -0.00012 0.00017 0.00004 1.89802 A26 1.92221 0.00000 0.00005 -0.00003 0.00002 1.92223 A27 1.92069 0.00000 -0.00012 0.00009 -0.00003 1.92066 A28 1.86218 -0.00000 0.00004 -0.00004 -0.00000 1.86218 A29 1.92855 -0.00001 0.00010 -0.00015 -0.00005 1.92850 A30 1.90820 0.00001 -0.00022 0.00021 -0.00000 1.90819 A31 1.92105 -0.00000 0.00003 0.00003 0.00006 1.92111 A32 1.92059 0.00000 -0.00009 0.00003 -0.00006 1.92053 A33 1.91952 0.00000 0.00012 -0.00003 0.00009 1.91961 A34 1.86490 -0.00000 0.00005 -0.00009 -0.00004 1.86486 D1 1.31947 -0.00722 0.00000 0.00000 -0.00000 1.31947 D2 -1.91727 -0.00443 -0.00012 0.00016 0.00004 -1.91723 D3 -0.04034 0.00142 -0.00114 -0.00019 -0.00133 -0.04167 D4 2.07599 0.00143 -0.00132 -0.00011 -0.00143 2.07456 D5 -2.16378 0.00142 -0.00138 -0.00007 -0.00145 -2.16523 D6 -3.08355 -0.00143 -0.00105 -0.00032 -0.00137 -3.08492 D7 -0.96721 -0.00143 -0.00124 -0.00024 -0.00148 -0.96869 D8 1.07620 -0.00143 -0.00129 -0.00021 -0.00150 1.07471 D9 -3.02227 -0.00001 -0.00059 -0.00079 -0.00138 -3.02365 D10 1.15545 -0.00000 -0.00050 -0.00083 -0.00133 1.15411 D11 -0.90864 -0.00000 -0.00054 -0.00077 -0.00131 -0.90995 D12 -3.12632 0.00000 -0.00024 -0.00008 -0.00032 -3.12663 D13 1.02540 0.00000 -0.00038 0.00005 -0.00033 1.02507 D14 -0.99362 -0.00000 -0.00027 -0.00012 -0.00039 -0.99401 D15 -1.03683 0.00000 -0.00038 0.00010 -0.00028 -1.03712 D16 3.11488 0.00000 -0.00052 0.00022 -0.00030 3.11458 D17 1.09586 -0.00000 -0.00041 0.00005 -0.00036 1.09550 D18 1.06118 -0.00000 -0.00029 -0.00005 -0.00034 1.06083 D19 -1.07029 -0.00000 -0.00043 0.00008 -0.00036 -1.07065 D20 -3.08931 -0.00000 -0.00032 -0.00010 -0.00042 -3.08973 D21 -3.14134 -0.00000 -0.00069 0.00035 -0.00034 3.14151 D22 -1.01077 0.00000 -0.00035 0.00016 -0.00019 -1.01097 D23 1.01207 0.00000 -0.00026 0.00007 -0.00020 1.01187 D24 -1.04508 -0.00001 -0.00078 0.00040 -0.00038 -1.04546 D25 1.08548 -0.00000 -0.00044 0.00021 -0.00023 1.08525 D26 3.10832 0.00000 -0.00035 0.00011 -0.00023 3.10809 D27 1.04600 -0.00001 -0.00082 0.00046 -0.00035 1.04565 D28 -3.10662 0.00000 -0.00048 0.00027 -0.00021 -3.10683 D29 -1.08378 0.00000 -0.00039 0.00018 -0.00021 -1.08399 D30 -3.14037 0.00000 0.00050 -0.00020 0.00030 -3.14007 D31 -1.02522 0.00001 0.00051 -0.00017 0.00034 -1.02488 D32 1.02301 0.00001 0.00052 -0.00019 0.00033 1.02334 D33 1.01331 -0.00001 0.00020 -0.00010 0.00010 1.01341 D34 3.12846 -0.00000 0.00022 -0.00007 0.00014 3.12860 D35 -1.10650 -0.00000 0.00022 -0.00009 0.00013 -1.10637 D36 -1.01072 0.00000 0.00012 0.00005 0.00018 -1.01054 D37 1.10443 0.00000 0.00014 0.00008 0.00022 1.10465 D38 -3.13053 0.00000 0.00015 0.00007 0.00022 -3.13032 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004937 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-4.327550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.129192 -1.447306 0.502320 2 6 0 0.091579 -0.622258 1.352328 3 8 0 1.273885 -0.591451 2.061568 4 6 0 2.420661 -0.076453 1.359384 5 6 0 6.168455 0.056525 2.464020 6 6 0 4.929300 0.258958 1.585970 7 6 0 3.647369 -0.278000 2.236022 8 6 0 -0.903909 0.393053 1.859498 9 1 0 -1.847296 0.306369 1.318368 10 1 0 -1.069721 0.234595 2.930867 11 1 0 -0.499065 1.405646 1.746962 12 1 0 2.265846 0.992354 1.146831 13 1 0 2.529113 -0.604251 0.402998 14 1 0 3.751548 -1.349797 2.447891 15 1 0 3.477634 0.219063 3.200171 16 1 0 4.808587 1.329288 1.366307 17 1 0 5.083104 -0.236565 0.617202 18 1 0 7.068630 0.447961 1.977328 19 1 0 6.059401 0.569256 3.427349 20 1 0 6.336454 -1.006986 2.671949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204972 0.000000 3 O 2.265473 1.379064 0.000000 4 C 3.019197 2.392191 1.439924 0.000000 5 C 6.765363 6.214904 4.953651 3.909458 0.000000 6 C 5.447383 4.922873 3.783048 2.541085 1.532141 7 C 4.316876 3.680092 2.400440 1.521160 2.553383 8 C 2.414341 1.509660 2.398513 3.394601 7.106126 9 H 2.587120 2.150055 3.331695 4.285288 8.101062 10 H 3.100197 2.138831 2.632588 3.840452 7.255401 11 H 3.134529 2.148718 2.689000 3.297216 6.840330 12 H 3.479015 2.715997 2.080665 1.100679 4.223876 13 H 2.790555 2.615937 2.080052 1.097729 4.234294 14 H 4.342223 3.889081 2.619761 2.139512 2.796326 15 H 4.802539 3.948128 2.609570 2.143132 2.794433 16 H 5.730411 5.104791 4.082492 2.770983 2.161976 17 H 5.352301 5.060088 4.089289 2.768587 2.162089 18 H 7.587907 7.086271 5.887830 4.718101 1.095631 19 H 7.135896 6.429644 5.110163 4.234837 1.096717 20 H 6.834161 6.394364 5.116136 4.233457 1.096591 6 7 8 9 10 6 C 0.000000 7 C 1.534353 0.000000 8 C 5.841158 4.615866 0.000000 9 H 6.782044 5.601332 1.091015 0.000000 10 H 6.147975 4.795467 1.095643 1.791626 0.000000 11 H 5.550492 4.501862 1.096315 1.791600 1.760296 12 H 2.797267 2.169964 3.303695 4.173480 3.857847 13 H 2.811663 2.171846 3.860266 4.562903 4.477208 14 H 2.172119 1.097493 5.005698 5.946912 5.097862 15 H 2.171307 1.097937 4.585367 5.648334 4.555348 16 H 1.099286 2.165227 5.809680 6.734199 6.180672 17 H 1.098959 2.164170 6.146873 6.986906 6.590318 18 H 2.183028 3.506988 7.973599 8.941365 8.196799 19 H 2.182680 2.820461 7.139810 8.187354 7.154221 20 H 2.182212 2.820041 7.419100 8.398265 7.513986 11 12 13 14 15 11 H 0.000000 12 H 2.859317 0.000000 13 H 3.875021 1.780939 0.000000 14 H 5.113852 3.063616 2.496352 0.000000 15 H 4.397036 2.506514 3.066222 1.761328 0.000000 16 H 5.321832 2.574340 3.140468 3.076468 2.523310 17 H 5.927379 3.118925 2.589197 2.522647 3.075201 18 H 7.631529 4.904368 4.918625 3.802156 3.800394 19 H 6.821783 4.446441 4.794450 3.157260 2.615295 20 H 7.307579 4.784684 4.450414 2.617148 3.155166 16 17 18 19 20 16 H 0.000000 17 H 1.757389 0.000000 18 H 2.501575 2.502166 0.000000 19 H 2.527861 3.082115 1.770824 0.000000 20 H 3.081762 2.527137 1.770720 1.769725 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5348734 0.6960001 0.6666015 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1130662133 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000054 0.000979 -0.000257 Rot= 1.000000 -0.000161 0.000008 -0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316327001 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002404897 0.003657737 -0.004176922 2 6 -0.003053536 -0.007384863 0.005425213 3 8 -0.000387219 0.008118489 0.000284937 4 6 0.001038111 -0.004391434 -0.001534479 5 6 -0.000006167 0.000002294 -0.000004250 6 6 0.000008421 -0.000000743 0.000001146 7 6 -0.000005586 0.000000337 0.000000681 8 6 -0.000004346 -0.000001984 0.000000852 9 1 0.000000945 -0.000000168 0.000000794 10 1 0.000000254 0.000000684 0.000000034 11 1 0.000002370 0.000000371 0.000000503 12 1 0.000000353 0.000000795 0.000001751 13 1 -0.000001763 0.000000662 0.000000751 14 1 0.000002374 0.000000928 -0.000000563 15 1 -0.000000532 -0.000000541 -0.000000165 16 1 -0.000000492 -0.000000366 0.000000018 17 1 -0.000002505 -0.000000365 -0.000001193 18 1 0.000001384 -0.000000585 -0.000000041 19 1 0.000001311 -0.000000618 0.000000674 20 1 0.000001724 -0.000000629 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118489 RMS 0.001909453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007213991 RMS 0.000960536 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.44D-08 DEPred=-4.33D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.47D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00140 0.00202 0.00237 0.00250 0.00286 Eigenvalues --- 0.03479 0.03600 0.03756 0.04176 0.04650 Eigenvalues --- 0.05264 0.05429 0.05443 0.06205 0.06330 Eigenvalues --- 0.06644 0.08193 0.08457 0.11077 0.11305 Eigenvalues --- 0.12443 0.13239 0.13580 0.14724 0.15486 Eigenvalues --- 0.15850 0.16004 0.16523 0.17031 0.18317 Eigenvalues --- 0.20929 0.22063 0.24184 0.26019 0.28141 Eigenvalues --- 0.29357 0.31399 0.33223 0.33972 0.34270 Eigenvalues --- 0.34453 0.34661 0.34776 0.34804 0.34816 Eigenvalues --- 0.34838 0.34948 0.35034 0.35137 0.35338 Eigenvalues --- 0.37074 0.43765 0.891961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.48093590D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01079 -0.01933 0.00854 Iteration 1 RMS(Cart)= 0.00005690 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27707 0.00000 -0.00000 0.00000 0.00000 2.27707 R2 2.60605 -0.00000 0.00000 -0.00001 -0.00001 2.60605 R3 2.85284 -0.00000 0.00000 0.00000 0.00000 2.85285 R4 2.72106 0.00000 0.00000 0.00001 0.00001 2.72107 R5 2.87458 -0.00000 0.00000 -0.00001 -0.00001 2.87457 R6 2.07998 0.00000 -0.00000 0.00000 0.00000 2.07998 R7 2.07441 -0.00000 -0.00000 -0.00000 -0.00000 2.07440 R8 2.89533 -0.00000 0.00000 -0.00002 -0.00001 2.89531 R9 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07250 0.00000 -0.00000 0.00000 0.00000 2.07250 R11 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R12 2.89951 0.00000 -0.00000 0.00001 0.00001 2.89952 R13 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 R14 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 R15 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 R16 2.07480 -0.00000 -0.00000 0.00000 0.00000 2.07480 R17 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R18 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R19 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A1 2.13550 -0.00019 0.00000 0.00001 0.00002 2.13551 A2 2.18543 0.00037 -0.00000 -0.00001 -0.00002 2.18542 A3 1.95792 0.00007 -0.00000 -0.00000 -0.00000 1.95792 A4 2.02637 -0.00000 -0.00000 -0.00001 -0.00001 2.02636 A5 1.89002 0.00000 -0.00000 0.00002 0.00002 1.89004 A6 1.90652 -0.00000 -0.00000 -0.00001 -0.00001 1.90651 A7 1.90878 -0.00000 0.00000 -0.00001 -0.00001 1.90877 A8 1.93197 -0.00000 -0.00000 -0.00002 -0.00002 1.93195 A9 1.93769 0.00000 0.00000 0.00002 0.00002 1.93770 A10 1.88866 0.00000 0.00000 0.00001 0.00001 1.88866 A11 1.94198 0.00000 0.00000 0.00000 0.00000 1.94198 A12 1.94034 0.00000 -0.00000 0.00002 0.00001 1.94036 A13 1.93982 0.00000 0.00000 0.00001 0.00001 1.93984 A14 1.88058 -0.00000 -0.00000 -0.00001 -0.00001 1.88057 A15 1.88058 -0.00000 -0.00000 -0.00001 -0.00001 1.88056 A16 1.87768 -0.00000 -0.00000 -0.00001 -0.00001 1.87767 A17 1.96783 0.00000 -0.00000 0.00002 0.00002 1.96785 A18 1.90919 -0.00000 0.00000 -0.00001 -0.00000 1.90919 A19 1.90967 0.00000 -0.00000 0.00002 0.00002 1.90969 A20 1.91097 -0.00000 0.00000 -0.00002 -0.00001 1.91096 A21 1.90986 -0.00000 -0.00000 -0.00002 -0.00002 1.90984 A22 1.85276 0.00000 0.00000 -0.00000 -0.00000 1.85276 A23 1.96409 -0.00000 0.00000 -0.00002 -0.00002 1.96408 A24 1.89357 0.00000 -0.00000 0.00002 0.00002 1.89359 A25 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A26 1.92223 -0.00000 0.00000 -0.00002 -0.00002 1.92221 A27 1.92066 0.00000 -0.00000 0.00001 0.00001 1.92067 A28 1.86218 -0.00000 0.00000 0.00000 0.00000 1.86218 A29 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A30 1.90819 0.00000 -0.00000 0.00001 0.00001 1.90821 A31 1.92111 -0.00000 0.00000 -0.00002 -0.00002 1.92109 A32 1.92053 0.00000 -0.00000 0.00000 0.00000 1.92053 A33 1.91961 0.00000 0.00000 0.00001 0.00001 1.91962 A34 1.86486 0.00000 0.00000 -0.00000 -0.00000 1.86485 D1 1.31947 -0.00721 -0.00000 0.00000 -0.00000 1.31947 D2 -1.91723 -0.00442 -0.00000 0.00001 0.00001 -1.91722 D3 -0.04167 0.00142 -0.00003 -0.00003 -0.00006 -0.04173 D4 2.07456 0.00142 -0.00003 -0.00002 -0.00006 2.07450 D5 -2.16523 0.00142 -0.00003 -0.00003 -0.00007 -2.16530 D6 -3.08492 -0.00142 -0.00003 -0.00005 -0.00008 -3.08500 D7 -0.96869 -0.00142 -0.00003 -0.00004 -0.00007 -0.96876 D8 1.07471 -0.00142 -0.00003 -0.00005 -0.00008 1.07463 D9 -3.02365 -0.00000 -0.00002 0.00005 0.00003 -3.02363 D10 1.15411 0.00000 -0.00002 0.00007 0.00005 1.15416 D11 -0.90995 0.00000 -0.00002 0.00007 0.00005 -0.90990 D12 -3.12663 -0.00000 -0.00001 -0.00001 -0.00001 -3.12665 D13 1.02507 0.00000 -0.00001 0.00002 0.00001 1.02507 D14 -0.99401 0.00000 -0.00001 0.00000 -0.00001 -0.99402 D15 -1.03712 -0.00000 -0.00001 -0.00002 -0.00003 -1.03714 D16 3.11458 0.00000 -0.00001 0.00000 -0.00001 3.11458 D17 1.09550 -0.00000 -0.00001 -0.00001 -0.00002 1.09548 D18 1.06083 -0.00000 -0.00001 -0.00002 -0.00002 1.06081 D19 -1.07065 0.00000 -0.00001 0.00001 -0.00000 -1.07065 D20 -3.08973 -0.00000 -0.00001 -0.00001 -0.00002 -3.08975 D21 3.14151 -0.00000 -0.00001 0.00002 0.00000 3.14152 D22 -1.01097 -0.00000 -0.00001 0.00001 -0.00000 -1.01097 D23 1.01187 0.00000 -0.00001 0.00001 0.00000 1.01188 D24 -1.04546 -0.00000 -0.00001 0.00002 0.00001 -1.04545 D25 1.08525 -0.00000 -0.00001 0.00001 0.00000 1.08525 D26 3.10809 0.00000 -0.00001 0.00001 0.00001 3.10810 D27 1.04565 -0.00000 -0.00002 0.00002 0.00001 1.04566 D28 -3.10683 -0.00000 -0.00001 0.00001 0.00000 -3.10682 D29 -1.08399 0.00000 -0.00001 0.00002 0.00001 -1.08398 D30 -3.14007 -0.00000 0.00001 -0.00003 -0.00002 -3.14009 D31 -1.02488 -0.00000 0.00001 -0.00003 -0.00002 -1.02490 D32 1.02334 -0.00000 0.00001 -0.00003 -0.00002 1.02332 D33 1.01341 -0.00000 0.00000 -0.00003 -0.00002 1.01339 D34 3.12860 -0.00000 0.00000 -0.00002 -0.00002 3.12858 D35 -1.10637 -0.00000 0.00000 -0.00002 -0.00002 -1.10639 D36 -1.01054 0.00000 0.00000 -0.00001 -0.00000 -1.01054 D37 1.10465 0.00000 0.00000 -0.00000 0.00000 1.10465 D38 -3.13032 0.00000 0.00000 -0.00000 0.00000 -3.13032 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-7.472617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.205 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3791 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4399 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5212 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1007 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0977 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.3549 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.2161 -DE/DX = 0.0004 ! ! A3 A(3,2,8) 112.1808 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.1026 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2903 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2355 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3649 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.694 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.0213 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.2121 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.267 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1735 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1438 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7493 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7492 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5833 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7483 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3885 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4163 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4906 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4271 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1554 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5343 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4935 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7487 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1356 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0456 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6949 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4948 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.3315 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.0714 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.0383 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9855 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8485 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 75.6 -DE/DX = -0.0072 ! ! D2 D(8,2,3,4) -109.849 -DE/DX = -0.0044 ! ! D3 D(1,2,8,9) -2.3875 -DE/DX = 0.0014 ! ! D4 D(1,2,8,10) 118.8633 -DE/DX = 0.0014 ! ! D5 D(1,2,8,11) -124.0587 -DE/DX = 0.0014 ! ! D6 D(3,2,8,9) -176.7528 -DE/DX = -0.0014 ! ! D7 D(3,2,8,10) -55.5019 -DE/DX = -0.0014 ! ! D8 D(3,2,8,11) 61.5761 -DE/DX = -0.0014 ! ! D9 D(2,3,4,7) -173.2426 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 66.1257 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.1363 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.1429 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.732 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -56.9529 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.4224 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.4525 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.7677 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.7813 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.3438 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.0286 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9954 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9241 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9761 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9003 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1803 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0805 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9113 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0081 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1079 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9128 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7212 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.633 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0641 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2558 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3901 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8997 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2919 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01427499 RMS(Int)= 0.00406080 Iteration 2 RMS(Cart)= 0.00015669 RMS(Int)= 0.00405909 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00405909 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405909 Iteration 1 RMS(Cart)= 0.00542077 RMS(Int)= 0.00153973 Iteration 2 RMS(Cart)= 0.00205658 RMS(Int)= 0.00171123 Iteration 3 RMS(Cart)= 0.00077957 RMS(Int)= 0.00185244 Iteration 4 RMS(Cart)= 0.00029541 RMS(Int)= 0.00191420 Iteration 5 RMS(Cart)= 0.00011193 RMS(Int)= 0.00193864 Iteration 6 RMS(Cart)= 0.00004241 RMS(Int)= 0.00194805 Iteration 7 RMS(Cart)= 0.00001607 RMS(Int)= 0.00195163 Iteration 8 RMS(Cart)= 0.00000609 RMS(Int)= 0.00195299 Iteration 9 RMS(Cart)= 0.00000231 RMS(Int)= 0.00195350 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00195370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.156097 -1.486568 0.537741 2 6 0 0.090281 -0.636373 1.355408 3 8 0 1.274179 -0.609850 2.062154 4 6 0 2.416390 -0.078091 1.365012 5 6 0 6.166232 0.058581 2.462206 6 6 0 4.923750 0.267470 1.590403 7 6 0 3.646398 -0.286192 2.235471 8 6 0 -0.888951 0.402348 1.846640 9 1 0 -1.838918 0.312062 1.317739 10 1 0 -1.045011 0.273192 2.923422 11 1 0 -0.474610 1.407299 1.703894 12 1 0 2.255283 0.992963 1.169042 13 1 0 2.525235 -0.590780 0.400478 14 1 0 3.756921 -1.360488 2.430869 15 1 0 3.476446 0.195339 3.207443 16 1 0 4.796682 1.340324 1.387209 17 1 0 5.077720 -0.212557 0.613878 18 1 0 7.063025 0.462206 1.979226 19 1 0 6.056896 0.556135 3.433441 20 1 0 6.340533 -1.007019 2.653656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205037 0.000000 3 O 2.266751 1.379061 0.000000 4 C 3.047273 2.392186 1.439938 0.000000 5 C 6.786966 6.214913 4.953688 3.909455 0.000000 6 C 5.476276 4.922862 3.783068 2.541076 1.532136 7 C 4.333839 3.680096 2.400461 1.521159 2.553398 8 C 2.412115 1.509684 2.397941 3.374621 7.090325 9 H 2.583670 2.150060 3.330983 4.273417 8.090518 10 H 3.094898 2.138893 2.626820 3.812261 7.229163 11 H 3.136213 2.148753 2.693604 3.267890 6.818715 12 H 3.515874 2.716008 2.080678 1.100690 4.223846 13 H 2.830339 2.615907 2.080066 1.097735 4.234295 14 H 4.348740 3.889114 2.619812 2.139536 2.796341 15 H 4.811600 3.948150 2.609596 2.143137 2.794465 16 H 5.765669 5.104757 4.082494 2.770954 2.161979 17 H 5.387183 5.060043 4.089287 2.768566 2.162104 18 H 7.615204 7.086267 5.887862 4.718093 1.095637 19 H 7.152552 6.429681 5.110218 4.234847 1.096727 20 H 6.849326 6.394409 5.116205 4.233486 1.096602 6 7 8 9 10 6 C 0.000000 7 C 1.534367 0.000000 8 C 5.819909 4.603766 0.000000 9 H 6.768309 5.593642 1.091020 0.000000 10 H 6.115805 4.774463 1.095671 1.791652 0.000000 11 H 5.518549 4.487003 1.096349 1.791645 1.760342 12 H 2.797249 2.169956 3.270194 4.153097 3.806291 13 H 2.811652 2.171861 3.838536 4.549981 4.456271 14 H 2.172124 1.097501 5.003303 5.945577 5.096083 15 H 2.171338 1.097946 4.577262 5.642490 4.531037 16 H 1.099295 2.165238 5.780769 6.715157 6.133848 17 H 1.098969 2.164179 6.123640 6.972124 6.561842 18 H 2.183027 3.507008 7.953307 8.927749 8.165015 19 H 2.182690 2.820487 7.126456 8.177997 7.125816 20 H 2.182224 2.820077 7.409657 8.392142 7.500531 11 12 13 14 15 11 H 0.000000 12 H 2.812482 0.000000 13 H 3.832791 1.780957 0.000000 14 H 5.108326 3.063635 2.496395 0.000000 15 H 4.397766 2.506496 3.066242 1.761344 0.000000 16 H 5.281221 2.574289 3.140426 3.076478 2.523344 17 H 5.885613 3.118916 2.589164 2.522640 3.075229 18 H 7.601642 4.904334 4.918614 3.802173 3.800432 19 H 6.810021 4.446413 4.794466 3.157290 2.615334 20 H 7.292266 4.784692 4.450456 2.617179 3.155208 16 17 18 19 20 16 H 0.000000 17 H 1.757402 0.000000 18 H 2.501577 2.502183 0.000000 19 H 2.527876 3.082143 1.770836 0.000000 20 H 3.081782 2.527164 1.770727 1.769735 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5237393 0.6954021 0.6665373 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0622126086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008097 -0.045712 0.006140 Rot= 0.999988 0.004915 -0.000393 -0.000184 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315596902 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003594003 0.003934224 -0.004430685 2 6 -0.005608730 -0.008449141 0.007627415 3 8 0.000838523 0.007103136 -0.000952390 4 6 0.000756735 -0.003733162 -0.001086744 5 6 0.000003072 -0.000008379 0.000003053 6 6 0.000004673 0.000016515 0.000002435 7 6 0.000076579 -0.000021204 -0.000040986 8 6 0.000215541 0.000969536 -0.000837438 9 1 0.000022383 0.000149937 -0.000068853 10 1 0.000145594 -0.000185428 -0.000104849 11 1 -0.000205472 0.000214028 0.000105537 12 1 0.000135686 0.000070791 -0.000111026 13 1 0.000077385 -0.000083330 -0.000063169 14 1 -0.000024309 0.000020808 -0.000010284 15 1 -0.000034425 0.000006053 -0.000026201 16 1 0.000002934 -0.000005417 0.000002093 17 1 0.000006175 -0.000002005 0.000000800 18 1 -0.000005228 -0.000001933 0.000001593 19 1 0.000000188 -0.000003194 -0.000008624 20 1 -0.000001309 0.000008164 -0.000001678 ------------------------------------------------------------------- Cartesian Forces: Max 0.008449141 RMS 0.002155418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007204912 RMS 0.001000602 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.00202 0.00237 0.00250 0.00286 Eigenvalues --- 0.03479 0.03600 0.03756 0.04176 0.04650 Eigenvalues --- 0.05264 0.05429 0.05443 0.06205 0.06330 Eigenvalues --- 0.06644 0.08193 0.08457 0.11077 0.11305 Eigenvalues --- 0.12443 0.13239 0.13577 0.14724 0.15487 Eigenvalues --- 0.15848 0.16004 0.16523 0.17032 0.18317 Eigenvalues --- 0.20927 0.22050 0.24178 0.26015 0.28141 Eigenvalues --- 0.29356 0.31398 0.33210 0.33972 0.34270 Eigenvalues --- 0.34453 0.34660 0.34776 0.34804 0.34816 Eigenvalues --- 0.34838 0.34948 0.35034 0.35136 0.35337 Eigenvalues --- 0.37065 0.43767 0.891961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.09999640D-04 EMin= 1.40181386D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01911215 RMS(Int)= 0.00023438 Iteration 2 RMS(Cart)= 0.00034649 RMS(Int)= 0.00002720 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002720 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27719 -0.00050 0.00000 -0.00085 -0.00085 2.27634 R2 2.60605 0.00047 0.00000 0.00177 0.00177 2.60782 R3 2.85289 0.00038 0.00000 0.00030 0.00030 2.85319 R4 2.72109 0.00006 0.00000 -0.00087 -0.00087 2.72022 R5 2.87457 -0.00002 0.00000 0.00003 0.00003 2.87460 R6 2.08000 0.00007 0.00000 0.00049 0.00049 2.08049 R7 2.07442 0.00010 0.00000 0.00043 0.00043 2.07484 R8 2.89532 -0.00000 0.00000 -0.00013 -0.00013 2.89519 R9 2.07045 -0.00001 0.00000 0.00002 0.00002 2.07047 R10 2.07251 -0.00001 0.00000 0.00001 0.00001 2.07252 R11 2.07228 -0.00001 0.00000 -0.00000 -0.00000 2.07227 R12 2.89953 0.00001 0.00000 0.00014 0.00014 2.89967 R13 2.07737 -0.00001 0.00000 -0.00005 -0.00005 2.07732 R14 2.07675 0.00000 0.00000 0.00003 0.00003 2.07678 R15 2.07398 -0.00002 0.00000 -0.00011 -0.00011 2.07387 R16 2.07482 -0.00001 0.00000 -0.00005 -0.00005 2.07477 R17 2.06173 0.00000 0.00000 -0.00004 -0.00004 2.06169 R18 2.07052 -0.00010 0.00000 0.00008 0.00008 2.07060 R19 2.07180 0.00010 0.00000 -0.00003 -0.00003 2.07177 A1 2.13748 -0.00155 0.00000 -0.00365 -0.00380 2.13368 A2 2.18170 0.00108 0.00000 0.00323 0.00309 2.18479 A3 1.95719 0.00092 0.00000 0.00381 0.00367 1.96086 A4 2.02635 0.00033 0.00000 -0.00162 -0.00162 2.02473 A5 1.89003 -0.00003 0.00000 -0.00023 -0.00023 1.88980 A6 1.90651 0.00015 0.00000 0.00245 0.00245 1.90896 A7 1.90877 0.00001 0.00000 -0.00016 -0.00016 1.90861 A8 1.93195 -0.00007 0.00000 -0.00079 -0.00079 1.93116 A9 1.93770 -0.00005 0.00000 -0.00027 -0.00027 1.93743 A10 1.88866 0.00001 0.00000 -0.00092 -0.00092 1.88774 A11 1.94197 -0.00000 0.00000 0.00007 0.00007 1.94205 A12 1.94036 -0.00000 0.00000 0.00017 0.00017 1.94052 A13 1.93984 0.00000 0.00000 0.00010 0.00010 1.93994 A14 1.88058 0.00000 0.00000 -0.00008 -0.00008 1.88049 A15 1.88057 0.00000 0.00000 -0.00016 -0.00016 1.88041 A16 1.87767 0.00000 0.00000 -0.00012 -0.00012 1.87755 A17 1.96784 -0.00001 0.00000 0.00008 0.00008 1.96792 A18 1.90919 0.00000 0.00000 -0.00010 -0.00010 1.90909 A19 1.90969 -0.00000 0.00000 0.00026 0.00026 1.90995 A20 1.91096 0.00000 0.00000 -0.00008 -0.00008 1.91088 A21 1.90985 0.00000 0.00000 -0.00017 -0.00017 1.90968 A22 1.85276 0.00000 0.00000 0.00000 0.00000 1.85276 A23 1.96407 0.00005 0.00000 0.00011 0.00011 1.96418 A24 1.89359 -0.00002 0.00000 -0.00004 -0.00004 1.89356 A25 1.89802 -0.00004 0.00000 -0.00035 -0.00035 1.89767 A26 1.92221 -0.00000 0.00000 -0.00024 -0.00024 1.92197 A27 1.92067 0.00001 0.00000 0.00045 0.00045 1.92112 A28 1.86218 0.00001 0.00000 0.00007 0.00007 1.86225 A29 1.92847 0.00008 0.00000 0.00047 0.00047 1.92894 A30 1.90822 -0.00043 0.00000 -0.00082 -0.00082 1.90740 A31 1.92109 0.00048 0.00000 0.00090 0.00090 1.92199 A32 1.92053 0.00012 0.00000 -0.00066 -0.00066 1.91987 A33 1.91963 -0.00023 0.00000 0.00022 0.00022 1.91985 A34 1.86485 -0.00002 0.00000 -0.00013 -0.00013 1.86472 D1 1.38230 -0.00720 0.00000 0.00000 0.00000 1.38230 D2 -1.87880 -0.00316 0.00000 0.02980 0.02972 -1.84908 D3 -0.05412 0.00197 0.00000 -0.00142 -0.00139 -0.05552 D4 2.06210 0.00189 0.00000 -0.00248 -0.00245 2.05965 D5 -2.17768 0.00189 0.00000 -0.00261 -0.00258 -2.18026 D6 -3.07261 -0.00198 0.00000 -0.03156 -0.03159 -3.10420 D7 -0.95638 -0.00206 0.00000 -0.03262 -0.03264 -0.98903 D8 1.08701 -0.00206 0.00000 -0.03274 -0.03277 1.05424 D9 -3.02363 -0.00003 0.00000 -0.02601 -0.02600 -3.04963 D10 1.15416 -0.00001 0.00000 -0.02635 -0.02635 1.12781 D11 -0.90990 -0.00011 0.00000 -0.02657 -0.02657 -0.93647 D12 -3.12665 -0.00006 0.00000 -0.00411 -0.00411 -3.13075 D13 1.02508 -0.00007 0.00000 -0.00385 -0.00385 1.02123 D14 -0.99402 -0.00005 0.00000 -0.00372 -0.00372 -0.99774 D15 -1.03714 0.00007 0.00000 -0.00173 -0.00173 -1.03887 D16 3.11458 0.00005 0.00000 -0.00147 -0.00147 3.11311 D17 1.09548 0.00007 0.00000 -0.00134 -0.00134 1.09414 D18 1.06081 -0.00001 0.00000 -0.00360 -0.00360 1.05722 D19 -1.07065 -0.00002 0.00000 -0.00333 -0.00333 -1.07399 D20 -3.08975 -0.00000 0.00000 -0.00320 -0.00320 -3.09296 D21 3.14152 -0.00000 0.00000 0.00004 0.00004 3.14156 D22 -1.01097 0.00000 0.00000 -0.00007 -0.00007 -1.01104 D23 1.01188 -0.00000 0.00000 0.00002 0.00002 1.01190 D24 -1.04545 -0.00000 0.00000 0.00010 0.00010 -1.04535 D25 1.08525 0.00000 0.00000 -0.00002 -0.00002 1.08524 D26 3.10810 -0.00000 0.00000 0.00008 0.00008 3.10818 D27 1.04566 -0.00000 0.00000 0.00013 0.00013 1.04579 D28 -3.10682 0.00000 0.00000 0.00001 0.00001 -3.10681 D29 -1.08398 -0.00000 0.00000 0.00010 0.00010 -1.08387 D30 -3.14009 -0.00000 0.00000 -0.00048 -0.00048 -3.14057 D31 -1.02490 -0.00000 0.00000 -0.00062 -0.00062 -1.02552 D32 1.02332 0.00001 0.00000 -0.00042 -0.00042 1.02290 D33 1.01339 -0.00000 0.00000 -0.00035 -0.00035 1.01303 D34 3.12858 -0.00000 0.00000 -0.00050 -0.00050 3.12809 D35 -1.10638 0.00001 0.00000 -0.00029 -0.00029 -1.10668 D36 -1.01055 -0.00001 0.00000 -0.00021 -0.00021 -1.01076 D37 1.10465 -0.00001 0.00000 -0.00036 -0.00036 1.10429 D38 -3.13032 0.00001 0.00000 -0.00015 -0.00015 -3.13047 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.081643 0.001800 NO RMS Displacement 0.019145 0.001200 NO Predicted change in Energy=-5.580094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165899 -1.478768 0.527249 2 6 0 0.085524 -0.645781 1.360284 3 8 0 1.275509 -0.638857 2.059057 4 6 0 2.412811 -0.095891 1.363478 5 6 0 6.161056 0.070476 2.462412 6 6 0 4.917729 0.267854 1.589248 7 6 0 3.643858 -0.293164 2.235013 8 6 0 -0.874345 0.411499 1.850620 9 1 0 -1.817153 0.354939 1.304550 10 1 0 -1.052850 0.269229 2.922295 11 1 0 -0.431407 1.407314 1.731854 12 1 0 2.243908 0.974075 1.166663 13 1 0 2.527513 -0.607354 0.398716 14 1 0 3.761967 -1.366142 2.432876 15 1 0 3.469561 0.189324 3.205711 16 1 0 4.783064 1.339179 1.383044 17 1 0 5.075567 -0.213757 0.614106 18 1 0 7.055272 0.479208 1.978927 19 1 0 6.047605 0.569876 3.432230 20 1 0 6.343093 -0.993258 2.656998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204586 0.000000 3 O 2.264849 1.379998 0.000000 4 C 3.043250 2.391370 1.439478 0.000000 5 C 6.795246 6.216091 4.953223 3.909562 0.000000 6 C 5.479216 4.923145 3.782673 2.541240 1.532068 7 C 4.340087 3.681199 2.399905 1.521173 2.553474 8 C 2.413776 1.509841 2.401783 3.361569 7.070180 9 H 2.587145 2.150518 3.334887 4.254329 8.066807 10 H 3.094903 2.138462 2.644060 3.817594 7.231281 11 H 3.138636 2.149530 2.684667 3.238039 6.766196 12 H 3.497493 2.705557 2.082237 1.100950 4.223683 13 H 2.833787 2.624766 2.079721 1.097961 4.233312 14 H 4.367176 3.896871 2.617472 2.139479 2.796492 15 H 4.813860 3.943945 2.610472 2.142869 2.794774 16 H 5.758945 5.099751 4.083205 2.770904 2.161828 17 H 5.392658 5.063986 4.087669 2.768704 2.162247 18 H 7.621440 7.087009 5.887457 4.718258 1.095647 19 H 7.158455 6.427845 5.110728 4.234939 1.096731 20 H 6.865750 6.399951 5.115031 4.233861 1.096601 6 7 8 9 10 6 C 0.000000 7 C 1.534439 0.000000 8 C 5.799747 4.588950 0.000000 9 H 6.741460 5.577494 1.090999 0.000000 10 H 6.117584 4.779927 1.095716 1.791259 0.000000 11 H 5.471011 4.444387 1.096333 1.791752 1.760278 12 H 2.797614 2.169591 3.241572 4.110299 3.801008 13 H 2.810069 2.171849 3.836499 4.541219 4.467197 14 H 2.171966 1.097443 4.999442 5.946581 5.108467 15 H 2.171707 1.097920 4.555782 5.620604 4.531987 16 H 1.099269 2.165222 5.751999 6.673662 6.129599 17 H 1.098983 2.164125 6.109121 6.950519 6.566468 18 H 2.183027 3.507119 7.930943 8.898885 8.165517 19 H 2.182755 2.820668 7.102110 8.150316 7.125088 20 H 2.182236 2.820296 7.396958 8.380714 7.507611 11 12 13 14 15 11 H 0.000000 12 H 2.768474 0.000000 13 H 3.819863 1.780756 0.000000 14 H 5.076207 3.063399 2.497487 0.000000 15 H 4.344341 2.505149 3.066166 1.761321 0.000000 16 H 5.226569 2.574381 3.137739 3.076288 2.523801 17 H 5.848418 3.120025 2.587255 2.522193 3.075410 18 H 7.548031 4.904476 4.917142 3.802268 3.800836 19 H 6.750568 4.445703 4.793655 3.157691 2.615807 20 H 7.246550 4.784852 4.450552 2.617533 3.155436 16 17 18 19 20 16 H 0.000000 17 H 1.757394 0.000000 18 H 2.501510 2.502433 0.000000 19 H 2.527856 3.082331 1.770791 0.000000 20 H 3.081706 2.527381 1.770632 1.769657 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4931796 0.6965670 0.6676424 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1513034073 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004132 0.001566 0.000925 Rot= 0.999999 -0.001615 -0.000154 -0.000300 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315652485 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002211340 0.002900446 -0.003579179 2 6 -0.002831256 -0.005941350 0.004627040 3 8 -0.000242753 0.006647098 0.000343817 4 6 0.000831227 -0.003606398 -0.001406585 5 6 0.000053487 -0.000037299 0.000022687 6 6 -0.000085324 0.000031888 0.000004482 7 6 0.000055491 -0.000024600 -0.000012173 8 6 0.000077986 0.000046817 0.000032803 9 1 -0.000004698 0.000005809 -0.000007863 10 1 -0.000005418 -0.000007425 0.000001134 11 1 -0.000037634 0.000002656 0.000003510 12 1 -0.000005648 -0.000019531 -0.000013534 13 1 0.000007699 -0.000010361 -0.000002753 14 1 -0.000028176 -0.000019120 0.000009844 15 1 0.000016290 0.000004791 -0.000004865 16 1 0.000005363 0.000015927 -0.000011386 17 1 0.000024027 0.000004161 0.000020009 18 1 -0.000014620 0.000003758 -0.000006166 19 1 -0.000015820 0.000003642 -0.000016514 20 1 -0.000011563 -0.000000910 -0.000004308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006647098 RMS 0.001585914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006094551 RMS 0.000812097 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-05 DEPred=-5.58D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 5.5848D-01 2.3728D-01 Trust test= 9.96D-01 RLast= 7.91D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00203 0.00237 0.00250 0.00286 Eigenvalues --- 0.03479 0.03664 0.03746 0.04176 0.04651 Eigenvalues --- 0.05269 0.05427 0.05442 0.06190 0.06326 Eigenvalues --- 0.06642 0.08193 0.08459 0.11064 0.11315 Eigenvalues --- 0.12446 0.13241 0.13580 0.14729 0.15446 Eigenvalues --- 0.15857 0.15994 0.16517 0.17008 0.18318 Eigenvalues --- 0.20924 0.22028 0.24141 0.25962 0.28141 Eigenvalues --- 0.29362 0.31395 0.33075 0.33972 0.34270 Eigenvalues --- 0.34454 0.34652 0.34776 0.34803 0.34816 Eigenvalues --- 0.34838 0.34948 0.35032 0.35134 0.35341 Eigenvalues --- 0.37004 0.43795 0.891991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27825007D-07 EMin= 1.40163654D-03 Quartic linear search produced a step of 0.00749. Iteration 1 RMS(Cart)= 0.00108438 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27634 0.00001 -0.00001 0.00001 0.00000 2.27634 R2 2.60782 -0.00002 0.00001 0.00002 0.00004 2.60785 R3 2.85319 0.00002 0.00000 -0.00002 -0.00002 2.85317 R4 2.72022 -0.00003 -0.00001 -0.00017 -0.00017 2.72005 R5 2.87460 0.00000 0.00000 0.00004 0.00005 2.87464 R6 2.08049 -0.00002 0.00000 -0.00006 -0.00005 2.08044 R7 2.07484 0.00001 0.00000 0.00002 0.00003 2.07487 R8 2.89519 0.00001 -0.00000 0.00007 0.00007 2.89526 R9 2.07047 -0.00001 0.00000 -0.00002 -0.00002 2.07045 R10 2.07252 -0.00001 0.00000 -0.00003 -0.00003 2.07249 R11 2.07227 -0.00000 -0.00000 -0.00001 -0.00001 2.07227 R12 2.89967 -0.00003 0.00000 -0.00014 -0.00014 2.89953 R13 2.07732 0.00002 -0.00000 0.00005 0.00005 2.07736 R14 2.07678 -0.00002 0.00000 -0.00005 -0.00005 2.07673 R15 2.07387 0.00002 -0.00000 0.00005 0.00005 2.07392 R16 2.07477 -0.00000 -0.00000 -0.00002 -0.00002 2.07475 R17 2.06169 0.00001 -0.00000 0.00004 0.00004 2.06173 R18 2.07060 0.00000 0.00000 -0.00000 -0.00000 2.07060 R19 2.07177 -0.00001 -0.00000 -0.00005 -0.00005 2.07172 A1 2.13368 -0.00032 -0.00003 -0.00056 -0.00059 2.13308 A2 2.18479 0.00043 0.00002 0.00053 0.00055 2.18533 A3 1.96086 0.00009 0.00003 0.00001 0.00004 1.96090 A4 2.02473 0.00003 -0.00001 0.00023 0.00022 2.02495 A5 1.88980 -0.00003 -0.00000 -0.00012 -0.00013 1.88968 A6 1.90896 0.00001 0.00002 0.00008 0.00009 1.90905 A7 1.90861 0.00001 -0.00000 -0.00004 -0.00004 1.90857 A8 1.93116 0.00003 -0.00001 0.00029 0.00028 1.93144 A9 1.93743 -0.00001 -0.00000 -0.00021 -0.00022 1.93721 A10 1.88774 -0.00001 -0.00001 0.00001 0.00001 1.88775 A11 1.94205 -0.00001 0.00000 -0.00005 -0.00005 1.94199 A12 1.94052 -0.00002 0.00000 -0.00019 -0.00019 1.94033 A13 1.93994 -0.00001 0.00000 -0.00005 -0.00005 1.93989 A14 1.88049 0.00002 -0.00000 0.00007 0.00007 1.88057 A15 1.88041 0.00001 -0.00000 0.00013 0.00013 1.88054 A16 1.87755 0.00002 -0.00000 0.00010 0.00010 1.87765 A17 1.96792 -0.00003 0.00000 -0.00017 -0.00017 1.96775 A18 1.90909 0.00001 -0.00000 0.00010 0.00010 1.90920 A19 1.90995 -0.00002 0.00000 -0.00029 -0.00028 1.90967 A20 1.91088 0.00001 -0.00000 0.00024 0.00024 1.91112 A21 1.90968 0.00002 -0.00000 0.00010 0.00010 1.90978 A22 1.85276 -0.00000 0.00000 0.00002 0.00002 1.85278 A23 1.96418 0.00000 0.00000 0.00007 0.00007 1.96425 A24 1.89356 -0.00002 -0.00000 -0.00019 -0.00019 1.89336 A25 1.89767 0.00001 -0.00000 0.00006 0.00005 1.89772 A26 1.92197 0.00003 -0.00000 0.00033 0.00032 1.92229 A27 1.92112 -0.00002 0.00000 -0.00023 -0.00023 1.92090 A28 1.86225 -0.00000 0.00000 -0.00003 -0.00003 1.86221 A29 1.92894 -0.00001 0.00000 -0.00004 -0.00004 1.92890 A30 1.90740 -0.00001 -0.00001 -0.00011 -0.00012 1.90728 A31 1.92199 0.00005 0.00001 0.00032 0.00032 1.92232 A32 1.91987 -0.00000 -0.00000 -0.00006 -0.00007 1.91980 A33 1.91985 -0.00002 0.00000 -0.00017 -0.00017 1.91968 A34 1.86472 -0.00001 -0.00000 0.00008 0.00008 1.86480 D1 1.38230 -0.00609 0.00000 0.00000 -0.00000 1.38230 D2 -1.84908 -0.00373 0.00022 -0.00027 -0.00005 -1.84913 D3 -0.05552 0.00120 -0.00001 0.00004 0.00003 -0.05548 D4 2.05965 0.00119 -0.00002 -0.00014 -0.00015 2.05950 D5 -2.18026 0.00121 -0.00002 0.00008 0.00006 -2.18020 D6 -3.10420 -0.00120 -0.00024 0.00039 0.00015 -3.10404 D7 -0.98903 -0.00121 -0.00024 0.00021 -0.00003 -0.98906 D8 1.05424 -0.00119 -0.00025 0.00043 0.00018 1.05442 D9 -3.04963 0.00002 -0.00019 0.00165 0.00145 -3.04818 D10 1.12781 -0.00001 -0.00020 0.00133 0.00113 1.12894 D11 -0.93647 -0.00001 -0.00020 0.00129 0.00109 -0.93539 D12 -3.13075 0.00000 -0.00003 0.00026 0.00023 -3.13053 D13 1.02123 -0.00002 -0.00003 -0.00006 -0.00009 1.02114 D14 -0.99774 -0.00001 -0.00003 0.00005 0.00002 -0.99772 D15 -1.03887 0.00001 -0.00001 0.00044 0.00043 -1.03845 D16 3.11311 -0.00001 -0.00001 0.00012 0.00011 3.11322 D17 1.09414 -0.00000 -0.00001 0.00024 0.00023 1.09437 D18 1.05722 0.00002 -0.00003 0.00051 0.00048 1.05770 D19 -1.07399 -0.00000 -0.00002 0.00019 0.00017 -1.07382 D20 -3.09296 0.00000 -0.00002 0.00030 0.00028 -3.09268 D21 3.14156 -0.00000 0.00000 -0.00035 -0.00035 3.14121 D22 -1.01104 0.00001 -0.00000 -0.00007 -0.00007 -1.01111 D23 1.01190 0.00000 0.00000 -0.00015 -0.00015 1.01175 D24 -1.04535 -0.00000 0.00000 -0.00042 -0.00042 -1.04577 D25 1.08524 0.00000 -0.00000 -0.00015 -0.00015 1.08509 D26 3.10818 -0.00000 0.00000 -0.00023 -0.00023 3.10795 D27 1.04579 -0.00001 0.00000 -0.00045 -0.00045 1.04534 D28 -3.10681 0.00000 0.00000 -0.00018 -0.00018 -3.10699 D29 -1.08387 -0.00000 0.00000 -0.00026 -0.00026 -1.08413 D30 -3.14057 0.00001 -0.00000 0.00053 0.00053 -3.14005 D31 -1.02552 0.00001 -0.00000 0.00056 0.00055 -1.02497 D32 1.02290 0.00001 -0.00000 0.00057 0.00057 1.02347 D33 1.01303 0.00001 -0.00000 0.00034 0.00033 1.01337 D34 3.12809 0.00000 -0.00000 0.00036 0.00036 3.12845 D35 -1.10668 0.00000 -0.00000 0.00038 0.00038 -1.10630 D36 -1.01076 -0.00001 -0.00000 0.00012 0.00012 -1.01064 D37 1.10429 -0.00001 -0.00000 0.00015 0.00014 1.10444 D38 -3.13047 -0.00001 -0.00000 0.00016 0.00016 -3.13031 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002905 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-1.626932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.164626 -1.480237 0.528735 2 6 0 0.085688 -0.645972 1.360826 3 8 0 1.275674 -0.637690 2.059619 4 6 0 2.412792 -0.094877 1.363811 5 6 0 6.161234 0.069611 2.462161 6 6 0 4.917820 0.268345 1.589368 7 6 0 3.643997 -0.292683 2.235043 8 6 0 -0.874833 0.411196 1.850094 9 1 0 -1.817644 0.353402 1.304115 10 1 0 -1.053239 0.269734 2.921892 11 1 0 -0.432870 1.407296 1.730349 12 1 0 2.244017 0.975068 1.166928 13 1 0 2.527247 -0.606466 0.399069 14 1 0 3.761628 -1.365795 2.432616 15 1 0 3.470097 0.189604 3.205903 16 1 0 4.783689 1.339889 1.383827 17 1 0 5.075463 -0.212736 0.613961 18 1 0 7.055575 0.478042 1.978682 19 1 0 6.048173 0.568633 3.432201 20 1 0 6.342501 -0.994363 2.656133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204588 0.000000 3 O 2.264498 1.380016 0.000000 4 C 3.042968 2.391470 1.439387 0.000000 5 C 6.793870 6.215888 4.952880 3.909507 0.000000 6 C 5.478479 4.923181 3.782495 2.541254 1.532104 7 C 4.339053 3.681118 2.399742 1.521196 2.553296 8 C 2.414105 1.509830 2.401821 3.361705 7.070895 9 H 2.587647 2.150497 3.334916 4.254540 8.067472 10 H 3.095034 2.138364 2.644006 3.817582 7.231876 11 H 3.139057 2.149734 2.685053 3.238622 6.768099 12 H 3.498195 2.706243 2.082204 1.100922 4.223988 13 H 2.833102 2.624452 2.079624 1.097975 4.233119 14 H 4.365011 3.896076 2.617104 2.139377 2.796315 15 H 4.813191 3.944201 2.610341 2.142925 2.794596 16 H 5.759350 5.100528 4.083342 2.771300 2.161954 17 H 5.391878 5.063927 4.087653 2.768750 2.162051 18 H 7.620269 7.086923 5.887161 4.718234 1.095634 19 H 7.157294 6.427837 5.110377 4.234912 1.096714 20 H 6.863278 6.398976 5.114272 4.233412 1.096596 6 7 8 9 10 6 C 0.000000 7 C 1.534364 0.000000 8 C 5.800277 4.589495 0.000000 9 H 6.742038 5.577955 1.091020 0.000000 10 H 6.117939 4.780388 1.095715 1.791233 0.000000 11 H 5.472383 4.445840 1.096305 1.791637 1.760306 12 H 2.797702 2.169795 3.242205 4.111250 3.801223 13 H 2.810150 2.171725 3.836047 4.540763 4.466793 14 H 2.172156 1.097470 4.999380 5.946211 5.108551 15 H 2.171471 1.097912 4.556944 5.621729 4.532953 16 H 1.099293 2.165354 5.753151 6.675111 6.130302 17 H 1.098958 2.164114 6.109283 6.950665 6.566606 18 H 2.183010 3.506936 7.931732 8.899696 8.166144 19 H 2.182637 2.820481 7.103230 8.151451 7.125996 20 H 2.182231 2.819857 7.396973 8.380476 7.507699 11 12 13 14 15 11 H 0.000000 12 H 2.769475 0.000000 13 H 3.819665 1.780751 0.000000 14 H 5.077108 3.063454 2.497117 0.000000 15 H 4.346630 2.505523 3.066106 1.761314 0.000000 16 H 5.228490 2.574893 3.138403 3.076572 2.523616 17 H 5.849151 3.119894 2.587394 2.522541 3.075262 18 H 7.549967 4.904801 4.917021 3.802089 3.800647 19 H 6.753043 4.446151 4.793503 3.157447 2.615597 20 H 7.247806 4.784763 4.449827 2.617027 3.155111 16 17 18 19 20 16 H 0.000000 17 H 1.757405 0.000000 18 H 2.501620 2.502096 0.000000 19 H 2.527765 3.082074 1.770814 0.000000 20 H 3.081783 2.527210 1.770703 1.769708 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4931978 0.6966092 0.6676864 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1567076759 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000253 -0.001470 0.000308 Rot= 1.000000 0.000219 -0.000007 -0.000010 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315652649 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002090019 0.002950824 -0.003595554 2 6 -0.002676822 -0.005996487 0.004617121 3 8 -0.000288721 0.006692109 0.000413971 4 6 0.000859953 -0.003652215 -0.001423333 5 6 0.000019337 -0.000000476 0.000011788 6 6 -0.000014761 -0.000015735 -0.000006997 7 6 0.000008490 0.000014531 -0.000006452 8 6 0.000012480 0.000003453 0.000000159 9 1 -0.000001004 0.000001338 -0.000001351 10 1 -0.000003509 -0.000002552 0.000001544 11 1 -0.000003297 -0.000000632 0.000001196 12 1 0.000001987 0.000000266 -0.000003212 13 1 0.000004039 0.000000036 -0.000005664 14 1 -0.000002090 0.000003992 -0.000002821 15 1 -0.000002026 0.000000890 0.000005151 16 1 -0.000004022 -0.000004804 0.000004559 17 1 0.000005871 0.000002114 -0.000006573 18 1 -0.000002392 0.000001285 -0.000000789 19 1 0.000001890 -0.000000657 0.000001237 20 1 -0.000005421 0.000002718 -0.000003980 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692109 RMS 0.001589495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006084304 RMS 0.000810372 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-07 DEPred=-1.63D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.98D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00140 0.00206 0.00237 0.00250 0.00286 Eigenvalues --- 0.03480 0.03663 0.03868 0.04176 0.04646 Eigenvalues --- 0.05279 0.05430 0.05454 0.06145 0.06326 Eigenvalues --- 0.06637 0.08143 0.08414 0.10910 0.11279 Eigenvalues --- 0.12528 0.13238 0.13571 0.14595 0.15353 Eigenvalues --- 0.15857 0.15995 0.16632 0.16893 0.18252 Eigenvalues --- 0.21056 0.21661 0.24018 0.25872 0.28157 Eigenvalues --- 0.29344 0.31380 0.33348 0.34014 0.34312 Eigenvalues --- 0.34420 0.34747 0.34777 0.34804 0.34823 Eigenvalues --- 0.34838 0.34949 0.35025 0.35163 0.35518 Eigenvalues --- 0.36704 0.43889 0.892071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.82507705D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.42192 0.57808 Iteration 1 RMS(Cart)= 0.00083394 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27634 0.00001 -0.00000 0.00001 0.00001 2.27635 R2 2.60785 0.00000 -0.00002 0.00003 0.00001 2.60786 R3 2.85317 -0.00000 0.00001 -0.00002 -0.00001 2.85316 R4 2.72005 0.00001 0.00010 -0.00009 0.00001 2.72005 R5 2.87464 0.00000 -0.00003 0.00003 0.00001 2.87465 R6 2.08044 0.00000 0.00003 -0.00003 -0.00000 2.08044 R7 2.07487 0.00001 -0.00002 0.00003 0.00002 2.07489 R8 2.89526 0.00002 -0.00004 0.00010 0.00006 2.89532 R9 2.07045 -0.00000 0.00001 -0.00002 -0.00001 2.07044 R10 2.07249 0.00000 0.00002 -0.00002 0.00000 2.07249 R11 2.07227 -0.00000 0.00001 -0.00002 -0.00001 2.07225 R12 2.89953 -0.00001 0.00008 -0.00011 -0.00003 2.89950 R13 2.07736 -0.00001 -0.00003 0.00001 -0.00001 2.07735 R14 2.07673 0.00001 0.00003 -0.00002 0.00001 2.07674 R15 2.07392 -0.00000 -0.00003 0.00002 -0.00001 2.07391 R16 2.07475 0.00001 0.00001 0.00000 0.00001 2.07477 R17 2.06173 0.00000 -0.00002 0.00003 0.00001 2.06173 R18 2.07060 0.00000 0.00000 0.00002 0.00002 2.07062 R19 2.07172 -0.00000 0.00003 -0.00005 -0.00002 2.07169 A1 2.13308 -0.00016 0.00034 -0.00036 -0.00002 2.13307 A2 2.18533 0.00030 -0.00032 0.00034 0.00002 2.18536 A3 1.96090 0.00006 -0.00002 0.00002 -0.00000 1.96089 A4 2.02495 0.00000 -0.00013 0.00011 -0.00002 2.02493 A5 1.88968 -0.00000 0.00007 -0.00010 -0.00003 1.88965 A6 1.90905 0.00000 -0.00005 0.00011 0.00005 1.90910 A7 1.90857 0.00000 0.00002 0.00000 0.00003 1.90859 A8 1.93144 -0.00000 -0.00016 0.00017 0.00000 1.93145 A9 1.93721 -0.00000 0.00013 -0.00013 -0.00000 1.93721 A10 1.88775 -0.00000 -0.00000 -0.00004 -0.00005 1.88771 A11 1.94199 -0.00000 0.00003 -0.00004 -0.00001 1.94198 A12 1.94033 0.00000 0.00011 -0.00009 0.00002 1.94036 A13 1.93989 -0.00001 0.00003 -0.00007 -0.00005 1.93984 A14 1.88057 -0.00000 -0.00004 0.00005 0.00000 1.88057 A15 1.88054 0.00000 -0.00008 0.00010 0.00002 1.88057 A16 1.87765 0.00000 -0.00006 0.00007 0.00001 1.87767 A17 1.96775 0.00000 0.00010 -0.00009 0.00001 1.96776 A18 1.90920 0.00000 -0.00006 0.00004 -0.00002 1.90918 A19 1.90967 -0.00000 0.00016 -0.00016 0.00000 1.90967 A20 1.91112 -0.00001 -0.00014 0.00006 -0.00008 1.91105 A21 1.90978 0.00001 -0.00006 0.00015 0.00009 1.90987 A22 1.85278 0.00000 -0.00001 0.00001 -0.00000 1.85277 A23 1.96425 0.00001 -0.00004 0.00009 0.00006 1.96430 A24 1.89336 -0.00000 0.00011 -0.00018 -0.00006 1.89330 A25 1.89772 -0.00000 -0.00003 0.00004 0.00001 1.89773 A26 1.92229 -0.00000 -0.00019 0.00017 -0.00002 1.92227 A27 1.92090 -0.00000 0.00013 -0.00011 0.00002 1.92092 A28 1.86221 0.00000 0.00002 -0.00003 -0.00001 1.86221 A29 1.92890 -0.00000 0.00002 -0.00004 -0.00002 1.92888 A30 1.90728 0.00000 0.00007 -0.00013 -0.00006 1.90722 A31 1.92232 0.00000 -0.00019 0.00029 0.00010 1.92242 A32 1.91980 -0.00000 0.00004 -0.00012 -0.00008 1.91972 A33 1.91968 -0.00000 0.00010 -0.00006 0.00004 1.91972 A34 1.86480 0.00000 -0.00005 0.00006 0.00002 1.86482 D1 1.38230 -0.00608 0.00000 0.00000 -0.00000 1.38230 D2 -1.84913 -0.00374 0.00003 -0.00003 0.00000 -1.84912 D3 -0.05548 0.00120 -0.00002 -0.00093 -0.00095 -0.05643 D4 2.05950 0.00120 0.00009 -0.00119 -0.00110 2.05840 D5 -2.18020 0.00120 -0.00003 -0.00102 -0.00105 -2.18125 D6 -3.10404 -0.00120 -0.00009 -0.00086 -0.00095 -3.10499 D7 -0.98906 -0.00121 0.00002 -0.00112 -0.00110 -0.99016 D8 1.05442 -0.00120 -0.00010 -0.00095 -0.00106 1.05337 D9 -3.04818 -0.00000 -0.00084 -0.00031 -0.00115 -3.04933 D10 1.12894 -0.00000 -0.00065 -0.00051 -0.00117 1.12777 D11 -0.93539 -0.00000 -0.00063 -0.00053 -0.00116 -0.93654 D12 -3.13053 -0.00000 -0.00013 -0.00020 -0.00033 -3.13086 D13 1.02114 -0.00000 0.00005 -0.00035 -0.00030 1.02084 D14 -0.99772 0.00000 -0.00001 -0.00025 -0.00026 -0.99798 D15 -1.03845 -0.00000 -0.00025 -0.00004 -0.00028 -1.03873 D16 3.11322 0.00000 -0.00006 -0.00019 -0.00025 3.11297 D17 1.09437 0.00000 -0.00013 -0.00008 -0.00021 1.09415 D18 1.05770 -0.00000 -0.00028 -0.00006 -0.00034 1.05736 D19 -1.07382 -0.00000 -0.00010 -0.00021 -0.00031 -1.07413 D20 -3.09268 -0.00000 -0.00016 -0.00011 -0.00027 -3.09294 D21 3.14121 0.00000 0.00020 -0.00006 0.00014 3.14136 D22 -1.01111 -0.00000 0.00004 -0.00001 0.00003 -1.01108 D23 1.01175 -0.00000 0.00009 -0.00007 0.00002 1.01177 D24 -1.04577 0.00000 0.00024 -0.00009 0.00015 -1.04562 D25 1.08509 -0.00000 0.00009 -0.00004 0.00005 1.08513 D26 3.10795 -0.00000 0.00013 -0.00010 0.00003 3.10798 D27 1.04534 0.00000 0.00026 -0.00011 0.00015 1.04549 D28 -3.10699 -0.00000 0.00010 -0.00006 0.00004 -3.10694 D29 -1.08413 -0.00000 0.00015 -0.00012 0.00003 -1.08410 D30 -3.14005 0.00000 -0.00030 0.00032 0.00001 -3.14004 D31 -1.02497 -0.00000 -0.00032 0.00027 -0.00005 -1.02502 D32 1.02347 -0.00000 -0.00033 0.00027 -0.00005 1.02342 D33 1.01337 0.00000 -0.00019 0.00028 0.00008 1.01345 D34 3.12845 -0.00000 -0.00021 0.00023 0.00003 3.12847 D35 -1.10630 -0.00000 -0.00022 0.00024 0.00002 -1.10628 D36 -1.01064 0.00000 -0.00007 0.00015 0.00008 -1.01056 D37 1.10444 0.00000 -0.00008 0.00011 0.00002 1.10446 D38 -3.13031 -0.00000 -0.00009 0.00011 0.00002 -3.13029 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003964 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-2.493289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.165125 -1.479529 0.527977 2 6 0 0.085583 -0.645832 1.360524 3 8 0 1.275725 -0.638309 2.059068 4 6 0 2.412831 -0.095382 1.363322 5 6 0 6.161080 0.069945 2.462407 6 6 0 4.917822 0.268139 1.589209 7 6 0 3.643895 -0.292597 2.234893 8 6 0 -0.874528 0.411308 1.850641 9 1 0 -1.817122 0.354720 1.304157 10 1 0 -1.053581 0.268506 2.922165 11 1 0 -0.431975 1.407318 1.732447 12 1 0 2.243834 0.974454 1.166040 13 1 0 2.527652 -0.607224 0.398748 14 1 0 3.761536 -1.365599 2.433028 15 1 0 3.469758 0.190161 3.205485 16 1 0 4.783632 1.339570 1.383153 17 1 0 5.075755 -0.213364 0.614050 18 1 0 7.055472 0.478290 1.978957 19 1 0 6.047736 0.569352 3.432216 20 1 0 6.342405 -0.993928 2.656844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204591 0.000000 3 O 2.264495 1.380021 0.000000 4 C 3.042946 2.391461 1.439390 0.000000 5 C 6.794392 6.215959 4.952878 3.909564 0.000000 6 C 5.478769 4.923228 3.782498 2.541290 1.532138 7 C 4.339471 3.681152 2.399721 1.521199 2.553316 8 C 2.414116 1.509825 2.401817 3.361688 7.070401 9 H 2.587666 2.150481 3.334921 4.254245 8.066867 10 H 3.094691 2.138324 2.644412 3.818169 7.232022 11 H 3.139401 2.149794 2.684680 3.238407 6.766815 12 H 3.497462 2.705771 2.082243 1.100922 4.224159 13 H 2.833490 2.624920 2.079652 1.097984 4.233089 14 H 4.365875 3.896275 2.616878 2.139328 2.796330 15 H 4.813449 3.944034 2.610444 2.142940 2.794607 16 H 5.759240 5.100392 4.083416 2.771314 2.161967 17 H 5.392347 5.064194 4.087650 2.768843 2.162087 18 H 7.620723 7.086992 5.887163 4.718286 1.095631 19 H 7.157665 6.427741 5.110389 4.234942 1.096715 20 H 6.864097 6.399174 5.114200 4.233454 1.096590 6 7 8 9 10 6 C 0.000000 7 C 1.534348 0.000000 8 C 5.800014 4.589039 0.000000 9 H 6.741530 5.577454 1.091023 0.000000 10 H 6.118369 4.780529 1.095726 1.791194 0.000000 11 H 5.471616 4.444646 1.096293 1.791655 1.760317 12 H 2.797886 2.169801 3.241912 4.110293 3.802010 13 H 2.810048 2.171731 3.836695 4.541163 4.467635 14 H 2.172125 1.097465 4.998966 5.946030 5.108317 15 H 2.171478 1.097919 4.556021 5.620786 4.532881 16 H 1.099287 2.165279 5.752825 6.674289 6.130970 17 H 1.098964 2.164170 6.109438 6.950591 6.567218 18 H 2.183028 3.506940 7.931321 8.899076 8.166419 19 H 2.182684 2.820460 7.102401 8.150503 7.125965 20 H 2.182222 2.819905 7.396537 8.380125 7.507645 11 12 13 14 15 11 H 0.000000 12 H 2.769141 0.000000 13 H 3.820539 1.780729 0.000000 14 H 5.075964 3.063417 2.497177 0.000000 15 H 4.344518 2.505462 3.066131 1.761310 0.000000 16 H 5.227729 2.575077 3.138234 3.076501 2.523549 17 H 5.849146 3.120157 2.587336 2.522597 3.075319 18 H 7.548889 4.904985 4.916966 3.802121 3.800623 19 H 6.751152 4.446272 4.793460 3.157392 2.615562 20 H 7.246565 4.784904 4.449818 2.617082 3.155181 16 17 18 19 20 16 H 0.000000 17 H 1.757402 0.000000 18 H 2.501608 2.502127 0.000000 19 H 2.527816 3.082118 1.770815 0.000000 20 H 3.081765 2.527190 1.770712 1.769711 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4927686 0.6966147 0.6676800 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1560426729 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000089 0.000812 -0.000204 Rot= 1.000000 -0.000124 0.000001 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315652673 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002084851 0.002957128 -0.003586374 2 6 -0.002661288 -0.005999952 0.004598622 3 8 -0.000287000 0.006694704 0.000420889 4 6 0.000864019 -0.003650836 -0.001431386 5 6 0.000002805 -0.000000459 0.000000664 6 6 -0.000002702 0.000000194 0.000001345 7 6 0.000002190 -0.000001095 -0.000002953 8 6 0.000000905 -0.000001789 0.000001406 9 1 -0.000000941 0.000000436 0.000000578 10 1 -0.000000498 0.000000107 -0.000000063 11 1 0.000000301 0.000000080 0.000000182 12 1 -0.000001182 0.000001286 0.000000043 13 1 -0.000000510 0.000000725 -0.000000899 14 1 -0.000000712 -0.000000969 0.000000870 15 1 0.000000340 0.000000013 0.000000110 16 1 0.000000827 0.000000848 0.000000090 17 1 0.000001155 -0.000000064 0.000000468 18 1 -0.000000976 0.000000297 -0.000001395 19 1 -0.000000125 -0.000000608 -0.000000781 20 1 -0.000001460 -0.000000046 -0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694704 RMS 0.001588422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006077752 RMS 0.000809495 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-08 DEPred=-2.49D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.37D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00141 0.00208 0.00237 0.00249 0.00288 Eigenvalues --- 0.03487 0.03620 0.03926 0.04171 0.04640 Eigenvalues --- 0.05276 0.05430 0.05453 0.06145 0.06328 Eigenvalues --- 0.06622 0.08085 0.08367 0.10836 0.11254 Eigenvalues --- 0.12550 0.13239 0.13589 0.14556 0.15319 Eigenvalues --- 0.15859 0.16026 0.16537 0.16920 0.18332 Eigenvalues --- 0.21034 0.21672 0.24163 0.25852 0.28222 Eigenvalues --- 0.29340 0.31362 0.33355 0.34020 0.34313 Eigenvalues --- 0.34430 0.34753 0.34779 0.34798 0.34821 Eigenvalues --- 0.34839 0.34951 0.35027 0.35179 0.35526 Eigenvalues --- 0.37059 0.43902 0.892451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.98726749D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98700 0.03156 -0.01856 Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27635 -0.00000 -0.00000 -0.00000 -0.00000 2.27635 R2 2.60786 0.00000 0.00000 0.00000 0.00000 2.60786 R3 2.85316 -0.00000 -0.00000 -0.00000 -0.00000 2.85315 R4 2.72005 -0.00000 -0.00000 -0.00000 -0.00001 2.72005 R5 2.87465 0.00000 0.00000 0.00000 0.00000 2.87465 R6 2.08044 0.00000 -0.00000 0.00000 0.00000 2.08045 R7 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 R8 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R9 2.07044 -0.00000 -0.00000 -0.00000 -0.00000 2.07044 R10 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 R11 2.07225 -0.00000 -0.00000 -0.00000 -0.00000 2.07225 R12 2.89950 -0.00000 -0.00000 -0.00000 -0.00000 2.89949 R13 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R14 2.07674 -0.00000 -0.00000 0.00000 -0.00000 2.07674 R15 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 R16 2.07477 0.00000 -0.00000 0.00000 0.00000 2.07477 R17 2.06173 0.00000 0.00000 0.00000 0.00000 2.06174 R18 2.07062 -0.00000 -0.00000 -0.00000 -0.00000 2.07062 R19 2.07169 0.00000 -0.00000 0.00000 0.00000 2.07169 A1 2.13307 -0.00015 -0.00001 0.00002 0.00001 2.13308 A2 2.18536 0.00029 0.00001 -0.00002 -0.00001 2.18535 A3 1.96089 0.00006 0.00000 0.00000 0.00000 1.96090 A4 2.02493 -0.00000 0.00000 -0.00000 0.00000 2.02493 A5 1.88965 0.00000 -0.00000 0.00001 0.00000 1.88965 A6 1.90910 -0.00000 0.00000 -0.00001 -0.00001 1.90909 A7 1.90859 -0.00000 -0.00000 0.00000 0.00000 1.90860 A8 1.93145 0.00000 0.00001 -0.00000 0.00000 1.93145 A9 1.93721 0.00000 -0.00000 0.00001 0.00000 1.93721 A10 1.88771 -0.00000 0.00000 -0.00001 -0.00000 1.88770 A11 1.94198 -0.00000 -0.00000 -0.00001 -0.00001 1.94197 A12 1.94036 0.00000 -0.00000 0.00001 0.00000 1.94036 A13 1.93984 -0.00000 -0.00000 -0.00001 -0.00001 1.93983 A14 1.88057 0.00000 0.00000 0.00001 0.00001 1.88058 A15 1.88057 0.00000 0.00000 0.00001 0.00001 1.88058 A16 1.87767 0.00000 0.00000 0.00000 0.00001 1.87767 A17 1.96776 0.00000 -0.00000 0.00001 0.00001 1.96776 A18 1.90918 -0.00000 0.00000 -0.00001 -0.00000 1.90918 A19 1.90967 -0.00000 -0.00001 -0.00001 -0.00002 1.90965 A20 1.91105 0.00000 0.00001 0.00000 0.00001 1.91105 A21 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A22 1.85277 0.00000 0.00000 0.00000 0.00000 1.85278 A23 1.96430 0.00000 0.00000 0.00000 0.00000 1.96430 A24 1.89330 -0.00000 -0.00000 0.00001 0.00000 1.89330 A25 1.89773 0.00000 0.00000 -0.00001 -0.00001 1.89773 A26 1.92227 0.00000 0.00001 0.00001 0.00001 1.92229 A27 1.92092 -0.00000 -0.00000 -0.00000 -0.00001 1.92091 A28 1.86221 -0.00000 -0.00000 -0.00001 -0.00001 1.86220 A29 1.92888 0.00000 -0.00000 0.00000 0.00000 1.92888 A30 1.90722 0.00000 -0.00000 0.00001 0.00001 1.90723 A31 1.92242 -0.00000 0.00000 -0.00001 -0.00000 1.92242 A32 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A33 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91971 A34 1.86482 0.00000 0.00000 0.00000 0.00000 1.86482 D1 1.38230 -0.00608 0.00000 0.00000 -0.00000 1.38230 D2 -1.84912 -0.00373 -0.00000 -0.00000 -0.00000 -1.84912 D3 -0.05643 0.00120 0.00001 0.00000 0.00001 -0.05642 D4 2.05840 0.00120 0.00001 0.00001 0.00002 2.05842 D5 -2.18125 0.00120 0.00001 0.00001 0.00002 -2.18123 D6 -3.10499 -0.00120 0.00002 -0.00000 0.00002 -3.10498 D7 -0.99016 -0.00120 0.00001 0.00000 0.00002 -0.99015 D8 1.05337 -0.00120 0.00002 0.00000 0.00002 1.05339 D9 -3.04933 0.00000 0.00004 -0.00001 0.00004 -3.04929 D10 1.12777 -0.00000 0.00004 -0.00000 0.00003 1.12781 D11 -0.93654 0.00000 0.00004 0.00001 0.00004 -0.93650 D12 -3.13086 0.00000 0.00001 0.00000 0.00001 -3.13085 D13 1.02084 -0.00000 0.00000 -0.00001 -0.00001 1.02083 D14 -0.99798 0.00000 0.00000 -0.00001 -0.00000 -0.99798 D15 -1.03873 0.00000 0.00001 -0.00001 0.00001 -1.03872 D16 3.11297 -0.00000 0.00001 -0.00002 -0.00002 3.11295 D17 1.09415 -0.00000 0.00001 -0.00002 -0.00001 1.09415 D18 1.05736 0.00000 0.00001 -0.00001 0.00000 1.05736 D19 -1.07413 -0.00000 0.00001 -0.00003 -0.00002 -1.07415 D20 -3.09294 -0.00000 0.00001 -0.00002 -0.00001 -3.09295 D21 3.14136 -0.00000 -0.00001 -0.00001 -0.00001 3.14134 D22 -1.01108 0.00000 -0.00000 -0.00000 -0.00000 -1.01108 D23 1.01177 -0.00000 -0.00000 -0.00001 -0.00001 1.01176 D24 -1.04562 -0.00000 -0.00001 -0.00000 -0.00001 -1.04563 D25 1.08513 0.00000 -0.00000 0.00000 0.00000 1.08513 D26 3.10798 -0.00000 -0.00000 -0.00000 -0.00001 3.10797 D27 1.04549 -0.00000 -0.00001 -0.00000 -0.00001 1.04548 D28 -3.10694 0.00000 -0.00000 0.00000 0.00000 -3.10694 D29 -1.08410 -0.00000 -0.00001 -0.00000 -0.00001 -1.08410 D30 -3.14004 0.00000 0.00001 0.00000 0.00001 -3.14002 D31 -1.02502 0.00000 0.00001 0.00002 0.00003 -1.02499 D32 1.02342 0.00000 0.00001 0.00001 0.00003 1.02344 D33 1.01345 0.00000 0.00001 0.00000 0.00001 1.01346 D34 3.12847 0.00000 0.00001 0.00002 0.00002 3.12850 D35 -1.10628 0.00000 0.00001 0.00001 0.00002 -1.10626 D36 -1.01056 -0.00000 0.00000 -0.00000 -0.00000 -1.01056 D37 1.10446 -0.00000 0.00000 0.00001 0.00001 1.10448 D38 -3.13029 -0.00000 0.00000 0.00001 0.00001 -3.13028 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.283696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2046 -DE/DX = 0.0 ! ! R2 R(2,3) 1.38 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5098 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4394 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5212 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1009 -DE/DX = 0.0 ! ! R7 R(4,13) 1.098 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0957 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2158 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.2116 -DE/DX = 0.0003 ! ! A3 A(3,2,8) 112.351 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.0198 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2688 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3836 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3544 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6637 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.9939 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1576 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2673 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1743 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1449 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7487 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7485 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5824 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7443 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.388 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.416 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4949 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4272 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1561 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5462 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4781 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7321 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1381 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0605 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6965 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.5168 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.2755 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1465 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.992 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9916 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8461 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 79.2 -DE/DX = -0.0061 ! ! D2 D(8,2,3,4) -105.9469 -DE/DX = -0.0037 ! ! D3 D(1,2,8,9) -3.2333 -DE/DX = 0.0012 ! ! D4 D(1,2,8,10) 117.9376 -DE/DX = 0.0012 ! ! D5 D(1,2,8,11) -124.9767 -DE/DX = 0.0012 ! ! D6 D(3,2,8,9) -177.9031 -DE/DX = -0.0012 ! ! D7 D(3,2,8,10) -56.7322 -DE/DX = -0.0012 ! ! D8 D(3,2,8,11) 60.3535 -DE/DX = -0.0012 ! ! D9 D(2,3,4,7) -174.7137 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 64.6167 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -53.66 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.3851 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.4897 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.1799 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.5148 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.36 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.6904 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.5821 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5431 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.2127 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9864 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9306 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.97 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9094 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1736 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0742 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9023 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0148 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1142 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9108 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.729 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6375 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0665 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2483 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3852 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9007 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2811 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01433324 RMS(Int)= 0.00406297 Iteration 2 RMS(Cart)= 0.00015601 RMS(Int)= 0.00406123 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00406123 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406123 Iteration 1 RMS(Cart)= 0.00544902 RMS(Int)= 0.00154229 Iteration 2 RMS(Cart)= 0.00206967 RMS(Int)= 0.00171415 Iteration 3 RMS(Cart)= 0.00078545 RMS(Int)= 0.00185584 Iteration 4 RMS(Cart)= 0.00029799 RMS(Int)= 0.00191789 Iteration 5 RMS(Cart)= 0.00011304 RMS(Int)= 0.00194247 Iteration 6 RMS(Cart)= 0.00004288 RMS(Int)= 0.00195194 Iteration 7 RMS(Cart)= 0.00001627 RMS(Int)= 0.00195555 Iteration 8 RMS(Cart)= 0.00000617 RMS(Int)= 0.00195693 Iteration 9 RMS(Cart)= 0.00000234 RMS(Int)= 0.00195745 Iteration 10 RMS(Cart)= 0.00000089 RMS(Int)= 0.00195765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.192773 -1.517291 0.564393 2 6 0 0.084173 -0.659578 1.363657 3 8 0 1.276079 -0.656236 2.059222 4 6 0 2.408466 -0.096795 1.368875 5 6 0 6.158669 0.071877 2.460776 6 6 0 4.912083 0.276635 1.593859 7 6 0 3.642844 -0.300601 2.234226 8 6 0 -0.859010 0.420041 1.837435 9 1 0 -1.808512 0.359597 1.303450 10 1 0 -1.026944 0.306668 2.914293 11 1 0 -0.407480 1.407911 1.688558 12 1 0 2.233283 0.974997 1.188240 13 1 0 2.523462 -0.593370 0.396363 14 1 0 3.766682 -1.375842 2.415810 15 1 0 3.468698 0.166498 3.212458 16 1 0 4.771686 1.350343 1.404398 17 1 0 5.070011 -0.189210 0.611114 18 1 0 7.049605 0.492255 1.981264 19 1 0 6.045242 0.555945 3.438332 20 1 0 6.346122 -0.993845 2.638608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204654 0.000000 3 O 2.265713 1.380023 0.000000 4 C 3.071066 2.391463 1.439394 0.000000 5 C 6.816343 6.215963 4.952885 3.909567 0.000000 6 C 5.507951 4.923231 3.782504 2.541292 1.532138 7 C 4.356677 3.681154 2.399725 1.521202 2.553319 8 C 2.412004 1.509847 2.401284 3.341118 7.053905 9 H 2.584478 2.150488 3.334338 4.242108 8.055939 10 H 3.089449 2.138383 2.638606 3.788554 7.203737 11 H 3.141123 2.149836 2.689324 3.208722 6.745044 12 H 3.533614 2.705787 2.082251 1.100934 4.224172 13 H 2.873987 2.624914 2.079667 1.097994 4.233093 14 H 4.373218 3.896272 2.616886 2.139342 2.796339 15 H 4.822216 3.944044 2.610445 2.142945 2.794623 16 H 5.794375 5.100414 4.083432 2.771331 2.161974 17 H 5.427972 5.064203 4.087670 2.768855 2.162080 18 H 7.648388 7.086988 5.887165 4.718280 1.095635 19 H 7.174305 6.427761 5.110405 4.234956 1.096723 20 H 6.879935 6.399159 5.114196 4.233444 1.096598 6 7 8 9 10 6 C 0.000000 7 C 1.534353 0.000000 8 C 5.778011 4.576402 0.000000 9 H 6.727378 5.569514 1.091031 0.000000 10 H 6.084117 4.757960 1.095755 1.791219 0.000000 11 H 5.439348 4.429661 1.096325 1.791692 1.760368 12 H 2.797893 2.169815 3.208069 4.090000 3.749000 13 H 2.810056 2.171743 3.813765 4.527357 4.444707 14 H 2.172149 1.097476 4.995672 5.944063 5.104720 15 H 2.171486 1.097928 4.547970 5.615207 4.507698 16 H 1.099297 2.165297 5.723435 6.655131 6.082199 17 H 1.098973 2.164187 6.085091 6.935027 6.536312 18 H 2.183019 3.506940 7.910252 8.885002 8.132381 19 H 2.182691 2.820471 7.088726 8.141113 7.095954 20 H 2.182221 2.819898 7.386127 8.373321 7.491957 11 12 13 14 15 11 H 0.000000 12 H 2.722382 0.000000 13 H 3.776946 1.780743 0.000000 14 H 5.069695 3.063444 2.497203 0.000000 15 H 4.346048 2.505470 3.066147 1.761322 0.000000 16 H 5.187275 2.575092 3.138258 3.076536 2.523558 17 H 5.806427 3.120172 2.587349 2.522636 3.075341 18 H 7.518791 4.904985 4.916956 3.802131 3.800638 19 H 6.739820 4.446296 4.793478 3.157402 2.615581 20 H 7.230641 4.784908 4.449805 2.617073 3.155197 16 17 18 19 20 16 H 0.000000 17 H 1.757418 0.000000 18 H 2.501600 2.502098 0.000000 19 H 2.527825 3.082124 1.770833 0.000000 20 H 3.081776 2.527178 1.770730 1.769728 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4852743 0.6960841 0.6675393 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1134007139 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008277 -0.044618 0.006170 Rot= 0.999988 0.004837 -0.000399 -0.000158 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315039943 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003224927 0.003207853 -0.003819507 2 6 -0.005109803 -0.007000938 0.006867692 3 8 0.000824788 0.005634453 -0.000924379 4 6 0.000607655 -0.002971938 -0.000965276 5 6 0.000006217 -0.000008455 0.000004627 6 6 0.000001829 0.000013793 0.000003387 7 6 0.000072579 -0.000018569 -0.000040217 8 6 0.000258451 0.000967919 -0.000855325 9 1 0.000035601 0.000147368 -0.000071817 10 1 0.000136525 -0.000198943 -0.000105556 11 1 -0.000216599 0.000218507 0.000100494 12 1 0.000134587 0.000061436 -0.000108639 13 1 0.000074649 -0.000073259 -0.000047958 14 1 -0.000020871 0.000019990 -0.000007654 15 1 -0.000031891 0.000005575 -0.000023311 16 1 0.000002024 -0.000005911 0.000002498 17 1 0.000006677 -0.000001703 0.000000169 18 1 -0.000005680 -0.000001783 0.000001524 19 1 0.000000152 -0.000003582 -0.000008784 20 1 -0.000001818 0.000008187 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007000938 RMS 0.001839282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006016850 RMS 0.000849917 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.00208 0.00237 0.00249 0.00288 Eigenvalues --- 0.03487 0.03620 0.03926 0.04171 0.04640 Eigenvalues --- 0.05276 0.05431 0.05453 0.06146 0.06328 Eigenvalues --- 0.06622 0.08085 0.08367 0.10836 0.11253 Eigenvalues --- 0.12550 0.13239 0.13585 0.14556 0.15319 Eigenvalues --- 0.15857 0.16027 0.16537 0.16921 0.18332 Eigenvalues --- 0.21034 0.21657 0.24158 0.25849 0.28222 Eigenvalues --- 0.29340 0.31362 0.33346 0.34019 0.34313 Eigenvalues --- 0.34430 0.34752 0.34779 0.34798 0.34821 Eigenvalues --- 0.34839 0.34951 0.35027 0.35177 0.35526 Eigenvalues --- 0.37051 0.43905 0.892441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.09724862D-04 EMin= 1.40626925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01778287 RMS(Int)= 0.00020663 Iteration 2 RMS(Cart)= 0.00030123 RMS(Int)= 0.00002674 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002674 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000357 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27647 -0.00049 0.00000 -0.00084 -0.00084 2.27563 R2 2.60787 0.00038 0.00000 0.00153 0.00153 2.60939 R3 2.85320 0.00038 0.00000 0.00032 0.00032 2.85351 R4 2.72006 0.00008 0.00000 -0.00115 -0.00115 2.71891 R5 2.87466 -0.00002 0.00000 0.00015 0.00015 2.87481 R6 2.08046 0.00006 0.00000 0.00051 0.00051 2.08097 R7 2.07491 0.00008 0.00000 0.00047 0.00047 2.07538 R8 2.89532 -0.00000 0.00000 -0.00002 -0.00002 2.89530 R9 2.07045 -0.00001 0.00000 -0.00004 -0.00004 2.07041 R10 2.07251 -0.00001 0.00000 -0.00006 -0.00006 2.07245 R11 2.07227 -0.00001 0.00000 -0.00009 -0.00009 2.07218 R12 2.89951 0.00001 0.00000 -0.00018 -0.00018 2.89932 R13 2.07737 -0.00001 0.00000 0.00003 0.00003 2.07740 R14 2.07676 0.00000 0.00000 -0.00002 -0.00002 2.07674 R15 2.07393 -0.00002 0.00000 0.00000 0.00000 2.07393 R16 2.07478 -0.00001 0.00000 -0.00001 -0.00001 2.07478 R17 2.06175 -0.00000 0.00000 0.00005 0.00005 2.06180 R18 2.07068 -0.00010 0.00000 0.00008 0.00008 2.07076 R19 2.07175 0.00009 0.00000 -0.00013 -0.00013 2.07163 A1 2.13494 -0.00147 0.00000 -0.00379 -0.00394 2.13100 A2 2.18181 0.00096 0.00000 0.00301 0.00288 2.18469 A3 1.96021 0.00089 0.00000 0.00399 0.00385 1.96406 A4 2.02492 0.00039 0.00000 -0.00094 -0.00094 2.02398 A5 1.88964 -0.00004 0.00000 -0.00031 -0.00031 1.88934 A6 1.90910 0.00015 0.00000 0.00234 0.00234 1.91144 A7 1.90860 0.00001 0.00000 -0.00011 -0.00011 1.90849 A8 1.93145 -0.00007 0.00000 -0.00038 -0.00038 1.93107 A9 1.93721 -0.00005 0.00000 -0.00039 -0.00039 1.93682 A10 1.88770 0.00001 0.00000 -0.00110 -0.00110 1.88660 A11 1.94196 -0.00000 0.00000 -0.00032 -0.00032 1.94164 A12 1.94036 -0.00000 0.00000 0.00007 0.00007 1.94042 A13 1.93983 0.00000 0.00000 -0.00037 -0.00037 1.93946 A14 1.88058 0.00000 0.00000 0.00019 0.00019 1.88077 A15 1.88058 0.00000 0.00000 0.00031 0.00031 1.88088 A16 1.87767 0.00000 0.00000 0.00017 0.00017 1.87784 A17 1.96776 -0.00000 0.00000 0.00010 0.00010 1.96785 A18 1.90918 0.00000 0.00000 -0.00011 -0.00011 1.90906 A19 1.90965 -0.00000 0.00000 -0.00050 -0.00050 1.90915 A20 1.91106 0.00000 0.00000 0.00024 0.00024 1.91129 A21 1.90987 0.00000 0.00000 0.00020 0.00020 1.91008 A22 1.85278 0.00000 0.00000 0.00008 0.00008 1.85285 A23 1.96430 0.00005 0.00000 0.00031 0.00031 1.96461 A24 1.89331 -0.00002 0.00000 -0.00023 -0.00023 1.89308 A25 1.89773 -0.00004 0.00000 -0.00040 -0.00040 1.89733 A26 1.92229 -0.00000 0.00000 0.00044 0.00044 1.92273 A27 1.92091 0.00000 0.00000 -0.00001 -0.00001 1.92090 A28 1.86220 0.00001 0.00000 -0.00015 -0.00015 1.86205 A29 1.92886 0.00007 0.00000 0.00023 0.00023 1.92908 A30 1.90724 -0.00044 0.00000 -0.00079 -0.00079 1.90645 A31 1.92242 0.00050 0.00000 0.00153 0.00153 1.92395 A32 1.91971 0.00012 0.00000 -0.00097 -0.00097 1.91874 A33 1.91972 -0.00024 0.00000 -0.00011 -0.00011 1.91961 A34 1.86482 -0.00002 0.00000 0.00011 0.00011 1.86493 D1 1.44513 -0.00602 0.00000 0.00000 0.00000 1.44513 D2 -1.81064 -0.00245 0.00000 0.02955 0.02947 -1.78117 D3 -0.06881 0.00174 0.00000 -0.00184 -0.00181 -0.07062 D4 2.04601 0.00166 0.00000 -0.00342 -0.00339 2.04262 D5 -2.19362 0.00166 0.00000 -0.00287 -0.00284 -2.19647 D6 -3.09259 -0.00175 0.00000 -0.03181 -0.03183 -3.12442 D7 -0.97776 -0.00184 0.00000 -0.03338 -0.03341 -1.01118 D8 1.06578 -0.00183 0.00000 -0.03283 -0.03286 1.03292 D9 -3.04929 -0.00003 0.00000 -0.02446 -0.02446 -3.07376 D10 1.12781 -0.00002 0.00000 -0.02521 -0.02521 1.10260 D11 -0.93650 -0.00011 0.00000 -0.02519 -0.02519 -0.96169 D12 -3.13085 -0.00006 0.00000 -0.00388 -0.00388 -3.13473 D13 1.02083 -0.00007 0.00000 -0.00449 -0.00449 1.01634 D14 -0.99798 -0.00005 0.00000 -0.00397 -0.00397 -1.00195 D15 -1.03872 0.00006 0.00000 -0.00143 -0.00143 -1.04016 D16 3.11295 0.00005 0.00000 -0.00204 -0.00204 3.11092 D17 1.09414 0.00007 0.00000 -0.00152 -0.00152 1.09263 D18 1.05736 -0.00001 0.00000 -0.00332 -0.00332 1.05404 D19 -1.07415 -0.00002 0.00000 -0.00392 -0.00392 -1.07807 D20 -3.09295 -0.00000 0.00000 -0.00341 -0.00341 -3.09636 D21 3.14134 0.00000 0.00000 -0.00041 -0.00041 3.14093 D22 -1.01108 0.00000 0.00000 -0.00012 -0.00012 -1.01121 D23 1.01176 -0.00000 0.00000 -0.00038 -0.00038 1.01138 D24 -1.04563 -0.00000 0.00000 -0.00034 -0.00034 -1.04597 D25 1.08513 0.00000 0.00000 -0.00006 -0.00006 1.08508 D26 3.10797 -0.00000 0.00000 -0.00031 -0.00031 3.10766 D27 1.04548 -0.00000 0.00000 -0.00033 -0.00033 1.04515 D28 -3.10694 0.00000 0.00000 -0.00005 -0.00005 -3.10699 D29 -1.08410 -0.00000 0.00000 -0.00030 -0.00030 -1.08440 D30 -3.14002 -0.00000 0.00000 0.00049 0.00049 -3.13954 D31 -1.02499 -0.00000 0.00000 0.00072 0.00072 -1.02427 D32 1.02345 0.00001 0.00000 0.00079 0.00079 1.02424 D33 1.01346 -0.00000 0.00000 0.00040 0.00040 1.01386 D34 3.12850 -0.00000 0.00000 0.00063 0.00063 3.12913 D35 -1.10626 0.00001 0.00000 0.00070 0.00070 -1.10555 D36 -1.01056 -0.00001 0.00000 0.00005 0.00005 -1.01051 D37 1.10447 -0.00001 0.00000 0.00029 0.00029 1.10476 D38 -3.13028 0.00001 0.00000 0.00036 0.00036 -3.12992 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.076780 0.001800 NO RMS Displacement 0.017802 0.001200 NO Predicted change in Energy=-5.556671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.202092 -1.511102 0.556268 2 6 0 0.079591 -0.668771 1.369444 3 8 0 1.277703 -0.683048 2.055755 4 6 0 2.405016 -0.112986 1.367060 5 6 0 6.153585 0.082389 2.460908 6 6 0 4.906183 0.277588 1.592979 7 6 0 3.640338 -0.306575 2.233547 8 6 0 -0.844496 0.428314 1.841259 9 1 0 -1.785871 0.398856 1.290489 10 1 0 -1.034736 0.303865 2.913217 11 1 0 -0.366850 1.406901 1.714755 12 1 0 2.222176 0.957620 1.185350 13 1 0 2.525636 -0.608332 0.394318 14 1 0 3.770747 -1.380557 2.417964 15 1 0 3.462165 0.161708 3.210484 16 1 0 4.759259 1.350051 1.401353 17 1 0 5.068121 -0.189160 0.611328 18 1 0 7.041921 0.507356 1.980666 19 1 0 6.036732 0.567713 3.437402 20 1 0 6.347257 -0.981830 2.640787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204210 0.000000 3 O 2.263609 1.380832 0.000000 4 C 3.067429 2.390921 1.438786 0.000000 5 C 6.823598 6.216827 4.952198 3.909789 0.000000 6 C 5.510777 4.923572 3.781911 2.541540 1.532128 7 C 4.362158 3.681953 2.399039 1.521282 2.553310 8 C 2.413550 1.510014 2.405174 3.328243 7.033973 9 H 2.587542 2.150816 3.337908 4.222721 8.031500 10 H 3.089112 2.137985 2.656429 3.794240 7.205942 11 H 3.143879 2.151038 2.681179 3.180281 6.695308 12 H 3.516733 2.696241 2.083609 1.101202 4.224814 13 H 2.877798 2.633944 2.079253 1.098245 4.232009 14 H 4.389352 3.902649 2.613998 2.139242 2.796420 15 H 4.823892 3.939661 2.611300 2.142717 2.794977 16 H 5.789246 5.096661 4.084479 2.772024 2.161890 17 H 5.433756 5.068550 4.086265 2.769307 2.161693 18 H 7.653679 7.087377 5.886333 4.718287 1.095614 19 H 7.179507 6.425953 5.110940 4.235449 1.096693 20 H 6.893426 6.402964 5.111938 4.233029 1.096552 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.758010 4.561545 0.000000 9 H 6.699984 5.552543 1.091055 0.000000 10 H 6.085905 4.763497 1.095798 1.790663 0.000000 11 H 5.393983 4.388929 1.096258 1.791585 1.760418 12 H 2.798660 2.169813 3.180387 4.048174 3.744382 13 H 2.808673 2.171723 3.811308 4.517371 4.455694 14 H 2.172386 1.097476 4.990499 5.942517 5.116173 15 H 2.171392 1.097925 4.526940 5.593255 4.508957 16 H 1.099311 2.165396 5.696068 6.614815 6.078702 17 H 1.098962 2.164243 6.070671 6.912613 6.541149 18 H 2.182767 3.506736 7.888045 8.855395 8.132862 19 H 2.182707 2.820700 7.065296 8.113622 7.095777 20 H 2.181909 2.819437 7.372182 8.359268 7.498070 11 12 13 14 15 11 H 0.000000 12 H 2.680519 0.000000 13 H 3.764464 1.780456 0.000000 14 H 5.038267 3.063410 2.498355 0.000000 15 H 4.295238 2.504439 3.066079 1.761219 0.000000 16 H 5.135995 2.576324 3.136631 3.076828 2.523404 17 H 5.770950 3.121539 2.585929 2.523200 3.075357 18 H 7.467917 4.905630 4.915088 3.802107 3.800866 19 H 6.684131 4.446864 4.792831 3.157482 2.616243 20 H 7.186292 4.784982 4.448697 2.616684 3.155312 16 17 18 19 20 16 H 0.000000 17 H 1.757472 0.000000 18 H 2.501257 2.501222 0.000000 19 H 2.527743 3.081843 1.770911 0.000000 20 H 3.081494 2.526503 1.770873 1.769775 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4570792 0.6972687 0.6686640 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2096913406 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004076 0.000221 0.001417 Rot= 0.999999 -0.001339 -0.000181 -0.000286 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315094638 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001783760 0.002196250 -0.002988613 2 6 -0.002241909 -0.004604298 0.003801227 3 8 -0.000296391 0.005229459 0.000433470 4 6 0.000731448 -0.002826253 -0.001317187 5 6 -0.000048978 0.000003229 -0.000014298 6 6 0.000050016 0.000000616 -0.000040493 7 6 -0.000048063 0.000029323 0.000049955 8 6 -0.000010772 0.000052097 0.000021300 9 1 0.000024886 -0.000005685 -0.000001685 10 1 0.000009679 -0.000003224 0.000005848 11 1 -0.000013881 0.000003255 0.000012619 12 1 0.000034435 -0.000037298 0.000014234 13 1 -0.000006009 -0.000012418 0.000025986 14 1 0.000021026 0.000019631 -0.000031380 15 1 -0.000005884 -0.000009436 -0.000001487 16 1 -0.000023009 -0.000019421 -0.000002496 17 1 -0.000033689 0.000005300 -0.000018727 18 1 0.000022370 -0.000011800 0.000022480 19 1 0.000010394 -0.000000815 0.000010259 20 1 0.000040573 -0.000008512 0.000018988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005229459 RMS 0.001261753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004920862 RMS 0.000656026 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.47D-05 DEPred=-5.56D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 5.5848D-01 2.3483D-01 Trust test= 9.84D-01 RLast= 7.83D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00209 0.00237 0.00249 0.00288 Eigenvalues --- 0.03486 0.03675 0.03924 0.04171 0.04640 Eigenvalues --- 0.05280 0.05433 0.05455 0.06141 0.06329 Eigenvalues --- 0.06614 0.08092 0.08371 0.10842 0.11239 Eigenvalues --- 0.12546 0.13239 0.13597 0.14558 0.15329 Eigenvalues --- 0.15842 0.15991 0.16537 0.16890 0.18332 Eigenvalues --- 0.21037 0.21672 0.24137 0.25866 0.28225 Eigenvalues --- 0.29341 0.31373 0.33350 0.34019 0.34310 Eigenvalues --- 0.34432 0.34729 0.34778 0.34797 0.34823 Eigenvalues --- 0.34838 0.34951 0.35027 0.35167 0.35527 Eigenvalues --- 0.36911 0.43916 0.892891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.43996389D-07 EMin= 1.40315917D-03 Quartic linear search produced a step of -0.00560. Iteration 1 RMS(Cart)= 0.00157573 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27563 0.00006 0.00000 0.00008 0.00008 2.27571 R2 2.60939 -0.00006 -0.00001 -0.00012 -0.00013 2.60927 R3 2.85351 0.00004 -0.00000 0.00009 0.00009 2.85360 R4 2.71891 0.00006 0.00001 0.00014 0.00015 2.71906 R5 2.87481 -0.00002 -0.00000 -0.00004 -0.00004 2.87477 R6 2.08097 -0.00004 -0.00000 -0.00013 -0.00013 2.08084 R7 2.07538 -0.00002 -0.00000 -0.00005 -0.00006 2.07533 R8 2.89530 0.00004 0.00000 0.00016 0.00016 2.89546 R9 2.07041 0.00000 0.00000 0.00001 0.00002 2.07043 R10 2.07245 0.00001 0.00000 0.00002 0.00002 2.07247 R11 2.07218 0.00002 0.00000 0.00005 0.00005 2.07223 R12 2.89932 0.00001 0.00000 0.00009 0.00009 2.89941 R13 2.07740 -0.00002 -0.00000 -0.00005 -0.00005 2.07735 R14 2.07674 0.00001 0.00000 0.00002 0.00002 2.07676 R15 2.07393 -0.00002 -0.00000 -0.00007 -0.00007 2.07386 R16 2.07478 -0.00000 0.00000 -0.00001 -0.00001 2.07476 R17 2.06180 -0.00002 -0.00000 -0.00005 -0.00005 2.06175 R18 2.07076 0.00000 -0.00000 0.00001 0.00001 2.07077 R19 2.07163 -0.00000 0.00000 -0.00003 -0.00003 2.07160 A1 2.13100 -0.00022 0.00002 -0.00036 -0.00034 2.13066 A2 2.18469 0.00032 -0.00002 0.00035 0.00033 2.18502 A3 1.96406 0.00005 -0.00002 -0.00000 -0.00002 1.96404 A4 2.02398 0.00004 0.00001 0.00027 0.00028 2.02426 A5 1.88934 0.00000 0.00000 0.00006 0.00007 1.88940 A6 1.91144 0.00002 -0.00001 0.00020 0.00018 1.91162 A7 1.90849 -0.00001 0.00000 -0.00022 -0.00022 1.90827 A8 1.93107 -0.00002 0.00000 -0.00013 -0.00013 1.93094 A9 1.93682 -0.00000 0.00000 -0.00013 -0.00013 1.93670 A10 1.88660 0.00001 0.00001 0.00022 0.00022 1.88683 A11 1.94164 0.00004 0.00000 0.00023 0.00024 1.94188 A12 1.94042 0.00000 -0.00000 -0.00002 -0.00002 1.94040 A13 1.93946 0.00005 0.00000 0.00031 0.00031 1.93978 A14 1.88077 -0.00002 -0.00000 -0.00016 -0.00016 1.88060 A15 1.88088 -0.00004 -0.00000 -0.00025 -0.00025 1.88064 A16 1.87784 -0.00003 -0.00000 -0.00015 -0.00015 1.87769 A17 1.96785 -0.00003 -0.00000 -0.00011 -0.00011 1.96775 A18 1.90906 0.00002 0.00000 0.00011 0.00011 1.90917 A19 1.90915 0.00003 0.00000 0.00039 0.00039 1.90954 A20 1.91129 -0.00001 -0.00000 -0.00021 -0.00022 1.91108 A21 1.91008 -0.00001 -0.00000 -0.00012 -0.00012 1.90996 A22 1.85285 -0.00001 -0.00000 -0.00005 -0.00005 1.85280 A23 1.96461 -0.00000 -0.00000 -0.00007 -0.00007 1.96454 A24 1.89308 0.00001 0.00000 -0.00006 -0.00005 1.89302 A25 1.89733 -0.00000 0.00000 0.00013 0.00014 1.89746 A26 1.92273 -0.00002 -0.00000 -0.00038 -0.00038 1.92235 A27 1.92090 0.00002 0.00000 0.00023 0.00023 1.92114 A28 1.86205 0.00001 0.00000 0.00015 0.00015 1.86219 A29 1.92908 -0.00002 -0.00000 -0.00012 -0.00012 1.92896 A30 1.90645 -0.00001 0.00000 -0.00019 -0.00018 1.90627 A31 1.92395 0.00003 -0.00001 0.00024 0.00023 1.92418 A32 1.91874 0.00002 0.00001 0.00004 0.00005 1.91878 A33 1.91961 -0.00000 0.00000 0.00006 0.00006 1.91967 A34 1.86493 -0.00001 -0.00000 -0.00003 -0.00003 1.86490 D1 1.44513 -0.00492 -0.00000 0.00000 -0.00000 1.44513 D2 -1.78117 -0.00303 -0.00017 -0.00018 -0.00035 -1.78152 D3 -0.07062 0.00097 0.00001 -0.00095 -0.00094 -0.07157 D4 2.04262 0.00096 0.00002 -0.00110 -0.00108 2.04154 D5 -2.19647 0.00096 0.00002 -0.00111 -0.00109 -2.19756 D6 -3.12442 -0.00097 0.00018 -0.00072 -0.00054 -3.12496 D7 -1.01118 -0.00097 0.00019 -0.00087 -0.00068 -1.01186 D8 1.03292 -0.00097 0.00018 -0.00088 -0.00069 1.03223 D9 -3.07376 0.00000 0.00014 0.00260 0.00274 -3.07102 D10 1.10260 0.00002 0.00014 0.00260 0.00274 1.10534 D11 -0.96169 -0.00001 0.00014 0.00235 0.00249 -0.95920 D12 -3.13473 -0.00003 0.00002 -0.00004 -0.00002 -3.13475 D13 1.01634 0.00000 0.00003 0.00052 0.00055 1.01689 D14 -1.00195 -0.00001 0.00002 0.00031 0.00033 -1.00162 D15 -1.04016 -0.00001 0.00001 0.00016 0.00017 -1.03999 D16 3.11092 0.00002 0.00001 0.00072 0.00073 3.11165 D17 1.09263 0.00001 0.00001 0.00051 0.00052 1.09314 D18 1.05404 -0.00001 0.00002 0.00027 0.00029 1.05433 D19 -1.07807 0.00002 0.00002 0.00083 0.00085 -1.07722 D20 -3.09636 0.00001 0.00002 0.00061 0.00063 -3.09573 D21 3.14093 0.00001 0.00000 0.00043 0.00043 3.14136 D22 -1.01121 -0.00001 0.00000 0.00016 0.00016 -1.01105 D23 1.01138 0.00001 0.00000 0.00038 0.00038 1.01176 D24 -1.04597 0.00000 0.00000 0.00037 0.00037 -1.04560 D25 1.08508 -0.00001 0.00000 0.00010 0.00010 1.08518 D26 3.10766 0.00001 0.00000 0.00032 0.00032 3.10798 D27 1.04515 0.00000 0.00000 0.00037 0.00038 1.04552 D28 -3.10699 -0.00001 0.00000 0.00011 0.00011 -3.10688 D29 -1.08440 0.00001 0.00000 0.00032 0.00033 -1.08408 D30 -3.13954 -0.00000 -0.00000 -0.00026 -0.00026 -3.13980 D31 -1.02427 -0.00001 -0.00000 -0.00064 -0.00065 -1.02491 D32 1.02424 -0.00001 -0.00000 -0.00055 -0.00056 1.02368 D33 1.01386 -0.00000 -0.00000 -0.00017 -0.00018 1.01368 D34 3.12913 -0.00001 -0.00000 -0.00056 -0.00056 3.12857 D35 -1.10555 -0.00001 -0.00000 -0.00046 -0.00047 -1.10602 D36 -1.01051 0.00002 -0.00000 0.00008 0.00008 -1.01043 D37 1.10476 0.00001 -0.00000 -0.00030 -0.00031 1.10446 D38 -3.12992 0.00001 -0.00000 -0.00021 -0.00021 -3.13013 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003911 0.001800 NO RMS Displacement 0.001576 0.001200 NO Predicted change in Energy=-1.691703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200578 -1.513046 0.558338 2 6 0 0.079754 -0.668930 1.370192 3 8 0 1.277536 -0.681118 2.056985 4 6 0 2.404975 -0.111359 1.368082 5 6 0 6.154126 0.081512 2.460355 6 6 0 4.906453 0.277631 1.592875 7 6 0 3.640581 -0.306142 2.233859 8 6 0 -0.845591 0.427948 1.840172 9 1 0 -1.786437 0.397092 1.288627 10 1 0 -1.036584 0.304194 2.912080 11 1 0 -0.368762 1.406869 1.713290 12 1 0 2.222922 0.959408 1.186955 13 1 0 2.524829 -0.606550 0.395201 14 1 0 3.770705 -1.380316 2.417139 15 1 0 3.463167 0.161390 3.211286 16 1 0 4.759762 1.350198 1.401798 17 1 0 5.067433 -0.188736 0.610873 18 1 0 7.042587 0.506482 1.980329 19 1 0 6.037694 0.566292 3.437182 20 1 0 6.347813 -0.982819 2.639715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204253 0.000000 3 O 2.263376 1.380766 0.000000 4 C 3.067461 2.391138 1.438864 0.000000 5 C 6.822210 6.216881 4.952317 3.909782 0.000000 6 C 5.509860 4.923676 3.782015 2.541504 1.532212 7 C 4.361020 3.681986 2.399140 1.521260 2.553329 8 C 2.413835 1.510062 2.405142 3.328648 7.035673 9 H 2.587837 2.150750 3.337791 4.222886 8.032751 10 H 3.088911 2.137897 2.656536 3.794857 7.208326 11 H 3.144536 2.151238 2.681065 3.180849 6.697966 12 H 3.518742 2.697819 2.083754 1.101132 4.224525 13 H 2.876838 2.633038 2.079140 1.098215 4.232031 14 H 4.386781 3.901959 2.614283 2.139157 2.796338 15 H 4.823370 3.940373 2.611362 2.142793 2.794913 16 H 5.789177 5.097092 4.084288 2.771698 2.162027 17 H 5.432172 5.067947 4.086195 2.769122 2.162064 18 H 7.652712 7.087659 5.886602 4.718477 1.095622 19 H 7.178261 6.426139 5.110780 4.235213 1.096703 20 H 6.891639 6.403028 5.112563 4.233493 1.096579 6 7 8 9 10 6 C 0.000000 7 C 1.534303 0.000000 8 C 5.759320 4.562852 0.000000 9 H 6.700867 5.553425 1.091029 0.000000 10 H 6.087750 4.765330 1.095802 1.790673 0.000000 11 H 5.396070 4.390926 1.096244 1.791589 1.760391 12 H 2.798380 2.169650 3.181968 4.049877 3.745630 13 H 2.808617 2.171592 3.810231 4.515808 4.455087 14 H 2.172125 1.097439 4.991283 5.942604 5.117868 15 H 2.171598 1.097918 4.529504 5.595581 4.511949 16 H 1.099286 2.165261 5.697605 6.616187 6.080518 17 H 1.098972 2.164203 6.070859 6.912169 6.541984 18 H 2.183017 3.506891 7.889815 8.856754 8.135238 19 H 2.182773 2.820510 7.067474 8.115537 7.098580 20 H 2.182230 2.819878 7.373913 8.360360 7.500660 11 12 13 14 15 11 H 0.000000 12 H 2.682178 0.000000 13 H 3.763520 1.780519 0.000000 14 H 5.039741 3.063216 2.497829 0.000000 15 H 4.298708 2.504586 3.066030 1.761280 0.000000 16 H 5.138287 2.575738 3.136403 3.076501 2.523621 17 H 5.771784 3.121113 2.585714 2.522689 3.075451 18 H 7.470616 4.905482 4.915446 3.802108 3.800867 19 H 6.687379 4.446407 4.792642 3.157374 2.615943 20 H 7.188967 4.785131 4.449115 2.617065 3.155485 16 17 18 19 20 16 H 0.000000 17 H 1.757425 0.000000 18 H 2.501569 2.501994 0.000000 19 H 2.527925 3.082125 1.770821 0.000000 20 H 3.081772 2.527081 1.770741 1.769710 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4576950 0.6972238 0.6686281 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2026067603 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000223 -0.002109 0.000481 Rot= 1.000000 0.000348 -0.000011 0.000004 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315094800 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001727788 0.002280506 -0.002970627 2 6 -0.002202030 -0.004662747 0.003784146 3 8 -0.000223091 0.005291765 0.000464490 4 6 0.000711689 -0.002897751 -0.001283741 5 6 -0.000032454 0.000002682 -0.000022601 6 6 0.000027708 0.000006100 0.000011746 7 6 -0.000011012 -0.000016352 0.000015720 8 6 -0.000003617 0.000007183 -0.000007987 9 1 -0.000000167 0.000001877 0.000000490 10 1 0.000001213 -0.000004152 0.000003612 11 1 -0.000000889 -0.000003357 0.000001444 12 1 -0.000006189 -0.000006036 0.000001437 13 1 0.000001689 0.000000874 0.000003697 14 1 0.000001046 -0.000002353 0.000002002 15 1 0.000002137 -0.000001022 -0.000006674 16 1 0.000005811 0.000003773 -0.000001795 17 1 -0.000004653 0.000000703 0.000001860 18 1 0.000004469 -0.000001554 0.000001010 19 1 -0.000002620 0.000001766 0.000001121 20 1 0.000003170 -0.000001905 0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291765 RMS 0.001269802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004923772 RMS 0.000655990 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-07 DEPred=-1.69D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 5.67D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00143 0.00219 0.00237 0.00253 0.00293 Eigenvalues --- 0.03495 0.03656 0.03962 0.04164 0.04635 Eigenvalues --- 0.05271 0.05431 0.05452 0.06147 0.06340 Eigenvalues --- 0.06612 0.08006 0.08340 0.10693 0.11222 Eigenvalues --- 0.12684 0.13263 0.13595 0.14546 0.15256 Eigenvalues --- 0.15517 0.15885 0.16474 0.16867 0.18422 Eigenvalues --- 0.20963 0.21861 0.23887 0.25863 0.29339 Eigenvalues --- 0.29605 0.31247 0.33180 0.33704 0.34143 Eigenvalues --- 0.34418 0.34612 0.34778 0.34801 0.34828 Eigenvalues --- 0.34854 0.34976 0.35027 0.35132 0.35542 Eigenvalues --- 0.36229 0.43874 0.892491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.72477640D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69703 0.30297 Iteration 1 RMS(Cart)= 0.00090105 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27571 0.00000 -0.00002 0.00003 0.00001 2.27572 R2 2.60927 -0.00001 0.00004 -0.00007 -0.00004 2.60923 R3 2.85360 0.00000 -0.00003 0.00004 0.00001 2.85362 R4 2.71906 0.00001 -0.00004 0.00007 0.00003 2.71909 R5 2.87477 -0.00000 0.00001 -0.00002 -0.00001 2.87475 R6 2.08084 -0.00001 0.00004 -0.00006 -0.00002 2.08082 R7 2.07533 -0.00000 0.00002 -0.00003 -0.00001 2.07532 R8 2.89546 -0.00003 -0.00005 -0.00005 -0.00010 2.89536 R9 2.07043 0.00000 -0.00000 0.00001 0.00001 2.07043 R10 2.07247 0.00000 -0.00001 0.00001 0.00001 2.07248 R11 2.07223 0.00000 -0.00002 0.00002 0.00001 2.07224 R12 2.89941 0.00001 -0.00003 0.00006 0.00003 2.89944 R13 2.07735 0.00000 0.00001 -0.00001 0.00001 2.07735 R14 2.07676 -0.00000 -0.00001 -0.00000 -0.00001 2.07675 R15 2.07386 0.00000 0.00002 -0.00001 0.00001 2.07387 R16 2.07476 -0.00001 0.00000 -0.00002 -0.00002 2.07475 R17 2.06175 0.00000 0.00001 -0.00002 -0.00000 2.06174 R18 2.07077 0.00000 -0.00000 0.00002 0.00001 2.07078 R19 2.07160 -0.00000 0.00001 -0.00002 -0.00002 2.07159 A1 2.13066 -0.00012 0.00010 -0.00012 -0.00001 2.13065 A2 2.18502 0.00023 -0.00010 0.00010 -0.00000 2.18502 A3 1.96404 0.00005 0.00001 0.00001 0.00002 1.96405 A4 2.02426 0.00001 -0.00008 0.00007 -0.00001 2.02425 A5 1.88940 -0.00001 -0.00002 -0.00006 -0.00008 1.88932 A6 1.91162 -0.00000 -0.00006 0.00005 -0.00001 1.91162 A7 1.90827 0.00001 0.00007 -0.00006 0.00001 1.90828 A8 1.93094 0.00001 0.00004 0.00001 0.00004 1.93099 A9 1.93670 0.00000 0.00004 -0.00000 0.00003 1.93673 A10 1.88683 -0.00000 -0.00007 0.00007 0.00000 1.88683 A11 1.94188 0.00001 -0.00007 0.00012 0.00005 1.94193 A12 1.94040 -0.00001 0.00001 -0.00004 -0.00004 1.94037 A13 1.93978 0.00000 -0.00010 0.00013 0.00004 1.93982 A14 1.88060 -0.00000 0.00005 -0.00006 -0.00001 1.88059 A15 1.88064 -0.00000 0.00008 -0.00011 -0.00003 1.88060 A16 1.87769 0.00000 0.00004 -0.00006 -0.00001 1.87768 A17 1.96775 -0.00001 0.00003 -0.00008 -0.00005 1.96770 A18 1.90917 -0.00000 -0.00003 0.00003 -0.00001 1.90917 A19 1.90954 0.00001 -0.00012 0.00017 0.00005 1.90959 A20 1.91108 0.00001 0.00007 -0.00000 0.00006 1.91114 A21 1.90996 -0.00000 0.00004 -0.00009 -0.00005 1.90991 A22 1.85280 -0.00000 0.00002 -0.00002 -0.00000 1.85280 A23 1.96454 -0.00001 0.00002 -0.00005 -0.00003 1.96451 A24 1.89302 0.00000 0.00002 0.00002 0.00003 1.89306 A25 1.89746 0.00000 -0.00004 0.00004 -0.00000 1.89746 A26 1.92235 0.00000 0.00011 -0.00013 -0.00001 1.92234 A27 1.92114 0.00000 -0.00007 0.00007 0.00000 1.92114 A28 1.86219 -0.00000 -0.00004 0.00005 0.00001 1.86220 A29 1.92896 0.00000 0.00004 -0.00003 0.00001 1.92897 A30 1.90627 -0.00001 0.00006 -0.00012 -0.00006 1.90621 A31 1.92418 -0.00000 -0.00007 0.00010 0.00003 1.92421 A32 1.91878 0.00000 -0.00001 -0.00000 -0.00001 1.91877 A33 1.91967 -0.00000 -0.00002 0.00005 0.00003 1.91970 A34 1.86490 0.00000 0.00001 -0.00001 0.00000 1.86490 D1 1.44513 -0.00492 0.00000 0.00000 -0.00000 1.44513 D2 -1.78152 -0.00303 0.00011 -0.00010 0.00001 -1.78151 D3 -0.07157 0.00097 0.00029 -0.00070 -0.00041 -0.07198 D4 2.04154 0.00097 0.00033 -0.00079 -0.00047 2.04107 D5 -2.19756 0.00097 0.00033 -0.00081 -0.00048 -2.19804 D6 -3.12496 -0.00097 0.00016 -0.00059 -0.00042 -3.12539 D7 -1.01186 -0.00097 0.00021 -0.00068 -0.00048 -1.01233 D8 1.03223 -0.00097 0.00021 -0.00070 -0.00049 1.03174 D9 -3.07102 -0.00000 -0.00083 -0.00053 -0.00136 -3.07238 D10 1.10534 -0.00000 -0.00083 -0.00053 -0.00136 1.10398 D11 -0.95920 -0.00000 -0.00076 -0.00061 -0.00136 -0.96056 D12 -3.13475 0.00000 0.00001 -0.00027 -0.00026 -3.13501 D13 1.01689 0.00000 -0.00017 -0.00009 -0.00025 1.01664 D14 -1.00162 -0.00000 -0.00010 -0.00018 -0.00028 -1.00190 D15 -1.03999 -0.00000 -0.00005 -0.00024 -0.00030 -1.04028 D16 3.11165 -0.00000 -0.00022 -0.00006 -0.00028 3.11137 D17 1.09314 -0.00000 -0.00016 -0.00016 -0.00031 1.09283 D18 1.05433 0.00000 -0.00009 -0.00016 -0.00024 1.05408 D19 -1.07722 0.00000 -0.00026 0.00003 -0.00023 -1.07745 D20 -3.09573 -0.00000 -0.00019 -0.00007 -0.00026 -3.09599 D21 3.14136 -0.00000 -0.00013 0.00002 -0.00012 3.14125 D22 -1.01105 0.00000 -0.00005 -0.00002 -0.00007 -1.01112 D23 1.01176 0.00000 -0.00012 0.00006 -0.00006 1.01170 D24 -1.04560 -0.00000 -0.00011 -0.00001 -0.00012 -1.04572 D25 1.08518 0.00000 -0.00003 -0.00005 -0.00008 1.08510 D26 3.10798 0.00000 -0.00010 0.00004 -0.00006 3.10792 D27 1.04552 -0.00000 -0.00011 -0.00002 -0.00013 1.04539 D28 -3.10688 0.00000 -0.00003 -0.00006 -0.00009 -3.10697 D29 -1.08408 0.00000 -0.00010 0.00003 -0.00007 -1.08415 D30 -3.13980 -0.00000 0.00008 -0.00011 -0.00003 -3.13983 D31 -1.02491 -0.00000 0.00020 -0.00021 -0.00002 -1.02493 D32 1.02368 -0.00000 0.00017 -0.00018 -0.00001 1.02367 D33 1.01368 0.00000 0.00005 -0.00009 -0.00004 1.01365 D34 3.12857 0.00000 0.00017 -0.00019 -0.00002 3.12855 D35 -1.10602 0.00000 0.00014 -0.00016 -0.00002 -1.10604 D36 -1.01043 -0.00000 -0.00002 -0.00001 -0.00004 -1.01047 D37 1.10446 -0.00000 0.00009 -0.00012 -0.00002 1.10443 D38 -3.13013 0.00000 0.00006 -0.00008 -0.00002 -3.13015 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003433 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-2.015504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.201163 -1.512116 0.557321 2 6 0 0.079675 -0.668739 1.369775 3 8 0 1.277627 -0.681894 2.056216 4 6 0 2.405075 -0.111965 1.367438 5 6 0 6.153808 0.081931 2.460667 6 6 0 4.906428 0.277459 1.592727 7 6 0 3.640451 -0.306191 2.233658 8 6 0 -0.845176 0.428088 1.840867 9 1 0 -1.786015 0.398262 1.289257 10 1 0 -1.036276 0.303216 2.912634 11 1 0 -0.367880 1.406916 1.715107 12 1 0 2.222731 0.958686 1.185985 13 1 0 2.525335 -0.607372 0.394722 14 1 0 3.770691 -1.380260 2.417486 15 1 0 3.462704 0.161787 3.210800 16 1 0 4.759692 1.349916 1.401045 17 1 0 5.067708 -0.189405 0.611014 18 1 0 7.042420 0.506664 1.980702 19 1 0 6.037015 0.567293 3.437167 20 1 0 6.347532 -0.982277 2.640746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204257 0.000000 3 O 2.263354 1.380747 0.000000 4 C 3.067439 2.391126 1.438879 0.000000 5 C 6.822709 6.216803 4.952186 3.909699 0.000000 6 C 5.510184 4.923671 3.781980 2.541490 1.532158 7 C 4.361462 3.681964 2.399078 1.521254 2.553260 8 C 2.413842 1.510068 2.405146 3.328651 7.034895 9 H 2.587862 2.150761 3.337793 4.222757 8.032002 10 H 3.088745 2.137863 2.656697 3.795115 7.207672 11 H 3.144680 2.151257 2.680891 3.180747 6.696555 12 H 3.517861 2.697217 2.083753 1.101121 4.224556 13 H 2.877288 2.633580 2.079155 1.098210 4.231913 14 H 4.387850 3.902251 2.614116 2.139178 2.796267 15 H 4.823569 3.940055 2.611402 2.142779 2.794837 16 H 5.789056 5.096911 4.084394 2.771722 2.161976 17 H 5.432628 5.068131 4.086058 2.769078 2.162048 18 H 7.653167 7.087638 5.886528 4.718449 1.095626 19 H 7.178601 6.425869 5.110702 4.235111 1.096708 20 H 6.892517 6.403101 5.112323 4.233406 1.096584 6 7 8 9 10 6 C 0.000000 7 C 1.534320 0.000000 8 C 5.758924 4.562269 0.000000 9 H 6.700409 5.552898 1.091027 0.000000 10 H 6.087573 4.764887 1.095809 1.790669 0.000000 11 H 5.395273 4.389800 1.096236 1.791602 1.760392 12 H 2.798524 2.169668 3.181581 4.049048 3.745942 13 H 2.808513 2.171607 3.811017 4.516550 4.455796 14 H 2.172132 1.097443 4.990876 5.942477 5.117245 15 H 2.171607 1.097908 4.528296 5.594399 4.511067 16 H 1.099289 2.165325 5.697170 6.615468 6.080602 17 H 1.098969 2.164180 6.070917 6.912228 6.542075 18 H 2.183007 3.506867 7.889226 8.856134 8.134815 19 H 2.182703 2.820448 7.066266 8.114302 7.097627 20 H 2.182215 2.819770 7.373194 8.359845 7.499802 11 12 13 14 15 11 H 0.000000 12 H 2.681817 0.000000 13 H 3.764500 1.780507 0.000000 14 H 5.038795 3.063241 2.497968 0.000000 15 H 4.296605 2.504487 3.066033 1.761281 0.000000 16 H 5.137497 2.575942 3.136242 3.076545 2.523695 17 H 5.771731 3.121314 2.585564 2.522643 3.075428 18 H 7.469507 4.905639 4.915330 3.802035 3.800848 19 H 6.685293 4.446321 4.792516 3.157362 2.615866 20 H 7.187615 4.785149 4.449087 2.616934 3.155325 16 17 18 19 20 16 H 0.000000 17 H 1.757422 0.000000 18 H 2.501584 2.502008 0.000000 19 H 2.527815 3.082091 1.770821 0.000000 20 H 3.081755 2.527134 1.770727 1.769710 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4571744 0.6972522 0.6686441 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2051536157 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000084 0.001117 -0.000291 Rot= 1.000000 -0.000172 0.000004 -0.000001 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315094820 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001722709 0.002283928 -0.002966247 2 6 -0.002204663 -0.004670006 0.003762836 3 8 -0.000217476 0.005297701 0.000474180 4 6 0.000700576 -0.002910614 -0.001270755 5 6 -0.000006112 0.000000808 -0.000005404 6 6 0.000008017 -0.000000306 0.000002995 7 6 -0.000001618 -0.000001795 0.000001827 8 6 0.000000703 0.000000350 -0.000001863 9 1 -0.000000870 0.000000944 0.000000692 10 1 0.000000032 -0.000001415 0.000001109 11 1 -0.000000487 -0.000000385 0.000000505 12 1 -0.000001947 -0.000000349 0.000001346 13 1 -0.000000514 0.000000425 0.000000475 14 1 -0.000000751 -0.000000021 -0.000000911 15 1 0.000001310 -0.000000267 -0.000000907 16 1 0.000000193 0.000000763 -0.000000071 17 1 -0.000001038 0.000000726 -0.000000383 18 1 0.000001391 -0.000000183 0.000000481 19 1 0.000000350 -0.000000091 0.000000707 20 1 0.000000195 -0.000000212 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297701 RMS 0.001269687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004919406 RMS 0.000655389 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.07D-08 DEPred=-2.02D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.76D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00140 0.00219 0.00238 0.00253 0.00304 Eigenvalues --- 0.03494 0.03664 0.03963 0.04163 0.04630 Eigenvalues --- 0.05227 0.05429 0.05453 0.06149 0.06335 Eigenvalues --- 0.06612 0.07962 0.08323 0.10712 0.11260 Eigenvalues --- 0.12569 0.13251 0.13587 0.14517 0.15050 Eigenvalues --- 0.15402 0.15874 0.16505 0.16858 0.18348 Eigenvalues --- 0.20924 0.21841 0.24218 0.25863 0.28437 Eigenvalues --- 0.29397 0.31360 0.33487 0.33548 0.34150 Eigenvalues --- 0.34416 0.34615 0.34777 0.34805 0.34826 Eigenvalues --- 0.34850 0.34975 0.35023 0.35163 0.35519 Eigenvalues --- 0.36197 0.44113 0.892471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.95087625D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07475 -0.03611 -0.03863 Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27572 0.00000 0.00000 -0.00000 0.00000 2.27572 R2 2.60923 0.00000 -0.00001 0.00000 -0.00000 2.60923 R3 2.85362 -0.00000 0.00000 -0.00000 -0.00000 2.85362 R4 2.71909 0.00000 0.00001 0.00000 0.00001 2.71910 R5 2.87475 0.00000 -0.00000 0.00000 0.00000 2.87476 R6 2.08082 -0.00000 -0.00001 0.00000 -0.00000 2.08082 R7 2.07532 -0.00000 -0.00000 0.00000 -0.00000 2.07531 R8 2.89536 -0.00001 -0.00000 -0.00002 -0.00002 2.89534 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R11 2.07224 -0.00000 0.00000 -0.00000 0.00000 2.07224 R12 2.89944 0.00000 0.00001 0.00001 0.00001 2.89946 R13 2.07735 0.00000 -0.00000 0.00000 0.00000 2.07736 R14 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 R15 2.07387 -0.00000 -0.00000 0.00000 -0.00000 2.07386 R16 2.07475 -0.00000 -0.00000 -0.00000 -0.00000 2.07474 R17 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R18 2.07078 0.00000 0.00000 0.00000 0.00000 2.07078 R19 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07158 A1 2.13065 -0.00012 -0.00001 0.00002 0.00001 2.13066 A2 2.18502 0.00022 0.00001 -0.00002 -0.00001 2.18501 A3 1.96405 0.00005 0.00000 0.00000 0.00000 1.96406 A4 2.02425 0.00000 0.00001 0.00001 0.00002 2.02426 A5 1.88932 0.00000 -0.00000 0.00001 0.00001 1.88933 A6 1.91162 -0.00000 0.00001 -0.00003 -0.00002 1.91159 A7 1.90828 -0.00000 -0.00001 0.00000 -0.00001 1.90827 A8 1.93099 0.00000 -0.00000 0.00001 0.00001 1.93100 A9 1.93673 -0.00000 -0.00000 0.00000 0.00000 1.93673 A10 1.88683 0.00000 0.00001 -0.00000 0.00001 1.88684 A11 1.94193 0.00000 0.00001 0.00000 0.00001 1.94194 A12 1.94037 -0.00000 -0.00000 0.00000 -0.00000 1.94036 A13 1.93982 -0.00000 0.00002 -0.00001 0.00000 1.93982 A14 1.88059 -0.00000 -0.00001 0.00000 -0.00001 1.88059 A15 1.88060 -0.00000 -0.00001 0.00001 -0.00001 1.88060 A16 1.87768 -0.00000 -0.00001 0.00000 -0.00000 1.87768 A17 1.96770 -0.00000 -0.00001 0.00000 -0.00000 1.96770 A18 1.90917 -0.00000 0.00000 -0.00000 -0.00000 1.90917 A19 1.90959 0.00000 0.00002 -0.00001 0.00001 1.90960 A20 1.91114 0.00000 -0.00000 0.00001 0.00000 1.91114 A21 1.90991 -0.00000 -0.00001 0.00000 -0.00001 1.90990 A22 1.85280 -0.00000 -0.00000 -0.00000 -0.00000 1.85279 A23 1.96451 0.00000 -0.00000 0.00000 -0.00000 1.96451 A24 1.89306 -0.00000 0.00000 -0.00001 -0.00001 1.89305 A25 1.89746 0.00000 0.00001 0.00000 0.00001 1.89747 A26 1.92234 0.00000 -0.00002 0.00002 0.00000 1.92234 A27 1.92114 -0.00000 0.00001 -0.00002 -0.00001 1.92113 A28 1.86220 0.00000 0.00001 -0.00000 0.00000 1.86221 A29 1.92897 0.00000 -0.00000 0.00001 0.00001 1.92898 A30 1.90621 -0.00000 -0.00001 -0.00000 -0.00001 1.90620 A31 1.92421 0.00000 0.00001 -0.00000 0.00001 1.92422 A32 1.91877 -0.00000 0.00000 -0.00001 -0.00001 1.91876 A33 1.91970 -0.00000 0.00000 -0.00000 0.00000 1.91970 A34 1.86490 0.00000 -0.00000 0.00000 0.00000 1.86490 D1 1.44513 -0.00492 -0.00000 0.00000 -0.00000 1.44513 D2 -1.78151 -0.00303 -0.00001 0.00001 -0.00000 -1.78151 D3 -0.07198 0.00097 -0.00007 -0.00000 -0.00007 -0.07205 D4 2.04107 0.00097 -0.00008 -0.00001 -0.00008 2.04099 D5 -2.19804 0.00097 -0.00008 -0.00001 -0.00008 -2.19813 D6 -3.12539 -0.00097 -0.00005 -0.00002 -0.00007 -3.12546 D7 -1.01233 -0.00097 -0.00006 -0.00002 -0.00008 -1.01242 D8 1.03174 -0.00097 -0.00006 -0.00002 -0.00009 1.03165 D9 -3.07238 0.00000 0.00000 0.00003 0.00003 -3.07235 D10 1.10398 -0.00000 0.00000 0.00002 0.00003 1.10401 D11 -0.96056 0.00000 -0.00001 0.00004 0.00003 -0.96053 D12 -3.13501 0.00000 -0.00002 -0.00001 -0.00003 -3.13504 D13 1.01664 0.00000 0.00000 -0.00003 -0.00003 1.01661 D14 -1.00190 0.00000 -0.00001 -0.00003 -0.00003 -1.00193 D15 -1.04028 -0.00000 -0.00002 -0.00003 -0.00004 -1.04033 D16 3.11137 -0.00000 0.00001 -0.00005 -0.00004 3.11132 D17 1.09283 -0.00000 -0.00000 -0.00005 -0.00005 1.09278 D18 1.05408 0.00000 -0.00001 -0.00002 -0.00003 1.05406 D19 -1.07745 -0.00000 0.00002 -0.00004 -0.00003 -1.07748 D20 -3.09599 -0.00000 0.00000 -0.00004 -0.00003 -3.09602 D21 3.14125 -0.00000 0.00001 -0.00002 -0.00001 3.14123 D22 -1.01112 0.00000 0.00000 -0.00002 -0.00001 -1.01113 D23 1.01170 0.00000 0.00001 -0.00002 -0.00001 1.01169 D24 -1.04572 -0.00000 0.00001 -0.00002 -0.00001 -1.04573 D25 1.08510 0.00000 -0.00000 -0.00001 -0.00001 1.08509 D26 3.10792 0.00000 0.00001 -0.00002 -0.00001 3.10791 D27 1.04539 -0.00000 0.00000 -0.00002 -0.00002 1.04537 D28 -3.10697 -0.00000 -0.00000 -0.00001 -0.00002 -3.10699 D29 -1.08415 -0.00000 0.00001 -0.00002 -0.00002 -1.08417 D30 -3.13983 0.00000 -0.00001 0.00001 -0.00000 -3.13983 D31 -1.02493 -0.00000 -0.00003 0.00002 -0.00001 -1.02494 D32 1.02367 -0.00000 -0.00002 0.00002 -0.00001 1.02367 D33 1.01365 0.00000 -0.00001 0.00001 0.00000 1.01365 D34 3.12855 -0.00000 -0.00002 0.00002 -0.00000 3.12854 D35 -1.10604 -0.00000 -0.00002 0.00002 -0.00000 -1.10604 D36 -1.01047 0.00000 0.00000 0.00001 0.00001 -1.01046 D37 1.10443 0.00000 -0.00001 0.00002 0.00000 1.10443 D38 -3.13015 0.00000 -0.00001 0.00001 0.00000 -3.13015 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.632885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2043 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3807 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4389 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5213 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1011 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.0773 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.1922 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 112.532 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9808 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2502 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.5275 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3365 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6374 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.9665 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1073 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2644 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1748 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1433 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7501 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7506 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5832 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7409 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3872 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4113 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5004 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4296 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1574 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5583 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4641 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7165 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1419 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0732 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6963 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.5218 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.2178 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.249 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9375 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9908 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8509 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 82.8 -DE/DX = -0.0049 ! ! D2 D(8,2,3,4) -102.0728 -DE/DX = -0.003 ! ! D3 D(1,2,8,9) -4.1243 -DE/DX = 0.001 ! ! D4 D(1,2,8,10) 116.9448 -DE/DX = 0.001 ! ! D5 D(1,2,8,11) -125.9385 -DE/DX = 0.001 ! ! D6 D(3,2,8,9) -179.0715 -DE/DX = -0.001 ! ! D7 D(3,2,8,10) -58.0025 -DE/DX = -0.001 ! ! D8 D(3,2,8,11) 59.1143 -DE/DX = -0.001 ! ! D9 D(2,3,4,7) -176.0346 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 63.2536 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -55.0362 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.623 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2489 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.4046 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.6038 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.2681 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.6146 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.3946 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.7335 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.3871 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9802 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9327 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9664 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9155 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1716 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0707 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8965 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0164 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1174 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.899 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7242 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.652 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0777 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2525 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3713 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8955 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2793 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01438791 RMS(Int)= 0.00406485 Iteration 2 RMS(Cart)= 0.00015545 RMS(Int)= 0.00406309 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00406309 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406309 Iteration 1 RMS(Cart)= 0.00547503 RMS(Int)= 0.00154449 Iteration 2 RMS(Cart)= 0.00208159 RMS(Int)= 0.00171667 Iteration 3 RMS(Cart)= 0.00079077 RMS(Int)= 0.00185877 Iteration 4 RMS(Cart)= 0.00030032 RMS(Int)= 0.00192107 Iteration 5 RMS(Cart)= 0.00011404 RMS(Int)= 0.00194578 Iteration 6 RMS(Cart)= 0.00004331 RMS(Int)= 0.00195531 Iteration 7 RMS(Cart)= 0.00001644 RMS(Int)= 0.00195895 Iteration 8 RMS(Cart)= 0.00000624 RMS(Int)= 0.00196033 Iteration 9 RMS(Cart)= 0.00000237 RMS(Int)= 0.00196086 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00196106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.229392 -1.548252 0.594805 2 6 0 0.078164 -0.682090 1.372986 3 8 0 1.278015 -0.699339 2.056007 4 6 0 2.400630 -0.113133 1.372993 5 6 0 6.151253 0.083758 2.459152 6 6 0 4.900542 0.285890 1.597561 7 6 0 3.639341 -0.314001 2.232919 8 6 0 -0.829224 0.436237 1.827262 9 1 0 -1.777228 0.402424 1.288280 10 1 0 -1.008057 0.340748 2.904189 11 1 0 -0.343410 1.406411 1.670588 12 1 0 2.212218 0.959182 1.208295 13 1 0 2.520830 -0.593104 0.392554 14 1 0 3.775639 -1.390045 2.400106 15 1 0 3.461830 0.138202 3.217511 16 1 0 4.747735 1.360355 1.422535 17 1 0 5.061568 -0.165214 0.608456 18 1 0 7.036365 0.520326 1.983340 19 1 0 6.034596 0.553682 3.443201 20 1 0 6.350967 -0.982037 2.622593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204323 0.000000 3 O 2.264518 1.380745 0.000000 4 C 3.095507 2.391142 1.438892 0.000000 5 C 6.844843 6.216807 4.952193 3.909690 0.000000 6 C 5.539478 4.923693 3.782003 2.541497 1.532147 7 C 4.378800 3.681977 2.399092 1.521257 2.553252 8 C 2.411835 1.510091 2.404644 3.307586 7.017876 9 H 2.584926 2.150773 3.337334 4.210401 8.020804 10 H 3.083487 2.137909 2.650909 3.764268 7.177731 11 H 3.146482 2.151309 2.685471 3.150767 6.674721 12 H 3.553176 2.697236 2.083757 1.101129 4.224572 13 H 2.918378 2.633587 2.079170 1.098218 4.231897 14 H 4.395954 3.902242 2.614116 2.139185 2.796270 15 H 4.831960 3.940095 2.611439 2.142792 2.794829 16 H 5.823824 5.096953 4.084431 2.771736 2.161976 17 H 5.468751 5.068134 4.086070 2.769083 2.162054 18 H 7.681033 7.087658 5.886548 4.718456 1.095633 19 H 7.195069 6.425885 5.110717 4.235104 1.096718 20 H 6.908954 6.403088 5.112316 4.233397 1.096594 6 7 8 9 10 6 C 0.000000 7 C 1.534333 0.000000 8 C 5.736339 4.549229 0.000000 9 H 6.685944 5.544802 1.091035 0.000000 10 H 6.051597 4.741055 1.095842 1.790695 0.000000 11 H 5.362829 4.374739 1.096267 1.791643 1.760445 12 H 2.798560 2.169684 3.147533 4.028903 3.691705 13 H 2.808506 2.171615 3.786923 4.501855 4.430962 14 H 2.172152 1.097451 4.986804 5.939985 5.112092 15 H 2.171622 1.097916 4.520482 5.589228 4.485430 16 H 1.099299 2.165347 5.667474 6.596271 6.030260 17 H 1.098978 2.164197 6.045549 6.895905 6.508973 18 H 2.183008 3.506874 7.867587 8.841743 8.098946 19 H 2.182700 2.820443 7.052451 8.105008 7.066458 20 H 2.182215 2.819758 7.362010 8.352525 7.482264 11 12 13 14 15 11 H 0.000000 12 H 2.635329 0.000000 13 H 3.719583 1.780525 0.000000 14 H 5.031792 3.063261 2.497985 0.000000 15 H 4.298974 2.504494 3.066052 1.761297 0.000000 16 H 5.097392 2.575982 3.136235 3.076576 2.523716 17 H 5.728169 3.121357 2.585548 2.522665 3.075450 18 H 7.439357 4.905679 4.915322 3.802045 3.800854 19 H 6.674448 4.446325 4.792507 3.157373 2.615852 20 H 7.171170 4.785166 4.449078 2.616923 3.155309 16 17 18 19 20 16 H 0.000000 17 H 1.757435 0.000000 18 H 2.501595 2.502018 0.000000 19 H 2.527810 3.082106 1.770833 0.000000 20 H 3.081768 2.527152 1.770737 1.769723 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4535037 0.6967934 0.6684147 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1705967648 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008431 -0.043529 0.006245 Rot= 0.999989 0.004765 -0.000405 -0.000130 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314600709 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002822729 0.002516027 -0.003186257 2 6 -0.004546988 -0.005614059 0.006104644 3 8 0.000775888 0.004222279 -0.000977346 4 6 0.000472933 -0.002224150 -0.000787292 5 6 0.000004666 -0.000007911 0.000002943 6 6 0.000004508 0.000012390 0.000005462 7 6 0.000065397 -0.000018915 -0.000038504 8 6 0.000294911 0.000962266 -0.000872725 9 1 0.000047985 0.000141787 -0.000073664 10 1 0.000127042 -0.000211496 -0.000104566 11 1 -0.000234379 0.000220264 0.000095232 12 1 0.000137790 0.000045810 -0.000104294 13 1 0.000072569 -0.000063872 -0.000031605 14 1 -0.000016873 0.000019103 -0.000004945 15 1 -0.000028640 0.000005143 -0.000021272 16 1 0.000001065 -0.000005952 0.000002272 17 1 0.000005861 -0.000001361 0.000000013 18 1 -0.000005124 -0.000001784 0.000002163 19 1 0.000000161 -0.000003571 -0.000008573 20 1 -0.000001502 0.000008002 -0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.006104644 RMS 0.001533638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004831293 RMS 0.000702763 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.00219 0.00238 0.00253 0.00304 Eigenvalues --- 0.03494 0.03663 0.03963 0.04163 0.04630 Eigenvalues --- 0.05227 0.05429 0.05453 0.06149 0.06335 Eigenvalues --- 0.06612 0.07962 0.08323 0.10712 0.11260 Eigenvalues --- 0.12569 0.13251 0.13584 0.14517 0.15050 Eigenvalues --- 0.15403 0.15873 0.16505 0.16858 0.18348 Eigenvalues --- 0.20924 0.21825 0.24213 0.25861 0.28438 Eigenvalues --- 0.29397 0.31359 0.33488 0.33533 0.34150 Eigenvalues --- 0.34416 0.34614 0.34777 0.34805 0.34826 Eigenvalues --- 0.34850 0.34975 0.35023 0.35161 0.35519 Eigenvalues --- 0.36196 0.44116 0.892471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05468541D-04 EMin= 1.40186834D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01531125 RMS(Int)= 0.00017058 Iteration 2 RMS(Cart)= 0.00023036 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002472 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000319 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27584 -0.00047 0.00000 -0.00066 -0.00066 2.27518 R2 2.60923 0.00030 0.00000 0.00090 0.00090 2.61013 R3 2.85366 0.00039 0.00000 0.00053 0.00053 2.85419 R4 2.71911 0.00011 0.00000 -0.00074 -0.00074 2.71837 R5 2.87476 -0.00001 0.00000 0.00015 0.00015 2.87491 R6 2.08083 0.00004 0.00000 0.00026 0.00026 2.08109 R7 2.07533 0.00006 0.00000 0.00032 0.00032 2.07565 R8 2.89534 -0.00000 0.00000 -0.00028 -0.00028 2.89506 R9 2.07045 -0.00001 0.00000 0.00002 0.00002 2.07046 R10 2.07250 -0.00001 0.00000 0.00002 0.00002 2.07252 R11 2.07226 -0.00001 0.00000 -0.00002 -0.00002 2.07224 R12 2.89947 0.00001 0.00000 0.00012 0.00012 2.89959 R13 2.07737 -0.00001 0.00000 0.00001 0.00001 2.07738 R14 2.07677 0.00000 0.00000 -0.00001 -0.00001 2.07676 R15 2.07388 -0.00002 0.00000 -0.00008 -0.00008 2.07380 R16 2.07476 -0.00001 0.00000 -0.00007 -0.00007 2.07469 R17 2.06176 -0.00001 0.00000 -0.00002 -0.00002 2.06174 R18 2.07084 -0.00011 0.00000 0.00016 0.00016 2.07100 R19 2.07164 0.00008 0.00000 -0.00024 -0.00024 2.07140 A1 2.13243 -0.00141 0.00000 -0.00378 -0.00391 2.12852 A2 2.18164 0.00085 0.00000 0.00259 0.00246 2.18410 A3 1.96341 0.00088 0.00000 0.00415 0.00402 1.96743 A4 2.02426 0.00047 0.00000 0.00020 0.00020 2.02446 A5 1.88932 -0.00004 0.00000 -0.00015 -0.00015 1.88918 A6 1.91160 0.00016 0.00000 0.00214 0.00214 1.91374 A7 1.90828 0.00001 0.00000 -0.00046 -0.00046 1.90782 A8 1.93100 -0.00007 0.00000 -0.00032 -0.00032 1.93068 A9 1.93673 -0.00005 0.00000 -0.00050 -0.00050 1.93623 A10 1.88684 0.00000 0.00000 -0.00068 -0.00068 1.88616 A11 1.94194 -0.00000 0.00000 0.00020 0.00020 1.94214 A12 1.94036 -0.00000 0.00000 0.00001 0.00001 1.94038 A13 1.93982 0.00000 0.00000 -0.00001 -0.00001 1.93981 A14 1.88059 0.00000 0.00000 -0.00009 -0.00009 1.88051 A15 1.88060 0.00000 0.00000 -0.00007 -0.00007 1.88053 A16 1.87768 0.00000 0.00000 -0.00006 -0.00006 1.87762 A17 1.96769 -0.00000 0.00000 -0.00010 -0.00010 1.96759 A18 1.90917 0.00000 0.00000 -0.00001 -0.00001 1.90916 A19 1.90960 -0.00000 0.00000 0.00013 0.00013 1.90972 A20 1.91115 0.00000 0.00000 0.00006 0.00006 1.91120 A21 1.90991 0.00000 0.00000 -0.00003 -0.00003 1.90987 A22 1.85279 0.00000 0.00000 -0.00003 -0.00003 1.85276 A23 1.96450 0.00004 0.00000 0.00020 0.00020 1.96471 A24 1.89305 -0.00002 0.00000 -0.00033 -0.00033 1.89272 A25 1.89747 -0.00004 0.00000 -0.00009 -0.00009 1.89738 A26 1.92234 -0.00001 0.00000 0.00005 0.00005 1.92239 A27 1.92114 0.00000 0.00000 0.00009 0.00009 1.92123 A28 1.86221 0.00001 0.00000 0.00007 0.00007 1.86227 A29 1.92895 0.00006 0.00000 -0.00001 -0.00001 1.92894 A30 1.90621 -0.00045 0.00000 -0.00121 -0.00121 1.90500 A31 1.92422 0.00053 0.00000 0.00220 0.00220 1.92642 A32 1.91876 0.00013 0.00000 -0.00104 -0.00104 1.91772 A33 1.91972 -0.00025 0.00000 -0.00012 -0.00012 1.91959 A34 1.86490 -0.00002 0.00000 0.00018 0.00018 1.86508 D1 1.50796 -0.00483 0.00000 0.00000 0.00000 1.50797 D2 -1.74296 -0.00175 0.00000 0.02845 0.02838 -1.71458 D3 -0.08445 0.00151 0.00000 -0.00311 -0.00308 -0.08753 D4 2.02858 0.00141 0.00000 -0.00519 -0.00516 2.02342 D5 -2.21052 0.00143 0.00000 -0.00441 -0.00439 -2.21491 D6 -3.11306 -0.00151 0.00000 -0.03203 -0.03206 3.13806 D7 -1.00003 -0.00160 0.00000 -0.03412 -0.03414 -1.03417 D8 1.04405 -0.00158 0.00000 -0.03334 -0.03337 1.01068 D9 -3.07235 -0.00003 0.00000 -0.01983 -0.01983 -3.09218 D10 1.10401 -0.00001 0.00000 -0.02062 -0.02062 1.08339 D11 -0.96053 -0.00012 0.00000 -0.02080 -0.02080 -0.98133 D12 -3.13504 -0.00006 0.00000 -0.00427 -0.00427 -3.13931 D13 1.01661 -0.00007 0.00000 -0.00423 -0.00423 1.01238 D14 -1.00193 -0.00005 0.00000 -0.00408 -0.00408 -1.00602 D15 -1.04033 0.00006 0.00000 -0.00193 -0.00193 -1.04226 D16 3.11132 0.00005 0.00000 -0.00189 -0.00189 3.10944 D17 1.09278 0.00007 0.00000 -0.00174 -0.00174 1.09104 D18 1.05406 -0.00001 0.00000 -0.00332 -0.00332 1.05074 D19 -1.07748 -0.00002 0.00000 -0.00327 -0.00327 -1.08075 D20 -3.09602 -0.00000 0.00000 -0.00313 -0.00313 -3.09915 D21 3.14123 0.00000 0.00000 -0.00020 -0.00020 3.14104 D22 -1.01113 0.00000 0.00000 -0.00020 -0.00020 -1.01133 D23 1.01169 -0.00000 0.00000 -0.00018 -0.00018 1.01152 D24 -1.04573 -0.00000 0.00000 -0.00017 -0.00017 -1.04590 D25 1.08509 -0.00000 0.00000 -0.00017 -0.00017 1.08492 D26 3.10791 -0.00000 0.00000 -0.00014 -0.00014 3.10777 D27 1.04538 -0.00000 0.00000 -0.00024 -0.00024 1.04513 D28 -3.10699 -0.00000 0.00000 -0.00025 -0.00025 -3.10724 D29 -1.08417 -0.00000 0.00000 -0.00022 -0.00022 -1.08439 D30 -3.13983 -0.00000 0.00000 0.00023 0.00023 -3.13960 D31 -1.02494 -0.00000 0.00000 -0.00002 -0.00002 -1.02496 D32 1.02367 0.00001 0.00000 0.00014 0.00014 1.02381 D33 1.01365 -0.00001 0.00000 0.00027 0.00027 1.01392 D34 3.12854 -0.00000 0.00000 0.00002 0.00002 3.12856 D35 -1.10604 0.00001 0.00000 0.00018 0.00018 -1.10586 D36 -1.01046 -0.00001 0.00000 0.00030 0.00030 -1.01016 D37 1.10443 -0.00001 0.00000 0.00004 0.00004 1.10447 D38 -3.13015 0.00001 0.00000 0.00021 0.00021 -3.12994 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.066575 0.001800 NO RMS Displacement 0.015305 0.001200 NO Predicted change in Energy=-5.327961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236978 -1.544977 0.590497 2 6 0 0.073903 -0.690906 1.380094 3 8 0 1.279477 -0.721747 2.053453 4 6 0 2.397489 -0.125673 1.372260 5 6 0 6.146958 0.092200 2.458525 6 6 0 4.895531 0.286865 1.596520 7 6 0 3.637292 -0.318661 2.232559 8 6 0 -0.816668 0.443111 1.829658 9 1 0 -1.755294 0.435814 1.273541 10 1 0 -1.017997 0.338735 2.901865 11 1 0 -0.308180 1.404617 1.693765 12 1 0 2.202526 0.945636 1.207722 13 1 0 2.522091 -0.603862 0.391311 14 1 0 3.779009 -1.393739 2.401155 15 1 0 3.457208 0.133945 3.216457 16 1 0 4.737322 1.360323 1.420090 17 1 0 5.058899 -0.164671 0.608000 18 1 0 7.030107 0.532397 1.982390 19 1 0 6.027803 0.562938 3.441897 20 1 0 6.351885 -0.972345 2.623573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203972 0.000000 3 O 2.262208 1.381222 0.000000 4 C 3.092894 2.391360 1.438499 0.000000 5 C 6.850147 6.217577 4.951662 3.909725 0.000000 6 C 5.541694 4.924528 3.781789 2.541789 1.531998 7 C 4.382942 3.682798 2.398717 1.521337 2.553095 8 C 2.413308 1.510370 2.408485 3.295988 7.000764 9 H 2.587541 2.151003 3.340367 4.191733 7.997990 10 H 3.082334 2.137333 2.668860 3.771063 7.182890 11 H 3.149981 2.153043 2.677957 3.125028 6.631448 12 H 3.540522 2.690542 2.085053 1.101266 4.225092 13 H 2.921957 2.641760 2.078630 1.098386 4.230548 14 H 4.407891 3.906962 2.611538 2.138974 2.796156 15 H 4.833369 3.936923 2.612910 2.142771 2.794809 16 H 5.820022 5.094764 4.085689 2.772235 2.161841 17 H 5.472829 5.071808 4.084568 2.769244 2.162012 18 H 7.685270 7.088583 5.886227 4.718735 1.095642 19 H 7.198699 6.424335 5.111241 4.235181 1.096729 20 H 6.919135 6.406131 5.110495 4.233188 1.096581 6 7 8 9 10 6 C 0.000000 7 C 1.534397 0.000000 8 C 5.719089 4.536560 0.000000 9 H 6.660328 5.528917 1.091027 0.000000 10 H 6.056107 4.748879 1.095927 1.790104 0.000000 11 H 5.323291 4.338978 1.096139 1.791454 1.760525 12 H 2.799539 2.169629 3.123278 3.991064 3.689203 13 H 2.806981 2.171452 3.783161 4.489463 4.441125 14 H 2.172208 1.097407 4.982055 5.936943 5.124787 15 H 2.171716 1.097879 4.503866 5.571017 4.490921 16 H 1.099303 2.165446 5.644096 6.559745 6.030174 17 H 1.098975 2.164225 6.031926 6.872900 6.514898 18 H 2.183025 3.506862 7.848769 8.814481 8.102773 19 H 2.182584 2.820330 7.032812 8.080503 7.070021 20 H 2.182067 2.819435 7.349964 8.338577 7.490764 11 12 13 14 15 11 H 0.000000 12 H 2.598181 0.000000 13 H 3.706860 1.780335 0.000000 14 H 5.003630 3.063047 2.498644 0.000000 15 H 4.255743 2.503615 3.065983 1.761276 0.000000 16 H 5.053113 2.577258 3.134271 3.076639 2.523811 17 H 5.696234 3.122709 2.583648 2.522723 3.075488 18 H 7.395575 4.906773 4.913739 3.801974 3.800959 19 H 6.626392 4.446430 4.791400 3.157341 2.615877 20 H 7.132388 4.785444 4.448157 2.616627 3.155082 16 17 18 19 20 16 H 0.000000 17 H 1.757415 0.000000 18 H 2.501701 2.502102 0.000000 19 H 2.527621 3.082071 1.770793 0.000000 20 H 3.081643 2.527189 1.770692 1.769682 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4297048 0.6978182 0.6693848 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2509012438 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003801 -0.002476 0.002176 Rot= 1.000000 -0.000781 -0.000211 -0.000250 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314653494 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001394611 0.001614053 -0.002329821 2 6 -0.001769006 -0.003381471 0.002926598 3 8 -0.000139726 0.003933635 0.000416653 4 6 0.000506871 -0.002164567 -0.001032415 5 6 0.000070004 -0.000014165 0.000057591 6 6 -0.000089567 0.000012662 -0.000034165 7 6 0.000007948 0.000008844 -0.000028356 8 6 0.000006706 0.000016132 0.000056980 9 1 0.000010118 -0.000007440 -0.000006673 10 1 -0.000004306 0.000010083 -0.000016003 11 1 -0.000009801 0.000006532 0.000003896 12 1 0.000029131 -0.000010505 -0.000011690 13 1 0.000000729 -0.000001456 -0.000001729 14 1 0.000011138 -0.000003969 0.000007092 15 1 -0.000012397 -0.000001295 0.000007803 16 1 -0.000005646 -0.000005404 0.000000204 17 1 0.000009361 -0.000003640 0.000002920 18 1 -0.000016469 0.000001398 -0.000007984 19 1 -0.000000891 -0.000006420 -0.000011172 20 1 0.000001193 -0.000003006 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933635 RMS 0.000955744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003784429 RMS 0.000504601 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.28D-05 DEPred=-5.33D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.5848D-01 2.2384D-01 Trust test= 9.91D-01 RLast= 7.46D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00219 0.00238 0.00253 0.00304 Eigenvalues --- 0.03494 0.03717 0.03964 0.04163 0.04630 Eigenvalues --- 0.05228 0.05429 0.05452 0.06143 0.06337 Eigenvalues --- 0.06606 0.07962 0.08323 0.10710 0.11250 Eigenvalues --- 0.12567 0.13251 0.13603 0.14517 0.15051 Eigenvalues --- 0.15388 0.15882 0.16505 0.16827 0.18348 Eigenvalues --- 0.20923 0.21829 0.24171 0.25853 0.28457 Eigenvalues --- 0.29399 0.31369 0.33420 0.33497 0.34147 Eigenvalues --- 0.34416 0.34608 0.34777 0.34794 0.34826 Eigenvalues --- 0.34850 0.34975 0.35022 0.35154 0.35517 Eigenvalues --- 0.36176 0.44133 0.892621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.42962190D-07 EMin= 1.40285114D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00032452 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27518 0.00002 -0.00000 0.00003 0.00003 2.27521 R2 2.61013 -0.00002 0.00000 -0.00004 -0.00004 2.61009 R3 2.85419 0.00003 0.00000 0.00005 0.00005 2.85424 R4 2.71837 -0.00001 -0.00000 -0.00012 -0.00012 2.71825 R5 2.87491 -0.00002 0.00000 -0.00003 -0.00003 2.87488 R6 2.08109 -0.00001 0.00000 -0.00003 -0.00003 2.08107 R7 2.07565 0.00000 0.00000 0.00002 0.00002 2.07567 R8 2.89506 0.00007 -0.00000 0.00027 0.00027 2.89533 R9 2.07046 -0.00001 0.00000 -0.00003 -0.00003 2.07044 R10 2.07252 -0.00001 0.00000 -0.00004 -0.00004 2.07248 R11 2.07224 0.00000 -0.00000 -0.00000 -0.00000 2.07224 R12 2.89959 -0.00004 0.00000 -0.00012 -0.00012 2.89947 R13 2.07738 -0.00000 0.00000 -0.00002 -0.00002 2.07737 R14 2.07676 0.00000 -0.00000 -0.00000 -0.00000 2.07676 R15 2.07380 0.00001 -0.00000 0.00002 0.00002 2.07382 R16 2.07469 0.00001 -0.00000 0.00003 0.00003 2.07472 R17 2.06174 -0.00001 -0.00000 0.00000 0.00000 2.06174 R18 2.07100 -0.00002 0.00000 -0.00006 -0.00006 2.07095 R19 2.07140 0.00000 -0.00000 -0.00001 -0.00001 2.07140 A1 2.12852 -0.00017 -0.00000 -0.00031 -0.00031 2.12821 A2 2.18410 0.00023 0.00000 0.00020 0.00020 2.18430 A3 1.96743 0.00006 0.00000 0.00008 0.00009 1.96751 A4 2.02446 0.00004 0.00000 0.00026 0.00026 2.02472 A5 1.88918 -0.00004 -0.00000 -0.00015 -0.00015 1.88903 A6 1.91374 0.00004 0.00000 0.00030 0.00030 1.91404 A7 1.90782 0.00001 -0.00000 0.00002 0.00002 1.90784 A8 1.93068 -0.00001 -0.00000 -0.00006 -0.00006 1.93062 A9 1.93623 0.00001 -0.00000 -0.00002 -0.00002 1.93621 A10 1.88616 -0.00001 -0.00000 -0.00008 -0.00008 1.88608 A11 1.94214 -0.00002 0.00000 -0.00016 -0.00016 1.94198 A12 1.94038 0.00000 0.00000 0.00000 0.00000 1.94038 A13 1.93981 0.00001 -0.00000 -0.00000 -0.00000 1.93981 A14 1.88051 0.00001 -0.00000 0.00006 0.00006 1.88056 A15 1.88053 0.00001 -0.00000 0.00006 0.00006 1.88059 A16 1.87762 -0.00000 -0.00000 0.00004 0.00004 1.87766 A17 1.96759 0.00000 -0.00000 0.00001 0.00001 1.96760 A18 1.90916 0.00001 -0.00000 0.00005 0.00005 1.90921 A19 1.90972 -0.00001 0.00000 -0.00014 -0.00014 1.90959 A20 1.91120 -0.00001 0.00000 -0.00000 -0.00000 1.91120 A21 1.90987 0.00001 -0.00000 0.00004 0.00004 1.90991 A22 1.85276 0.00000 -0.00000 0.00004 0.00004 1.85280 A23 1.96471 -0.00001 0.00000 -0.00000 -0.00000 1.96470 A24 1.89272 0.00001 -0.00000 0.00011 0.00011 1.89283 A25 1.89738 -0.00001 -0.00000 -0.00010 -0.00010 1.89728 A26 1.92239 -0.00000 0.00000 -0.00000 -0.00000 1.92238 A27 1.92123 0.00001 0.00000 0.00005 0.00005 1.92128 A28 1.86227 -0.00000 0.00000 -0.00005 -0.00005 1.86223 A29 1.92894 -0.00003 -0.00000 -0.00020 -0.00020 1.92874 A30 1.90500 0.00002 -0.00000 0.00011 0.00011 1.90511 A31 1.92642 0.00002 0.00000 0.00014 0.00014 1.92656 A32 1.91772 0.00000 -0.00000 -0.00002 -0.00002 1.91770 A33 1.91959 -0.00000 -0.00000 -0.00005 -0.00005 1.91954 A34 1.86508 -0.00001 0.00000 0.00004 0.00004 1.86511 D1 1.50797 -0.00378 0.00000 0.00000 -0.00000 1.50796 D2 -1.71458 -0.00233 0.00000 -0.00025 -0.00024 -1.71483 D3 -0.08753 0.00074 -0.00000 -0.00032 -0.00032 -0.08785 D4 2.02342 0.00074 -0.00000 -0.00041 -0.00041 2.02301 D5 -2.21491 0.00075 -0.00000 -0.00022 -0.00022 -2.21513 D6 3.13806 -0.00074 -0.00000 -0.00004 -0.00004 3.13802 D7 -1.03417 -0.00075 -0.00000 -0.00012 -0.00013 -1.03430 D8 1.01068 -0.00074 -0.00000 0.00007 0.00006 1.01075 D9 -3.09218 -0.00000 -0.00000 0.00003 0.00003 -3.09215 D10 1.08339 0.00001 -0.00000 0.00002 0.00001 1.08340 D11 -0.98133 -0.00001 -0.00000 -0.00008 -0.00008 -0.98141 D12 -3.13931 -0.00001 -0.00000 0.00027 0.00027 -3.13904 D13 1.01238 -0.00001 -0.00000 0.00020 0.00020 1.01258 D14 -1.00602 -0.00001 -0.00000 0.00026 0.00026 -1.00576 D15 -1.04226 0.00001 -0.00000 0.00051 0.00051 -1.04175 D16 3.10944 0.00001 -0.00000 0.00044 0.00044 3.10988 D17 1.09104 0.00001 -0.00000 0.00050 0.00050 1.09154 D18 1.05074 0.00000 -0.00000 0.00036 0.00036 1.05110 D19 -1.08075 0.00000 -0.00000 0.00029 0.00029 -1.08046 D20 -3.09915 0.00000 -0.00000 0.00034 0.00034 -3.09881 D21 3.14104 0.00000 -0.00000 0.00016 0.00016 3.14119 D22 -1.01133 0.00000 -0.00000 0.00020 0.00020 -1.01114 D23 1.01152 0.00000 -0.00000 0.00019 0.00019 1.01171 D24 -1.04590 -0.00000 -0.00000 0.00013 0.00013 -1.04577 D25 1.08492 -0.00000 -0.00000 0.00017 0.00017 1.08508 D26 3.10777 -0.00000 -0.00000 0.00016 0.00016 3.10793 D27 1.04513 0.00000 -0.00000 0.00018 0.00018 1.04532 D28 -3.10724 0.00000 -0.00000 0.00022 0.00022 -3.10701 D29 -1.08439 0.00000 -0.00000 0.00022 0.00022 -1.08417 D30 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D31 -1.02496 0.00001 -0.00000 0.00012 0.00012 -1.02485 D32 1.02381 0.00001 0.00000 0.00009 0.00009 1.02390 D33 1.01392 -0.00001 0.00000 -0.00008 -0.00008 1.01384 D34 3.12856 0.00000 0.00000 0.00005 0.00005 3.12860 D35 -1.10586 0.00000 0.00000 0.00002 0.00002 -1.10584 D36 -1.01016 -0.00001 0.00000 -0.00015 -0.00015 -1.01031 D37 1.10447 -0.00000 0.00000 -0.00002 -0.00002 1.10445 D38 -3.12994 -0.00000 0.00000 -0.00005 -0.00005 -3.12999 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-7.437624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.204 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3812 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4385 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5213 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1013 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0984 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0001 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.9554 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.1397 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 112.7252 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 115.993 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.242 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.6491 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3102 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6199 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.9378 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.069 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2762 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1753 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1429 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.745 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7465 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5795 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7345 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3867 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4192 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5037 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4276 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1554 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5695 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4448 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7119 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1447 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0782 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.7004 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.5199 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.1487 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.3757 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8771 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9845 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8611 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 86.4 -DE/DX = -0.0038 ! ! D2 D(8,2,3,4) -98.2383 -DE/DX = -0.0023 ! ! D3 D(1,2,8,9) -5.0151 -DE/DX = 0.0007 ! ! D4 D(1,2,8,10) 115.9333 -DE/DX = 0.0007 ! ! D5 D(1,2,8,11) -126.9051 -DE/DX = 0.0007 ! ! D6 D(3,2,8,9) 179.7978 -DE/DX = -0.0007 ! ! D7 D(3,2,8,10) -59.2538 -DE/DX = -0.0007 ! ! D8 D(3,2,8,11) 57.9078 -DE/DX = -0.0007 ! ! D9 D(2,3,4,7) -177.1686 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 62.0736 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -56.2259 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.8694 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0051 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.6405 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7169 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.1576 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.512 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.203 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.9225 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5681 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9681 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9452 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9556 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9256 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1611 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0619 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8818 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0315 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1307 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.8858 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7261 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6599 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0935 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2532 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3608 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.878 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2817 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01443644 RMS(Int)= 0.00406627 Iteration 2 RMS(Cart)= 0.00015496 RMS(Int)= 0.00406448 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00406448 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406448 Iteration 1 RMS(Cart)= 0.00549763 RMS(Int)= 0.00154624 Iteration 2 RMS(Cart)= 0.00209182 RMS(Int)= 0.00171867 Iteration 3 RMS(Cart)= 0.00079530 RMS(Int)= 0.00186110 Iteration 4 RMS(Cart)= 0.00030229 RMS(Int)= 0.00192360 Iteration 5 RMS(Cart)= 0.00011489 RMS(Int)= 0.00194841 Iteration 6 RMS(Cart)= 0.00004366 RMS(Int)= 0.00195799 Iteration 7 RMS(Cart)= 0.00001659 RMS(Int)= 0.00196165 Iteration 8 RMS(Cart)= 0.00000631 RMS(Int)= 0.00196304 Iteration 9 RMS(Cart)= 0.00000240 RMS(Int)= 0.00196357 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00196377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.265524 -1.579578 0.629574 2 6 0 0.072287 -0.703668 1.383504 3 8 0 1.280038 -0.738366 2.052724 4 6 0 2.393079 -0.126539 1.377508 5 6 0 6.144346 0.093838 2.457313 6 6 0 4.889520 0.295250 1.601566 7 6 0 3.636124 -0.326315 2.231525 8 6 0 -0.800548 0.450714 1.815852 9 1 0 -1.746682 0.438867 1.272670 10 1 0 -0.988334 0.375844 2.892974 11 1 0 -0.284441 1.403192 1.648501 12 1 0 2.192607 0.946157 1.229479 13 1 0 2.517362 -0.589372 0.389158 14 1 0 3.783795 -1.403100 2.383421 15 1 0 3.456280 0.110336 3.222676 16 1 0 4.725367 1.370439 1.441902 17 1 0 5.052654 -0.140383 0.605889 18 1 0 7.023831 0.545950 1.985601 19 1 0 6.025398 0.548782 3.448103 20 1 0 6.355223 -0.972048 2.605392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204054 0.000000 3 O 2.263129 1.381202 0.000000 4 C 3.120721 2.391483 1.438441 0.000000 5 C 6.872219 6.217635 4.951541 3.909802 0.000000 6 C 5.570837 4.924542 3.781570 2.541717 1.532142 7 C 4.399974 3.682726 2.398521 1.521321 2.553172 8 C 2.411554 1.510419 2.408082 3.274847 6.983580 9 H 2.584864 2.150888 3.339968 4.179509 7.986911 10 H 3.077192 2.137467 2.663268 3.739383 7.151535 11 H 3.152061 2.153216 2.682771 3.095582 6.610438 12 H 3.575141 2.690985 2.085218 1.101262 4.224958 13 H 2.963573 2.642003 2.078611 1.098406 4.230728 14 H 4.416346 3.906959 2.611519 2.139056 2.796155 15 H 4.840641 3.936567 2.612492 2.142697 2.794952 16 H 5.854184 5.094750 4.085395 2.772121 2.162007 17 H 5.509525 5.072083 4.084550 2.769282 2.162041 18 H 7.713065 7.088584 5.886012 4.718674 1.095632 19 H 7.214549 6.424230 5.110996 4.235229 1.096716 20 H 6.935939 6.406272 5.110534 4.233340 1.096591 6 7 8 9 10 6 C 0.000000 7 C 1.534338 0.000000 8 C 5.696223 4.523342 0.000000 9 H 6.645898 5.520825 1.091034 0.000000 10 H 6.018588 4.723998 1.095929 1.790097 0.000000 11 H 5.291465 4.324574 1.096169 1.791458 1.760574 12 H 2.799191 2.169568 3.090028 3.972053 3.634674 13 H 2.807066 2.171438 3.758426 4.474365 4.414821 14 H 2.172168 1.097426 4.977445 5.934036 5.118350 15 H 2.171720 1.097902 4.496175 5.566081 4.464727 16 H 1.099304 2.165393 5.614398 6.540938 5.978395 17 H 1.098982 2.164213 6.006112 6.856463 6.480030 18 H 2.183030 3.506834 7.826800 8.800093 8.065175 19 H 2.182704 2.820370 7.019074 8.071543 7.037791 20 H 2.182200 2.819618 7.338439 8.331128 7.471770 11 12 13 14 15 11 H 0.000000 12 H 2.553473 0.000000 13 H 3.661469 1.780296 0.000000 14 H 4.996591 3.063081 2.498617 0.000000 15 H 4.259400 2.503657 3.065939 1.761279 0.000000 16 H 5.014173 2.576822 3.134392 3.076610 2.523806 17 H 5.652808 3.122387 2.583847 2.522712 3.075523 18 H 7.366094 4.906385 4.913842 3.801958 3.800992 19 H 6.616846 4.446402 4.791540 3.157241 2.615993 20 H 7.116358 4.785397 4.448293 2.616738 3.155388 16 17 18 19 20 16 H 0.000000 17 H 1.757446 0.000000 18 H 2.501665 2.502039 0.000000 19 H 2.527854 3.082103 1.770816 0.000000 20 H 3.081783 2.527126 1.770733 1.769709 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4298662 0.6974431 0.6690566 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2245907770 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008539 -0.042578 0.006419 Rot= 0.999989 0.004737 -0.000418 -0.000095 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314274821 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002413501 0.001881385 -0.002555116 2 6 -0.003960790 -0.004337349 0.005367390 3 8 0.000698574 0.002914568 -0.001100867 4 6 0.000359538 -0.001513936 -0.000568287 5 6 0.000013295 -0.000006454 0.000008238 6 6 -0.000009977 0.000007346 0.000006873 7 6 0.000067623 -0.000013458 -0.000043203 8 6 0.000320243 0.000954366 -0.000890490 9 1 0.000061318 0.000132827 -0.000075880 10 1 0.000117624 -0.000221755 -0.000101714 11 1 -0.000252206 0.000221394 0.000091387 12 1 0.000144686 0.000021529 -0.000095907 13 1 0.000068197 -0.000056370 -0.000014854 14 1 -0.000010988 0.000018688 -0.000000045 15 1 -0.000030262 0.000003635 -0.000016978 16 1 0.000004109 -0.000006752 0.000004019 17 1 0.000008609 -0.000002178 -0.000000963 18 1 -0.000008341 -0.000001506 -0.000000996 19 1 -0.000002101 -0.000003858 -0.000010142 20 1 -0.000002652 0.000007877 -0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005367390 RMS 0.001253110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003690712 RMS 0.000567158 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.00219 0.00238 0.00253 0.00304 Eigenvalues --- 0.03494 0.03716 0.03964 0.04163 0.04630 Eigenvalues --- 0.05229 0.05429 0.05453 0.06144 0.06337 Eigenvalues --- 0.06605 0.07962 0.08323 0.10709 0.11248 Eigenvalues --- 0.12566 0.13251 0.13599 0.14517 0.15051 Eigenvalues --- 0.15389 0.15880 0.16504 0.16827 0.18348 Eigenvalues --- 0.20923 0.21814 0.24166 0.25851 0.28457 Eigenvalues --- 0.29398 0.31368 0.33406 0.33497 0.34147 Eigenvalues --- 0.34416 0.34607 0.34777 0.34793 0.34826 Eigenvalues --- 0.34850 0.34975 0.35022 0.35153 0.35517 Eigenvalues --- 0.36175 0.44137 0.892621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.01816077D-04 EMin= 1.40297768D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01384793 RMS(Int)= 0.00014142 Iteration 2 RMS(Cart)= 0.00019029 RMS(Int)= 0.00002304 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002304 Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27533 -0.00045 0.00000 -0.00055 -0.00055 2.27478 R2 2.61009 0.00021 0.00000 0.00045 0.00045 2.61054 R3 2.85428 0.00041 0.00000 0.00069 0.00069 2.85497 R4 2.71826 0.00015 0.00000 -0.00079 -0.00079 2.71747 R5 2.87488 -0.00001 0.00000 0.00013 0.00013 2.87501 R6 2.08108 0.00001 0.00000 0.00014 0.00014 2.08122 R7 2.07569 0.00004 0.00000 0.00028 0.00028 2.07597 R8 2.89533 -0.00000 0.00000 -0.00001 -0.00001 2.89532 R9 2.07045 -0.00001 0.00000 -0.00001 -0.00001 2.07043 R10 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R11 2.07226 -0.00001 0.00000 -0.00002 -0.00002 2.07223 R12 2.89948 -0.00000 0.00000 -0.00003 -0.00003 2.89945 R13 2.07738 -0.00001 0.00000 -0.00001 -0.00001 2.07737 R14 2.07677 0.00000 0.00000 -0.00001 -0.00001 2.07677 R15 2.07383 -0.00002 0.00000 -0.00006 -0.00006 2.07377 R16 2.07473 -0.00001 0.00000 -0.00004 -0.00004 2.07470 R17 2.06176 -0.00002 0.00000 -0.00004 -0.00004 2.06171 R18 2.07101 -0.00011 0.00000 0.00011 0.00011 2.07112 R19 2.07146 0.00006 0.00000 -0.00030 -0.00030 2.07116 A1 2.12992 -0.00137 0.00000 -0.00393 -0.00405 2.12586 A2 2.18107 0.00074 0.00000 0.00229 0.00217 2.18325 A3 1.96689 0.00089 0.00000 0.00439 0.00427 1.97116 A4 2.02471 0.00058 0.00000 0.00117 0.00117 2.02588 A5 1.88902 -0.00005 0.00000 -0.00034 -0.00034 1.88868 A6 1.91404 0.00016 0.00000 0.00240 0.00240 1.91644 A7 1.90784 0.00001 0.00000 -0.00046 -0.00046 1.90739 A8 1.93062 -0.00007 0.00000 -0.00037 -0.00037 1.93025 A9 1.93621 -0.00005 0.00000 -0.00049 -0.00049 1.93571 A10 1.88608 0.00001 0.00000 -0.00069 -0.00069 1.88539 A11 1.94197 -0.00001 0.00000 0.00002 0.00002 1.94200 A12 1.94038 -0.00000 0.00000 -0.00001 -0.00001 1.94036 A13 1.93981 0.00000 0.00000 -0.00001 -0.00001 1.93980 A14 1.88057 0.00000 0.00000 -0.00000 -0.00000 1.88056 A15 1.88060 0.00000 0.00000 0.00000 0.00000 1.88060 A16 1.87766 0.00000 0.00000 0.00000 0.00000 1.87766 A17 1.96760 0.00000 0.00000 -0.00010 -0.00010 1.96750 A18 1.90921 -0.00000 0.00000 0.00001 0.00001 1.90922 A19 1.90958 -0.00001 0.00000 -0.00002 -0.00002 1.90956 A20 1.91120 0.00000 0.00000 0.00007 0.00007 1.91127 A21 1.90992 0.00000 0.00000 0.00002 0.00002 1.90994 A22 1.85280 0.00000 0.00000 0.00002 0.00002 1.85282 A23 1.96470 0.00004 0.00000 0.00016 0.00016 1.96486 A24 1.89283 -0.00001 0.00000 -0.00016 -0.00016 1.89266 A25 1.89728 -0.00004 0.00000 -0.00018 -0.00018 1.89710 A26 1.92238 -0.00001 0.00000 -0.00000 -0.00000 1.92238 A27 1.92128 0.00001 0.00000 0.00016 0.00016 1.92144 A28 1.86223 0.00001 0.00000 0.00000 0.00000 1.86223 A29 1.92871 0.00004 0.00000 -0.00047 -0.00047 1.92824 A30 1.90513 -0.00045 0.00000 -0.00113 -0.00113 1.90400 A31 1.92657 0.00056 0.00000 0.00267 0.00267 1.92924 A32 1.91769 0.00013 0.00000 -0.00109 -0.00109 1.91660 A33 1.91955 -0.00026 0.00000 -0.00023 -0.00024 1.91931 A34 1.86511 -0.00002 0.00000 0.00026 0.00026 1.86537 D1 1.57079 -0.00369 0.00000 0.00000 0.00000 1.57080 D2 -1.67623 -0.00108 0.00000 0.02744 0.02738 -1.64885 D3 -0.10025 0.00128 0.00000 -0.00327 -0.00324 -0.10350 D4 2.01060 0.00117 0.00000 -0.00564 -0.00562 2.00498 D5 -2.22753 0.00121 0.00000 -0.00445 -0.00443 -2.23196 D6 -3.13276 -0.00127 0.00000 -0.03122 -0.03125 3.11918 D7 -1.02191 -0.00138 0.00000 -0.03360 -0.03362 -1.05553 D8 1.02315 -0.00134 0.00000 -0.03241 -0.03243 0.99072 D9 -3.09215 -0.00003 0.00000 -0.01855 -0.01855 -3.11070 D10 1.08340 -0.00001 0.00000 -0.01932 -0.01932 1.06408 D11 -0.98141 -0.00011 0.00000 -0.01963 -0.01963 -1.00104 D12 -3.13904 -0.00006 0.00000 -0.00388 -0.00388 3.14026 D13 1.01258 -0.00007 0.00000 -0.00387 -0.00387 1.00871 D14 -1.00576 -0.00005 0.00000 -0.00369 -0.00369 -1.00946 D15 -1.04175 0.00006 0.00000 -0.00138 -0.00138 -1.04313 D16 3.10988 0.00005 0.00000 -0.00137 -0.00137 3.10851 D17 1.09153 0.00007 0.00000 -0.00119 -0.00119 1.09034 D18 1.05110 -0.00001 0.00000 -0.00281 -0.00281 1.04829 D19 -1.08046 -0.00002 0.00000 -0.00280 -0.00280 -1.08326 D20 -3.09881 0.00000 0.00000 -0.00262 -0.00262 -3.10143 D21 3.14119 0.00000 0.00000 -0.00004 -0.00004 3.14115 D22 -1.01114 0.00000 0.00000 -0.00001 -0.00001 -1.01115 D23 1.01171 -0.00000 0.00000 0.00001 0.00001 1.01172 D24 -1.04577 -0.00000 0.00000 -0.00004 -0.00004 -1.04581 D25 1.08508 0.00000 0.00000 -0.00001 -0.00001 1.08507 D26 3.10793 -0.00000 0.00000 0.00001 0.00001 3.10794 D27 1.04532 0.00000 0.00000 -0.00006 -0.00006 1.04526 D28 -3.10701 0.00000 0.00000 -0.00002 -0.00002 -3.10703 D29 -1.08417 -0.00000 0.00000 -0.00000 -0.00000 -1.08417 D30 -3.13961 -0.00001 0.00000 0.00026 0.00026 -3.13935 D31 -1.02485 0.00000 0.00000 0.00016 0.00016 -1.02468 D32 1.02390 0.00001 0.00000 0.00027 0.00027 1.02416 D33 1.01384 -0.00001 0.00000 0.00027 0.00027 1.01411 D34 3.12861 0.00000 0.00000 0.00017 0.00017 3.12877 D35 -1.10584 0.00001 0.00000 0.00027 0.00027 -1.10557 D36 -1.01032 -0.00001 0.00000 0.00018 0.00018 -1.01013 D37 1.10445 -0.00000 0.00000 0.00008 0.00008 1.10453 D38 -3.12999 0.00001 0.00000 0.00019 0.00019 -3.12980 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.059499 0.001800 NO RMS Displacement 0.013831 0.001200 NO Predicted change in Energy=-5.134172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.272849 -1.577183 0.627258 2 6 0 0.068138 -0.711650 1.391210 3 8 0 1.281717 -0.758329 2.049558 4 6 0 2.390370 -0.137512 1.376217 5 6 0 6.140337 0.101245 2.456940 6 6 0 4.884920 0.296245 1.600586 7 6 0 3.634207 -0.330425 2.230784 8 6 0 -0.788910 0.456897 1.818340 9 1 0 -1.725445 0.468059 1.258802 10 1 0 -0.998028 0.374872 2.891063 11 1 0 -0.252955 1.401338 1.669928 12 1 0 2.184367 0.934225 1.228283 13 1 0 2.518666 -0.598654 0.387423 14 1 0 3.786787 -1.406325 2.383852 15 1 0 3.451824 0.106395 3.221375 16 1 0 4.716004 1.370530 1.439867 17 1 0 5.050360 -0.139596 0.605386 18 1 0 7.017961 0.556836 1.985126 19 1 0 6.019004 0.556571 3.447251 20 1 0 6.355909 -0.963540 2.606087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203761 0.000000 3 O 2.260561 1.381439 0.000000 4 C 3.118707 2.392200 1.438025 0.000000 5 C 6.877050 6.218374 4.950860 3.909887 0.000000 6 C 5.573122 4.925554 3.781108 2.541902 1.532135 7 C 4.403497 3.683349 2.397948 1.521391 2.553072 8 C 2.412981 1.510786 2.411998 3.264447 6.967694 9 H 2.586870 2.150858 3.342506 4.161783 7.964962 10 H 3.075909 2.137007 2.681326 3.746803 7.156786 11 H 3.155811 2.155343 2.676471 3.072701 6.571439 12 H 3.564591 2.685866 2.086627 1.101336 4.225299 13 H 2.967760 2.650556 2.078036 1.098556 4.229569 14 H 4.426676 3.911043 2.609028 2.138971 2.795945 15 H 4.841185 3.932942 2.613478 2.142611 2.795083 16 H 5.851325 5.093182 4.086330 2.772510 2.162001 17 H 5.513954 5.076150 4.083030 2.769428 2.162015 18 H 7.717108 7.089558 5.885432 4.718843 1.095626 19 H 7.217527 6.422499 5.111204 4.235318 1.096704 20 H 6.944981 6.409012 5.108744 4.233249 1.096578 6 7 8 9 10 6 C 0.000000 7 C 1.534324 0.000000 8 C 5.680280 4.511535 0.000000 9 H 6.621425 5.505288 1.091011 0.000000 10 H 6.023337 4.731914 1.095990 1.789440 0.000000 11 H 5.255835 4.292271 1.096011 1.791162 1.760663 12 H 2.799753 2.169420 3.068613 3.937623 3.633917 13 H 2.805667 2.171257 3.755233 4.462024 4.425280 14 H 2.172130 1.097393 4.972766 5.929904 5.130729 15 H 2.171812 1.097882 4.480534 5.548568 4.470164 16 H 1.099297 2.165430 5.593035 6.506881 5.978918 17 H 1.098977 2.164215 5.993674 6.834306 6.486293 18 H 2.183035 3.506761 7.809292 8.773972 8.069071 19 H 2.182679 2.820251 7.000785 8.048208 7.041385 20 H 2.182177 2.819459 7.327116 8.317027 7.480170 11 12 13 14 15 11 H 0.000000 12 H 2.520672 0.000000 13 H 3.650571 1.780033 0.000000 14 H 4.971134 3.062884 2.499239 0.000000 15 H 4.220101 2.502831 3.065805 1.761240 0.000000 16 H 4.974377 2.577657 3.132669 3.076602 2.523878 17 H 5.624311 3.123300 2.582192 2.522730 3.075586 18 H 7.326579 4.907021 4.912379 3.801772 3.801124 19 H 6.573430 4.446446 4.790559 3.156988 2.616122 20 H 7.081393 4.785563 4.447476 2.616455 3.155479 16 17 18 19 20 16 H 0.000000 17 H 1.757451 0.000000 18 H 2.501682 2.502030 0.000000 19 H 2.527832 3.082064 1.770797 0.000000 20 H 3.081760 2.527083 1.770720 1.769689 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4093838 0.6983906 0.6699189 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2989786799 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003745 -0.002922 0.002465 Rot= 1.000000 -0.000582 -0.000232 -0.000213 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314325777 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000972298 0.001081861 -0.001699040 2 6 -0.001250314 -0.002311904 0.002143480 3 8 -0.000143726 0.002753916 0.000325964 4 6 0.000427032 -0.001512056 -0.000788899 5 6 0.000015123 0.000002635 0.000007252 6 6 -0.000018467 -0.000006648 0.000005424 7 6 0.000014868 0.000008832 -0.000018047 8 6 0.000002572 0.000012003 0.000017577 9 1 0.000003210 0.000001340 -0.000006205 10 1 -0.000003638 -0.000002579 -0.000005140 11 1 -0.000011754 0.000001801 0.000004316 12 1 0.000008550 -0.000022166 0.000007799 13 1 -0.000011899 -0.000005955 0.000007943 14 1 0.000001645 0.000000697 0.000003019 15 1 -0.000005319 -0.000000636 0.000002714 16 1 0.000003321 0.000000477 0.000001315 17 1 0.000003817 -0.000000812 -0.000002195 18 1 -0.000004558 0.000000780 -0.000004095 19 1 -0.000001049 -0.000001500 -0.000001483 20 1 -0.000001712 -0.000000084 -0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753916 RMS 0.000674663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689598 RMS 0.000358729 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-05 DEPred=-5.13D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 5.5848D-01 2.1642D-01 Trust test= 9.92D-01 RLast= 7.21D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00219 0.00238 0.00253 0.00304 Eigenvalues --- 0.03493 0.03774 0.03964 0.04163 0.04630 Eigenvalues --- 0.05232 0.05430 0.05453 0.06140 0.06338 Eigenvalues --- 0.06597 0.07962 0.08323 0.10708 0.11243 Eigenvalues --- 0.12565 0.13250 0.13611 0.14517 0.15039 Eigenvalues --- 0.15347 0.15894 0.16504 0.16778 0.18340 Eigenvalues --- 0.20922 0.21828 0.24181 0.25844 0.28459 Eigenvalues --- 0.29400 0.31371 0.33402 0.33490 0.34143 Eigenvalues --- 0.34419 0.34599 0.34776 0.34788 0.34826 Eigenvalues --- 0.34851 0.34976 0.35023 0.35155 0.35515 Eigenvalues --- 0.36138 0.44069 0.892821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.44756769D-07 EMin= 1.39582492D-03 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00104996 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27478 0.00003 -0.00000 0.00004 0.00004 2.27482 R2 2.61054 -0.00000 0.00000 -0.00011 -0.00010 2.61044 R3 2.85497 0.00002 0.00000 0.00005 0.00005 2.85502 R4 2.71747 0.00003 -0.00000 0.00001 0.00001 2.71749 R5 2.87501 0.00000 0.00000 0.00001 0.00001 2.87502 R6 2.08122 -0.00002 0.00000 -0.00007 -0.00007 2.08115 R7 2.07597 -0.00001 0.00000 -0.00001 -0.00001 2.07596 R8 2.89532 0.00001 -0.00000 -0.00001 -0.00001 2.89530 R9 2.07043 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 R10 2.07247 -0.00000 -0.00000 -0.00000 -0.00000 2.07247 R11 2.07223 -0.00000 -0.00000 -0.00000 -0.00000 2.07223 R12 2.89945 -0.00001 -0.00000 -0.00003 -0.00003 2.89942 R13 2.07737 -0.00000 -0.00000 -0.00000 -0.00000 2.07737 R14 2.07677 0.00000 -0.00000 0.00001 0.00001 2.07677 R15 2.07377 -0.00000 -0.00000 0.00000 0.00000 2.07377 R16 2.07470 0.00000 -0.00000 0.00001 0.00001 2.07471 R17 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06172 R18 2.07112 -0.00000 0.00000 0.00002 0.00002 2.07114 R19 2.07116 -0.00000 -0.00000 -0.00005 -0.00005 2.07111 A1 2.12586 -0.00010 -0.00000 -0.00013 -0.00014 2.12573 A2 2.18325 0.00013 0.00000 -0.00003 -0.00002 2.18322 A3 1.97116 0.00005 0.00000 0.00012 0.00013 1.97129 A4 2.02588 0.00010 0.00000 0.00056 0.00057 2.02645 A5 1.88868 0.00002 -0.00000 0.00008 0.00008 1.88875 A6 1.91644 -0.00000 0.00000 -0.00002 -0.00002 1.91642 A7 1.90739 -0.00002 -0.00000 -0.00014 -0.00014 1.90725 A8 1.93025 -0.00001 -0.00000 -0.00002 -0.00002 1.93023 A9 1.93571 0.00000 -0.00000 0.00003 0.00003 1.93574 A10 1.88539 0.00001 -0.00000 0.00007 0.00007 1.88546 A11 1.94200 -0.00001 0.00000 -0.00004 -0.00004 1.94195 A12 1.94036 0.00000 -0.00000 -0.00000 -0.00000 1.94036 A13 1.93980 -0.00000 -0.00000 -0.00002 -0.00002 1.93978 A14 1.88056 0.00000 -0.00000 0.00003 0.00003 1.88059 A15 1.88060 0.00000 0.00000 0.00002 0.00002 1.88062 A16 1.87766 0.00000 0.00000 0.00002 0.00002 1.87768 A17 1.96750 0.00001 -0.00000 0.00002 0.00002 1.96752 A18 1.90922 -0.00001 0.00000 -0.00005 -0.00005 1.90917 A19 1.90956 -0.00001 -0.00000 -0.00003 -0.00003 1.90953 A20 1.91127 -0.00000 0.00000 0.00003 0.00003 1.91130 A21 1.90994 -0.00000 0.00000 0.00002 0.00002 1.90997 A22 1.85282 0.00000 0.00000 0.00000 0.00000 1.85282 A23 1.96486 0.00000 0.00000 -0.00001 -0.00001 1.96485 A24 1.89266 0.00000 -0.00000 0.00004 0.00004 1.89270 A25 1.89710 -0.00000 -0.00000 -0.00004 -0.00004 1.89706 A26 1.92238 -0.00000 -0.00000 0.00001 0.00001 1.92239 A27 1.92144 0.00000 0.00000 0.00002 0.00002 1.92146 A28 1.86223 -0.00000 0.00000 -0.00002 -0.00002 1.86221 A29 1.92824 -0.00001 -0.00000 -0.00013 -0.00013 1.92811 A30 1.90400 -0.00000 -0.00000 -0.00015 -0.00015 1.90384 A31 1.92924 0.00002 0.00000 0.00031 0.00032 1.92955 A32 1.91660 0.00000 -0.00000 -0.00014 -0.00015 1.91645 A33 1.91931 -0.00001 -0.00000 0.00009 0.00009 1.91940 A34 1.86537 -0.00000 0.00000 0.00002 0.00002 1.86539 D1 1.57080 -0.00269 0.00000 0.00000 -0.00000 1.57080 D2 -1.64885 -0.00166 0.00003 -0.00043 -0.00040 -1.64926 D3 -0.10350 0.00052 -0.00000 -0.00241 -0.00241 -0.10591 D4 2.00498 0.00052 -0.00001 -0.00277 -0.00277 2.00221 D5 -2.23196 0.00053 -0.00000 -0.00265 -0.00266 -2.23461 D6 3.11918 -0.00053 -0.00003 -0.00196 -0.00199 3.11719 D7 -1.05553 -0.00053 -0.00003 -0.00231 -0.00235 -1.05788 D8 0.99072 -0.00053 -0.00003 -0.00220 -0.00223 0.98848 D9 -3.11070 -0.00000 -0.00002 0.00124 0.00123 -3.10947 D10 1.06408 -0.00000 -0.00002 0.00123 0.00121 1.06530 D11 -1.00104 0.00001 -0.00002 0.00124 0.00122 -0.99982 D12 3.14026 -0.00000 -0.00000 0.00008 0.00007 3.14033 D13 1.00871 -0.00000 -0.00000 0.00004 0.00003 1.00874 D14 -1.00946 -0.00000 -0.00000 0.00006 0.00006 -1.00940 D15 -1.04313 0.00000 -0.00000 0.00009 0.00009 -1.04304 D16 3.10851 0.00000 -0.00000 0.00005 0.00005 3.10856 D17 1.09034 0.00000 -0.00000 0.00008 0.00007 1.09042 D18 1.04829 0.00000 -0.00000 0.00018 0.00018 1.04846 D19 -1.08326 0.00000 -0.00000 0.00014 0.00014 -1.08312 D20 -3.10143 0.00000 -0.00000 0.00017 0.00016 -3.10126 D21 3.14115 -0.00000 -0.00000 0.00003 0.00003 3.14118 D22 -1.01115 0.00000 -0.00000 0.00005 0.00005 -1.01110 D23 1.01172 -0.00000 0.00000 0.00001 0.00001 1.01172 D24 -1.04581 0.00000 -0.00000 0.00004 0.00004 -1.04577 D25 1.08507 0.00000 -0.00000 0.00006 0.00006 1.08513 D26 3.10794 -0.00000 0.00000 0.00002 0.00002 3.10796 D27 1.04526 0.00000 -0.00000 0.00005 0.00005 1.04531 D28 -3.10703 0.00000 -0.00000 0.00007 0.00007 -3.10697 D29 -1.08417 -0.00000 -0.00000 0.00003 0.00003 -1.08414 D30 -3.13935 -0.00000 0.00000 -0.00001 -0.00001 -3.13936 D31 -1.02468 0.00000 0.00000 0.00004 0.00004 -1.02464 D32 1.02416 0.00000 0.00000 0.00003 0.00003 1.02420 D33 1.01411 -0.00000 0.00000 0.00002 0.00002 1.01412 D34 3.12877 0.00000 0.00000 0.00007 0.00007 3.12884 D35 -1.10557 0.00000 0.00000 0.00006 0.00006 -1.10550 D36 -1.01013 -0.00000 0.00000 -0.00002 -0.00002 -1.01015 D37 1.10453 0.00000 0.00000 0.00004 0.00004 1.10458 D38 -3.12980 0.00000 0.00000 0.00003 0.00003 -3.12977 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-8.039844D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.272406 -1.578165 0.628624 2 6 0 0.068124 -0.711610 1.391654 3 8 0 1.281713 -0.757094 2.049951 4 6 0 2.390555 -0.136693 1.376522 5 6 0 6.140765 0.100783 2.456659 6 6 0 4.885263 0.296226 1.600543 7 6 0 3.634463 -0.330084 2.230883 8 6 0 -0.789780 0.456657 1.817923 9 1 0 -1.725403 0.467792 1.256856 10 1 0 -1.000781 0.373825 2.890226 11 1 0 -0.253931 1.401370 1.671089 12 1 0 2.184955 0.935090 1.228650 13 1 0 2.518454 -0.597941 0.387731 14 1 0 3.786729 -1.406037 2.383897 15 1 0 3.452338 0.106740 3.221526 16 1 0 4.716706 1.370586 1.439942 17 1 0 5.050433 -0.139585 0.605280 18 1 0 7.018411 0.556179 1.984702 19 1 0 6.019730 0.556043 3.447036 20 1 0 6.356045 -0.964082 2.605639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203783 0.000000 3 O 2.260445 1.381384 0.000000 4 C 3.119063 2.392581 1.438031 0.000000 5 C 6.876724 6.218616 4.950934 3.909881 0.000000 6 C 5.573107 4.925870 3.781141 2.541884 1.532128 7 C 4.403245 3.683563 2.398021 1.521394 2.553071 8 C 2.413008 1.510812 2.412076 3.265185 6.969009 9 H 2.586855 2.150790 3.342468 4.161830 7.965602 10 H 3.075002 2.136924 2.682316 3.748745 7.159902 11 H 3.156692 2.155572 2.675950 3.073388 6.572730 12 H 3.565825 2.686850 2.086592 1.101298 4.225222 13 H 2.967788 2.650452 2.077940 1.098551 4.229635 14 H 4.425741 3.910856 2.609167 2.139005 2.795941 15 H 4.841050 3.933323 2.613505 2.142588 2.795120 16 H 5.851889 5.093838 4.086356 2.772524 2.161956 17 H 5.513862 5.076317 4.083092 2.769436 2.161991 18 H 7.716889 7.089815 5.885460 4.718793 1.095624 19 H 7.217290 6.422862 5.111260 4.235307 1.096703 20 H 6.944210 6.409013 5.108863 4.233251 1.096576 6 7 8 9 10 6 C 0.000000 7 C 1.534306 0.000000 8 C 5.681471 4.512585 0.000000 9 H 6.621817 5.505769 1.091013 0.000000 10 H 6.026178 4.734522 1.096000 1.789358 0.000000 11 H 5.257151 4.293124 1.095983 1.791197 1.760662 12 H 2.799664 2.169380 3.070047 3.938282 3.636587 13 H 2.805750 2.171275 3.755268 4.461108 4.426265 14 H 2.172124 1.097394 4.973368 5.930013 5.132692 15 H 2.171812 1.097888 4.481977 5.549711 4.473406 16 H 1.099296 2.165437 5.594598 6.507636 5.982183 17 H 1.098982 2.164220 5.994506 6.834135 6.488586 18 H 2.182996 3.506732 7.810606 8.774500 8.072215 19 H 2.182672 2.820239 7.002380 8.049333 7.044914 20 H 2.182154 2.819469 7.328152 8.317408 7.482905 11 12 13 14 15 11 H 0.000000 12 H 2.522169 0.000000 13 H 3.651078 1.780042 0.000000 14 H 4.971576 3.062866 2.499244 0.000000 15 H 4.220943 2.502794 3.065797 1.761231 0.000000 16 H 4.976104 2.577608 3.132820 3.076612 2.523881 17 H 5.625546 3.123216 2.582312 2.522762 3.075602 18 H 7.328005 4.906881 4.912425 3.801765 3.801132 19 H 6.574755 4.446393 4.790612 3.156948 2.616148 20 H 7.082411 4.785493 4.447503 2.616464 3.155549 16 17 18 19 20 16 H 0.000000 17 H 1.757456 0.000000 18 H 2.501572 2.501965 0.000000 19 H 2.527801 3.082048 1.770815 0.000000 20 H 3.081713 2.527026 1.770730 1.769699 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4105927 0.6982904 0.6698222 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2884811625 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000046 -0.001067 0.000308 Rot= 1.000000 0.000195 -0.000016 0.000009 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314325853 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000960657 0.001112981 -0.001699155 2 6 -0.001228180 -0.002330812 0.002118277 3 8 -0.000118933 0.002756621 0.000387657 4 6 0.000390117 -0.001538166 -0.000808432 5 6 0.000012701 -0.000001470 0.000006576 6 6 -0.000011429 0.000001039 -0.000002107 7 6 -0.000002671 0.000002527 -0.000005499 8 6 -0.000000592 -0.000005949 0.000005162 9 1 -0.000002655 0.000003090 0.000000454 10 1 -0.000001195 -0.000000660 -0.000002415 11 1 0.000002774 0.000001331 -0.000002319 12 1 0.000001290 -0.000000778 0.000000519 13 1 0.000000591 0.000001090 0.000003004 14 1 0.000000123 0.000001285 -0.000000140 15 1 -0.000001442 -0.000000573 0.000000828 16 1 -0.000002093 -0.000000091 -0.000000699 17 1 0.000000331 0.000000087 -0.000000052 18 1 -0.000001655 0.000000195 -0.000000940 19 1 0.000000915 -0.000001533 -0.000001413 20 1 0.000001346 -0.000000214 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756621 RMS 0.000675926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002686719 RMS 0.000358082 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.60D-08 DEPred=-8.04D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 6.35D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00151 0.00222 0.00238 0.00254 0.00321 Eigenvalues --- 0.03493 0.03782 0.03963 0.04162 0.04631 Eigenvalues --- 0.05227 0.05428 0.05453 0.06164 0.06341 Eigenvalues --- 0.06559 0.07959 0.08325 0.10723 0.11240 Eigenvalues --- 0.12523 0.13251 0.13615 0.14516 0.15041 Eigenvalues --- 0.15404 0.15624 0.16300 0.16535 0.18090 Eigenvalues --- 0.20928 0.21935 0.24186 0.25895 0.28487 Eigenvalues --- 0.29404 0.31172 0.33030 0.33523 0.34105 Eigenvalues --- 0.34416 0.34480 0.34749 0.34781 0.34829 Eigenvalues --- 0.34846 0.34973 0.35032 0.35184 0.35479 Eigenvalues --- 0.35739 0.43710 0.891671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.46457529D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97765 0.02235 Iteration 1 RMS(Cart)= 0.00048698 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27482 0.00000 -0.00000 0.00001 0.00001 2.27483 R2 2.61044 -0.00000 0.00000 -0.00003 -0.00002 2.61041 R3 2.85502 -0.00000 -0.00000 0.00000 -0.00000 2.85502 R4 2.71749 0.00001 -0.00000 0.00003 0.00003 2.71752 R5 2.87502 -0.00000 -0.00000 -0.00001 -0.00001 2.87500 R6 2.08115 -0.00000 0.00000 -0.00001 -0.00000 2.08115 R7 2.07596 -0.00000 0.00000 -0.00001 -0.00001 2.07595 R8 2.89530 0.00001 0.00000 0.00005 0.00005 2.89535 R9 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R10 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R11 2.07223 0.00000 0.00000 0.00000 0.00000 2.07223 R12 2.89942 -0.00000 0.00000 -0.00001 -0.00001 2.89941 R13 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 R14 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 R15 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 R16 2.07471 0.00000 -0.00000 0.00000 0.00000 2.07471 R17 2.06172 0.00000 -0.00000 0.00001 0.00001 2.06172 R18 2.07114 -0.00000 -0.00000 -0.00001 -0.00001 2.07113 R19 2.07111 0.00000 0.00000 0.00001 0.00001 2.07111 A1 2.12573 -0.00006 0.00000 0.00000 0.00000 2.12573 A2 2.18322 0.00011 0.00000 -0.00000 -0.00000 2.18322 A3 1.97129 0.00002 -0.00000 0.00000 -0.00000 1.97129 A4 2.02645 0.00001 -0.00001 0.00005 0.00004 2.02649 A5 1.88875 -0.00000 -0.00000 -0.00002 -0.00003 1.88872 A6 1.91642 0.00000 0.00000 0.00001 0.00002 1.91644 A7 1.90725 0.00000 0.00000 -0.00000 0.00000 1.90725 A8 1.93023 -0.00000 0.00000 -0.00001 -0.00001 1.93022 A9 1.93574 0.00000 -0.00000 0.00003 0.00003 1.93576 A10 1.88546 0.00000 -0.00000 -0.00000 -0.00000 1.88546 A11 1.94195 -0.00000 0.00000 -0.00002 -0.00002 1.94193 A12 1.94036 0.00000 0.00000 0.00001 0.00001 1.94037 A13 1.93978 0.00000 0.00000 0.00002 0.00002 1.93979 A14 1.88059 0.00000 -0.00000 0.00000 0.00000 1.88059 A15 1.88062 0.00000 -0.00000 0.00000 0.00000 1.88062 A16 1.87768 -0.00000 -0.00000 -0.00000 -0.00000 1.87768 A17 1.96752 0.00001 -0.00000 0.00004 0.00004 1.96756 A18 1.90917 -0.00000 0.00000 0.00001 0.00001 1.90918 A19 1.90953 -0.00000 0.00000 -0.00002 -0.00002 1.90952 A20 1.91130 -0.00000 -0.00000 -0.00002 -0.00002 1.91129 A21 1.90997 -0.00000 -0.00000 -0.00001 -0.00001 1.90996 A22 1.85282 0.00000 -0.00000 -0.00001 -0.00001 1.85281 A23 1.96485 -0.00000 0.00000 -0.00000 -0.00000 1.96485 A24 1.89270 0.00000 -0.00000 0.00001 0.00000 1.89271 A25 1.89706 -0.00000 0.00000 -0.00001 -0.00001 1.89705 A26 1.92239 0.00000 -0.00000 0.00000 0.00000 1.92239 A27 1.92146 0.00000 -0.00000 0.00001 0.00001 1.92147 A28 1.86221 -0.00000 0.00000 -0.00001 -0.00001 1.86220 A29 1.92811 0.00001 0.00000 0.00002 0.00002 1.92814 A30 1.90384 0.00000 0.00000 0.00001 0.00001 1.90385 A31 1.92955 -0.00000 -0.00001 -0.00001 -0.00002 1.92954 A32 1.91645 -0.00000 0.00000 -0.00002 -0.00002 1.91644 A33 1.91940 -0.00000 -0.00000 -0.00001 -0.00001 1.91939 A34 1.86539 0.00000 -0.00000 0.00002 0.00002 1.86540 D1 1.57080 -0.00269 0.00000 0.00000 -0.00000 1.57080 D2 -1.64926 -0.00165 0.00001 0.00001 0.00003 -1.64923 D3 -0.10591 0.00053 0.00005 -0.00018 -0.00012 -0.10603 D4 2.00221 0.00053 0.00006 -0.00019 -0.00012 2.00209 D5 -2.23461 0.00053 0.00006 -0.00017 -0.00011 -2.23472 D6 3.11719 -0.00053 0.00004 -0.00019 -0.00015 3.11704 D7 -1.05788 -0.00053 0.00005 -0.00020 -0.00015 -1.05803 D8 0.98848 -0.00053 0.00005 -0.00019 -0.00014 0.98835 D9 -3.10947 -0.00000 -0.00003 -0.00074 -0.00077 -3.11024 D10 1.06530 -0.00000 -0.00003 -0.00072 -0.00075 1.06455 D11 -0.99982 -0.00000 -0.00003 -0.00073 -0.00076 -1.00057 D12 3.14033 0.00000 -0.00000 -0.00002 -0.00002 3.14031 D13 1.00874 0.00000 -0.00000 -0.00002 -0.00002 1.00872 D14 -1.00940 0.00000 -0.00000 -0.00001 -0.00001 -1.00941 D15 -1.04304 -0.00000 -0.00000 -0.00002 -0.00003 -1.04307 D16 3.10856 -0.00000 -0.00000 -0.00003 -0.00003 3.10853 D17 1.09042 0.00000 -0.00000 -0.00002 -0.00002 1.09040 D18 1.04846 -0.00000 -0.00000 -0.00002 -0.00002 1.04844 D19 -1.08312 -0.00000 -0.00000 -0.00002 -0.00002 -1.08315 D20 -3.10126 0.00000 -0.00000 -0.00001 -0.00002 -3.10128 D21 3.14118 0.00000 -0.00000 0.00001 0.00001 3.14119 D22 -1.01110 0.00000 -0.00000 0.00002 0.00002 -1.01107 D23 1.01172 -0.00000 -0.00000 0.00001 0.00001 1.01173 D24 -1.04577 -0.00000 -0.00000 0.00000 0.00000 -1.04577 D25 1.08513 -0.00000 -0.00000 0.00002 0.00001 1.08515 D26 3.10796 -0.00000 -0.00000 0.00000 0.00000 3.10796 D27 1.04531 0.00000 -0.00000 0.00001 0.00001 1.04532 D28 -3.10697 0.00000 -0.00000 0.00003 0.00002 -3.10694 D29 -1.08414 -0.00000 -0.00000 0.00001 0.00001 -1.08413 D30 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D31 -1.02464 0.00000 -0.00000 0.00001 0.00001 -1.02463 D32 1.02420 0.00000 -0.00000 0.00001 0.00001 1.02421 D33 1.01412 -0.00000 -0.00000 -0.00003 -0.00003 1.01410 D34 3.12884 -0.00000 -0.00000 -0.00002 -0.00002 3.12882 D35 -1.10550 -0.00000 -0.00000 -0.00002 -0.00002 -1.10553 D36 -1.01015 0.00000 0.00000 -0.00000 -0.00000 -1.01015 D37 1.10458 0.00000 -0.00000 0.00000 0.00000 1.10458 D38 -3.12977 0.00000 -0.00000 0.00000 0.00000 -3.12977 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-6.810482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.438 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5214 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1013 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.7952 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.0894 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 112.9466 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.1069 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2175 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.803 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2774 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5943 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.9096 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0289 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2657 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1747 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.141 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.75 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7517 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5832 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7306 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3872 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4082 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5096 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4329 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1589 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5778 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.444 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6934 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1451 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0914 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6968 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4728 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.0822 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.5553 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8047 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9737 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8789 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0 -DE/DX = -0.0027 ! ! D2 D(8,2,3,4) -94.4954 -DE/DX = -0.0017 ! ! D3 D(1,2,8,9) -6.0682 -DE/DX = 0.0005 ! ! D4 D(1,2,8,10) 114.7182 -DE/DX = 0.0005 ! ! D5 D(1,2,8,11) -128.0338 -DE/DX = 0.0005 ! ! D6 D(3,2,8,9) 178.6016 -DE/DX = -0.0005 ! ! D7 D(3,2,8,10) -60.612 -DE/DX = -0.0005 ! ! D8 D(3,2,8,11) 56.636 -DE/DX = -0.0005 ! ! D9 D(2,3,4,7) -178.1596 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 61.0369 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -57.2853 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9277 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.7968 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.8342 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7619 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.1072 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4762 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0726 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.0583 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6893 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9765 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9316 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9676 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9184 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1736 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0727 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.892 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.016 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1169 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.8721 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7075 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6823 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.105 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2696 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3407 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8771 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2875 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3228 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01447838 RMS(Int)= 0.00406743 Iteration 2 RMS(Cart)= 0.00015453 RMS(Int)= 0.00406562 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00406562 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406562 Iteration 1 RMS(Cart)= 0.00551657 RMS(Int)= 0.00154758 Iteration 2 RMS(Cart)= 0.00210022 RMS(Int)= 0.00172020 Iteration 3 RMS(Cart)= 0.00079898 RMS(Int)= 0.00186288 Iteration 4 RMS(Cart)= 0.00030387 RMS(Int)= 0.00192553 Iteration 5 RMS(Cart)= 0.00011556 RMS(Int)= 0.00195042 Iteration 6 RMS(Cart)= 0.00004394 RMS(Int)= 0.00196003 Iteration 7 RMS(Cart)= 0.00001671 RMS(Int)= 0.00196370 Iteration 8 RMS(Cart)= 0.00000635 RMS(Int)= 0.00196510 Iteration 9 RMS(Cart)= 0.00000242 RMS(Int)= 0.00196564 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00196584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.301721 -1.610295 0.668067 2 6 0 0.066383 -0.724025 1.394903 3 8 0 1.282192 -0.773954 2.048742 4 6 0 2.386037 -0.137799 1.381779 5 6 0 6.137937 0.102630 2.455497 6 6 0 4.879100 0.304464 1.605734 7 6 0 3.633203 -0.337635 2.229874 8 6 0 -0.773052 0.463720 1.803836 9 1 0 -1.716499 0.470972 1.255943 10 1 0 -0.969470 0.409938 2.880781 11 1 0 -0.229508 1.398661 1.625774 12 1 0 2.174596 0.935028 1.250603 13 1 0 2.513593 -0.583458 0.385817 14 1 0 3.791345 -1.414979 2.366303 15 1 0 3.451522 0.083324 3.227454 16 1 0 4.704630 1.380241 1.461725 17 1 0 5.043788 -0.115511 0.603596 18 1 0 7.011943 0.569577 1.988087 19 1 0 6.017299 0.542341 3.452930 20 1 0 6.359066 -0.963238 2.587888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203854 0.000000 3 O 2.261529 1.381373 0.000000 4 C 3.146692 2.392619 1.438056 0.000000 5 C 6.899146 6.218680 4.950970 3.909914 0.000000 6 C 5.602359 4.925899 3.781136 2.541873 1.532157 7 C 4.420694 3.683569 2.398007 1.521389 2.553121 8 C 2.411154 1.510833 2.411607 3.243424 6.951030 9 H 2.584350 2.150813 3.342233 4.149366 7.954041 10 H 3.069745 2.136984 2.676541 3.715703 7.126748 11 H 3.158518 2.155609 2.680373 3.043241 6.550763 12 H 3.598633 2.686604 2.086631 1.101305 4.225249 13 H 3.009992 2.650820 2.077970 1.098555 4.229676 14 H 4.435690 3.911058 2.609139 2.139011 2.795995 15 H 4.848262 3.933093 2.613480 2.142584 2.795195 16 H 5.885300 5.093696 4.086347 2.772492 2.161999 17 H 5.550946 5.076515 4.083086 2.769423 2.162009 18 H 7.744933 7.089857 5.885474 4.718792 1.095627 19 H 7.233210 6.422815 5.111322 4.235366 1.096709 20 H 6.962075 6.409235 5.108929 4.233322 1.096586 6 7 8 9 10 6 C 0.000000 7 C 1.534307 0.000000 8 C 5.657864 4.498752 0.000000 9 H 6.606966 5.497427 1.091023 0.000000 10 H 5.986872 4.708200 1.096030 1.789379 0.000000 11 H 5.224514 4.277874 1.096020 1.791235 1.760726 12 H 2.799656 2.169373 3.035922 3.918673 3.580272 13 H 2.805749 2.171290 3.729530 4.445517 4.398114 14 H 2.172132 1.097402 4.967857 5.926724 5.124487 15 H 2.171832 1.097898 4.474194 5.544869 4.446575 16 H 1.099306 2.165435 5.564356 6.488453 5.928796 17 H 1.098991 2.164224 5.967555 6.816964 6.451429 18 H 2.183003 3.506762 7.787895 8.759650 8.032767 19 H 2.182708 2.820308 6.988173 8.040117 7.011407 20 H 2.182200 2.819553 7.315604 8.309380 7.461826 11 12 13 14 15 11 H 0.000000 12 H 2.476979 0.000000 13 H 3.604288 1.780049 0.000000 14 H 4.963085 3.062874 2.499280 0.000000 15 H 4.224391 2.502774 3.065813 1.761242 0.000000 16 H 4.936900 2.577569 3.132784 3.076623 2.523900 17 H 5.580790 3.123222 2.582303 2.522769 3.075625 18 H 7.297758 4.906870 4.912424 3.801811 3.801193 19 H 6.564632 4.446439 4.790675 3.157013 2.616247 20 H 7.064952 4.785555 4.447585 2.616555 3.155654 16 17 18 19 20 16 H 0.000000 17 H 1.757466 0.000000 18 H 2.501585 2.501959 0.000000 19 H 2.527860 3.082077 1.770826 0.000000 20 H 3.081768 2.527056 1.770743 1.769710 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4143590 0.6979953 0.6694047 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2708265561 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008710 -0.040928 0.006374 Rot= 0.999989 0.004574 -0.000419 -0.000066 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314057599 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002011847 0.001318631 -0.001929259 2 6 -0.003367710 -0.003182801 0.004641949 3 8 0.000604802 0.001725185 -0.001259536 4 6 0.000253911 -0.000864607 -0.000319729 5 6 0.000006894 -0.000006275 0.000002599 6 6 0.000002620 0.000008244 0.000009033 7 6 0.000054582 -0.000020568 -0.000039838 8 6 0.000344804 0.000940617 -0.000906619 9 1 0.000068356 0.000122549 -0.000073710 10 1 0.000108397 -0.000230001 -0.000097926 11 1 -0.000278882 0.000221719 0.000083454 12 1 0.000156088 -0.000002061 -0.000089132 13 1 0.000068018 -0.000047614 0.000000502 14 1 -0.000007912 0.000017391 0.000002232 15 1 -0.000023853 0.000004048 -0.000016672 16 1 0.000001219 -0.000006335 0.000002234 17 1 0.000005699 -0.000001519 -0.000000257 18 1 -0.000005755 -0.000001584 0.000001485 19 1 -0.000000724 -0.000003144 -0.000009091 20 1 -0.000002399 0.000008126 -0.000001719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004641949 RMS 0.001003953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611929 RMS 0.000449620 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.00222 0.00238 0.00254 0.00321 Eigenvalues --- 0.03493 0.03781 0.03963 0.04162 0.04631 Eigenvalues --- 0.05227 0.05428 0.05453 0.06164 0.06340 Eigenvalues --- 0.06559 0.07959 0.08325 0.10723 0.11239 Eigenvalues --- 0.12523 0.13251 0.13612 0.14516 0.15041 Eigenvalues --- 0.15405 0.15624 0.16299 0.16535 0.18090 Eigenvalues --- 0.20928 0.21918 0.24182 0.25893 0.28487 Eigenvalues --- 0.29404 0.31172 0.33028 0.33508 0.34105 Eigenvalues --- 0.34416 0.34480 0.34749 0.34780 0.34829 Eigenvalues --- 0.34846 0.34973 0.35032 0.35182 0.35479 Eigenvalues --- 0.35738 0.43715 0.891661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.65669307D-05 EMin= 1.50904706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01135432 RMS(Int)= 0.00010376 Iteration 2 RMS(Cart)= 0.00013897 RMS(Int)= 0.00002079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002079 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000268 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27495 -0.00042 0.00000 -0.00038 -0.00038 2.27457 R2 2.61042 0.00014 0.00000 -0.00016 -0.00016 2.61026 R3 2.85506 0.00042 0.00000 0.00086 0.00086 2.85592 R4 2.71753 0.00020 0.00000 -0.00060 -0.00060 2.71693 R5 2.87501 -0.00000 0.00000 0.00012 0.00012 2.87513 R6 2.08116 -0.00002 0.00000 -0.00007 -0.00007 2.08109 R7 2.07597 0.00003 0.00000 0.00019 0.00019 2.07616 R8 2.89536 -0.00000 0.00000 0.00014 0.00014 2.89549 R9 2.07044 -0.00001 0.00000 -0.00002 -0.00002 2.07041 R10 2.07248 -0.00001 0.00000 -0.00004 -0.00004 2.07244 R11 2.07225 -0.00001 0.00000 -0.00002 -0.00002 2.07222 R12 2.89942 0.00000 0.00000 -0.00009 -0.00009 2.89933 R13 2.07739 -0.00001 0.00000 -0.00001 -0.00001 2.07737 R14 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 R15 2.07379 -0.00002 0.00000 -0.00007 -0.00007 2.07372 R16 2.07473 -0.00001 0.00000 -0.00002 -0.00002 2.07471 R17 2.06174 -0.00002 0.00000 -0.00004 -0.00004 2.06169 R18 2.07120 -0.00010 0.00000 0.00009 0.00009 2.07128 R19 2.07118 0.00004 0.00000 -0.00037 -0.00037 2.07081 A1 2.12738 -0.00136 0.00000 -0.00411 -0.00422 2.12316 A2 2.18009 0.00064 0.00000 0.00183 0.00173 2.18182 A3 1.97069 0.00092 0.00000 0.00482 0.00471 1.97540 A4 2.02648 0.00071 0.00000 0.00299 0.00299 2.02947 A5 1.88872 -0.00006 0.00000 -0.00038 -0.00038 1.88834 A6 1.91644 0.00017 0.00000 0.00242 0.00242 1.91886 A7 1.90726 0.00001 0.00000 -0.00060 -0.00060 1.90666 A8 1.93022 -0.00007 0.00000 -0.00043 -0.00043 1.92980 A9 1.93576 -0.00005 0.00000 -0.00046 -0.00046 1.93530 A10 1.88546 0.00001 0.00000 -0.00051 -0.00051 1.88494 A11 1.94192 -0.00000 0.00000 -0.00006 -0.00006 1.94187 A12 1.94037 -0.00000 0.00000 -0.00001 -0.00001 1.94036 A13 1.93979 -0.00000 0.00000 0.00003 0.00003 1.93982 A14 1.88060 0.00000 0.00000 0.00002 0.00002 1.88062 A15 1.88062 0.00000 0.00000 0.00002 0.00002 1.88064 A16 1.87768 0.00000 0.00000 0.00000 0.00000 1.87768 A17 1.96755 0.00000 0.00000 0.00001 0.00001 1.96756 A18 1.90918 0.00000 0.00000 0.00001 0.00001 1.90919 A19 1.90951 -0.00000 0.00000 -0.00008 -0.00008 1.90943 A20 1.91129 -0.00000 0.00000 0.00005 0.00005 1.91134 A21 1.90996 0.00000 0.00000 0.00001 0.00001 1.90997 A22 1.85281 0.00000 0.00000 0.00000 0.00000 1.85282 A23 1.96484 0.00004 0.00000 0.00011 0.00011 1.96496 A24 1.89271 -0.00001 0.00000 -0.00004 -0.00004 1.89267 A25 1.89705 -0.00003 0.00000 -0.00022 -0.00022 1.89683 A26 1.92240 -0.00001 0.00000 -0.00001 -0.00001 1.92239 A27 1.92147 0.00000 0.00000 0.00018 0.00018 1.92165 A28 1.86220 0.00001 0.00000 -0.00003 -0.00003 1.86217 A29 1.92811 0.00002 0.00000 -0.00083 -0.00083 1.92728 A30 1.90387 -0.00046 0.00000 -0.00117 -0.00117 1.90270 A31 1.92954 0.00059 0.00000 0.00323 0.00323 1.93278 A32 1.91643 0.00013 0.00000 -0.00118 -0.00119 1.91525 A33 1.91940 -0.00027 0.00000 -0.00045 -0.00045 1.91895 A34 1.86540 -0.00002 0.00000 0.00041 0.00041 1.86582 D1 1.63363 -0.00261 0.00000 0.00000 0.00000 1.63363 D2 -1.61060 -0.00046 0.00000 0.02606 0.02601 -1.58459 D3 -0.11843 0.00106 0.00000 -0.00321 -0.00319 -0.12162 D4 1.98967 0.00094 0.00000 -0.00594 -0.00592 1.98375 D5 -2.24712 0.00099 0.00000 -0.00426 -0.00424 -2.25136 D6 3.12944 -0.00103 0.00000 -0.02979 -0.02982 3.09962 D7 -1.04564 -0.00115 0.00000 -0.03253 -0.03255 -1.07819 D8 1.00075 -0.00111 0.00000 -0.03084 -0.03086 0.96989 D9 -3.11024 -0.00003 0.00000 -0.01544 -0.01544 -3.12569 D10 1.06455 0.00000 0.00000 -0.01613 -0.01613 1.04841 D11 -1.00057 -0.00011 0.00000 -0.01659 -0.01659 -1.01716 D12 3.14031 -0.00006 0.00000 -0.00327 -0.00327 3.13704 D13 1.00872 -0.00007 0.00000 -0.00330 -0.00330 1.00542 D14 -1.00941 -0.00005 0.00000 -0.00313 -0.00313 -1.01254 D15 -1.04307 0.00006 0.00000 -0.00080 -0.00080 -1.04387 D16 3.10853 0.00006 0.00000 -0.00083 -0.00083 3.10770 D17 1.09040 0.00007 0.00000 -0.00066 -0.00066 1.08974 D18 1.04844 -0.00001 0.00000 -0.00202 -0.00202 1.04642 D19 -1.08314 -0.00001 0.00000 -0.00205 -0.00205 -1.08520 D20 -3.10128 -0.00000 0.00000 -0.00188 -0.00188 -3.10316 D21 3.14119 0.00000 0.00000 0.00002 0.00002 3.14122 D22 -1.01108 0.00000 0.00000 0.00010 0.00010 -1.01098 D23 1.01173 -0.00000 0.00000 0.00006 0.00006 1.01179 D24 -1.04577 0.00000 0.00000 0.00000 0.00000 -1.04577 D25 1.08515 0.00000 0.00000 0.00008 0.00008 1.08522 D26 3.10796 -0.00000 0.00000 0.00004 0.00004 3.10799 D27 1.04533 0.00000 0.00000 0.00002 0.00002 1.04534 D28 -3.10694 0.00000 0.00000 0.00009 0.00009 -3.10685 D29 -1.08413 -0.00000 0.00000 0.00006 0.00006 -1.08408 D30 -3.13936 -0.00001 0.00000 0.00025 0.00025 -3.13910 D31 -1.02463 0.00000 0.00000 0.00027 0.00027 -1.02436 D32 1.02421 0.00001 0.00000 0.00033 0.00033 1.02454 D33 1.01410 -0.00001 0.00000 0.00020 0.00020 1.01430 D34 3.12882 0.00000 0.00000 0.00022 0.00022 3.12904 D35 -1.10552 0.00001 0.00000 0.00028 0.00028 -1.10524 D36 -1.01015 -0.00001 0.00000 0.00016 0.00016 -1.00999 D37 1.10458 -0.00000 0.00000 0.00018 0.00018 1.10476 D38 -3.12977 0.00001 0.00000 0.00024 0.00024 -3.12953 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.047289 0.001800 NO RMS Displacement 0.011321 0.001200 NO Predicted change in Energy=-4.859684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.308160 -1.609921 0.669230 2 6 0 0.062267 -0.731168 1.403638 3 8 0 1.283928 -0.789886 2.045551 4 6 0 2.384044 -0.145976 1.380558 5 6 0 6.134982 0.108238 2.455055 6 6 0 4.875509 0.305556 1.605044 7 6 0 3.631844 -0.340960 2.228964 8 6 0 -0.763882 0.468815 1.805517 9 1 0 -1.697950 0.493856 1.242337 10 1 0 -0.980062 0.410445 2.878477 11 1 0 -0.204484 1.397024 1.643231 12 1 0 2.168550 0.926084 1.250024 13 1 0 2.514683 -0.589792 0.384060 14 1 0 3.793917 -1.417646 2.365687 15 1 0 3.448138 0.079494 3.226375 16 1 0 4.697253 1.380688 1.460916 17 1 0 5.041931 -0.113906 0.602979 18 1 0 7.007337 0.578334 1.987746 19 1 0 6.012598 0.547529 3.452437 20 1 0 6.359939 -0.956810 2.587506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203652 0.000000 3 O 2.258641 1.381288 0.000000 4 C 3.145963 2.394500 1.437738 0.000000 5 C 6.903283 6.219964 4.950459 3.910077 0.000000 6 C 5.604928 4.927744 3.780673 2.541982 1.532229 7 C 4.423422 3.684468 2.397475 1.521452 2.553154 8 C 2.412462 1.511286 2.415672 3.235429 6.938749 9 H 2.585701 2.150596 3.344360 4.134147 7.935629 10 H 3.068241 2.136558 2.694478 3.724322 7.134036 11 H 3.162459 2.158185 2.675782 3.024951 6.519882 12 H 3.592038 2.684494 2.088055 1.101267 4.225347 13 H 3.015034 2.659675 2.077341 1.098658 4.228810 14 H 4.443194 3.914333 2.607032 2.139010 2.795871 15 H 4.847978 3.929843 2.614187 2.142469 2.795513 16 H 5.884273 5.093753 4.087050 2.772742 2.162061 17 H 5.555711 5.081252 4.081733 2.769480 2.162012 18 H 7.748770 7.091542 5.884962 4.718912 1.095615 19 H 7.235524 6.421766 5.111588 4.235568 1.096688 20 H 6.969209 6.411952 5.107589 4.233428 1.096574 6 7 8 9 10 6 C 0.000000 7 C 1.534262 0.000000 8 C 5.645314 4.489705 0.000000 9 H 6.586150 5.484255 1.091000 0.000000 10 H 5.993358 4.717643 1.096077 1.788651 0.000000 11 H 5.196065 4.252186 1.095826 1.790774 1.760878 12 H 2.799772 2.169091 3.019408 3.890592 3.582108 13 H 2.804630 2.171092 3.726953 4.433645 4.408609 14 H 2.172059 1.097367 4.964480 5.922530 5.137679 15 H 2.171913 1.097888 4.462233 5.530852 4.454157 16 H 1.099299 2.165425 5.547456 6.460099 5.931506 17 H 1.098990 2.164192 5.957611 6.797364 6.458888 18 H 2.183016 3.506742 7.774126 8.737551 8.038664 19 H 2.182747 2.820335 6.974183 8.021220 7.017515 20 H 2.182277 2.819632 7.307034 8.297198 7.471925 11 12 13 14 15 11 H 0.000000 12 H 2.451059 0.000000 13 H 3.595389 1.779770 0.000000 14 H 4.942826 3.062612 2.499726 0.000000 15 H 4.193314 2.502004 3.065622 1.761186 0.000000 16 H 4.905154 2.577883 3.131457 3.076573 2.523934 17 H 5.557869 3.123550 2.580964 2.522780 3.075677 18 H 7.266313 4.907038 4.911239 3.801689 3.801439 19 H 6.530466 4.446418 4.789974 3.156816 2.616604 20 H 7.037318 4.785592 4.447007 2.616494 3.156052 16 17 18 19 20 16 H 0.000000 17 H 1.757461 0.000000 18 H 2.501561 2.501918 0.000000 19 H 2.527932 3.082061 1.770811 0.000000 20 H 3.081822 2.527050 1.770735 1.769685 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3990603 0.6986597 0.6699603 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3160965163 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003535 -0.004560 0.003000 Rot= 1.000000 -0.000164 -0.000257 -0.000164 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314105754 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000589469 0.000645495 -0.001067001 2 6 -0.000769010 -0.001382327 0.001326891 3 8 -0.000067435 0.001682037 0.000246412 4 6 0.000253754 -0.000931059 -0.000511387 5 6 -0.000028637 0.000006689 -0.000019248 6 6 0.000033595 -0.000004839 0.000010791 7 6 0.000003105 -0.000009871 0.000007576 8 6 -0.000000867 0.000007047 -0.000005441 9 1 0.000003180 -0.000002445 -0.000003323 10 1 -0.000001599 -0.000000098 0.000001525 11 1 -0.000011040 -0.000003625 0.000008446 12 1 -0.000000517 -0.000008695 0.000004312 13 1 -0.000007180 -0.000004673 0.000002120 14 1 -0.000002427 -0.000001953 0.000001205 15 1 0.000003494 0.000001622 -0.000002505 16 1 0.000005190 0.000002009 0.000001897 17 1 0.000001210 0.000000472 -0.000001023 18 1 0.000002066 0.000001132 -0.000000248 19 1 -0.000000734 0.000002169 0.000003204 20 1 -0.000005617 0.000000913 -0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682037 RMS 0.000413442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664329 RMS 0.000222052 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.82D-05 DEPred=-4.86D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 5.5848D-01 2.0203D-01 Trust test= 9.91D-01 RLast= 6.73D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00222 0.00238 0.00254 0.00322 Eigenvalues --- 0.03493 0.03825 0.03963 0.04162 0.04631 Eigenvalues --- 0.05230 0.05428 0.05453 0.06161 0.06342 Eigenvalues --- 0.06545 0.07959 0.08326 0.10721 0.11235 Eigenvalues --- 0.12523 0.13250 0.13613 0.14515 0.15017 Eigenvalues --- 0.15354 0.15629 0.16289 0.16528 0.18088 Eigenvalues --- 0.20931 0.21943 0.24209 0.25889 0.28479 Eigenvalues --- 0.29405 0.31174 0.33017 0.33530 0.34104 Eigenvalues --- 0.34415 0.34485 0.34748 0.34781 0.34829 Eigenvalues --- 0.34846 0.34973 0.35033 0.35184 0.35481 Eigenvalues --- 0.35741 0.43657 0.891661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.30225609D-08 EMin= 1.50530927D-03 Quartic linear search produced a step of -0.00155. Iteration 1 RMS(Cart)= 0.00113987 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27457 -0.00000 0.00000 0.00001 0.00001 2.27458 R2 2.61026 0.00002 0.00000 -0.00004 -0.00004 2.61022 R3 2.85592 0.00001 -0.00000 0.00002 0.00002 2.85594 R4 2.71693 0.00001 0.00000 -0.00001 -0.00000 2.71693 R5 2.87513 0.00001 -0.00000 0.00002 0.00002 2.87515 R6 2.08109 -0.00001 0.00000 -0.00003 -0.00003 2.08106 R7 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 R8 2.89549 -0.00004 -0.00000 -0.00013 -0.00013 2.89536 R9 2.07041 0.00000 0.00000 0.00001 0.00001 2.07042 R10 2.07244 0.00000 0.00000 0.00001 0.00001 2.07245 R11 2.07222 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R12 2.89933 0.00001 0.00000 0.00004 0.00004 2.89937 R13 2.07737 0.00000 0.00000 0.00000 0.00000 2.07738 R14 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 R15 2.07372 0.00000 0.00000 -0.00000 -0.00000 2.07372 R16 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 R17 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R18 2.07128 0.00000 -0.00000 0.00002 0.00002 2.07131 R19 2.07081 -0.00001 0.00000 -0.00005 -0.00004 2.07077 A1 2.12316 -0.00004 0.00001 -0.00003 -0.00003 2.12313 A2 2.18182 0.00005 -0.00000 -0.00011 -0.00011 2.18171 A3 1.97540 0.00004 -0.00001 0.00012 0.00012 1.97552 A4 2.02947 0.00006 -0.00000 0.00039 0.00039 2.02986 A5 1.88834 0.00002 0.00000 0.00006 0.00006 1.88839 A6 1.91886 -0.00000 -0.00000 -0.00003 -0.00004 1.91883 A7 1.90666 -0.00001 0.00000 -0.00009 -0.00009 1.90657 A8 1.92980 -0.00000 0.00000 0.00003 0.00003 1.92983 A9 1.93530 -0.00000 0.00000 -0.00003 -0.00003 1.93527 A10 1.88494 0.00000 0.00000 0.00007 0.00007 1.88501 A11 1.94187 0.00000 0.00000 0.00002 0.00002 1.94189 A12 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A13 1.93982 -0.00001 -0.00000 -0.00005 -0.00005 1.93977 A14 1.88062 -0.00000 -0.00000 0.00001 0.00001 1.88062 A15 1.88064 0.00000 -0.00000 0.00001 0.00001 1.88065 A16 1.87768 0.00000 -0.00000 0.00001 0.00001 1.87769 A17 1.96756 -0.00001 -0.00000 -0.00004 -0.00004 1.96753 A18 1.90919 -0.00000 -0.00000 -0.00004 -0.00004 1.90914 A19 1.90943 0.00000 0.00000 0.00002 0.00002 1.90945 A20 1.91134 0.00001 -0.00000 0.00003 0.00003 1.91137 A21 1.90997 0.00000 -0.00000 0.00002 0.00002 1.90999 A22 1.85282 -0.00000 -0.00000 0.00001 0.00001 1.85283 A23 1.96496 0.00000 -0.00000 -0.00002 -0.00002 1.96494 A24 1.89267 -0.00000 0.00000 0.00000 0.00000 1.89267 A25 1.89683 0.00000 0.00000 0.00001 0.00001 1.89684 A26 1.92239 0.00000 0.00000 0.00003 0.00003 1.92242 A27 1.92165 -0.00000 -0.00000 -0.00003 -0.00003 1.92162 A28 1.86217 0.00000 0.00000 0.00001 0.00001 1.86218 A29 1.92728 -0.00001 0.00000 -0.00009 -0.00009 1.92719 A30 1.90270 0.00000 0.00000 -0.00010 -0.00010 1.90260 A31 1.93278 0.00002 -0.00001 0.00021 0.00021 1.93298 A32 1.91525 0.00000 0.00000 -0.00009 -0.00009 1.91516 A33 1.91895 -0.00000 0.00000 0.00008 0.00009 1.91904 A34 1.86582 -0.00001 -0.00000 -0.00002 -0.00002 1.86580 D1 1.63363 -0.00166 -0.00000 0.00000 -0.00000 1.63363 D2 -1.58459 -0.00103 -0.00004 -0.00025 -0.00029 -1.58488 D3 -0.12162 0.00032 0.00000 -0.00154 -0.00153 -0.12315 D4 1.98375 0.00032 0.00001 -0.00176 -0.00175 1.98200 D5 -2.25136 0.00032 0.00001 -0.00173 -0.00172 -2.25308 D6 3.09962 -0.00033 0.00005 -0.00128 -0.00124 3.09839 D7 -1.07819 -0.00033 0.00005 -0.00151 -0.00146 -1.07965 D8 0.96989 -0.00033 0.00005 -0.00147 -0.00142 0.96846 D9 -3.12569 0.00001 0.00002 0.00161 0.00163 -3.12405 D10 1.04841 0.00000 0.00003 0.00156 0.00158 1.05000 D11 -1.01716 0.00001 0.00003 0.00155 0.00158 -1.01558 D12 3.13704 -0.00000 0.00001 -0.00018 -0.00017 3.13687 D13 1.00542 -0.00000 0.00001 -0.00020 -0.00020 1.00522 D14 -1.01254 -0.00000 0.00000 -0.00022 -0.00022 -1.01275 D15 -1.04387 0.00000 0.00000 -0.00017 -0.00016 -1.04403 D16 3.10770 -0.00000 0.00000 -0.00019 -0.00019 3.10751 D17 1.08974 -0.00000 0.00000 -0.00021 -0.00021 1.08953 D18 1.04642 0.00000 0.00000 -0.00008 -0.00008 1.04634 D19 -1.08520 0.00000 0.00000 -0.00011 -0.00010 -1.08530 D20 -3.10316 0.00000 0.00000 -0.00012 -0.00012 -3.10328 D21 3.14122 -0.00000 -0.00000 -0.00002 -0.00002 3.14119 D22 -1.01098 -0.00000 -0.00000 -0.00004 -0.00004 -1.01101 D23 1.01179 -0.00000 -0.00000 -0.00004 -0.00004 1.01176 D24 -1.04577 0.00000 -0.00000 -0.00000 -0.00000 -1.04577 D25 1.08522 0.00000 -0.00000 -0.00001 -0.00001 1.08521 D26 3.10799 0.00000 -0.00000 -0.00002 -0.00002 3.10798 D27 1.04534 -0.00000 -0.00000 -0.00002 -0.00002 1.04533 D28 -3.10685 0.00000 -0.00000 -0.00003 -0.00003 -3.10688 D29 -1.08408 -0.00000 -0.00000 -0.00003 -0.00003 -1.08411 D30 -3.13910 -0.00000 -0.00000 -0.00010 -0.00010 -3.13921 D31 -1.02436 -0.00000 -0.00000 -0.00009 -0.00009 -1.02445 D32 1.02454 -0.00000 -0.00000 -0.00008 -0.00008 1.02446 D33 1.01430 0.00000 -0.00000 -0.00005 -0.00005 1.01425 D34 3.12904 0.00000 -0.00000 -0.00004 -0.00004 3.12901 D35 -1.10524 0.00000 -0.00000 -0.00003 -0.00003 -1.10527 D36 -1.00999 -0.00000 -0.00000 -0.00009 -0.00009 -1.01008 D37 1.10476 -0.00000 -0.00000 -0.00008 -0.00008 1.10468 D38 -3.12953 -0.00000 -0.00000 -0.00007 -0.00007 -3.12960 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-4.954258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.307405 -1.610914 0.670466 2 6 0 0.062373 -0.731219 1.404079 3 8 0 1.283945 -0.788614 2.046240 4 6 0 2.384136 -0.144867 1.381220 5 6 0 6.135425 0.107621 2.454638 6 6 0 4.875875 0.305548 1.605007 7 6 0 3.632122 -0.340574 2.229205 8 6 0 -0.764830 0.468424 1.804849 9 1 0 -1.698195 0.492901 1.240485 10 1 0 -0.982433 0.409836 2.877522 11 1 0 -0.205785 1.396968 1.643426 12 1 0 2.168949 0.927287 1.251100 13 1 0 2.514332 -0.588470 0.384570 14 1 0 3.793756 -1.417358 2.365676 15 1 0 3.448935 0.079786 3.226750 16 1 0 4.698047 1.380783 1.461098 17 1 0 5.041865 -0.113832 0.602834 18 1 0 7.007872 0.577401 1.987176 19 1 0 6.013469 0.546836 3.452113 20 1 0 6.359930 -0.957544 2.586879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203656 0.000000 3 O 2.258612 1.381269 0.000000 4 C 3.146245 2.394769 1.437736 0.000000 5 C 6.902658 6.220072 4.950443 3.910006 0.000000 6 C 5.604692 4.927987 3.780719 2.541990 1.532161 7 C 4.423042 3.684637 2.397531 1.521463 2.553081 8 C 2.412407 1.511298 2.415759 3.235981 6.940167 9 H 2.585587 2.150542 3.344351 4.134246 7.936512 10 H 3.067604 2.136506 2.695140 3.725642 7.136811 11 H 3.162963 2.158327 2.675504 3.025509 6.521612 12 H 3.593317 2.685462 2.088012 1.101251 4.225316 13 H 3.014851 2.659301 2.077272 1.098656 4.228716 14 H 4.441927 3.913908 2.607012 2.139021 2.795870 15 H 4.848004 3.930479 2.614365 2.142487 2.795382 16 H 5.884717 5.094436 4.087147 2.772755 2.161970 17 H 5.555224 5.081191 4.081754 2.769543 2.161965 18 H 7.748272 7.091717 5.884966 4.718876 1.095617 19 H 7.235115 6.422103 5.111585 4.235458 1.096694 20 H 6.967990 6.411667 5.107490 4.233320 1.096571 6 7 8 9 10 6 C 0.000000 7 C 1.534281 0.000000 8 C 5.646593 4.490851 0.000000 9 H 6.586833 5.484937 1.090999 0.000000 10 H 5.995827 4.719910 1.096089 1.788605 0.000000 11 H 5.197686 4.253436 1.095802 1.790806 1.760854 12 H 2.799867 2.169110 3.020637 3.891479 3.583882 13 H 2.804571 2.171080 3.726543 4.432532 4.408945 14 H 2.172097 1.097367 4.965018 5.922556 5.139320 15 H 2.171906 1.097887 4.464153 5.532528 4.457345 16 H 1.099300 2.165468 5.549197 6.461341 5.934379 17 H 1.098992 2.164225 5.958319 6.797289 6.460697 18 H 2.182973 3.506700 7.775604 8.738438 8.041503 19 H 2.182691 2.820250 6.976027 8.022716 7.020796 20 H 2.182177 2.819489 7.308020 8.297587 7.474256 11 12 13 14 15 11 H 0.000000 12 H 2.452321 0.000000 13 H 3.595236 1.779799 0.000000 14 H 4.943521 3.062620 2.499753 0.000000 15 H 4.195100 2.501963 3.065622 1.761189 0.000000 16 H 4.907248 2.578003 3.131371 3.076620 2.523965 17 H 5.559063 3.123752 2.580958 2.522810 3.075687 18 H 7.268198 4.907078 4.911161 3.801693 3.801341 19 H 6.532472 4.446295 4.789854 3.156822 2.616440 20 H 7.038640 4.785522 4.446910 2.616412 3.155849 16 17 18 19 20 16 H 0.000000 17 H 1.757470 0.000000 18 H 2.501494 2.501877 0.000000 19 H 2.527833 3.082026 1.770822 0.000000 20 H 3.081722 2.526971 1.770742 1.769696 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4002569 0.6985774 0.6698856 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3082475471 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000147 -0.001113 0.000305 Rot= 1.000000 0.000194 -0.000010 0.000004 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314105802 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000595698 0.000645983 -0.001076300 2 6 -0.000761470 -0.001375104 0.001326865 3 8 -0.000066134 0.001671678 0.000279170 4 6 0.000230611 -0.000945035 -0.000527521 5 6 -0.000003866 -0.000000279 -0.000002493 6 6 0.000006646 0.000001638 0.000000296 7 6 -0.000005110 -0.000001469 0.000001608 8 6 0.000002958 -0.000001383 -0.000000026 9 1 -0.000000687 0.000000183 0.000000023 10 1 -0.000000971 -0.000000055 0.000000228 11 1 0.000000124 0.000000365 0.000000854 12 1 -0.000000335 0.000001236 -0.000001391 13 1 0.000001251 0.000001601 -0.000000594 14 1 -0.000000920 -0.000000105 -0.000001303 15 1 0.000002449 0.000000541 -0.000000500 16 1 -0.000002503 0.000000222 -0.000000932 17 1 -0.000001567 0.000000408 0.000000015 18 1 0.000001459 -0.000000015 0.000001207 19 1 0.000001555 -0.000000079 0.000000624 20 1 0.000000811 -0.000000333 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671678 RMS 0.000413590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664101 RMS 0.000221807 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.82D-08 DEPred=-4.95D-08 R= 9.72D-01 Trust test= 9.72D-01 RLast= 4.74D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00148 0.00223 0.00238 0.00254 0.00328 Eigenvalues --- 0.03493 0.03835 0.03963 0.04162 0.04632 Eigenvalues --- 0.05236 0.05429 0.05453 0.06155 0.06343 Eigenvalues --- 0.06545 0.07958 0.08331 0.10751 0.11237 Eigenvalues --- 0.12521 0.13251 0.13681 0.14529 0.14847 Eigenvalues --- 0.15413 0.15633 0.16346 0.16488 0.18251 Eigenvalues --- 0.20932 0.21957 0.24299 0.25896 0.28339 Eigenvalues --- 0.29457 0.31178 0.33070 0.33530 0.34112 Eigenvalues --- 0.34421 0.34488 0.34758 0.34782 0.34830 Eigenvalues --- 0.34846 0.34973 0.35039 0.35195 0.35484 Eigenvalues --- 0.35741 0.43864 0.891661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.97062364D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07811 -0.07811 Iteration 1 RMS(Cart)= 0.00018833 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27458 0.00000 0.00000 0.00000 0.00000 2.27458 R2 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R3 2.85594 -0.00000 0.00000 -0.00001 -0.00000 2.85594 R4 2.71693 -0.00000 -0.00000 0.00000 -0.00000 2.71693 R5 2.87515 -0.00000 0.00000 -0.00000 -0.00000 2.87515 R6 2.08106 0.00000 -0.00000 0.00001 0.00000 2.08107 R7 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 R8 2.89536 0.00000 -0.00001 0.00001 -0.00000 2.89536 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R10 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 R11 2.07222 0.00000 -0.00000 0.00000 0.00000 2.07222 R12 2.89937 0.00000 0.00000 0.00001 0.00001 2.89938 R13 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 R14 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 R15 2.07372 -0.00000 -0.00000 0.00000 0.00000 2.07372 R16 2.07471 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 R17 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R18 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R19 2.07077 0.00000 -0.00000 0.00000 -0.00000 2.07076 A1 2.12313 -0.00004 -0.00000 0.00000 0.00000 2.12314 A2 2.18171 0.00007 -0.00001 0.00001 -0.00000 2.18170 A3 1.97552 0.00001 0.00001 -0.00001 -0.00000 1.97552 A4 2.02986 -0.00000 0.00003 -0.00004 -0.00001 2.02984 A5 1.88839 -0.00000 0.00000 -0.00002 -0.00001 1.88838 A6 1.91883 0.00000 -0.00000 0.00001 0.00001 1.91883 A7 1.90657 0.00000 -0.00001 0.00002 0.00001 1.90658 A8 1.92983 0.00000 0.00000 0.00001 0.00001 1.92983 A9 1.93527 0.00000 -0.00000 0.00000 0.00000 1.93527 A10 1.88501 -0.00000 0.00001 -0.00002 -0.00001 1.88500 A11 1.94189 0.00000 0.00000 0.00001 0.00002 1.94190 A12 1.94036 0.00000 0.00000 0.00001 0.00001 1.94037 A13 1.93977 0.00000 -0.00000 0.00001 0.00000 1.93978 A14 1.88062 -0.00000 0.00000 -0.00001 -0.00001 1.88061 A15 1.88065 -0.00000 0.00000 -0.00001 -0.00001 1.88065 A16 1.87769 -0.00000 0.00000 -0.00001 -0.00001 1.87769 A17 1.96753 -0.00000 -0.00000 -0.00000 -0.00000 1.96752 A18 1.90914 0.00000 -0.00000 0.00002 0.00002 1.90916 A19 1.90945 0.00000 0.00000 0.00001 0.00001 1.90946 A20 1.91137 -0.00000 0.00000 -0.00002 -0.00001 1.91136 A21 1.90999 -0.00000 0.00000 -0.00001 -0.00001 1.90998 A22 1.85283 -0.00000 0.00000 -0.00001 -0.00000 1.85282 A23 1.96494 0.00000 -0.00000 0.00001 0.00001 1.96494 A24 1.89267 -0.00000 0.00000 -0.00001 -0.00001 1.89266 A25 1.89684 0.00000 0.00000 0.00001 0.00001 1.89685 A26 1.92242 0.00000 0.00000 0.00000 0.00000 1.92242 A27 1.92162 -0.00000 -0.00000 -0.00002 -0.00002 1.92160 A28 1.86218 0.00000 0.00000 0.00001 0.00001 1.86219 A29 1.92719 -0.00000 -0.00001 0.00001 -0.00000 1.92719 A30 1.90260 0.00000 -0.00001 -0.00000 -0.00001 1.90259 A31 1.93298 0.00000 0.00002 0.00000 0.00002 1.93300 A32 1.91516 -0.00000 -0.00001 -0.00002 -0.00002 1.91514 A33 1.91904 -0.00000 0.00001 0.00001 0.00002 1.91905 A34 1.86580 -0.00000 -0.00000 0.00000 -0.00000 1.86579 D1 1.63363 -0.00166 -0.00000 0.00000 -0.00000 1.63363 D2 -1.58488 -0.00103 -0.00002 0.00003 0.00000 -1.58488 D3 -0.12315 0.00033 -0.00012 -0.00015 -0.00027 -0.12342 D4 1.98200 0.00033 -0.00014 -0.00017 -0.00031 1.98169 D5 -2.25308 0.00033 -0.00013 -0.00017 -0.00030 -2.25338 D6 3.09839 -0.00033 -0.00010 -0.00018 -0.00028 3.09811 D7 -1.07965 -0.00033 -0.00011 -0.00020 -0.00031 -1.07996 D8 0.96846 -0.00033 -0.00011 -0.00020 -0.00031 0.96816 D9 -3.12405 -0.00000 0.00013 -0.00034 -0.00021 -3.12426 D10 1.05000 -0.00000 0.00012 -0.00034 -0.00022 1.04978 D11 -1.01558 -0.00000 0.00012 -0.00033 -0.00021 -1.01579 D12 3.13687 0.00000 -0.00001 -0.00001 -0.00002 3.13685 D13 1.00522 0.00000 -0.00002 -0.00001 -0.00002 1.00520 D14 -1.01275 -0.00000 -0.00002 -0.00001 -0.00003 -1.01278 D15 -1.04403 0.00000 -0.00001 -0.00000 -0.00002 -1.04405 D16 3.10751 0.00000 -0.00001 -0.00000 -0.00002 3.10749 D17 1.08953 -0.00000 -0.00002 -0.00001 -0.00003 1.08951 D18 1.04634 0.00000 -0.00001 -0.00002 -0.00003 1.04631 D19 -1.08530 -0.00000 -0.00001 -0.00002 -0.00003 -1.08533 D20 -3.10328 -0.00000 -0.00001 -0.00003 -0.00004 -3.10332 D21 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D22 -1.01101 -0.00000 -0.00000 -0.00000 -0.00001 -1.01102 D23 1.01176 0.00000 -0.00000 0.00001 0.00001 1.01176 D24 -1.04577 0.00000 -0.00000 -0.00000 -0.00000 -1.04577 D25 1.08521 -0.00000 -0.00000 -0.00001 -0.00001 1.08520 D26 3.10798 0.00000 -0.00000 0.00001 0.00001 3.10798 D27 1.04533 -0.00000 -0.00000 -0.00000 -0.00000 1.04532 D28 -3.10688 -0.00000 -0.00000 -0.00001 -0.00001 -3.10689 D29 -1.08411 0.00000 -0.00000 0.00001 0.00000 -1.08411 D30 -3.13921 0.00000 -0.00001 -0.00003 -0.00004 -3.13924 D31 -1.02445 -0.00000 -0.00001 -0.00004 -0.00004 -1.02450 D32 1.02446 -0.00000 -0.00001 -0.00004 -0.00005 1.02441 D33 1.01425 -0.00000 -0.00000 -0.00004 -0.00005 1.01421 D34 3.12901 -0.00000 -0.00000 -0.00005 -0.00006 3.12895 D35 -1.10527 -0.00000 -0.00000 -0.00006 -0.00006 -1.10532 D36 -1.01008 0.00000 -0.00001 -0.00002 -0.00003 -1.01011 D37 1.10468 0.00000 -0.00001 -0.00003 -0.00004 1.10464 D38 -3.12960 0.00000 -0.00001 -0.00003 -0.00004 -3.12964 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.012349D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2037 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4377 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5215 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1013 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.6467 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.0025 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 113.1888 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.3023 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.197 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.9406 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2383 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5709 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.883 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0032 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.262 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1745 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1409 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7518 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7535 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5839 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7309 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3859 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4034 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5136 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4345 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1592 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5825 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4422 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6809 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1463 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1007 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6952 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4197 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.0111 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.7518 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.7305 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9526 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9022 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 93.6 -DE/DX = -0.0017 ! ! D2 D(8,2,3,4) -90.8071 -DE/DX = -0.001 ! ! D3 D(1,2,8,9) -7.056 -DE/DX = 0.0003 ! ! D4 D(1,2,8,10) 113.5602 -DE/DX = 0.0003 ! ! D5 D(1,2,8,11) -129.0917 -DE/DX = 0.0003 ! ! D6 D(3,2,8,9) 177.5245 -DE/DX = -0.0003 ! ! D7 D(3,2,8,10) -61.8592 -DE/DX = -0.0003 ! ! D8 D(3,2,8,11) 55.4889 -DE/DX = -0.0003 ! ! D9 D(2,3,4,7) -178.995 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 60.1604 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.1885 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.7293 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.595 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0265 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8186 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0471 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4256 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.951 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.1833 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8048 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.977 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9267 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9693 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9183 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.178 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.074 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8928 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.011 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1149 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.8633 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6968 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6972 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.1124 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2789 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3271 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8731 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2933 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01451216 RMS(Int)= 0.00406819 Iteration 2 RMS(Cart)= 0.00015412 RMS(Int)= 0.00406636 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00406636 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406636 Iteration 1 RMS(Cart)= 0.00553121 RMS(Int)= 0.00154845 Iteration 2 RMS(Cart)= 0.00210658 RMS(Int)= 0.00172120 Iteration 3 RMS(Cart)= 0.00080171 RMS(Int)= 0.00186403 Iteration 4 RMS(Cart)= 0.00030503 RMS(Int)= 0.00192678 Iteration 5 RMS(Cart)= 0.00011605 RMS(Int)= 0.00195172 Iteration 6 RMS(Cart)= 0.00004415 RMS(Int)= 0.00196136 Iteration 7 RMS(Cart)= 0.00001680 RMS(Int)= 0.00196504 Iteration 8 RMS(Cart)= 0.00000639 RMS(Int)= 0.00196645 Iteration 9 RMS(Cart)= 0.00000243 RMS(Int)= 0.00196698 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00196719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.336448 -1.641453 0.711601 2 6 0 0.060681 -0.743252 1.407645 3 8 0 1.284457 -0.804627 2.045224 4 6 0 2.379526 -0.145424 1.386910 5 6 0 6.132678 0.109152 2.453310 6 6 0 4.869704 0.313758 1.610368 7 6 0 3.630940 -0.347875 2.228236 8 6 0 -0.748207 0.474769 1.790013 9 1 0 -1.689523 0.494944 1.238818 10 1 0 -0.950551 0.445382 2.866899 11 1 0 -0.182144 1.393043 1.597141 12 1 0 2.158727 0.927525 1.273744 13 1 0 2.508955 -0.573159 0.383239 14 1 0 3.798199 -1.425815 2.347840 15 1 0 3.448666 0.056377 3.232591 16 1 0 4.686200 1.390171 1.483306 17 1 0 5.034796 -0.089552 0.601465 18 1 0 7.001470 0.590250 1.990562 19 1 0 6.011503 0.532578 3.457694 20 1 0 6.362756 -0.956791 2.568725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203725 0.000000 3 O 2.259682 1.381268 0.000000 4 C 3.173430 2.394759 1.437742 0.000000 5 C 6.924432 6.220061 4.950432 3.910009 0.000000 6 C 5.633352 4.927988 3.780725 2.542001 1.532161 7 C 4.440010 3.684622 2.397519 1.521464 2.553082 8 C 2.410584 1.511318 2.415307 3.214008 6.922443 9 H 2.583208 2.150546 3.344209 4.121791 7.925317 10 H 3.062240 2.136555 2.689411 3.691725 7.103256 11 H 3.164832 2.158386 2.679822 2.995535 6.500644 12 H 3.625128 2.685372 2.088033 1.101262 4.225328 13 H 3.057023 2.659395 2.077298 1.098665 4.228725 14 H 4.451862 3.913936 2.606981 2.139023 2.795897 15 H 4.854390 3.930430 2.614377 2.142504 2.795351 16 H 5.917200 5.094374 4.087144 2.772740 2.161994 17 H 5.592029 5.081247 4.081766 2.769567 2.161981 18 H 7.775685 7.091725 5.884973 4.718895 1.095623 19 H 7.250098 6.422050 5.111571 4.235456 1.096704 20 H 6.985485 6.411696 5.107477 4.233334 1.096581 6 7 8 9 10 6 C 0.000000 7 C 1.534293 0.000000 8 C 5.623089 4.477244 0.000000 9 H 6.572240 5.476917 1.091008 0.000000 10 H 5.955801 4.693315 1.096125 1.788625 0.000000 11 H 5.165869 4.238948 1.095835 1.790857 1.760908 12 H 2.799897 2.169127 2.986937 3.872645 3.526786 13 H 2.804569 2.171087 3.699496 4.415889 4.378832 14 H 2.172119 1.097376 4.959153 5.918981 5.130441 15 H 2.171912 1.097895 4.457558 5.528875 4.431497 16 H 1.099311 2.165479 5.519494 6.442907 5.880469 17 H 1.099000 2.164238 5.930787 6.779699 6.422050 18 H 2.182984 3.506714 7.753132 8.723965 8.001474 19 H 2.182704 2.820256 6.962628 8.014401 6.987621 20 H 2.182188 2.819491 7.295310 8.289474 7.452480 11 12 13 14 15 11 H 0.000000 12 H 2.408520 0.000000 13 H 3.547044 1.779806 0.000000 14 H 4.934839 3.062639 2.499765 0.000000 15 H 4.200494 2.501984 3.065645 1.761207 0.000000 16 H 4.869675 2.577998 3.131327 3.076644 2.523984 17 H 5.514156 3.123808 2.580963 2.522815 3.075700 18 H 7.239030 4.907111 4.911181 3.801725 3.801325 19 H 6.524056 4.446291 4.789861 3.156865 2.616405 20 H 7.021495 4.785549 4.446943 2.616434 3.155812 16 17 18 19 20 16 H 0.000000 17 H 1.757482 0.000000 18 H 2.501531 2.501905 0.000000 19 H 2.527865 3.082053 1.770829 0.000000 20 H 3.081753 2.526993 1.770752 1.769707 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4076990 0.6983690 0.6693820 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2998609876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008683 -0.040421 0.006674 Rot= 0.999989 0.004608 -0.000428 -0.000032 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313939200 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001641238 0.000835295 -0.001335238 2 6 -0.002802271 -0.002169445 0.003970707 3 8 0.000501867 0.000674659 -0.001451662 4 6 0.000162126 -0.000283900 -0.000057893 5 6 0.000004467 -0.000006251 0.000000953 6 6 0.000005958 0.000007884 0.000010463 7 6 0.000045390 -0.000022933 -0.000040649 8 6 0.000361272 0.000927525 -0.000926875 9 1 0.000075587 0.000108655 -0.000072207 10 1 0.000099763 -0.000235641 -0.000091450 11 1 -0.000312923 0.000217919 0.000076959 12 1 0.000176896 -0.000029681 -0.000080002 13 1 0.000067375 -0.000039362 0.000012641 14 1 -0.000003980 0.000016315 0.000004969 15 1 -0.000019997 0.000003944 -0.000014208 16 1 -0.000000626 -0.000006616 0.000001220 17 1 0.000004359 -0.000001411 -0.000000390 18 1 -0.000004578 -0.000001937 0.000002515 19 1 -0.000000083 -0.000002731 -0.000008814 20 1 -0.000001843 0.000007711 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970707 RMS 0.000801799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630944 RMS 0.000362783 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00148 0.00223 0.00238 0.00254 0.00328 Eigenvalues --- 0.03493 0.03835 0.03963 0.04162 0.04632 Eigenvalues --- 0.05236 0.05428 0.05453 0.06155 0.06342 Eigenvalues --- 0.06545 0.07958 0.08331 0.10751 0.11236 Eigenvalues --- 0.12521 0.13251 0.13680 0.14529 0.14847 Eigenvalues --- 0.15414 0.15633 0.16344 0.16488 0.18251 Eigenvalues --- 0.20932 0.21940 0.24295 0.25894 0.28338 Eigenvalues --- 0.29456 0.31178 0.33068 0.33516 0.34112 Eigenvalues --- 0.34421 0.34488 0.34758 0.34782 0.34830 Eigenvalues --- 0.34846 0.34973 0.35039 0.35193 0.35484 Eigenvalues --- 0.35741 0.43869 0.891661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.15886837D-05 EMin= 1.48433411D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00837593 RMS(Int)= 0.00006930 Iteration 2 RMS(Cart)= 0.00010274 RMS(Int)= 0.00001879 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001879 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000235 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27471 -0.00039 0.00000 -0.00027 -0.00027 2.27444 R2 2.61022 0.00007 0.00000 -0.00061 -0.00061 2.60961 R3 2.85598 0.00044 0.00000 0.00096 0.00096 2.85694 R4 2.71694 0.00024 0.00000 -0.00055 -0.00055 2.71639 R5 2.87515 0.00000 0.00000 0.00016 0.00016 2.87531 R6 2.08108 -0.00006 0.00000 -0.00022 -0.00022 2.08086 R7 2.07618 0.00001 0.00000 0.00015 0.00015 2.07632 R8 2.89536 -0.00000 0.00000 0.00002 0.00002 2.89539 R9 2.07043 -0.00001 0.00000 -0.00002 -0.00002 2.07041 R10 2.07247 -0.00001 0.00000 -0.00003 -0.00003 2.07244 R11 2.07224 -0.00001 0.00000 -0.00003 -0.00003 2.07221 R12 2.89939 0.00000 0.00000 -0.00003 -0.00003 2.89936 R13 2.07740 -0.00001 0.00000 -0.00001 -0.00001 2.07738 R14 2.07681 0.00000 0.00000 -0.00000 -0.00000 2.07681 R15 2.07374 -0.00002 0.00000 -0.00007 -0.00007 2.07367 R16 2.07472 -0.00001 0.00000 -0.00002 -0.00002 2.07470 R17 2.06171 -0.00003 0.00000 -0.00007 -0.00007 2.06164 R18 2.07138 -0.00010 0.00000 0.00009 0.00009 2.07146 R19 2.07083 0.00001 0.00000 -0.00046 -0.00046 2.07037 A1 2.12475 -0.00137 0.00000 -0.00428 -0.00438 2.12037 A2 2.17863 0.00055 0.00000 0.00131 0.00121 2.17985 A3 1.97493 0.00098 0.00000 0.00535 0.00525 1.98018 A4 2.02984 0.00086 0.00000 0.00452 0.00452 2.03436 A5 1.88837 -0.00007 0.00000 -0.00042 -0.00042 1.88795 A6 1.91883 0.00018 0.00000 0.00244 0.00244 1.92128 A7 1.90659 0.00002 0.00000 -0.00065 -0.00065 1.90594 A8 1.92984 -0.00008 0.00000 -0.00042 -0.00042 1.92942 A9 1.93527 -0.00005 0.00000 -0.00058 -0.00058 1.93469 A10 1.88500 0.00001 0.00000 -0.00034 -0.00034 1.88466 A11 1.94190 0.00000 0.00000 0.00001 0.00001 1.94191 A12 1.94037 -0.00000 0.00000 -0.00003 -0.00003 1.94034 A13 1.93978 0.00000 0.00000 -0.00000 -0.00000 1.93978 A14 1.88062 0.00000 0.00000 0.00000 0.00000 1.88062 A15 1.88065 0.00000 0.00000 0.00001 0.00001 1.88066 A16 1.87769 0.00000 0.00000 0.00001 0.00001 1.87769 A17 1.96751 -0.00000 0.00000 -0.00006 -0.00006 1.96745 A18 1.90916 0.00000 0.00000 0.00001 0.00001 1.90917 A19 1.90946 -0.00000 0.00000 -0.00003 -0.00003 1.90943 A20 1.91136 -0.00000 0.00000 0.00006 0.00006 1.91142 A21 1.90999 0.00000 0.00000 0.00001 0.00001 1.91000 A22 1.85282 0.00000 0.00000 0.00001 0.00001 1.85284 A23 1.96494 0.00003 0.00000 0.00007 0.00007 1.96500 A24 1.89266 -0.00000 0.00000 -0.00000 -0.00000 1.89266 A25 1.89685 -0.00003 0.00000 -0.00016 -0.00016 1.89670 A26 1.92242 -0.00001 0.00000 -0.00000 -0.00000 1.92242 A27 1.92160 0.00000 0.00000 0.00010 0.00010 1.92170 A28 1.86219 0.00001 0.00000 -0.00001 -0.00001 1.86218 A29 1.92716 -0.00000 0.00000 -0.00125 -0.00125 1.92591 A30 1.90261 -0.00046 0.00000 -0.00115 -0.00115 1.90146 A31 1.93301 0.00063 0.00000 0.00374 0.00374 1.93675 A32 1.91513 0.00013 0.00000 -0.00117 -0.00117 1.91396 A33 1.91906 -0.00028 0.00000 -0.00063 -0.00063 1.91843 A34 1.86579 -0.00002 0.00000 0.00047 0.00047 1.86627 D1 1.69646 -0.00163 0.00000 0.00000 0.00000 1.69646 D2 -1.54623 0.00010 0.00000 0.02479 0.02474 -1.52149 D3 -0.13582 0.00086 0.00000 -0.00191 -0.00189 -0.13772 D4 1.96928 0.00072 0.00000 -0.00486 -0.00484 1.96444 D5 -2.26578 0.00079 0.00000 -0.00279 -0.00278 -2.26855 D6 3.11051 -0.00081 0.00000 -0.02722 -0.02724 3.08327 D7 -1.06757 -0.00094 0.00000 -0.03018 -0.03020 -1.09776 D8 0.98056 -0.00088 0.00000 -0.02811 -0.02813 0.95243 D9 -3.12426 -0.00002 0.00000 -0.00941 -0.00941 -3.13367 D10 1.04978 0.00002 0.00000 -0.01010 -0.01010 1.03968 D11 -1.01579 -0.00011 0.00000 -0.01075 -0.01075 -1.02654 D12 3.13685 -0.00006 0.00000 -0.00312 -0.00312 3.13373 D13 1.00520 -0.00007 0.00000 -0.00316 -0.00316 1.00205 D14 -1.01278 -0.00006 0.00000 -0.00306 -0.00306 -1.01584 D15 -1.04405 0.00006 0.00000 -0.00064 -0.00064 -1.04469 D16 3.10749 0.00006 0.00000 -0.00068 -0.00068 3.10681 D17 1.08950 0.00007 0.00000 -0.00058 -0.00058 1.08892 D18 1.04631 -0.00001 0.00000 -0.00172 -0.00172 1.04460 D19 -1.08533 -0.00001 0.00000 -0.00175 -0.00175 -1.08709 D20 -3.10332 -0.00000 0.00000 -0.00166 -0.00166 -3.10498 D21 3.14119 0.00000 0.00000 -0.00005 -0.00005 3.14114 D22 -1.01102 0.00000 0.00000 -0.00001 -0.00001 -1.01103 D23 1.01176 0.00000 0.00000 -0.00000 -0.00000 1.01176 D24 -1.04577 0.00000 0.00000 -0.00006 -0.00006 -1.04583 D25 1.08520 -0.00000 0.00000 -0.00001 -0.00001 1.08519 D26 3.10798 -0.00000 0.00000 -0.00001 -0.00001 3.10797 D27 1.04532 0.00000 0.00000 -0.00007 -0.00007 1.04525 D28 -3.10689 -0.00000 0.00000 -0.00003 -0.00003 -3.10691 D29 -1.08411 -0.00000 0.00000 -0.00002 -0.00002 -1.08413 D30 -3.13924 -0.00001 0.00000 0.00013 0.00013 -3.13911 D31 -1.02450 0.00000 0.00000 0.00017 0.00017 -1.02433 D32 1.02442 0.00001 0.00000 0.00022 0.00022 1.02463 D33 1.01421 -0.00001 0.00000 0.00012 0.00012 1.01433 D34 3.12895 0.00000 0.00000 0.00016 0.00016 3.12911 D35 -1.10532 0.00001 0.00000 0.00020 0.00020 -1.10512 D36 -1.01011 -0.00001 0.00000 0.00006 0.00006 -1.01005 D37 1.10464 0.00000 0.00000 0.00010 0.00010 1.10473 D38 -3.12964 0.00000 0.00000 0.00014 0.00014 -3.12949 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.030817 0.001800 NO RMS Displacement 0.008339 0.001200 NO Predicted change in Energy=-4.599501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.339893 -1.644434 0.717483 2 6 0 0.057100 -0.749868 1.418028 3 8 0 1.286284 -0.815106 2.044019 4 6 0 2.377986 -0.149020 1.387679 5 6 0 6.131409 0.111821 2.451895 6 6 0 4.867444 0.315151 1.610109 7 6 0 3.630512 -0.349967 2.227863 8 6 0 -0.742812 0.478147 1.789167 9 1 0 -1.675207 0.508733 1.223550 10 1 0 -0.963357 0.448241 2.862506 11 1 0 -0.165836 1.391583 1.607361 12 1 0 2.154824 0.923579 1.276990 13 1 0 2.508834 -0.573745 0.382830 14 1 0 3.800144 -1.427674 2.345864 15 1 0 3.447923 0.052475 3.232874 16 1 0 4.681686 1.391373 1.484776 17 1 0 5.032689 -0.086330 0.600503 18 1 0 6.998923 0.595339 1.989291 19 1 0 6.010045 0.533516 3.456968 20 1 0 6.363685 -0.953817 2.565578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203584 0.000000 3 O 2.256531 1.380947 0.000000 4 C 3.173688 2.397593 1.437451 0.000000 5 C 6.926064 6.221625 4.949827 3.910086 0.000000 6 C 5.634990 4.930575 3.780273 2.542111 1.532173 7 C 4.440834 3.685787 2.396989 1.521548 2.553022 8 C 2.411680 1.511828 2.419646 3.208413 6.915802 9 H 2.583660 2.150067 3.346065 4.109496 7.912625 10 H 3.060902 2.136192 2.706816 3.700866 7.114596 11 H 3.168529 2.161333 2.677461 2.982071 6.481228 12 H 3.623721 2.687148 2.089431 1.101146 4.225232 13 H 3.061635 2.667143 2.076639 1.098742 4.227775 14 H 4.454045 3.915441 2.604965 2.139067 2.795725 15 H 4.853271 3.928753 2.615101 2.142454 2.795451 16 H 5.917864 5.096682 4.087793 2.772954 2.162006 17 H 5.595177 5.085775 4.080490 2.769661 2.161967 18 H 7.777679 7.093999 5.884436 4.719010 1.095615 19 H 7.250514 6.421986 5.111665 4.235524 1.096690 20 H 6.987873 6.413383 5.106003 4.233313 1.096567 6 7 8 9 10 6 C 0.000000 7 C 1.534275 0.000000 8 C 5.615479 4.472604 0.000000 9 H 6.556919 5.467785 1.090972 0.000000 10 H 5.965270 4.705692 1.096171 1.787895 0.000000 11 H 5.147098 4.222591 1.095591 1.790234 1.761058 12 H 2.799904 2.168810 2.976076 3.852803 3.530277 13 H 2.803461 2.170803 3.695600 4.402814 4.387409 14 H 2.172073 1.097339 4.957874 5.915128 5.145573 15 H 2.171959 1.097882 4.452835 5.521958 4.444456 16 H 1.099304 2.165504 5.509248 6.423191 5.886777 17 H 1.098999 2.164233 5.923509 6.762999 6.430784 18 H 2.182999 3.506666 7.745207 8.708294 8.011369 19 H 2.182684 2.820180 6.955983 8.003242 6.999213 20 H 2.182187 2.819383 7.290791 8.280331 7.465887 11 12 13 14 15 11 H 0.000000 12 H 2.390321 0.000000 13 H 3.537774 1.779558 0.000000 14 H 4.921646 3.062346 2.500037 0.000000 15 H 4.182673 2.501281 3.065419 1.761161 0.000000 16 H 4.849071 2.578185 3.130058 3.076624 2.524017 17 H 5.497512 3.124045 2.579690 2.522827 3.075732 18 H 7.218977 4.907179 4.910028 3.801567 3.801421 19 H 6.503755 4.446030 4.789033 3.156656 2.616503 20 H 7.003836 4.785352 4.446204 2.616210 3.155880 16 17 18 19 20 16 H 0.000000 17 H 1.757484 0.000000 18 H 2.501558 2.501896 0.000000 19 H 2.527844 3.082017 1.770812 0.000000 20 H 3.081748 2.526976 1.770740 1.769688 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3978360 0.6987498 0.6696333 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3174017939 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002804 -0.007945 0.003940 Rot= 1.000000 0.000512 -0.000273 -0.000131 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313985157 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000256437 0.000254017 -0.000486876 2 6 -0.000332515 -0.000568404 0.000624549 3 8 -0.000057186 0.000716368 0.000101742 4 6 0.000138822 -0.000389928 -0.000241409 5 6 -0.000004786 0.000003748 -0.000004042 6 6 0.000007232 -0.000002591 0.000006984 7 6 -0.000001215 -0.000001135 -0.000005931 8 6 0.000000029 -0.000001092 -0.000000932 9 1 0.000000133 -0.000001357 -0.000003851 10 1 -0.000001932 0.000000865 -0.000001561 11 1 -0.000005060 -0.000000565 0.000003684 12 1 0.000005583 -0.000009431 0.000004095 13 1 -0.000004913 -0.000002003 0.000004467 14 1 -0.000001883 -0.000000266 0.000000843 15 1 0.000000154 0.000000697 0.000001066 16 1 0.000000670 0.000001266 -0.000000356 17 1 0.000001144 -0.000000371 -0.000001315 18 1 -0.000000465 0.000000837 -0.000000906 19 1 0.000001299 -0.000000343 0.000000856 20 1 -0.000001546 -0.000000313 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716368 RMS 0.000180181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731641 RMS 0.000097941 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.60D-05 DEPred=-4.60D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 5.5848D-01 1.7834D-01 Trust test= 9.99D-01 RLast= 5.94D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.00223 0.00238 0.00254 0.00329 Eigenvalues --- 0.03493 0.03859 0.03964 0.04162 0.04632 Eigenvalues --- 0.05239 0.05429 0.05453 0.06157 0.06344 Eigenvalues --- 0.06530 0.07958 0.08330 0.10748 0.11231 Eigenvalues --- 0.12520 0.13250 0.13666 0.14526 0.14805 Eigenvalues --- 0.15385 0.15644 0.16320 0.16485 0.18245 Eigenvalues --- 0.20932 0.21963 0.24299 0.25888 0.28337 Eigenvalues --- 0.29457 0.31169 0.33045 0.33550 0.34111 Eigenvalues --- 0.34419 0.34488 0.34757 0.34782 0.34830 Eigenvalues --- 0.34846 0.34973 0.35039 0.35197 0.35482 Eigenvalues --- 0.35731 0.43823 0.891751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.47276248D-08 EMin= 1.48324946D-03 Quartic linear search produced a step of 0.00589. Iteration 1 RMS(Cart)= 0.00068576 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27444 0.00001 -0.00000 0.00003 0.00003 2.27447 R2 2.60961 -0.00000 -0.00000 -0.00009 -0.00010 2.60952 R3 2.85694 0.00000 0.00001 -0.00000 0.00000 2.85694 R4 2.71639 0.00003 -0.00000 0.00005 0.00005 2.71644 R5 2.87531 -0.00000 0.00000 -0.00001 -0.00001 2.87530 R6 2.08086 -0.00001 -0.00000 -0.00003 -0.00003 2.08083 R7 2.07632 -0.00000 0.00000 -0.00001 -0.00001 2.07631 R8 2.89539 -0.00001 0.00000 -0.00002 -0.00002 2.89537 R9 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 R10 2.07244 0.00000 -0.00000 0.00000 0.00000 2.07245 R11 2.07221 -0.00000 -0.00000 0.00000 0.00000 2.07221 R12 2.89936 0.00000 -0.00000 0.00001 0.00001 2.89937 R13 2.07738 0.00000 -0.00000 0.00001 0.00001 2.07739 R14 2.07681 0.00000 -0.00000 0.00000 0.00000 2.07681 R15 2.07367 0.00000 -0.00000 -0.00000 -0.00000 2.07367 R16 2.07470 0.00000 -0.00000 0.00000 0.00000 2.07470 R17 2.06164 0.00000 -0.00000 0.00001 0.00001 2.06164 R18 2.07146 -0.00000 0.00000 0.00001 0.00001 2.07147 R19 2.07037 -0.00000 -0.00000 -0.00002 -0.00002 2.07035 A1 2.12037 -0.00003 -0.00003 -0.00002 -0.00005 2.12033 A2 2.17985 0.00002 0.00001 -0.00010 -0.00009 2.17975 A3 1.98018 0.00003 0.00003 0.00011 0.00014 1.98032 A4 2.03436 0.00007 0.00003 0.00040 0.00043 2.03479 A5 1.88795 0.00000 -0.00000 -0.00002 -0.00003 1.88792 A6 1.92128 0.00000 0.00001 -0.00000 0.00001 1.92129 A7 1.90594 -0.00001 -0.00000 -0.00004 -0.00005 1.90589 A8 1.92942 -0.00000 -0.00000 0.00000 0.00000 1.92942 A9 1.93469 0.00000 -0.00000 0.00001 0.00001 1.93470 A10 1.88466 0.00000 -0.00000 0.00005 0.00005 1.88471 A11 1.94191 -0.00000 0.00000 -0.00000 -0.00000 1.94191 A12 1.94034 0.00000 -0.00000 0.00002 0.00002 1.94036 A13 1.93978 -0.00000 -0.00000 -0.00001 -0.00001 1.93977 A14 1.88062 -0.00000 0.00000 -0.00001 -0.00001 1.88061 A15 1.88066 0.00000 0.00000 -0.00000 -0.00000 1.88066 A16 1.87769 0.00000 0.00000 -0.00001 -0.00001 1.87769 A17 1.96745 0.00000 -0.00000 0.00002 0.00001 1.96746 A18 1.90917 -0.00000 0.00000 0.00000 0.00000 1.90918 A19 1.90943 -0.00000 -0.00000 -0.00000 -0.00000 1.90943 A20 1.91142 -0.00000 0.00000 -0.00000 -0.00000 1.91142 A21 1.91000 -0.00000 0.00000 -0.00000 -0.00000 1.91000 A22 1.85284 0.00000 0.00000 -0.00001 -0.00001 1.85283 A23 1.96500 0.00000 0.00000 0.00001 0.00001 1.96501 A24 1.89266 -0.00000 -0.00000 -0.00001 -0.00001 1.89266 A25 1.89670 -0.00000 -0.00000 -0.00000 -0.00000 1.89669 A26 1.92242 0.00000 -0.00000 0.00002 0.00002 1.92244 A27 1.92170 -0.00000 0.00000 -0.00002 -0.00002 1.92168 A28 1.86218 0.00000 -0.00000 -0.00001 -0.00001 1.86217 A29 1.92591 -0.00001 -0.00001 -0.00008 -0.00008 1.92582 A30 1.90146 0.00000 -0.00001 -0.00001 -0.00002 1.90144 A31 1.93675 0.00001 0.00002 0.00011 0.00013 1.93688 A32 1.91396 0.00000 -0.00001 -0.00006 -0.00007 1.91389 A33 1.91843 -0.00000 -0.00000 0.00005 0.00005 1.91848 A34 1.86627 -0.00000 0.00000 -0.00001 -0.00000 1.86626 D1 1.69646 -0.00073 0.00000 0.00000 -0.00000 1.69646 D2 -1.52149 -0.00045 0.00015 -0.00022 -0.00008 -1.52156 D3 -0.13772 0.00014 -0.00001 -0.00102 -0.00103 -0.13875 D4 1.96444 0.00014 -0.00003 -0.00115 -0.00118 1.96326 D5 -2.26855 0.00014 -0.00002 -0.00110 -0.00112 -2.26967 D6 3.08327 -0.00015 -0.00016 -0.00079 -0.00096 3.08231 D7 -1.09776 -0.00015 -0.00018 -0.00092 -0.00110 -1.09886 D8 0.95243 -0.00014 -0.00017 -0.00088 -0.00104 0.95139 D9 -3.13367 0.00000 -0.00006 0.00097 0.00091 -3.13276 D10 1.03968 0.00000 -0.00006 0.00098 0.00092 1.04060 D11 -1.02654 0.00000 -0.00006 0.00095 0.00088 -1.02566 D12 3.13373 -0.00000 -0.00002 0.00005 0.00003 3.13376 D13 1.00205 -0.00000 -0.00002 0.00001 -0.00000 1.00204 D14 -1.01584 -0.00000 -0.00002 0.00003 0.00001 -1.01584 D15 -1.04469 0.00000 -0.00000 0.00003 0.00003 -1.04467 D16 3.10681 -0.00000 -0.00000 -0.00000 -0.00001 3.10680 D17 1.08892 0.00000 -0.00000 0.00001 0.00000 1.08892 D18 1.04460 0.00000 -0.00001 0.00011 0.00010 1.04469 D19 -1.08709 0.00000 -0.00001 0.00007 0.00006 -1.08702 D20 -3.10498 0.00000 -0.00001 0.00008 0.00007 -3.10490 D21 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D22 -1.01103 0.00000 -0.00000 0.00001 0.00001 -1.01101 D23 1.01176 -0.00000 -0.00000 -0.00000 -0.00000 1.01176 D24 -1.04583 0.00000 -0.00000 0.00001 0.00001 -1.04582 D25 1.08519 0.00000 -0.00000 0.00002 0.00002 1.08521 D26 3.10797 -0.00000 -0.00000 0.00001 0.00001 3.10798 D27 1.04525 0.00000 -0.00000 0.00001 0.00001 1.04526 D28 -3.10691 0.00000 -0.00000 0.00002 0.00002 -3.10689 D29 -1.08413 -0.00000 -0.00000 0.00001 0.00001 -1.08412 D30 -3.13911 -0.00000 0.00000 -0.00011 -0.00011 -3.13922 D31 -1.02433 -0.00000 0.00000 -0.00009 -0.00009 -1.02442 D32 1.02463 -0.00000 0.00000 -0.00010 -0.00010 1.02454 D33 1.01433 -0.00000 0.00000 -0.00012 -0.00012 1.01420 D34 3.12911 0.00000 0.00000 -0.00010 -0.00010 3.12901 D35 -1.10512 -0.00000 0.00000 -0.00011 -0.00011 -1.10522 D36 -1.01005 -0.00000 0.00000 -0.00011 -0.00011 -1.01016 D37 1.10473 -0.00000 0.00000 -0.00009 -0.00009 1.10465 D38 -3.12949 -0.00000 0.00000 -0.00009 -0.00009 -3.12958 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-3.003790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.339585 -1.645083 0.718465 2 6 0 0.057094 -0.749897 1.418424 3 8 0 1.286317 -0.814284 2.044314 4 6 0 2.378102 -0.148351 1.387903 5 6 0 6.131703 0.111470 2.451744 6 6 0 4.867712 0.315150 1.610101 7 6 0 3.630686 -0.349778 2.227877 8 6 0 -0.743444 0.477930 1.788843 9 1 0 -1.675402 0.508120 1.222477 10 1 0 -0.964908 0.447975 2.861996 11 1 0 -0.166669 1.391574 1.607512 12 1 0 2.155210 0.924309 1.277435 13 1 0 2.508663 -0.572988 0.382987 14 1 0 3.800040 -1.427552 2.345667 15 1 0 3.448334 0.052532 3.232987 16 1 0 4.682167 1.391427 1.484894 17 1 0 5.032787 -0.086252 0.600434 18 1 0 6.999272 0.594864 1.989114 19 1 0 6.010535 0.533064 3.456885 20 1 0 6.363768 -0.954231 2.565275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203600 0.000000 3 O 2.256470 1.380896 0.000000 4 C 3.173984 2.397887 1.437476 0.000000 5 C 6.925842 6.221782 4.949826 3.910088 0.000000 6 C 5.635022 4.930832 3.780285 2.542118 1.532162 7 C 4.440629 3.685901 2.396982 1.521544 2.553028 8 C 2.411637 1.511830 2.419714 3.208898 6.916746 9 H 2.583547 2.150010 3.346035 4.109648 7.913236 10 H 3.060497 2.136185 2.707382 3.701928 7.116420 11 H 3.168846 2.161417 2.677271 2.982525 6.482352 12 H 3.624668 2.687923 2.089446 1.101128 4.225187 13 H 3.061772 2.667136 2.076623 1.098735 4.227843 14 H 4.453268 3.915180 2.604940 2.139059 2.795799 15 H 4.853148 3.929000 2.615078 2.142449 2.795403 16 H 5.918259 5.097154 4.087775 2.772911 2.162000 17 H 5.595200 5.085966 4.080547 2.769715 2.161957 18 H 7.777579 7.094216 5.884437 4.719009 1.095615 19 H 7.250330 6.422209 5.111647 4.235515 1.096691 20 H 6.987340 6.413357 5.106025 4.233342 1.096568 6 7 8 9 10 6 C 0.000000 7 C 1.534278 0.000000 8 C 5.616361 4.473350 0.000000 9 H 6.557425 5.468215 1.090975 0.000000 10 H 5.966937 4.707228 1.096176 1.787859 0.000000 11 H 5.148173 4.223395 1.095580 1.790256 1.761050 12 H 2.799895 2.168794 2.977076 3.853546 3.531694 13 H 2.803518 2.170801 3.695545 4.402265 4.387887 14 H 2.172094 1.097339 4.958241 5.915136 5.146739 15 H 2.171948 1.097885 4.453933 5.522896 4.446428 16 H 1.099307 2.165509 5.510363 6.423999 5.888630 17 H 1.099001 2.164233 5.924142 6.763136 6.432139 18 H 2.182989 3.506670 7.746188 8.708916 8.013218 19 H 2.182691 2.820205 6.957128 8.004175 7.001282 20 H 2.182171 2.819387 7.291529 8.280690 7.467511 11 12 13 14 15 11 H 0.000000 12 H 2.391320 0.000000 13 H 3.537848 1.779569 0.000000 14 H 4.922106 3.062325 2.500009 0.000000 15 H 4.183713 2.501270 3.065413 1.761159 0.000000 16 H 4.850386 2.578129 3.130055 3.076640 2.524046 17 H 5.498411 3.124103 2.579806 2.522814 3.075726 18 H 7.220186 4.907134 4.910102 3.801629 3.801382 19 H 6.505004 4.445965 4.789082 3.156756 2.616470 20 H 7.004764 4.785333 4.446298 2.616288 3.155814 16 17 18 19 20 16 H 0.000000 17 H 1.757481 0.000000 18 H 2.501545 2.501883 0.000000 19 H 2.527864 3.082021 1.770810 0.000000 20 H 3.081739 2.526954 1.770741 1.769686 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3986896 0.6986796 0.6695653 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3100370943 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000029 -0.000745 0.000241 Rot= 1.000000 0.000132 -0.000012 0.000005 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313985186 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000257796 0.000263492 -0.000480244 2 6 -0.000328267 -0.000572015 0.000587157 3 8 -0.000033600 0.000713912 0.000136536 4 6 0.000107387 -0.000403499 -0.000244562 5 6 -0.000000498 0.000000508 -0.000000783 6 6 0.000000855 -0.000000212 0.000000159 7 6 -0.000000370 -0.000001077 0.000000813 8 6 -0.000000589 -0.000003482 0.000000712 9 1 -0.000000901 0.000000993 0.000000456 10 1 -0.000000204 0.000000170 -0.000000475 11 1 0.000002407 0.000000234 -0.000000128 12 1 -0.000001879 -0.000000022 0.000000981 13 1 -0.000001372 -0.000000081 0.000001024 14 1 -0.000000105 0.000000699 0.000000095 15 1 -0.000000777 0.000000020 -0.000000081 16 1 0.000000476 -0.000000190 0.000000705 17 1 0.000001222 0.000000055 -0.000000352 18 1 -0.000000689 0.000000429 -0.000001013 19 1 -0.000000198 -0.000000030 -0.000000224 20 1 -0.000000694 0.000000097 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713912 RMS 0.000178413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725217 RMS 0.000096675 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-08 DEPred=-3.00D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 3.12D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00146 0.00223 0.00239 0.00255 0.00328 Eigenvalues --- 0.03493 0.03859 0.03964 0.04162 0.04632 Eigenvalues --- 0.05219 0.05427 0.05453 0.06189 0.06355 Eigenvalues --- 0.06540 0.07959 0.08336 0.10747 0.11234 Eigenvalues --- 0.12513 0.13250 0.13950 0.14533 0.15065 Eigenvalues --- 0.15475 0.15586 0.16381 0.16495 0.18156 Eigenvalues --- 0.20932 0.21967 0.24328 0.25984 0.28235 Eigenvalues --- 0.29420 0.31055 0.33041 0.33574 0.34106 Eigenvalues --- 0.34438 0.34498 0.34756 0.34789 0.34832 Eigenvalues --- 0.34846 0.34973 0.35037 0.35201 0.35500 Eigenvalues --- 0.35705 0.43804 0.892141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33215450D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06195 -0.06195 Iteration 1 RMS(Cart)= 0.00007530 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27447 -0.00000 0.00000 -0.00000 -0.00000 2.27447 R2 2.60952 -0.00000 -0.00001 0.00001 -0.00000 2.60951 R3 2.85694 -0.00000 0.00000 -0.00000 -0.00000 2.85694 R4 2.71644 0.00000 0.00000 0.00001 0.00001 2.71645 R5 2.87530 -0.00000 -0.00000 -0.00000 -0.00000 2.87530 R6 2.08083 0.00000 -0.00000 0.00000 -0.00000 2.08083 R7 2.07631 -0.00000 -0.00000 -0.00000 -0.00000 2.07631 R8 2.89537 -0.00000 -0.00000 -0.00001 -0.00001 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07245 -0.00000 0.00000 -0.00000 0.00000 2.07245 R11 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07221 R12 2.89937 0.00000 0.00000 0.00000 0.00000 2.89937 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R15 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 R16 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 R17 2.06164 0.00000 0.00000 0.00000 0.00000 2.06165 R18 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 R19 2.07035 0.00000 -0.00000 0.00000 0.00000 2.07035 A1 2.12033 -0.00001 -0.00000 0.00002 0.00001 2.12034 A2 2.17975 0.00003 -0.00001 0.00001 0.00000 2.17975 A3 1.98032 0.00000 0.00001 -0.00002 -0.00001 1.98031 A4 2.03479 -0.00000 0.00003 -0.00004 -0.00001 2.03477 A5 1.88792 0.00000 -0.00000 -0.00000 -0.00000 1.88792 A6 1.92129 -0.00000 0.00000 -0.00002 -0.00002 1.92127 A7 1.90589 -0.00000 -0.00000 -0.00001 -0.00001 1.90588 A8 1.92942 0.00000 0.00000 0.00001 0.00001 1.92942 A9 1.93470 0.00000 0.00000 0.00002 0.00002 1.93472 A10 1.88471 0.00000 0.00000 0.00001 0.00001 1.88472 A11 1.94191 -0.00000 -0.00000 -0.00001 -0.00001 1.94190 A12 1.94036 0.00000 0.00000 0.00000 0.00000 1.94036 A13 1.93977 -0.00000 -0.00000 -0.00000 -0.00001 1.93976 A14 1.88061 0.00000 -0.00000 0.00001 0.00000 1.88062 A15 1.88066 0.00000 -0.00000 0.00000 0.00000 1.88066 A16 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A17 1.96746 0.00000 0.00000 0.00000 0.00000 1.96747 A18 1.90918 -0.00000 0.00000 -0.00001 -0.00001 1.90917 A19 1.90943 -0.00000 -0.00000 -0.00001 -0.00001 1.90942 A20 1.91142 -0.00000 -0.00000 0.00000 0.00000 1.91142 A21 1.91000 0.00000 -0.00000 0.00001 0.00001 1.91001 A22 1.85283 0.00000 -0.00000 0.00000 0.00000 1.85283 A23 1.96501 -0.00000 0.00000 -0.00000 -0.00000 1.96501 A24 1.89266 0.00000 -0.00000 0.00000 0.00000 1.89266 A25 1.89669 -0.00000 -0.00000 -0.00001 -0.00001 1.89669 A26 1.92244 0.00000 0.00000 0.00000 0.00000 1.92245 A27 1.92168 0.00000 -0.00000 0.00001 0.00001 1.92169 A28 1.86217 -0.00000 -0.00000 -0.00000 -0.00000 1.86217 A29 1.92582 0.00000 -0.00001 0.00002 0.00002 1.92584 A30 1.90144 0.00000 -0.00000 0.00001 0.00000 1.90145 A31 1.93688 -0.00000 0.00001 -0.00003 -0.00002 1.93686 A32 1.91389 -0.00000 -0.00000 -0.00000 -0.00001 1.91389 A33 1.91848 0.00000 0.00000 0.00001 0.00001 1.91849 A34 1.86626 0.00000 -0.00000 -0.00000 -0.00000 1.86626 D1 1.69646 -0.00073 -0.00000 0.00000 -0.00000 1.69646 D2 -1.52156 -0.00045 -0.00000 0.00004 0.00003 -1.52153 D3 -0.13875 0.00014 -0.00006 -0.00005 -0.00011 -0.13886 D4 1.96326 0.00014 -0.00007 -0.00004 -0.00011 1.96315 D5 -2.26967 0.00014 -0.00007 -0.00005 -0.00012 -2.26979 D6 3.08231 -0.00014 -0.00006 -0.00009 -0.00015 3.08217 D7 -1.09886 -0.00014 -0.00007 -0.00007 -0.00014 -1.09901 D8 0.95139 -0.00014 -0.00006 -0.00009 -0.00016 0.95123 D9 -3.13276 -0.00000 0.00006 -0.00013 -0.00008 -3.13283 D10 1.04060 -0.00000 0.00006 -0.00013 -0.00007 1.04053 D11 -1.02566 0.00000 0.00005 -0.00012 -0.00007 -1.02572 D12 3.13376 0.00000 0.00000 -0.00003 -0.00003 3.13373 D13 1.00204 0.00000 -0.00000 -0.00003 -0.00003 1.00201 D14 -1.01584 0.00000 0.00000 -0.00003 -0.00003 -1.01586 D15 -1.04467 -0.00000 0.00000 -0.00005 -0.00005 -1.04471 D16 3.10680 -0.00000 -0.00000 -0.00005 -0.00005 3.10675 D17 1.08892 -0.00000 0.00000 -0.00005 -0.00005 1.08888 D18 1.04469 0.00000 0.00001 -0.00003 -0.00002 1.04467 D19 -1.08702 0.00000 0.00000 -0.00003 -0.00003 -1.08705 D20 -3.10490 0.00000 0.00000 -0.00003 -0.00002 -3.10492 D21 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D22 -1.01101 0.00000 0.00000 -0.00000 0.00000 -1.01101 D23 1.01176 -0.00000 -0.00000 -0.00000 -0.00000 1.01175 D24 -1.04582 0.00000 0.00000 0.00000 0.00000 -1.04582 D25 1.08521 0.00000 0.00000 0.00000 0.00000 1.08521 D26 3.10798 -0.00000 0.00000 -0.00000 -0.00000 3.10798 D27 1.04526 0.00000 0.00000 0.00001 0.00001 1.04527 D28 -3.10689 0.00000 0.00000 0.00000 0.00000 -3.10689 D29 -1.08412 -0.00000 0.00000 -0.00000 -0.00000 -1.08412 D30 -3.13922 -0.00000 -0.00001 0.00003 0.00002 -3.13920 D31 -1.02442 0.00000 -0.00001 0.00003 0.00002 -1.02439 D32 1.02454 0.00000 -0.00001 0.00003 0.00003 1.02457 D33 1.01420 0.00000 -0.00001 0.00003 0.00003 1.01423 D34 3.12901 0.00000 -0.00001 0.00003 0.00003 3.12904 D35 -1.10522 0.00000 -0.00001 0.00004 0.00003 -1.10519 D36 -1.01016 -0.00000 -0.00001 0.00002 0.00002 -1.01014 D37 1.10465 -0.00000 -0.00001 0.00003 0.00002 1.10467 D38 -3.12958 -0.00000 -0.00001 0.00003 0.00002 -3.12956 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-8.349600D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3809 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4375 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5215 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1011 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4858 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.8906 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.4639 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.5846 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.17 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.0816 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1996 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5475 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.8503 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9859 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2633 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1745 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1404 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7511 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7537 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5835 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7274 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3877 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4021 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5165 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4348 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1591 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5868 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4413 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6726 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1479 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1042 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6946 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.3414 -DE/DX = 0.0 ! ! A30 A(2,8,10) 108.9446 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.9749 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.6579 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9208 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.929 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 97.2 -DE/DX = -0.0007 ! ! D2 D(8,2,3,4) -87.1792 -DE/DX = -0.0004 ! ! D3 D(1,2,8,9) -7.9496 -DE/DX = 0.0001 ! ! D4 D(1,2,8,10) 112.4866 -DE/DX = 0.0001 ! ! D5 D(1,2,8,11) -130.0426 -DE/DX = 0.0001 ! ! D6 D(3,2,8,9) 176.6036 -DE/DX = -0.0001 ! ! D7 D(3,2,8,10) -62.9602 -DE/DX = -0.0001 ! ! D8 D(3,2,8,11) 54.5106 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) -179.4938 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.6222 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.7659 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5511 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.4127 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2032 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8549 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0067 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3908 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8565 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.2819 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8978 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9742 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9268 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9694 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9211 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1779 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0741 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8891 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0119 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1156 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.864 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6947 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7017 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.1097 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2789 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3247 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8776 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2916 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01453805 RMS(Int)= 0.00406865 Iteration 2 RMS(Cart)= 0.00015370 RMS(Int)= 0.00406681 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00406681 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406681 Iteration 1 RMS(Cart)= 0.00554202 RMS(Int)= 0.00154899 Iteration 2 RMS(Cart)= 0.00211116 RMS(Int)= 0.00172181 Iteration 3 RMS(Cart)= 0.00080364 RMS(Int)= 0.00186474 Iteration 4 RMS(Cart)= 0.00030585 RMS(Int)= 0.00192756 Iteration 5 RMS(Cart)= 0.00011639 RMS(Int)= 0.00195253 Iteration 6 RMS(Cart)= 0.00004429 RMS(Int)= 0.00196218 Iteration 7 RMS(Cart)= 0.00001685 RMS(Int)= 0.00196587 Iteration 8 RMS(Cart)= 0.00000641 RMS(Int)= 0.00196728 Iteration 9 RMS(Cart)= 0.00000244 RMS(Int)= 0.00196781 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00196802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.368437 -1.673680 0.761026 2 6 0 0.055401 -0.761517 1.422188 3 8 0 1.286843 -0.829700 2.043298 4 6 0 2.373452 -0.148580 1.393888 5 6 0 6.129041 0.112789 2.450288 6 6 0 4.861519 0.323317 1.615676 7 6 0 3.629543 -0.356863 2.226923 8 6 0 -0.726922 0.483591 1.773422 9 1 0 -1.667121 0.509267 1.220599 10 1 0 -0.932191 0.483011 2.850242 11 1 0 -0.143767 1.386301 1.560303 12 1 0 2.145133 0.924575 1.300552 13 1 0 2.502920 -0.557156 0.382188 14 1 0 3.804338 -1.435502 2.327703 15 1 0 3.448377 0.029166 3.238621 16 1 0 4.670527 1.400499 1.507533 17 1 0 5.025380 -0.061798 0.599477 18 1 0 6.992888 0.607333 1.992492 19 1 0 6.008990 0.518370 3.462139 20 1 0 6.366470 -0.953420 2.546774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203667 0.000000 3 O 2.257538 1.380897 0.000000 4 C 3.200687 2.397885 1.437489 0.000000 5 C 6.947107 6.221776 4.949829 3.910082 0.000000 6 C 5.663115 4.930829 3.780294 2.542117 1.532159 7 C 4.457209 3.685897 2.396985 1.521544 2.553028 8 C 2.409829 1.511849 2.419259 3.186848 6.899265 9 H 2.581287 2.150026 3.345978 4.097440 7.902497 10 H 3.055153 2.136241 2.701570 3.667035 7.082232 11 H 3.170616 2.161450 2.681528 2.952955 6.462354 12 H 3.655141 2.687877 2.089453 1.101138 4.225212 13 H 3.104004 2.667155 2.076635 1.098742 4.227838 14 H 4.463548 3.915194 2.604931 2.139068 2.795795 15 H 4.858624 3.928981 2.615086 2.142451 2.795429 16 H 5.949707 5.097155 4.087805 2.772926 2.162001 17 H 5.631832 5.085976 4.080558 2.769720 2.161955 18 H 7.804399 7.094204 5.884437 4.718996 1.095620 19 H 7.264481 6.422207 5.111661 4.235519 1.096700 20 H 7.004758 6.413354 5.106016 4.233332 1.096577 6 7 8 9 10 6 C 0.000000 7 C 1.534286 0.000000 8 C 5.592964 4.459912 0.000000 9 H 6.543226 5.460542 1.090984 0.000000 10 H 5.925937 4.680100 1.096210 1.787890 0.000000 11 H 5.117215 4.209617 1.095616 1.790306 1.761104 12 H 2.799923 2.168807 2.943938 3.835642 3.473678 13 H 2.803518 2.170817 3.667502 4.385138 4.355827 14 H 2.172109 1.097347 4.952016 5.911402 5.136968 15 H 2.171969 1.097895 4.448194 5.520075 4.421106 16 H 1.099316 2.165523 5.481229 6.406434 5.833960 17 H 1.099011 2.164256 5.896149 6.745478 6.391824 18 H 2.182977 3.506668 7.723909 8.694895 7.972331 19 H 2.182696 2.820205 6.944457 7.996703 6.968189 20 H 2.182172 2.819388 7.278686 8.272652 7.444855 11 12 13 14 15 11 H 0.000000 12 H 2.349409 0.000000 13 H 3.488544 1.779588 0.000000 14 H 4.913146 3.062347 2.500042 0.000000 15 H 4.190712 2.501263 3.065432 1.761173 0.000000 16 H 4.814604 2.578170 3.130069 3.076664 2.524059 17 H 5.453463 3.124142 2.579806 2.522850 3.075760 18 H 7.192039 4.907154 4.910084 3.801630 3.801405 19 H 6.498208 4.445993 4.789090 3.156747 2.616491 20 H 6.987889 4.785355 4.446287 2.616278 3.155851 16 17 18 19 20 16 H 0.000000 17 H 1.757499 0.000000 18 H 2.501532 2.501862 0.000000 19 H 2.527869 3.082031 1.770828 0.000000 20 H 3.081749 2.526949 1.770756 1.769703 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4092318 0.6985549 0.6689722 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3093845825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008652 -0.039681 0.006883 Rot= 0.999989 0.004608 -0.000434 0.000004 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313911376 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001307438 0.000433571 -0.000778276 2 6 -0.002277324 -0.001299831 0.003351886 3 8 0.000393693 -0.000242301 -0.001655012 4 6 0.000087844 0.000230737 0.000200167 5 6 0.000006574 -0.000005667 0.000001913 6 6 0.000003413 0.000007056 0.000011873 7 6 0.000038395 -0.000026543 -0.000042232 8 6 0.000368931 0.000911246 -0.000950467 9 1 0.000080160 0.000093070 -0.000069276 10 1 0.000092671 -0.000238789 -0.000083070 11 1 -0.000343733 0.000213404 0.000066633 12 1 0.000196739 -0.000058722 -0.000067478 13 1 0.000066461 -0.000030796 0.000024265 14 1 -0.000000051 0.000015022 0.000008587 15 1 -0.000017343 0.000003024 -0.000012417 16 1 -0.000000446 -0.000006639 0.000000774 17 1 0.000003614 -0.000001469 -0.000000314 18 1 -0.000004703 -0.000001883 0.000002356 19 1 -0.000000165 -0.000002494 -0.000009027 20 1 -0.000002170 0.000008006 -0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351886 RMS 0.000656456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398088 RMS 0.000314715 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.00223 0.00239 0.00255 0.00328 Eigenvalues --- 0.03493 0.03858 0.03964 0.04162 0.04632 Eigenvalues --- 0.05219 0.05427 0.05453 0.06189 0.06355 Eigenvalues --- 0.06540 0.07959 0.08335 0.10746 0.11233 Eigenvalues --- 0.12513 0.13250 0.13948 0.14533 0.15065 Eigenvalues --- 0.15475 0.15588 0.16380 0.16495 0.18156 Eigenvalues --- 0.20932 0.21950 0.24324 0.25982 0.28235 Eigenvalues --- 0.29420 0.31055 0.33041 0.33557 0.34106 Eigenvalues --- 0.34438 0.34498 0.34756 0.34789 0.34832 Eigenvalues --- 0.34846 0.34973 0.35037 0.35199 0.35500 Eigenvalues --- 0.35704 0.43810 0.892141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.95945490D-05 EMin= 1.46501890D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00760328 RMS(Int)= 0.00005300 Iteration 2 RMS(Cart)= 0.00010542 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001821 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27460 -0.00036 0.00000 -0.00015 -0.00015 2.27446 R2 2.60952 0.00000 0.00000 -0.00112 -0.00112 2.60840 R3 2.85698 0.00046 0.00000 0.00098 0.00098 2.85796 R4 2.71646 0.00029 0.00000 -0.00028 -0.00028 2.71619 R5 2.87530 0.00000 0.00000 0.00012 0.00012 2.87542 R6 2.08085 -0.00009 0.00000 -0.00038 -0.00038 2.08047 R7 2.07632 -0.00000 0.00000 0.00004 0.00004 2.07636 R8 2.89536 -0.00000 0.00000 -0.00007 -0.00007 2.89529 R9 2.07042 -0.00001 0.00000 -0.00002 -0.00002 2.07040 R10 2.07246 -0.00001 0.00000 -0.00003 -0.00003 2.07243 R11 2.07223 -0.00001 0.00000 -0.00003 -0.00003 2.07220 R12 2.89938 0.00000 0.00000 -0.00002 -0.00002 2.89936 R13 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07738 R14 2.07683 0.00000 0.00000 0.00002 0.00002 2.07685 R15 2.07369 -0.00001 0.00000 -0.00010 -0.00010 2.07359 R16 2.07472 -0.00001 0.00000 -0.00001 -0.00001 2.07471 R17 2.06166 -0.00003 0.00000 -0.00006 -0.00006 2.06160 R18 2.07154 -0.00010 0.00000 0.00003 0.00003 2.07157 R19 2.07041 -0.00002 0.00000 -0.00045 -0.00045 2.06997 A1 2.12194 -0.00140 0.00000 -0.00441 -0.00451 2.11743 A2 2.17671 0.00047 0.00000 0.00093 0.00084 2.17755 A3 1.97972 0.00106 0.00000 0.00582 0.00572 1.98545 A4 2.03477 0.00101 0.00000 0.00604 0.00604 2.04081 A5 1.88791 -0.00009 0.00000 -0.00059 -0.00059 1.88732 A6 1.92127 0.00019 0.00000 0.00226 0.00226 1.92353 A7 1.90589 0.00002 0.00000 -0.00076 -0.00076 1.90513 A8 1.92943 -0.00009 0.00000 -0.00039 -0.00039 1.92903 A9 1.93472 -0.00005 0.00000 -0.00046 -0.00046 1.93426 A10 1.88472 0.00001 0.00000 -0.00003 -0.00003 1.88469 A11 1.94189 0.00000 0.00000 -0.00008 -0.00008 1.94181 A12 1.94036 -0.00000 0.00000 0.00001 0.00001 1.94037 A13 1.93976 -0.00000 0.00000 -0.00005 -0.00005 1.93971 A14 1.88062 0.00000 0.00000 0.00005 0.00005 1.88067 A15 1.88066 0.00000 0.00000 0.00005 0.00005 1.88072 A16 1.87769 0.00000 0.00000 0.00003 0.00003 1.87772 A17 1.96746 0.00000 0.00000 -0.00002 -0.00002 1.96744 A18 1.90917 0.00000 0.00000 -0.00003 -0.00003 1.90914 A19 1.90942 -0.00000 0.00000 -0.00014 -0.00014 1.90928 A20 1.91143 -0.00000 0.00000 0.00005 0.00005 1.91147 A21 1.91001 0.00000 0.00000 0.00010 0.00010 1.91011 A22 1.85283 0.00000 0.00000 0.00004 0.00004 1.85287 A23 1.96500 0.00003 0.00000 0.00003 0.00003 1.96503 A24 1.89266 0.00000 0.00000 0.00007 0.00007 1.89273 A25 1.89669 -0.00003 0.00000 -0.00023 -0.00023 1.89646 A26 1.92245 -0.00001 0.00000 0.00004 0.00004 1.92248 A27 1.92169 0.00000 0.00000 0.00011 0.00011 1.92181 A28 1.86217 0.00000 0.00000 -0.00002 -0.00002 1.86215 A29 1.92581 -0.00003 0.00000 -0.00146 -0.00146 1.92435 A30 1.90146 -0.00046 0.00000 -0.00080 -0.00080 1.90066 A31 1.93686 0.00067 0.00000 0.00369 0.00369 1.94055 A32 1.91388 0.00013 0.00000 -0.00105 -0.00106 1.91283 A33 1.91850 -0.00029 0.00000 -0.00087 -0.00087 1.91763 A34 1.86626 -0.00003 0.00000 0.00052 0.00052 1.86678 D1 1.75929 -0.00074 0.00000 0.00000 0.00000 1.75929 D2 -1.48287 0.00061 0.00000 0.02444 0.02439 -1.45847 D3 -0.15126 0.00068 0.00000 0.00099 0.00101 -0.15026 D4 1.95074 0.00053 0.00000 -0.00171 -0.00169 1.94905 D5 -2.28220 0.00061 0.00000 0.00060 0.00062 -2.28157 D6 3.09457 -0.00060 0.00000 -0.02400 -0.02401 3.07056 D7 -1.08661 -0.00075 0.00000 -0.02670 -0.02671 -1.11333 D8 0.96364 -0.00067 0.00000 -0.02438 -0.02440 0.93924 D9 -3.13283 -0.00001 0.00000 -0.00364 -0.00364 -3.13648 D10 1.04053 0.00004 0.00000 -0.00415 -0.00415 1.03638 D11 -1.02573 -0.00010 0.00000 -0.00500 -0.00500 -1.03073 D12 3.13373 -0.00006 0.00000 -0.00265 -0.00265 3.13108 D13 1.00201 -0.00007 0.00000 -0.00276 -0.00276 0.99925 D14 -1.01586 -0.00006 0.00000 -0.00264 -0.00264 -1.01851 D15 -1.04471 0.00006 0.00000 -0.00048 -0.00048 -1.04520 D16 3.10675 0.00006 0.00000 -0.00060 -0.00060 3.10616 D17 1.08888 0.00007 0.00000 -0.00048 -0.00048 1.08840 D18 1.04467 -0.00001 0.00000 -0.00108 -0.00108 1.04359 D19 -1.08705 -0.00001 0.00000 -0.00119 -0.00119 -1.08824 D20 -3.10492 -0.00000 0.00000 -0.00107 -0.00107 -3.10600 D21 3.14114 0.00000 0.00000 -0.00004 -0.00004 3.14110 D22 -1.01101 0.00000 0.00000 -0.00001 -0.00001 -1.01103 D23 1.01175 0.00000 0.00000 -0.00006 -0.00006 1.01170 D24 -1.04582 0.00000 0.00000 -0.00003 -0.00003 -1.04585 D25 1.08521 -0.00000 0.00000 -0.00000 -0.00000 1.08521 D26 3.10798 -0.00000 0.00000 -0.00005 -0.00005 3.10793 D27 1.04527 -0.00000 0.00000 -0.00002 -0.00002 1.04525 D28 -3.10689 -0.00000 0.00000 0.00001 0.00001 -3.10688 D29 -1.08412 -0.00000 0.00000 -0.00003 -0.00003 -1.08416 D30 -3.13920 -0.00001 0.00000 0.00029 0.00029 -3.13891 D31 -1.02439 0.00001 0.00000 0.00042 0.00042 -1.02398 D32 1.02457 0.00001 0.00000 0.00048 0.00048 1.02505 D33 1.01423 -0.00001 0.00000 0.00030 0.00030 1.01454 D34 3.12904 0.00000 0.00000 0.00043 0.00043 3.12947 D35 -1.10519 0.00000 0.00000 0.00050 0.00050 -1.10469 D36 -1.01014 -0.00001 0.00000 0.00017 0.00017 -1.00997 D37 1.10466 0.00000 0.00000 0.00030 0.00030 1.10497 D38 -3.12956 0.00000 0.00000 0.00036 0.00036 -3.12920 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.031270 0.001800 NO RMS Displacement 0.007598 0.001200 NO Predicted change in Energy=-4.491523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.368950 -1.680018 0.771673 2 6 0 0.052255 -0.767931 1.434478 3 8 0 1.288677 -0.835305 2.044367 4 6 0 2.372262 -0.147924 1.396828 5 6 0 6.129438 0.112609 2.447844 6 6 0 4.860366 0.325264 1.616207 7 6 0 3.629939 -0.357977 2.227134 8 6 0 -0.724999 0.485366 1.769706 9 1 0 -1.657404 0.514218 1.204051 10 1 0 -0.946046 0.489573 2.843408 11 1 0 -0.135156 1.384562 1.561408 12 1 0 2.143018 0.925222 1.308154 13 1 0 2.501271 -0.552157 0.383302 14 1 0 3.805775 -1.436741 2.324122 15 1 0 3.449877 0.024552 3.240354 16 1 0 4.668490 1.402693 1.512281 17 1 0 5.022883 -0.056093 0.598365 18 1 0 6.992102 0.609393 1.990264 19 1 0 6.010876 0.514470 3.461337 20 1 0 6.367709 -0.953776 2.540051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203590 0.000000 3 O 2.254112 1.380305 0.000000 4 C 3.201933 2.401720 1.437343 0.000000 5 C 6.946374 6.223698 4.949172 3.910100 0.000000 6 C 5.663933 4.934169 3.779841 2.542183 1.532119 7 C 4.456150 3.687301 2.396404 1.521605 2.552971 8 C 2.410753 1.512367 2.423737 3.183256 6.897980 9 H 2.581034 2.149404 3.347646 4.088252 7.895773 10 H 3.054874 2.136119 2.718042 3.675618 7.096552 11 H 3.173325 2.164361 2.681111 2.943254 6.453586 12 H 3.658562 2.693328 2.090781 1.100936 4.225018 13 H 3.108226 2.673801 2.075980 1.098764 4.227037 14 H 4.460674 3.915059 2.603031 2.139132 2.795568 15 H 4.856272 3.928492 2.615439 2.142333 2.795689 16 H 5.952092 5.101694 4.088384 2.773157 2.161936 17 H 5.633740 5.090476 4.079508 2.769796 2.161827 18 H 7.804579 7.096999 5.883803 4.718963 1.095610 19 H 7.263074 6.423229 5.111639 4.235619 1.096685 20 H 7.002654 6.414186 5.104538 4.233196 1.096563 6 7 8 9 10 6 C 0.000000 7 C 1.534275 0.000000 8 C 5.589767 4.459367 0.000000 9 H 6.533521 5.455586 1.090952 0.000000 10 H 5.936955 4.694440 1.096228 1.787213 0.000000 11 H 5.106892 4.201853 1.095379 1.789537 1.761269 12 H 2.799790 2.168423 2.938031 3.824000 3.476940 13 H 2.802722 2.170556 3.661610 4.370968 4.361343 14 H 2.172089 1.097296 4.952756 5.908226 5.153654 15 H 2.172041 1.097892 4.450252 5.520020 4.438237 16 H 1.099304 2.165539 5.476995 6.395414 5.841977 17 H 1.099021 2.164328 5.890956 6.731890 6.400475 18 H 2.182876 3.506573 7.721248 8.685686 7.984760 19 H 2.182654 2.820156 6.945104 7.993613 6.984355 20 H 2.182090 2.819269 7.278123 8.266943 7.460985 11 12 13 14 15 11 H 0.000000 12 H 2.337778 0.000000 13 H 3.477004 1.779422 0.000000 14 H 4.906365 3.061997 2.500201 0.000000 15 H 4.185802 2.500497 3.065157 1.761114 0.000000 16 H 4.803931 2.578304 3.129355 3.076646 2.523990 17 H 5.441351 3.124164 2.578926 2.523050 3.075867 18 H 7.182103 4.906998 4.909082 3.801421 3.801595 19 H 6.491571 4.445811 4.788456 3.156414 2.616786 20 H 6.979456 4.784999 4.445470 2.615987 3.156152 16 17 18 19 20 16 H 0.000000 17 H 1.757525 0.000000 18 H 2.501393 2.501615 0.000000 19 H 2.527797 3.081928 1.770839 0.000000 20 H 3.081656 2.526764 1.770770 1.769701 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4035015 0.6987003 0.6689397 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3023685433 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002133 -0.011683 0.004952 Rot= 0.999999 0.001193 -0.000287 -0.000109 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313956214 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050024 -0.000071798 0.000087220 2 6 0.000060971 0.000122925 -0.000092482 3 8 0.000006791 -0.000146571 -0.000046759 4 6 -0.000054288 0.000078802 0.000064883 5 6 0.000008717 -0.000002116 0.000006518 6 6 -0.000008930 0.000004702 -0.000001078 7 6 0.000001531 0.000001766 -0.000008037 8 6 0.000006823 0.000032499 -0.000013153 9 1 0.000008399 -0.000012384 -0.000000555 10 1 0.000000952 -0.000002259 0.000008195 11 1 -0.000021443 -0.000001321 0.000006266 12 1 0.000021314 -0.000002677 -0.000006492 13 1 0.000011823 0.000002356 -0.000005889 14 1 -0.000000208 -0.000007228 -0.000001163 15 1 0.000009668 -0.000000468 -0.000002820 16 1 -0.000002926 0.000003335 -0.000006948 17 1 -0.000013166 0.000000666 0.000002862 18 1 0.000005882 -0.000001674 0.000006391 19 1 0.000003459 -0.000000239 0.000000463 20 1 0.000004655 0.000001684 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146571 RMS 0.000037262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140660 RMS 0.000021602 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-05 DEPred=-4.49D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 5.5848D-01 1.5548D-01 Trust test= 9.98D-01 RLast= 5.18D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00223 0.00239 0.00255 0.00328 Eigenvalues --- 0.03493 0.03908 0.03965 0.04162 0.04632 Eigenvalues --- 0.05220 0.05427 0.05453 0.06180 0.06357 Eigenvalues --- 0.06525 0.07959 0.08335 0.10742 0.11223 Eigenvalues --- 0.12515 0.13248 0.13954 0.14533 0.15042 Eigenvalues --- 0.15474 0.15492 0.16343 0.16487 0.18158 Eigenvalues --- 0.20932 0.21965 0.24298 0.25959 0.28242 Eigenvalues --- 0.29419 0.31052 0.33032 0.33505 0.34107 Eigenvalues --- 0.34434 0.34501 0.34756 0.34789 0.34831 Eigenvalues --- 0.34846 0.34973 0.35038 0.35188 0.35490 Eigenvalues --- 0.35698 0.43781 0.892351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.76556293D-08 EMin= 1.47028675D-03 Quartic linear search produced a step of 0.00378. Iteration 1 RMS(Cart)= 0.00094708 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27446 0.00002 -0.00000 0.00004 0.00004 2.27450 R2 2.60840 0.00000 -0.00000 -0.00005 -0.00005 2.60835 R3 2.85796 0.00002 0.00000 0.00004 0.00004 2.85800 R4 2.71619 0.00000 -0.00000 -0.00005 -0.00005 2.71613 R5 2.87542 0.00001 0.00000 0.00004 0.00004 2.87546 R6 2.08047 -0.00001 -0.00000 -0.00001 -0.00001 2.08045 R7 2.07636 0.00001 0.00000 0.00002 0.00002 2.07638 R8 2.89529 0.00003 -0.00000 0.00011 0.00011 2.89539 R9 2.07040 0.00000 -0.00000 0.00000 0.00000 2.07041 R10 2.07243 0.00000 -0.00000 -0.00000 -0.00000 2.07243 R11 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 R12 2.89936 -0.00000 -0.00000 -0.00001 -0.00001 2.89935 R13 2.07738 0.00000 -0.00000 0.00001 0.00001 2.07739 R14 2.07685 -0.00000 0.00000 -0.00002 -0.00002 2.07683 R15 2.07359 0.00001 -0.00000 0.00002 0.00002 2.07360 R16 2.07471 -0.00000 -0.00000 -0.00002 -0.00002 2.07470 R17 2.06160 -0.00001 -0.00000 -0.00002 -0.00002 2.06158 R18 2.07157 0.00001 0.00000 0.00001 0.00001 2.07158 R19 2.06997 -0.00001 -0.00000 -0.00003 -0.00003 2.06994 A1 2.11743 -0.00003 -0.00002 -0.00010 -0.00012 2.11731 A2 2.17755 -0.00001 0.00000 -0.00006 -0.00006 2.17749 A3 1.98545 0.00003 0.00002 0.00015 0.00017 1.98562 A4 2.04081 0.00005 0.00002 0.00028 0.00031 2.04111 A5 1.88732 -0.00001 -0.00000 -0.00002 -0.00003 1.88729 A6 1.92353 0.00002 0.00001 0.00017 0.00018 1.92371 A7 1.90513 0.00001 -0.00000 0.00010 0.00010 1.90522 A8 1.92903 -0.00001 -0.00000 -0.00006 -0.00006 1.92897 A9 1.93426 -0.00001 -0.00000 -0.00014 -0.00014 1.93412 A10 1.88469 -0.00000 -0.00000 -0.00004 -0.00004 1.88465 A11 1.94181 0.00001 -0.00000 0.00008 0.00008 1.94189 A12 1.94037 0.00000 0.00000 -0.00001 -0.00001 1.94036 A13 1.93971 0.00001 -0.00000 0.00003 0.00003 1.93974 A14 1.88067 -0.00001 0.00000 -0.00004 -0.00004 1.88063 A15 1.88072 -0.00001 0.00000 -0.00003 -0.00003 1.88068 A16 1.87772 -0.00000 0.00000 -0.00003 -0.00003 1.87770 A17 1.96744 -0.00000 -0.00000 -0.00001 -0.00001 1.96743 A18 1.90914 0.00000 -0.00000 0.00004 0.00004 1.90918 A19 1.90928 0.00001 -0.00000 0.00008 0.00008 1.90936 A20 1.91147 0.00000 0.00000 0.00001 0.00001 1.91148 A21 1.91011 -0.00001 0.00000 -0.00009 -0.00009 1.91002 A22 1.85287 -0.00000 0.00000 -0.00003 -0.00003 1.85284 A23 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A24 1.89273 -0.00000 0.00000 0.00001 0.00001 1.89273 A25 1.89646 0.00001 -0.00000 0.00004 0.00004 1.89650 A26 1.92248 0.00000 0.00000 0.00003 0.00003 1.92251 A27 1.92181 -0.00001 0.00000 -0.00009 -0.00009 1.92172 A28 1.86215 0.00000 -0.00000 0.00001 0.00001 1.86215 A29 1.92435 -0.00002 -0.00001 -0.00019 -0.00020 1.92415 A30 1.90066 -0.00001 -0.00000 -0.00000 -0.00001 1.90065 A31 1.94055 0.00003 0.00001 0.00019 0.00020 1.94075 A32 1.91283 0.00001 -0.00000 0.00003 0.00003 1.91286 A33 1.91763 -0.00000 -0.00000 -0.00004 -0.00004 1.91758 A34 1.86678 -0.00001 0.00000 0.00002 0.00002 1.86680 D1 1.75929 0.00014 0.00000 0.00000 -0.00000 1.75929 D2 -1.45847 0.00008 0.00009 -0.00016 -0.00007 -1.45855 D3 -0.15026 -0.00003 0.00000 0.00073 0.00073 -0.14952 D4 1.94905 -0.00004 -0.00001 0.00065 0.00065 1.94969 D5 -2.28157 -0.00003 0.00000 0.00078 0.00079 -2.28079 D6 3.07056 0.00004 -0.00009 0.00090 0.00081 3.07137 D7 -1.11333 0.00003 -0.00010 0.00083 0.00072 -1.11260 D8 0.93924 0.00003 -0.00009 0.00096 0.00086 0.94010 D9 -3.13648 0.00001 -0.00001 0.00133 0.00132 -3.13516 D10 1.03638 0.00001 -0.00002 0.00132 0.00131 1.03769 D11 -1.03073 -0.00001 -0.00002 0.00121 0.00119 -1.02954 D12 3.13108 0.00000 -0.00001 0.00049 0.00048 3.13156 D13 0.99925 -0.00000 -0.00001 0.00044 0.00043 0.99968 D14 -1.01851 -0.00000 -0.00001 0.00041 0.00040 -1.01811 D15 -1.04520 0.00001 -0.00000 0.00065 0.00064 -1.04455 D16 3.10616 0.00001 -0.00000 0.00060 0.00060 3.10675 D17 1.08840 0.00001 -0.00000 0.00057 0.00057 1.08896 D18 1.04359 -0.00000 -0.00000 0.00047 0.00046 1.04406 D19 -1.08824 -0.00000 -0.00000 0.00042 0.00042 -1.08782 D20 -3.10600 -0.00001 -0.00000 0.00039 0.00038 -3.10561 D21 3.14110 -0.00000 -0.00000 0.00002 0.00002 3.14113 D22 -1.01103 0.00000 -0.00000 0.00006 0.00006 -1.01097 D23 1.01170 0.00000 -0.00000 0.00009 0.00009 1.01178 D24 -1.04585 -0.00000 -0.00000 0.00002 0.00002 -1.04583 D25 1.08521 -0.00000 -0.00000 0.00005 0.00005 1.08526 D26 3.10793 0.00000 -0.00000 0.00008 0.00008 3.10801 D27 1.04525 -0.00000 -0.00000 -0.00001 -0.00001 1.04525 D28 -3.10688 -0.00000 0.00000 0.00003 0.00003 -3.10685 D29 -1.08416 0.00000 -0.00000 0.00006 0.00006 -1.08410 D30 -3.13891 -0.00000 0.00000 -0.00029 -0.00029 -3.13920 D31 -1.02398 -0.00000 0.00000 -0.00026 -0.00026 -1.02423 D32 1.02505 -0.00000 0.00000 -0.00029 -0.00029 1.02476 D33 1.01454 -0.00000 0.00000 -0.00034 -0.00034 1.01419 D34 3.12947 -0.00000 0.00000 -0.00031 -0.00031 3.12916 D35 -1.10469 -0.00001 0.00000 -0.00034 -0.00034 -1.10503 D36 -1.00997 0.00000 0.00000 -0.00026 -0.00026 -1.01023 D37 1.10497 0.00000 0.00000 -0.00023 -0.00022 1.10474 D38 -3.12920 0.00000 0.00000 -0.00025 -0.00025 -3.12945 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003681 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-4.456993D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.368491 -1.680719 0.772849 2 6 0 0.052269 -0.767891 1.434958 3 8 0 1.288668 -0.834372 2.044929 4 6 0 2.372292 -0.147261 1.397233 5 6 0 6.129751 0.112243 2.447755 6 6 0 4.860550 0.325361 1.616327 7 6 0 3.630164 -0.358099 2.227083 8 6 0 -0.725675 0.485286 1.769131 9 1 0 -1.658355 0.512637 1.203874 10 1 0 -0.946205 0.490567 2.842942 11 1 0 -0.136763 1.384753 1.559460 12 1 0 2.143629 0.926027 1.308851 13 1 0 2.500957 -0.551279 0.383566 14 1 0 3.805831 -1.436967 2.323322 15 1 0 3.450491 0.023815 3.240596 16 1 0 4.668707 1.402845 1.512870 17 1 0 5.022827 -0.055565 0.598295 18 1 0 6.992436 0.609183 1.990383 19 1 0 6.011309 0.513627 3.461449 20 1 0 6.367993 -0.954189 2.539461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203612 0.000000 3 O 2.254033 1.380278 0.000000 4 C 3.202068 2.401898 1.437315 0.000000 5 C 6.946018 6.223840 4.949185 3.910171 0.000000 6 C 5.663805 4.934335 3.779818 2.542204 1.532176 7 C 4.455711 3.687374 2.396376 1.521626 2.553008 8 C 2.410754 1.512389 2.423868 3.183681 6.899026 9 H 2.580764 2.149275 3.347649 4.088884 7.896971 10 H 3.055081 2.136138 2.717893 3.675503 7.097074 11 H 3.173260 2.164512 2.681800 2.944273 6.455815 12 H 3.659668 2.694262 2.090879 1.100929 4.224750 13 H 3.108200 2.673653 2.076033 1.098774 4.227207 14 H 4.459636 3.914854 2.603216 2.139163 2.795735 15 H 4.855907 3.928745 2.615260 2.142374 2.795505 16 H 5.952257 5.101928 4.088140 2.773035 2.162016 17 H 5.633641 5.090567 4.079613 2.769846 2.161930 18 H 7.804441 7.097236 5.883859 4.719085 1.095612 19 H 7.262615 6.423326 5.111455 4.235589 1.096684 20 H 7.002070 6.414282 5.104749 4.233373 1.096561 6 7 8 9 10 6 C 0.000000 7 C 1.534272 0.000000 8 C 5.590602 4.460308 0.000000 9 H 6.534624 5.456516 1.090943 0.000000 10 H 5.937195 4.694962 1.096235 1.787230 0.000000 11 H 5.108687 4.203926 1.095363 1.789489 1.761276 12 H 2.799464 2.168390 2.939221 3.825833 3.477088 13 H 2.802834 2.170480 3.661340 4.370892 4.360837 14 H 2.172113 1.097304 4.953456 5.908591 5.154342 15 H 2.171968 1.097884 4.451800 5.521548 4.439248 16 H 1.099308 2.165547 5.477859 6.396848 5.841967 17 H 1.099013 2.164253 5.891406 6.732591 6.400473 18 H 2.182982 3.506642 7.722276 8.687008 7.985171 19 H 2.182698 2.820181 6.946344 7.995024 6.984990 20 H 2.182158 2.819328 7.279122 8.267868 7.461696 11 12 13 14 15 11 H 0.000000 12 H 2.339535 0.000000 13 H 3.476854 1.779401 0.000000 14 H 4.908120 3.061994 2.499959 0.000000 15 H 4.188886 2.500702 3.065121 1.761119 0.000000 16 H 4.805730 2.577789 3.129388 3.076673 2.524047 17 H 5.442401 3.123811 2.579084 2.522909 3.075760 18 H 7.184197 4.906710 4.909370 3.801583 3.801456 19 H 6.494245 4.445526 4.788524 3.156625 2.616578 20 H 6.981612 4.784858 4.445693 2.616192 3.155931 16 17 18 19 20 16 H 0.000000 17 H 1.757501 0.000000 18 H 2.501527 2.501831 0.000000 19 H 2.527895 3.082001 1.770813 0.000000 20 H 3.081732 2.526880 1.770749 1.769681 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4040021 0.6986442 0.6688795 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2946603135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000066 -0.000895 0.000284 Rot= 1.000000 0.000162 -0.000008 0.000010 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313956258 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050734 -0.000043595 0.000098641 2 6 0.000062847 0.000101655 -0.000120967 3 8 0.000010940 -0.000134857 -0.000027119 4 6 -0.000022829 0.000076037 0.000049745 5 6 -0.000007314 0.000000806 -0.000005330 6 6 0.000005387 -0.000003485 0.000002912 7 6 0.000001267 0.000002757 0.000001797 8 6 -0.000000099 0.000003583 -0.000003603 9 1 0.000000526 -0.000003685 -0.000000357 10 1 0.000001498 0.000000653 0.000002385 11 1 0.000001570 -0.000002074 0.000001323 12 1 -0.000002116 0.000000141 0.000002268 13 1 -0.000000931 0.000000001 -0.000001789 14 1 -0.000000153 0.000000066 -0.000000055 15 1 -0.000000984 -0.000000262 0.000001999 16 1 0.000000316 0.000001002 0.000000048 17 1 0.000001535 0.000000639 -0.000001702 18 1 -0.000000144 0.000000169 -0.000000424 19 1 -0.000000901 0.000000999 0.000000318 20 1 0.000000317 -0.000000550 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134857 RMS 0.000034441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145877 RMS 0.000019550 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.34D-08 DEPred=-4.46D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 3.42D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00139 0.00221 0.00236 0.00252 0.00318 Eigenvalues --- 0.03495 0.03936 0.03998 0.04160 0.04633 Eigenvalues --- 0.05234 0.05426 0.05454 0.06210 0.06422 Eigenvalues --- 0.06549 0.07986 0.08342 0.10760 0.11249 Eigenvalues --- 0.12519 0.13247 0.13886 0.14537 0.14995 Eigenvalues --- 0.15358 0.15989 0.16432 0.16758 0.18150 Eigenvalues --- 0.20946 0.21956 0.24525 0.25992 0.28750 Eigenvalues --- 0.29456 0.31158 0.33133 0.33676 0.34120 Eigenvalues --- 0.34438 0.34466 0.34756 0.34795 0.34835 Eigenvalues --- 0.34850 0.34973 0.35042 0.35191 0.35578 Eigenvalues --- 0.35852 0.44126 0.894101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.42050479D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25439 -0.25439 Iteration 1 RMS(Cart)= 0.00030445 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27450 -0.00000 0.00001 -0.00001 -0.00000 2.27449 R2 2.60835 -0.00000 -0.00001 0.00002 0.00001 2.60836 R3 2.85800 -0.00000 0.00001 -0.00002 -0.00001 2.85800 R4 2.71613 -0.00001 -0.00001 0.00000 -0.00001 2.71612 R5 2.87546 -0.00000 0.00001 -0.00001 0.00000 2.87546 R6 2.08045 0.00000 -0.00000 0.00000 0.00000 2.08046 R7 2.07638 0.00000 0.00001 0.00000 0.00001 2.07639 R8 2.89539 -0.00001 0.00003 -0.00006 -0.00003 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 0.00000 2.07041 R10 2.07243 0.00000 -0.00000 0.00000 0.00000 2.07243 R11 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 R12 2.89935 -0.00000 -0.00000 0.00000 -0.00000 2.89935 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07683 0.00000 -0.00000 0.00001 0.00000 2.07684 R15 2.07360 -0.00000 0.00000 -0.00000 0.00000 2.07361 R16 2.07470 0.00000 -0.00000 0.00001 0.00000 2.07470 R17 2.06158 -0.00000 -0.00000 0.00000 -0.00000 2.06158 R18 2.07158 0.00000 0.00000 -0.00000 0.00000 2.07159 R19 2.06994 -0.00000 -0.00001 0.00001 0.00000 2.06994 A1 2.11731 0.00001 -0.00003 0.00003 0.00000 2.11732 A2 2.17749 -0.00001 -0.00002 0.00002 0.00000 2.17749 A3 1.98562 -0.00001 0.00004 -0.00004 -0.00000 1.98562 A4 2.04111 -0.00001 0.00008 -0.00011 -0.00003 2.04108 A5 1.88729 0.00000 -0.00001 0.00001 0.00001 1.88730 A6 1.92371 -0.00000 0.00005 -0.00007 -0.00002 1.92369 A7 1.90522 -0.00000 0.00002 -0.00002 0.00001 1.90523 A8 1.92897 0.00000 -0.00002 0.00001 -0.00000 1.92896 A9 1.93412 0.00000 -0.00004 0.00004 0.00000 1.93412 A10 1.88465 0.00000 -0.00001 0.00002 0.00001 1.88466 A11 1.94189 -0.00000 0.00002 -0.00001 0.00000 1.94189 A12 1.94036 -0.00000 -0.00000 -0.00001 -0.00001 1.94035 A13 1.93974 0.00000 0.00001 0.00000 0.00001 1.93975 A14 1.88063 0.00000 -0.00001 0.00001 -0.00000 1.88063 A15 1.88068 0.00000 -0.00001 0.00001 -0.00000 1.88068 A16 1.87770 0.00000 -0.00001 0.00001 0.00000 1.87770 A17 1.96743 -0.00000 -0.00000 -0.00001 -0.00001 1.96742 A18 1.90918 0.00000 0.00001 -0.00001 -0.00000 1.90918 A19 1.90936 0.00000 0.00002 -0.00002 0.00000 1.90937 A20 1.91148 0.00000 0.00000 -0.00000 0.00000 1.91148 A21 1.91002 0.00000 -0.00002 0.00004 0.00002 1.91003 A22 1.85284 -0.00000 -0.00001 0.00000 -0.00000 1.85283 A23 1.96504 -0.00000 0.00000 0.00000 0.00000 1.96504 A24 1.89273 -0.00000 0.00000 -0.00001 -0.00001 1.89272 A25 1.89650 -0.00000 0.00001 -0.00001 0.00000 1.89650 A26 1.92251 -0.00000 0.00001 -0.00001 -0.00001 1.92251 A27 1.92172 0.00000 -0.00002 0.00004 0.00002 1.92173 A28 1.86215 -0.00000 0.00000 -0.00001 -0.00000 1.86215 A29 1.92415 -0.00000 -0.00005 0.00002 -0.00003 1.92413 A30 1.90065 0.00000 -0.00000 0.00003 0.00002 1.90068 A31 1.94075 -0.00000 0.00005 -0.00009 -0.00003 1.94072 A32 1.91286 0.00000 0.00001 0.00003 0.00004 1.91290 A33 1.91758 0.00000 -0.00001 0.00002 0.00001 1.91759 A34 1.86680 -0.00000 0.00001 -0.00002 -0.00001 1.86679 D1 1.75929 0.00015 -0.00000 0.00000 -0.00000 1.75929 D2 -1.45855 0.00009 -0.00002 0.00010 0.00008 -1.45847 D3 -0.14952 -0.00003 0.00019 0.00016 0.00035 -0.14917 D4 1.94969 -0.00003 0.00016 0.00023 0.00040 1.95009 D5 -2.28079 -0.00003 0.00020 0.00018 0.00038 -2.28041 D6 3.07137 0.00003 0.00021 0.00006 0.00027 3.07164 D7 -1.11260 0.00003 0.00018 0.00013 0.00032 -1.11229 D8 0.94010 0.00003 0.00022 0.00008 0.00030 0.94040 D9 -3.13516 0.00000 0.00034 0.00007 0.00041 -3.13475 D10 1.03769 0.00000 0.00033 0.00009 0.00042 1.03811 D11 -1.02954 0.00000 0.00030 0.00012 0.00042 -1.02912 D12 3.13156 0.00000 0.00012 -0.00014 -0.00001 3.13155 D13 0.99968 0.00000 0.00011 -0.00011 -0.00000 0.99968 D14 -1.01811 0.00000 0.00010 -0.00009 0.00001 -1.01810 D15 -1.04455 -0.00000 0.00016 -0.00020 -0.00004 -1.04459 D16 3.10675 -0.00000 0.00015 -0.00018 -0.00003 3.10673 D17 1.08896 -0.00000 0.00014 -0.00016 -0.00002 1.08894 D18 1.04406 -0.00000 0.00012 -0.00015 -0.00003 1.04403 D19 -1.08782 0.00000 0.00011 -0.00012 -0.00002 -1.08784 D20 -3.10561 0.00000 0.00010 -0.00010 -0.00001 -3.10562 D21 3.14113 0.00000 0.00001 -0.00001 -0.00000 3.14113 D22 -1.01097 0.00000 0.00001 -0.00002 -0.00001 -1.01098 D23 1.01178 -0.00000 0.00002 -0.00004 -0.00001 1.01177 D24 -1.04583 0.00000 0.00000 -0.00001 -0.00001 -1.04583 D25 1.08526 -0.00000 0.00001 -0.00003 -0.00001 1.08524 D26 3.10801 -0.00000 0.00002 -0.00004 -0.00002 3.10799 D27 1.04525 0.00000 -0.00000 -0.00000 -0.00001 1.04524 D28 -3.10685 -0.00000 0.00001 -0.00002 -0.00002 -3.10687 D29 -1.08410 -0.00000 0.00001 -0.00004 -0.00002 -1.08412 D30 -3.13920 0.00000 -0.00007 0.00008 0.00001 -3.13919 D31 -1.02423 -0.00000 -0.00007 0.00006 -0.00001 -1.02424 D32 1.02476 -0.00000 -0.00007 0.00007 -0.00001 1.02476 D33 1.01419 0.00000 -0.00009 0.00011 0.00002 1.01422 D34 3.12916 0.00000 -0.00008 0.00008 0.00001 3.12917 D35 -1.10503 0.00000 -0.00009 0.00009 0.00001 -1.10502 D36 -1.01023 -0.00000 -0.00007 0.00008 0.00002 -1.01021 D37 1.10474 -0.00000 -0.00006 0.00006 0.00000 1.10474 D38 -3.12945 -0.00000 -0.00006 0.00006 0.00000 -3.12945 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.890152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3803 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1009 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.313 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.7609 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.7675 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.9471 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.134 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.2206 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1613 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5217 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.8166 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9826 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.262 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1745 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1388 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7521 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7552 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.584 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7257 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.388 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3984 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5199 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.436 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1599 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5883 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4457 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6613 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1519 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1063 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6935 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2458 -DE/DX = 0.0 ! ! A30 A(2,8,10) 108.8994 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1968 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.5987 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8694 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9599 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 100.8 -DE/DX = 0.0001 ! ! D2 D(8,2,3,4) -83.5686 -DE/DX = 0.0001 ! ! D3 D(1,2,8,9) -8.567 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 111.7091 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -130.6796 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) 175.9764 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -63.7474 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 53.8638 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.6313 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.4551 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.9883 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.4253 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2777 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.3333 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8485 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0039 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3929 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.82 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3275 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9385 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9733 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9245 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9708 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9216 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1807 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0759 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8883 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0094 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1142 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.863 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6843 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7146 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.1091 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2878 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3133 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8818 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.297 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01455774 RMS(Int)= 0.00406899 Iteration 2 RMS(Cart)= 0.00015327 RMS(Int)= 0.00406713 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00406713 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406713 Iteration 1 RMS(Cart)= 0.00555023 RMS(Int)= 0.00154941 Iteration 2 RMS(Cart)= 0.00211463 RMS(Int)= 0.00172229 Iteration 3 RMS(Cart)= 0.00080511 RMS(Int)= 0.00186530 Iteration 4 RMS(Cart)= 0.00030646 RMS(Int)= 0.00192816 Iteration 5 RMS(Cart)= 0.00011664 RMS(Int)= 0.00195316 Iteration 6 RMS(Cart)= 0.00004439 RMS(Int)= 0.00196282 Iteration 7 RMS(Cart)= 0.00001690 RMS(Int)= 0.00196651 Iteration 8 RMS(Cart)= 0.00000643 RMS(Int)= 0.00196792 Iteration 9 RMS(Cart)= 0.00000245 RMS(Int)= 0.00196846 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00196867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.396822 -1.707386 0.817037 2 6 0 0.050632 -0.779090 1.439047 3 8 0 1.289205 -0.849020 2.044213 4 6 0 2.367572 -0.146994 1.403777 5 6 0 6.127260 0.113255 2.446031 6 6 0 4.854391 0.333497 1.622125 7 6 0 3.629121 -0.364961 2.226175 8 6 0 -0.709462 0.490201 1.752947 9 1 0 -1.650699 0.512616 1.201819 10 1 0 -0.912800 0.525319 2.829623 11 1 0 -0.115058 1.377896 1.510916 12 1 0 2.133765 0.926492 1.332861 13 1 0 2.494713 -0.534614 0.383523 14 1 0 3.809964 -1.444393 2.305054 15 1 0 3.451076 0.000333 3.246094 16 1 0 4.657365 1.411587 1.536063 17 1 0 5.015021 -0.030818 0.597759 18 1 0 6.986194 0.621156 1.993655 19 1 0 6.010350 0.498315 3.466227 20 1 0 6.370597 -0.953389 2.520387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203679 0.000000 3 O 2.255092 1.380283 0.000000 4 C 3.228151 2.401875 1.437315 0.000000 5 C 6.966491 6.223802 4.949162 3.910150 0.000000 6 C 5.691099 4.934316 3.779822 2.542207 1.532162 7 C 4.471688 3.687365 2.396378 1.521629 2.552984 8 C 2.408954 1.512407 2.423432 3.161657 6.882094 9 H 2.578502 2.149258 3.347644 4.077055 7.886964 10 H 3.049871 2.136209 2.711920 3.639490 7.062534 11 H 3.174874 2.164534 2.686172 2.915514 6.437413 12 H 3.688802 2.694389 2.090872 1.100939 4.224749 13 H 3.150286 2.673468 2.076052 1.098786 4.227183 14 H 4.469945 3.914738 2.603215 2.139168 2.795711 15 H 4.860344 3.928860 2.615264 2.142387 2.795498 16 H 5.982458 5.102007 4.088161 2.773054 2.162012 17 H 5.669833 5.090466 4.079631 2.769864 2.161930 18 H 7.830419 7.097204 5.883847 4.719076 1.095617 19 H 7.275656 6.423353 5.111422 4.235558 1.096694 20 H 7.019107 6.414175 5.104721 4.233355 1.096572 6 7 8 9 10 6 C 0.000000 7 C 1.534277 0.000000 8 C 5.567597 4.447308 0.000000 9 H 6.521115 5.449399 1.090950 0.000000 10 H 5.895366 4.667526 1.096271 1.787289 0.000000 11 H 5.079228 4.191422 1.095399 1.789538 1.761326 12 H 2.799486 2.168398 2.907020 3.809283 3.418011 13 H 2.802826 2.170491 3.632121 4.353245 4.326432 14 H 2.172121 1.097314 4.946987 5.904731 5.143874 15 H 2.171996 1.097895 4.447419 5.519928 4.415028 16 H 1.099319 2.165563 5.449663 6.380560 5.786667 17 H 1.099024 2.164281 5.863073 6.715061 6.358426 18 H 2.182972 3.506627 7.700534 8.673795 7.943686 19 H 2.182685 2.820146 6.934786 7.988706 6.952410 20 H 2.182161 2.819308 7.266371 8.260084 7.438419 11 12 13 14 15 11 H 0.000000 12 H 2.300581 0.000000 13 H 3.426312 1.779426 0.000000 14 H 4.899160 3.062009 2.499973 0.000000 15 H 4.198313 2.500708 3.065145 1.761133 0.000000 16 H 4.772608 2.577822 3.129395 3.076695 2.524080 17 H 5.397781 3.123853 2.579082 2.522937 3.075805 18 H 7.157756 4.906725 4.909352 3.801565 3.801459 19 H 6.489801 4.445503 4.788498 3.156601 2.616549 20 H 6.965460 4.784863 4.445676 2.616160 3.155921 16 17 18 19 20 16 H 0.000000 17 H 1.757516 0.000000 18 H 2.501523 2.501823 0.000000 19 H 2.527878 3.082007 1.770828 0.000000 20 H 3.081747 2.526899 1.770762 1.769699 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4170607 0.6986089 0.6682044 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3013243374 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008540 -0.039215 0.007164 Rot= 0.999989 0.004657 -0.000438 0.000044 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313968300 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001008484 0.000110618 -0.000247004 2 6 -0.001795788 -0.000556514 0.002767253 3 8 0.000297839 -0.001054423 -0.001855752 4 6 0.000013894 0.000687676 0.000455772 5 6 0.000004894 -0.000004766 0.000001029 6 6 0.000004161 0.000005784 0.000013689 7 6 0.000029636 -0.000030764 -0.000042645 8 6 0.000373958 0.000891816 -0.000982527 9 1 0.000082165 0.000073978 -0.000065554 10 1 0.000086900 -0.000238257 -0.000071738 11 1 -0.000370303 0.000209202 0.000053403 12 1 0.000214135 -0.000085742 -0.000052405 13 1 0.000065729 -0.000020723 0.000032103 14 1 0.000003235 0.000013631 0.000012114 15 1 -0.000014713 0.000002250 -0.000010261 16 1 -0.000000482 -0.000006585 0.000000325 17 1 0.000003199 -0.000001491 -0.000000660 18 1 -0.000004427 -0.000001891 0.000002264 19 1 -0.000000090 -0.000001890 -0.000008854 20 1 -0.000002423 0.000008091 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767253 RMS 0.000575102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431605 RMS 0.000308258 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00139 0.00221 0.00236 0.00252 0.00318 Eigenvalues --- 0.03495 0.03935 0.03997 0.04160 0.04633 Eigenvalues --- 0.05234 0.05426 0.05454 0.06211 0.06422 Eigenvalues --- 0.06549 0.07985 0.08342 0.10760 0.11248 Eigenvalues --- 0.12519 0.13247 0.13885 0.14537 0.14995 Eigenvalues --- 0.15358 0.15990 0.16432 0.16759 0.18151 Eigenvalues --- 0.20946 0.21939 0.24521 0.25989 0.28751 Eigenvalues --- 0.29456 0.31158 0.33133 0.33662 0.34119 Eigenvalues --- 0.34438 0.34465 0.34756 0.34795 0.34835 Eigenvalues --- 0.34850 0.34973 0.35042 0.35189 0.35578 Eigenvalues --- 0.35847 0.44132 0.894101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.99208257D-05 EMin= 1.39314479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01228928 RMS(Int)= 0.00007318 Iteration 2 RMS(Cart)= 0.00014129 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001873 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27462 -0.00033 0.00000 -0.00003 -0.00003 2.27460 R2 2.60836 -0.00006 0.00000 -0.00144 -0.00144 2.60692 R3 2.85804 0.00048 0.00000 0.00103 0.00103 2.85907 R4 2.71613 0.00033 0.00000 -0.00041 -0.00041 2.71572 R5 2.87546 0.00000 0.00000 0.00019 0.00019 2.87565 R6 2.08047 -0.00013 0.00000 -0.00048 -0.00048 2.07999 R7 2.07641 -0.00001 0.00000 0.00008 0.00008 2.07648 R8 2.89537 -0.00000 0.00000 -0.00012 -0.00012 2.89525 R9 2.07042 -0.00001 0.00000 -0.00001 -0.00001 2.07040 R10 2.07245 -0.00001 0.00000 -0.00001 -0.00001 2.07244 R11 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R12 2.89936 -0.00000 0.00000 -0.00005 -0.00005 2.89931 R13 2.07741 -0.00001 0.00000 0.00001 0.00001 2.07742 R14 2.07685 0.00000 0.00000 0.00003 0.00003 2.07688 R15 2.07362 -0.00001 0.00000 -0.00007 -0.00007 2.07355 R16 2.07472 -0.00001 0.00000 0.00001 0.00001 2.07473 R17 2.06160 -0.00004 0.00000 -0.00013 -0.00013 2.06147 R18 2.07165 -0.00009 0.00000 0.00002 0.00002 2.07167 R19 2.07000 -0.00004 0.00000 -0.00047 -0.00047 2.06954 A1 2.11890 -0.00143 0.00000 -0.00479 -0.00489 2.11401 A2 2.17447 0.00039 0.00000 0.00068 0.00059 2.17506 A3 1.98504 0.00113 0.00000 0.00647 0.00637 1.99141 A4 2.04107 0.00113 0.00000 0.00704 0.00704 2.04812 A5 1.88729 -0.00011 0.00000 -0.00068 -0.00068 1.88661 A6 1.92369 0.00020 0.00000 0.00230 0.00230 1.92599 A7 1.90524 0.00003 0.00000 -0.00043 -0.00043 1.90480 A8 1.92897 -0.00009 0.00000 -0.00059 -0.00059 1.92838 A9 1.93412 -0.00004 0.00000 -0.00071 -0.00071 1.93340 A10 1.88466 0.00002 0.00000 0.00014 0.00014 1.88480 A11 1.94189 0.00000 0.00000 0.00007 0.00007 1.94196 A12 1.94035 -0.00000 0.00000 -0.00012 -0.00012 1.94023 A13 1.93975 -0.00000 0.00000 0.00008 0.00008 1.93982 A14 1.88063 0.00000 0.00000 -0.00002 -0.00002 1.88062 A15 1.88068 0.00000 0.00000 -0.00002 -0.00002 1.88067 A16 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A17 1.96741 0.00000 0.00000 -0.00016 -0.00016 1.96726 A18 1.90918 0.00000 0.00000 0.00001 0.00001 1.90919 A19 1.90937 -0.00000 0.00000 0.00002 0.00002 1.90938 A20 1.91149 -0.00000 0.00000 0.00005 0.00005 1.91154 A21 1.91004 0.00000 0.00000 0.00011 0.00011 1.91015 A22 1.85283 0.00000 0.00000 -0.00003 -0.00003 1.85281 A23 1.96503 0.00002 0.00000 0.00003 0.00003 1.96506 A24 1.89273 0.00000 0.00000 0.00007 0.00007 1.89280 A25 1.89650 -0.00002 0.00000 -0.00017 -0.00017 1.89633 A26 1.92251 -0.00001 0.00000 0.00001 0.00001 1.92252 A27 1.92174 0.00000 0.00000 0.00010 0.00010 1.92184 A28 1.86215 0.00000 0.00000 -0.00005 -0.00005 1.86210 A29 1.92410 -0.00005 0.00000 -0.00221 -0.00221 1.92188 A30 1.90069 -0.00045 0.00000 -0.00024 -0.00024 1.90045 A31 1.94072 0.00069 0.00000 0.00359 0.00359 1.94431 A32 1.91290 0.00013 0.00000 -0.00041 -0.00041 1.91249 A33 1.91760 -0.00029 0.00000 -0.00124 -0.00124 1.91637 A34 1.86679 -0.00003 0.00000 0.00057 0.00057 1.86736 D1 1.82212 0.00008 0.00000 0.00000 0.00000 1.82213 D2 -1.41979 0.00109 0.00000 0.02479 0.02474 -1.39505 D3 -0.16157 0.00051 0.00000 0.01063 0.01065 -0.15093 D4 1.93768 0.00035 0.00000 0.00862 0.00864 1.94632 D5 -2.29281 0.00045 0.00000 0.01129 0.01131 -2.28150 D6 3.08404 -0.00042 0.00000 -0.01472 -0.01474 3.06930 D7 -1.09989 -0.00058 0.00000 -0.01673 -0.01675 -1.11664 D8 0.95281 -0.00048 0.00000 -0.01406 -0.01408 0.93873 D9 -3.13475 0.00001 0.00000 0.00685 0.00685 -3.12790 D10 1.03811 0.00007 0.00000 0.00661 0.00661 1.04472 D11 -1.02913 -0.00009 0.00000 0.00533 0.00533 -1.02379 D12 3.13155 -0.00006 0.00000 -0.00133 -0.00133 3.13022 D13 0.99968 -0.00006 0.00000 -0.00141 -0.00141 0.99827 D14 -1.01810 -0.00006 0.00000 -0.00130 -0.00130 -1.01940 D15 -1.04460 0.00006 0.00000 0.00071 0.00071 -1.04389 D16 3.10673 0.00006 0.00000 0.00062 0.00062 3.10735 D17 1.08894 0.00007 0.00000 0.00074 0.00074 1.08968 D18 1.04403 -0.00001 0.00000 0.00005 0.00005 1.04407 D19 -1.08784 -0.00001 0.00000 -0.00004 -0.00004 -1.08788 D20 -3.10562 -0.00000 0.00000 0.00007 0.00007 -3.10555 D21 3.14113 0.00000 0.00000 -0.00002 -0.00002 3.14111 D22 -1.01098 0.00000 0.00000 -0.00004 -0.00004 -1.01103 D23 1.01177 0.00000 0.00000 -0.00006 -0.00006 1.01171 D24 -1.04583 0.00000 0.00000 -0.00007 -0.00007 -1.04590 D25 1.08524 -0.00000 0.00000 -0.00010 -0.00010 1.08515 D26 3.10799 -0.00000 0.00000 -0.00011 -0.00011 3.10788 D27 1.04524 0.00000 0.00000 -0.00009 -0.00009 1.04515 D28 -3.10687 -0.00000 0.00000 -0.00012 -0.00012 -3.10699 D29 -1.08412 -0.00000 0.00000 -0.00014 -0.00014 -1.08425 D30 -3.13919 -0.00001 0.00000 0.00001 0.00001 -3.13918 D31 -1.02424 0.00001 0.00000 0.00013 0.00013 -1.02411 D32 1.02476 0.00000 0.00000 0.00014 0.00014 1.02489 D33 1.01422 -0.00001 0.00000 0.00006 0.00006 1.01428 D34 3.12917 0.00001 0.00000 0.00018 0.00018 3.12935 D35 -1.10502 0.00000 0.00000 0.00019 0.00019 -1.10483 D36 -1.01021 -0.00001 0.00000 0.00000 0.00000 -1.01021 D37 1.10474 0.00000 0.00000 0.00012 0.00012 1.10486 D38 -3.12945 0.00000 0.00000 0.00013 0.00013 -3.12932 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.034726 0.001800 NO RMS Displacement 0.012348 0.001200 NO Predicted change in Energy=-4.500902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.391705 -1.718805 0.834718 2 6 0 0.048448 -0.785537 1.454464 3 8 0 1.290840 -0.847857 2.050836 4 6 0 2.366093 -0.140107 1.411950 5 6 0 6.129990 0.108850 2.441491 6 6 0 4.854248 0.336634 1.624222 7 6 0 3.630792 -0.365446 2.227681 8 6 0 -0.712171 0.490022 1.743311 9 1 0 -1.648755 0.503153 1.184149 10 1 0 -0.924942 0.540821 2.817544 11 1 0 -0.117967 1.375117 1.492539 12 1 0 2.133884 0.934021 1.350006 13 1 0 2.489579 -0.520228 0.388388 14 1 0 3.811052 -1.445550 2.297630 15 1 0 3.456915 -0.007861 3.251053 16 1 0 4.657884 1.415539 1.547296 17 1 0 5.010628 -0.019824 0.596423 18 1 0 6.987713 0.619419 1.989840 19 1 0 6.017239 0.486183 3.465028 20 1 0 6.372617 -0.958545 2.506763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203665 0.000000 3 O 2.251323 1.379522 0.000000 4 C 3.229696 2.406214 1.437100 0.000000 5 C 6.960930 6.225696 4.948259 3.910096 0.000000 6 C 5.689303 4.937995 3.779271 2.542293 1.532100 7 C 4.466812 3.688838 2.395698 1.521729 2.552775 8 C 2.409804 1.512953 2.428281 3.159522 6.888245 9 H 2.576698 2.148090 3.349268 4.072430 7.889566 10 H 3.053170 2.136516 2.725061 3.642838 7.078140 11 H 3.174903 2.167387 2.690362 2.910834 6.445223 12 H 3.698866 2.704965 2.092122 1.100685 4.223873 13 H 3.152396 2.676944 2.075584 1.098827 4.226530 14 H 4.458469 3.911999 2.601848 2.139279 2.795412 15 H 4.855706 3.930669 2.614955 2.142354 2.795414 16 H 5.985836 5.108840 4.088214 2.773203 2.161970 17 H 5.668203 5.093700 4.078943 2.770039 2.161898 18 H 7.826712 7.100277 5.883110 4.719132 1.095609 19 H 7.270149 6.425427 5.110621 4.235355 1.096686 20 H 7.009265 6.413453 5.103389 4.233284 1.096568 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.569806 4.452838 0.000000 9 H 6.520003 5.451334 1.090882 0.000000 10 H 5.904638 4.682304 1.096280 1.786982 0.000000 11 H 5.081211 4.197998 1.095152 1.788501 1.761504 12 H 2.798651 2.167870 2.907207 3.810711 3.415361 13 H 2.802349 2.170098 3.620446 4.336630 4.322682 14 H 2.172076 1.097275 4.951086 5.903116 5.161939 15 H 2.172048 1.097902 4.461217 5.531826 4.437302 16 H 1.099324 2.165582 5.452751 6.382634 5.791943 17 H 1.099040 2.164348 5.858816 6.705692 6.362287 18 H 2.182961 3.506486 7.704917 8.674747 7.956217 19 H 2.182540 2.819828 6.946171 7.998135 6.972525 20 H 2.182158 2.819088 7.271550 8.260042 7.456477 11 12 13 14 15 11 H 0.000000 12 H 2.299068 0.000000 13 H 3.407460 1.779346 0.000000 14 H 4.903215 3.061575 2.499543 0.000000 15 H 4.217201 2.500306 3.064818 1.761072 0.000000 16 H 4.776336 2.577083 3.129186 3.076679 2.524120 17 H 5.389932 3.123037 2.578637 2.523050 3.075911 18 H 7.163036 4.905917 4.908834 3.801317 3.801404 19 H 6.505511 4.444583 4.787793 3.156212 2.616319 20 H 6.971536 4.784010 4.444954 2.615822 3.155802 16 17 18 19 20 16 H 0.000000 17 H 1.757514 0.000000 18 H 2.501551 2.501821 0.000000 19 H 2.527696 3.081916 1.770805 0.000000 20 H 3.081747 2.526977 1.770741 1.769691 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4138374 0.6986286 0.6679363 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2760282309 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000863 -0.018236 0.006682 Rot= 0.999997 0.002308 -0.000281 -0.000088 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314013558 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000342691 -0.000293573 0.000652726 2 6 0.000443599 0.000661933 -0.000760480 3 8 -0.000004088 -0.000934133 -0.000202316 4 6 -0.000093349 0.000572641 0.000304358 5 6 0.000030363 0.000003943 0.000021907 6 6 -0.000018318 0.000016859 -0.000008639 7 6 -0.000019394 -0.000030519 -0.000008737 8 6 0.000005443 -0.000028786 0.000011584 9 1 -0.000010424 0.000011786 0.000005837 10 1 -0.000006129 0.000005768 -0.000012328 11 1 0.000010901 0.000007550 -0.000012504 12 1 0.000007131 0.000001940 -0.000001897 13 1 -0.000000462 0.000004848 0.000016151 14 1 -0.000003848 0.000001638 0.000004301 15 1 0.000004480 0.000004358 -0.000011007 16 1 0.000002700 -0.000004715 0.000000427 17 1 -0.000004303 -0.000005721 0.000007198 18 1 -0.000000805 0.000002387 -0.000002930 19 1 0.000006968 -0.000003824 -0.000000588 20 1 -0.000007773 0.000005617 -0.000003061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934133 RMS 0.000230649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970388 RMS 0.000129892 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-05 DEPred=-4.50D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 5.5848D-01 1.3060D-01 Trust test= 1.01D+00 RLast= 4.35D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00221 0.00236 0.00252 0.00318 Eigenvalues --- 0.03494 0.03892 0.04002 0.04161 0.04633 Eigenvalues --- 0.05238 0.05425 0.05454 0.06223 0.06424 Eigenvalues --- 0.06533 0.07985 0.08341 0.10757 0.11243 Eigenvalues --- 0.12521 0.13246 0.13887 0.14537 0.15006 Eigenvalues --- 0.15390 0.15992 0.16445 0.16742 0.18147 Eigenvalues --- 0.20942 0.21970 0.24483 0.26037 0.28755 Eigenvalues --- 0.29456 0.31136 0.33130 0.33710 0.34116 Eigenvalues --- 0.34434 0.34464 0.34757 0.34795 0.34834 Eigenvalues --- 0.34850 0.34972 0.35044 0.35201 0.35577 Eigenvalues --- 0.35795 0.44118 0.894221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.87264548D-08 EMin= 1.39339192D-03 Quartic linear search produced a step of 0.00951. Iteration 1 RMS(Cart)= 0.00116480 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27460 0.00002 -0.00000 0.00003 0.00003 2.27463 R2 2.60692 -0.00002 -0.00001 -0.00009 -0.00010 2.60682 R3 2.85907 -0.00000 0.00001 -0.00001 -0.00000 2.85906 R4 2.71572 0.00007 -0.00000 0.00020 0.00019 2.71592 R5 2.87565 -0.00001 0.00000 -0.00001 -0.00001 2.87564 R6 2.07999 0.00000 -0.00000 0.00000 -0.00000 2.07999 R7 2.07648 -0.00002 0.00000 -0.00005 -0.00005 2.07643 R8 2.89525 0.00003 -0.00000 0.00013 0.00013 2.89538 R9 2.07040 0.00000 -0.00000 0.00000 0.00000 2.07040 R10 2.07244 -0.00000 -0.00000 -0.00001 -0.00001 2.07243 R11 2.07221 -0.00001 -0.00000 -0.00002 -0.00002 2.07219 R12 2.89931 0.00001 -0.00000 0.00001 0.00001 2.89932 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07688 -0.00001 0.00000 -0.00002 -0.00002 2.07687 R15 2.07355 -0.00000 -0.00000 -0.00000 -0.00000 2.07354 R16 2.07473 -0.00001 0.00000 -0.00002 -0.00002 2.07471 R17 2.06147 0.00001 -0.00000 0.00001 0.00001 2.06148 R18 2.07167 -0.00001 0.00000 -0.00005 -0.00005 2.07162 R19 2.06954 0.00001 -0.00000 0.00007 0.00006 2.06960 A1 2.11401 0.00003 -0.00005 0.00006 0.00001 2.11402 A2 2.17506 -0.00004 0.00001 0.00000 0.00001 2.17506 A3 1.99141 -0.00002 0.00006 -0.00004 0.00002 1.99142 A4 2.04812 0.00003 0.00007 0.00009 0.00015 2.04827 A5 1.88661 -0.00003 -0.00001 -0.00013 -0.00014 1.88647 A6 1.92599 0.00001 0.00002 0.00003 0.00006 1.92605 A7 1.90480 0.00001 -0.00000 0.00002 0.00001 1.90482 A8 1.92838 0.00000 -0.00001 0.00001 0.00001 1.92839 A9 1.93340 0.00000 -0.00001 0.00001 0.00001 1.93341 A10 1.88480 -0.00000 0.00000 0.00006 0.00006 1.88486 A11 1.94196 -0.00000 0.00000 -0.00004 -0.00004 1.94192 A12 1.94023 0.00001 -0.00000 0.00009 0.00009 1.94032 A13 1.93982 -0.00001 0.00000 -0.00009 -0.00009 1.93974 A14 1.88062 -0.00000 -0.00000 0.00002 0.00002 1.88063 A15 1.88067 0.00001 -0.00000 0.00002 0.00002 1.88069 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96726 0.00002 -0.00000 0.00009 0.00009 1.96735 A18 1.90919 -0.00001 0.00000 -0.00002 -0.00002 1.90917 A19 1.90938 -0.00000 0.00000 -0.00003 -0.00003 1.90935 A20 1.91154 -0.00000 0.00000 0.00001 0.00001 1.91155 A21 1.91015 -0.00001 0.00000 -0.00008 -0.00008 1.91007 A22 1.85281 0.00001 -0.00000 0.00003 0.00003 1.85284 A23 1.96506 0.00000 0.00000 0.00000 0.00000 1.96507 A24 1.89280 -0.00000 0.00000 0.00007 0.00007 1.89287 A25 1.89633 0.00000 -0.00000 -0.00006 -0.00007 1.89626 A26 1.92252 0.00001 0.00000 0.00011 0.00011 1.92263 A27 1.92184 -0.00001 0.00000 -0.00012 -0.00012 1.92171 A28 1.86210 0.00000 -0.00000 0.00001 0.00001 1.86211 A29 1.92188 0.00002 -0.00002 0.00011 0.00009 1.92197 A30 1.90045 0.00001 -0.00000 0.00025 0.00025 1.90070 A31 1.94431 -0.00002 0.00003 -0.00026 -0.00022 1.94409 A32 1.91249 -0.00001 -0.00000 0.00003 0.00003 1.91251 A33 1.91637 -0.00001 -0.00001 -0.00014 -0.00015 1.91621 A34 1.86736 0.00000 0.00001 0.00001 0.00002 1.86738 D1 1.82213 0.00097 0.00000 0.00000 -0.00000 1.82212 D2 -1.39505 0.00061 0.00024 0.00025 0.00049 -1.39457 D3 -0.15093 -0.00019 0.00010 0.00172 0.00182 -0.14911 D4 1.94632 -0.00018 0.00008 0.00198 0.00206 1.94838 D5 -2.28150 -0.00018 0.00011 0.00200 0.00211 -2.27939 D6 3.06930 0.00019 -0.00014 0.00145 0.00131 3.07061 D7 -1.11664 0.00019 -0.00016 0.00171 0.00155 -1.11509 D8 0.93873 0.00019 -0.00013 0.00173 0.00160 0.94032 D9 -3.12790 0.00000 0.00007 0.00120 0.00126 -3.12664 D10 1.04472 0.00001 0.00006 0.00125 0.00131 1.04603 D11 -1.02379 -0.00000 0.00005 0.00115 0.00120 -1.02260 D12 3.13022 0.00001 -0.00001 0.00064 0.00063 3.13085 D13 0.99827 -0.00000 -0.00001 0.00046 0.00045 0.99872 D14 -1.01940 -0.00000 -0.00001 0.00045 0.00043 -1.01897 D15 -1.04389 0.00001 0.00001 0.00061 0.00062 -1.04327 D16 3.10735 -0.00000 0.00001 0.00043 0.00043 3.10778 D17 1.08968 -0.00000 0.00001 0.00041 0.00042 1.09010 D18 1.04407 0.00001 0.00000 0.00070 0.00070 1.04477 D19 -1.08788 0.00000 -0.00000 0.00052 0.00052 -1.08736 D20 -3.10555 -0.00000 0.00000 0.00050 0.00050 -3.10505 D21 3.14111 -0.00000 -0.00000 0.00002 0.00002 3.14113 D22 -1.01103 -0.00000 -0.00000 0.00008 0.00008 -1.01095 D23 1.01171 -0.00000 -0.00000 0.00008 0.00008 1.01179 D24 -1.04590 -0.00000 -0.00000 0.00008 0.00007 -1.04583 D25 1.08515 0.00000 -0.00000 0.00014 0.00014 1.08528 D26 3.10788 0.00000 -0.00000 0.00014 0.00014 3.10802 D27 1.04515 -0.00000 -0.00000 0.00008 0.00008 1.04523 D28 -3.10699 0.00000 -0.00000 0.00014 0.00014 -3.10685 D29 -1.08425 0.00000 -0.00000 0.00014 0.00014 -1.08411 D30 -3.13918 -0.00000 0.00000 -0.00016 -0.00016 -3.13935 D31 -1.02411 0.00000 0.00000 -0.00000 -0.00000 -1.02411 D32 1.02489 0.00000 0.00000 0.00000 0.00001 1.02490 D33 1.01428 -0.00000 0.00000 -0.00021 -0.00021 1.01407 D34 3.12935 -0.00000 0.00000 -0.00005 -0.00004 3.12931 D35 -1.10483 -0.00000 0.00000 -0.00004 -0.00004 -1.10487 D36 -1.01021 -0.00000 0.00000 -0.00020 -0.00020 -1.01042 D37 1.10486 0.00000 0.00000 -0.00004 -0.00004 1.10482 D38 -3.12932 0.00000 0.00000 -0.00004 -0.00003 -3.12935 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006080 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-5.114609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.391388 -1.719613 0.835884 2 6 0 0.048415 -0.785810 1.455105 3 8 0 1.290748 -0.847322 2.051559 4 6 0 2.365996 -0.139587 1.412420 5 6 0 6.130223 0.108580 2.441380 6 6 0 4.854216 0.336900 1.624551 7 6 0 3.630877 -0.365715 2.227640 8 6 0 -0.712421 0.489926 1.742586 9 1 0 -1.649631 0.501804 1.184436 10 1 0 -0.923975 0.542825 2.816933 11 1 0 -0.118757 1.374714 1.489322 12 1 0 2.134139 0.934645 1.350998 13 1 0 2.488972 -0.519386 0.388707 14 1 0 3.811083 -1.445880 2.296738 15 1 0 3.457252 -0.008878 3.251301 16 1 0 4.657795 1.415846 1.548475 17 1 0 5.010399 -0.018808 0.596471 18 1 0 6.987770 0.619608 1.989909 19 1 0 6.017745 0.485001 3.465277 20 1 0 6.372925 -0.958849 2.505641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203681 0.000000 3 O 2.251297 1.379468 0.000000 4 C 3.229867 2.406368 1.437201 0.000000 5 C 6.960699 6.225839 4.948357 3.910212 0.000000 6 C 5.689253 4.938108 3.779289 2.542298 1.532167 7 C 4.466390 3.688811 2.395653 1.521723 2.552915 8 C 2.409819 1.512950 2.428246 3.159421 6.888796 9 H 2.576694 2.148155 3.349309 4.072913 7.890543 10 H 3.053985 2.136677 2.724574 3.641737 7.077522 11 H 3.174298 2.167253 2.690773 2.910845 6.446647 12 H 3.699827 2.705744 2.092248 1.100684 4.223743 13 H 3.152298 2.676659 2.075659 1.098798 4.226880 14 H 4.457554 3.911740 2.602013 2.139322 2.795654 15 H 4.855191 3.930663 2.614595 2.142291 2.795451 16 H 5.986079 5.109050 4.088036 2.773126 2.162006 17 H 5.668277 5.093803 4.079157 2.770059 2.161926 18 H 7.826602 7.100413 5.883175 4.719181 1.095610 19 H 7.269871 6.425625 5.110596 4.235517 1.096681 20 H 7.008765 6.413501 5.103642 4.233416 1.096557 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.569990 4.453272 0.000000 9 H 6.520806 5.452030 1.090888 0.000000 10 H 5.903530 4.681814 1.096255 1.786982 0.000000 11 H 5.081909 4.199281 1.095185 1.788436 1.761524 12 H 2.798383 2.167870 2.907580 3.812088 3.413876 13 H 2.802662 2.170077 3.619477 4.336363 4.321201 14 H 2.172157 1.097272 4.951415 5.903396 5.162008 15 H 2.171955 1.097889 4.462196 5.532900 4.437139 16 H 1.099315 2.165591 5.452910 6.383700 5.790277 17 H 1.099031 2.164287 5.858588 6.706172 6.361028 18 H 2.182994 3.506581 7.705253 8.675676 7.955223 19 H 2.182661 2.820036 6.947145 7.999448 6.972171 20 H 2.182146 2.819206 7.272092 8.260781 7.456318 11 12 13 14 15 11 H 0.000000 12 H 2.299638 0.000000 13 H 3.405763 1.779359 0.000000 14 H 4.904214 3.061611 2.499390 0.000000 15 H 4.219803 2.500403 3.064740 1.761068 0.000000 16 H 4.777095 2.576701 3.129534 3.076735 2.524037 17 H 5.389557 3.122700 2.579019 2.523055 3.075791 18 H 7.164042 4.905628 4.909210 3.801543 3.801403 19 H 6.507891 4.444631 4.788143 3.156445 2.616453 20 H 6.972830 4.783913 4.445181 2.616081 3.155884 16 17 18 19 20 16 H 0.000000 17 H 1.757519 0.000000 18 H 2.501528 2.501848 0.000000 19 H 2.527858 3.081983 1.770813 0.000000 20 H 3.081723 2.526873 1.770746 1.769677 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4138526 0.6986161 0.6679087 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2722450657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000008 -0.001164 0.000333 Rot= 1.000000 0.000165 -0.000006 -0.000000 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314013623 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000341548 -0.000288291 0.000678665 2 6 0.000429498 0.000674426 -0.000817465 3 8 0.000047094 -0.000923093 -0.000206965 4 6 -0.000123917 0.000545875 0.000340474 5 6 0.000000187 -0.000000962 -0.000001602 6 6 0.000003880 0.000002385 -0.000001092 7 6 -0.000006524 -0.000005306 0.000006682 8 6 0.000001846 -0.000009350 0.000002246 9 1 -0.000003826 0.000002136 0.000002107 10 1 -0.000000714 0.000003042 -0.000000860 11 1 0.000003574 -0.000000542 -0.000003526 12 1 -0.000001193 -0.000003957 0.000002325 13 1 -0.000003583 -0.000000313 0.000002347 14 1 -0.000001523 0.000004066 -0.000000018 15 1 -0.000002217 0.000000762 -0.000000148 16 1 -0.000001688 -0.000001684 0.000000227 17 1 0.000004543 -0.000000496 -0.000000184 18 1 -0.000002391 0.000001041 -0.000001859 19 1 -0.000000459 0.000000524 -0.000001417 20 1 -0.000001039 -0.000000264 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923093 RMS 0.000234334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981000 RMS 0.000130808 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.47D-08 DEPred=-5.11D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.17D-03 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00102 0.00221 0.00237 0.00253 0.00316 Eigenvalues --- 0.03527 0.03948 0.04007 0.04160 0.04633 Eigenvalues --- 0.05167 0.05421 0.05465 0.06220 0.06446 Eigenvalues --- 0.06535 0.07977 0.08340 0.10758 0.11215 Eigenvalues --- 0.12625 0.13256 0.13793 0.14538 0.14907 Eigenvalues --- 0.15156 0.16006 0.16472 0.16916 0.18132 Eigenvalues --- 0.20995 0.22025 0.24337 0.25807 0.29068 Eigenvalues --- 0.29416 0.30946 0.33211 0.33652 0.34112 Eigenvalues --- 0.34445 0.34553 0.34768 0.34795 0.34840 Eigenvalues --- 0.34850 0.35004 0.35116 0.35145 0.35587 Eigenvalues --- 0.36389 0.44175 0.895031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.28298449D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74769 -0.74769 Iteration 1 RMS(Cart)= 0.00079832 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27463 -0.00000 0.00002 -0.00002 0.00000 2.27463 R2 2.60682 -0.00000 -0.00008 0.00005 -0.00002 2.60679 R3 2.85906 -0.00000 -0.00000 -0.00001 -0.00001 2.85905 R4 2.71592 0.00001 0.00014 -0.00007 0.00007 2.71599 R5 2.87564 -0.00001 -0.00001 -0.00001 -0.00002 2.87562 R6 2.07999 -0.00000 -0.00000 -0.00002 -0.00002 2.07997 R7 2.07643 -0.00000 -0.00004 0.00003 -0.00001 2.07641 R8 2.89538 -0.00001 0.00009 -0.00009 0.00000 2.89538 R9 2.07040 -0.00000 0.00000 -0.00001 -0.00000 2.07040 R10 2.07243 -0.00000 -0.00001 0.00000 -0.00001 2.07242 R11 2.07219 0.00000 -0.00002 0.00002 -0.00000 2.07219 R12 2.89932 0.00000 0.00001 0.00000 0.00001 2.89934 R13 2.07740 -0.00000 -0.00001 0.00001 -0.00001 2.07740 R14 2.07687 0.00000 -0.00001 0.00001 0.00000 2.07687 R15 2.07354 -0.00000 -0.00000 -0.00001 -0.00002 2.07353 R16 2.07471 0.00000 -0.00002 0.00002 -0.00000 2.07471 R17 2.06148 0.00000 0.00001 -0.00000 0.00001 2.06148 R18 2.07162 -0.00000 -0.00003 0.00001 -0.00002 2.07160 R19 2.06960 0.00000 0.00005 -0.00002 0.00003 2.06963 A1 2.11402 0.00003 0.00001 -0.00001 0.00000 2.11402 A2 2.17506 -0.00004 0.00000 0.00002 0.00002 2.17509 A3 1.99142 -0.00001 0.00001 -0.00002 -0.00001 1.99141 A4 2.04827 0.00000 0.00012 -0.00006 0.00005 2.04832 A5 1.88647 -0.00001 -0.00010 0.00004 -0.00006 1.88641 A6 1.92605 0.00000 0.00004 -0.00006 -0.00002 1.92603 A7 1.90482 0.00000 0.00001 -0.00002 -0.00001 1.90480 A8 1.92839 0.00000 0.00001 0.00000 0.00001 1.92840 A9 1.93341 0.00000 0.00001 0.00003 0.00004 1.93345 A10 1.88486 -0.00000 0.00004 0.00000 0.00004 1.88491 A11 1.94192 -0.00000 -0.00003 -0.00001 -0.00003 1.94188 A12 1.94032 -0.00000 0.00007 -0.00006 0.00001 1.94033 A13 1.93974 -0.00000 -0.00006 0.00006 -0.00001 1.93973 A14 1.88063 0.00000 0.00001 -0.00000 0.00001 1.88064 A15 1.88069 0.00000 0.00001 0.00000 0.00002 1.88070 A16 1.87770 0.00000 -0.00000 0.00001 0.00001 1.87771 A17 1.96735 0.00000 0.00007 -0.00005 0.00002 1.96737 A18 1.90917 0.00000 -0.00002 0.00003 0.00002 1.90918 A19 1.90935 -0.00000 -0.00003 -0.00002 -0.00005 1.90930 A20 1.91155 -0.00000 0.00001 -0.00003 -0.00002 1.91153 A21 1.91007 0.00000 -0.00006 0.00009 0.00003 1.91009 A22 1.85284 0.00000 0.00002 -0.00001 0.00001 1.85285 A23 1.96507 -0.00000 0.00000 -0.00001 -0.00001 1.96506 A24 1.89287 0.00000 0.00005 -0.00005 -0.00000 1.89286 A25 1.89626 -0.00000 -0.00005 0.00003 -0.00002 1.89624 A26 1.92263 0.00000 0.00008 -0.00006 0.00002 1.92264 A27 1.92171 0.00000 -0.00009 0.00010 0.00001 1.92172 A28 1.86211 -0.00000 0.00001 0.00000 0.00001 1.86212 A29 1.92197 0.00001 0.00007 -0.00002 0.00005 1.92202 A30 1.90070 0.00000 0.00018 -0.00004 0.00014 1.90084 A31 1.94409 -0.00001 -0.00017 0.00001 -0.00016 1.94393 A32 1.91251 -0.00000 0.00002 0.00005 0.00006 1.91258 A33 1.91621 0.00000 -0.00012 0.00002 -0.00010 1.91611 A34 1.86738 0.00000 0.00001 -0.00001 0.00000 1.86738 D1 1.82212 0.00098 -0.00000 0.00000 -0.00000 1.82212 D2 -1.39457 0.00061 0.00036 -0.00018 0.00018 -1.39438 D3 -0.14911 -0.00019 0.00136 0.00015 0.00151 -0.14760 D4 1.94838 -0.00019 0.00154 0.00017 0.00171 1.95008 D5 -2.27939 -0.00019 0.00157 0.00013 0.00170 -2.27769 D6 3.07061 0.00019 0.00098 0.00034 0.00132 3.07193 D7 -1.11509 0.00020 0.00116 0.00036 0.00152 -1.11357 D8 0.94032 0.00019 0.00119 0.00032 0.00152 0.94184 D9 -3.12664 -0.00000 0.00095 -0.00019 0.00076 -3.12588 D10 1.04603 0.00000 0.00098 -0.00018 0.00079 1.04682 D11 -1.02260 0.00000 0.00090 -0.00014 0.00076 -1.02184 D12 3.13085 0.00000 0.00047 -0.00035 0.00013 3.13098 D13 0.99872 0.00000 0.00033 -0.00022 0.00011 0.99883 D14 -1.01897 0.00000 0.00032 -0.00021 0.00011 -1.01885 D15 -1.04327 -0.00000 0.00046 -0.00039 0.00007 -1.04320 D16 3.10778 -0.00000 0.00032 -0.00026 0.00006 3.10784 D17 1.09010 -0.00000 0.00031 -0.00025 0.00006 1.09016 D18 1.04477 0.00000 0.00052 -0.00036 0.00016 1.04493 D19 -1.08736 0.00000 0.00039 -0.00024 0.00015 -1.08722 D20 -3.10505 0.00000 0.00037 -0.00023 0.00015 -3.10490 D21 3.14113 0.00000 0.00001 0.00001 0.00003 3.14115 D22 -1.01095 0.00000 0.00006 -0.00004 0.00002 -1.01092 D23 1.01179 -0.00000 0.00006 -0.00005 0.00002 1.01180 D24 -1.04583 0.00000 0.00006 -0.00004 0.00002 -1.04581 D25 1.08528 -0.00000 0.00010 -0.00009 0.00002 1.08530 D26 3.10802 -0.00000 0.00011 -0.00010 0.00001 3.10803 D27 1.04523 0.00000 0.00006 -0.00003 0.00003 1.04526 D28 -3.10685 0.00000 0.00010 -0.00008 0.00002 -3.10682 D29 -1.08411 -0.00000 0.00011 -0.00009 0.00002 -1.08409 D30 -3.13935 0.00000 -0.00012 0.00020 0.00008 -3.13927 D31 -1.02411 0.00000 -0.00000 0.00008 0.00008 -1.02403 D32 1.02490 0.00000 0.00000 0.00011 0.00011 1.02501 D33 1.01407 -0.00000 -0.00016 0.00022 0.00006 1.01413 D34 3.12931 -0.00000 -0.00003 0.00010 0.00006 3.12937 D35 -1.10487 0.00000 -0.00003 0.00012 0.00009 -1.10478 D36 -1.01042 -0.00000 -0.00015 0.00020 0.00005 -1.01037 D37 1.10482 -0.00000 -0.00003 0.00008 0.00005 1.10487 D38 -3.12935 0.00000 -0.00003 0.00010 0.00008 -3.12928 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004327 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-9.755247D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.391023 -1.720064 0.836324 2 6 0 0.048463 -0.785962 1.455323 3 8 0 1.290721 -0.846973 2.051956 4 6 0 2.365948 -0.139160 1.412783 5 6 0 6.130360 0.108269 2.441251 6 6 0 4.854217 0.337069 1.624763 7 6 0 3.630907 -0.365701 2.227747 8 6 0 -0.712618 0.489773 1.742121 9 1 0 -1.650401 0.500678 1.184908 10 1 0 -0.923022 0.544029 2.816615 11 1 0 -0.119514 1.374433 1.487032 12 1 0 2.134198 0.935108 1.351745 13 1 0 2.488670 -0.518696 0.388951 14 1 0 3.811030 -1.445900 2.296408 15 1 0 3.457418 -0.009236 3.251561 16 1 0 4.657862 1.416060 1.549204 17 1 0 5.010229 -0.018196 0.596503 18 1 0 6.987839 0.619459 1.989837 19 1 0 6.018106 0.484219 3.465343 20 1 0 6.372991 -0.959208 2.504958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203684 0.000000 3 O 2.251291 1.379456 0.000000 4 C 3.229930 2.406428 1.437238 0.000000 5 C 6.960390 6.225847 4.948347 3.910213 0.000000 6 C 5.689110 4.938135 3.779279 2.542285 1.532169 7 C 4.466125 3.688789 2.395620 1.521713 2.552939 8 C 2.409827 1.512943 2.428220 3.159365 6.889171 9 H 2.576672 2.148186 3.349348 4.073374 7.891300 10 H 3.054618 2.136767 2.724013 3.640716 7.076791 11 H 3.173806 2.167147 2.691198 2.911013 6.447839 12 H 3.700315 2.706122 2.092262 1.100675 4.223742 13 H 3.152151 2.676413 2.075677 1.098790 4.226929 14 H 4.456934 3.911503 2.602005 2.139305 2.795660 15 H 4.854976 3.930744 2.614466 2.142263 2.795537 16 H 5.986209 5.109234 4.087996 2.773119 2.162016 17 H 5.668103 5.093737 4.079210 2.770048 2.161893 18 H 7.826337 7.100411 5.883148 4.719149 1.095609 19 H 7.269631 6.425743 5.110568 4.235547 1.096678 20 H 7.008219 6.413377 5.103654 4.233406 1.096557 6 7 8 9 10 6 C 0.000000 7 C 1.534263 0.000000 8 C 5.570165 4.453524 0.000000 9 H 6.521525 5.452553 1.090890 0.000000 10 H 5.902528 4.681094 1.096244 1.787016 0.000000 11 H 5.082627 4.200284 1.095201 1.788390 1.761529 12 H 2.798338 2.167861 2.907761 3.813102 3.412532 13 H 2.802745 2.170089 3.618884 4.336424 4.320020 14 H 2.172170 1.097264 4.951510 5.903543 5.161558 15 H 2.171968 1.097888 4.462804 5.533614 4.436613 16 H 1.099312 2.165578 5.453189 6.384733 5.789044 17 H 1.099032 2.164312 5.858451 6.706671 6.359910 18 H 2.182971 3.506584 7.705531 8.676474 7.954305 19 H 2.182664 2.820058 6.947817 8.000415 6.971634 20 H 2.182144 2.819241 7.272367 8.261272 7.455780 11 12 13 14 15 11 H 0.000000 12 H 2.300114 0.000000 13 H 3.404753 1.779373 0.000000 14 H 4.904951 3.061593 2.499347 0.000000 15 H 4.221676 2.500399 3.064728 1.761068 0.000000 16 H 4.777962 2.576661 3.129674 3.076727 2.523995 17 H 5.389501 3.122616 2.579116 2.523112 3.075814 18 H 7.165002 4.905571 4.909252 3.801553 3.801456 19 H 6.509729 4.444698 4.788209 3.156415 2.616548 20 H 6.973857 4.783900 4.445165 2.616106 3.156015 16 17 18 19 20 16 H 0.000000 17 H 1.757524 0.000000 18 H 2.501504 2.501784 0.000000 19 H 2.527880 3.081960 1.770816 0.000000 20 H 3.081725 2.526821 1.770756 1.769679 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4138798 0.6986189 0.6679040 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2719420350 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000087 -0.000547 0.000098 Rot= 1.000000 0.000075 0.000004 -0.000004 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314013634 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000341492 -0.000289766 0.000683077 2 6 0.000424578 0.000677821 -0.000825098 3 8 0.000061523 -0.000922160 -0.000211666 4 6 -0.000144516 0.000534103 0.000353674 5 6 -0.000004101 0.000001071 -0.000002692 6 6 0.000004182 -0.000001785 0.000001426 7 6 0.000000388 0.000000162 0.000001335 8 6 0.000000134 0.000001504 -0.000001659 9 1 0.000000228 -0.000002065 0.000000112 10 1 0.000000801 0.000001225 0.000001740 11 1 0.000000755 -0.000001555 0.000000335 12 1 -0.000002090 0.000000012 0.000000372 13 1 -0.000000256 -0.000000609 -0.000000551 14 1 -0.000000133 -0.000000003 0.000000614 15 1 -0.000000022 0.000000690 0.000000118 16 1 0.000000181 0.000000380 -0.000000553 17 1 -0.000000103 -0.000000335 -0.000000770 18 1 0.000000111 0.000000089 -0.000000347 19 1 0.000000020 0.000001004 0.000000373 20 1 -0.000000187 0.000000218 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922160 RMS 0.000235158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982878 RMS 0.000131035 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.11D-08 DEPred=-9.76D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.06D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00084 0.00223 0.00237 0.00253 0.00318 Eigenvalues --- 0.03528 0.03868 0.04026 0.04160 0.04632 Eigenvalues --- 0.05174 0.05422 0.05467 0.06206 0.06440 Eigenvalues --- 0.06541 0.07990 0.08343 0.10758 0.11205 Eigenvalues --- 0.12757 0.13270 0.13799 0.14541 0.14980 Eigenvalues --- 0.15240 0.16066 0.16535 0.16828 0.18175 Eigenvalues --- 0.21006 0.22244 0.24566 0.25762 0.29023 Eigenvalues --- 0.29414 0.31661 0.33436 0.33574 0.34167 Eigenvalues --- 0.34439 0.34615 0.34778 0.34795 0.34838 Eigenvalues --- 0.34851 0.35005 0.35134 0.35207 0.35595 Eigenvalues --- 0.36711 0.44179 0.895881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.97623368D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.22717 -0.22717 0.00000 Iteration 1 RMS(Cart)= 0.00014112 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27463 -0.00000 0.00000 -0.00000 -0.00000 2.27463 R2 2.60679 0.00000 -0.00001 0.00002 0.00001 2.60680 R3 2.85905 -0.00000 -0.00000 -0.00000 -0.00000 2.85904 R4 2.71599 -0.00000 0.00002 -0.00002 -0.00000 2.71599 R5 2.87562 0.00000 -0.00000 0.00000 0.00000 2.87562 R6 2.07997 0.00000 -0.00000 0.00001 0.00000 2.07997 R7 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 R8 2.89538 -0.00000 0.00000 -0.00001 -0.00001 2.89537 R9 2.07040 0.00000 -0.00000 0.00000 0.00000 2.07040 R10 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 R11 2.07219 0.00000 -0.00000 0.00000 -0.00000 2.07219 R12 2.89934 0.00000 0.00000 -0.00000 0.00000 2.89934 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07687 0.00000 0.00000 0.00000 0.00000 2.07687 R15 2.07353 0.00000 -0.00000 0.00000 0.00000 2.07353 R16 2.07471 0.00000 -0.00000 -0.00000 -0.00000 2.07471 R17 2.06148 -0.00000 0.00000 -0.00000 -0.00000 2.06148 R18 2.07160 0.00000 -0.00000 0.00001 0.00000 2.07160 R19 2.06963 -0.00000 0.00001 -0.00000 0.00000 2.06963 A1 2.11402 0.00002 0.00000 0.00000 0.00001 2.11403 A2 2.17509 -0.00004 0.00000 0.00001 0.00001 2.17510 A3 1.99141 -0.00001 -0.00000 -0.00001 -0.00002 1.99139 A4 2.04832 -0.00000 0.00001 -0.00003 -0.00002 2.04830 A5 1.88641 0.00000 -0.00001 0.00001 0.00000 1.88641 A6 1.92603 -0.00000 -0.00000 -0.00001 -0.00001 1.92602 A7 1.90480 -0.00000 -0.00000 0.00001 0.00001 1.90481 A8 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A9 1.93345 0.00000 0.00001 -0.00001 0.00000 1.93345 A10 1.88491 -0.00000 0.00001 -0.00001 0.00000 1.88491 A11 1.94188 0.00000 -0.00001 0.00001 0.00000 1.94189 A12 1.94033 0.00000 0.00000 0.00000 0.00000 1.94033 A13 1.93973 -0.00000 -0.00000 -0.00000 -0.00000 1.93973 A14 1.88064 -0.00000 0.00000 -0.00000 -0.00000 1.88064 A15 1.88070 0.00000 0.00000 -0.00000 -0.00000 1.88070 A16 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96737 -0.00000 0.00000 -0.00001 -0.00000 1.96737 A18 1.90918 -0.00000 0.00000 -0.00001 -0.00000 1.90918 A19 1.90930 0.00000 -0.00001 0.00002 0.00001 1.90931 A20 1.91153 0.00000 -0.00001 0.00000 -0.00000 1.91153 A21 1.91009 0.00000 0.00001 -0.00001 -0.00000 1.91009 A22 1.85285 -0.00000 0.00000 -0.00000 -0.00000 1.85284 A23 1.96506 -0.00000 -0.00000 0.00000 -0.00000 1.96506 A24 1.89286 -0.00000 -0.00000 0.00000 0.00000 1.89286 A25 1.89624 0.00000 -0.00001 0.00000 -0.00000 1.89624 A26 1.92264 0.00000 0.00000 -0.00000 0.00000 1.92265 A27 1.92172 0.00000 0.00000 -0.00000 -0.00000 1.92172 A28 1.86212 -0.00000 0.00000 -0.00000 0.00000 1.86212 A29 1.92202 -0.00000 0.00001 -0.00001 -0.00000 1.92202 A30 1.90084 0.00000 0.00003 -0.00001 0.00002 1.90087 A31 1.94393 -0.00000 -0.00004 0.00000 -0.00004 1.94390 A32 1.91258 0.00000 0.00001 0.00001 0.00003 1.91260 A33 1.91611 0.00000 -0.00002 0.00002 -0.00001 1.91611 A34 1.86738 -0.00000 0.00000 -0.00001 -0.00001 1.86737 D1 1.82212 0.00098 -0.00000 0.00000 -0.00000 1.82212 D2 -1.39438 0.00061 0.00004 -0.00002 0.00002 -1.39436 D3 -0.14760 -0.00019 0.00034 0.00002 0.00036 -0.14724 D4 1.95008 -0.00019 0.00039 0.00002 0.00041 1.95050 D5 -2.27769 -0.00019 0.00039 0.00001 0.00040 -2.27729 D6 3.07193 0.00019 0.00030 0.00004 0.00034 3.07227 D7 -1.11357 0.00020 0.00034 0.00004 0.00039 -1.11318 D8 0.94184 0.00019 0.00034 0.00003 0.00037 0.94222 D9 -3.12588 0.00000 0.00017 -0.00008 0.00009 -3.12579 D10 1.04682 -0.00000 0.00018 -0.00009 0.00009 1.04692 D11 -1.02184 0.00000 0.00017 -0.00008 0.00009 -1.02174 D12 3.13098 0.00000 0.00003 -0.00003 0.00000 3.13098 D13 0.99883 0.00000 0.00003 -0.00003 -0.00000 0.99883 D14 -1.01885 0.00000 0.00003 -0.00003 -0.00000 -1.01885 D15 -1.04320 -0.00000 0.00002 -0.00003 -0.00001 -1.04321 D16 3.10784 -0.00000 0.00001 -0.00003 -0.00002 3.10783 D17 1.09016 -0.00000 0.00001 -0.00003 -0.00002 1.09014 D18 1.04493 -0.00000 0.00004 -0.00004 -0.00001 1.04493 D19 -1.08722 -0.00000 0.00003 -0.00004 -0.00001 -1.08722 D20 -3.10490 -0.00000 0.00003 -0.00004 -0.00001 -3.10491 D21 3.14115 0.00000 0.00001 -0.00000 0.00000 3.14116 D22 -1.01092 -0.00000 0.00000 -0.00001 -0.00000 -1.01093 D23 1.01180 -0.00000 0.00000 -0.00000 -0.00000 1.01180 D24 -1.04581 0.00000 0.00000 0.00000 0.00000 -1.04580 D25 1.08530 -0.00000 0.00000 -0.00000 0.00000 1.08530 D26 3.10803 -0.00000 0.00000 -0.00000 0.00000 3.10803 D27 1.04526 0.00000 0.00001 -0.00000 0.00000 1.04526 D28 -3.10682 -0.00000 0.00001 -0.00001 0.00000 -3.10682 D29 -1.08409 -0.00000 0.00000 -0.00000 0.00000 -1.08409 D30 -3.13927 -0.00000 0.00002 -0.00003 -0.00001 -3.13928 D31 -1.02403 -0.00000 0.00002 -0.00002 -0.00001 -1.02404 D32 1.02501 -0.00000 0.00002 -0.00003 -0.00000 1.02500 D33 1.01413 0.00000 0.00001 -0.00002 -0.00000 1.01413 D34 3.12937 0.00000 0.00001 -0.00002 -0.00000 3.12937 D35 -1.10478 0.00000 0.00002 -0.00002 0.00000 -1.10478 D36 -1.01037 0.00000 0.00001 -0.00001 -0.00000 -1.01037 D37 1.10487 -0.00000 0.00001 -0.00001 0.00000 1.10487 D38 -3.12928 0.00000 0.00002 -0.00001 0.00000 -3.12927 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-6.229596D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2037 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3795 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5129 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4372 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5217 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1007 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0952 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.1247 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.6232 -DE/DX = 0.0 ! ! A3 A(3,2,8) 114.0994 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.3602 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.0834 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.3534 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1372 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.489 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.7785 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9972 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2618 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1727 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1385 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.753 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7563 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5846 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7219 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3882 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3949 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5227 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4402 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1603 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5895 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4531 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6465 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1594 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1066 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6916 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.1236 -DE/DX = 0.0 ! ! A30 A(2,8,10) 108.9102 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.3792 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.5825 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.7853 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.993 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 104.4 -DE/DX = 0.001 ! ! D2 D(8,2,3,4) -79.8923 -DE/DX = 0.0006 ! ! D3 D(1,2,8,9) -8.4569 -DE/DX = -0.0002 ! ! D4 D(1,2,8,10) 111.7316 -DE/DX = -0.0002 ! ! D5 D(1,2,8,11) -130.502 -DE/DX = -0.0002 ! ! D6 D(3,2,8,9) 176.0086 -DE/DX = 0.0002 ! ! D7 D(3,2,8,10) -63.8029 -DE/DX = 0.0002 ! ! D8 D(3,2,8,11) 53.9635 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) -179.0996 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.9786 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.547 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.3919 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2289 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.376 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7707 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0662 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4614 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8702 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.2928 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8977 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9748 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9217 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9721 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9204 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1831 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.077 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8888 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0078 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1139 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.867 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6726 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7286 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.1054 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2998 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.299 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.8898 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3045 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01457523 RMS(Int)= 0.00406955 Iteration 2 RMS(Cart)= 0.00015283 RMS(Int)= 0.00406767 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00406767 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406767 Iteration 1 RMS(Cart)= 0.00555803 RMS(Int)= 0.00155002 Iteration 2 RMS(Cart)= 0.00211816 RMS(Int)= 0.00172299 Iteration 3 RMS(Cart)= 0.00080669 RMS(Int)= 0.00186612 Iteration 4 RMS(Cart)= 0.00030715 RMS(Int)= 0.00192905 Iteration 5 RMS(Cart)= 0.00011694 RMS(Int)= 0.00195408 Iteration 6 RMS(Cart)= 0.00004452 RMS(Int)= 0.00196376 Iteration 7 RMS(Cart)= 0.00001695 RMS(Int)= 0.00196747 Iteration 8 RMS(Cart)= 0.00000645 RMS(Int)= 0.00196888 Iteration 9 RMS(Cart)= 0.00000246 RMS(Int)= 0.00196942 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00196962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.419206 -1.744171 0.881648 2 6 0 0.046794 -0.796593 1.459540 3 8 0 1.291266 -0.861266 2.051167 4 6 0 2.361235 -0.138862 1.419527 5 6 0 6.127936 0.109308 2.439375 6 6 0 4.848087 0.345065 1.630714 7 6 0 3.629894 -0.372397 2.226733 8 6 0 -0.696532 0.494030 1.725644 9 1 0 -1.643055 0.500640 1.183325 10 1 0 -0.888935 0.577906 2.801643 11 1 0 -0.098634 1.365589 1.438502 12 1 0 2.124558 0.935192 1.375935 13 1 0 2.482199 -0.501928 0.389520 14 1 0 3.814984 -1.452730 2.278036 15 1 0 3.458264 -0.032615 3.256524 16 1 0 4.646742 1.424225 1.572548 17 1 0 5.002219 0.006478 0.596550 18 1 0 6.981651 0.631241 1.993139 19 1 0 6.017451 0.468838 3.469548 20 1 0 6.375466 -0.957950 2.485717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203752 0.000000 3 O 2.252334 1.379462 0.000000 4 C 3.255332 2.406418 1.437244 0.000000 5 C 6.980471 6.225835 4.948343 3.910207 0.000000 6 C 5.715801 4.938127 3.779285 2.542286 1.532165 7 C 4.481767 3.688785 2.395621 1.521716 2.552933 8 C 2.408066 1.512961 2.427783 3.137546 6.872465 9 H 2.574488 2.148184 3.349355 4.061907 7.881567 10 H 3.049437 2.136838 2.718034 3.603832 7.041825 11 H 3.175447 2.167169 2.695565 2.883520 6.430410 12 H 3.727471 2.706136 2.092266 1.100685 4.223745 13 H 3.194294 2.676372 2.075697 1.098800 4.226927 14 H 4.468020 3.911484 2.602009 2.139317 2.795665 15 H 4.858419 3.930769 2.614466 2.142270 2.795536 16 H 6.014974 5.109239 4.088003 2.773121 2.162020 17 H 5.704201 5.093713 4.079224 2.770057 2.161901 18 H 7.851795 7.100400 5.883148 4.719145 1.095614 19 H 7.281841 6.425745 5.110559 4.235541 1.096689 20 H 7.025579 6.413358 5.103653 4.233405 1.096566 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.547431 4.440692 0.000000 9 H 6.508401 5.445630 1.090899 0.000000 10 H 5.859924 4.653323 1.096279 1.787070 0.000000 11 H 5.054549 4.188536 1.095239 1.788431 1.761583 12 H 2.798351 2.167875 2.876711 3.797478 3.352825 13 H 2.802745 2.170100 3.589079 4.318911 4.283564 14 H 2.172187 1.097274 4.944571 5.899512 5.150194 15 H 2.171983 1.097897 4.459067 5.532266 4.413365 16 H 1.099322 2.165592 5.425797 6.369148 5.733293 17 H 1.099042 2.164329 5.829950 6.689407 6.316222 18 H 2.182967 3.506583 7.684066 8.663625 7.912183 19 H 2.182670 2.820053 6.936815 7.994447 6.939465 20 H 2.182147 2.819239 7.259415 8.253507 7.431701 11 12 13 14 15 11 H 0.000000 12 H 2.265335 0.000000 13 H 3.353906 1.779391 0.000000 14 H 4.895319 3.061617 2.499366 0.000000 15 H 4.232222 2.500407 3.064746 1.761084 0.000000 16 H 4.747631 2.576669 3.129675 3.076753 2.524012 17 H 5.345538 3.122641 2.579116 2.523135 3.075839 18 H 7.139841 4.905576 4.909249 3.801563 3.801460 19 H 6.506598 4.444696 4.788211 3.156421 2.616539 20 H 6.957691 4.783912 4.445169 2.616105 3.156019 16 17 18 19 20 16 H 0.000000 17 H 1.757539 0.000000 18 H 2.501504 2.501787 0.000000 19 H 2.527889 3.081979 1.770830 0.000000 20 H 3.081740 2.526832 1.770768 1.769695 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4285417 0.6986717 0.6671471 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2837100249 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008489 -0.038245 0.007302 Rot= 0.999989 0.004638 -0.000441 0.000091 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314108410 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000729148 -0.000141504 0.000281812 2 6 -0.001348215 0.000088198 0.002186407 3 8 0.000228699 -0.001806369 -0.002052301 4 6 -0.000072124 0.001111457 0.000719162 5 6 0.000003966 -0.000004514 0.000000469 6 6 0.000004501 0.000004638 0.000014765 7 6 0.000021481 -0.000033114 -0.000042122 8 6 0.000380831 0.000864570 -0.001028571 9 1 0.000082428 0.000051622 -0.000061100 10 1 0.000081760 -0.000233245 -0.000056595 11 1 -0.000391036 0.000204381 0.000037640 12 1 0.000224245 -0.000106233 -0.000034500 13 1 0.000065023 -0.000009014 0.000036262 14 1 0.000006216 0.000011708 0.000015466 15 1 -0.000012272 0.000001038 -0.000008525 16 1 -0.000000769 -0.000006716 -0.000000523 17 1 0.000002887 -0.000001487 -0.000000920 18 1 -0.000004222 -0.000002150 0.000002178 19 1 -0.000000362 -0.000001189 -0.000009326 20 1 -0.000002186 0.000007923 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186407 RMS 0.000560042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001561388 RMS 0.000336728 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00084 0.00223 0.00237 0.00253 0.00318 Eigenvalues --- 0.03528 0.03867 0.04026 0.04160 0.04632 Eigenvalues --- 0.05174 0.05422 0.05467 0.06206 0.06440 Eigenvalues --- 0.06541 0.07990 0.08343 0.10758 0.11204 Eigenvalues --- 0.12757 0.13270 0.13797 0.14541 0.14980 Eigenvalues --- 0.15240 0.16066 0.16535 0.16828 0.18175 Eigenvalues --- 0.21005 0.22233 0.24562 0.25761 0.29023 Eigenvalues --- 0.29414 0.31663 0.33436 0.33561 0.34165 Eigenvalues --- 0.34439 0.34615 0.34778 0.34795 0.34838 Eigenvalues --- 0.34851 0.35005 0.35134 0.35206 0.35595 Eigenvalues --- 0.36705 0.44185 0.895881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.46899965D-05 EMin= 8.39581998D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02161617 RMS(Int)= 0.00020896 Iteration 2 RMS(Cart)= 0.00028365 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002173 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000260 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27476 -0.00031 0.00000 0.00006 0.00006 2.27482 R2 2.60681 -0.00012 0.00000 -0.00170 -0.00170 2.60511 R3 2.85908 0.00049 0.00000 0.00095 0.00095 2.86003 R4 2.71600 0.00036 0.00000 -0.00012 -0.00012 2.71587 R5 2.87563 0.00001 0.00000 0.00018 0.00018 2.87581 R6 2.07999 -0.00015 0.00000 -0.00057 -0.00057 2.07942 R7 2.07643 -0.00002 0.00000 0.00001 0.00001 2.07644 R8 2.89537 -0.00001 0.00000 -0.00017 -0.00017 2.89520 R9 2.07041 -0.00001 0.00000 -0.00001 -0.00001 2.07040 R10 2.07244 -0.00001 0.00000 -0.00000 -0.00000 2.07244 R11 2.07221 -0.00001 0.00000 -0.00003 -0.00003 2.07218 R12 2.89935 -0.00000 0.00000 -0.00001 -0.00001 2.89934 R13 2.07742 -0.00001 0.00000 -0.00000 -0.00000 2.07742 R14 2.07689 0.00000 0.00000 0.00004 0.00004 2.07693 R15 2.07355 -0.00001 0.00000 -0.00010 -0.00010 2.07345 R16 2.07473 -0.00001 0.00000 -0.00002 -0.00002 2.07470 R17 2.06150 -0.00004 0.00000 -0.00017 -0.00017 2.06133 R18 2.07167 -0.00009 0.00000 -0.00011 -0.00011 2.07155 R19 2.06970 -0.00006 0.00000 -0.00028 -0.00028 2.06943 A1 2.11558 -0.00146 0.00000 -0.00504 -0.00515 2.11042 A2 2.17214 0.00033 0.00000 0.00082 0.00071 2.17285 A3 1.99083 0.00119 0.00000 0.00673 0.00661 1.99744 A4 2.04829 0.00122 0.00000 0.00769 0.00769 2.05598 A5 1.88640 -0.00013 0.00000 -0.00100 -0.00100 1.88540 A6 1.92602 0.00020 0.00000 0.00202 0.00202 1.92804 A7 1.90481 0.00005 0.00000 -0.00015 -0.00015 1.90466 A8 1.92840 -0.00010 0.00000 -0.00062 -0.00062 1.92778 A9 1.93345 -0.00004 0.00000 -0.00073 -0.00073 1.93272 A10 1.88491 0.00002 0.00000 0.00051 0.00051 1.88542 A11 1.94188 0.00000 0.00000 0.00004 0.00004 1.94191 A12 1.94033 -0.00000 0.00000 -0.00001 -0.00001 1.94032 A13 1.93973 0.00000 0.00000 -0.00001 -0.00001 1.93972 A14 1.88065 0.00000 0.00000 -0.00001 -0.00001 1.88063 A15 1.88070 0.00000 0.00000 0.00000 0.00000 1.88071 A16 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96736 0.00000 0.00000 -0.00010 -0.00010 1.96726 A18 1.90919 0.00000 0.00000 -0.00000 -0.00000 1.90918 A19 1.90931 -0.00000 0.00000 0.00005 0.00005 1.90935 A20 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91154 A21 1.91010 0.00000 0.00000 0.00007 0.00007 1.91016 A22 1.85284 0.00000 0.00000 -0.00002 -0.00002 1.85283 A23 1.96505 0.00002 0.00000 -0.00002 -0.00002 1.96503 A24 1.89287 0.00001 0.00000 0.00020 0.00020 1.89307 A25 1.89624 -0.00002 0.00000 -0.00033 -0.00033 1.89591 A26 1.92265 -0.00001 0.00000 0.00020 0.00020 1.92285 A27 1.92173 0.00000 0.00000 -0.00005 -0.00005 1.92168 A28 1.86212 0.00000 0.00000 -0.00001 -0.00001 1.86212 A29 1.92199 -0.00008 0.00000 -0.00253 -0.00253 1.91946 A30 1.90088 -0.00044 0.00000 0.00123 0.00123 1.90211 A31 1.94390 0.00071 0.00000 0.00230 0.00230 1.94620 A32 1.91260 0.00012 0.00000 0.00063 0.00063 1.91323 A33 1.91612 -0.00029 0.00000 -0.00207 -0.00207 1.91405 A34 1.86737 -0.00003 0.00000 0.00057 0.00056 1.86794 D1 1.88495 0.00087 0.00000 0.00000 0.00000 1.88496 D2 -1.35567 0.00156 0.00000 0.02676 0.02670 -1.32897 D3 -0.15964 0.00036 0.00000 0.02877 0.02879 -0.13085 D4 1.93808 0.00019 0.00000 0.02876 0.02878 1.96686 D5 -2.28969 0.00031 0.00000 0.03159 0.03161 -2.25809 D6 3.08467 -0.00024 0.00000 0.00138 0.00136 3.08603 D7 -1.10079 -0.00041 0.00000 0.00137 0.00135 -1.09944 D8 0.95462 -0.00030 0.00000 0.00420 0.00418 0.95880 D9 -3.12579 0.00002 0.00000 0.01869 0.01869 -3.10710 D10 1.04692 0.00010 0.00000 0.01886 0.01886 1.06578 D11 -1.02175 -0.00008 0.00000 0.01712 0.01712 -1.00462 D12 3.13098 -0.00005 0.00000 0.00043 0.00043 3.13141 D13 0.99883 -0.00006 0.00000 0.00005 0.00005 0.99889 D14 -1.01885 -0.00005 0.00000 0.00013 0.00013 -1.01873 D15 -1.04321 0.00006 0.00000 0.00191 0.00191 -1.04130 D16 3.10783 0.00005 0.00000 0.00153 0.00153 3.10936 D17 1.09014 0.00006 0.00000 0.00160 0.00160 1.09174 D18 1.04493 -0.00001 0.00000 0.00167 0.00167 1.04660 D19 -1.08722 -0.00001 0.00000 0.00129 0.00129 -1.08593 D20 -3.10491 -0.00001 0.00000 0.00137 0.00137 -3.10354 D21 3.14116 0.00000 0.00000 0.00006 0.00006 3.14122 D22 -1.01093 0.00000 0.00000 -0.00000 -0.00000 -1.01093 D23 1.01180 0.00000 0.00000 0.00001 0.00001 1.01181 D24 -1.04580 0.00000 0.00000 0.00006 0.00006 -1.04574 D25 1.08530 -0.00000 0.00000 -0.00000 -0.00000 1.08530 D26 3.10803 -0.00000 0.00000 0.00001 0.00001 3.10804 D27 1.04526 0.00000 0.00000 0.00004 0.00004 1.04530 D28 -3.10682 -0.00000 0.00000 -0.00002 -0.00002 -3.10684 D29 -1.08409 -0.00000 0.00000 -0.00001 -0.00001 -1.08410 D30 -3.13928 -0.00001 0.00000 -0.00027 -0.00027 -3.13954 D31 -1.02404 0.00001 0.00000 0.00012 0.00012 -1.02392 D32 1.02501 0.00000 0.00000 0.00020 0.00020 1.02521 D33 1.01413 -0.00001 0.00000 -0.00020 -0.00020 1.01393 D34 3.12937 0.00001 0.00000 0.00019 0.00019 3.12955 D35 -1.10477 0.00000 0.00000 0.00027 0.00027 -1.10450 D36 -1.01037 -0.00001 0.00000 -0.00022 -0.00022 -1.01059 D37 1.10487 0.00001 0.00000 0.00016 0.00016 1.10503 D38 -3.12927 0.00000 0.00000 0.00025 0.00025 -3.12903 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.089485 0.001800 NO RMS Displacement 0.021696 0.001200 NO Predicted change in Energy=-4.747056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.407867 -1.760670 0.906164 2 6 0 0.045583 -0.803550 1.478355 3 8 0 1.292357 -0.853721 2.064425 4 6 0 2.359005 -0.125288 1.434242 5 6 0 6.132824 0.100464 2.432522 6 6 0 4.848423 0.349936 1.635444 7 6 0 3.632503 -0.372754 2.229776 8 6 0 -0.703047 0.491478 1.708631 9 1 0 -1.651030 0.474901 1.169261 10 1 0 -0.892297 0.607925 2.782093 11 1 0 -0.113481 1.357992 1.391149 12 1 0 2.126319 0.949831 1.405575 13 1 0 2.472423 -0.476363 0.399228 14 1 0 3.815283 -1.454049 2.265598 15 1 0 3.468295 -0.046240 3.265043 16 1 0 4.649212 1.430227 1.593110 17 1 0 4.995063 0.024969 0.595812 18 1 0 6.984876 0.626437 1.987870 19 1 0 6.029792 0.446335 3.468128 20 1 0 6.378146 -0.967861 2.462906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203785 0.000000 3 O 2.248308 1.378565 0.000000 4 C 3.257134 2.411204 1.437179 0.000000 5 C 6.969521 6.227534 4.947331 3.910145 0.000000 6 C 5.710962 4.941910 3.778679 2.542345 1.532075 7 C 4.472455 3.690015 2.394776 1.521812 2.552772 8 C 2.408995 1.513464 2.432651 3.135579 6.885205 9 H 2.571468 2.146735 3.351131 4.063351 7.894581 10 H 3.060069 2.138133 2.724733 3.595173 7.052095 11 H 3.169846 2.169140 2.705800 2.883603 6.456173 12 H 3.744106 2.721967 2.093412 1.100384 4.222336 13 H 3.194135 2.676026 2.075533 1.098805 4.226766 14 H 4.447143 3.905578 2.601158 2.139510 2.795598 15 H 4.850589 3.934556 2.613086 2.142103 2.795412 16 H 6.018951 5.118235 4.087424 2.773069 2.161940 17 H 5.698814 5.095358 4.079087 2.770260 2.161874 18 H 7.843534 7.103398 5.882304 4.719140 1.095608 19 H 7.271724 6.429009 5.109189 4.235341 1.096687 20 H 7.007280 6.410748 5.102653 4.233388 1.096551 6 7 8 9 10 6 C 0.000000 7 C 1.534266 0.000000 8 C 5.553757 4.451459 0.000000 9 H 6.517348 5.455175 1.090809 0.000000 10 H 5.859798 4.662682 1.096219 1.787344 0.000000 11 H 5.069157 4.210840 1.095093 1.786936 1.761783 12 H 2.796884 2.167286 2.882230 3.814416 3.335228 13 H 2.802923 2.169661 3.568595 4.301246 4.263223 14 H 2.172288 1.097220 4.950819 5.899439 5.165251 15 H 2.171935 1.097886 4.484603 5.556202 4.435757 16 H 1.099321 2.165591 5.435189 6.386340 5.726970 17 H 1.099064 2.164392 5.824471 6.685943 6.307192 18 H 2.182909 3.506467 7.694177 8.675941 7.917133 19 H 2.182580 2.819825 6.959094 8.017519 6.957878 20 H 2.182048 2.819053 7.269244 8.259706 7.446095 11 12 13 14 15 11 H 0.000000 12 H 2.276733 0.000000 13 H 3.321997 1.779481 0.000000 14 H 4.909932 3.061189 2.498496 0.000000 15 H 4.279308 2.500136 3.064256 1.761027 0.000000 16 H 4.767521 2.575061 3.130312 3.076805 2.523862 17 H 5.339170 3.121022 2.579475 2.523403 3.075855 18 H 7.160861 4.904001 4.909398 3.801563 3.801317 19 H 6.548646 4.443504 4.787942 3.156198 2.616321 20 H 6.978502 4.782627 4.444661 2.616023 3.155954 16 17 18 19 20 16 H 0.000000 17 H 1.757546 0.000000 18 H 2.501448 2.501789 0.000000 19 H 2.527793 3.081949 1.770815 0.000000 20 H 3.081653 2.526790 1.770753 1.769681 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4246615 0.6987594 0.6667376 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2507898207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000578 -0.025423 0.008397 Rot= 0.999994 0.003448 -0.000238 -0.000092 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314156896 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000639810 -0.000466826 0.001246814 2 6 0.000831058 0.001130682 -0.001455496 3 8 0.000069175 -0.001693286 -0.000404774 4 6 -0.000273661 0.000997277 0.000626955 5 6 0.000038047 -0.000006433 0.000019970 6 6 -0.000040848 0.000014685 -0.000012049 7 6 -0.000010479 0.000005544 -0.000010628 8 6 0.000010017 -0.000008934 0.000009916 9 1 -0.000011733 0.000005263 0.000005528 10 1 -0.000006525 0.000001823 -0.000016923 11 1 0.000018778 0.000004842 -0.000020891 12 1 0.000008693 0.000016820 0.000001164 13 1 0.000000854 0.000009249 0.000007438 14 1 -0.000002669 0.000000057 0.000000931 15 1 0.000002511 -0.000002461 0.000004296 16 1 -0.000000310 -0.000003099 -0.000002804 17 1 0.000004767 -0.000002896 0.000007459 18 1 0.000000958 -0.000000051 -0.000001110 19 1 -0.000000813 -0.000001864 -0.000008381 20 1 0.000001990 -0.000000390 0.000002587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693286 RMS 0.000423759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822696 RMS 0.000243481 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.85D-05 DEPred=-4.75D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 5.5848D-01 2.0265D-01 Trust test= 1.02D+00 RLast= 6.76D-02 DXMaxT set to 3.32D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00223 0.00237 0.00253 0.00317 Eigenvalues --- 0.03528 0.03754 0.04025 0.04160 0.04632 Eigenvalues --- 0.05179 0.05422 0.05467 0.06216 0.06442 Eigenvalues --- 0.06531 0.07990 0.08343 0.10754 0.11199 Eigenvalues --- 0.12756 0.13269 0.13810 0.14540 0.15001 Eigenvalues --- 0.15258 0.16073 0.16558 0.16951 0.18195 Eigenvalues --- 0.21006 0.22268 0.24564 0.25825 0.29035 Eigenvalues --- 0.29414 0.31662 0.33444 0.33651 0.34176 Eigenvalues --- 0.34445 0.34609 0.34780 0.34797 0.34839 Eigenvalues --- 0.34851 0.35005 0.35133 0.35236 0.35597 Eigenvalues --- 0.36637 0.44281 0.895991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.17254564D-07 EMin= 8.29323129D-04 Quartic linear search produced a step of 0.02734. Iteration 1 RMS(Cart)= 0.00476644 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27482 0.00002 0.00000 0.00004 0.00005 2.27487 R2 2.60511 -0.00006 -0.00005 -0.00011 -0.00016 2.60495 R3 2.86003 -0.00001 0.00003 -0.00004 -0.00001 2.86002 R4 2.71587 0.00004 -0.00000 0.00027 0.00026 2.71614 R5 2.87581 -0.00001 0.00000 -0.00001 -0.00001 2.87580 R6 2.07942 0.00001 -0.00002 0.00004 0.00002 2.07945 R7 2.07644 -0.00001 0.00000 -0.00006 -0.00006 2.07638 R8 2.89520 0.00004 -0.00000 0.00017 0.00016 2.89537 R9 2.07040 0.00000 -0.00000 0.00000 -0.00000 2.07040 R10 2.07244 -0.00001 -0.00000 -0.00003 -0.00003 2.07241 R11 2.07218 0.00000 -0.00000 -0.00001 -0.00001 2.07217 R12 2.89934 0.00000 -0.00000 0.00001 0.00001 2.89935 R13 2.07742 -0.00000 -0.00000 -0.00002 -0.00002 2.07740 R14 2.07693 -0.00001 0.00000 -0.00002 -0.00002 2.07691 R15 2.07345 -0.00000 -0.00000 -0.00001 -0.00001 2.07343 R16 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 R17 2.06133 0.00001 -0.00000 0.00001 0.00001 2.06134 R18 2.07155 -0.00002 -0.00000 -0.00011 -0.00011 2.07144 R19 2.06943 0.00002 -0.00001 0.00017 0.00016 2.06958 A1 2.11042 0.00008 -0.00014 0.00022 0.00007 2.11049 A2 2.17285 -0.00008 0.00002 0.00003 0.00004 2.17289 A3 1.99744 -0.00004 0.00018 -0.00017 0.00001 1.99745 A4 2.05598 -0.00006 0.00021 -0.00034 -0.00013 2.05585 A5 1.88540 -0.00002 -0.00003 -0.00015 -0.00018 1.88522 A6 1.92804 0.00001 0.00006 -0.00003 0.00002 1.92806 A7 1.90466 0.00001 -0.00000 0.00009 0.00008 1.90474 A8 1.92778 -0.00000 -0.00002 -0.00003 -0.00005 1.92774 A9 1.93272 0.00000 -0.00002 0.00001 -0.00001 1.93271 A10 1.88542 -0.00000 0.00001 0.00012 0.00013 1.88555 A11 1.94191 0.00000 0.00000 -0.00004 -0.00004 1.94187 A12 1.94032 -0.00000 -0.00000 0.00000 0.00000 1.94032 A13 1.93972 0.00000 -0.00000 -0.00001 -0.00001 1.93971 A14 1.88063 0.00000 -0.00000 0.00002 0.00002 1.88066 A15 1.88071 -0.00000 0.00000 0.00003 0.00003 1.88073 A16 1.87770 -0.00000 -0.00000 0.00001 0.00001 1.87771 A17 1.96726 0.00001 -0.00000 0.00007 0.00007 1.96733 A18 1.90918 -0.00000 -0.00000 0.00002 0.00002 1.90920 A19 1.90935 -0.00001 0.00000 -0.00012 -0.00012 1.90923 A20 1.91154 -0.00000 0.00000 0.00001 0.00001 1.91155 A21 1.91016 -0.00000 0.00000 -0.00001 -0.00001 1.91015 A22 1.85283 0.00000 -0.00000 0.00003 0.00003 1.85286 A23 1.96503 0.00001 -0.00000 0.00003 0.00003 1.96506 A24 1.89307 -0.00000 0.00001 -0.00001 -0.00000 1.89306 A25 1.89591 0.00000 -0.00001 -0.00004 -0.00004 1.89586 A26 1.92285 0.00000 0.00001 0.00007 0.00007 1.92292 A27 1.92168 -0.00000 -0.00000 -0.00004 -0.00004 1.92164 A28 1.86212 -0.00000 -0.00000 -0.00001 -0.00001 1.86210 A29 1.91946 0.00001 -0.00007 0.00012 0.00005 1.91950 A30 1.90211 0.00001 0.00003 0.00077 0.00080 1.90291 A31 1.94620 -0.00003 0.00006 -0.00088 -0.00082 1.94539 A32 1.91323 -0.00001 0.00002 0.00036 0.00037 1.91361 A33 1.91405 0.00000 -0.00006 -0.00038 -0.00043 1.91361 A34 1.86794 0.00001 0.00002 0.00004 0.00006 1.86799 D1 1.88496 0.00182 0.00000 0.00000 -0.00000 1.88496 D2 -1.32897 0.00116 0.00073 0.00110 0.00182 -1.32714 D3 -0.13085 -0.00034 0.00079 0.00755 0.00834 -0.12252 D4 1.96686 -0.00034 0.00079 0.00853 0.00932 1.97618 D5 -2.25809 -0.00033 0.00086 0.00854 0.00941 -2.24868 D6 3.08603 0.00034 0.00004 0.00640 0.00644 3.09247 D7 -1.09944 0.00034 0.00004 0.00738 0.00742 -1.09201 D8 0.95880 0.00035 0.00011 0.00739 0.00751 0.96631 D9 -3.10710 0.00000 0.00051 0.00476 0.00528 -3.10182 D10 1.06578 0.00001 0.00052 0.00491 0.00543 1.07121 D11 -1.00462 0.00000 0.00047 0.00474 0.00520 -0.99942 D12 3.13141 0.00000 0.00001 0.00090 0.00091 3.13233 D13 0.99889 -0.00000 0.00000 0.00080 0.00081 0.99969 D14 -1.01873 0.00000 0.00000 0.00084 0.00085 -1.01788 D15 -1.04130 0.00000 0.00005 0.00075 0.00080 -1.04050 D16 3.10936 0.00000 0.00004 0.00065 0.00070 3.11005 D17 1.09174 0.00000 0.00004 0.00069 0.00074 1.09248 D18 1.04660 -0.00000 0.00005 0.00088 0.00093 1.04753 D19 -1.08593 -0.00000 0.00004 0.00079 0.00082 -1.08511 D20 -3.10354 0.00000 0.00004 0.00083 0.00086 -3.10268 D21 3.14122 -0.00000 0.00000 -0.00004 -0.00004 3.14118 D22 -1.01093 0.00000 -0.00000 0.00004 0.00004 -1.01089 D23 1.01181 -0.00000 0.00000 0.00001 0.00001 1.01183 D24 -1.04574 -0.00000 0.00000 -0.00004 -0.00004 -1.04578 D25 1.08530 0.00000 -0.00000 0.00004 0.00004 1.08534 D26 3.10804 -0.00000 0.00000 0.00002 0.00002 3.10805 D27 1.04530 -0.00000 0.00000 -0.00004 -0.00004 1.04527 D28 -3.10684 0.00000 -0.00000 0.00004 0.00004 -3.10680 D29 -1.08410 -0.00000 -0.00000 0.00002 0.00002 -1.08409 D30 -3.13954 0.00000 -0.00001 -0.00011 -0.00012 -3.13966 D31 -1.02392 0.00000 0.00000 -0.00006 -0.00005 -1.02397 D32 1.02521 0.00000 0.00001 -0.00006 -0.00005 1.02515 D33 1.01393 0.00000 -0.00001 -0.00019 -0.00020 1.01373 D34 3.12955 -0.00000 0.00001 -0.00014 -0.00013 3.12942 D35 -1.10450 -0.00000 0.00001 -0.00014 -0.00013 -1.10464 D36 -1.01059 -0.00000 -0.00001 -0.00023 -0.00023 -1.01083 D37 1.10503 -0.00000 0.00000 -0.00017 -0.00017 1.10486 D38 -3.12903 -0.00000 0.00001 -0.00018 -0.00017 -3.12920 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.024522 0.001800 NO RMS Displacement 0.004768 0.001200 NO Predicted change in Energy=-2.603756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.405505 -1.763345 0.909241 2 6 0 0.045932 -0.804549 1.480266 3 8 0 1.292030 -0.851798 2.067821 4 6 0 2.358299 -0.122769 1.437368 5 6 0 6.133632 0.098844 2.431375 6 6 0 4.848188 0.350939 1.636642 7 6 0 3.632765 -0.373005 2.230474 8 6 0 -0.703890 0.490712 1.705264 9 1 0 -1.654227 0.469005 1.170232 10 1 0 -0.888110 0.615207 2.778636 11 1 0 -0.116941 1.355533 1.378172 12 1 0 2.126459 0.952615 1.411461 13 1 0 2.469883 -0.471740 0.401475 14 1 0 3.815125 -1.454468 2.263011 15 1 0 3.470040 -0.049356 3.266872 16 1 0 4.649276 1.431397 1.597510 17 1 0 4.993469 0.028747 0.595965 18 1 0 6.985240 0.625786 1.987019 19 1 0 6.032080 0.441881 3.468053 20 1 0 6.378638 -0.969638 2.458477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203809 0.000000 3 O 2.248299 1.378482 0.000000 4 C 3.257149 2.411162 1.437319 0.000000 5 C 6.967421 6.227424 4.947424 3.910281 0.000000 6 C 5.709693 4.941787 3.778724 2.542372 1.532162 7 C 4.470607 3.689771 2.394732 1.521808 2.552908 8 C 2.409037 1.513459 2.432586 3.134506 6.887125 9 H 2.571149 2.146766 3.351212 4.064717 7.897990 10 H 3.063503 2.138669 2.722200 3.589259 7.049261 11 H 3.167106 2.168618 2.707974 2.883694 6.462056 12 H 3.746933 2.724142 2.093559 1.100396 4.222154 13 H 3.192793 2.673965 2.075691 1.098775 4.227187 14 H 4.443177 3.904088 2.601407 2.139498 2.795818 15 H 4.849334 3.935326 2.612540 2.142065 2.795485 16 H 6.019211 5.118982 4.087209 2.773022 2.162023 17 H 5.697250 5.094554 4.079506 2.770385 2.161855 18 H 7.841726 7.103284 5.882383 4.719219 1.095607 19 H 7.270010 6.429529 5.109044 4.235466 1.096671 20 H 7.003906 6.409939 5.102948 4.233553 1.096547 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.554260 4.452912 0.000000 9 H 6.520190 5.457598 1.090813 0.000000 10 H 5.854836 4.659974 1.096159 1.787533 0.000000 11 H 5.072329 4.215988 1.095177 1.786734 1.761841 12 H 2.796521 2.167258 2.882802 3.819117 3.327257 13 H 2.803350 2.169627 3.563568 4.299334 4.255405 14 H 2.172337 1.097212 4.951394 5.899808 5.164286 15 H 2.171906 1.097884 4.489096 5.560820 4.435481 16 H 1.099312 2.165596 5.436256 6.390846 5.720478 17 H 1.099055 2.164380 5.822701 6.686962 6.300870 18 H 2.182956 3.506557 7.695475 8.679407 7.913053 19 H 2.182645 2.819992 6.962980 8.022471 6.956606 20 H 2.182112 2.819180 7.270636 8.261731 7.444452 11 12 13 14 15 11 H 0.000000 12 H 2.279538 0.000000 13 H 3.314291 1.779550 0.000000 14 H 4.913266 3.061173 2.498149 0.000000 15 H 4.290377 2.500342 3.064184 1.761011 0.000000 16 H 4.771864 2.574578 3.130844 3.076835 2.523885 17 H 5.337461 3.120626 2.580077 2.523383 3.075822 18 H 7.165486 4.903655 4.909884 3.801743 3.801377 19 H 6.558416 4.443456 4.788303 3.156446 2.616454 20 H 6.983267 4.782502 4.444943 2.616269 3.156004 16 17 18 19 20 16 H 0.000000 17 H 1.757552 0.000000 18 H 2.501491 2.501727 0.000000 19 H 2.527889 3.081929 1.770818 0.000000 20 H 3.081709 2.526741 1.770766 1.769670 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4237438 0.6988473 0.6667528 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2537746873 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000401 -0.003875 0.000989 Rot= 1.000000 0.000535 0.000009 -0.000019 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314157216 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000640987 -0.000473584 0.001318592 2 6 0.000812438 0.001183452 -0.001583145 3 8 0.000137372 -0.001712030 -0.000412986 4 6 -0.000303148 0.000996397 0.000680933 5 6 -0.000002629 -0.000001071 -0.000001137 6 6 -0.000006336 -0.000004342 -0.000001881 7 6 0.000001562 0.000008809 -0.000001471 8 6 0.000001191 0.000008402 0.000005897 9 1 -0.000001818 -0.000003402 -0.000000091 10 1 -0.000001511 -0.000000526 -0.000001768 11 1 0.000001827 -0.000004736 -0.000004077 12 1 -0.000001656 0.000001633 0.000002005 13 1 0.000001141 0.000001881 -0.000004604 14 1 0.000000935 -0.000000547 0.000001039 15 1 -0.000001321 -0.000000903 0.000004762 16 1 0.000001041 0.000000486 -0.000000682 17 1 0.000001705 0.000000521 -0.000001708 18 1 0.000000065 -0.000001047 -0.000000476 19 1 -0.000001915 0.000001851 -0.000000376 20 1 0.000002045 -0.000001244 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712030 RMS 0.000439887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860355 RMS 0.000248111 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.20D-07 DEPred=-2.60D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.22D-02 DXMaxT set to 3.32D-01 ITU= 0 1 0 Eigenvalues --- 0.00067 0.00224 0.00236 0.00253 0.00312 Eigenvalues --- 0.03528 0.03851 0.04023 0.04159 0.04631 Eigenvalues --- 0.05181 0.05422 0.05467 0.06214 0.06437 Eigenvalues --- 0.06537 0.07990 0.08340 0.10757 0.11201 Eigenvalues --- 0.12759 0.13271 0.13815 0.14539 0.14995 Eigenvalues --- 0.15273 0.16068 0.16541 0.16750 0.18150 Eigenvalues --- 0.21014 0.22151 0.24597 0.25857 0.29010 Eigenvalues --- 0.29413 0.31717 0.33528 0.33700 0.34172 Eigenvalues --- 0.34443 0.34661 0.34781 0.34801 0.34839 Eigenvalues --- 0.34851 0.35003 0.35127 0.35223 0.35596 Eigenvalues --- 0.37123 0.43928 0.896731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.69986264D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22938 -0.22938 Iteration 1 RMS(Cart)= 0.00110919 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27487 -0.00001 0.00001 -0.00001 -0.00000 2.27487 R2 2.60495 -0.00002 -0.00004 0.00001 -0.00003 2.60493 R3 2.86002 -0.00000 -0.00000 0.00001 0.00001 2.86003 R4 2.71614 -0.00002 0.00006 -0.00006 0.00000 2.71614 R5 2.87580 -0.00000 -0.00000 -0.00001 -0.00001 2.87579 R6 2.07945 0.00000 0.00001 0.00000 0.00001 2.07945 R7 2.07638 0.00000 -0.00001 0.00002 0.00000 2.07639 R8 2.89537 -0.00000 0.00004 -0.00002 0.00001 2.89538 R9 2.07040 -0.00000 -0.00000 -0.00000 -0.00000 2.07040 R10 2.07241 0.00000 -0.00001 0.00001 -0.00000 2.07241 R11 2.07217 0.00000 -0.00000 0.00000 0.00000 2.07218 R12 2.89935 -0.00001 0.00000 -0.00002 -0.00002 2.89933 R13 2.07740 0.00000 -0.00000 0.00000 -0.00000 2.07740 R14 2.07691 0.00000 -0.00000 0.00001 0.00000 2.07692 R15 2.07343 0.00000 -0.00000 0.00001 0.00000 2.07343 R16 2.07470 0.00000 -0.00000 0.00001 0.00001 2.07471 R17 2.06134 0.00000 0.00000 0.00000 0.00000 2.06134 R18 2.07144 -0.00000 -0.00003 0.00000 -0.00002 2.07141 R19 2.06958 -0.00000 0.00004 -0.00002 0.00002 2.06961 A1 2.11049 0.00004 0.00002 0.00001 0.00002 2.11052 A2 2.17289 -0.00007 0.00001 -0.00002 -0.00001 2.17288 A3 1.99745 -0.00002 0.00000 0.00001 0.00001 1.99746 A4 2.05585 -0.00004 -0.00003 -0.00016 -0.00019 2.05566 A5 1.88522 -0.00000 -0.00004 0.00001 -0.00003 1.88520 A6 1.92806 -0.00000 0.00001 -0.00003 -0.00002 1.92804 A7 1.90474 0.00000 0.00002 0.00004 0.00005 1.90480 A8 1.92774 0.00000 -0.00001 -0.00000 -0.00001 1.92773 A9 1.93271 0.00000 -0.00000 -0.00001 -0.00001 1.93270 A10 1.88555 -0.00000 0.00003 -0.00001 0.00002 1.88557 A11 1.94187 0.00000 -0.00001 0.00001 0.00000 1.94188 A12 1.94032 -0.00000 0.00000 -0.00002 -0.00002 1.94030 A13 1.93971 0.00000 -0.00000 0.00002 0.00001 1.93972 A14 1.88066 0.00000 0.00001 -0.00000 0.00000 1.88066 A15 1.88073 -0.00000 0.00001 -0.00001 -0.00000 1.88073 A16 1.87771 0.00000 0.00000 0.00000 0.00000 1.87771 A17 1.96733 -0.00001 0.00002 -0.00004 -0.00003 1.96731 A18 1.90920 0.00000 0.00000 -0.00001 -0.00001 1.90919 A19 1.90923 0.00000 -0.00003 0.00003 -0.00000 1.90923 A20 1.91155 0.00000 0.00000 0.00001 0.00002 1.91156 A21 1.91015 0.00000 -0.00000 0.00002 0.00002 1.91017 A22 1.85286 -0.00000 0.00001 -0.00001 0.00000 1.85286 A23 1.96506 -0.00000 0.00001 0.00001 0.00001 1.96507 A24 1.89306 0.00000 -0.00000 -0.00001 -0.00001 1.89305 A25 1.89586 -0.00000 -0.00001 0.00001 0.00000 1.89587 A26 1.92292 -0.00000 0.00002 -0.00003 -0.00001 1.92290 A27 1.92164 0.00000 -0.00001 0.00003 0.00002 1.92166 A28 1.86210 -0.00000 -0.00000 -0.00001 -0.00002 1.86209 A29 1.91950 -0.00000 0.00001 -0.00004 -0.00003 1.91948 A30 1.90291 0.00000 0.00018 -0.00002 0.00016 1.90307 A31 1.94539 -0.00001 -0.00019 0.00001 -0.00018 1.94521 A32 1.91361 -0.00000 0.00009 0.00001 0.00009 1.91370 A33 1.91361 0.00000 -0.00010 0.00001 -0.00008 1.91353 A34 1.86799 0.00000 0.00001 0.00003 0.00004 1.86804 D1 1.88496 0.00186 -0.00000 0.00000 -0.00000 1.88496 D2 -1.32714 0.00115 0.00042 -0.00015 0.00027 -1.32687 D3 -0.12252 -0.00037 0.00191 -0.00007 0.00185 -0.12067 D4 1.97618 -0.00037 0.00214 -0.00010 0.00204 1.97823 D5 -2.24868 -0.00036 0.00216 -0.00006 0.00209 -2.24658 D6 3.09247 0.00037 0.00148 0.00009 0.00156 3.09404 D7 -1.09201 0.00037 0.00170 0.00006 0.00176 -1.09025 D8 0.96631 0.00037 0.00172 0.00009 0.00181 0.96812 D9 -3.10182 0.00000 0.00121 0.00013 0.00134 -3.10048 D10 1.07121 0.00000 0.00125 0.00014 0.00138 1.07259 D11 -0.99942 0.00000 0.00119 0.00015 0.00134 -0.99808 D12 3.13233 -0.00000 0.00021 -0.00020 0.00001 3.13233 D13 0.99969 0.00000 0.00018 -0.00016 0.00002 0.99971 D14 -1.01788 0.00000 0.00019 -0.00015 0.00004 -1.01783 D15 -1.04050 -0.00000 0.00018 -0.00023 -0.00004 -1.04054 D16 3.11005 -0.00000 0.00016 -0.00019 -0.00003 3.11002 D17 1.09248 -0.00000 0.00017 -0.00018 -0.00001 1.09247 D18 1.04753 -0.00000 0.00021 -0.00025 -0.00004 1.04749 D19 -1.08511 -0.00000 0.00019 -0.00021 -0.00002 -1.08513 D20 -3.10268 0.00000 0.00020 -0.00020 0.00000 -3.10268 D21 3.14118 0.00000 -0.00001 -0.00004 -0.00005 3.14113 D22 -1.01089 0.00000 0.00001 -0.00006 -0.00006 -1.01095 D23 1.01183 -0.00000 0.00000 -0.00006 -0.00006 1.01177 D24 -1.04578 -0.00000 -0.00001 -0.00005 -0.00006 -1.04584 D25 1.08534 -0.00000 0.00001 -0.00007 -0.00006 1.08528 D26 3.10805 -0.00000 0.00000 -0.00007 -0.00007 3.10799 D27 1.04527 0.00000 -0.00001 -0.00005 -0.00006 1.04521 D28 -3.10680 -0.00000 0.00001 -0.00007 -0.00006 -3.10686 D29 -1.08409 -0.00000 0.00000 -0.00007 -0.00007 -1.08415 D30 -3.13966 0.00000 -0.00003 0.00002 -0.00001 -3.13967 D31 -1.02397 -0.00000 -0.00001 -0.00001 -0.00002 -1.02399 D32 1.02515 -0.00000 -0.00001 -0.00002 -0.00004 1.02512 D33 1.01373 0.00000 -0.00005 0.00005 0.00001 1.01374 D34 3.12942 0.00000 -0.00003 0.00003 -0.00000 3.12942 D35 -1.10464 0.00000 -0.00003 0.00001 -0.00002 -1.10466 D36 -1.01083 -0.00000 -0.00005 0.00004 -0.00001 -1.01084 D37 1.10486 -0.00000 -0.00004 0.00001 -0.00003 1.10484 D38 -3.12920 -0.00000 -0.00004 -0.00000 -0.00004 -3.12924 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005417 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-1.529142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.404734 -1.763915 0.909757 2 6 0 0.046139 -0.804749 1.480603 3 8 0 1.291983 -0.851329 2.068717 4 6 0 2.358097 -0.122091 1.438242 5 6 0 6.133807 0.098389 2.431027 6 6 0 4.848128 0.351139 1.636867 7 6 0 3.632820 -0.372953 2.230728 8 6 0 -0.704096 0.490479 1.704444 9 1 0 -1.654902 0.467534 1.170294 10 1 0 -0.887307 0.616664 2.777779 11 1 0 -0.117805 1.354983 1.375306 12 1 0 2.126386 0.953342 1.413071 13 1 0 2.469268 -0.470466 0.402102 14 1 0 3.815038 -1.454462 2.262572 15 1 0 3.470518 -0.049898 3.267381 16 1 0 4.649384 1.431652 1.598416 17 1 0 4.993008 0.029514 0.595957 18 1 0 6.985362 0.625399 1.986652 19 1 0 6.032659 0.440920 3.467912 20 1 0 6.378630 -0.970152 2.457505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203807 0.000000 3 O 2.248299 1.378468 0.000000 4 C 3.257011 2.411010 1.437319 0.000000 5 C 6.966703 6.227252 4.947372 3.910271 0.000000 6 C 5.709177 4.941619 3.778703 2.542372 1.532169 7 C 4.470076 3.689636 2.394705 1.521803 2.552884 8 C 2.409033 1.513464 2.432586 3.134188 6.887566 9 H 2.571024 2.146750 3.351223 4.064925 7.898715 10 H 3.064235 2.138785 2.721594 3.587864 7.048751 11 H 3.166479 2.168504 2.708529 2.883713 6.463453 12 H 3.747449 2.724495 2.093547 1.100400 4.222156 13 H 3.192274 2.673287 2.075732 1.098777 4.227172 14 H 4.442111 3.903614 2.601376 2.139487 2.795784 15 H 4.849106 3.935574 2.612490 2.142065 2.795458 16 H 6.019137 5.119105 4.087216 2.773044 2.162023 17 H 5.696533 5.094125 4.079522 2.770413 2.161862 18 H 7.841048 7.103114 5.882349 4.719224 1.095607 19 H 7.269490 6.429581 5.108979 4.235440 1.096671 20 H 7.002829 6.409535 5.102868 4.233531 1.096549 6 7 8 9 10 6 C 0.000000 7 C 1.534260 0.000000 8 C 5.554384 4.453238 0.000000 9 H 6.520785 5.458108 1.090814 0.000000 10 H 5.853837 4.659416 1.096146 1.787582 0.000000 11 H 5.073126 4.217190 1.095188 1.786691 1.761868 12 H 2.796536 2.167248 2.882840 3.820090 3.325376 13 H 2.803329 2.169616 3.562268 4.298691 4.253503 14 H 2.172320 1.097214 4.951452 5.899778 5.164015 15 H 2.171916 1.097888 4.490231 5.561963 4.435612 16 H 1.099312 2.165599 5.436616 6.391935 5.719270 17 H 1.099056 2.164386 5.822219 6.687035 6.299460 18 H 2.182965 3.506539 7.695817 8.680180 7.912324 19 H 2.182636 2.819972 6.963917 8.023612 6.956515 20 H 2.182130 2.819139 7.270870 8.262051 7.444085 11 12 13 14 15 11 H 0.000000 12 H 2.280160 0.000000 13 H 3.312452 1.779567 0.000000 14 H 4.914008 3.061162 2.498138 0.000000 15 H 4.292982 2.500329 3.064181 1.761004 0.000000 16 H 4.773023 2.574617 3.130835 3.076831 2.523918 17 H 5.337102 3.120682 2.580083 2.523371 3.075840 18 H 7.166660 4.903691 4.909870 3.801697 3.801371 19 H 6.560695 4.443413 4.788275 3.156448 2.616426 20 H 6.984345 4.782494 4.444938 2.616211 3.155929 16 17 18 19 20 16 H 0.000000 17 H 1.757553 0.000000 18 H 2.501512 2.501716 0.000000 19 H 2.527848 3.081923 1.770820 0.000000 20 H 3.081718 2.526784 1.770765 1.769673 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4234429 0.6988910 0.6667817 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2580215348 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000176 -0.000803 0.000188 Rot= 1.000000 0.000110 0.000006 -0.000007 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314157233 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000640293 -0.000481995 0.001322330 2 6 0.000792029 0.001191699 -0.001582912 3 8 0.000141200 -0.001717717 -0.000423325 4 6 -0.000292896 0.001006328 0.000687668 5 6 -0.000004246 0.000000601 -0.000002506 6 6 0.000001624 -0.000002629 0.000001282 7 6 0.000001744 0.000002761 -0.000000275 8 6 0.000000235 0.000004926 -0.000000474 9 1 0.000000512 -0.000002338 -0.000000731 10 1 0.000000497 -0.000000044 0.000000574 11 1 -0.000000772 -0.000001635 -0.000000050 12 1 -0.000000625 -0.000000619 0.000000141 13 1 0.000000325 -0.000000637 -0.000002393 14 1 0.000000086 -0.000000003 0.000000556 15 1 -0.000000376 0.000000409 0.000001741 16 1 0.000000561 0.000000590 -0.000000876 17 1 0.000000247 -0.000000328 -0.000000958 18 1 0.000000189 -0.000000303 -0.000000367 19 1 -0.000000609 0.000001272 0.000000040 20 1 0.000000567 -0.000000338 0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717717 RMS 0.000440929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863522 RMS 0.000248473 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-08 DEPred=-1.53D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.15D-03 DXMaxT set to 3.32D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00068 0.00223 0.00235 0.00252 0.00307 Eigenvalues --- 0.03522 0.03759 0.04020 0.04157 0.04626 Eigenvalues --- 0.05177 0.05422 0.05467 0.06215 0.06417 Eigenvalues --- 0.06532 0.07990 0.08336 0.10755 0.11202 Eigenvalues --- 0.12745 0.13274 0.13839 0.14538 0.14991 Eigenvalues --- 0.15144 0.15736 0.16305 0.16603 0.18024 Eigenvalues --- 0.20994 0.22129 0.24503 0.25978 0.29049 Eigenvalues --- 0.29411 0.31792 0.33309 0.33860 0.34173 Eigenvalues --- 0.34449 0.34669 0.34782 0.34815 0.34842 Eigenvalues --- 0.34847 0.35008 0.35098 0.35309 0.35601 Eigenvalues --- 0.36877 0.42877 0.895871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.48909967D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.08131 -0.08131 0.00000 Iteration 1 RMS(Cart)= 0.00012696 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27487 -0.00000 -0.00000 -0.00000 -0.00000 2.27486 R2 2.60493 -0.00000 -0.00000 0.00000 0.00000 2.60493 R3 2.86003 0.00000 0.00000 0.00000 0.00000 2.86004 R4 2.71614 -0.00001 0.00000 -0.00001 -0.00001 2.71613 R5 2.87579 -0.00000 -0.00000 0.00000 -0.00000 2.87579 R6 2.07945 -0.00000 0.00000 0.00000 0.00000 2.07946 R7 2.07639 0.00000 0.00000 0.00001 0.00001 2.07640 R8 2.89538 -0.00000 0.00000 -0.00001 -0.00001 2.89537 R9 2.07040 -0.00000 -0.00000 0.00000 0.00000 2.07040 R10 2.07241 0.00000 -0.00000 0.00000 0.00000 2.07241 R11 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R12 2.89933 -0.00000 -0.00000 -0.00000 -0.00001 2.89933 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 R15 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R16 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R17 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R18 2.07141 0.00000 -0.00000 0.00000 0.00000 2.07141 R19 2.06961 -0.00000 0.00000 -0.00001 -0.00000 2.06960 A1 2.11052 0.00004 0.00000 -0.00000 0.00000 2.11052 A2 2.17288 -0.00007 -0.00000 -0.00000 -0.00001 2.17287 A3 1.99746 -0.00001 0.00000 0.00000 0.00001 1.99746 A4 2.05566 -0.00001 -0.00002 -0.00004 -0.00006 2.05560 A5 1.88520 0.00000 -0.00000 0.00001 0.00000 1.88520 A6 1.92804 -0.00000 -0.00000 -0.00001 -0.00001 1.92803 A7 1.90480 0.00000 0.00000 0.00001 0.00001 1.90481 A8 1.92773 0.00000 -0.00000 -0.00000 -0.00000 1.92772 A9 1.93270 0.00000 -0.00000 -0.00000 -0.00000 1.93269 A10 1.88557 -0.00000 0.00000 -0.00000 -0.00000 1.88556 A11 1.94188 0.00000 0.00000 0.00001 0.00001 1.94188 A12 1.94030 -0.00000 -0.00000 -0.00001 -0.00001 1.94029 A13 1.93972 0.00000 0.00000 0.00000 0.00001 1.93973 A14 1.88066 0.00000 0.00000 -0.00000 -0.00000 1.88066 A15 1.88073 -0.00000 -0.00000 -0.00000 -0.00000 1.88073 A16 1.87771 0.00000 0.00000 -0.00000 0.00000 1.87771 A17 1.96731 -0.00000 -0.00000 -0.00001 -0.00001 1.96729 A18 1.90919 0.00000 -0.00000 -0.00000 -0.00000 1.90919 A19 1.90923 0.00000 -0.00000 0.00001 0.00001 1.90924 A20 1.91156 0.00000 0.00000 0.00001 0.00001 1.91157 A21 1.91017 0.00000 0.00000 0.00000 0.00001 1.91018 A22 1.85286 -0.00000 0.00000 -0.00000 -0.00000 1.85286 A23 1.96507 0.00000 0.00000 0.00001 0.00001 1.96508 A24 1.89305 -0.00000 -0.00000 -0.00001 -0.00001 1.89305 A25 1.89587 -0.00000 0.00000 0.00000 0.00000 1.89587 A26 1.92290 -0.00000 -0.00000 -0.00001 -0.00001 1.92290 A27 1.92166 0.00000 0.00000 0.00001 0.00001 1.92166 A28 1.86209 -0.00000 -0.00000 -0.00000 -0.00001 1.86208 A29 1.91948 -0.00000 -0.00000 -0.00002 -0.00002 1.91945 A30 1.90307 -0.00000 0.00001 -0.00001 0.00000 1.90307 A31 1.94521 0.00000 -0.00001 0.00001 -0.00000 1.94521 A32 1.91370 0.00000 0.00001 0.00001 0.00001 1.91371 A33 1.91353 0.00000 -0.00001 0.00001 0.00000 1.91353 A34 1.86804 0.00000 0.00000 0.00000 0.00001 1.86805 D1 1.88496 0.00186 -0.00000 0.00000 -0.00000 1.88496 D2 -1.32687 0.00115 0.00002 -0.00002 0.00000 -1.32687 D3 -0.12067 -0.00037 0.00015 -0.00003 0.00012 -0.12055 D4 1.97823 -0.00037 0.00017 -0.00005 0.00012 1.97835 D5 -2.24658 -0.00037 0.00017 -0.00004 0.00013 -2.24646 D6 3.09404 0.00037 0.00013 -0.00002 0.00011 3.09415 D7 -1.09025 0.00037 0.00014 -0.00003 0.00011 -1.09014 D8 0.96812 0.00037 0.00015 -0.00002 0.00012 0.96824 D9 -3.10048 0.00000 0.00011 0.00008 0.00019 -3.10029 D10 1.07259 0.00000 0.00011 0.00009 0.00020 1.07279 D11 -0.99808 0.00000 0.00011 0.00009 0.00020 -0.99788 D12 3.13233 -0.00000 0.00000 -0.00001 -0.00001 3.13232 D13 0.99971 0.00000 0.00000 -0.00000 -0.00000 0.99971 D14 -1.01783 0.00000 0.00000 0.00000 0.00001 -1.01783 D15 -1.04054 -0.00000 -0.00000 -0.00002 -0.00002 -1.04056 D16 3.11002 -0.00000 -0.00000 -0.00001 -0.00001 3.11001 D17 1.09247 0.00000 -0.00000 -0.00000 -0.00000 1.09247 D18 1.04749 -0.00000 -0.00000 -0.00002 -0.00003 1.04746 D19 -1.08513 -0.00000 -0.00000 -0.00002 -0.00002 -1.08515 D20 -3.10268 0.00000 0.00000 -0.00001 -0.00001 -3.10269 D21 3.14113 0.00000 -0.00000 -0.00000 -0.00001 3.14112 D22 -1.01095 0.00000 -0.00000 -0.00001 -0.00001 -1.01096 D23 1.01177 0.00000 -0.00000 -0.00001 -0.00001 1.01175 D24 -1.04584 0.00000 -0.00000 -0.00001 -0.00001 -1.04585 D25 1.08528 -0.00000 -0.00000 -0.00001 -0.00001 1.08526 D26 3.10799 -0.00000 -0.00001 -0.00001 -0.00001 3.10797 D27 1.04521 0.00000 -0.00000 -0.00001 -0.00001 1.04520 D28 -3.10686 -0.00000 -0.00001 -0.00001 -0.00001 -3.10688 D29 -1.08415 -0.00000 -0.00001 -0.00001 -0.00002 -1.08417 D30 -3.13967 0.00000 -0.00000 -0.00002 -0.00002 -3.13969 D31 -1.02399 -0.00000 -0.00000 -0.00002 -0.00003 -1.02402 D32 1.02512 -0.00000 -0.00000 -0.00003 -0.00003 1.02509 D33 1.01374 0.00000 0.00000 -0.00001 -0.00001 1.01373 D34 3.12942 0.00000 -0.00000 -0.00002 -0.00002 3.12940 D35 -1.10466 0.00000 -0.00000 -0.00002 -0.00002 -1.10468 D36 -1.01084 0.00000 -0.00000 -0.00001 -0.00001 -1.01086 D37 1.10484 -0.00000 -0.00000 -0.00002 -0.00002 1.10482 D38 -3.12924 -0.00000 -0.00000 -0.00002 -0.00003 -3.12926 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-5.339914D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3785 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5135 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5218 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1004 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0952 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.9236 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.4966 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 114.4458 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.7805 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.0139 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.4686 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1369 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4506 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.7354 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.035 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2614 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1709 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1378 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.754 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7579 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5851 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7183 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3887 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.391 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5245 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4447 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1611 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5904 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.464 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6251 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1743 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1028 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6896 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.9778 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.0378 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.4522 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.6469 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.6372 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0308 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.0 -DE/DX = 0.0019 ! ! D2 D(8,2,3,4) -76.0242 -DE/DX = 0.0012 ! ! D3 D(1,2,8,9) -6.9138 -DE/DX = -0.0004 ! ! D4 D(1,2,8,10) 113.3441 -DE/DX = -0.0004 ! ! D5 D(1,2,8,11) -128.7198 -DE/DX = -0.0004 ! ! D6 D(3,2,8,9) 177.2752 -DE/DX = 0.0004 ! ! D7 D(3,2,8,10) -62.4669 -DE/DX = 0.0004 ! ! D8 D(3,2,8,11) 55.4692 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -177.6447 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 61.4549 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -57.1857 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.4695 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2793 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.3176 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.6187 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.191 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.5941 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0167 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.1736 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7705 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9733 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.923 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9699 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9221 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1817 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0746 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.886 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0102 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1173 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.8901 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6705 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7349 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0828 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3023 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2922 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9171 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3025 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01459740 RMS(Int)= 0.00407060 Iteration 2 RMS(Cart)= 0.00015245 RMS(Int)= 0.00406872 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00406872 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406872 Iteration 1 RMS(Cart)= 0.00556956 RMS(Int)= 0.00155133 Iteration 2 RMS(Cart)= 0.00212380 RMS(Int)= 0.00172449 Iteration 3 RMS(Cart)= 0.00080934 RMS(Int)= 0.00186787 Iteration 4 RMS(Cart)= 0.00030836 RMS(Int)= 0.00193096 Iteration 5 RMS(Cart)= 0.00011747 RMS(Int)= 0.00195607 Iteration 6 RMS(Cart)= 0.00004475 RMS(Int)= 0.00196578 Iteration 7 RMS(Cart)= 0.00001705 RMS(Int)= 0.00196950 Iteration 8 RMS(Cart)= 0.00000649 RMS(Int)= 0.00197092 Iteration 9 RMS(Cart)= 0.00000247 RMS(Int)= 0.00197146 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00197167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.432552 -1.785424 0.956426 2 6 0 0.044497 -0.814774 1.485180 3 8 0 1.292512 -0.865092 2.068367 4 6 0 2.353328 -0.121608 1.445644 5 6 0 6.131549 0.099379 2.428675 6 6 0 4.842050 0.359013 1.642981 7 6 0 3.631883 -0.379377 2.229700 8 6 0 -0.688251 0.493970 1.687446 9 1 0 -1.647573 0.467933 1.168872 10 1 0 -0.853126 0.649426 2.759948 11 1 0 -0.098035 1.343313 1.327205 12 1 0 2.117024 0.953104 1.438055 13 1 0 2.462308 -0.453317 0.403803 14 1 0 3.818735 -1.460479 2.244045 15 1 0 3.471892 -0.073202 3.271834 16 1 0 4.638661 1.439154 1.622049 17 1 0 4.984614 0.054239 0.596685 18 1 0 6.979336 0.636831 1.989622 19 1 0 6.032605 0.425322 3.471115 20 1 0 6.380927 -0.968410 2.437681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203876 0.000000 3 O 2.249282 1.378470 0.000000 4 C 3.281577 2.410963 1.437318 0.000000 5 C 6.986231 6.227203 4.947353 3.910261 0.000000 6 C 5.735102 4.941578 3.778704 2.542376 1.532166 7 C 4.485290 3.689609 2.394703 1.521805 2.552867 8 C 2.407365 1.513487 2.432195 3.112652 6.871302 9 H 2.568856 2.146739 3.351141 4.053563 7.889086 10 H 3.059096 2.138843 2.715845 3.550104 7.014127 11 H 3.168338 2.168550 2.712931 2.858182 6.447350 12 H 3.772511 2.724515 2.093549 1.100410 4.222154 13 H 3.234210 2.673170 2.075754 1.098790 4.227163 14 H 4.453874 3.903547 2.601375 2.139495 2.795774 15 H 4.851546 3.935619 2.612492 2.142078 2.795439 16 H 6.046334 5.119108 4.087231 2.773056 2.162026 17 H 5.732317 5.094051 4.079538 2.770436 2.161871 18 H 7.865805 7.103070 5.882341 4.719225 1.095611 19 H 7.280750 6.429558 5.108948 4.235415 1.096681 20 H 7.020336 6.409462 5.102845 4.233528 1.096560 6 7 8 9 10 6 C 0.000000 7 C 1.534263 0.000000 8 C 5.532126 4.440758 0.000000 9 H 6.507830 5.451233 1.090824 0.000000 10 H 5.810938 4.631944 1.096181 1.787626 0.000000 11 H 5.047079 4.206477 1.095222 1.786736 1.761929 12 H 2.796553 2.167258 2.853518 3.805265 3.265182 13 H 2.803322 2.169625 3.531446 4.280789 4.214211 14 H 2.172326 1.097224 4.943945 5.895362 5.152101 15 H 2.171936 1.097899 4.487622 5.560953 4.414748 16 H 1.099323 2.165617 5.410512 6.376941 5.663763 17 H 1.099066 2.164404 5.793489 6.669666 6.254052 18 H 2.182964 3.506530 7.674868 8.667509 7.870262 19 H 2.182634 2.819950 6.953854 8.017934 6.925986 20 H 2.182141 2.819124 7.257732 8.254076 7.419756 11 12 13 14 15 11 H 0.000000 12 H 2.251897 0.000000 13 H 3.261274 1.779584 0.000000 14 H 4.903359 3.061180 2.498152 0.000000 15 H 4.304936 2.500343 3.064204 1.761018 0.000000 16 H 4.746832 2.574636 3.130828 3.076853 2.523957 17 H 5.294213 3.120727 2.580086 2.523379 3.075873 18 H 7.143325 4.903706 4.909866 3.801688 3.801365 19 H 6.559253 4.443384 4.788260 3.156448 2.616389 20 H 6.968082 4.782503 4.444947 2.616190 3.155898 16 17 18 19 20 16 H 0.000000 17 H 1.757568 0.000000 18 H 2.501518 2.501720 0.000000 19 H 2.527841 3.081937 1.770834 0.000000 20 H 3.081738 2.526810 1.770776 1.769690 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4387643 0.6990418 0.6659512 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2744294887 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008393 -0.037643 0.007572 Rot= 0.999989 0.004687 -0.000444 0.000145 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314340753 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000430932 -0.000329717 0.000862210 2 6 -0.000892754 0.000672988 0.001538400 3 8 0.000203797 -0.002579896 -0.002239174 4 6 -0.000197257 0.001552071 0.001006050 5 6 0.000003872 -0.000004060 0.000000974 6 6 0.000003753 0.000003640 0.000015053 7 6 0.000011705 -0.000036052 -0.000041159 8 6 0.000398676 0.000820250 -0.001092848 9 1 0.000080186 0.000023305 -0.000054233 10 1 0.000077790 -0.000221026 -0.000036858 11 1 -0.000394195 0.000198348 0.000017152 12 1 0.000215640 -0.000112568 -0.000013625 13 1 0.000064658 0.000008019 0.000036364 14 1 0.000008386 0.000009024 0.000018549 15 1 -0.000009981 -0.000000552 -0.000007906 16 1 -0.000000660 -0.000006963 -0.000000855 17 1 0.000002028 -0.000001088 -0.000001335 18 1 -0.000004151 -0.000002350 0.000001916 19 1 -0.000000258 -0.000001167 -0.000009485 20 1 -0.000002168 0.000007793 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579896 RMS 0.000608032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002105528 RMS 0.000392319 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00068 0.00223 0.00235 0.00252 0.00307 Eigenvalues --- 0.03522 0.03757 0.04020 0.04157 0.04626 Eigenvalues --- 0.05177 0.05422 0.05467 0.06215 0.06416 Eigenvalues --- 0.06532 0.07990 0.08336 0.10755 0.11201 Eigenvalues --- 0.12745 0.13274 0.13836 0.14538 0.14991 Eigenvalues --- 0.15143 0.15738 0.16304 0.16603 0.18024 Eigenvalues --- 0.20992 0.22123 0.24499 0.25978 0.29049 Eigenvalues --- 0.29411 0.31793 0.33308 0.33853 0.34171 Eigenvalues --- 0.34448 0.34669 0.34782 0.34815 0.34842 Eigenvalues --- 0.34847 0.35008 0.35098 0.35307 0.35601 Eigenvalues --- 0.36874 0.42883 0.895871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10380357D-04 EMin= 6.78654507D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03925162 RMS(Int)= 0.00072609 Iteration 2 RMS(Cart)= 0.00093380 RMS(Int)= 0.00002976 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002975 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000319 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27500 -0.00028 0.00000 0.00014 0.00014 2.27514 R2 2.60493 -0.00021 0.00000 -0.00214 -0.00214 2.60279 R3 2.86008 0.00047 0.00000 0.00096 0.00096 2.86103 R4 2.71614 0.00037 0.00000 0.00014 0.00014 2.71628 R5 2.87580 0.00000 0.00000 0.00015 0.00015 2.87595 R6 2.07947 -0.00016 0.00000 -0.00057 -0.00057 2.07890 R7 2.07641 -0.00003 0.00000 0.00001 0.00001 2.07643 R8 2.89537 -0.00000 0.00000 -0.00014 -0.00014 2.89524 R9 2.07041 -0.00001 0.00000 -0.00001 -0.00001 2.07039 R10 2.07243 -0.00001 0.00000 -0.00001 -0.00001 2.07241 R11 2.07220 -0.00001 0.00000 -0.00001 -0.00001 2.07218 R12 2.89934 -0.00000 0.00000 -0.00011 -0.00011 2.89923 R13 2.07742 -0.00001 0.00000 0.00000 0.00000 2.07742 R14 2.07693 0.00000 0.00000 0.00006 0.00006 2.07699 R15 2.07345 -0.00001 0.00000 -0.00011 -0.00011 2.07334 R16 2.07473 -0.00001 0.00000 0.00002 0.00002 2.07475 R17 2.06136 -0.00005 0.00000 -0.00020 -0.00020 2.06116 R18 2.07148 -0.00008 0.00000 -0.00039 -0.00039 2.07110 R19 2.06967 -0.00006 0.00000 0.00004 0.00004 2.06971 A1 2.11197 -0.00143 0.00000 -0.00521 -0.00537 2.10660 A2 2.17008 0.00027 0.00000 0.00091 0.00076 2.17083 A3 1.99693 0.00119 0.00000 0.00711 0.00695 2.00388 A4 2.05559 0.00121 0.00000 0.00671 0.00671 2.06230 A5 1.88519 -0.00014 0.00000 -0.00142 -0.00142 1.88378 A6 1.92804 0.00019 0.00000 0.00161 0.00161 1.92965 A7 1.90482 0.00007 0.00000 0.00052 0.00052 1.90533 A8 1.92772 -0.00009 0.00000 -0.00078 -0.00078 1.92695 A9 1.93269 -0.00004 0.00000 -0.00086 -0.00086 1.93183 A10 1.88556 0.00002 0.00000 0.00095 0.00095 1.88652 A11 1.94188 0.00000 0.00000 0.00006 0.00006 1.94193 A12 1.94029 -0.00000 0.00000 -0.00013 -0.00013 1.94015 A13 1.93973 0.00000 0.00000 0.00006 0.00006 1.93979 A14 1.88067 0.00000 0.00000 0.00002 0.00002 1.88068 A15 1.88073 0.00000 0.00000 -0.00001 -0.00001 1.88072 A16 1.87771 0.00000 0.00000 0.00002 0.00002 1.87773 A17 1.96729 0.00000 0.00000 -0.00022 -0.00022 1.96706 A18 1.90919 0.00000 0.00000 -0.00006 -0.00006 1.90913 A19 1.90924 -0.00000 0.00000 0.00003 0.00003 1.90927 A20 1.91157 -0.00000 0.00000 0.00012 0.00012 1.91169 A21 1.91018 0.00000 0.00000 0.00016 0.00016 1.91034 A22 1.85286 0.00000 0.00000 -0.00001 -0.00001 1.85285 A23 1.96507 0.00001 0.00000 0.00011 0.00011 1.96519 A24 1.89305 0.00001 0.00000 0.00018 0.00018 1.89323 A25 1.89587 -0.00002 0.00000 -0.00045 -0.00045 1.89542 A26 1.92290 -0.00001 0.00000 0.00027 0.00027 1.92317 A27 1.92167 0.00000 0.00000 -0.00003 -0.00003 1.92164 A28 1.86208 -0.00000 0.00000 -0.00010 -0.00010 1.86198 A29 1.91942 -0.00011 0.00000 -0.00321 -0.00321 1.91621 A30 1.90309 -0.00041 0.00000 0.00367 0.00367 1.90675 A31 1.94521 0.00070 0.00000 0.00004 0.00003 1.94524 A32 1.91371 0.00012 0.00000 0.00219 0.00219 1.91590 A33 1.91355 -0.00028 0.00000 -0.00334 -0.00335 1.91019 A34 1.86805 -0.00003 0.00000 0.00088 0.00088 1.86893 D1 1.94779 0.00174 0.00000 0.00000 0.00000 1.94779 D2 -1.28814 0.00211 0.00000 0.03151 0.03145 -1.25669 D3 -0.13296 0.00021 0.00000 0.05742 0.05745 -0.07552 D4 1.96593 0.00004 0.00000 0.06042 0.06044 2.02637 D5 -2.25886 0.00017 0.00000 0.06384 0.06386 -2.19500 D6 3.10656 -0.00007 0.00000 0.02506 0.02504 3.13160 D7 -1.07774 -0.00024 0.00000 0.02807 0.02804 -1.04970 D8 0.98065 -0.00011 0.00000 0.03148 0.03146 1.01211 D9 -3.10029 0.00004 0.00000 0.04035 0.04035 -3.05994 D10 1.07279 0.00012 0.00000 0.04122 0.04122 1.11401 D11 -0.99789 -0.00006 0.00000 0.03877 0.03877 -0.95912 D12 3.13232 -0.00004 0.00000 0.00271 0.00271 3.13503 D13 0.99971 -0.00004 0.00000 0.00217 0.00217 1.00188 D14 -1.01783 -0.00004 0.00000 0.00243 0.00243 -1.01540 D15 -1.04056 0.00005 0.00000 0.00332 0.00332 -1.03724 D16 3.11001 0.00004 0.00000 0.00278 0.00278 3.11279 D17 1.09247 0.00005 0.00000 0.00305 0.00305 1.09551 D18 1.04746 -0.00001 0.00000 0.00346 0.00346 1.05092 D19 -1.08515 -0.00001 0.00000 0.00292 0.00292 -1.08224 D20 -3.10269 -0.00001 0.00000 0.00318 0.00318 -3.09951 D21 3.14112 0.00000 0.00000 -0.00011 -0.00011 3.14101 D22 -1.01096 0.00000 0.00000 -0.00015 -0.00015 -1.01111 D23 1.01175 0.00000 0.00000 -0.00019 -0.00019 1.01157 D24 -1.04585 0.00000 0.00000 -0.00014 -0.00014 -1.04599 D25 1.08526 -0.00000 0.00000 -0.00019 -0.00019 1.08507 D26 3.10797 -0.00000 0.00000 -0.00022 -0.00022 3.10776 D27 1.04520 -0.00000 0.00000 -0.00018 -0.00018 1.04502 D28 -3.10688 -0.00000 0.00000 -0.00022 -0.00022 -3.10710 D29 -1.08417 -0.00000 0.00000 -0.00025 -0.00025 -1.08442 D30 -3.13969 -0.00001 0.00000 -0.00074 -0.00074 -3.14044 D31 -1.02402 0.00001 0.00000 -0.00024 -0.00024 -1.02426 D32 1.02509 0.00000 0.00000 -0.00023 -0.00023 1.02486 D33 1.01373 -0.00001 0.00000 -0.00060 -0.00060 1.01313 D34 3.12940 0.00001 0.00000 -0.00010 -0.00010 3.12930 D35 -1.10468 0.00000 0.00000 -0.00009 -0.00009 -1.10476 D36 -1.01086 -0.00001 0.00000 -0.00075 -0.00075 -1.01161 D37 1.10481 0.00001 0.00000 -0.00025 -0.00025 1.10457 D38 -3.12926 0.00000 0.00000 -0.00023 -0.00023 -3.12949 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.174993 0.001800 NO RMS Displacement 0.039446 0.001200 NO Predicted change in Energy=-5.608848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.409636 -1.809768 0.992482 2 6 0 0.045782 -0.823088 1.510703 3 8 0 1.292386 -0.847798 2.095875 4 6 0 2.348609 -0.096760 1.474236 5 6 0 6.139318 0.083293 2.416319 6 6 0 4.842076 0.367154 1.652188 7 6 0 3.635478 -0.379198 2.236030 8 6 0 -0.698711 0.487118 1.656524 9 1 0 -1.666123 0.419716 1.157286 10 1 0 -0.845068 0.702994 2.721016 11 1 0 -0.127991 1.321274 1.234603 12 1 0 2.120192 0.979215 1.492722 13 1 0 2.442769 -0.407568 0.424528 14 1 0 3.816934 -1.461173 2.222921 15 1 0 3.489500 -0.096797 3.286912 16 1 0 4.643803 1.448430 1.658863 17 1 0 4.970898 0.086277 0.597424 18 1 0 6.984601 0.626776 1.979889 19 1 0 6.054085 0.385471 3.467089 20 1 0 6.383482 -0.985569 2.397723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203950 0.000000 3 O 2.244936 1.377338 0.000000 4 C 3.282437 2.414931 1.437393 0.000000 5 C 6.964178 6.226785 4.945944 3.910168 0.000000 6 C 5.723171 4.943798 3.777998 2.542492 1.532093 7 C 4.467202 3.689046 2.393598 1.521885 2.552570 8 C 2.408361 1.513993 2.437109 3.108102 6.891952 9 H 2.564473 2.144781 3.352659 4.060207 7.913486 10 H 3.080812 2.141821 2.713755 3.520459 7.018441 11 H 3.152994 2.169036 2.732057 2.863877 6.496785 12 H 3.798512 2.748053 2.094525 1.100109 4.220081 13 H 3.228769 2.664204 2.076195 1.098797 4.227606 14 H 4.415811 3.890501 2.601098 2.139656 2.795754 15 H 4.837555 3.942285 2.609575 2.141828 2.794977 16 H 6.049558 5.130647 4.086029 2.773016 2.161921 17 H 5.718497 5.090952 4.080356 2.771048 2.161849 18 H 7.847704 7.104185 5.881252 4.719281 1.095604 19 H 7.261021 6.433332 5.106364 4.234922 1.096674 20 H 6.985732 6.401535 5.101896 4.233558 1.096552 6 7 8 9 10 6 C 0.000000 7 C 1.534208 0.000000 8 C 5.542088 4.457749 0.000000 9 H 6.527201 5.468906 1.090719 0.000000 10 H 5.796446 4.634829 1.095977 1.788751 0.000000 11 H 5.078020 4.249490 1.095242 1.784555 1.762354 12 H 2.794406 2.166537 2.866218 3.842101 3.221454 13 H 2.804286 2.169079 3.491013 4.254918 4.161379 14 H 2.172426 1.097164 4.950524 5.893830 5.163911 15 H 2.171873 1.097912 4.532134 5.602013 4.443915 16 H 1.099324 2.165655 5.428313 6.412878 5.640172 17 H 1.099096 2.164496 5.781595 6.668934 6.222173 18 H 2.182934 3.506311 7.691381 8.692213 7.865035 19 H 2.182468 2.819553 6.992047 8.058410 6.946636 20 H 2.182112 2.818750 7.271564 8.264965 7.430188 11 12 13 14 15 11 H 0.000000 12 H 2.288658 0.000000 13 H 3.202175 1.779962 0.000000 14 H 4.927597 3.060656 2.496524 0.000000 15 H 4.394217 2.500384 3.063571 1.760912 0.000000 16 H 4.792305 2.572232 3.132549 3.076956 2.524020 17 H 5.284874 3.118561 2.581708 2.523583 3.075938 18 H 7.185175 4.901430 4.910932 3.801672 3.800999 19 H 6.639110 4.441415 4.788287 3.156405 2.615748 20 H 7.005259 4.780695 4.444863 2.616089 3.155265 16 17 18 19 20 16 H 0.000000 17 H 1.757585 0.000000 18 H 2.501501 2.501668 0.000000 19 H 2.527539 3.081847 1.770834 0.000000 20 H 3.081679 2.526919 1.770759 1.769688 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4273352 0.6997506 0.6657242 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2748086455 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002951 -0.038666 0.012224 Rot= 0.999985 0.005488 -0.000188 -0.000121 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314398648 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001017742 -0.000612814 0.001950552 2 6 0.001227243 0.001578458 -0.002325856 3 8 0.000196460 -0.002545827 -0.000608934 4 6 -0.000429159 0.001530885 0.000985675 5 6 0.000037896 -0.000003961 0.000016145 6 6 -0.000008936 0.000022347 -0.000009436 7 6 -0.000014006 -0.000015524 0.000007846 8 6 0.000033892 -0.000037168 0.000000595 9 1 -0.000028033 0.000016302 0.000021998 10 1 -0.000005261 0.000013648 -0.000004971 11 1 0.000066445 -0.000002458 -0.000039853 12 1 -0.000049943 0.000043776 -0.000004076 13 1 -0.000004364 0.000020252 0.000021561 14 1 -0.000004819 -0.000001422 0.000002538 15 1 0.000004488 0.000001882 -0.000014334 16 1 -0.000006371 -0.000006564 -0.000001527 17 1 -0.000001447 -0.000003773 0.000006730 18 1 0.000001299 0.000002097 -0.000000422 19 1 0.000006350 -0.000004468 -0.000005100 20 1 -0.000003992 0.000004333 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545827 RMS 0.000645914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860931 RMS 0.000383802 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.79D-05 DEPred=-5.61D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.5848D-01 4.1903D-01 Trust test= 1.03D+00 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00224 0.00235 0.00252 0.00308 Eigenvalues --- 0.03489 0.03531 0.04021 0.04157 0.04626 Eigenvalues --- 0.05182 0.05421 0.05468 0.06231 0.06419 Eigenvalues --- 0.06532 0.07991 0.08336 0.10751 0.11202 Eigenvalues --- 0.12749 0.13270 0.13859 0.14536 0.15038 Eigenvalues --- 0.15142 0.16002 0.16592 0.16678 0.18027 Eigenvalues --- 0.20995 0.22125 0.24549 0.26193 0.29062 Eigenvalues --- 0.29414 0.31794 0.33314 0.34004 0.34270 Eigenvalues --- 0.34496 0.34676 0.34793 0.34829 0.34847 Eigenvalues --- 0.34876 0.35008 0.35097 0.35484 0.35653 Eigenvalues --- 0.36826 0.43050 0.896271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.88610272D-06 EMin= 6.47507618D-04 Quartic linear search produced a step of 0.04983. Iteration 1 RMS(Cart)= 0.00973636 RMS(Int)= 0.00008040 Iteration 2 RMS(Cart)= 0.00008528 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27514 0.00005 0.00001 0.00003 0.00004 2.27517 R2 2.60279 -0.00006 -0.00011 -0.00001 -0.00012 2.60267 R3 2.86103 -0.00004 0.00005 -0.00009 -0.00004 2.86099 R4 2.71628 0.00005 0.00001 0.00044 0.00045 2.71673 R5 2.87595 0.00001 0.00001 -0.00002 -0.00001 2.87594 R6 2.07890 0.00005 -0.00003 0.00012 0.00009 2.07900 R7 2.07643 -0.00003 0.00000 -0.00007 -0.00006 2.07636 R8 2.89524 0.00004 -0.00001 0.00015 0.00015 2.89538 R9 2.07039 0.00000 -0.00000 -0.00000 -0.00000 2.07039 R10 2.07241 -0.00001 -0.00000 -0.00002 -0.00002 2.07239 R11 2.07218 -0.00001 -0.00000 -0.00002 -0.00002 2.07217 R12 2.89923 0.00002 -0.00001 0.00001 0.00001 2.89924 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07699 -0.00001 0.00000 -0.00001 -0.00001 2.07699 R15 2.07334 0.00000 -0.00001 -0.00000 -0.00001 2.07333 R16 2.07475 -0.00001 0.00000 -0.00003 -0.00003 2.07472 R17 2.06116 0.00001 -0.00001 0.00002 0.00001 2.06117 R18 2.07110 -0.00000 -0.00002 -0.00020 -0.00022 2.07088 R19 2.06971 0.00005 0.00000 0.00036 0.00036 2.07007 A1 2.10660 0.00021 -0.00027 0.00057 0.00029 2.10689 A2 2.17083 -0.00007 0.00004 0.00038 0.00040 2.17123 A3 2.00388 -0.00021 0.00035 -0.00075 -0.00042 2.00346 A4 2.06230 -0.00019 0.00033 -0.00171 -0.00137 2.06093 A5 1.88378 0.00001 -0.00007 -0.00011 -0.00018 1.88360 A6 1.92965 -0.00004 0.00008 -0.00040 -0.00032 1.92933 A7 1.90533 0.00000 0.00003 0.00024 0.00027 1.90560 A8 1.92695 0.00003 -0.00004 0.00015 0.00011 1.92706 A9 1.93183 0.00000 -0.00004 0.00009 0.00004 1.93187 A10 1.88652 -0.00001 0.00005 0.00002 0.00007 1.88659 A11 1.94193 -0.00000 0.00000 -0.00006 -0.00006 1.94187 A12 1.94015 0.00001 -0.00001 0.00007 0.00006 1.94021 A13 1.93979 -0.00000 0.00000 -0.00004 -0.00004 1.93975 A14 1.88068 -0.00000 0.00000 0.00002 0.00002 1.88070 A15 1.88072 0.00000 -0.00000 0.00002 0.00002 1.88074 A16 1.87773 -0.00000 0.00000 -0.00001 -0.00001 1.87772 A17 1.96706 0.00003 -0.00001 0.00010 0.00008 1.96715 A18 1.90913 -0.00000 -0.00000 0.00002 0.00002 1.90915 A19 1.90927 -0.00001 0.00000 -0.00006 -0.00006 1.90920 A20 1.91169 -0.00001 0.00001 -0.00002 -0.00002 1.91167 A21 1.91034 -0.00001 0.00001 -0.00006 -0.00005 1.91029 A22 1.85285 0.00001 -0.00000 0.00002 0.00002 1.85287 A23 1.96519 0.00000 0.00001 0.00005 0.00005 1.96524 A24 1.89323 -0.00000 0.00001 0.00001 0.00002 1.89325 A25 1.89542 0.00000 -0.00002 -0.00012 -0.00014 1.89528 A26 1.92317 0.00001 0.00001 0.00012 0.00013 1.92330 A27 1.92164 -0.00001 -0.00000 -0.00007 -0.00007 1.92156 A28 1.86198 0.00000 -0.00001 0.00000 -0.00000 1.86197 A29 1.91621 0.00005 -0.00016 0.00035 0.00019 1.91640 A30 1.90675 0.00003 0.00018 0.00171 0.00189 1.90865 A31 1.94524 -0.00010 0.00000 -0.00227 -0.00227 1.94297 A32 1.91590 -0.00003 0.00011 0.00102 0.00112 1.91702 A33 1.91019 0.00002 -0.00017 -0.00087 -0.00104 1.90916 A34 1.86893 0.00002 0.00004 0.00010 0.00015 1.86907 D1 1.94779 0.00286 0.00000 0.00000 0.00000 1.94779 D2 -1.25669 0.00185 0.00157 0.00326 0.00482 -1.25187 D3 -0.07552 -0.00052 0.00286 0.01980 0.02266 -0.05285 D4 2.02637 -0.00050 0.00301 0.02233 0.02534 2.05171 D5 -2.19500 -0.00052 0.00318 0.02216 0.02534 -2.16967 D6 3.13160 0.00053 0.00125 0.01640 0.01765 -3.13394 D7 -1.04970 0.00054 0.00140 0.01893 0.02032 -1.02937 D8 1.01211 0.00053 0.00157 0.01876 0.02032 1.03243 D9 -3.05994 -0.00000 0.00201 0.00542 0.00743 -3.05251 D10 1.11401 -0.00002 0.00205 0.00554 0.00759 1.12161 D11 -0.95912 0.00001 0.00193 0.00560 0.00753 -0.95159 D12 3.13503 0.00002 0.00013 0.00126 0.00140 3.13643 D13 1.00188 0.00001 0.00011 0.00107 0.00118 1.00305 D14 -1.01540 0.00001 0.00012 0.00112 0.00124 -1.01416 D15 -1.03724 -0.00000 0.00017 0.00080 0.00097 -1.03627 D16 3.11279 -0.00001 0.00014 0.00061 0.00074 3.11354 D17 1.09551 -0.00001 0.00015 0.00066 0.00081 1.09632 D18 1.05092 0.00000 0.00017 0.00098 0.00115 1.05207 D19 -1.08224 -0.00000 0.00015 0.00079 0.00093 -1.08130 D20 -3.09951 -0.00000 0.00016 0.00084 0.00100 -3.09851 D21 3.14101 -0.00000 -0.00001 0.00007 0.00006 3.14107 D22 -1.01111 -0.00000 -0.00001 0.00012 0.00011 -1.01100 D23 1.01157 -0.00000 -0.00001 0.00012 0.00011 1.01168 D24 -1.04599 0.00000 -0.00001 0.00010 0.00009 -1.04590 D25 1.08507 0.00000 -0.00001 0.00014 0.00013 1.08521 D26 3.10776 0.00000 -0.00001 0.00015 0.00014 3.10789 D27 1.04502 -0.00000 -0.00001 0.00011 0.00010 1.04512 D28 -3.10710 0.00000 -0.00001 0.00015 0.00014 -3.10696 D29 -1.08442 0.00000 -0.00001 0.00016 0.00015 -1.08427 D30 -3.14044 0.00000 -0.00004 0.00006 0.00002 -3.14041 D31 -1.02426 0.00000 -0.00001 0.00019 0.00018 -1.02408 D32 1.02486 0.00000 -0.00001 0.00023 0.00022 1.02508 D33 1.01313 -0.00000 -0.00003 -0.00001 -0.00004 1.01308 D34 3.12930 -0.00000 -0.00001 0.00012 0.00011 3.12941 D35 -1.10476 -0.00000 -0.00000 0.00015 0.00015 -1.10461 D36 -1.01161 0.00000 -0.00004 0.00000 -0.00003 -1.01164 D37 1.10457 0.00000 -0.00001 0.00014 0.00013 1.10469 D38 -3.12949 0.00000 -0.00001 0.00017 0.00016 -3.12933 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.052634 0.001800 NO RMS Displacement 0.009740 0.001200 NO Predicted change in Energy=-1.512852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.406304 -1.813071 0.995120 2 6 0 0.046350 -0.825151 1.513445 3 8 0 1.291584 -0.846895 2.101498 4 6 0 2.346751 -0.093806 1.479998 5 6 0 6.139732 0.081314 2.414451 6 6 0 4.840659 0.369190 1.654789 7 6 0 3.635348 -0.380233 2.237362 8 6 0 -0.697742 0.486169 1.650832 9 1 0 -1.671608 0.411013 1.165429 10 1 0 -0.828899 0.719788 2.713438 11 1 0 -0.132960 1.313081 1.206750 12 1 0 2.118771 0.982209 1.503785 13 1 0 2.438079 -0.400117 0.428754 14 1 0 3.816684 -1.462135 2.218329 15 1 0 3.491664 -0.103205 3.289970 16 1 0 4.642389 1.450399 1.667598 17 1 0 4.967100 0.093842 0.598284 18 1 0 6.983944 0.627204 1.978953 19 1 0 6.056949 0.377814 3.467022 20 1 0 6.383892 -0.987411 2.389526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203969 0.000000 3 O 2.245082 1.377276 0.000000 4 C 3.281812 2.414090 1.437630 0.000000 5 C 6.960875 6.225978 4.946114 3.910316 0.000000 6 C 5.720844 4.942857 3.778140 2.542538 1.532171 7 C 4.464431 3.688213 2.393629 1.521881 2.552710 8 C 2.408609 1.513971 2.436715 3.103948 6.891884 9 H 2.564478 2.144900 3.352471 4.062142 7.917435 10 H 3.089753 2.143101 2.706550 3.502579 7.004203 11 H 3.145207 2.167544 2.737772 2.864081 6.505571 12 H 3.801097 2.749832 2.094545 1.100159 4.220077 13 H 3.226101 2.660372 2.076567 1.098763 4.228120 14 H 4.410559 3.888191 2.601595 2.139663 2.795934 15 H 4.835715 3.943024 2.608810 2.141708 2.795147 16 H 6.049113 5.130835 4.085795 2.773034 2.161994 17 H 5.715530 5.088797 4.080938 2.771076 2.161870 18 H 7.844657 7.103256 5.881406 4.719361 1.095604 19 H 7.258370 6.433576 5.106199 4.235123 1.096664 20 H 6.980892 6.399866 5.102382 4.233707 1.096544 6 7 8 9 10 6 C 0.000000 7 C 1.534211 0.000000 8 C 5.539638 4.457615 0.000000 9 H 6.530761 5.471644 1.090724 0.000000 10 H 5.778196 4.622358 1.095861 1.789366 0.000000 11 H 5.082181 4.257889 1.095431 1.784060 1.762508 12 H 2.794149 2.166654 2.863639 3.848080 3.197012 13 H 2.804886 2.169080 3.480280 4.253251 4.140907 14 H 2.172522 1.097158 4.949544 5.893948 5.156293 15 H 2.171811 1.097895 4.537098 5.606912 4.435873 16 H 1.099312 2.165636 5.426511 6.418649 5.618057 17 H 1.099094 2.164461 5.775138 6.670434 6.201556 18 H 2.182962 3.506394 7.689984 8.696386 7.847837 19 H 2.182573 2.819726 6.995437 8.064058 6.935398 20 H 2.182148 2.818921 7.270945 8.267108 7.419151 11 12 13 14 15 11 H 0.000000 12 H 2.295213 0.000000 13 H 3.185995 1.780020 0.000000 14 H 4.932018 3.060767 2.496199 0.000000 15 H 4.414020 2.500683 3.063455 1.760893 0.000000 16 H 4.799500 2.571903 3.133389 3.077003 2.523875 17 H 5.278958 3.118029 2.582380 2.523701 3.075861 18 H 7.191457 4.901195 4.911557 3.801864 3.801090 19 H 6.655714 4.441716 4.788786 3.156491 2.615993 20 H 7.011461 4.780711 4.445107 2.616339 3.155567 16 17 18 19 20 16 H 0.000000 17 H 1.757589 0.000000 18 H 2.501494 2.501675 0.000000 19 H 2.527716 3.081894 1.770837 0.000000 20 H 3.081709 2.526847 1.770766 1.769669 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4224944 0.7001939 0.6659923 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3085266220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000622 -0.005153 0.001220 Rot= 1.000000 0.000596 0.000058 -0.000062 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314400521 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001055672 -0.000633102 0.002119723 2 6 0.001274726 0.001699135 -0.002569987 3 8 0.000279716 -0.002631091 -0.000684111 4 6 -0.000459832 0.001576525 0.001105934 5 6 0.000002632 -0.000001006 -0.000007132 6 6 0.000014981 0.000003848 -0.000002505 7 6 -0.000009526 -0.000000594 0.000012864 8 6 -0.000007336 -0.000014544 0.000025069 9 1 -0.000012249 0.000004767 0.000010554 10 1 -0.000011774 0.000007932 -0.000000405 11 1 0.000013999 -0.000014113 -0.000018419 12 1 -0.000019904 0.000007880 0.000002251 13 1 -0.000009808 -0.000007017 0.000009932 14 1 -0.000001733 0.000000389 -0.000000322 15 1 0.000002597 0.000000649 -0.000003303 16 1 -0.000005576 -0.000001808 -0.000000171 17 1 0.000004285 0.000000543 0.000001063 18 1 0.000001829 0.000000857 0.000000597 19 1 0.000000321 0.000000282 -0.000002071 20 1 -0.000001676 0.000000469 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631091 RMS 0.000689416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002963692 RMS 0.000395443 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-06 DEPred=-1.51D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 7.0471D-01 1.6844D-01 Trust test= 1.24D+00 RLast= 5.61D-02 DXMaxT set to 4.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00047 0.00223 0.00234 0.00252 0.00306 Eigenvalues --- 0.03523 0.03795 0.04021 0.04158 0.04626 Eigenvalues --- 0.05181 0.05422 0.05468 0.06225 0.06420 Eigenvalues --- 0.06587 0.07992 0.08336 0.10751 0.11172 Eigenvalues --- 0.12767 0.13270 0.13885 0.14541 0.15073 Eigenvalues --- 0.15288 0.16026 0.16558 0.16611 0.18078 Eigenvalues --- 0.21001 0.22126 0.24522 0.26087 0.29061 Eigenvalues --- 0.29411 0.31803 0.33315 0.33945 0.34211 Eigenvalues --- 0.34466 0.34664 0.34788 0.34822 0.34845 Eigenvalues --- 0.34852 0.35011 0.35097 0.35353 0.35608 Eigenvalues --- 0.36943 0.43439 0.896121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.94661446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43417 -0.43417 Iteration 1 RMS(Cart)= 0.00369030 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27517 0.00000 0.00002 -0.00001 0.00001 2.27518 R2 2.60267 0.00002 -0.00005 0.00003 -0.00002 2.60266 R3 2.86099 -0.00000 -0.00002 0.00003 0.00001 2.86100 R4 2.71673 -0.00001 0.00019 -0.00014 0.00005 2.71678 R5 2.87594 0.00001 -0.00000 -0.00001 -0.00002 2.87592 R6 2.07900 0.00001 0.00004 -0.00002 0.00003 2.07902 R7 2.07636 -0.00001 -0.00003 0.00001 -0.00002 2.07634 R8 2.89538 -0.00000 0.00006 -0.00005 0.00002 2.89540 R9 2.07039 0.00000 -0.00000 0.00000 0.00000 2.07039 R10 2.07239 -0.00000 -0.00001 0.00000 -0.00001 2.07239 R11 2.07217 -0.00000 -0.00001 0.00000 -0.00001 2.07216 R12 2.89924 0.00002 0.00000 0.00005 0.00006 2.89929 R13 2.07740 -0.00000 -0.00001 -0.00000 -0.00001 2.07739 R14 2.07699 -0.00000 -0.00000 0.00000 -0.00000 2.07698 R15 2.07333 -0.00000 -0.00000 -0.00001 -0.00001 2.07331 R16 2.07472 -0.00000 -0.00001 0.00000 -0.00001 2.07471 R17 2.06117 0.00001 0.00000 0.00001 0.00001 2.06118 R18 2.07088 0.00000 -0.00009 -0.00000 -0.00010 2.07078 R19 2.07007 0.00000 0.00016 -0.00002 0.00014 2.07020 A1 2.10689 0.00011 0.00013 0.00007 0.00020 2.10709 A2 2.17123 -0.00013 0.00017 -0.00023 -0.00006 2.17117 A3 2.00346 -0.00004 -0.00018 0.00010 -0.00008 2.00338 A4 2.06093 0.00001 -0.00060 0.00049 -0.00011 2.06082 A5 1.88360 0.00003 -0.00008 0.00010 0.00003 1.88363 A6 1.92933 -0.00002 -0.00014 0.00000 -0.00013 1.92920 A7 1.90560 -0.00002 0.00012 -0.00017 -0.00006 1.90554 A8 1.92706 0.00001 0.00005 0.00001 0.00006 1.92712 A9 1.93187 -0.00000 0.00002 0.00002 0.00004 1.93191 A10 1.88659 0.00000 0.00003 0.00003 0.00006 1.88665 A11 1.94187 0.00000 -0.00002 0.00002 -0.00001 1.94187 A12 1.94021 -0.00000 0.00003 -0.00002 0.00000 1.94022 A13 1.93975 -0.00000 -0.00002 0.00000 -0.00001 1.93974 A14 1.88070 -0.00000 0.00001 -0.00001 -0.00000 1.88070 A15 1.88074 0.00000 0.00001 0.00001 0.00002 1.88076 A16 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A17 1.96715 0.00001 0.00004 0.00000 0.00004 1.96719 A18 1.90915 0.00000 0.00001 0.00004 0.00005 1.90920 A19 1.90920 -0.00001 -0.00003 -0.00003 -0.00006 1.90915 A20 1.91167 -0.00001 -0.00001 -0.00007 -0.00008 1.91160 A21 1.91029 0.00000 -0.00002 0.00005 0.00003 1.91032 A22 1.85287 0.00000 0.00001 0.00001 0.00002 1.85288 A23 1.96524 -0.00000 0.00002 -0.00007 -0.00004 1.96520 A24 1.89325 -0.00000 0.00001 -0.00003 -0.00002 1.89324 A25 1.89528 0.00000 -0.00006 0.00007 0.00001 1.89529 A26 1.92330 0.00000 0.00006 -0.00004 0.00002 1.92332 A27 1.92156 -0.00000 -0.00003 0.00004 0.00001 1.92157 A28 1.86197 -0.00000 -0.00000 0.00003 0.00003 1.86200 A29 1.91640 0.00001 0.00008 -0.00006 0.00002 1.91642 A30 1.90865 0.00002 0.00082 0.00007 0.00089 1.90954 A31 1.94297 -0.00004 -0.00099 0.00002 -0.00097 1.94201 A32 1.91702 -0.00002 0.00049 -0.00005 0.00044 1.91746 A33 1.90916 0.00001 -0.00045 -0.00007 -0.00053 1.90863 A34 1.86907 0.00001 0.00006 0.00010 0.00016 1.86923 D1 1.94779 0.00296 0.00000 0.00000 -0.00000 1.94779 D2 -1.25187 0.00182 0.00209 -0.00104 0.00105 -1.25082 D3 -0.05285 -0.00059 0.00984 -0.00011 0.00973 -0.04312 D4 2.05171 -0.00058 0.01100 -0.00017 0.01084 2.06255 D5 -2.16967 -0.00058 0.01100 0.00001 0.01101 -2.15865 D6 -3.13394 0.00059 0.00766 0.00096 0.00862 -3.12532 D7 -1.02937 0.00059 0.00882 0.00090 0.00973 -1.01965 D8 1.03243 0.00060 0.00882 0.00108 0.00990 1.04233 D9 -3.05251 -0.00000 0.00323 -0.00182 0.00140 -3.05111 D10 1.12161 -0.00002 0.00330 -0.00191 0.00139 1.12300 D11 -0.95159 0.00001 0.00327 -0.00184 0.00143 -0.95015 D12 3.13643 0.00000 0.00061 -0.00046 0.00014 3.13657 D13 1.00305 0.00000 0.00051 -0.00035 0.00016 1.00322 D14 -1.01416 -0.00000 0.00054 -0.00041 0.00013 -1.01403 D15 -1.03627 -0.00000 0.00042 -0.00038 0.00004 -1.03624 D16 3.11354 -0.00000 0.00032 -0.00027 0.00005 3.11359 D17 1.09632 -0.00000 0.00035 -0.00033 0.00002 1.09635 D18 1.05207 0.00000 0.00050 -0.00033 0.00017 1.05225 D19 -1.08130 0.00000 0.00041 -0.00021 0.00019 -1.08111 D20 -3.09851 0.00000 0.00043 -0.00027 0.00016 -3.09835 D21 3.14107 0.00000 0.00003 0.00001 0.00004 3.14111 D22 -1.01100 -0.00000 0.00005 -0.00004 0.00001 -1.01100 D23 1.01168 -0.00000 0.00005 -0.00003 0.00002 1.01170 D24 -1.04590 0.00000 0.00004 -0.00000 0.00004 -1.04587 D25 1.08521 -0.00000 0.00006 -0.00006 0.00000 1.08521 D26 3.10789 -0.00000 0.00006 -0.00004 0.00002 3.10791 D27 1.04512 0.00000 0.00004 -0.00001 0.00003 1.04515 D28 -3.10696 -0.00000 0.00006 -0.00006 -0.00000 -3.10696 D29 -1.08427 -0.00000 0.00006 -0.00005 0.00001 -1.08426 D30 -3.14041 0.00000 0.00001 0.00031 0.00032 -3.14010 D31 -1.02408 0.00000 0.00008 0.00020 0.00028 -1.02381 D32 1.02508 0.00000 0.00009 0.00023 0.00033 1.02540 D33 1.01308 -0.00000 -0.00002 0.00030 0.00028 1.01336 D34 3.12941 -0.00000 0.00005 0.00019 0.00024 3.12965 D35 -1.10461 -0.00000 0.00007 0.00022 0.00029 -1.10433 D36 -1.01164 0.00000 -0.00001 0.00030 0.00029 -1.01135 D37 1.10469 -0.00000 0.00005 0.00019 0.00025 1.10494 D38 -3.12933 0.00000 0.00007 0.00023 0.00030 -3.12904 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.020197 0.001800 NO RMS Displacement 0.003690 0.001200 NO Predicted change in Energy=-1.892509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.405646 -1.813526 0.994693 2 6 0 0.046468 -0.825610 1.513506 3 8 0 1.291416 -0.846867 2.102161 4 6 0 2.346440 -0.093070 1.481215 5 6 0 6.139848 0.080695 2.414263 6 6 0 4.840369 0.369811 1.655752 7 6 0 3.635284 -0.380464 2.237775 8 6 0 -0.697651 0.485834 1.649626 9 1 0 -1.674849 0.407584 1.171454 10 1 0 -0.820995 0.725989 2.711659 11 1 0 -0.136425 1.310111 1.196062 12 1 0 2.118395 0.982911 1.506438 13 1 0 2.437337 -0.398127 0.429579 14 1 0 3.816639 -1.462327 2.217216 15 1 0 3.491949 -0.104835 3.290791 16 1 0 4.642085 1.450989 1.670358 17 1 0 4.966292 0.096110 0.598758 18 1 0 6.983833 0.627269 1.979181 19 1 0 6.057638 0.375516 3.467346 20 1 0 6.383956 -0.987995 2.387500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203973 0.000000 3 O 2.245203 1.377267 0.000000 4 C 3.281867 2.414028 1.437658 0.000000 5 C 6.960369 6.225916 4.946218 3.910334 0.000000 6 C 5.720545 4.942748 3.778182 2.542519 1.532179 7 C 4.464083 3.688133 2.393667 1.521873 2.552774 8 C 2.408580 1.513977 2.436650 3.103221 6.892039 9 H 2.564264 2.144924 3.352401 4.064158 7.919655 10 H 3.093481 2.143717 2.703266 3.495354 6.997013 11 H 3.141678 2.166916 2.740857 2.866156 6.510536 12 H 3.801674 2.750215 2.094485 1.100172 4.220216 13 H 3.225718 2.659679 2.076543 1.098754 4.228100 14 H 4.409716 3.887777 2.601688 2.139637 2.795898 15 H 4.835591 3.943299 2.608793 2.141704 2.795370 16 H 6.049229 5.131005 4.085778 2.773063 2.162034 17 H 5.714997 5.088320 4.080948 2.770946 2.161835 18 H 7.844175 7.103150 5.881480 4.719350 1.095604 19 H 7.258096 6.433845 5.106351 4.235242 1.096660 20 H 6.979979 6.399530 5.102479 4.233648 1.096541 6 7 8 9 10 6 C 0.000000 7 C 1.534241 0.000000 8 C 5.539239 4.457658 0.000000 9 H 6.533303 5.473169 1.090729 0.000000 10 H 5.769996 4.615976 1.095811 1.789603 0.000000 11 H 5.085662 4.262511 1.095503 1.783791 1.762631 12 H 2.794160 2.166702 2.863163 3.851223 3.187253 13 H 2.804959 2.169093 3.478225 4.255540 4.133794 14 H 2.172555 1.097151 4.949374 5.894628 5.151782 15 H 2.171838 1.097889 4.538178 5.608028 4.430254 16 H 1.099307 2.165602 5.426300 6.421936 5.608492 17 H 1.099093 2.164505 5.773773 6.673062 6.193044 18 H 2.182963 3.506447 7.689850 8.699049 7.839745 19 H 2.182579 2.819778 6.996442 8.066196 6.928888 20 H 2.182144 2.818990 7.270886 8.268661 7.413106 11 12 13 14 15 11 H 0.000000 12 H 2.299480 0.000000 13 H 3.182739 1.780061 0.000000 14 H 4.935168 3.060789 2.496126 0.000000 15 H 4.422111 2.500751 3.063456 1.760901 0.000000 16 H 4.804057 2.571960 3.133637 3.076983 2.523728 17 H 5.279043 3.117822 2.582345 2.523853 3.075892 18 H 7.195667 4.901270 4.911551 3.801866 3.801256 19 H 6.663229 4.442040 4.788855 3.156354 2.616231 20 H 7.015425 4.780769 4.444907 2.616315 3.155885 16 17 18 19 20 16 H 0.000000 17 H 1.757593 0.000000 18 H 2.501533 2.501633 0.000000 19 H 2.527765 3.081867 1.770833 0.000000 20 H 3.081728 2.526787 1.770777 1.769665 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4218572 0.7002539 0.6660200 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3121066108 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000317 -0.000327 -0.000137 Rot= 1.000000 0.000001 0.000044 -0.000023 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314400729 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001028710 -0.000654169 0.002148717 2 6 0.001240282 0.001735952 -0.002568749 3 8 0.000284319 -0.002687237 -0.000702419 4 6 -0.000491578 0.001599341 0.001116029 5 6 -0.000006192 0.000003618 -0.000005760 6 6 0.000008193 -0.000003621 0.000004245 7 6 0.000001693 0.000003999 -0.000001798 8 6 0.000000578 0.000011036 0.000009071 9 1 -0.000002194 -0.000002343 0.000001669 10 1 -0.000003983 0.000001019 -0.000000899 11 1 0.000002395 -0.000004340 -0.000004148 12 1 -0.000009554 0.000003060 0.000000255 13 1 0.000000268 -0.000004907 0.000004097 14 1 -0.000000717 -0.000003650 0.000001312 15 1 0.000003321 0.000000397 -0.000000942 16 1 0.000000871 0.000001998 -0.000001523 17 1 -0.000000883 -0.000000188 -0.000000391 18 1 0.000001587 -0.000000408 0.000000512 19 1 0.000000666 0.000000759 0.000000849 20 1 -0.000000363 -0.000000318 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687237 RMS 0.000696356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002984470 RMS 0.000398050 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-07 DEPred=-1.89D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.47D-02 DXMaxT set to 4.19D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00049 0.00212 0.00232 0.00249 0.00301 Eigenvalues --- 0.03523 0.03574 0.04022 0.04158 0.04625 Eigenvalues --- 0.05178 0.05422 0.05468 0.06224 0.06419 Eigenvalues --- 0.06580 0.07992 0.08336 0.10751 0.11141 Eigenvalues --- 0.12798 0.13268 0.13902 0.14538 0.15064 Eigenvalues --- 0.15126 0.16087 0.16596 0.16727 0.18103 Eigenvalues --- 0.20969 0.22161 0.24314 0.26136 0.29074 Eigenvalues --- 0.29383 0.31710 0.33314 0.34039 0.34201 Eigenvalues --- 0.34486 0.34664 0.34787 0.34824 0.34847 Eigenvalues --- 0.34861 0.35010 0.35095 0.35393 0.35595 Eigenvalues --- 0.36920 0.43693 0.896361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.40150897D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32055 -0.42226 0.10171 Iteration 1 RMS(Cart)= 0.00148670 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27518 -0.00000 -0.00000 0.00000 -0.00000 2.27518 R2 2.60266 0.00001 0.00001 0.00000 0.00001 2.60266 R3 2.86100 0.00001 0.00001 0.00003 0.00003 2.86104 R4 2.71678 -0.00001 -0.00003 0.00002 -0.00001 2.71677 R5 2.87592 0.00001 -0.00000 0.00001 0.00000 2.87593 R6 2.07902 0.00001 -0.00000 0.00002 0.00002 2.07904 R7 2.07634 -0.00000 0.00000 -0.00001 -0.00001 2.07634 R8 2.89540 -0.00001 -0.00001 -0.00000 -0.00002 2.89538 R9 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 R10 2.07239 0.00000 -0.00000 0.00000 0.00000 2.07239 R11 2.07216 0.00000 -0.00000 0.00000 0.00000 2.07216 R12 2.89929 0.00000 0.00002 0.00000 0.00002 2.89932 R13 2.07739 0.00000 -0.00000 0.00001 0.00000 2.07739 R14 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 R15 2.07331 0.00000 -0.00000 0.00002 0.00001 2.07333 R16 2.07471 -0.00000 -0.00000 -0.00001 -0.00001 2.07470 R17 2.06118 0.00000 0.00000 0.00000 0.00001 2.06119 R18 2.07078 -0.00000 -0.00001 -0.00001 -0.00002 2.07077 R19 2.07020 -0.00000 0.00001 0.00001 0.00001 2.07021 A1 2.10709 0.00005 0.00003 0.00001 0.00005 2.10714 A2 2.17117 -0.00009 -0.00006 0.00005 -0.00001 2.17116 A3 2.00338 -0.00002 0.00002 -0.00005 -0.00003 2.00335 A4 2.06082 0.00000 0.00011 -0.00012 -0.00001 2.06081 A5 1.88363 0.00002 0.00003 0.00006 0.00009 1.88372 A6 1.92920 -0.00001 -0.00001 -0.00003 -0.00004 1.92916 A7 1.90554 -0.00001 -0.00005 -0.00002 -0.00007 1.90548 A8 1.92712 0.00000 0.00001 0.00003 0.00003 1.92716 A9 1.93191 -0.00001 0.00001 -0.00000 0.00000 1.93191 A10 1.88665 0.00000 0.00001 -0.00003 -0.00002 1.88663 A11 1.94187 0.00000 0.00000 0.00001 0.00001 1.94188 A12 1.94022 0.00000 -0.00001 0.00002 0.00001 1.94023 A13 1.93974 -0.00000 -0.00000 -0.00000 -0.00001 1.93973 A14 1.88070 -0.00000 -0.00000 -0.00001 -0.00001 1.88069 A15 1.88076 -0.00000 0.00000 -0.00001 -0.00000 1.88076 A16 1.87772 0.00000 0.00000 -0.00001 -0.00001 1.87772 A17 1.96719 0.00000 0.00000 0.00001 0.00002 1.96720 A18 1.90920 -0.00000 0.00001 -0.00001 0.00000 1.90920 A19 1.90915 0.00000 -0.00001 0.00002 0.00001 1.90916 A20 1.91160 0.00000 -0.00002 0.00001 -0.00001 1.91159 A21 1.91032 -0.00000 0.00001 -0.00003 -0.00002 1.91030 A22 1.85288 -0.00000 0.00000 -0.00001 -0.00001 1.85288 A23 1.96520 0.00000 -0.00002 -0.00000 -0.00002 1.96518 A24 1.89324 -0.00000 -0.00001 0.00001 0.00000 1.89324 A25 1.89529 0.00000 0.00002 0.00002 0.00004 1.89533 A26 1.92332 0.00000 -0.00001 0.00001 0.00000 1.92332 A27 1.92157 -0.00000 0.00001 -0.00003 -0.00002 1.92155 A28 1.86200 -0.00000 0.00001 -0.00001 0.00000 1.86200 A29 1.91642 -0.00000 -0.00001 -0.00001 -0.00003 1.91639 A30 1.90954 0.00001 0.00009 0.00004 0.00013 1.90967 A31 1.94201 -0.00001 -0.00008 -0.00004 -0.00012 1.94189 A32 1.91746 -0.00000 0.00003 -0.00001 0.00001 1.91747 A33 1.90863 0.00000 -0.00006 -0.00001 -0.00007 1.90857 A34 1.86923 0.00000 0.00004 0.00003 0.00007 1.86930 D1 1.94779 0.00298 -0.00000 0.00000 -0.00000 1.94779 D2 -1.25082 0.00185 -0.00015 0.00024 0.00008 -1.25073 D3 -0.04312 -0.00059 0.00081 0.00024 0.00106 -0.04207 D4 2.06255 -0.00059 0.00090 0.00025 0.00114 2.06369 D5 -2.15865 -0.00059 0.00095 0.00029 0.00124 -2.15741 D6 -3.12532 0.00059 0.00097 0.00000 0.00097 -3.12435 D7 -1.01965 0.00059 0.00105 0.00000 0.00105 -1.01859 D8 1.04233 0.00059 0.00111 0.00005 0.00115 1.04349 D9 -3.05111 -0.00000 -0.00031 -0.00202 -0.00232 -3.05343 D10 1.12300 -0.00001 -0.00033 -0.00207 -0.00239 1.12060 D11 -0.95015 -0.00000 -0.00031 -0.00200 -0.00230 -0.95246 D12 3.13657 0.00000 -0.00010 -0.00015 -0.00025 3.13632 D13 1.00322 0.00000 -0.00007 -0.00018 -0.00024 1.00297 D14 -1.01403 0.00000 -0.00008 -0.00018 -0.00027 -1.01429 D15 -1.03624 -0.00000 -0.00009 -0.00014 -0.00023 -1.03646 D16 3.11359 -0.00000 -0.00006 -0.00016 -0.00022 3.11337 D17 1.09635 -0.00000 -0.00007 -0.00017 -0.00024 1.09611 D18 1.05225 0.00000 -0.00006 -0.00016 -0.00023 1.05202 D19 -1.08111 -0.00000 -0.00003 -0.00019 -0.00022 -1.08133 D20 -3.09835 -0.00000 -0.00005 -0.00019 -0.00024 -3.09859 D21 3.14111 -0.00000 0.00001 0.00002 0.00003 3.14114 D22 -1.01100 0.00000 -0.00001 0.00004 0.00003 -1.01097 D23 1.01170 -0.00000 -0.00000 0.00003 0.00003 1.01173 D24 -1.04587 0.00000 0.00000 0.00003 0.00003 -1.04583 D25 1.08521 0.00000 -0.00001 0.00005 0.00003 1.08525 D26 3.10791 -0.00000 -0.00001 0.00004 0.00003 3.10794 D27 1.04515 -0.00000 0.00000 0.00003 0.00003 1.04518 D28 -3.10696 0.00000 -0.00002 0.00005 0.00003 -3.10693 D29 -1.08426 -0.00000 -0.00001 0.00004 0.00003 -1.08423 D30 -3.14010 -0.00000 0.00010 -0.00014 -0.00005 -3.14014 D31 -1.02381 -0.00000 0.00007 -0.00012 -0.00005 -1.02386 D32 1.02540 -0.00000 0.00008 -0.00015 -0.00006 1.02534 D33 1.01336 0.00000 0.00009 -0.00015 -0.00005 1.01331 D34 3.12965 0.00000 0.00006 -0.00012 -0.00006 3.12959 D35 -1.10433 -0.00000 0.00008 -0.00015 -0.00007 -1.10440 D36 -1.01135 0.00000 0.00010 -0.00013 -0.00003 -1.01138 D37 1.10494 0.00000 0.00007 -0.00010 -0.00004 1.10490 D38 -3.12904 -0.00000 0.00008 -0.00013 -0.00005 -3.12908 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004896 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-1.804377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.406849 -1.812429 0.992845 2 6 0 0.046199 -0.825493 1.512704 3 8 0 1.291474 -0.848262 2.100621 4 6 0 2.346578 -0.094281 1.480046 5 6 0 6.139443 0.081475 2.414932 6 6 0 4.840250 0.369583 1.655564 7 6 0 3.635128 -0.380757 2.237457 8 6 0 -0.696980 0.486288 1.650895 9 1 0 -1.674900 0.408941 1.174045 10 1 0 -0.818668 0.725862 2.713242 11 1 0 -0.135912 1.310481 1.196966 12 1 0 2.117996 0.981611 1.504650 13 1 0 2.438199 -0.399754 0.428598 14 1 0 3.816871 -1.462576 2.217669 15 1 0 3.491194 -0.104513 3.290226 16 1 0 4.641544 1.450697 1.669342 17 1 0 4.966808 0.095226 0.598818 18 1 0 6.983444 0.628099 1.979945 19 1 0 6.056580 0.376937 3.467787 20 1 0 6.383984 -0.987136 2.388983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203972 0.000000 3 O 2.245237 1.377270 0.000000 4 C 3.281883 2.414017 1.437653 0.000000 5 C 6.961547 6.226092 4.946312 3.910336 0.000000 6 C 5.721226 4.942827 3.778231 2.542514 1.532171 7 C 4.465011 3.688288 2.393742 1.521875 2.552792 8 C 2.408589 1.513995 2.436642 3.103142 6.890885 9 H 2.564228 2.144924 3.352384 4.064376 7.919027 10 H 3.093909 2.143825 2.702937 3.494594 6.994250 11 H 3.141280 2.166850 2.741203 2.866400 6.509530 12 H 3.800453 2.749187 2.094458 1.100180 4.220295 13 H 3.226193 2.660489 2.076487 1.098750 4.228039 14 H 4.411621 3.888549 2.601675 2.139645 2.795951 15 H 4.836287 3.943017 2.609040 2.141729 2.795344 16 H 6.049124 5.130571 4.085851 2.773023 2.162030 17 H 5.715820 5.088743 4.080890 2.770935 2.161835 18 H 7.845188 7.103282 5.881558 4.719350 1.095605 19 H 7.259103 6.433728 5.106514 4.235242 1.096661 20 H 6.981814 6.400118 5.102558 4.233676 1.096542 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.538461 4.456791 0.000000 9 H 6.533038 5.472739 1.090732 0.000000 10 H 5.767926 4.613814 1.095803 1.789609 0.000000 11 H 5.085056 4.261884 1.095510 1.783756 1.762676 12 H 2.794283 2.166735 2.861961 3.850106 3.185922 13 H 2.804849 2.169095 3.479716 4.257612 4.134464 14 H 2.172573 1.097157 4.949157 5.895021 5.150056 15 H 2.171828 1.097884 4.536216 5.606281 4.426889 16 H 1.099309 2.165606 5.424966 6.420906 5.606159 17 H 1.099091 2.164502 5.773932 6.673949 6.191949 18 H 2.182965 3.506469 7.688778 8.698531 7.837107 19 H 2.182582 2.819794 6.994542 8.064618 6.925325 20 H 2.182134 2.819018 7.270200 8.268659 7.410648 11 12 13 14 15 11 H 0.000000 12 H 2.298462 0.000000 13 H 3.184547 1.780052 0.000000 14 H 4.935198 3.060820 2.496218 0.000000 15 H 4.420390 2.500723 3.063475 1.760903 0.000000 16 H 4.802800 2.572053 3.133423 3.076996 2.523736 17 H 5.279430 3.118002 2.582217 2.523842 3.075875 18 H 7.194716 4.901373 4.911458 3.801923 3.801232 19 H 6.661463 4.442069 4.788799 3.156406 2.616204 20 H 7.014913 4.780864 4.444924 2.616383 3.155867 16 17 18 19 20 16 H 0.000000 17 H 1.757589 0.000000 18 H 2.501528 2.501657 0.000000 19 H 2.527784 3.081873 1.770828 0.000000 20 H 3.081722 2.526774 1.770776 1.769662 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4221857 0.7002275 0.6660227 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3115888568 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000172 0.001789 -0.000543 Rot= 1.000000 -0.000289 0.000013 -0.000003 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314400750 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001022950 -0.000659243 0.002152642 2 6 0.001235456 0.001745151 -0.002566044 3 8 0.000284386 -0.002687839 -0.000704017 4 6 -0.000494516 0.001605705 0.001117551 5 6 -0.000003170 0.000000832 -0.000002403 6 6 0.000000981 -0.000003420 0.000001279 7 6 0.000001033 0.000003109 -0.000002011 8 6 -0.000003706 0.000006724 0.000000706 9 1 0.000001195 -0.000002750 -0.000000476 10 1 0.000001427 0.000000325 -0.000000269 11 1 -0.000004535 -0.000001435 0.000001645 12 1 0.000003129 -0.000003466 0.000001668 13 1 -0.000000690 -0.000004131 -0.000000351 14 1 0.000000031 -0.000000390 0.000000461 15 1 0.000000552 0.000000202 0.000001916 16 1 0.000000817 0.000000886 -0.000000931 17 1 0.000000440 -0.000000175 -0.000000804 18 1 0.000000366 -0.000000542 -0.000000548 19 1 -0.000000331 0.000000853 -0.000000086 20 1 0.000000084 -0.000000393 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687839 RMS 0.000696950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002981816 RMS 0.000397693 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.04D-08 DEPred=-1.80D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.94D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00045 0.00188 0.00233 0.00248 0.00292 Eigenvalues --- 0.03525 0.03791 0.04022 0.04158 0.04625 Eigenvalues --- 0.05175 0.05422 0.05468 0.06230 0.06426 Eigenvalues --- 0.06536 0.07982 0.08337 0.10751 0.11212 Eigenvalues --- 0.12793 0.13268 0.13933 0.14560 0.14945 Eigenvalues --- 0.15117 0.16136 0.16600 0.17764 0.18245 Eigenvalues --- 0.20952 0.22227 0.24109 0.26649 0.29087 Eigenvalues --- 0.29383 0.31489 0.33317 0.34049 0.34319 Eigenvalues --- 0.34562 0.34693 0.34800 0.34830 0.34848 Eigenvalues --- 0.34972 0.35015 0.35087 0.35568 0.36125 Eigenvalues --- 0.37022 0.43950 0.896801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.82872351D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96233 0.13170 -0.12452 0.03049 Iteration 1 RMS(Cart)= 0.00013853 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27518 -0.00000 -0.00000 -0.00000 -0.00000 2.27518 R2 2.60266 0.00001 0.00000 0.00000 0.00000 2.60267 R3 2.86104 0.00000 0.00000 0.00001 0.00001 2.86104 R4 2.71677 -0.00000 -0.00001 -0.00001 -0.00002 2.71675 R5 2.87593 -0.00000 -0.00000 0.00000 -0.00000 2.87593 R6 2.07904 -0.00000 -0.00000 -0.00001 -0.00001 2.07903 R7 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 R8 2.89538 -0.00000 -0.00000 -0.00001 -0.00001 2.89537 R9 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 R10 2.07239 0.00000 -0.00000 0.00000 0.00000 2.07239 R11 2.07216 0.00000 -0.00000 0.00000 0.00000 2.07216 R12 2.89932 -0.00000 0.00000 -0.00001 -0.00000 2.89931 R13 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R15 2.07333 0.00000 -0.00000 0.00000 0.00000 2.07333 R16 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 R17 2.06119 -0.00000 0.00000 -0.00000 -0.00000 2.06118 R18 2.07077 -0.00000 -0.00000 -0.00000 -0.00000 2.07076 R19 2.07021 -0.00000 0.00000 -0.00001 -0.00001 2.07021 A1 2.10714 0.00003 0.00001 -0.00003 -0.00002 2.10712 A2 2.17116 -0.00009 -0.00002 0.00000 -0.00002 2.17115 A3 2.00335 -0.00000 0.00001 0.00003 0.00003 2.00338 A4 2.06081 0.00002 0.00003 0.00006 0.00009 2.06090 A5 1.88372 0.00000 0.00000 0.00001 0.00001 1.88373 A6 1.92916 0.00000 -0.00000 0.00001 0.00001 1.92917 A7 1.90548 -0.00000 -0.00001 -0.00001 -0.00002 1.90546 A8 1.92716 -0.00000 0.00000 -0.00001 -0.00001 1.92715 A9 1.93191 -0.00000 0.00000 -0.00001 -0.00001 1.93190 A10 1.88663 0.00000 0.00000 0.00002 0.00002 1.88665 A11 1.94188 0.00000 0.00000 0.00001 0.00001 1.94188 A12 1.94023 -0.00000 -0.00000 -0.00000 -0.00001 1.94022 A13 1.93973 0.00000 0.00000 0.00000 0.00000 1.93973 A14 1.88069 0.00000 -0.00000 -0.00000 -0.00000 1.88069 A15 1.88076 -0.00000 0.00000 -0.00000 -0.00000 1.88076 A16 1.87772 0.00000 0.00000 -0.00000 -0.00000 1.87772 A17 1.96720 -0.00000 0.00000 -0.00001 -0.00001 1.96720 A18 1.90920 -0.00000 0.00000 -0.00001 -0.00000 1.90920 A19 1.90916 0.00000 -0.00000 0.00001 0.00000 1.90916 A20 1.91159 0.00000 -0.00001 0.00001 0.00001 1.91159 A21 1.91030 0.00000 0.00000 0.00000 0.00001 1.91031 A22 1.85288 -0.00000 0.00000 -0.00000 -0.00000 1.85287 A23 1.96518 0.00000 -0.00000 0.00001 0.00000 1.96518 A24 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89323 A25 1.89533 0.00000 0.00000 0.00001 0.00001 1.89534 A26 1.92332 -0.00000 -0.00000 -0.00000 -0.00000 1.92332 A27 1.92155 -0.00000 0.00000 -0.00000 0.00000 1.92155 A28 1.86200 -0.00000 0.00000 -0.00001 -0.00000 1.86200 A29 1.91639 -0.00001 -0.00000 -0.00004 -0.00004 1.91635 A30 1.90967 -0.00000 0.00002 -0.00002 0.00000 1.90968 A31 1.94189 0.00001 -0.00002 0.00003 0.00002 1.94190 A32 1.91747 0.00000 0.00001 0.00001 0.00002 1.91750 A33 1.90857 -0.00000 -0.00002 0.00001 -0.00001 1.90856 A34 1.86930 -0.00000 0.00001 -0.00000 0.00001 1.86931 D1 1.94779 0.00298 -0.00000 0.00000 -0.00000 1.94779 D2 -1.25073 0.00184 -0.00005 -0.00003 -0.00009 -1.25082 D3 -0.04207 -0.00059 0.00018 -0.00001 0.00018 -0.04189 D4 2.06369 -0.00059 0.00020 -0.00002 0.00018 2.06387 D5 -2.15741 -0.00059 0.00022 -0.00002 0.00020 -2.15721 D6 -3.12435 0.00059 0.00024 0.00003 0.00027 -3.12409 D7 -1.01859 0.00059 0.00026 0.00002 0.00027 -1.01832 D8 1.04349 0.00059 0.00027 0.00002 0.00029 1.04378 D9 -3.05343 0.00000 -0.00001 0.00001 0.00000 -3.05343 D10 1.12060 0.00000 -0.00001 0.00001 0.00000 1.12060 D11 -0.95246 -0.00000 -0.00001 -0.00001 -0.00002 -0.95247 D12 3.13632 -0.00000 -0.00002 -0.00001 -0.00003 3.13629 D13 1.00297 -0.00000 -0.00001 -0.00001 -0.00002 1.00295 D14 -1.01429 -0.00000 -0.00002 -0.00001 -0.00002 -1.01432 D15 -1.03646 0.00000 -0.00002 -0.00000 -0.00002 -1.03648 D16 3.11337 0.00000 -0.00001 -0.00000 -0.00001 3.11336 D17 1.09611 0.00000 -0.00001 0.00000 -0.00001 1.09610 D18 1.05202 0.00000 -0.00001 -0.00000 -0.00001 1.05201 D19 -1.08133 0.00000 -0.00000 -0.00000 -0.00000 -1.08133 D20 -3.09859 0.00000 -0.00001 0.00000 -0.00000 -3.09859 D21 3.14114 0.00000 0.00000 -0.00002 -0.00002 3.14113 D22 -1.01097 0.00000 -0.00000 -0.00001 -0.00002 -1.01098 D23 1.01173 -0.00000 -0.00000 -0.00002 -0.00002 1.01171 D24 -1.04583 0.00000 -0.00000 -0.00002 -0.00002 -1.04585 D25 1.08525 0.00000 -0.00001 -0.00001 -0.00002 1.08523 D26 3.10794 -0.00000 -0.00000 -0.00002 -0.00002 3.10792 D27 1.04518 -0.00000 -0.00000 -0.00002 -0.00002 1.04516 D28 -3.10693 0.00000 -0.00001 -0.00001 -0.00002 -3.10695 D29 -1.08423 -0.00000 -0.00000 -0.00002 -0.00002 -1.08425 D30 -3.14014 -0.00000 0.00003 -0.00006 -0.00003 -3.14017 D31 -1.02386 -0.00000 0.00002 -0.00006 -0.00004 -1.02390 D32 1.02534 -0.00000 0.00003 -0.00007 -0.00005 1.02530 D33 1.01331 0.00000 0.00003 -0.00005 -0.00002 1.01328 D34 3.12959 0.00000 0.00002 -0.00005 -0.00003 3.12956 D35 -1.10440 -0.00000 0.00003 -0.00006 -0.00004 -1.10443 D36 -1.01138 0.00000 0.00003 -0.00005 -0.00003 -1.01141 D37 1.10490 -0.00000 0.00002 -0.00005 -0.00003 1.10487 D38 -3.12908 -0.00000 0.00002 -0.00006 -0.00004 -3.12912 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.612920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.204 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3773 -DE/DX = 0.0 ! ! R3 R(2,8) 1.514 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4377 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0955 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7302 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.3985 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 114.7834 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0757 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.929 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5325 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.1757 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.418 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6906 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0958 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2614 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.167 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1384 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7556 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7595 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5854 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7125 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3893 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3868 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5258 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4523 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.162 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5965 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4746 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5944 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1982 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0967 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6849 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.8012 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.4162 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.2619 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8632 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.3527 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.1033 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 111.6 -DE/DX = 0.003 ! ! D2 D(8,2,3,4) -71.6617 -DE/DX = 0.0018 ! ! D3 D(1,2,8,9) -2.4103 -DE/DX = -0.0006 ! ! D4 D(1,2,8,10) 118.2409 -DE/DX = -0.0006 ! ! D5 D(1,2,8,11) -123.6106 -DE/DX = -0.0006 ! ! D6 D(3,2,8,9) -179.0122 -DE/DX = 0.0006 ! ! D7 D(3,2,8,10) -58.361 -DE/DX = 0.0006 ! ! D8 D(3,2,8,11) 59.7875 -DE/DX = 0.0006 ! ! D9 D(2,3,4,7) -174.9487 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 64.2057 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -54.5718 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.6979 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.466 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.1147 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.385 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.3831 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.8024 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2764 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.9555 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5362 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9741 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.924 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.968 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9219 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.18 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.072 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8843 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0138 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1218 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9169 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6627 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7477 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0582 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3124 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2772 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9478 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3064 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01463744 RMS(Int)= 0.00407259 Iteration 2 RMS(Cart)= 0.00015234 RMS(Int)= 0.00407070 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00407070 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407070 Iteration 1 RMS(Cart)= 0.00559112 RMS(Int)= 0.00155384 Iteration 2 RMS(Cart)= 0.00213449 RMS(Int)= 0.00172737 Iteration 3 RMS(Cart)= 0.00081440 RMS(Int)= 0.00187123 Iteration 4 RMS(Cart)= 0.00031067 RMS(Int)= 0.00193461 Iteration 5 RMS(Cart)= 0.00011851 RMS(Int)= 0.00195987 Iteration 6 RMS(Cart)= 0.00004520 RMS(Int)= 0.00196966 Iteration 7 RMS(Cart)= 0.00001724 RMS(Int)= 0.00197341 Iteration 8 RMS(Cart)= 0.00000658 RMS(Int)= 0.00197485 Iteration 9 RMS(Cart)= 0.00000251 RMS(Int)= 0.00197540 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00197561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.434700 -1.830936 1.040500 2 6 0 0.044453 -0.834673 1.517563 3 8 0 1.291966 -0.861543 2.100546 4 6 0 2.341831 -0.093773 1.488058 5 6 0 6.137323 0.082585 2.412068 6 6 0 4.834279 0.377255 1.661879 7 6 0 3.634238 -0.386852 2.236323 8 6 0 -0.681319 0.488975 1.633608 9 1 0 -1.667411 0.411146 1.173952 10 1 0 -0.783600 0.756872 2.691260 11 1 0 -0.117982 1.294679 1.150174 12 1 0 2.109107 0.980689 1.530243 13 1 0 2.430858 -0.382488 0.431651 14 1 0 3.820168 -1.467507 2.199042 15 1 0 3.493043 -0.127597 3.293785 16 1 0 4.631362 1.457233 1.693166 17 1 0 4.958106 0.119853 0.600543 18 1 0 6.977596 0.639256 1.982630 19 1 0 6.057090 0.361348 3.469680 20 1 0 6.385975 -0.984521 2.368664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204042 0.000000 3 O 2.246063 1.377273 0.000000 4 C 3.305627 2.414073 1.437647 0.000000 5 C 6.980992 6.226119 4.946302 3.910326 0.000000 6 C 5.746682 4.942876 3.778231 2.542514 1.532168 7 C 4.480138 3.688322 2.393743 1.521877 2.552780 8 C 2.407194 1.514019 2.436346 3.082242 6.874956 9 H 2.562092 2.144903 3.352048 4.053101 7.909156 10 H 3.089254 2.143887 2.697441 3.455375 6.959295 11 H 3.143535 2.166910 2.745989 2.844758 6.495413 12 H 3.823093 2.749272 2.094465 1.100186 4.220276 13 H 3.268046 2.660565 2.076482 1.098762 4.228028 14 H 4.424726 3.888562 2.601672 2.139655 2.795956 15 H 4.837957 3.943056 2.609068 2.141747 2.795320 16 H 6.074785 5.130634 4.085859 2.773020 2.162035 17 H 5.751652 5.088814 4.080898 2.770959 2.161843 18 H 7.869663 7.103325 5.881555 4.719349 1.095610 19 H 7.269826 6.433742 5.106505 4.235223 1.096672 20 H 7.000147 6.400135 5.102543 4.233675 1.096552 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.516801 4.444589 0.000000 9 H 6.520060 5.465612 1.090743 0.000000 10 H 5.724011 4.586106 1.095836 1.789657 0.000000 11 H 5.062450 4.252814 1.095544 1.783795 1.762733 12 H 2.794284 2.166735 2.835302 3.835806 3.125029 13 H 2.804835 2.169097 3.448158 4.239891 4.091053 14 H 2.172582 1.097168 4.940741 5.890133 5.136616 15 H 2.171844 1.097896 4.534495 5.604839 4.408514 16 H 1.099320 2.165623 5.400523 6.406124 5.550542 17 H 1.099101 2.164521 5.745136 6.656660 6.143621 18 H 2.182965 3.506465 7.668336 8.685744 7.794367 19 H 2.182583 2.819784 6.985242 8.058583 6.896189 20 H 2.182142 2.819003 7.256593 8.260282 7.385075 11 12 13 14 15 11 H 0.000000 12 H 2.281001 0.000000 13 H 3.134606 1.780079 0.000000 14 H 4.923294 3.060831 2.496221 0.000000 15 H 4.433671 2.500731 3.063497 1.760918 0.000000 16 H 4.783047 2.572044 3.133402 3.077020 2.523774 17 H 5.239178 3.118041 2.582218 2.523849 3.075905 18 H 7.174246 4.901370 4.911448 3.801926 3.801224 19 H 6.662037 4.442024 4.788786 3.156430 2.616170 20 H 6.998638 4.780858 4.444931 2.616375 3.155824 16 17 18 19 20 16 H 0.000000 17 H 1.757603 0.000000 18 H 2.501538 2.501657 0.000000 19 H 2.527779 3.081888 1.770842 0.000000 20 H 3.081741 2.526798 1.770787 1.769679 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4373967 0.7004422 0.6650969 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3274101631 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.33D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008343 -0.036689 0.007741 Rot= 0.999989 0.004703 -0.000444 0.000211 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314698891 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000021618 -0.000468172 0.001627768 2 6 -0.000343158 0.001266370 0.000652571 3 8 0.000270931 -0.003514932 -0.002457483 4 6 -0.000416653 0.002096901 0.001389023 5 6 0.000004116 -0.000003452 0.000000819 6 6 0.000002672 0.000001250 0.000015478 7 6 0.000001824 -0.000033704 -0.000037852 8 6 0.000440694 0.000742907 -0.001178403 9 1 0.000078185 -0.000017252 -0.000042026 10 1 0.000067081 -0.000194525 -0.000009404 11 1 -0.000360152 0.000195450 -0.000000645 12 1 0.000169690 -0.000098945 0.000003106 13 1 0.000065591 0.000030052 0.000034056 14 1 0.000010070 0.000005027 0.000021122 15 1 -0.000007360 -0.000002651 -0.000007627 16 1 -0.000000489 -0.000006953 -0.000001272 17 1 0.000001795 -0.000000262 -0.000001874 18 1 -0.000003936 -0.000002705 0.000001549 19 1 -0.000000498 -0.000001553 -0.000009867 20 1 -0.000002022 0.000007150 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003514932 RMS 0.000734687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871305 RMS 0.000487089 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00045 0.00188 0.00233 0.00248 0.00292 Eigenvalues --- 0.03525 0.03789 0.04022 0.04158 0.04625 Eigenvalues --- 0.05175 0.05422 0.05468 0.06230 0.06426 Eigenvalues --- 0.06535 0.07982 0.08337 0.10751 0.11212 Eigenvalues --- 0.12793 0.13268 0.13929 0.14560 0.14945 Eigenvalues --- 0.15116 0.16135 0.16600 0.17764 0.18248 Eigenvalues --- 0.20950 0.22225 0.24107 0.26649 0.29088 Eigenvalues --- 0.29383 0.31490 0.33316 0.34049 0.34318 Eigenvalues --- 0.34561 0.34693 0.34800 0.34830 0.34848 Eigenvalues --- 0.34972 0.35015 0.35087 0.35568 0.36119 Eigenvalues --- 0.37024 0.43952 0.896801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34021211D-04 EMin= 4.53776776D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05395495 RMS(Int)= 0.00181607 Iteration 2 RMS(Cart)= 0.00209663 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00004697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004697 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27531 -0.00027 0.00000 0.00022 0.00022 2.27553 R2 2.60267 -0.00033 0.00000 -0.00248 -0.00248 2.60018 R3 2.86108 0.00043 0.00000 0.00096 0.00096 2.86205 R4 2.71676 0.00034 0.00000 0.00076 0.00076 2.71752 R5 2.87593 0.00000 0.00000 0.00011 0.00011 2.87604 R6 2.07905 -0.00013 0.00000 -0.00032 -0.00032 2.07873 R7 2.07636 -0.00004 0.00000 -0.00013 -0.00013 2.07623 R8 2.89538 -0.00000 0.00000 -0.00000 -0.00000 2.89538 R9 2.07040 -0.00001 0.00000 -0.00001 -0.00001 2.07039 R10 2.07241 -0.00001 0.00000 -0.00004 -0.00004 2.07237 R11 2.07218 -0.00001 0.00000 -0.00003 -0.00003 2.07215 R12 2.89932 -0.00000 0.00000 0.00004 0.00004 2.89936 R13 2.07741 -0.00001 0.00000 -0.00003 -0.00003 2.07739 R14 2.07700 0.00000 0.00000 0.00004 0.00004 2.07704 R15 2.07335 -0.00000 0.00000 -0.00010 -0.00010 2.07324 R16 2.07472 -0.00001 0.00000 -0.00006 -0.00006 2.07466 R17 2.06120 -0.00005 0.00000 -0.00018 -0.00018 2.06103 R18 2.07083 -0.00006 0.00000 -0.00081 -0.00081 2.07002 R19 2.07028 -0.00004 0.00000 0.00077 0.00077 2.07105 A1 2.10835 -0.00130 0.00000 -0.00430 -0.00455 2.10379 A2 2.16880 0.00022 0.00000 0.00121 0.00096 2.16976 A3 2.00294 0.00108 0.00000 0.00614 0.00589 2.00883 A4 2.06089 0.00104 0.00000 0.00418 0.00418 2.06507 A5 1.88372 -0.00014 0.00000 -0.00132 -0.00132 1.88240 A6 1.92917 0.00015 0.00000 0.00043 0.00043 1.92960 A7 1.90546 0.00008 0.00000 0.00081 0.00081 1.90627 A8 1.92715 -0.00006 0.00000 -0.00040 -0.00040 1.92675 A9 1.93190 -0.00004 0.00000 -0.00068 -0.00068 1.93123 A10 1.88665 0.00002 0.00000 0.00117 0.00117 1.88781 A11 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A12 1.94022 -0.00000 0.00000 -0.00003 -0.00003 1.94019 A13 1.93974 0.00000 0.00000 -0.00001 -0.00001 1.93973 A14 1.88069 0.00000 0.00000 0.00001 0.00001 1.88071 A15 1.88076 0.00000 0.00000 0.00004 0.00004 1.88080 A16 1.87772 0.00000 0.00000 -0.00000 -0.00000 1.87771 A17 1.96719 0.00000 0.00000 -0.00002 -0.00002 1.96717 A18 1.90920 0.00000 0.00000 0.00003 0.00003 1.90923 A19 1.90916 -0.00000 0.00000 -0.00009 -0.00009 1.90907 A20 1.91159 -0.00000 0.00000 -0.00004 -0.00004 1.91155 A21 1.91031 0.00000 0.00000 0.00011 0.00011 1.91042 A22 1.85287 0.00000 0.00000 0.00002 0.00002 1.85289 A23 1.96517 0.00001 0.00000 0.00004 0.00004 1.96521 A24 1.89324 0.00001 0.00000 0.00022 0.00022 1.89346 A25 1.89534 -0.00001 0.00000 -0.00050 -0.00050 1.89484 A26 1.92332 -0.00001 0.00000 0.00047 0.00047 1.92378 A27 1.92155 0.00000 0.00000 -0.00017 -0.00017 1.92139 A28 1.86200 -0.00000 0.00000 -0.00008 -0.00008 1.86192 A29 1.91632 -0.00015 0.00000 -0.00339 -0.00341 1.91291 A30 1.90969 -0.00036 0.00000 0.00827 0.00827 1.91797 A31 1.94190 0.00066 0.00000 -0.00494 -0.00496 1.93695 A32 1.91749 0.00012 0.00000 0.00428 0.00427 1.92176 A33 1.90857 -0.00024 0.00000 -0.00553 -0.00557 1.90301 A34 1.86931 -0.00003 0.00000 0.00155 0.00156 1.87087 D1 2.01062 0.00287 0.00000 0.00000 0.00000 2.01062 D2 -1.21202 0.00284 0.00000 0.03992 0.03985 -1.17218 D3 -0.05431 0.00003 0.00000 0.10467 0.10471 0.05039 D4 2.05144 -0.00015 0.00000 0.11302 0.11305 2.16449 D5 -2.16963 -0.00001 0.00000 0.11714 0.11715 -2.05248 D6 -3.11166 0.00014 0.00000 0.06345 0.06343 -3.04823 D7 -1.00591 -0.00004 0.00000 0.07180 0.07177 -0.93413 D8 1.05620 0.00010 0.00000 0.07592 0.07588 1.13208 D9 -3.05343 0.00005 0.00000 0.04828 0.04828 -3.00515 D10 1.12061 0.00013 0.00000 0.04934 0.04934 1.16994 D11 -0.95247 -0.00003 0.00000 0.04715 0.04715 -0.90533 D12 3.13629 -0.00002 0.00000 0.00409 0.00409 3.14038 D13 1.00295 -0.00002 0.00000 0.00332 0.00332 1.00627 D14 -1.01432 -0.00002 0.00000 0.00356 0.00356 -1.01075 D15 -1.03649 0.00003 0.00000 0.00355 0.00355 -1.03293 D16 3.11336 0.00003 0.00000 0.00278 0.00278 3.11614 D17 1.09610 0.00003 0.00000 0.00302 0.00302 1.09912 D18 1.05201 -0.00001 0.00000 0.00431 0.00431 1.05632 D19 -1.08133 -0.00002 0.00000 0.00354 0.00354 -1.07779 D20 -3.09859 -0.00001 0.00000 0.00378 0.00378 -3.09481 D21 3.14113 0.00000 0.00000 0.00010 0.00010 3.14122 D22 -1.01098 0.00000 0.00000 0.00006 0.00006 -1.01093 D23 1.01171 -0.00000 0.00000 0.00004 0.00004 1.01175 D24 -1.04585 0.00000 0.00000 0.00009 0.00009 -1.04576 D25 1.08523 -0.00000 0.00000 0.00005 0.00005 1.08528 D26 3.10792 -0.00000 0.00000 0.00003 0.00003 3.10796 D27 1.04516 -0.00000 0.00000 0.00006 0.00006 1.04522 D28 -3.10695 -0.00000 0.00000 0.00001 0.00001 -3.10693 D29 -1.08425 -0.00000 0.00000 -0.00000 -0.00000 -1.08425 D30 -3.14017 -0.00001 0.00000 -0.00051 -0.00051 -3.14069 D31 -1.02390 0.00001 0.00000 0.00013 0.00013 -1.02377 D32 1.02530 0.00000 0.00000 0.00021 0.00021 1.02551 D33 1.01328 -0.00001 0.00000 -0.00051 -0.00051 1.01277 D34 3.12956 0.00001 0.00000 0.00013 0.00013 3.12969 D35 -1.10443 -0.00000 0.00000 0.00021 0.00021 -1.10422 D36 -1.01141 -0.00001 0.00000 -0.00057 -0.00057 -1.01198 D37 1.10487 0.00001 0.00000 0.00008 0.00008 1.10494 D38 -3.12912 0.00000 0.00000 0.00015 0.00015 -3.12897 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.260944 0.001800 NO RMS Displacement 0.054199 0.001200 NO Predicted change in Energy=-7.081594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.408276 -1.854967 1.075229 2 6 0 0.046669 -0.844037 1.545375 3 8 0 1.289987 -0.844905 2.134799 4 6 0 2.334148 -0.065788 1.525960 5 6 0 6.144039 0.064734 2.397147 6 6 0 4.831335 0.388442 1.676345 7 6 0 3.636417 -0.388289 2.244553 8 6 0 -0.686801 0.480113 1.594856 9 1 0 -1.692298 0.356750 1.190786 10 1 0 -0.737722 0.839570 2.628354 11 1 0 -0.158548 1.243291 1.012089 12 1 0 2.109620 1.008307 1.603029 13 1 0 2.404834 -0.325341 0.460706 14 1 0 3.816258 -1.468050 2.170854 15 1 0 3.512304 -0.161611 3.311568 16 1 0 4.633974 1.467728 1.744649 17 1 0 4.938177 0.164104 0.605679 18 1 0 6.980402 0.631147 1.972857 19 1 0 6.080883 0.310296 3.464084 20 1 0 6.386979 -1.001497 2.316415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204157 0.000000 3 O 2.242100 1.375958 0.000000 4 C 3.305331 2.416321 1.438048 0.000000 5 C 6.954535 6.223287 4.945512 3.910406 0.000000 6 C 5.731296 4.942589 3.777892 2.542613 1.532167 7 C 4.458476 3.685492 2.392964 1.521936 2.552779 8 C 2.408358 1.514530 2.440267 3.070649 6.890326 9 H 2.560031 2.142809 3.350994 4.062407 7.934026 10 H 3.127501 2.150034 2.681913 3.386935 6.929103 11 H 3.108948 2.164127 2.778362 2.862042 6.559725 12 H 3.849249 2.773133 2.094987 1.100015 4.218708 13 H 3.260519 2.646978 2.077358 1.098694 4.228903 14 H 4.381414 3.871746 2.602240 2.139832 2.796284 15 H 4.820749 3.949148 2.605833 2.141409 2.795251 16 H 6.075583 5.140751 4.084450 2.772849 2.162046 17 H 5.734256 5.081951 4.082352 2.771414 2.161790 18 H 7.847233 7.101800 5.880967 4.719440 1.095604 19 H 7.245977 6.436277 5.104329 4.235066 1.096651 20 H 6.960205 6.388961 5.102630 4.233889 1.096533 6 7 8 9 10 6 C 0.000000 7 C 1.534275 0.000000 8 C 5.519499 4.457179 0.000000 9 H 6.541755 5.482765 1.090650 0.000000 10 H 5.667824 4.559390 1.095408 1.791907 0.000000 11 H 5.105971 4.310775 1.095951 1.780527 1.763731 12 H 2.792372 2.166367 2.845878 3.879311 3.031026 13 H 2.806273 2.168610 3.390171 4.217198 3.991412 14 H 2.172898 1.097114 4.940106 5.885118 5.125734 15 H 2.171717 1.097865 4.581636 5.643961 4.419487 16 H 1.099306 2.165599 5.413729 6.446918 5.480021 17 H 1.099122 2.164630 5.720027 6.659029 6.063275 18 H 2.182960 3.506466 7.678001 8.712213 7.748713 19 H 2.182541 2.819696 7.023132 8.098913 6.889989 20 H 2.182120 2.819003 7.263207 8.269619 7.365338 11 12 13 14 15 11 H 0.000000 12 H 2.355634 0.000000 13 H 3.055415 1.780638 0.000000 14 H 4.949060 3.060619 2.494495 0.000000 15 H 4.553736 2.501067 3.062794 1.760795 0.000000 16 H 4.853378 2.569725 3.135708 3.077190 2.523514 17 H 5.225555 3.115786 2.584260 2.524362 3.075880 18 H 7.229274 4.899341 4.912972 3.802320 3.801094 19 H 6.768549 4.440909 4.789326 3.156499 2.616019 20 H 7.041610 4.779544 4.445033 2.616767 3.155867 16 17 18 19 20 16 H 0.000000 17 H 1.757620 0.000000 18 H 2.501534 2.501597 0.000000 19 H 2.527776 3.081822 1.770830 0.000000 20 H 3.081723 2.526711 1.770793 1.769644 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4111220 0.7022212 0.6655466 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4043401463 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.004006 -0.040741 0.012820 Rot= 0.999984 0.005649 -0.000013 -0.000188 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314767954 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001517569 -0.000706993 0.002964573 2 6 0.001910145 0.002156283 -0.003471718 3 8 0.000458669 -0.003702668 -0.000968562 4 6 -0.000811631 0.002199440 0.001566196 5 6 -0.000003284 -0.000001245 -0.000000202 6 6 -0.000011180 -0.000008943 0.000005255 7 6 0.000013910 0.000015867 0.000000249 8 6 0.000089991 0.000045183 -0.000031212 9 1 -0.000059345 0.000029649 0.000026728 10 1 -0.000042776 -0.000039189 -0.000002200 11 1 0.000038214 -0.000038590 -0.000044664 12 1 -0.000069954 0.000025887 -0.000034881 13 1 0.000004192 0.000027933 -0.000010765 14 1 -0.000000332 0.000001625 0.000001569 15 1 -0.000002807 -0.000002539 0.000008636 16 1 0.000002438 -0.000000054 -0.000002013 17 1 0.000002017 0.000001328 -0.000005708 18 1 -0.000000415 -0.000002001 -0.000001656 19 1 -0.000002209 0.000000733 0.000000200 20 1 0.000001926 -0.000001704 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702668 RMS 0.000955538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004201256 RMS 0.000563223 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.91D-05 DEPred=-7.08D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 7.0471D-01 7.4299D-01 Trust test= 9.75D-01 RLast= 2.48D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00195 0.00233 0.00249 0.00294 Eigenvalues --- 0.03428 0.03534 0.04022 0.04158 0.04626 Eigenvalues --- 0.05177 0.05422 0.05468 0.06193 0.06429 Eigenvalues --- 0.06565 0.07983 0.08337 0.10751 0.11208 Eigenvalues --- 0.12791 0.13263 0.13912 0.14550 0.14892 Eigenvalues --- 0.15118 0.16132 0.16601 0.17802 0.18613 Eigenvalues --- 0.20963 0.22261 0.24167 0.26761 0.29104 Eigenvalues --- 0.29387 0.31492 0.33336 0.34043 0.34318 Eigenvalues --- 0.34570 0.34693 0.34800 0.34827 0.34847 Eigenvalues --- 0.34966 0.35015 0.35089 0.35571 0.36304 Eigenvalues --- 0.37023 0.44354 0.896721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.68581712D-06 EMin= 4.80900907D-04 Quartic linear search produced a step of 0.01037. Iteration 1 RMS(Cart)= 0.00731169 RMS(Int)= 0.00002763 Iteration 2 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27553 0.00001 0.00000 0.00001 0.00001 2.27554 R2 2.60018 -0.00014 -0.00003 -0.00021 -0.00023 2.59995 R3 2.86205 -0.00002 0.00001 0.00025 0.00026 2.86231 R4 2.71752 -0.00006 0.00001 -0.00002 -0.00002 2.71750 R5 2.87604 0.00000 0.00000 -0.00003 -0.00003 2.87602 R6 2.07873 0.00004 -0.00000 0.00003 0.00003 2.07875 R7 2.07623 0.00000 -0.00000 0.00003 0.00002 2.07625 R8 2.89538 -0.00000 -0.00000 -0.00001 -0.00001 2.89536 R9 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 R10 2.07237 0.00000 -0.00000 0.00000 0.00000 2.07237 R11 2.07215 0.00000 -0.00000 0.00001 0.00001 2.07215 R12 2.89936 -0.00001 0.00000 -0.00005 -0.00005 2.89931 R13 2.07739 -0.00000 -0.00000 0.00001 0.00001 2.07740 R14 2.07704 0.00001 0.00000 0.00000 0.00000 2.07704 R15 2.07324 -0.00000 -0.00000 0.00003 0.00003 2.07327 R16 2.07466 0.00001 -0.00000 0.00002 0.00002 2.07468 R17 2.06103 0.00004 -0.00000 0.00011 0.00011 2.06114 R18 2.07002 -0.00001 -0.00001 -0.00016 -0.00017 2.06985 R19 2.07105 0.00002 0.00001 0.00007 0.00008 2.07113 A1 2.10379 0.00024 -0.00005 0.00052 0.00047 2.10426 A2 2.16976 -0.00014 0.00001 -0.00033 -0.00032 2.16944 A3 2.00883 -0.00016 0.00006 -0.00010 -0.00004 2.00879 A4 2.06507 -0.00038 0.00004 -0.00134 -0.00130 2.06378 A5 1.88240 0.00001 -0.00001 0.00021 0.00020 1.88260 A6 1.92960 -0.00005 0.00000 -0.00011 -0.00010 1.92950 A7 1.90627 0.00001 0.00001 -0.00018 -0.00017 1.90610 A8 1.92675 0.00005 -0.00000 0.00026 0.00026 1.92700 A9 1.93123 0.00001 -0.00001 0.00019 0.00018 1.93141 A10 1.88781 -0.00003 0.00001 -0.00038 -0.00037 1.88744 A11 1.94188 -0.00000 -0.00000 0.00002 0.00002 1.94190 A12 1.94019 -0.00000 -0.00000 -0.00003 -0.00003 1.94016 A13 1.93973 0.00000 -0.00000 0.00001 0.00001 1.93974 A14 1.88071 0.00000 0.00000 0.00000 0.00000 1.88071 A15 1.88080 -0.00000 0.00000 -0.00001 -0.00001 1.88078 A16 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87772 A17 1.96717 -0.00001 -0.00000 -0.00004 -0.00004 1.96713 A18 1.90923 0.00000 0.00000 -0.00001 -0.00001 1.90922 A19 1.90907 0.00000 -0.00000 0.00001 0.00001 1.90908 A20 1.91155 0.00000 -0.00000 0.00004 0.00004 1.91160 A21 1.91042 0.00000 0.00000 0.00002 0.00002 1.91044 A22 1.85289 -0.00000 0.00000 -0.00003 -0.00003 1.85286 A23 1.96521 0.00001 0.00000 0.00005 0.00005 1.96527 A24 1.89346 -0.00000 0.00000 -0.00010 -0.00010 1.89337 A25 1.89484 -0.00000 -0.00001 0.00015 0.00014 1.89499 A26 1.92378 -0.00000 0.00000 -0.00013 -0.00012 1.92366 A27 1.92139 0.00000 -0.00000 0.00009 0.00008 1.92147 A28 1.86192 -0.00000 -0.00000 -0.00007 -0.00007 1.86185 A29 1.91291 0.00007 -0.00004 0.00005 0.00001 1.91292 A30 1.91797 -0.00001 0.00009 0.00085 0.00094 1.91890 A31 1.93695 -0.00009 -0.00005 -0.00102 -0.00107 1.93588 A32 1.92176 -0.00005 0.00004 0.00003 0.00008 1.92184 A33 1.90301 0.00001 -0.00006 -0.00062 -0.00068 1.90232 A34 1.87087 0.00006 0.00002 0.00071 0.00073 1.87159 D1 2.01062 0.00420 0.00000 0.00000 -0.00000 2.01062 D2 -1.17218 0.00268 0.00041 0.00244 0.00286 -1.16932 D3 0.05039 -0.00078 0.00109 0.01205 0.01313 0.06353 D4 2.16449 -0.00080 0.00117 0.01266 0.01383 2.17832 D5 -2.05248 -0.00078 0.00122 0.01344 0.01466 -2.03782 D6 -3.04823 0.00080 0.00066 0.00947 0.01013 -3.03810 D7 -0.93413 0.00078 0.00074 0.01009 0.01083 -0.92330 D8 1.13208 0.00079 0.00079 0.01087 0.01166 1.14374 D9 -3.00515 -0.00003 0.00050 -0.01120 -0.01070 -3.01585 D10 1.16994 -0.00007 0.00051 -0.01159 -0.01108 1.15887 D11 -0.90533 -0.00001 0.00049 -0.01095 -0.01046 -0.91578 D12 3.14038 0.00001 0.00004 -0.00170 -0.00166 3.13872 D13 1.00627 0.00001 0.00003 -0.00150 -0.00147 1.00480 D14 -1.01075 0.00002 0.00004 -0.00145 -0.00141 -1.01217 D15 -1.03293 -0.00001 0.00004 -0.00154 -0.00150 -1.03444 D16 3.11614 -0.00001 0.00003 -0.00134 -0.00131 3.11483 D17 1.09912 -0.00000 0.00003 -0.00129 -0.00126 1.09786 D18 1.05632 -0.00001 0.00004 -0.00173 -0.00168 1.05464 D19 -1.07779 -0.00001 0.00004 -0.00153 -0.00149 -1.07928 D20 -3.09481 -0.00001 0.00004 -0.00148 -0.00144 -3.09625 D21 3.14122 -0.00000 0.00000 -0.00014 -0.00014 3.14108 D22 -1.01093 0.00000 0.00000 -0.00012 -0.00012 -1.01104 D23 1.01175 -0.00000 0.00000 -0.00015 -0.00015 1.01160 D24 -1.04576 -0.00000 0.00000 -0.00014 -0.00014 -1.04590 D25 1.08528 0.00000 0.00000 -0.00012 -0.00011 1.08516 D26 3.10796 -0.00000 0.00000 -0.00015 -0.00015 3.10780 D27 1.04522 -0.00000 0.00000 -0.00015 -0.00015 1.04507 D28 -3.10693 0.00000 0.00000 -0.00012 -0.00012 -3.10706 D29 -1.08425 -0.00000 -0.00000 -0.00016 -0.00016 -1.08441 D30 -3.14069 0.00000 -0.00001 0.00012 0.00011 -3.14058 D31 -1.02377 0.00000 0.00000 -0.00007 -0.00006 -1.02383 D32 1.02551 -0.00000 0.00000 -0.00017 -0.00017 1.02534 D33 1.01277 0.00000 -0.00001 0.00012 0.00012 1.01289 D34 3.12969 0.00000 0.00000 -0.00006 -0.00006 3.12963 D35 -1.10422 -0.00000 0.00000 -0.00016 -0.00016 -1.10438 D36 -1.01198 0.00000 -0.00001 0.00012 0.00011 -1.01187 D37 1.10494 -0.00000 0.00000 -0.00006 -0.00006 1.10488 D38 -3.12897 -0.00000 0.00000 -0.00017 -0.00017 -3.12914 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.032887 0.001800 NO RMS Displacement 0.007318 0.001200 NO Predicted change in Energy=-1.326881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.413347 -1.850377 1.065616 2 6 0 0.045843 -0.844406 1.542248 3 8 0 1.290434 -0.852866 2.128632 4 6 0 2.334009 -0.071474 1.521729 5 6 0 6.141934 0.068220 2.399949 6 6 0 4.830024 0.387956 1.675948 7 6 0 3.635517 -0.389826 2.243517 8 6 0 -0.682419 0.482447 1.599831 9 1 0 -1.692886 0.362602 1.207106 10 1 0 -0.720319 0.843318 2.633301 11 1 0 -0.158071 1.242549 1.009489 12 1 0 2.106198 1.002061 1.597160 13 1 0 2.407643 -0.331581 0.456798 14 1 0 3.817631 -1.469388 2.172320 15 1 0 3.508979 -0.161323 3.309869 16 1 0 4.630539 1.467022 1.741586 17 1 0 4.939345 0.161583 0.605958 18 1 0 6.978094 0.635186 1.976001 19 1 0 6.076280 0.316045 3.466213 20 1 0 6.386956 -0.997749 2.322063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204164 0.000000 3 O 2.242298 1.375836 0.000000 4 C 3.304618 2.415275 1.438039 0.000000 5 C 6.959394 6.223412 4.945610 3.910380 0.000000 6 C 5.733722 4.942163 3.777996 2.542626 1.532161 7 C 4.462505 3.685672 2.393119 1.521922 2.552725 8 C 2.408288 1.514668 2.440253 3.067860 6.883572 9 H 2.560179 2.142981 3.350637 4.062425 7.930570 10 H 3.131750 2.150770 2.678592 3.376589 6.909829 11 H 3.103950 2.163514 2.782338 2.863478 6.557628 12 H 3.842792 2.767222 2.094920 1.100030 4.219442 13 H 3.261194 2.649394 2.077240 1.098707 4.228547 14 H 4.389889 3.874788 2.601679 2.139759 2.796146 15 H 4.824336 3.947708 2.606817 2.141512 2.795191 16 H 6.074771 5.138275 4.085093 2.772968 2.162037 17 H 5.736774 5.082815 4.081935 2.771412 2.161791 18 H 7.851128 7.101650 5.881077 4.719454 1.095604 19 H 7.250622 6.435407 5.104880 4.235066 1.096653 20 H 6.967765 6.390723 5.102249 4.233780 1.096536 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.513777 4.451938 0.000000 9 H 6.539787 5.480162 1.090707 0.000000 10 H 5.650679 4.543773 1.095319 1.791929 0.000000 11 H 5.104467 4.310310 1.095992 1.780174 1.764164 12 H 2.793306 2.166551 2.836616 3.872221 3.014628 13 H 2.805706 2.168740 3.393766 4.226014 3.987693 14 H 2.172797 1.097128 4.938406 5.886733 5.114108 15 H 2.171765 1.097876 4.572361 5.635203 4.399319 16 H 1.099311 2.165615 5.405275 6.441360 5.460388 17 H 1.099124 2.164629 5.717951 6.662453 6.050345 18 H 2.182970 3.506428 7.671263 8.709271 7.729225 19 H 2.182517 2.819675 7.013636 8.091087 6.867716 20 H 2.182128 2.818893 7.258695 8.269071 7.348452 11 12 13 14 15 11 H 0.000000 12 H 2.351617 0.000000 13 H 3.060431 1.780421 0.000000 14 H 4.951058 3.060698 2.495133 0.000000 15 H 4.550809 2.500926 3.062996 1.760772 0.000000 16 H 4.849446 2.570864 3.134792 3.077150 2.523671 17 H 5.226372 3.116986 2.583597 2.524242 3.075930 18 H 7.226885 4.900356 4.912396 3.802143 3.801103 19 H 6.764690 4.441344 4.789040 3.156490 2.615981 20 H 7.041246 4.780127 4.444989 2.616542 3.155648 16 17 18 19 20 16 H 0.000000 17 H 1.757607 0.000000 18 H 2.501583 2.501562 0.000000 19 H 2.527698 3.081808 1.770834 0.000000 20 H 3.081728 2.526785 1.770785 1.769649 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4123375 0.7023222 0.6657644 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4325750639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000567 0.007978 -0.002417 Rot= 0.999999 -0.001410 0.000088 -0.000057 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314769530 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001504276 -0.000790350 0.003079537 2 6 0.001834663 0.002277432 -0.003691267 3 8 0.000464827 -0.003713549 -0.001002720 4 6 -0.000759653 0.002247457 0.001615870 5 6 0.000000363 -0.000000833 0.000004707 6 6 -0.000002276 0.000004918 -0.000001696 7 6 -0.000001494 -0.000010761 -0.000003405 8 6 0.000012980 -0.000007970 0.000013353 9 1 -0.000012970 0.000006834 0.000009053 10 1 -0.000016149 -0.000000372 0.000005233 11 1 0.000004314 -0.000016001 -0.000016475 12 1 -0.000012960 0.000004855 0.000000854 13 1 -0.000001313 -0.000002584 -0.000008137 14 1 0.000000823 0.000003063 0.000000081 15 1 -0.000004627 0.000003383 -0.000001375 16 1 0.000001339 -0.000002220 -0.000000264 17 1 -0.000002551 -0.000002136 -0.000001219 18 1 -0.000001885 -0.000000250 -0.000001524 19 1 0.000000926 -0.000000356 0.000000061 20 1 -0.000000080 -0.000000562 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713549 RMS 0.000981516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004253938 RMS 0.000567613 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-06 DEPred=-1.33D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 1.1852D+00 1.0878D-01 Trust test= 1.19D+00 RLast= 3.63D-02 DXMaxT set to 7.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00038 0.00198 0.00233 0.00249 0.00294 Eigenvalues --- 0.03529 0.03724 0.04024 0.04162 0.04626 Eigenvalues --- 0.05187 0.05423 0.05468 0.06167 0.06423 Eigenvalues --- 0.06601 0.07983 0.08339 0.10747 0.11208 Eigenvalues --- 0.12790 0.13265 0.13970 0.14554 0.14911 Eigenvalues --- 0.15130 0.16142 0.16601 0.17722 0.18067 Eigenvalues --- 0.20935 0.21900 0.24113 0.26742 0.29072 Eigenvalues --- 0.29375 0.31508 0.33285 0.34043 0.34311 Eigenvalues --- 0.34539 0.34695 0.34798 0.34825 0.34846 Eigenvalues --- 0.34969 0.35013 0.35076 0.35564 0.36014 Eigenvalues --- 0.37042 0.43657 0.896901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.28519736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59230 -0.59230 Iteration 1 RMS(Cart)= 0.00335710 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27554 0.00002 0.00001 0.00002 0.00003 2.27557 R2 2.59995 -0.00002 -0.00014 0.00006 -0.00007 2.59988 R3 2.86231 -0.00001 0.00015 -0.00008 0.00007 2.86238 R4 2.71750 -0.00003 -0.00001 -0.00000 -0.00001 2.71748 R5 2.87602 -0.00001 -0.00002 -0.00003 -0.00004 2.87597 R6 2.07875 0.00001 0.00002 0.00000 0.00002 2.07877 R7 2.07625 0.00001 0.00001 0.00002 0.00003 2.07629 R8 2.89536 0.00000 -0.00001 0.00000 -0.00000 2.89536 R9 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 R10 2.07237 0.00000 0.00000 0.00000 0.00000 2.07238 R11 2.07215 0.00000 0.00000 -0.00000 0.00000 2.07215 R12 2.89931 -0.00000 -0.00003 0.00002 -0.00001 2.89930 R13 2.07740 -0.00000 0.00001 -0.00001 -0.00000 2.07739 R14 2.07704 0.00000 0.00000 0.00000 0.00000 2.07705 R15 2.07327 -0.00000 0.00002 -0.00002 -0.00000 2.07327 R16 2.07468 -0.00000 0.00001 -0.00001 -0.00000 2.07468 R17 2.06114 0.00001 0.00006 -0.00003 0.00003 2.06117 R18 2.06985 0.00001 -0.00010 0.00001 -0.00009 2.06976 R19 2.07113 -0.00000 0.00005 0.00004 0.00009 2.07121 A1 2.10426 0.00010 0.00028 -0.00006 0.00021 2.10448 A2 2.16944 -0.00012 -0.00019 -0.00001 -0.00020 2.16924 A3 2.00879 -0.00003 -0.00002 0.00004 0.00002 2.00881 A4 2.06378 -0.00008 -0.00077 0.00022 -0.00055 2.06323 A5 1.88260 -0.00000 0.00012 -0.00009 0.00003 1.88263 A6 1.92950 -0.00001 -0.00006 -0.00006 -0.00012 1.92938 A7 1.90610 0.00000 -0.00010 0.00006 -0.00004 1.90606 A8 1.92700 0.00001 0.00015 -0.00008 0.00007 1.92707 A9 1.93141 0.00000 0.00011 -0.00007 0.00004 1.93145 A10 1.88744 -0.00000 -0.00022 0.00024 0.00002 1.88746 A11 1.94190 -0.00000 0.00001 -0.00003 -0.00001 1.94189 A12 1.94016 0.00000 -0.00002 0.00003 0.00001 1.94017 A13 1.93974 -0.00000 0.00001 -0.00002 -0.00001 1.93973 A14 1.88071 0.00000 0.00000 0.00000 0.00000 1.88072 A15 1.88078 0.00000 -0.00001 0.00001 -0.00000 1.88078 A16 1.87772 -0.00000 0.00000 0.00001 0.00001 1.87772 A17 1.96713 -0.00000 -0.00002 0.00000 -0.00002 1.96712 A18 1.90922 -0.00000 -0.00001 -0.00000 -0.00001 1.90922 A19 1.90908 0.00000 0.00000 0.00002 0.00002 1.90910 A20 1.91160 0.00000 0.00003 -0.00001 0.00001 1.91161 A21 1.91044 -0.00000 0.00001 -0.00003 -0.00002 1.91043 A22 1.85286 -0.00000 -0.00002 0.00002 0.00001 1.85287 A23 1.96527 -0.00000 0.00003 -0.00003 0.00000 1.96527 A24 1.89337 0.00000 -0.00006 0.00008 0.00002 1.89338 A25 1.89499 -0.00000 0.00009 -0.00012 -0.00003 1.89495 A26 1.92366 -0.00000 -0.00007 0.00007 -0.00000 1.92366 A27 1.92147 0.00000 0.00005 -0.00005 -0.00000 1.92147 A28 1.86185 0.00000 -0.00004 0.00006 0.00002 1.86187 A29 1.91292 0.00001 0.00001 -0.00011 -0.00011 1.91282 A30 1.91890 0.00001 0.00056 0.00026 0.00082 1.91973 A31 1.93588 -0.00003 -0.00063 -0.00019 -0.00082 1.93506 A32 1.92184 -0.00002 0.00005 0.00024 0.00029 1.92213 A33 1.90232 0.00000 -0.00040 -0.00014 -0.00055 1.90177 A34 1.87159 0.00002 0.00043 -0.00006 0.00037 1.87196 D1 2.01062 0.00425 -0.00000 0.00000 0.00000 2.01062 D2 -1.16932 0.00263 0.00169 -0.00077 0.00092 -1.16840 D3 0.06353 -0.00084 0.00778 0.00182 0.00960 0.07312 D4 2.17832 -0.00085 0.00819 0.00221 0.01041 2.18873 D5 -2.03782 -0.00084 0.00868 0.00219 0.01087 -2.02695 D6 -3.03810 0.00085 0.00600 0.00262 0.00862 -3.02947 D7 -0.92330 0.00084 0.00641 0.00302 0.00944 -0.91387 D8 1.14374 0.00085 0.00691 0.00299 0.00990 1.15364 D9 -3.01585 -0.00000 -0.00634 0.00516 -0.00118 -3.01703 D10 1.15887 -0.00001 -0.00656 0.00535 -0.00121 1.15765 D11 -0.91578 0.00000 -0.00619 0.00505 -0.00114 -0.91693 D12 3.13872 0.00000 -0.00098 0.00097 -0.00001 3.13871 D13 1.00480 0.00000 -0.00087 0.00084 -0.00003 1.00477 D14 -1.01217 0.00000 -0.00084 0.00080 -0.00004 -1.01221 D15 -1.03444 -0.00000 -0.00089 0.00079 -0.00010 -1.03453 D16 3.11483 -0.00000 -0.00078 0.00067 -0.00011 3.11471 D17 1.09786 -0.00000 -0.00075 0.00062 -0.00012 1.09773 D18 1.05464 0.00000 -0.00100 0.00100 0.00000 1.05464 D19 -1.07928 0.00000 -0.00088 0.00087 -0.00001 -1.07930 D20 -3.09625 0.00000 -0.00085 0.00083 -0.00002 -3.09628 D21 3.14108 -0.00000 -0.00008 0.00011 0.00003 3.14111 D22 -1.01104 -0.00000 -0.00007 0.00009 0.00003 -1.01102 D23 1.01160 0.00000 -0.00009 0.00014 0.00004 1.01164 D24 -1.04590 -0.00000 -0.00008 0.00011 0.00003 -1.04587 D25 1.08516 -0.00000 -0.00007 0.00010 0.00003 1.08519 D26 3.10780 0.00000 -0.00009 0.00014 0.00005 3.10785 D27 1.04507 0.00000 -0.00009 0.00013 0.00004 1.04511 D28 -3.10706 0.00000 -0.00007 0.00011 0.00004 -3.10702 D29 -1.08441 0.00000 -0.00009 0.00015 0.00006 -1.08435 D30 -3.14058 -0.00000 0.00007 -0.00008 -0.00001 -3.14059 D31 -1.02383 -0.00000 -0.00004 0.00005 0.00001 -1.02382 D32 1.02534 0.00000 -0.00010 0.00013 0.00003 1.02537 D33 1.01289 -0.00000 0.00007 -0.00007 0.00000 1.01289 D34 3.12963 0.00000 -0.00003 0.00006 0.00003 3.12966 D35 -1.10438 0.00000 -0.00010 0.00014 0.00005 -1.10434 D36 -1.01187 -0.00000 0.00007 -0.00007 -0.00000 -1.01187 D37 1.10488 0.00000 -0.00004 0.00006 0.00002 1.10490 D38 -3.12914 0.00000 -0.00010 0.00014 0.00004 -3.12910 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.017575 0.001800 NO RMS Displacement 0.003357 0.001200 NO Predicted change in Energy=-1.509202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.413902 -1.849503 1.063258 2 6 0 0.045898 -0.844581 1.541547 3 8 0 1.290467 -0.854440 2.127864 4 6 0 2.333808 -0.072243 1.521612 5 6 0 6.141487 0.068636 2.400534 6 6 0 4.829569 0.388210 1.676481 7 6 0 3.635322 -0.390424 2.243413 8 6 0 -0.681382 0.482810 1.600145 9 1 0 -1.694845 0.361958 1.215480 10 1 0 -0.711018 0.848318 2.632203 11 1 0 -0.161274 1.239760 1.001969 12 1 0 2.105387 1.001130 1.597667 13 1 0 2.407685 -0.331699 0.456521 14 1 0 3.817939 -1.469863 2.171648 15 1 0 3.508488 -0.162553 3.309864 16 1 0 4.629607 1.467149 1.742701 17 1 0 4.939148 0.162483 0.606380 18 1 0 6.977461 0.636234 1.977066 19 1 0 6.075535 0.315796 3.466935 20 1 0 6.387004 -0.997175 2.322047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204178 0.000000 3 O 2.242412 1.375797 0.000000 4 C 3.304339 2.414837 1.438031 0.000000 5 C 6.959935 6.223186 4.945586 3.910342 0.000000 6 C 5.733881 4.941811 3.777985 2.542602 1.532159 7 C 4.462947 3.685491 2.393116 1.521898 2.552702 8 C 2.408210 1.514707 2.440269 3.066858 6.882130 9 H 2.560185 2.142951 3.350247 4.063531 7.930857 10 H 3.134981 2.151363 2.675759 3.369245 6.900609 11 H 3.100182 2.162994 2.785833 2.866499 6.561427 12 H 3.841682 2.766098 2.094837 1.100040 4.219508 13 H 3.260861 2.649221 2.077215 1.098724 4.228561 14 H 4.391029 3.875088 2.601688 2.139751 2.796112 15 H 4.824747 3.947359 2.606809 2.141466 2.795177 16 H 6.074440 5.137602 4.085093 2.772960 2.162028 17 H 5.736896 5.082580 4.081902 2.771380 2.161808 18 H 7.851508 7.101342 5.881050 4.719416 1.095602 19 H 7.251137 6.435070 5.104845 4.235019 1.096654 20 H 6.968740 6.390782 5.102232 4.233745 1.096537 6 7 8 9 10 6 C 0.000000 7 C 1.534245 0.000000 8 C 5.512291 4.450872 0.000000 9 H 6.540733 5.480274 1.090724 0.000000 10 H 5.641207 4.536112 1.095271 1.792084 0.000000 11 H 5.107702 4.314259 1.096039 1.779877 1.764401 12 H 2.793394 2.166589 2.834562 3.872515 3.004290 13 H 2.805725 2.168760 3.393175 4.229413 3.981501 14 H 2.172791 1.097127 4.937959 5.887327 5.108574 15 H 2.171759 1.097876 4.571066 5.633492 4.391505 16 H 1.099309 2.165617 5.403319 6.441902 5.449445 17 H 1.099125 2.164612 5.716689 6.664882 6.041416 18 H 2.182958 3.506403 7.669647 8.710001 7.719255 19 H 2.182523 2.819645 7.012042 8.090117 6.858401 20 H 2.182121 2.818881 7.257657 8.269705 7.340570 11 12 13 14 15 11 H 0.000000 12 H 2.355749 0.000000 13 H 3.060483 1.780458 0.000000 14 H 4.954225 3.060734 2.495174 0.000000 15 H 4.556317 2.500894 3.062996 1.760782 0.000000 16 H 4.853137 2.570972 3.134813 3.077148 2.523656 17 H 5.227937 3.117079 2.583598 2.524228 3.075917 18 H 7.230256 4.900428 4.912412 3.802115 3.801077 19 H 6.769606 4.441388 4.789047 3.156435 2.615955 20 H 7.044604 4.780188 4.445000 2.616515 3.155667 16 17 18 19 20 16 H 0.000000 17 H 1.757611 0.000000 18 H 2.501552 2.501587 0.000000 19 H 2.527708 3.081827 1.770836 0.000000 20 H 3.081717 2.526778 1.770784 1.769654 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4121139 0.7024095 0.6658553 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4443321617 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000164 0.001666 -0.000607 Rot= 1.000000 -0.000306 0.000049 -0.000021 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314769669 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001475254 -0.000802783 0.003108020 2 6 0.001770304 0.002286902 -0.003684448 3 8 0.000461888 -0.003749843 -0.001044376 4 6 -0.000753727 0.002264807 0.001623606 5 6 0.000002763 -0.000001676 0.000001100 6 6 -0.000000926 0.000002487 -0.000000427 7 6 0.000001117 -0.000002788 0.000001137 8 6 0.000008299 -0.000004108 0.000001137 9 1 -0.000002655 0.000003425 0.000001115 10 1 -0.000006983 0.000000264 0.000000491 11 1 -0.000001032 0.000000546 -0.000003223 12 1 -0.000001025 0.000001629 -0.000001676 13 1 -0.000000778 0.000001194 -0.000000023 14 1 -0.000000071 0.000002030 0.000000225 15 1 -0.000002089 0.000001068 -0.000000204 16 1 -0.000000574 -0.000001385 -0.000000598 17 1 0.000000308 -0.000001088 -0.000000149 18 1 -0.000000108 -0.000000128 -0.000000862 19 1 0.000000256 -0.000000341 -0.000001212 20 1 0.000000287 -0.000000213 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749843 RMS 0.000984199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004272246 RMS 0.000569895 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-07 DEPred=-1.51D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 2.42D-02 DXMaxT set to 7.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00046 0.00196 0.00232 0.00248 0.00293 Eigenvalues --- 0.03529 0.03594 0.04023 0.04161 0.04626 Eigenvalues --- 0.05186 0.05422 0.05468 0.06105 0.06415 Eigenvalues --- 0.06577 0.07983 0.08338 0.10742 0.11197 Eigenvalues --- 0.12797 0.13265 0.13944 0.14552 0.14814 Eigenvalues --- 0.15128 0.16154 0.16599 0.17212 0.17852 Eigenvalues --- 0.20922 0.21588 0.24141 0.26755 0.29046 Eigenvalues --- 0.29361 0.31509 0.33275 0.34041 0.34314 Eigenvalues --- 0.34520 0.34695 0.34795 0.34822 0.34846 Eigenvalues --- 0.34967 0.35010 0.35062 0.35552 0.35954 Eigenvalues --- 0.37050 0.43271 0.896941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.31103764D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80463 0.24665 -0.05128 Iteration 1 RMS(Cart)= 0.00051635 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27557 -0.00000 -0.00000 0.00001 0.00000 2.27557 R2 2.59988 -0.00001 0.00000 -0.00001 -0.00001 2.59987 R3 2.86238 0.00000 -0.00000 0.00000 0.00000 2.86238 R4 2.71748 0.00000 0.00000 0.00001 0.00001 2.71750 R5 2.87597 0.00000 0.00001 -0.00000 0.00000 2.87598 R6 2.07877 0.00000 -0.00000 0.00001 0.00000 2.07878 R7 2.07629 -0.00000 -0.00001 0.00000 -0.00000 2.07629 R8 2.89536 0.00000 0.00000 0.00001 0.00001 2.89537 R9 2.07039 0.00000 0.00000 -0.00000 -0.00000 2.07039 R10 2.07238 -0.00000 -0.00000 -0.00000 -0.00000 2.07237 R11 2.07215 0.00000 0.00000 -0.00000 -0.00000 2.07215 R12 2.89930 0.00000 -0.00000 0.00000 0.00000 2.89931 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07704 R15 2.07327 -0.00000 0.00000 -0.00001 -0.00000 2.07326 R16 2.07468 0.00000 0.00000 -0.00000 0.00000 2.07469 R17 2.06117 0.00000 -0.00000 0.00000 0.00000 2.06117 R18 2.06976 0.00000 0.00001 0.00001 0.00002 2.06978 R19 2.07121 0.00000 -0.00001 -0.00000 -0.00001 2.07120 A1 2.10448 0.00005 -0.00002 0.00003 0.00002 2.10449 A2 2.16924 -0.00009 0.00002 -0.00007 -0.00005 2.16919 A3 2.00881 -0.00001 -0.00001 0.00003 0.00002 2.00883 A4 2.06323 -0.00002 0.00004 -0.00011 -0.00006 2.06316 A5 1.88263 -0.00000 0.00000 -0.00002 -0.00001 1.88262 A6 1.92938 0.00000 0.00002 -0.00001 0.00001 1.92939 A7 1.90606 0.00000 -0.00000 -0.00000 -0.00000 1.90606 A8 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A9 1.93145 0.00000 0.00000 0.00002 0.00002 1.93147 A10 1.88746 -0.00000 -0.00002 0.00001 -0.00002 1.88745 A11 1.94189 -0.00000 0.00000 -0.00001 -0.00001 1.94188 A12 1.94017 0.00000 -0.00000 0.00000 0.00000 1.94017 A13 1.93973 0.00000 0.00000 0.00000 0.00000 1.93974 A14 1.88072 0.00000 -0.00000 0.00000 0.00000 1.88072 A15 1.88078 0.00000 -0.00000 0.00000 0.00000 1.88078 A16 1.87772 -0.00000 -0.00000 0.00000 0.00000 1.87772 A17 1.96712 0.00000 0.00000 0.00001 0.00001 1.96712 A18 1.90922 0.00000 0.00000 0.00001 0.00001 1.90922 A19 1.90910 -0.00000 -0.00000 -0.00001 -0.00001 1.90909 A20 1.91161 -0.00000 -0.00000 -0.00000 -0.00001 1.91160 A21 1.91043 -0.00000 0.00000 -0.00001 -0.00000 1.91042 A22 1.85287 0.00000 -0.00000 0.00001 0.00000 1.85287 A23 1.96527 0.00000 0.00000 0.00000 0.00000 1.96527 A24 1.89338 -0.00000 -0.00001 0.00001 0.00000 1.89339 A25 1.89495 -0.00000 0.00001 -0.00003 -0.00002 1.89494 A26 1.92366 -0.00000 -0.00001 -0.00000 -0.00001 1.92365 A27 1.92147 0.00000 0.00000 0.00000 0.00001 1.92148 A28 1.86187 0.00000 -0.00001 0.00001 0.00001 1.86187 A29 1.91282 0.00000 0.00002 -0.00001 0.00001 1.91283 A30 1.91973 0.00000 -0.00011 0.00004 -0.00007 1.91966 A31 1.93506 -0.00000 0.00011 0.00002 0.00012 1.93518 A32 1.92213 -0.00001 -0.00005 -0.00006 -0.00011 1.92202 A33 1.90177 -0.00000 0.00007 -0.00003 0.00004 1.90182 A34 1.87196 0.00000 -0.00003 0.00005 0.00001 1.87197 D1 2.01062 0.00427 -0.00000 0.00000 0.00000 2.01062 D2 -1.16840 0.00265 -0.00003 -0.00012 -0.00016 -1.16855 D3 0.07312 -0.00085 -0.00120 -0.00006 -0.00126 0.07186 D4 2.18873 -0.00085 -0.00132 -0.00011 -0.00144 2.18729 D5 -2.02695 -0.00084 -0.00137 -0.00002 -0.00139 -2.02834 D6 -3.02947 0.00085 -0.00117 0.00007 -0.00109 -3.03057 D7 -0.91387 0.00084 -0.00129 0.00001 -0.00127 -0.91514 D8 1.15364 0.00085 -0.00134 0.00011 -0.00123 1.15241 D9 -3.01703 -0.00000 -0.00032 -0.00005 -0.00037 -3.01740 D10 1.15765 -0.00000 -0.00033 -0.00003 -0.00036 1.15729 D11 -0.91693 -0.00000 -0.00031 -0.00003 -0.00035 -0.91727 D12 3.13871 0.00000 -0.00008 0.00008 -0.00001 3.13870 D13 1.00477 0.00000 -0.00007 0.00007 -0.00000 1.00477 D14 -1.01221 0.00000 -0.00007 0.00006 -0.00000 -1.01221 D15 -1.03453 -0.00000 -0.00006 0.00005 -0.00000 -1.03454 D16 3.11471 -0.00000 -0.00005 0.00004 -0.00000 3.11471 D17 1.09773 0.00000 -0.00004 0.00004 -0.00000 1.09773 D18 1.05464 -0.00000 -0.00009 0.00008 -0.00001 1.05463 D19 -1.07930 -0.00000 -0.00007 0.00007 -0.00001 -1.07930 D20 -3.09628 0.00000 -0.00007 0.00006 -0.00001 -3.09628 D21 3.14111 0.00000 -0.00001 0.00002 0.00001 3.14112 D22 -1.01102 0.00000 -0.00001 0.00003 0.00002 -1.01100 D23 1.01164 0.00000 -0.00002 0.00003 0.00002 1.01166 D24 -1.04587 -0.00000 -0.00001 0.00002 0.00001 -1.04586 D25 1.08519 -0.00000 -0.00001 0.00002 0.00001 1.08520 D26 3.10785 0.00000 -0.00002 0.00003 0.00001 3.10787 D27 1.04511 0.00000 -0.00002 0.00003 0.00001 1.04513 D28 -3.10702 -0.00000 -0.00001 0.00003 0.00002 -3.10700 D29 -1.08435 0.00000 -0.00002 0.00004 0.00002 -1.08434 D30 -3.14059 0.00000 0.00001 0.00005 0.00006 -3.14053 D31 -1.02382 0.00000 -0.00001 0.00007 0.00007 -1.02375 D32 1.02537 0.00000 -0.00002 0.00009 0.00007 1.02544 D33 1.01289 -0.00000 0.00001 0.00005 0.00005 1.01294 D34 3.12966 -0.00000 -0.00001 0.00006 0.00006 3.12972 D35 -1.10434 0.00000 -0.00002 0.00008 0.00006 -1.10427 D36 -1.01187 -0.00000 0.00001 0.00004 0.00005 -1.01182 D37 1.10490 0.00000 -0.00001 0.00006 0.00005 1.10496 D38 -3.12910 0.00000 -0.00002 0.00008 0.00006 -3.12903 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002584 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-7.617208D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.414085 -1.849358 1.063193 2 6 0 0.045895 -0.844526 1.541498 3 8 0 1.290496 -0.854573 2.127734 4 6 0 2.333847 -0.072460 1.521379 5 6 0 6.141469 0.068749 2.400567 6 6 0 4.829580 0.388145 1.676370 7 6 0 3.635312 -0.390403 2.243380 8 6 0 -0.681323 0.482888 1.600367 9 1 0 -1.694451 0.362401 1.214703 10 1 0 -0.711982 0.847531 2.632711 11 1 0 -0.160631 1.240331 1.003336 12 1 0 2.105367 1.000922 1.597152 13 1 0 2.407814 -0.332157 0.456354 14 1 0 3.817991 -1.469847 2.171899 15 1 0 3.508350 -0.162272 3.309761 16 1 0 4.629582 1.467091 1.742357 17 1 0 4.939238 0.162199 0.606324 18 1 0 6.977443 0.636298 1.977035 19 1 0 6.075445 0.316110 3.466916 20 1 0 6.387028 -0.997068 2.322297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204178 0.000000 3 O 2.242418 1.375792 0.000000 4 C 3.304306 2.414791 1.438037 0.000000 5 C 6.960100 6.223189 4.945594 3.910357 0.000000 6 C 5.733972 4.941792 3.777988 2.542609 1.532164 7 C 4.463071 3.685482 2.393113 1.521901 2.552715 8 C 2.408183 1.514708 2.440284 3.066904 6.882028 9 H 2.560111 2.142959 3.350307 4.063292 7.930583 10 H 3.134539 2.151320 2.676206 3.370240 6.901462 11 H 3.100645 2.163077 2.785438 2.866045 6.560588 12 H 3.841464 2.765899 2.094849 1.100042 4.219542 13 H 3.260869 2.649286 2.077216 1.098723 4.228577 14 H 4.391324 3.875195 2.601681 2.139755 2.796090 15 H 4.824814 3.947255 2.606789 2.141456 2.795231 16 H 6.074428 5.137519 4.085111 2.772985 2.162036 17 H 5.736999 5.082603 4.081891 2.771363 2.161804 18 H 7.851642 7.101330 5.881052 4.719422 1.095602 19 H 7.251285 6.435043 5.104865 4.235051 1.096652 20 H 6.968994 6.390843 5.102234 4.233750 1.096537 6 7 8 9 10 6 C 0.000000 7 C 1.534247 0.000000 8 C 5.512241 4.450779 0.000000 9 H 6.540396 5.480079 1.090726 0.000000 10 H 5.642209 4.536851 1.095280 1.792022 0.000000 11 H 5.106995 4.313489 1.096031 1.779899 1.764410 12 H 2.793404 2.166593 2.834433 3.872028 3.005556 13 H 2.805748 2.168779 3.393498 4.229194 3.982627 14 H 2.172785 1.097124 4.937980 5.887306 5.109133 15 H 2.171767 1.097876 4.570735 5.633267 4.391959 16 H 1.099307 2.165613 5.403196 6.441440 5.450586 17 H 1.099125 2.164612 5.716788 6.664536 6.042533 18 H 2.182956 3.506408 7.669557 8.709645 7.720219 19 H 2.182527 2.819655 7.011828 8.089864 6.859116 20 H 2.182128 2.818903 7.257619 8.269536 7.341310 11 12 13 14 15 11 H 0.000000 12 H 2.354715 0.000000 13 H 3.060853 1.780448 0.000000 14 H 4.953790 3.060737 2.495202 0.000000 15 H 4.555032 2.500882 3.063000 1.760784 0.000000 16 H 4.852186 2.571003 3.134860 3.077140 2.523636 17 H 5.227682 3.117053 2.583600 2.524242 3.075921 18 H 7.229457 4.900447 4.912422 3.802099 3.801115 19 H 6.768461 4.441453 4.789076 3.156392 2.616013 20 H 7.043965 4.780211 4.444996 2.616503 3.155749 16 17 18 19 20 16 H 0.000000 17 H 1.757612 0.000000 18 H 2.501548 2.501579 0.000000 19 H 2.527722 3.081824 1.770837 0.000000 20 H 3.081724 2.526768 1.770785 1.769653 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4122782 0.7024007 0.6658540 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4440777572 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000051 0.000146 0.000000 Rot= 1.000000 -0.000018 -0.000005 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314769676 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001468644 -0.000806193 0.003104619 2 6 0.001753065 0.002283457 -0.003680992 3 8 0.000462400 -0.003738123 -0.001049533 4 6 -0.000748253 0.002263188 0.001627788 5 6 -0.000000048 -0.000000239 -0.000000188 6 6 0.000000187 0.000000229 0.000000382 7 6 0.000000799 -0.000000655 -0.000000770 8 6 0.000001214 -0.000001652 0.000001997 9 1 -0.000000348 0.000000598 -0.000000132 10 1 -0.000000135 0.000001063 -0.000000711 11 1 -0.000000349 0.000000832 -0.000000545 12 1 0.000000589 -0.000001040 -0.000000054 13 1 -0.000000003 -0.000000526 -0.000000125 14 1 -0.000000339 0.000000277 0.000000272 15 1 -0.000000566 0.000000663 -0.000000187 16 1 0.000000136 -0.000000481 -0.000000699 17 1 -0.000000290 -0.000000744 -0.000000433 18 1 0.000000216 -0.000000426 -0.000000455 19 1 0.000000355 0.000000005 -0.000000296 20 1 0.000000012 -0.000000233 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738123 RMS 0.000982371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004267148 RMS 0.000569203 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.07D-09 DEPred=-7.62D-09 R= 9.28D-01 Trust test= 9.28D-01 RLast= 3.23D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00047 0.00207 0.00233 0.00250 0.00295 Eigenvalues --- 0.03527 0.03736 0.04017 0.04160 0.04626 Eigenvalues --- 0.05186 0.05422 0.05468 0.06176 0.06401 Eigenvalues --- 0.06537 0.07976 0.08332 0.10741 0.11208 Eigenvalues --- 0.12799 0.13276 0.13883 0.14553 0.14887 Eigenvalues --- 0.15129 0.16071 0.16606 0.17635 0.17827 Eigenvalues --- 0.20946 0.21654 0.24124 0.26787 0.29120 Eigenvalues --- 0.29396 0.31507 0.33303 0.34043 0.34321 Eigenvalues --- 0.34557 0.34695 0.34792 0.34816 0.34846 Eigenvalues --- 0.34977 0.35022 0.35052 0.35546 0.36122 Eigenvalues --- 0.36988 0.43484 0.897311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.95490582D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.85842 0.12827 0.01331 0.00000 Iteration 1 RMS(Cart)= 0.00005788 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27557 0.00000 -0.00000 0.00000 0.00000 2.27557 R2 2.59987 -0.00000 0.00000 -0.00001 -0.00000 2.59987 R3 2.86238 -0.00000 -0.00000 -0.00000 -0.00000 2.86238 R4 2.71750 0.00000 -0.00000 0.00001 0.00001 2.71750 R5 2.87598 -0.00000 -0.00000 0.00000 0.00000 2.87598 R6 2.07878 -0.00000 -0.00000 -0.00000 -0.00000 2.07878 R7 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 R8 2.89537 0.00000 -0.00000 0.00000 0.00000 2.89537 R9 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 R10 2.07237 0.00000 0.00000 -0.00000 0.00000 2.07237 R11 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 R12 2.89931 0.00000 -0.00000 -0.00000 -0.00000 2.89931 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07704 0.00000 0.00000 0.00000 0.00000 2.07705 R15 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R16 2.07469 -0.00000 -0.00000 0.00000 0.00000 2.07469 R17 2.06117 0.00000 -0.00000 0.00000 0.00000 2.06117 R18 2.06978 -0.00000 -0.00000 -0.00000 -0.00000 2.06978 R19 2.07120 0.00000 0.00000 0.00000 0.00000 2.07120 A1 2.10449 0.00004 -0.00001 0.00000 -0.00000 2.10449 A2 2.16919 -0.00008 0.00001 -0.00001 0.00000 2.16919 A3 2.00883 -0.00002 -0.00000 0.00001 0.00000 2.00884 A4 2.06316 0.00000 0.00002 -0.00002 -0.00000 2.06316 A5 1.88262 -0.00000 0.00000 -0.00001 -0.00001 1.88261 A6 1.92939 0.00000 0.00000 -0.00000 -0.00000 1.92938 A7 1.90606 0.00000 0.00000 0.00000 0.00000 1.90606 A8 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A9 1.93147 -0.00000 -0.00000 0.00001 0.00000 1.93148 A10 1.88745 0.00000 0.00000 0.00000 0.00000 1.88745 A11 1.94188 0.00000 0.00000 -0.00000 -0.00000 1.94188 A12 1.94017 0.00000 -0.00000 0.00000 0.00000 1.94017 A13 1.93974 0.00000 -0.00000 0.00000 0.00000 1.93974 A14 1.88072 -0.00000 -0.00000 0.00000 -0.00000 1.88072 A15 1.88078 -0.00000 -0.00000 -0.00000 -0.00000 1.88078 A16 1.87772 -0.00000 -0.00000 -0.00000 -0.00000 1.87772 A17 1.96712 0.00000 -0.00000 0.00000 0.00000 1.96712 A18 1.90922 0.00000 -0.00000 0.00000 0.00000 1.90922 A19 1.90909 0.00000 0.00000 -0.00000 0.00000 1.90909 A20 1.91160 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A21 1.91042 -0.00000 0.00000 -0.00000 -0.00000 1.91042 A22 1.85287 0.00000 -0.00000 0.00000 -0.00000 1.85287 A23 1.96527 0.00000 -0.00000 0.00001 0.00000 1.96528 A24 1.89339 -0.00000 -0.00000 0.00000 -0.00000 1.89339 A25 1.89494 -0.00000 0.00000 -0.00001 -0.00001 1.89493 A26 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92366 A27 1.92148 -0.00000 -0.00000 0.00000 0.00000 1.92148 A28 1.86187 0.00000 -0.00000 0.00000 0.00000 1.86187 A29 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A30 1.91966 0.00000 -0.00000 0.00001 0.00001 1.91967 A31 1.93518 0.00000 -0.00001 0.00001 -0.00000 1.93518 A32 1.92202 -0.00000 0.00001 -0.00001 0.00000 1.92202 A33 1.90182 -0.00000 0.00000 -0.00001 -0.00001 1.90181 A34 1.87197 -0.00000 -0.00001 0.00001 -0.00000 1.87197 D1 2.01062 0.00427 -0.00000 0.00000 0.00000 2.01062 D2 -1.16855 0.00264 0.00001 -0.00000 0.00000 -1.16855 D3 0.07186 -0.00085 0.00005 -0.00000 0.00005 0.07191 D4 2.18729 -0.00085 0.00007 -0.00001 0.00005 2.18735 D5 -2.02834 -0.00084 0.00005 0.00001 0.00006 -2.02829 D6 -3.03057 0.00085 0.00004 0.00000 0.00004 -3.03053 D7 -0.91514 0.00085 0.00005 -0.00000 0.00005 -0.91509 D8 1.15241 0.00085 0.00004 0.00001 0.00006 1.15246 D9 -3.01740 0.00000 0.00007 0.00001 0.00008 -3.01732 D10 1.15729 0.00000 0.00007 0.00001 0.00008 1.15737 D11 -0.91727 -0.00000 0.00006 0.00001 0.00008 -0.91720 D12 3.13870 0.00000 0.00000 0.00003 0.00003 3.13873 D13 1.00477 -0.00000 0.00000 0.00002 0.00002 1.00479 D14 -1.01221 0.00000 0.00000 0.00002 0.00003 -1.01219 D15 -1.03454 0.00000 0.00000 0.00002 0.00002 -1.03452 D16 3.11471 -0.00000 0.00000 0.00001 0.00002 3.11473 D17 1.09773 0.00000 0.00000 0.00002 0.00002 1.09775 D18 1.05463 0.00000 0.00000 0.00003 0.00003 1.05466 D19 -1.07930 -0.00000 0.00000 0.00002 0.00002 -1.07928 D20 -3.09628 0.00000 0.00000 0.00002 0.00003 -3.09626 D21 3.14112 -0.00000 -0.00000 0.00001 0.00001 3.14113 D22 -1.01100 -0.00000 -0.00000 0.00001 0.00001 -1.01100 D23 1.01166 0.00000 -0.00000 0.00001 0.00001 1.01167 D24 -1.04586 -0.00000 -0.00000 0.00001 0.00001 -1.04585 D25 1.08520 0.00000 -0.00000 0.00001 0.00001 1.08521 D26 3.10787 0.00000 -0.00000 0.00001 0.00001 3.10787 D27 1.04513 -0.00000 -0.00000 0.00001 0.00001 1.04513 D28 -3.10700 0.00000 -0.00000 0.00001 0.00001 -3.10699 D29 -1.08434 0.00000 -0.00000 0.00001 0.00001 -1.08433 D30 -3.14053 -0.00000 -0.00001 0.00001 0.00001 -3.14052 D31 -1.02375 0.00000 -0.00001 0.00002 0.00001 -1.02374 D32 1.02544 0.00000 -0.00001 0.00002 0.00001 1.02546 D33 1.01294 -0.00000 -0.00001 0.00001 0.00000 1.01294 D34 3.12972 -0.00000 -0.00001 0.00002 0.00001 3.12972 D35 -1.10427 0.00000 -0.00001 0.00002 0.00001 -1.10426 D36 -1.01182 -0.00000 -0.00001 0.00001 0.00000 -1.01181 D37 1.10496 0.00000 -0.00001 0.00002 0.00001 1.10497 D38 -3.12903 0.00000 -0.00001 0.00002 0.00001 -3.12902 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-9.863349D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2042 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3758 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5147 -DE/DX = 0.0 ! ! R4 R(3,4) 1.438 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.1 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5786 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.2856 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 115.0977 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.2105 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.866 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5457 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2089 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4132 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6653 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1428 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2613 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1636 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1387 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7572 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7609 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5856 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7079 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3904 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3829 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5268 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4593 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1618 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6017 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4832 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5719 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2172 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0927 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6774 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.5969 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.9882 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.8776 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1234 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.966 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2561 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 115.2 -DE/DX = 0.0043 ! ! D2 D(8,2,3,4) -66.9532 -DE/DX = 0.0026 ! ! D3 D(1,2,8,9) 4.1174 -DE/DX = -0.0008 ! ! D4 D(1,2,8,10) 125.3226 -DE/DX = -0.0008 ! ! D5 D(1,2,8,11) -116.2156 -DE/DX = -0.0008 ! ! D6 D(3,2,8,9) -173.6388 -DE/DX = 0.0008 ! ! D7 D(3,2,8,10) -52.4337 -DE/DX = 0.0008 ! ! D8 D(3,2,8,11) 66.0282 -DE/DX = 0.0008 ! ! D9 D(2,3,4,7) -172.8842 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 66.3078 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.5558 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.8345 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.569 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9955 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.2747 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.4598 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.8953 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.426 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.8395 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.404 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.973 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9262 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9639 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9232 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1776 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0677 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8813 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.018 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1279 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.939 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6567 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7536 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0372 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3195 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2702 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.973 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3093 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467996 RMS(Int)= 0.00407416 Iteration 2 RMS(Cart)= 0.00015247 RMS(Int)= 0.00407226 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00407226 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407226 Iteration 1 RMS(Cart)= 0.00561280 RMS(Int)= 0.00155594 Iteration 2 RMS(Cart)= 0.00214496 RMS(Int)= 0.00172979 Iteration 3 RMS(Cart)= 0.00081930 RMS(Int)= 0.00187407 Iteration 4 RMS(Cart)= 0.00031289 RMS(Int)= 0.00193771 Iteration 5 RMS(Cart)= 0.00011949 RMS(Int)= 0.00196310 Iteration 6 RMS(Cart)= 0.00004563 RMS(Int)= 0.00197295 Iteration 7 RMS(Cart)= 0.00001743 RMS(Int)= 0.00197674 Iteration 8 RMS(Cart)= 0.00000665 RMS(Int)= 0.00197818 Iteration 9 RMS(Cart)= 0.00000254 RMS(Int)= 0.00197874 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00197895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.441868 -1.865244 1.111838 2 6 0 0.044084 -0.852853 1.546732 3 8 0 1.290914 -0.867294 2.128117 4 6 0 2.329040 -0.071882 1.530128 5 6 0 6.139433 0.069929 2.397146 6 6 0 4.823620 0.395664 1.682953 7 6 0 3.634416 -0.396158 2.242187 8 6 0 -0.665624 0.484841 1.582611 9 1 0 -1.685960 0.367569 1.215362 10 1 0 -0.675970 0.875902 2.605684 11 1 0 -0.144756 1.220221 0.958688 12 1 0 2.096870 0.999326 1.623520 13 1 0 2.399909 -0.314648 0.460897 14 1 0 3.820833 -1.473666 2.153149 15 1 0 3.510656 -0.185197 3.312482 16 1 0 4.619866 1.472692 1.766565 17 1 0 4.930045 0.186888 0.609090 18 1 0 6.971676 0.647188 1.979417 19 1 0 6.076547 0.300331 3.467486 20 1 0 6.388654 -0.993608 2.301281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204250 0.000000 3 O 2.243047 1.375792 0.000000 4 C 3.327017 2.414791 1.438046 0.000000 5 C 6.979286 6.223183 4.945594 3.910361 0.000000 6 C 5.758753 4.941792 3.777995 2.542613 1.532168 7 C 4.477945 3.685474 2.393112 1.521904 2.552715 8 C 2.407197 1.514727 2.440058 3.046425 6.866179 9 H 2.558112 2.142962 3.349595 4.051224 7.919720 10 H 3.130537 2.151384 2.671223 3.329445 6.866061 11 H 3.103518 2.163120 2.790417 2.848813 6.548538 12 H 3.861706 2.765934 2.094863 1.100050 4.219548 13 H 3.302086 2.649267 2.077237 1.098732 4.228593 14 H 4.405483 3.875176 2.601693 2.139767 2.796091 15 H 4.825748 3.947248 2.606767 2.141459 2.795245 16 H 6.098495 5.137536 4.085117 2.772994 2.162050 17 H 5.772474 5.082603 4.081914 2.771372 2.161815 18 H 7.875636 7.101329 5.881056 4.719427 1.095606 19 H 7.261441 6.435040 5.104854 4.235057 1.096662 20 H 6.987886 6.390831 5.102244 4.233760 1.096546 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.490885 4.438642 0.000000 9 H 6.526412 5.472116 1.090739 0.000000 10 H 5.597102 4.508847 1.095314 1.792060 0.000000 11 H 5.088144 4.306065 1.096069 1.779946 1.764466 12 H 2.793404 2.166604 2.810292 3.856879 2.944235 13 H 2.805769 2.168790 3.360791 4.210577 3.934280 14 H 2.172799 1.097133 4.928444 5.881697 5.093771 15 H 2.171782 1.097886 4.569762 5.631011 4.376453 16 H 1.099317 2.165625 5.380158 6.425618 5.395013 17 H 1.099135 2.164626 5.687533 6.646182 5.990705 18 H 2.182957 3.506411 7.649324 8.695782 7.676654 19 H 2.182537 2.819655 7.003118 8.082889 6.831579 20 H 2.182141 2.818912 7.243282 8.260231 7.314140 11 12 13 14 15 11 H 0.000000 12 H 2.348549 0.000000 13 H 3.013127 1.780464 0.000000 14 H 4.940613 3.060759 2.495209 0.000000 15 H 4.569199 2.500896 3.063015 1.760800 0.000000 16 H 4.839218 2.571002 3.134895 3.077162 2.523650 17 H 5.190723 3.117051 2.583620 2.524264 3.075946 18 H 7.212063 4.900449 4.912442 3.802106 3.801129 19 H 6.770884 4.441467 4.789096 3.156389 2.616019 20 H 7.027733 4.780226 4.445007 2.616505 3.155777 16 17 18 19 20 16 H 0.000000 17 H 1.757627 0.000000 18 H 2.501554 2.501585 0.000000 19 H 2.527742 3.081844 1.770851 0.000000 20 H 3.081748 2.526781 1.770797 1.769668 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4275104 0.7026817 0.6648927 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4631490116 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008295 -0.035933 0.007955 Rot= 0.999989 0.004742 -0.000445 0.000274 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315197270 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000464921 -0.000555184 0.002508800 2 6 0.000270546 0.001793327 -0.000394345 3 8 0.000389860 -0.004444507 -0.002751614 4 6 -0.000686580 0.002656358 0.001865321 5 6 0.000004139 -0.000003064 0.000001017 6 6 0.000003480 0.000000723 0.000015882 7 6 -0.000005273 -0.000028756 -0.000029308 8 6 0.000488302 0.000625438 -0.001235083 9 1 0.000077717 -0.000059475 -0.000024282 10 1 0.000045728 -0.000155349 0.000011284 11 1 -0.000298499 0.000206327 -0.000003222 12 1 0.000104799 -0.000079245 -0.000000417 13 1 0.000069670 0.000049415 0.000032843 14 1 0.000011790 0.000002684 0.000022204 15 1 -0.000005040 -0.000003492 -0.000008266 16 1 -0.000001345 -0.000007785 -0.000001824 17 1 0.000001718 0.000000108 -0.000002093 18 1 -0.000003675 -0.000002783 0.000001742 19 1 -0.000000586 -0.000001607 -0.000009912 20 1 -0.000001830 0.000006868 0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444507 RMS 0.000922850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004124804 RMS 0.000615271 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00047 0.00207 0.00233 0.00250 0.00295 Eigenvalues --- 0.03527 0.03734 0.04017 0.04160 0.04626 Eigenvalues --- 0.05186 0.05422 0.05468 0.06176 0.06401 Eigenvalues --- 0.06537 0.07976 0.08332 0.10741 0.11208 Eigenvalues --- 0.12799 0.13276 0.13880 0.14552 0.14887 Eigenvalues --- 0.15129 0.16070 0.16606 0.17636 0.17828 Eigenvalues --- 0.20944 0.21658 0.24122 0.26788 0.29121 Eigenvalues --- 0.29396 0.31508 0.33302 0.34044 0.34320 Eigenvalues --- 0.34555 0.34695 0.34792 0.34816 0.34846 Eigenvalues --- 0.34977 0.35022 0.35053 0.35546 0.36121 Eigenvalues --- 0.36989 0.43487 0.897311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.27299948D-04 EMin= 4.69058732D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04156724 RMS(Int)= 0.00134085 Iteration 2 RMS(Cart)= 0.00145620 RMS(Int)= 0.00004690 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00004689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004689 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27570 -0.00025 0.00000 0.00020 0.00020 2.27590 R2 2.59987 -0.00045 0.00000 -0.00278 -0.00278 2.59709 R3 2.86242 0.00037 0.00000 0.00126 0.00126 2.86368 R4 2.71751 0.00028 0.00000 0.00044 0.00044 2.71796 R5 2.87598 0.00001 0.00000 0.00005 0.00005 2.87603 R6 2.07879 -0.00010 0.00000 -0.00008 -0.00008 2.07871 R7 2.07630 -0.00004 0.00000 -0.00011 -0.00011 2.07619 R8 2.89538 -0.00000 0.00000 0.00005 0.00005 2.89543 R9 2.07040 -0.00000 0.00000 -0.00002 -0.00002 2.07037 R10 2.07239 -0.00001 0.00000 -0.00006 -0.00006 2.07233 R11 2.07217 -0.00001 0.00000 -0.00003 -0.00003 2.07214 R12 2.89932 -0.00000 0.00000 0.00002 0.00002 2.89934 R13 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R14 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 R15 2.07328 -0.00000 0.00000 -0.00006 -0.00006 2.07322 R16 2.07470 -0.00001 0.00000 -0.00005 -0.00005 2.07466 R17 2.06120 -0.00006 0.00000 -0.00009 -0.00009 2.06111 R18 2.06984 -0.00005 0.00000 -0.00066 -0.00066 2.06918 R19 2.07127 -0.00000 0.00000 0.00064 0.00064 2.07191 A1 2.10539 -0.00110 0.00000 -0.00326 -0.00351 2.10187 A2 2.16749 0.00020 0.00000 0.00021 -0.00004 2.16745 A3 2.00852 0.00087 0.00000 0.00538 0.00513 2.01365 A4 2.06315 0.00080 0.00000 0.00154 0.00154 2.06469 A5 1.88260 -0.00012 0.00000 -0.00086 -0.00086 1.88175 A6 1.92939 0.00009 0.00000 0.00008 0.00008 1.92946 A7 1.90606 0.00010 0.00000 0.00055 0.00055 1.90662 A8 1.92708 -0.00003 0.00000 -0.00001 -0.00001 1.92706 A9 1.93147 -0.00004 0.00000 -0.00013 -0.00013 1.93134 A10 1.88745 0.00000 0.00000 0.00038 0.00038 1.88783 A11 1.94187 0.00000 0.00000 -0.00010 -0.00010 1.94177 A12 1.94017 -0.00000 0.00000 -0.00009 -0.00009 1.94008 A13 1.93974 0.00000 0.00000 0.00001 0.00001 1.93975 A14 1.88072 0.00000 0.00000 0.00007 0.00007 1.88079 A15 1.88078 0.00000 0.00000 0.00008 0.00008 1.88086 A16 1.87772 0.00000 0.00000 0.00004 0.00004 1.87776 A17 1.96712 0.00000 0.00000 0.00001 0.00001 1.96712 A18 1.90923 0.00000 0.00000 0.00001 0.00001 1.90923 A19 1.90909 -0.00000 0.00000 -0.00016 -0.00016 1.90893 A20 1.91160 -0.00000 0.00000 -0.00004 -0.00004 1.91157 A21 1.91043 0.00000 0.00000 0.00013 0.00013 1.91056 A22 1.85287 0.00000 0.00000 0.00005 0.00005 1.85293 A23 1.96527 0.00001 0.00000 -0.00011 -0.00011 1.96516 A24 1.89339 0.00001 0.00000 0.00024 0.00024 1.89364 A25 1.89493 -0.00001 0.00000 -0.00013 -0.00013 1.89480 A26 1.92366 -0.00001 0.00000 0.00014 0.00014 1.92380 A27 1.92148 0.00000 0.00000 0.00000 0.00000 1.92149 A28 1.86187 -0.00000 0.00000 -0.00015 -0.00015 1.86172 A29 1.91279 -0.00019 0.00000 -0.00351 -0.00354 1.90926 A30 1.91969 -0.00028 0.00000 0.00830 0.00829 1.92798 A31 1.93518 0.00060 0.00000 -0.00497 -0.00498 1.93019 A32 1.92201 0.00011 0.00000 0.00287 0.00287 1.92488 A33 1.90183 -0.00018 0.00000 -0.00510 -0.00513 1.89669 A34 1.87197 -0.00004 0.00000 0.00246 0.00247 1.87444 D1 2.07345 0.00412 0.00000 0.00000 0.00000 2.07345 D2 -1.12970 0.00363 0.00000 0.04020 0.04015 -1.08954 D3 0.05947 -0.00020 0.00000 0.10020 0.10023 0.15970 D4 2.17490 -0.00038 0.00000 0.10679 0.10681 2.28171 D5 -2.04072 -0.00023 0.00000 0.11199 0.11199 -1.92874 D6 -3.01809 0.00036 0.00000 0.05851 0.05851 -2.95958 D7 -0.90266 0.00019 0.00000 0.06510 0.06508 -0.83758 D8 1.16490 0.00033 0.00000 0.07030 0.07026 1.23516 D9 -3.01732 0.00003 0.00000 0.02394 0.02394 -2.99338 D10 1.15737 0.00009 0.00000 0.02445 0.02445 1.18182 D11 -0.91720 -0.00003 0.00000 0.02359 0.02359 -0.89361 D12 3.13873 0.00000 0.00000 0.00083 0.00083 3.13956 D13 1.00479 -0.00000 0.00000 0.00055 0.00055 1.00534 D14 -1.01219 0.00000 0.00000 0.00067 0.00067 -1.01152 D15 -1.03452 0.00002 0.00000 0.00038 0.00038 -1.03414 D16 3.11473 0.00001 0.00000 0.00010 0.00010 3.11483 D17 1.09775 0.00002 0.00000 0.00021 0.00021 1.09796 D18 1.05466 -0.00002 0.00000 0.00076 0.00076 1.05542 D19 -1.07928 -0.00002 0.00000 0.00048 0.00048 -1.07880 D20 -3.09626 -0.00002 0.00000 0.00060 0.00060 -3.09566 D21 3.14113 0.00000 0.00000 -0.00011 -0.00011 3.14101 D22 -1.01100 0.00000 0.00000 -0.00015 -0.00015 -1.01115 D23 1.01167 -0.00000 0.00000 -0.00017 -0.00017 1.01149 D24 -1.04585 0.00000 0.00000 -0.00015 -0.00015 -1.04600 D25 1.08521 -0.00000 0.00000 -0.00019 -0.00019 1.08502 D26 3.10787 -0.00000 0.00000 -0.00021 -0.00021 3.10766 D27 1.04513 0.00000 0.00000 -0.00015 -0.00015 1.04498 D28 -3.10699 -0.00000 0.00000 -0.00019 -0.00019 -3.10718 D29 -1.08433 -0.00000 0.00000 -0.00021 -0.00021 -1.08454 D30 -3.14052 -0.00001 0.00000 -0.00025 -0.00025 -3.14077 D31 -1.02374 0.00001 0.00000 0.00009 0.00009 -1.02365 D32 1.02546 0.00000 0.00000 -0.00001 -0.00001 1.02545 D33 1.01294 -0.00001 0.00000 -0.00024 -0.00024 1.01271 D34 3.12972 0.00001 0.00000 0.00010 0.00010 3.12983 D35 -1.10426 -0.00000 0.00000 0.00001 0.00001 -1.10425 D36 -1.01182 -0.00001 0.00000 -0.00035 -0.00035 -1.01217 D37 1.10496 0.00001 0.00000 -0.00001 -0.00001 1.10495 D38 -3.12902 0.00000 0.00000 -0.00011 -0.00011 -3.12913 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.199275 0.001800 NO RMS Displacement 0.041605 0.001200 NO Predicted change in Energy=-6.659438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.427612 -1.877050 1.128169 2 6 0 0.044641 -0.859820 1.567131 3 8 0 1.289699 -0.864847 2.148989 4 6 0 2.322151 -0.057107 1.557171 5 6 0 6.141542 0.060708 2.387417 6 6 0 4.818755 0.404039 1.694616 7 6 0 3.634458 -0.399292 2.247848 8 6 0 -0.661752 0.480822 1.556469 9 1 0 -1.698590 0.341410 1.248014 10 1 0 -0.619553 0.943686 2.547895 11 1 0 -0.175586 1.167277 0.853237 12 1 0 2.092647 1.011943 1.677476 13 1 0 2.381413 -0.275836 0.482121 14 1 0 3.818544 -1.474648 2.132292 15 1 0 3.522067 -0.212885 3.323915 16 1 0 4.617145 1.479038 1.805096 17 1 0 4.913960 0.219910 0.615205 18 1 0 6.970037 0.646577 1.974284 19 1 0 6.090005 0.266673 3.463297 20 1 0 6.388412 -1.000598 2.264690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204353 0.000000 3 O 2.239594 1.374319 0.000000 4 C 3.325271 2.414849 1.438280 0.000000 5 C 6.963792 6.220325 4.945087 3.910363 0.000000 6 C 5.748790 4.940218 3.777667 2.542554 1.532193 7 C 4.465183 3.682696 2.392574 1.521932 2.552754 8 C 2.407867 1.515396 2.443372 3.032004 6.866716 9 H 2.559553 2.140944 3.346144 4.052252 7.927465 10 H 3.163702 2.157703 2.659918 3.261402 6.820397 11 H 3.067088 2.160385 2.820561 2.869378 6.594264 12 H 3.872947 2.776688 2.095087 1.100006 4.219291 13 H 3.297254 2.641739 2.077793 1.098675 4.228710 14 H 4.381784 3.865200 2.601384 2.139949 2.796199 15 H 4.815673 3.949343 2.605566 2.141367 2.795270 16 H 6.096813 5.141466 4.084600 2.772762 2.162069 17 H 5.761316 5.077622 4.082213 2.771554 2.161721 18 H 7.861921 7.099022 5.880575 4.719322 1.095593 19 H 7.247599 6.435127 5.103987 4.234959 1.096629 20 H 6.965488 6.383560 5.101832 4.233821 1.096530 6 7 8 9 10 6 C 0.000000 7 C 1.534265 0.000000 8 C 5.482786 4.439598 0.000000 9 H 6.532929 5.476286 1.090693 0.000000 10 H 5.531230 4.471044 1.094965 1.793528 0.000000 11 H 5.121903 4.349197 1.096409 1.776920 1.766059 12 H 2.793117 2.166585 2.807748 3.873955 2.849266 13 H 2.805888 2.168676 3.314756 4.196904 3.841934 14 H 2.172890 1.097102 4.922245 5.875269 5.071270 15 H 2.171776 1.097861 4.594501 5.645517 4.369541 16 H 1.099307 2.165601 5.378198 6.441509 5.316142 17 H 1.099133 2.164731 5.660621 6.643872 5.905837 18 H 2.182900 3.506390 7.645015 8.704348 7.617033 19 H 2.182471 2.819670 7.019123 8.097856 6.805475 20 H 2.182158 2.818885 7.238853 8.260400 7.278188 11 12 13 14 15 11 H 0.000000 12 H 2.418343 0.000000 13 H 2.959484 1.780627 0.000000 14 H 4.956696 3.060835 2.495107 0.000000 15 H 4.656365 2.500841 3.062817 1.760657 0.000000 16 H 4.896275 2.570517 3.135019 3.077188 2.523611 17 H 5.182437 3.116977 2.584042 2.524483 3.076002 18 H 7.251745 4.900053 4.912521 3.802167 3.801142 19 H 6.846980 4.441110 4.789090 3.156471 2.616049 20 H 7.055349 4.780035 4.445095 2.616576 3.155691 16 17 18 19 20 16 H 0.000000 17 H 1.757653 0.000000 18 H 2.501543 2.501318 0.000000 19 H 2.527603 3.081703 1.770859 0.000000 20 H 3.081754 2.526746 1.770822 1.769655 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4034803 0.7045827 0.6657775 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5936353694 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002190 -0.022734 0.007885 Rot= 0.999996 0.002861 0.000069 -0.000173 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315259047 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001969858 -0.000834133 0.003881419 2 6 0.002404605 0.002625992 -0.004586184 3 8 0.000581430 -0.004524893 -0.001375836 4 6 -0.000965762 0.002799769 0.002129707 5 6 -0.000026295 0.000010080 -0.000009633 6 6 0.000017136 -0.000003947 0.000031642 7 6 0.000025624 0.000004448 -0.000023021 8 6 0.000078733 -0.000023830 0.000010588 9 1 -0.000077514 0.000037178 0.000031729 10 1 -0.000054403 -0.000040128 -0.000021506 11 1 0.000009977 -0.000027878 -0.000015341 12 1 -0.000039859 -0.000024263 -0.000038480 13 1 0.000023014 0.000001697 -0.000002865 14 1 -0.000008294 -0.000002148 -0.000001006 15 1 -0.000007441 0.000007432 -0.000004453 16 1 0.000003225 -0.000001629 -0.000007008 17 1 -0.000010547 -0.000000193 -0.000012656 18 1 0.000007405 -0.000003086 0.000004462 19 1 0.000006923 -0.000000638 0.000008865 20 1 0.000001901 0.000000170 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586184 RMS 0.001220622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005341791 RMS 0.000713349 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.18D-05 DEPred=-6.66D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.1852D+00 6.7172D-01 Trust test= 9.28D-01 RLast= 2.24D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00215 0.00235 0.00252 0.00301 Eigenvalues --- 0.03526 0.03627 0.04018 0.04160 0.04626 Eigenvalues --- 0.05187 0.05422 0.05469 0.06131 0.06410 Eigenvalues --- 0.06565 0.07976 0.08333 0.10742 0.11206 Eigenvalues --- 0.12797 0.13268 0.13869 0.14540 0.14872 Eigenvalues --- 0.15137 0.16076 0.16606 0.17683 0.17848 Eigenvalues --- 0.20950 0.21664 0.24134 0.26793 0.29114 Eigenvalues --- 0.29395 0.31507 0.33296 0.34045 0.34318 Eigenvalues --- 0.34547 0.34694 0.34791 0.34813 0.34846 Eigenvalues --- 0.34963 0.35020 0.35056 0.35550 0.36123 Eigenvalues --- 0.36988 0.43516 0.897531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.58427339D-06 EMin= 4.95862007D-04 Quartic linear search produced a step of -0.04760. Iteration 1 RMS(Cart)= 0.01186062 RMS(Int)= 0.00004415 Iteration 2 RMS(Cart)= 0.00007947 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27590 0.00006 -0.00001 0.00013 0.00012 2.27601 R2 2.59709 -0.00005 0.00013 -0.00039 -0.00026 2.59683 R3 2.86368 -0.00003 -0.00006 0.00021 0.00015 2.86384 R4 2.71796 0.00001 -0.00002 0.00001 -0.00001 2.71794 R5 2.87603 0.00000 -0.00000 -0.00007 -0.00007 2.87597 R6 2.07871 -0.00002 0.00000 -0.00015 -0.00014 2.07857 R7 2.07619 0.00000 0.00001 0.00004 0.00005 2.07624 R8 2.89543 -0.00001 -0.00000 -0.00007 -0.00007 2.89536 R9 2.07037 0.00000 0.00000 0.00000 0.00000 2.07038 R10 2.07233 0.00001 0.00000 0.00003 0.00003 2.07236 R11 2.07214 0.00000 0.00000 0.00001 0.00001 2.07215 R12 2.89934 -0.00001 -0.00000 -0.00003 -0.00003 2.89931 R13 2.07739 -0.00000 0.00000 -0.00001 -0.00001 2.07738 R14 2.07706 0.00001 0.00000 0.00003 0.00003 2.07709 R15 2.07322 0.00000 0.00000 0.00002 0.00003 2.07325 R16 2.07466 -0.00000 0.00000 -0.00002 -0.00001 2.07464 R17 2.06111 0.00006 0.00000 0.00017 0.00018 2.06129 R18 2.06918 -0.00004 0.00003 -0.00021 -0.00018 2.06901 R19 2.07191 -0.00000 -0.00003 0.00003 -0.00000 2.07191 A1 2.10187 0.00020 0.00017 0.00041 0.00058 2.10246 A2 2.16745 -0.00018 0.00000 -0.00072 -0.00071 2.16674 A3 2.01365 -0.00006 -0.00024 0.00034 0.00011 2.01376 A4 2.06469 -0.00008 -0.00007 0.00022 0.00014 2.06483 A5 1.88175 0.00001 0.00004 0.00009 0.00013 1.88188 A6 1.92946 -0.00003 -0.00000 -0.00000 -0.00001 1.92946 A7 1.90662 0.00001 -0.00003 -0.00029 -0.00032 1.90630 A8 1.92706 0.00003 0.00000 0.00030 0.00030 1.92736 A9 1.93134 -0.00001 0.00001 0.00014 0.00015 1.93149 A10 1.88783 -0.00001 -0.00002 -0.00024 -0.00026 1.88757 A11 1.94177 0.00001 0.00000 0.00008 0.00008 1.94185 A12 1.94008 0.00001 0.00000 0.00007 0.00008 1.94016 A13 1.93975 -0.00000 -0.00000 -0.00001 -0.00001 1.93974 A14 1.88079 -0.00001 -0.00000 -0.00006 -0.00006 1.88073 A15 1.88086 -0.00001 -0.00000 -0.00006 -0.00006 1.88080 A16 1.87776 -0.00000 -0.00000 -0.00004 -0.00004 1.87772 A17 1.96712 -0.00001 -0.00000 -0.00004 -0.00004 1.96708 A18 1.90923 -0.00000 -0.00000 0.00004 0.00004 1.90927 A19 1.90893 0.00001 0.00001 0.00012 0.00013 1.90907 A20 1.91157 0.00001 0.00000 0.00001 0.00001 1.91158 A21 1.91056 -0.00001 -0.00001 -0.00007 -0.00008 1.91048 A22 1.85293 -0.00000 -0.00000 -0.00006 -0.00007 1.85286 A23 1.96516 0.00003 0.00001 0.00014 0.00014 1.96530 A24 1.89364 -0.00001 -0.00001 -0.00008 -0.00009 1.89355 A25 1.89480 -0.00002 0.00001 -0.00006 -0.00006 1.89474 A26 1.92380 -0.00000 -0.00001 -0.00003 -0.00004 1.92376 A27 1.92149 -0.00001 -0.00000 0.00000 0.00000 1.92149 A28 1.86172 0.00001 0.00001 0.00003 0.00004 1.86176 A29 1.90926 0.00007 0.00017 -0.00013 0.00004 1.90930 A30 1.92798 -0.00001 -0.00039 0.00076 0.00036 1.92834 A31 1.93019 -0.00004 0.00024 -0.00037 -0.00013 1.93006 A32 1.92488 -0.00006 -0.00014 -0.00031 -0.00045 1.92444 A33 1.89669 0.00000 0.00024 -0.00068 -0.00044 1.89626 A34 1.87444 0.00004 -0.00012 0.00071 0.00059 1.87503 D1 2.07345 0.00534 -0.00000 0.00000 -0.00000 2.07345 D2 -1.08954 0.00328 -0.00191 0.00128 -0.00063 -1.09017 D3 0.15970 -0.00105 -0.00477 0.01084 0.00607 0.16577 D4 2.28171 -0.00109 -0.00508 0.01085 0.00577 2.28748 D5 -1.92874 -0.00107 -0.00533 0.01199 0.00666 -1.92208 D6 -2.95958 0.00109 -0.00278 0.00949 0.00670 -2.95288 D7 -0.83758 0.00105 -0.00310 0.00951 0.00641 -0.83117 D8 1.23516 0.00107 -0.00334 0.01064 0.00729 1.24246 D9 -2.99338 -0.00003 -0.00114 -0.01727 -0.01841 -3.01180 D10 1.18182 -0.00007 -0.00116 -0.01769 -0.01886 1.16296 D11 -0.89361 -0.00004 -0.00112 -0.01721 -0.01834 -0.91194 D12 3.13956 0.00001 -0.00004 -0.00161 -0.00165 3.13791 D13 1.00534 0.00000 -0.00003 -0.00160 -0.00163 1.00372 D14 -1.01152 0.00001 -0.00003 -0.00156 -0.00159 -1.01311 D15 -1.03414 0.00000 -0.00002 -0.00137 -0.00139 -1.03553 D16 3.11483 -0.00001 -0.00000 -0.00137 -0.00137 3.11345 D17 1.09796 0.00000 -0.00001 -0.00133 -0.00134 1.09662 D18 1.05542 -0.00000 -0.00004 -0.00139 -0.00143 1.05399 D19 -1.07880 -0.00001 -0.00002 -0.00139 -0.00141 -1.08021 D20 -3.09566 -0.00000 -0.00003 -0.00135 -0.00138 -3.09704 D21 3.14101 -0.00000 0.00001 0.00012 0.00013 3.14114 D22 -1.01115 -0.00000 0.00001 0.00014 0.00014 -1.01101 D23 1.01149 0.00000 0.00001 0.00015 0.00016 1.01165 D24 -1.04600 -0.00000 0.00001 0.00015 0.00016 -1.04584 D25 1.08502 0.00000 0.00001 0.00016 0.00017 1.08519 D26 3.10766 0.00000 0.00001 0.00018 0.00019 3.10786 D27 1.04498 -0.00000 0.00001 0.00015 0.00016 1.04514 D28 -3.10718 0.00000 0.00001 0.00016 0.00017 -3.10701 D29 -1.08454 0.00000 0.00001 0.00018 0.00019 -1.08435 D30 -3.14077 -0.00000 0.00001 0.00007 0.00009 -3.14069 D31 -1.02365 -0.00000 -0.00000 0.00004 0.00004 -1.02361 D32 1.02545 0.00000 0.00000 0.00006 0.00006 1.02552 D33 1.01271 -0.00000 0.00001 0.00004 0.00006 1.01276 D34 3.12983 -0.00000 -0.00000 0.00001 0.00001 3.12984 D35 -1.10425 0.00000 -0.00000 0.00003 0.00003 -1.10422 D36 -1.01217 0.00000 0.00002 0.00016 0.00017 -1.01200 D37 1.10495 0.00000 0.00000 0.00013 0.00013 1.10508 D38 -3.12913 0.00001 0.00001 0.00014 0.00015 -3.12898 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.040635 0.001800 NO RMS Displacement 0.011879 0.001200 NO Predicted change in Energy=-1.401067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.436522 -1.870002 1.115427 2 6 0 0.043009 -0.859078 1.561183 3 8 0 1.291024 -0.874593 2.136156 4 6 0 2.323827 -0.065956 1.546198 5 6 0 6.138992 0.066090 2.393457 6 6 0 4.818665 0.402357 1.692623 7 6 0 3.633793 -0.400844 2.244773 8 6 0 -0.658250 0.484377 1.567121 9 1 0 -1.699139 0.350973 1.269518 10 1 0 -0.603510 0.940801 2.560813 11 1 0 -0.177658 1.173196 0.862374 12 1 0 2.090038 1.002749 1.660484 13 1 0 2.388928 -0.289130 0.472374 14 1 0 3.821110 -1.476366 2.136021 15 1 0 3.515901 -0.208749 3.319242 16 1 0 4.613904 1.477444 1.796203 17 1 0 4.919224 0.212542 0.614668 18 1 0 6.968023 0.651765 1.981119 19 1 0 6.081944 0.277663 3.467986 20 1 0 6.389080 -0.995238 2.277592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204415 0.000000 3 O 2.239898 1.374183 0.000000 4 C 3.325609 2.414829 1.438272 0.000000 5 C 6.972747 6.221707 4.945087 3.910341 0.000000 6 C 5.754456 4.941193 3.777774 2.542631 1.532157 7 C 4.472282 3.683884 2.392656 1.521895 2.552677 8 C 2.407549 1.515477 2.443413 3.032505 6.860050 9 H 2.559429 2.141114 3.345765 4.053965 7.923427 10 H 3.165066 2.157965 2.658054 3.257654 6.801064 11 H 3.064654 2.160363 2.823648 2.874116 6.593176 12 H 3.864362 2.768861 2.095018 1.099931 4.220024 13 H 3.300884 2.648336 2.077578 1.098701 4.228443 14 H 4.395907 3.871116 2.600667 2.139861 2.796072 15 H 4.820602 3.946477 2.606361 2.141288 2.795215 16 H 6.097184 5.138838 4.085239 2.772911 2.162065 17 H 5.768168 5.081509 4.081743 2.771532 2.161798 18 H 7.869944 7.100339 5.880657 4.719410 1.095596 19 H 7.255163 6.434036 5.104349 4.234948 1.096645 20 H 6.978874 6.387832 5.101444 4.233767 1.096534 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.478967 4.434462 0.000000 9 H 6.531725 5.473254 1.090786 0.000000 10 H 5.517578 4.455853 1.094871 1.793249 0.000000 11 H 5.123158 4.349228 1.096408 1.776717 1.766368 12 H 2.794084 2.166712 2.798306 3.864651 2.840710 13 H 2.805493 2.168771 3.328975 4.213959 3.850843 14 H 2.172859 1.097115 4.922685 5.879043 5.059685 15 H 2.171759 1.097854 4.579725 5.631278 4.343527 16 H 1.099304 2.165595 5.369755 6.434348 5.300380 17 H 1.099149 2.164675 5.664739 6.652121 5.900715 18 H 2.182928 3.506364 7.639336 8.701525 7.599191 19 H 2.182506 2.819586 7.006156 8.086030 6.779234 20 H 2.182123 2.818863 7.235944 8.261221 7.261183 11 12 13 14 15 11 H 0.000000 12 H 2.410079 0.000000 13 H 2.979573 1.780419 0.000000 14 H 4.963114 3.060842 2.495676 0.000000 15 H 4.646326 2.500457 3.062873 1.760686 0.000000 16 H 4.891183 2.571702 3.134299 3.077172 2.523590 17 H 5.192535 3.118084 2.583471 2.524435 3.075959 18 H 7.251499 4.901095 4.912200 3.802104 3.801080 19 H 6.839138 4.441635 4.788874 3.156282 2.615970 20 H 7.058824 4.780641 4.445067 2.616485 3.155750 16 17 18 19 20 16 H 0.000000 17 H 1.757619 0.000000 18 H 2.501563 2.501536 0.000000 19 H 2.527741 3.081814 1.770836 0.000000 20 H 3.081743 2.526761 1.770788 1.769646 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4123069 0.7041767 0.6656578 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5833332717 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001039 0.013122 -0.004078 Rot= 0.999998 -0.002111 0.000078 -0.000030 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315260534 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001808218 -0.000854379 0.003913130 2 6 0.002160250 0.002627666 -0.004606965 3 8 0.000617529 -0.004518754 -0.001439694 4 6 -0.000958365 0.002759132 0.002124970 5 6 0.000001371 0.000000841 -0.000000150 6 6 -0.000005452 -0.000000678 0.000001582 7 6 0.000002840 0.000000922 -0.000003504 8 6 0.000009116 -0.000002526 -0.000015940 9 1 -0.000006279 0.000002562 0.000009764 10 1 -0.000010854 0.000002890 0.000005525 11 1 -0.000007633 -0.000006498 0.000001416 12 1 0.000009458 0.000002527 0.000001516 13 1 -0.000009674 -0.000014967 0.000003815 14 1 -0.000000739 0.000001322 -0.000000079 15 1 0.000002466 -0.000000256 0.000004918 16 1 0.000002795 0.000001172 -0.000000717 17 1 0.000000930 -0.000001170 0.000001695 18 1 0.000001602 -0.000000113 -0.000000313 19 1 -0.000000602 0.000000255 -0.000000999 20 1 -0.000000542 0.000000051 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606965 RMS 0.001211259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005318253 RMS 0.000709443 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-06 DEPred=-1.40D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.1852D+00 1.0845D-01 Trust test= 1.06D+00 RLast= 3.62D-02 DXMaxT set to 7.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00044 0.00220 0.00237 0.00253 0.00300 Eigenvalues --- 0.03528 0.03640 0.04018 0.04160 0.04626 Eigenvalues --- 0.05187 0.05422 0.05468 0.06080 0.06414 Eigenvalues --- 0.06577 0.07979 0.08337 0.10739 0.11219 Eigenvalues --- 0.12818 0.13338 0.13895 0.14544 0.14873 Eigenvalues --- 0.15136 0.16054 0.16607 0.17680 0.17842 Eigenvalues --- 0.20940 0.21533 0.24126 0.26885 0.29114 Eigenvalues --- 0.29411 0.31512 0.33296 0.34070 0.34331 Eigenvalues --- 0.34547 0.34693 0.34791 0.34811 0.34845 Eigenvalues --- 0.34968 0.35015 0.35054 0.35557 0.36206 Eigenvalues --- 0.37095 0.43607 0.898111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11152781D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17513 -0.17513 Iteration 1 RMS(Cart)= 0.00151097 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27601 -0.00001 0.00002 -0.00002 -0.00000 2.27601 R2 2.59683 0.00000 -0.00005 0.00004 -0.00001 2.59682 R3 2.86384 0.00000 0.00003 0.00001 0.00004 2.86388 R4 2.71794 -0.00001 -0.00000 -0.00003 -0.00004 2.71791 R5 2.87597 0.00000 -0.00001 0.00002 0.00001 2.87598 R6 2.07857 0.00000 -0.00002 0.00003 0.00001 2.07858 R7 2.07624 -0.00000 0.00001 -0.00001 -0.00000 2.07624 R8 2.89536 0.00000 -0.00001 0.00001 0.00000 2.89536 R9 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R10 2.07236 -0.00000 0.00001 -0.00001 -0.00000 2.07236 R11 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 R12 2.89931 -0.00000 -0.00000 0.00001 0.00001 2.89932 R13 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 R14 2.07709 -0.00000 0.00001 -0.00001 -0.00001 2.07708 R15 2.07325 -0.00000 0.00000 -0.00001 -0.00000 2.07324 R16 2.07464 0.00000 -0.00000 0.00001 0.00001 2.07466 R17 2.06129 0.00000 0.00003 -0.00001 0.00002 2.06131 R18 2.06901 0.00001 -0.00003 0.00001 -0.00003 2.06898 R19 2.07191 -0.00001 -0.00000 0.00001 0.00001 2.07192 A1 2.10246 0.00002 0.00010 -0.00009 0.00001 2.10247 A2 2.16674 -0.00008 -0.00012 -0.00001 -0.00013 2.16661 A3 2.01376 0.00002 0.00002 0.00011 0.00013 2.01388 A4 2.06483 -0.00001 0.00003 -0.00019 -0.00017 2.06466 A5 1.88188 0.00001 0.00002 0.00002 0.00004 1.88192 A6 1.92946 0.00001 -0.00000 0.00010 0.00009 1.92955 A7 1.90630 -0.00002 -0.00006 -0.00014 -0.00019 1.90610 A8 1.92736 -0.00001 0.00005 -0.00008 -0.00003 1.92733 A9 1.93149 0.00000 0.00003 0.00001 0.00003 1.93152 A10 1.88757 0.00001 -0.00005 0.00010 0.00005 1.88763 A11 1.94185 0.00000 0.00001 0.00000 0.00002 1.94187 A12 1.94016 -0.00000 0.00001 -0.00002 -0.00001 1.94015 A13 1.93974 -0.00000 -0.00000 -0.00001 -0.00001 1.93973 A14 1.88073 -0.00000 -0.00001 0.00001 0.00000 1.88074 A15 1.88080 -0.00000 -0.00001 0.00001 0.00000 1.88080 A16 1.87772 0.00000 -0.00001 0.00001 0.00000 1.87773 A17 1.96708 0.00000 -0.00001 0.00001 0.00001 1.96709 A18 1.90927 -0.00000 0.00001 -0.00002 -0.00001 1.90926 A19 1.90907 -0.00000 0.00002 -0.00004 -0.00002 1.90905 A20 1.91158 0.00000 0.00000 0.00002 0.00002 1.91160 A21 1.91048 -0.00000 -0.00001 0.00001 -0.00001 1.91047 A22 1.85286 0.00000 -0.00001 0.00002 0.00000 1.85286 A23 1.96530 0.00000 0.00002 -0.00002 -0.00000 1.96530 A24 1.89355 -0.00000 -0.00002 -0.00000 -0.00002 1.89353 A25 1.89474 0.00000 -0.00001 0.00006 0.00005 1.89479 A26 1.92376 0.00000 -0.00001 -0.00000 -0.00001 1.92375 A27 1.92149 -0.00000 0.00000 -0.00001 -0.00001 1.92147 A28 1.86176 -0.00000 0.00001 -0.00001 -0.00001 1.86176 A29 1.90930 0.00000 0.00001 -0.00008 -0.00007 1.90923 A30 1.92834 0.00001 0.00006 0.00025 0.00031 1.92865 A31 1.93006 0.00000 -0.00002 -0.00017 -0.00019 1.92987 A32 1.92444 -0.00001 -0.00008 0.00006 -0.00002 1.92442 A33 1.89626 -0.00000 -0.00008 -0.00013 -0.00020 1.89605 A34 1.87503 0.00000 0.00010 0.00007 0.00018 1.87520 D1 2.07345 0.00532 -0.00000 0.00000 0.00000 2.07345 D2 -1.09017 0.00328 -0.00011 0.00026 0.00015 -1.09003 D3 0.16577 -0.00105 0.00106 0.00260 0.00366 0.16943 D4 2.28748 -0.00106 0.00101 0.00278 0.00379 2.29127 D5 -1.92208 -0.00105 0.00117 0.00291 0.00408 -1.91800 D6 -2.95288 0.00106 0.00117 0.00233 0.00351 -2.94937 D7 -0.83117 0.00105 0.00112 0.00251 0.00363 -0.82754 D8 1.24246 0.00106 0.00128 0.00265 0.00392 1.24638 D9 -3.01180 -0.00000 -0.00322 0.00178 -0.00144 -3.01324 D10 1.16296 0.00000 -0.00330 0.00181 -0.00149 1.16147 D11 -0.91194 -0.00000 -0.00321 0.00172 -0.00149 -0.91344 D12 3.13791 -0.00001 -0.00029 0.00019 -0.00010 3.13782 D13 1.00372 -0.00001 -0.00028 0.00021 -0.00007 1.00365 D14 -1.01311 -0.00001 -0.00028 0.00020 -0.00008 -1.01319 D15 -1.03553 0.00000 -0.00024 0.00027 0.00002 -1.03551 D16 3.11345 0.00000 -0.00024 0.00029 0.00005 3.11351 D17 1.09662 0.00000 -0.00023 0.00028 0.00004 1.09667 D18 1.05399 0.00001 -0.00025 0.00034 0.00009 1.05408 D19 -1.08021 0.00001 -0.00025 0.00037 0.00012 -1.08009 D20 -3.09704 0.00001 -0.00024 0.00035 0.00011 -3.09693 D21 3.14114 -0.00000 0.00002 -0.00006 -0.00004 3.14111 D22 -1.01101 0.00000 0.00002 -0.00003 -0.00001 -1.01102 D23 1.01165 -0.00000 0.00003 -0.00005 -0.00002 1.01163 D24 -1.04584 -0.00000 0.00003 -0.00006 -0.00003 -1.04587 D25 1.08519 0.00000 0.00003 -0.00003 -0.00000 1.08519 D26 3.10786 -0.00000 0.00003 -0.00005 -0.00001 3.10784 D27 1.04514 -0.00000 0.00003 -0.00007 -0.00004 1.04510 D28 -3.10701 0.00000 0.00003 -0.00004 -0.00001 -3.10702 D29 -1.08435 -0.00000 0.00003 -0.00006 -0.00002 -1.08437 D30 -3.14069 0.00000 0.00002 -0.00002 -0.00001 -3.14069 D31 -1.02361 0.00000 0.00001 -0.00005 -0.00004 -1.02365 D32 1.02552 -0.00000 0.00001 -0.00007 -0.00006 1.02545 D33 1.01276 0.00000 0.00001 -0.00002 -0.00001 1.01275 D34 3.12984 0.00000 0.00000 -0.00005 -0.00005 3.12979 D35 -1.10422 -0.00000 0.00001 -0.00007 -0.00007 -1.10429 D36 -1.01200 0.00000 0.00003 -0.00006 -0.00003 -1.01202 D37 1.10508 -0.00000 0.00002 -0.00008 -0.00006 1.10501 D38 -3.12898 -0.00000 0.00003 -0.00011 -0.00008 -3.12906 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008151 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-3.826133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.437128 -1.869252 1.113864 2 6 0 0.042946 -0.858990 1.560532 3 8 0 1.291125 -0.875602 2.135109 4 6 0 2.323901 -0.066693 1.545521 5 6 0 6.138763 0.066532 2.394022 6 6 0 4.818570 0.402329 1.692709 7 6 0 3.633734 -0.401130 2.244574 8 6 0 -0.657853 0.484721 1.567818 9 1 0 -1.699787 0.351357 1.273831 10 1 0 -0.599663 0.942205 2.560812 11 1 0 -0.179545 1.172560 0.860557 12 1 0 2.089818 1.001975 1.659587 13 1 0 2.389352 -0.290068 0.471761 14 1 0 3.821380 -1.476608 2.135987 15 1 0 3.515481 -0.208961 3.318997 16 1 0 4.613495 1.477379 1.796060 17 1 0 4.919547 0.212376 0.614821 18 1 0 6.967781 0.652354 1.981862 19 1 0 6.081304 0.278265 3.468496 20 1 0 6.389161 -0.994750 2.278412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204414 0.000000 3 O 2.239897 1.374178 0.000000 4 C 3.325482 2.414688 1.438254 0.000000 5 C 6.973408 6.221759 4.945124 3.910355 0.000000 6 C 5.754781 4.941151 3.777789 2.542640 1.532159 7 C 4.472785 3.683926 2.392682 1.521902 2.552687 8 C 2.407485 1.515498 2.443525 3.032394 6.859409 9 H 2.559492 2.141088 3.345561 4.054460 7.923309 10 H 3.166128 2.158196 2.657202 3.255137 6.797133 11 H 3.063189 2.160246 2.825299 2.876137 6.595137 12 H 3.863575 2.768156 2.095072 1.099935 4.220000 13 H 3.300775 2.648531 2.077422 1.098700 4.228514 14 H 4.397022 3.871584 2.600655 2.139849 2.796092 15 H 4.821026 3.946294 2.606485 2.141336 2.795190 16 H 6.097059 5.138483 4.085293 2.772935 2.162058 17 H 5.768552 5.081676 4.081718 2.771545 2.161785 18 H 7.870489 7.100354 5.880694 4.719433 1.095598 19 H 7.255762 6.433929 5.104425 4.234962 1.096644 20 H 6.979910 6.388131 5.101441 4.233763 1.096533 6 7 8 9 10 6 C 0.000000 7 C 1.534254 0.000000 8 C 5.478466 4.434011 0.000000 9 H 6.532000 5.473119 1.090798 0.000000 10 H 5.513829 4.452663 1.094858 1.793236 0.000000 11 H 5.125122 4.351218 1.096412 1.776600 1.766474 12 H 2.794057 2.166700 2.797440 3.864353 2.837092 13 H 2.805570 2.168799 3.329730 4.216136 3.849266 14 H 2.172853 1.097113 4.922719 5.879461 5.057347 15 H 2.171757 1.097861 4.578705 5.629892 4.339866 16 H 1.099304 2.165616 5.368852 6.434142 5.296062 17 H 1.099146 2.164671 5.664783 6.653510 5.897560 18 H 2.182941 3.506382 7.638706 8.701646 7.595091 19 H 2.182501 2.819603 7.005101 8.085003 6.774956 20 H 2.182117 2.818848 7.235619 8.261493 7.257768 11 12 13 14 15 11 H 0.000000 12 H 2.411961 0.000000 13 H 2.981556 1.780457 0.000000 14 H 4.965100 3.060823 2.495643 0.000000 15 H 4.648198 2.500504 3.062923 1.760687 0.000000 16 H 4.892986 2.571688 3.134397 3.077180 2.523632 17 H 5.194524 3.118071 2.583564 2.524398 3.075955 18 H 7.253427 4.901083 4.912288 3.802114 3.801075 19 H 6.841004 4.441606 4.788939 3.156330 2.615949 20 H 7.060838 4.780606 4.445113 2.616480 3.155680 16 17 18 19 20 16 H 0.000000 17 H 1.757620 0.000000 18 H 2.501570 2.501529 0.000000 19 H 2.527723 3.081799 1.770838 0.000000 20 H 3.081733 2.526747 1.770789 1.769645 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4128404 0.7041636 0.6656649 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5842213144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000053 0.001408 -0.000484 Rot= 1.000000 -0.000229 0.000024 -0.000007 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315260572 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001806689 -0.000868269 0.003909104 2 6 0.002145177 0.002622454 -0.004587436 3 8 0.000602748 -0.004504752 -0.001443281 4 6 -0.000945176 0.002750979 0.002124084 5 6 -0.000000134 -0.000000310 0.000000817 6 6 -0.000002223 -0.000001747 -0.000000329 7 6 0.000003917 0.000001044 -0.000003799 8 6 0.000005107 0.000001166 -0.000006993 9 1 0.000000518 -0.000001276 0.000002022 10 1 -0.000002646 0.000001962 0.000001695 11 1 -0.000002832 0.000000792 0.000001928 12 1 0.000000326 -0.000000923 0.000001269 13 1 0.000002097 -0.000000567 0.000000707 14 1 0.000001411 -0.000000725 0.000001162 15 1 -0.000001885 0.000000768 0.000000015 16 1 0.000000290 0.000000358 -0.000000476 17 1 -0.000000209 -0.000000266 -0.000000372 18 1 -0.000000497 -0.000000338 -0.000000477 19 1 0.000000221 0.000000167 0.000000079 20 1 0.000000480 -0.000000519 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587436 RMS 0.001207856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005321255 RMS 0.000709811 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-08 DEPred=-3.83D-08 R= 9.81D-01 Trust test= 9.81D-01 RLast= 9.61D-03 DXMaxT set to 7.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00048 0.00218 0.00236 0.00252 0.00297 Eigenvalues --- 0.03540 0.03663 0.04018 0.04160 0.04625 Eigenvalues --- 0.05177 0.05422 0.05468 0.05883 0.06449 Eigenvalues --- 0.06585 0.07978 0.08336 0.10743 0.11206 Eigenvalues --- 0.12818 0.13492 0.13758 0.14546 0.14885 Eigenvalues --- 0.15136 0.15995 0.16607 0.17669 0.17892 Eigenvalues --- 0.20940 0.21595 0.24111 0.26572 0.29115 Eigenvalues --- 0.29423 0.31505 0.33292 0.34009 0.34316 Eigenvalues --- 0.34560 0.34690 0.34791 0.34807 0.34844 Eigenvalues --- 0.34969 0.35016 0.35062 0.35553 0.36200 Eigenvalues --- 0.36952 0.43531 0.897471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.68891736D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91839 0.09126 -0.00964 Iteration 1 RMS(Cart)= 0.00010679 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27601 -0.00000 0.00000 0.00000 0.00000 2.27601 R2 2.59682 -0.00000 -0.00000 -0.00000 -0.00001 2.59681 R3 2.86388 0.00000 -0.00000 0.00000 0.00000 2.86388 R4 2.71791 -0.00000 0.00000 -0.00001 -0.00000 2.71790 R5 2.87598 0.00000 -0.00000 0.00000 0.00000 2.87598 R6 2.07858 -0.00000 -0.00000 0.00000 -0.00000 2.07857 R7 2.07624 -0.00000 0.00000 -0.00000 -0.00000 2.07624 R8 2.89536 0.00000 -0.00000 0.00001 0.00000 2.89537 R9 2.07038 -0.00000 -0.00000 -0.00000 -0.00000 2.07038 R10 2.07236 0.00000 0.00000 -0.00000 0.00000 2.07236 R11 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R12 2.89932 -0.00000 -0.00000 -0.00001 -0.00001 2.89931 R13 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 R14 2.07708 0.00000 0.00000 -0.00000 0.00000 2.07708 R15 2.07324 0.00000 0.00000 0.00000 0.00000 2.07325 R16 2.07466 0.00000 -0.00000 0.00000 0.00000 2.07466 R17 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R18 2.06898 0.00000 0.00000 0.00001 0.00001 2.06899 R19 2.07192 -0.00000 -0.00000 -0.00001 -0.00001 2.07191 A1 2.10247 0.00002 0.00001 -0.00003 -0.00002 2.10244 A2 2.16661 -0.00006 0.00000 -0.00001 -0.00001 2.16660 A3 2.01388 -0.00000 -0.00001 0.00004 0.00003 2.01391 A4 2.06466 0.00000 0.00002 -0.00001 0.00000 2.06466 A5 1.88192 0.00000 -0.00000 0.00000 0.00000 1.88192 A6 1.92955 -0.00000 -0.00001 0.00000 -0.00000 1.92955 A7 1.90610 0.00000 0.00001 -0.00000 0.00001 1.90611 A8 1.92733 -0.00000 0.00001 -0.00001 -0.00001 1.92732 A9 1.93152 -0.00000 -0.00000 -0.00001 -0.00001 1.93151 A10 1.88763 0.00000 -0.00001 0.00002 0.00001 1.88764 A11 1.94187 -0.00000 -0.00000 -0.00001 -0.00001 1.94186 A12 1.94015 0.00000 0.00000 0.00000 0.00000 1.94015 A13 1.93973 0.00000 0.00000 0.00000 0.00000 1.93974 A14 1.88074 0.00000 -0.00000 0.00000 0.00000 1.88074 A15 1.88080 -0.00000 -0.00000 -0.00000 -0.00000 1.88080 A16 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87772 A17 1.96709 -0.00000 -0.00000 -0.00000 -0.00000 1.96709 A18 1.90926 0.00000 0.00000 -0.00000 -0.00000 1.90926 A19 1.90905 0.00000 0.00000 0.00000 0.00000 1.90905 A20 1.91160 0.00000 -0.00000 0.00000 0.00000 1.91160 A21 1.91047 0.00000 -0.00000 0.00000 0.00000 1.91048 A22 1.85286 -0.00000 -0.00000 0.00000 -0.00000 1.85286 A23 1.96530 0.00000 0.00000 0.00000 0.00000 1.96530 A24 1.89353 0.00000 0.00000 0.00002 0.00002 1.89355 A25 1.89479 -0.00000 -0.00000 -0.00002 -0.00002 1.89477 A26 1.92375 -0.00000 0.00000 -0.00000 -0.00000 1.92375 A27 1.92147 0.00000 0.00000 0.00000 0.00000 1.92148 A28 1.86176 0.00000 0.00000 -0.00000 -0.00000 1.86176 A29 1.90923 -0.00000 0.00001 -0.00004 -0.00003 1.90919 A30 1.92865 0.00000 -0.00002 0.00002 -0.00001 1.92865 A31 1.92987 0.00001 0.00001 0.00005 0.00006 1.92993 A32 1.92442 -0.00000 -0.00000 -0.00004 -0.00004 1.92437 A33 1.89605 -0.00000 0.00001 0.00000 0.00002 1.89607 A34 1.87520 -0.00000 -0.00001 0.00001 0.00000 1.87521 D1 2.07345 0.00532 -0.00000 0.00000 0.00000 2.07345 D2 -1.09003 0.00329 -0.00002 -0.00002 -0.00004 -1.09006 D3 0.16943 -0.00105 -0.00024 0.00001 -0.00023 0.16921 D4 2.29127 -0.00106 -0.00025 -0.00005 -0.00030 2.29096 D5 -1.91800 -0.00105 -0.00027 0.00000 -0.00027 -1.91827 D6 -2.94937 0.00106 -0.00022 0.00004 -0.00018 -2.94955 D7 -0.82754 0.00105 -0.00023 -0.00003 -0.00026 -0.82780 D8 1.24638 0.00106 -0.00025 0.00003 -0.00022 1.24616 D9 -3.01324 0.00000 -0.00006 0.00001 -0.00005 -3.01330 D10 1.16147 0.00000 -0.00006 0.00002 -0.00004 1.16143 D11 -0.91344 -0.00000 -0.00005 -0.00000 -0.00006 -0.91350 D12 3.13782 0.00000 -0.00001 -0.00001 -0.00002 3.13780 D13 1.00365 0.00000 -0.00001 -0.00002 -0.00003 1.00361 D14 -1.01319 0.00000 -0.00001 -0.00002 -0.00003 -1.01322 D15 -1.03551 -0.00000 -0.00002 -0.00001 -0.00003 -1.03553 D16 3.11351 -0.00000 -0.00002 -0.00002 -0.00004 3.11347 D17 1.09667 -0.00000 -0.00002 -0.00002 -0.00004 1.09663 D18 1.05408 -0.00000 -0.00002 -0.00000 -0.00003 1.05406 D19 -1.08009 -0.00000 -0.00002 -0.00002 -0.00004 -1.08013 D20 -3.09693 -0.00000 -0.00002 -0.00001 -0.00004 -3.09696 D21 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D22 -1.01102 -0.00000 0.00000 -0.00000 -0.00000 -1.01102 D23 1.01163 0.00000 0.00000 -0.00000 -0.00000 1.01163 D24 -1.04587 -0.00000 0.00000 -0.00001 -0.00000 -1.04587 D25 1.08519 -0.00000 0.00000 -0.00001 -0.00000 1.08519 D26 3.10784 -0.00000 0.00000 -0.00001 -0.00000 3.10784 D27 1.04510 0.00000 0.00000 -0.00000 0.00000 1.04510 D28 -3.10702 0.00000 0.00000 -0.00000 0.00000 -3.10702 D29 -1.08437 0.00000 0.00000 -0.00000 0.00000 -1.08437 D30 -3.14069 -0.00000 0.00000 -0.00004 -0.00004 -3.14073 D31 -1.02365 0.00000 0.00000 -0.00001 -0.00001 -1.02366 D32 1.02545 0.00000 0.00001 -0.00002 -0.00001 1.02544 D33 1.01275 -0.00000 0.00000 -0.00003 -0.00003 1.01272 D34 3.12979 0.00000 0.00000 -0.00001 -0.00001 3.12978 D35 -1.10429 0.00000 0.00001 -0.00002 -0.00001 -1.10430 D36 -1.01202 -0.00000 0.00000 -0.00004 -0.00003 -1.01206 D37 1.10501 0.00000 0.00001 -0.00001 -0.00001 1.10501 D38 -3.12906 0.00000 0.00001 -0.00002 -0.00001 -3.12907 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-3.569294D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2044 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3742 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5155 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0999 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0949 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0964 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4625 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.1376 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 115.387 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.2965 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.8262 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5551 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2117 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.428 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6682 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.153 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2608 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1624 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1385 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7582 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7619 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5857 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.706 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3926 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3805 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5267 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4621 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1612 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6033 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.4911 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5634 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2227 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0923 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6708 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.3906 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.5036 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.5735 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2609 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.6359 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4413 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 118.8 -DE/DX = 0.0053 ! ! D2 D(8,2,3,4) -62.4539 -DE/DX = 0.0033 ! ! D3 D(1,2,8,9) 9.7077 -DE/DX = -0.0011 ! ! D4 D(1,2,8,10) 131.2798 -DE/DX = -0.0011 ! ! D5 D(1,2,8,11) -109.8934 -DE/DX = -0.0011 ! ! D6 D(3,2,8,9) -168.9865 -DE/DX = 0.0011 ! ! D7 D(3,2,8,10) -47.4144 -DE/DX = 0.0011 ! ! D8 D(3,2,8,11) 71.4125 -DE/DX = 0.0011 ! ! D9 D(2,3,4,7) -172.646 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 66.5474 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.3362 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.7836 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.5046 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0517 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.3302 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.3908 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.8345 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.3946 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.8844 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.4408 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9721 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.927 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9623 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9241 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1768 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0662 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8797 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0194 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1301 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9484 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.651 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7542 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0263 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3237 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2711 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9847 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3126 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01469825 RMS(Int)= 0.00407443 Iteration 2 RMS(Cart)= 0.00015245 RMS(Int)= 0.00407251 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00407251 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407251 Iteration 1 RMS(Cart)= 0.00562121 RMS(Int)= 0.00155646 Iteration 2 RMS(Cart)= 0.00214883 RMS(Int)= 0.00173041 Iteration 3 RMS(Cart)= 0.00082109 RMS(Int)= 0.00187481 Iteration 4 RMS(Cart)= 0.00031371 RMS(Int)= 0.00193853 Iteration 5 RMS(Cart)= 0.00011985 RMS(Int)= 0.00196397 Iteration 6 RMS(Cart)= 0.00004579 RMS(Int)= 0.00197384 Iteration 7 RMS(Cart)= 0.00001749 RMS(Int)= 0.00197763 Iteration 8 RMS(Cart)= 0.00000668 RMS(Int)= 0.00197909 Iteration 9 RMS(Cart)= 0.00000255 RMS(Int)= 0.00197964 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00197985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.464540 -1.882846 1.163234 2 6 0 0.041108 -0.866458 1.565802 3 8 0 1.291559 -0.887642 2.135260 4 6 0 2.319205 -0.065926 1.554475 5 6 0 6.136815 0.067647 2.390476 6 6 0 4.812766 0.409626 1.699482 7 6 0 3.632894 -0.406573 2.243228 8 6 0 -0.642451 0.486053 1.549804 9 1 0 -1.690424 0.358892 1.275118 10 1 0 -0.563175 0.967458 2.529992 11 1 0 -0.166502 1.149748 0.818252 12 1 0 2.081813 0.999993 1.686152 13 1 0 2.381314 -0.272248 0.477102 14 1 0 3.823902 -1.479559 2.117150 15 1 0 3.518097 -0.231614 3.320971 16 1 0 4.604312 1.482204 1.820375 17 1 0 4.910273 0.236866 0.618377 18 1 0 6.962178 0.662789 1.984367 19 1 0 6.082736 0.262398 3.468343 20 1 0 6.390502 -0.990810 2.257372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204486 0.000000 3 O 2.240346 1.374176 0.000000 4 C 3.347165 2.414686 1.438258 0.000000 5 C 6.992027 6.221759 4.945121 3.910356 0.000000 6 C 5.778664 4.941152 3.777791 2.542640 1.532165 7 C 4.487175 3.683929 2.392684 1.521907 2.552682 8 C 2.406818 1.515518 2.443397 3.012658 6.843993 9 H 2.557479 2.141070 3.344535 4.041737 7.911670 10 H 3.162592 2.158255 2.652780 3.213663 6.761582 11 H 3.066670 2.160328 2.830443 2.863325 6.585942 12 H 3.881767 2.768140 2.095081 1.099944 4.219999 13 H 3.341211 2.648569 2.077443 1.098708 4.228513 14 H 4.411727 3.871616 2.600665 2.139878 2.796091 15 H 4.821182 3.946277 2.606484 2.141332 2.795186 16 H 6.119531 5.138468 4.085298 2.772927 2.162072 17 H 5.803332 5.081703 4.081733 2.771569 2.161800 18 H 7.893711 7.100352 5.880691 4.719431 1.095601 19 H 7.265152 6.433914 5.104418 4.234956 1.096653 20 H 6.998891 6.388156 5.101449 4.233785 1.096543 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.457805 4.422239 0.000000 9 H 6.517218 5.464512 1.090811 0.000000 10 H 5.468241 4.424612 1.094899 1.793251 0.000000 11 H 5.110524 4.346044 1.096443 1.776659 1.766532 12 H 2.794068 2.166706 2.775669 3.848341 2.776524 13 H 2.805552 2.168801 3.296796 4.196930 3.797531 14 H 2.172860 1.097124 4.912619 5.873391 5.040315 15 H 2.171770 1.097871 4.578454 5.626980 4.326685 16 H 1.099314 2.165626 5.347340 6.417385 5.241321 17 H 1.099155 2.164683 5.635813 6.634410 5.843515 18 H 2.182939 3.506376 7.619086 8.686939 7.551256 19 H 2.182514 2.819602 6.997068 8.077225 6.748759 20 H 2.182136 2.818853 7.221094 8.251538 7.229299 11 12 13 14 15 11 H 0.000000 12 H 2.414663 0.000000 13 H 2.937656 1.780478 0.000000 14 H 4.952143 3.060852 2.495681 0.000000 15 H 4.663479 2.500480 3.062927 1.760702 0.000000 16 H 4.886250 2.571682 3.134359 3.077200 2.523653 17 H 5.162068 3.118124 2.583561 2.524408 3.075978 18 H 7.239823 4.901082 4.912276 3.802113 3.801074 19 H 6.845681 4.441581 4.788935 3.156338 2.615940 20 H 7.046088 4.780627 4.445142 2.616481 3.155683 16 17 18 19 20 16 H 0.000000 17 H 1.757635 0.000000 18 H 2.501573 2.501531 0.000000 19 H 2.527739 3.081822 1.770851 0.000000 20 H 3.081760 2.526772 1.770801 1.769661 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4295035 0.7044527 0.6646811 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6055428644 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.008126 -0.034916 0.007928 Rot= 0.999989 0.004736 -0.000442 0.000326 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315789631 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000826618 -0.000578132 0.003219333 2 6 0.000737192 0.002108439 -0.001233365 3 8 0.000460186 -0.005023147 -0.003089134 4 6 -0.000870272 0.003017327 0.002307630 5 6 0.000003392 -0.000002110 0.000001024 6 6 0.000003586 -0.000001655 0.000016471 7 6 -0.000006281 -0.000021512 -0.000021728 8 6 0.000498450 0.000509366 -0.001245356 9 1 0.000079855 -0.000091939 -0.000008730 10 1 0.000017128 -0.000120085 0.000018022 11 1 -0.000239454 0.000221666 0.000007206 12 1 0.000061732 -0.000071884 -0.000010524 13 1 0.000075517 0.000059895 0.000035116 14 1 0.000013785 0.000001719 0.000021961 15 1 -0.000002470 -0.000004268 -0.000007499 16 1 -0.000001378 -0.000007347 -0.000002269 17 1 0.000001586 0.000000674 -0.000001951 18 1 -0.000003550 -0.000002684 0.000001826 19 1 -0.000000742 -0.000001098 -0.000009807 20 1 -0.000001643 0.000006772 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023147 RMS 0.001082299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062089 RMS 0.000722346 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00048 0.00218 0.00236 0.00252 0.00297 Eigenvalues --- 0.03540 0.03661 0.04018 0.04160 0.04625 Eigenvalues --- 0.05177 0.05422 0.05468 0.05883 0.06449 Eigenvalues --- 0.06584 0.07978 0.08336 0.10743 0.11205 Eigenvalues --- 0.12818 0.13492 0.13755 0.14546 0.14885 Eigenvalues --- 0.15136 0.15995 0.16607 0.17670 0.17893 Eigenvalues --- 0.20938 0.21603 0.24110 0.26574 0.29116 Eigenvalues --- 0.29423 0.31507 0.33291 0.34010 0.34315 Eigenvalues --- 0.34559 0.34690 0.34791 0.34807 0.34844 Eigenvalues --- 0.34969 0.35016 0.35062 0.35554 0.36206 Eigenvalues --- 0.36953 0.43534 0.897471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05302778D-04 EMin= 4.79368652D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02618194 RMS(Int)= 0.00068408 Iteration 2 RMS(Cart)= 0.00072102 RMS(Int)= 0.00003567 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003567 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27615 -0.00024 0.00000 0.00031 0.00031 2.27646 R2 2.59682 -0.00052 0.00000 -0.00299 -0.00299 2.59382 R3 2.86391 0.00032 0.00000 0.00113 0.00113 2.86505 R4 2.71791 0.00024 0.00000 0.00032 0.00032 2.71824 R5 2.87599 0.00001 0.00000 -0.00002 -0.00002 2.87596 R6 2.07859 -0.00008 0.00000 -0.00027 -0.00027 2.07832 R7 2.07626 -0.00004 0.00000 -0.00007 -0.00007 2.07619 R8 2.89537 -0.00000 0.00000 -0.00002 -0.00002 2.89535 R9 2.07039 -0.00000 0.00000 -0.00002 -0.00002 2.07036 R10 2.07237 -0.00001 0.00000 -0.00003 -0.00003 2.07235 R11 2.07217 -0.00001 0.00000 -0.00002 -0.00002 2.07215 R12 2.89932 -0.00001 0.00000 -0.00003 -0.00003 2.89929 R13 2.07740 -0.00001 0.00000 -0.00003 -0.00003 2.07738 R14 2.07710 0.00000 0.00000 0.00003 0.00003 2.07713 R15 2.07326 -0.00000 0.00000 -0.00002 -0.00002 2.07324 R16 2.07467 -0.00001 0.00000 -0.00007 -0.00007 2.07460 R17 2.06133 -0.00006 0.00000 0.00003 0.00003 2.06137 R18 2.06906 -0.00004 0.00000 -0.00053 -0.00053 2.06853 R19 2.07198 0.00003 0.00000 0.00042 0.00042 2.07239 A1 2.10308 -0.00097 0.00000 -0.00284 -0.00303 2.10005 A2 2.16542 0.00019 0.00000 -0.00043 -0.00063 2.16479 A3 2.01370 0.00074 0.00000 0.00479 0.00460 2.01829 A4 2.06466 0.00068 0.00000 0.00232 0.00232 2.06698 A5 1.88192 -0.00011 0.00000 -0.00068 -0.00068 1.88124 A6 1.92955 0.00005 0.00000 -0.00006 -0.00006 1.92949 A7 1.90612 0.00010 0.00000 0.00042 0.00042 1.90654 A8 1.92733 -0.00001 0.00000 0.00030 0.00030 1.92762 A9 1.93151 -0.00004 0.00000 0.00007 0.00007 1.93158 A10 1.88764 -0.00001 0.00000 -0.00003 -0.00003 1.88760 A11 1.94185 0.00000 0.00000 -0.00005 -0.00005 1.94181 A12 1.94015 -0.00000 0.00000 0.00003 0.00003 1.94018 A13 1.93974 0.00000 0.00000 0.00002 0.00002 1.93976 A14 1.88074 0.00000 0.00000 0.00000 0.00000 1.88074 A15 1.88080 -0.00000 0.00000 0.00000 0.00000 1.88081 A16 1.87772 0.00000 0.00000 -0.00001 -0.00001 1.87772 A17 1.96708 0.00000 0.00000 -0.00003 -0.00003 1.96705 A18 1.90926 0.00000 0.00000 0.00005 0.00005 1.90932 A19 1.90905 -0.00000 0.00000 0.00002 0.00002 1.90907 A20 1.91160 -0.00000 0.00000 -0.00004 -0.00004 1.91157 A21 1.91048 0.00000 0.00000 0.00002 0.00002 1.91050 A22 1.85286 0.00000 0.00000 -0.00002 -0.00002 1.85284 A23 1.96529 0.00000 0.00000 0.00003 0.00003 1.96533 A24 1.89355 0.00002 0.00000 0.00023 0.00023 1.89378 A25 1.89477 -0.00001 0.00000 -0.00027 -0.00027 1.89450 A26 1.92375 -0.00001 0.00000 0.00007 0.00007 1.92381 A27 1.92148 0.00000 0.00000 0.00003 0.00003 1.92151 A28 1.86176 -0.00001 0.00000 -0.00010 -0.00010 1.86166 A29 1.90916 -0.00023 0.00000 -0.00341 -0.00342 1.90574 A30 1.92867 -0.00021 0.00000 0.00671 0.00671 1.93538 A31 1.92993 0.00056 0.00000 -0.00299 -0.00300 1.92693 A32 1.92437 0.00009 0.00000 0.00118 0.00118 1.92555 A33 1.89609 -0.00013 0.00000 -0.00377 -0.00379 1.89230 A34 1.87520 -0.00006 0.00000 0.00221 0.00221 1.87741 D1 2.13628 0.00506 0.00000 0.00000 0.00000 2.13628 D2 -1.05119 0.00419 0.00000 0.03524 0.03521 -1.01598 D3 0.15676 -0.00040 0.00000 0.07652 0.07653 0.23329 D4 2.27851 -0.00057 0.00000 0.08006 0.08007 2.35857 D5 -1.93072 -0.00043 0.00000 0.08517 0.08517 -1.84555 D6 -2.93710 0.00055 0.00000 0.03992 0.03992 -2.89718 D7 -0.81536 0.00037 0.00000 0.04347 0.04346 -0.77190 D8 1.25861 0.00051 0.00000 0.04858 0.04856 1.30717 D9 -3.01329 0.00001 0.00000 0.00053 0.00053 -3.01277 D10 1.16143 0.00005 0.00000 0.00063 0.00063 1.16206 D11 -0.91350 -0.00004 0.00000 0.00045 0.00045 -0.91305 D12 3.13780 0.00001 0.00000 -0.00092 -0.00092 3.13688 D13 1.00362 0.00001 0.00000 -0.00119 -0.00119 1.00243 D14 -1.01322 0.00001 0.00000 -0.00105 -0.00105 -1.01427 D15 -1.03554 0.00001 0.00000 -0.00125 -0.00125 -1.03678 D16 3.11347 0.00001 0.00000 -0.00151 -0.00151 3.11196 D17 1.09663 0.00001 0.00000 -0.00138 -0.00138 1.09525 D18 1.05406 -0.00002 0.00000 -0.00105 -0.00105 1.05300 D19 -1.08012 -0.00003 0.00000 -0.00132 -0.00132 -1.08144 D20 -3.09696 -0.00002 0.00000 -0.00118 -0.00118 -3.09815 D21 3.14111 0.00000 0.00000 0.00003 0.00003 3.14114 D22 -1.01102 0.00000 0.00000 0.00000 0.00000 -1.01102 D23 1.01163 -0.00000 0.00000 0.00001 0.00001 1.01165 D24 -1.04587 0.00000 0.00000 0.00002 0.00002 -1.04585 D25 1.08518 -0.00000 0.00000 -0.00001 -0.00001 1.08518 D26 3.10784 -0.00000 0.00000 0.00001 0.00001 3.10784 D27 1.04510 0.00000 0.00000 0.00005 0.00005 1.04515 D28 -3.10702 -0.00000 0.00000 0.00002 0.00002 -3.10701 D29 -1.08437 -0.00000 0.00000 0.00003 0.00003 -1.08435 D30 -3.14073 -0.00001 0.00000 -0.00030 -0.00030 -3.14103 D31 -1.02367 0.00001 0.00000 0.00006 0.00006 -1.02361 D32 1.02544 -0.00000 0.00000 -0.00001 -0.00001 1.02544 D33 1.01272 -0.00001 0.00000 -0.00033 -0.00033 1.01239 D34 3.12978 0.00001 0.00000 0.00003 0.00003 3.12982 D35 -1.10429 -0.00000 0.00000 -0.00003 -0.00003 -1.10432 D36 -1.01206 -0.00001 0.00000 -0.00029 -0.00029 -1.01235 D37 1.10500 0.00001 0.00000 0.00007 0.00007 1.10508 D38 -3.12907 -0.00000 0.00000 0.00001 0.00001 -3.12906 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.118712 0.001800 NO RMS Displacement 0.026169 0.001200 NO Predicted change in Energy=-5.390763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.461903 -1.885796 1.167711 2 6 0 0.039460 -0.870664 1.579203 3 8 0 1.291945 -0.894282 2.140214 4 6 0 2.315297 -0.062353 1.566000 5 6 0 6.136185 0.065484 2.387665 6 6 0 4.808875 0.414471 1.706521 7 6 0 3.632350 -0.410229 2.244613 8 6 0 -0.635580 0.486267 1.538298 9 1 0 -1.694388 0.353359 1.312103 10 1 0 -0.513290 1.011897 2.490635 11 1 0 -0.189813 1.111634 0.755432 12 1 0 2.076276 1.000987 1.713447 13 1 0 2.373301 -0.253517 0.485641 14 1 0 3.824219 -1.481259 2.104122 15 1 0 3.521748 -0.249250 3.324933 16 1 0 4.599455 1.485105 1.841972 17 1 0 4.902162 0.255705 0.622886 18 1 0 6.959049 0.666932 1.985832 19 1 0 6.086293 0.246326 3.468138 20 1 0 6.390743 -0.990815 2.239967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204651 0.000000 3 O 2.237151 1.372592 0.000000 4 C 3.346104 2.415154 1.438429 0.000000 5 C 6.987886 6.220935 4.944598 3.910328 0.000000 6 C 5.776040 4.941163 3.777529 2.542644 1.532155 7 C 4.483294 3.682883 2.392217 1.521895 2.552637 8 C 2.407111 1.516118 2.446134 3.001570 6.837783 9 H 2.560016 2.139113 3.340743 4.039165 7.909335 10 H 3.185812 2.163395 2.648620 3.163837 6.717277 11 H 3.037860 2.158858 2.852530 2.882853 6.616409 12 H 3.882486 2.769425 2.095078 1.099802 4.220497 13 H 3.341847 2.650200 2.077866 1.098673 4.228327 14 H 4.405832 3.869466 2.599665 2.140027 2.796068 15 H 4.816779 3.944623 2.606079 2.141098 2.795141 16 H 6.118411 5.139284 4.085347 2.772755 2.162092 17 H 5.801384 5.082235 4.081473 2.771732 2.161815 18 H 7.890265 7.100018 5.880246 4.719381 1.095588 19 H 7.260633 6.432723 5.103934 4.234835 1.096639 20 H 6.993531 6.386692 5.100688 4.233856 1.096532 6 7 8 9 10 6 C 0.000000 7 C 1.534237 0.000000 8 C 5.447526 4.417897 0.000000 9 H 6.515499 5.461390 1.090827 0.000000 10 H 5.412688 4.389681 1.094618 1.793769 0.000000 11 H 5.135902 4.375233 1.096663 1.774432 1.767913 12 H 2.794842 2.166803 2.765823 3.846870 2.703700 13 H 2.805133 2.168812 3.272420 4.194930 3.735463 14 H 2.172884 1.097112 4.907252 5.869254 5.017888 15 H 2.171746 1.097833 4.584367 5.623406 4.309068 16 H 1.099301 2.165573 5.338116 6.416703 5.175408 17 H 1.099170 2.164692 5.617626 6.633177 5.778186 18 H 2.182888 3.506304 7.609948 8.685288 7.497311 19 H 2.182514 2.819559 6.997530 8.074587 6.715363 20 H 2.182132 2.818835 7.214106 8.248459 7.193007 11 12 13 14 15 11 H 0.000000 12 H 2.462762 0.000000 13 H 2.916502 1.780313 0.000000 14 H 4.965331 3.060960 2.496396 0.000000 15 H 4.714873 2.499873 3.062765 1.760601 0.000000 16 H 4.925154 2.572415 3.133401 3.077179 2.523612 17 H 5.165113 3.119359 2.583269 2.524493 3.075969 18 H 7.267591 4.901761 4.911912 3.802088 3.801003 19 H 6.891810 4.441699 4.788678 3.156274 2.615912 20 H 7.065964 4.781121 4.445346 2.616493 3.155662 16 17 18 19 20 16 H 0.000000 17 H 1.757620 0.000000 18 H 2.501557 2.501503 0.000000 19 H 2.527782 3.081837 1.770832 0.000000 20 H 3.081768 2.526784 1.770785 1.769636 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4188032 0.7056388 0.6652648 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7091825685 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000226 -0.007860 0.003520 Rot= 1.000000 0.000703 0.000043 -0.000107 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315838488 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002143393 -0.000755569 0.004510710 2 6 0.002575650 0.002703927 -0.005307144 3 8 0.000765656 -0.004934886 -0.001760078 4 6 -0.001107322 0.003039887 0.002533904 5 6 0.000003825 0.000001457 -0.000004946 6 6 -0.000006688 -0.000002855 0.000000115 7 6 -0.000004348 0.000007179 0.000016630 8 6 -0.000001992 -0.000036766 -0.000072328 9 1 -0.000045345 0.000036117 0.000042796 10 1 -0.000057926 -0.000026989 0.000023412 11 1 0.000013425 -0.000032271 0.000017495 12 1 0.000004470 0.000015118 -0.000024307 13 1 -0.000015783 -0.000019100 0.000011658 14 1 -0.000001570 0.000003829 -0.000001382 15 1 0.000013577 -0.000004469 0.000012065 16 1 0.000004204 0.000002772 -0.000000080 17 1 0.000005422 0.000000039 0.000003879 18 1 0.000004091 0.000000131 0.000000247 19 1 -0.000003956 0.000001780 -0.000002496 20 1 -0.000001997 0.000000669 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307144 RMS 0.001369720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006055911 RMS 0.000808362 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-05 DEPred=-5.39D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.1852D+00 4.9068D-01 Trust test= 9.06D-01 RLast= 1.64D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00221 0.00237 0.00254 0.00301 Eigenvalues --- 0.03533 0.03641 0.04018 0.04160 0.04625 Eigenvalues --- 0.05176 0.05422 0.05468 0.05838 0.06456 Eigenvalues --- 0.06598 0.07978 0.08336 0.10744 0.11205 Eigenvalues --- 0.12819 0.13500 0.13755 0.14539 0.14875 Eigenvalues --- 0.15142 0.16001 0.16607 0.17667 0.17929 Eigenvalues --- 0.20945 0.21604 0.24110 0.26537 0.29116 Eigenvalues --- 0.29425 0.31505 0.33290 0.33995 0.34308 Eigenvalues --- 0.34563 0.34690 0.34791 0.34805 0.34844 Eigenvalues --- 0.34964 0.35016 0.35063 0.35553 0.36219 Eigenvalues --- 0.36957 0.43513 0.897291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21309709D-06 EMin= 5.22847701D-04 Quartic linear search produced a step of -0.07701. Iteration 1 RMS(Cart)= 0.00686943 RMS(Int)= 0.00002828 Iteration 2 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27646 -0.00001 -0.00002 0.00001 -0.00002 2.27644 R2 2.59382 0.00004 0.00023 -0.00016 0.00007 2.59390 R3 2.86505 -0.00001 -0.00009 0.00009 0.00000 2.86505 R4 2.71824 -0.00004 -0.00002 -0.00016 -0.00019 2.71805 R5 2.87596 0.00002 0.00000 0.00006 0.00006 2.87603 R6 2.07832 0.00001 0.00002 -0.00003 -0.00001 2.07831 R7 2.07619 -0.00001 0.00001 -0.00003 -0.00002 2.07617 R8 2.89535 -0.00000 0.00000 -0.00001 -0.00001 2.89535 R9 2.07036 0.00000 0.00000 0.00001 0.00001 2.07037 R10 2.07235 -0.00000 0.00000 -0.00001 -0.00001 2.07234 R11 2.07215 -0.00000 0.00000 -0.00001 -0.00001 2.07214 R12 2.89929 0.00001 0.00000 0.00005 0.00005 2.89934 R13 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 R14 2.07713 -0.00000 -0.00000 -0.00002 -0.00002 2.07711 R15 2.07324 -0.00000 0.00000 -0.00001 -0.00001 2.07323 R16 2.07460 0.00001 0.00001 0.00002 0.00003 2.07463 R17 2.06137 0.00003 -0.00000 0.00005 0.00005 2.06142 R18 2.06853 0.00000 0.00004 0.00011 0.00016 2.06868 R19 2.07239 -0.00003 -0.00003 -0.00019 -0.00022 2.07217 A1 2.10005 0.00014 0.00023 0.00003 0.00028 2.10032 A2 2.16479 -0.00019 0.00005 -0.00070 -0.00064 2.16416 A3 2.01829 0.00002 -0.00035 0.00067 0.00033 2.01862 A4 2.06698 -0.00005 -0.00018 0.00055 0.00037 2.06735 A5 1.88124 0.00002 0.00005 0.00008 0.00013 1.88136 A6 1.92949 0.00001 0.00000 0.00045 0.00045 1.92994 A7 1.90654 -0.00003 -0.00003 -0.00047 -0.00050 1.90603 A8 1.92762 -0.00001 -0.00002 -0.00009 -0.00012 1.92750 A9 1.93158 0.00001 -0.00001 0.00010 0.00010 1.93168 A10 1.88760 -0.00000 0.00000 -0.00006 -0.00005 1.88755 A11 1.94181 0.00001 0.00000 0.00004 0.00004 1.94185 A12 1.94018 -0.00001 -0.00000 -0.00004 -0.00004 1.94014 A13 1.93976 -0.00000 -0.00000 -0.00002 -0.00002 1.93973 A14 1.88074 0.00000 -0.00000 0.00000 0.00000 1.88075 A15 1.88081 -0.00000 -0.00000 0.00001 0.00001 1.88082 A16 1.87772 0.00000 0.00000 0.00001 0.00001 1.87773 A17 1.96705 0.00000 0.00000 0.00004 0.00004 1.96709 A18 1.90932 -0.00000 -0.00000 -0.00003 -0.00003 1.90929 A19 1.90907 -0.00000 -0.00000 -0.00006 -0.00006 1.90901 A20 1.91157 0.00000 0.00000 0.00003 0.00004 1.91160 A21 1.91050 0.00000 -0.00000 -0.00000 -0.00000 1.91050 A22 1.85284 0.00000 0.00000 0.00001 0.00001 1.85285 A23 1.96533 -0.00001 -0.00000 -0.00009 -0.00009 1.96524 A24 1.89378 -0.00000 -0.00002 -0.00004 -0.00006 1.89372 A25 1.89450 0.00002 0.00002 0.00023 0.00025 1.89476 A26 1.92381 0.00000 -0.00001 -0.00008 -0.00008 1.92373 A27 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A28 1.86166 -0.00000 0.00001 -0.00001 -0.00001 1.86165 A29 1.90574 0.00006 0.00026 -0.00003 0.00023 1.90597 A30 1.93538 -0.00001 -0.00052 -0.00063 -0.00115 1.93423 A31 1.92693 -0.00003 0.00023 0.00103 0.00126 1.92819 A32 1.92555 -0.00006 -0.00009 -0.00107 -0.00117 1.92438 A33 1.89230 0.00001 0.00029 0.00054 0.00083 1.89314 A34 1.87741 0.00003 -0.00017 0.00020 0.00003 1.87744 D1 2.13628 0.00606 -0.00000 0.00000 -0.00000 2.13628 D2 -1.01598 0.00370 -0.00271 0.00006 -0.00265 -1.01864 D3 0.23329 -0.00121 -0.00589 -0.00643 -0.01232 0.22097 D4 2.35857 -0.00126 -0.00617 -0.00820 -0.01437 2.34421 D5 -1.84555 -0.00124 -0.00656 -0.00769 -0.01425 -1.85980 D6 -2.89718 0.00124 -0.00307 -0.00649 -0.00957 -2.90675 D7 -0.77190 0.00120 -0.00335 -0.00826 -0.01161 -0.78351 D8 1.30717 0.00121 -0.00374 -0.00776 -0.01150 1.29567 D9 -3.01277 -0.00003 -0.00004 -0.00747 -0.00751 -3.02028 D10 1.16206 -0.00003 -0.00005 -0.00767 -0.00771 1.15434 D11 -0.91305 -0.00002 -0.00003 -0.00757 -0.00761 -0.92066 D12 3.13688 -0.00001 0.00007 -0.00087 -0.00080 3.13608 D13 1.00243 -0.00001 0.00009 -0.00068 -0.00059 1.00184 D14 -1.01427 -0.00001 0.00008 -0.00077 -0.00068 -1.01496 D15 -1.03678 0.00001 0.00010 -0.00033 -0.00024 -1.03702 D16 3.11196 0.00001 0.00012 -0.00015 -0.00003 3.11193 D17 1.09525 0.00001 0.00011 -0.00023 -0.00012 1.09513 D18 1.05300 0.00001 0.00008 -0.00040 -0.00032 1.05268 D19 -1.08144 0.00001 0.00010 -0.00021 -0.00011 -1.08155 D20 -3.09815 0.00000 0.00009 -0.00030 -0.00021 -3.09835 D21 3.14114 -0.00000 -0.00000 -0.00013 -0.00013 3.14101 D22 -1.01102 0.00000 -0.00000 -0.00008 -0.00008 -1.01110 D23 1.01165 -0.00000 -0.00000 -0.00011 -0.00011 1.01153 D24 -1.04585 -0.00000 -0.00000 -0.00013 -0.00013 -1.04598 D25 1.08518 0.00000 0.00000 -0.00008 -0.00008 1.08510 D26 3.10784 -0.00000 -0.00000 -0.00011 -0.00011 3.10773 D27 1.04515 -0.00000 -0.00000 -0.00015 -0.00016 1.04499 D28 -3.10701 0.00000 -0.00000 -0.00010 -0.00010 -3.10711 D29 -1.08435 -0.00000 -0.00000 -0.00013 -0.00014 -1.08448 D30 -3.14103 0.00001 0.00002 0.00009 0.00011 -3.14092 D31 -1.02361 -0.00000 -0.00000 -0.00008 -0.00009 -1.02370 D32 1.02544 -0.00000 0.00000 -0.00015 -0.00015 1.02529 D33 1.01239 0.00001 0.00003 0.00007 0.00010 1.01249 D34 3.12982 0.00000 -0.00000 -0.00010 -0.00010 3.12971 D35 -1.10432 -0.00000 0.00000 -0.00016 -0.00016 -1.10449 D36 -1.01235 0.00000 0.00002 0.00004 0.00006 -1.01229 D37 1.10508 -0.00000 -0.00001 -0.00013 -0.00014 1.10494 D38 -3.12906 -0.00001 -0.00000 -0.00020 -0.00020 -3.12926 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028384 0.001800 NO RMS Displacement 0.006870 0.001200 NO Predicted change in Energy=-1.032653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.465537 -1.882963 1.164246 2 6 0 0.038887 -0.869802 1.576824 3 8 0 1.292593 -0.896910 2.135036 4 6 0 2.316501 -0.065924 1.560693 5 6 0 6.135619 0.067675 2.389722 6 6 0 4.809431 0.413129 1.704614 7 6 0 3.632349 -0.410316 2.243484 8 6 0 -0.635580 0.487616 1.543262 9 1 0 -1.692992 0.357198 1.309097 10 1 0 -0.520455 1.003173 2.502071 11 1 0 -0.184230 1.121225 0.770452 12 1 0 2.076473 0.997781 1.703771 13 1 0 2.376947 -0.260901 0.481163 14 1 0 3.825254 -1.481717 2.107348 15 1 0 3.519554 -0.245406 3.323000 16 1 0 4.599056 1.484142 1.835528 17 1 0 4.905038 0.250255 0.621802 18 1 0 6.958923 0.668046 1.987164 19 1 0 6.083452 0.252742 3.469368 20 1 0 6.391099 -0.989041 2.246688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204641 0.000000 3 O 2.237355 1.372630 0.000000 4 C 3.346421 2.415368 1.438330 0.000000 5 C 6.991569 6.221720 4.944713 3.910345 0.000000 6 C 5.778349 4.941692 3.777514 2.542618 1.532151 7 C 4.486213 3.683549 2.392277 1.521928 2.552689 8 C 2.406701 1.516118 2.446418 3.003579 6.836811 9 H 2.558505 2.139302 3.341958 4.039600 7.908143 10 H 3.181599 2.162633 2.651825 3.174504 6.722433 11 H 3.042919 2.159678 2.848854 2.878795 6.608517 12 H 3.879637 2.766900 2.095307 1.099796 4.220461 13 H 3.343262 2.652877 2.077409 1.098661 4.228259 14 H 4.411499 3.872010 2.599449 2.140008 2.796093 15 H 4.819000 3.943861 2.606735 2.141326 2.795143 16 H 6.118670 5.138397 4.085561 2.772778 2.162068 17 H 5.804131 5.083898 4.081130 2.771644 2.161759 18 H 7.893506 7.100721 5.880327 4.719393 1.095594 19 H 7.263888 6.432619 5.104358 4.234915 1.096634 20 H 6.998873 6.388546 5.100560 4.233802 1.096529 6 7 8 9 10 6 C 0.000000 7 C 1.534263 0.000000 8 C 5.447910 4.417217 0.000000 9 H 6.514681 5.460899 1.090854 0.000000 10 H 5.421418 4.394383 1.094700 1.793130 0.000000 11 H 5.129396 4.368263 1.096545 1.774891 1.767904 12 H 2.794794 2.166743 2.764284 3.843824 2.716864 13 H 2.805018 2.168902 3.280800 4.199039 3.751918 14 H 2.172841 1.097107 4.908717 5.871103 5.021520 15 H 2.171778 1.097849 4.579293 5.620461 4.307499 16 H 1.099302 2.165623 5.336656 6.413814 5.185075 17 H 1.099159 2.164704 5.621732 6.634592 5.791224 18 H 2.182919 3.506374 7.609604 8.684010 7.504567 19 H 2.182478 2.819635 6.993600 8.071603 6.716428 20 H 2.182109 2.818800 7.214536 8.248877 7.197479 11 12 13 14 15 11 H 0.000000 12 H 2.448899 0.000000 13 H 2.924653 1.780263 0.000000 14 H 4.963724 3.060884 2.496490 0.000000 15 H 4.701191 2.499979 3.062977 1.760604 0.000000 16 H 4.913850 2.572417 3.133249 3.077170 2.523734 17 H 5.165399 3.119332 2.583081 2.524382 3.075990 18 H 7.260193 4.901770 4.911770 3.802079 3.801066 19 H 6.879117 4.441654 4.788672 3.156407 2.615941 20 H 7.061689 4.781026 4.445299 2.616430 3.155504 16 17 18 19 20 16 H 0.000000 17 H 1.757621 0.000000 18 H 2.501595 2.501440 0.000000 19 H 2.527689 3.081768 1.770834 0.000000 20 H 3.081737 2.526753 1.770794 1.769637 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4241551 0.7052941 0.6650896 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6875959989 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000668 0.004703 -0.001270 Rot= 1.000000 -0.000669 -0.000026 0.000025 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315839298 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002000524 -0.000839857 0.004444685 2 6 0.002349203 0.002695046 -0.005197349 3 8 0.000677592 -0.004870097 -0.001763898 4 6 -0.001042961 0.003023153 0.002504730 5 6 -0.000000128 0.000000053 0.000001607 6 6 -0.000002799 -0.000005257 0.000000315 7 6 0.000004759 0.000004283 -0.000012626 8 6 -0.000023648 0.000000973 0.000021729 9 1 0.000007906 -0.000004730 -0.000005660 10 1 0.000019602 0.000007521 -0.000001490 11 1 0.000008167 -0.000006717 0.000003312 12 1 -0.000003203 -0.000005432 0.000006313 13 1 0.000007549 0.000002145 -0.000001964 14 1 0.000002922 -0.000003695 0.000002349 15 1 -0.000002957 0.000001659 -0.000002222 16 1 0.000000112 0.000001730 -0.000000368 17 1 -0.000001709 0.000000861 -0.000001859 18 1 -0.000001554 -0.000000995 0.000000081 19 1 0.000000485 0.000000366 0.000002165 20 1 0.000001185 -0.000001012 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005197349 RMS 0.001341942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001282 RMS 0.000800519 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.11D-07 DEPred=-1.03D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.1852D+00 9.9899D-02 Trust test= 7.85D-01 RLast= 3.33D-02 DXMaxT set to 7.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00059 0.00224 0.00240 0.00259 0.00315 Eigenvalues --- 0.03534 0.03600 0.04018 0.04160 0.04625 Eigenvalues --- 0.05177 0.05422 0.05468 0.05988 0.06448 Eigenvalues --- 0.06588 0.07977 0.08335 0.10742 0.11213 Eigenvalues --- 0.12821 0.13577 0.13768 0.14541 0.14884 Eigenvalues --- 0.15139 0.16031 0.16606 0.17669 0.17916 Eigenvalues --- 0.20924 0.21671 0.24103 0.26545 0.29111 Eigenvalues --- 0.29441 0.31517 0.33299 0.33988 0.34267 Eigenvalues --- 0.34532 0.34691 0.34790 0.34807 0.34845 Eigenvalues --- 0.34967 0.35016 0.35063 0.35551 0.36017 Eigenvalues --- 0.36967 0.43538 0.897791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.33808669D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81862 0.18138 Iteration 1 RMS(Cart)= 0.00095918 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27644 0.00002 0.00000 0.00001 0.00001 2.27645 R2 2.59390 0.00001 -0.00001 0.00005 0.00003 2.59393 R3 2.86505 -0.00001 -0.00000 -0.00002 -0.00002 2.86503 R4 2.71805 0.00001 0.00003 -0.00001 0.00002 2.71807 R5 2.87603 -0.00000 -0.00001 -0.00000 -0.00001 2.87601 R6 2.07831 -0.00000 0.00000 -0.00001 -0.00000 2.07831 R7 2.07617 0.00000 0.00000 0.00000 0.00001 2.07618 R8 2.89535 0.00000 0.00000 0.00000 0.00000 2.89535 R9 2.07037 -0.00000 -0.00000 -0.00000 -0.00000 2.07037 R10 2.07234 0.00000 0.00000 0.00000 0.00001 2.07234 R11 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R12 2.89934 -0.00001 -0.00001 -0.00002 -0.00003 2.89931 R13 2.07738 0.00000 -0.00000 0.00001 0.00001 2.07739 R14 2.07711 0.00000 0.00000 0.00000 0.00001 2.07711 R15 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 R16 2.07463 -0.00000 -0.00001 0.00000 -0.00000 2.07463 R17 2.06142 -0.00001 -0.00001 -0.00000 -0.00001 2.06140 R18 2.06868 0.00000 -0.00003 0.00001 -0.00002 2.06866 R19 2.07217 -0.00000 0.00004 -0.00002 0.00002 2.07219 A1 2.10032 0.00003 -0.00005 0.00008 0.00003 2.10036 A2 2.16416 -0.00001 0.00012 0.00001 0.00013 2.16428 A3 2.01862 -0.00004 -0.00006 -0.00010 -0.00016 2.01846 A4 2.06735 0.00001 -0.00007 0.00002 -0.00005 2.06730 A5 1.88136 0.00001 -0.00002 0.00004 0.00002 1.88138 A6 1.92994 -0.00001 -0.00008 -0.00002 -0.00010 1.92984 A7 1.90603 0.00001 0.00009 0.00000 0.00010 1.90613 A8 1.92750 0.00000 0.00002 -0.00000 0.00002 1.92752 A9 1.93168 -0.00001 -0.00002 -0.00004 -0.00006 1.93162 A10 1.88755 0.00000 0.00001 0.00001 0.00002 1.88757 A11 1.94185 -0.00000 -0.00001 0.00000 -0.00000 1.94184 A12 1.94014 0.00000 0.00001 -0.00000 0.00000 1.94014 A13 1.93973 0.00000 0.00000 0.00001 0.00001 1.93975 A14 1.88075 0.00000 -0.00000 -0.00000 -0.00000 1.88074 A15 1.88082 -0.00000 -0.00000 -0.00001 -0.00001 1.88081 A16 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A17 1.96709 -0.00000 -0.00001 -0.00001 -0.00002 1.96707 A18 1.90929 0.00000 0.00001 -0.00001 -0.00000 1.90928 A19 1.90901 0.00000 0.00001 0.00002 0.00003 1.90904 A20 1.91160 0.00000 -0.00001 0.00001 0.00000 1.91160 A21 1.91050 0.00000 0.00000 0.00001 0.00001 1.91050 A22 1.85285 -0.00000 -0.00000 -0.00001 -0.00001 1.85284 A23 1.96524 0.00000 0.00002 0.00001 0.00003 1.96526 A24 1.89372 0.00000 0.00001 0.00002 0.00003 1.89375 A25 1.89476 -0.00000 -0.00005 -0.00000 -0.00005 1.89471 A26 1.92373 -0.00000 0.00002 -0.00001 0.00000 1.92373 A27 1.92150 0.00000 0.00000 -0.00001 -0.00001 1.92149 A28 1.86165 0.00000 0.00000 -0.00001 -0.00001 1.86164 A29 1.90597 -0.00000 -0.00004 0.00010 0.00006 1.90603 A30 1.93423 -0.00000 0.00021 -0.00007 0.00014 1.93437 A31 1.92819 -0.00002 -0.00023 -0.00011 -0.00034 1.92785 A32 1.92438 0.00001 0.00021 0.00005 0.00026 1.92464 A33 1.89314 0.00001 -0.00015 0.00006 -0.00009 1.89305 A34 1.87744 -0.00000 -0.00001 -0.00002 -0.00003 1.87741 D1 2.13628 0.00600 0.00000 0.00000 0.00000 2.13628 D2 -1.01864 0.00371 0.00048 -0.00040 0.00008 -1.01856 D3 0.22097 -0.00120 0.00223 -0.00000 0.00223 0.22320 D4 2.34421 -0.00118 0.00261 0.00008 0.00268 2.34689 D5 -1.85980 -0.00119 0.00258 -0.00007 0.00251 -1.85728 D6 -2.90675 0.00119 0.00174 0.00041 0.00215 -2.90460 D7 -0.78351 0.00120 0.00211 0.00050 0.00260 -0.78091 D8 1.29567 0.00119 0.00209 0.00035 0.00243 1.29810 D9 -3.02028 0.00001 0.00136 -0.00053 0.00083 -3.01944 D10 1.15434 0.00000 0.00140 -0.00054 0.00086 1.15520 D11 -0.92066 0.00000 0.00138 -0.00055 0.00083 -0.91983 D12 3.13608 0.00000 0.00015 -0.00012 0.00003 3.13610 D13 1.00184 0.00000 0.00011 -0.00013 -0.00002 1.00182 D14 -1.01496 0.00000 0.00012 -0.00013 -0.00000 -1.01496 D15 -1.03702 -0.00000 0.00004 -0.00011 -0.00007 -1.03709 D16 3.11193 -0.00000 0.00001 -0.00012 -0.00012 3.11181 D17 1.09513 -0.00000 0.00002 -0.00012 -0.00010 1.09503 D18 1.05268 -0.00000 0.00006 -0.00013 -0.00007 1.05261 D19 -1.08155 -0.00000 0.00002 -0.00014 -0.00012 -1.08167 D20 -3.09835 -0.00000 0.00004 -0.00014 -0.00010 -3.09845 D21 3.14101 0.00000 0.00002 -0.00000 0.00002 3.14103 D22 -1.01110 -0.00000 0.00001 -0.00001 0.00001 -1.01109 D23 1.01153 0.00000 0.00002 -0.00001 0.00001 1.01154 D24 -1.04598 -0.00000 0.00002 -0.00000 0.00002 -1.04596 D25 1.08510 -0.00000 0.00001 -0.00001 0.00000 1.08511 D26 3.10773 -0.00000 0.00002 -0.00002 0.00000 3.10774 D27 1.04499 0.00000 0.00003 -0.00000 0.00003 1.04502 D28 -3.10711 0.00000 0.00002 -0.00001 0.00001 -3.10710 D29 -1.08448 0.00000 0.00002 -0.00001 0.00001 -1.08447 D30 -3.14092 -0.00000 -0.00002 -0.00006 -0.00008 -3.14100 D31 -1.02370 0.00000 0.00002 -0.00003 -0.00001 -1.02371 D32 1.02529 0.00000 0.00003 -0.00005 -0.00002 1.02527 D33 1.01249 -0.00000 -0.00002 -0.00004 -0.00006 1.01243 D34 3.12971 0.00000 0.00002 -0.00001 0.00001 3.12972 D35 -1.10449 0.00000 0.00003 -0.00003 -0.00000 -1.10449 D36 -1.01229 -0.00000 -0.00001 -0.00004 -0.00005 -1.01233 D37 1.10494 0.00000 0.00002 -0.00001 0.00002 1.10496 D38 -3.12926 0.00000 0.00004 -0.00003 0.00000 -3.12926 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004151 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-4.664889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.465178 -1.883255 1.164259 2 6 0 0.038938 -0.869928 1.576826 3 8 0 1.292493 -0.896672 2.135438 4 6 0 2.316363 -0.065540 1.561212 5 6 0 6.135627 0.067457 2.389613 6 6 0 4.809365 0.413264 1.704821 7 6 0 3.632331 -0.410305 2.243567 8 6 0 -0.635563 0.487449 1.542821 9 1 0 -1.693363 0.356840 1.310548 10 1 0 -0.518540 1.004403 2.500636 11 1 0 -0.185430 1.119801 0.768256 12 1 0 2.076382 0.998098 1.704842 13 1 0 2.376645 -0.260018 0.481578 14 1 0 3.825143 -1.481673 2.106996 15 1 0 3.519739 -0.245800 3.323165 16 1 0 4.599083 1.484244 1.836181 17 1 0 4.904781 0.250811 0.621926 18 1 0 6.958908 0.667936 1.987176 19 1 0 6.083624 0.252105 3.469341 20 1 0 6.391035 -0.989217 2.246130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204648 0.000000 3 O 2.237397 1.372648 0.000000 4 C 3.346435 2.415356 1.438340 0.000000 5 C 6.991237 6.221650 4.944703 3.910334 0.000000 6 C 5.778149 4.941653 3.777532 2.542623 1.532154 7 C 4.485985 3.683513 2.392296 1.521921 2.552661 8 C 2.406777 1.516107 2.446300 3.003332 6.836846 9 H 2.558879 2.139329 3.341717 4.039695 7.908300 10 H 3.182344 2.162711 2.650905 3.172376 6.720724 11 H 3.041943 2.159432 2.849492 2.879719 6.609991 12 H 3.879942 2.767144 2.095244 1.099794 4.220483 13 H 3.343188 2.652627 2.077490 1.098665 4.228213 14 H 4.410995 3.871777 2.599490 2.140030 2.796071 15 H 4.818889 3.944009 2.606712 2.141281 2.795089 16 H 6.118682 5.138512 4.085566 2.772769 2.162068 17 H 5.803863 5.083731 4.081183 2.771686 2.161785 18 H 7.893214 7.100662 5.880326 4.719392 1.095592 19 H 7.263607 6.432636 5.104304 4.234869 1.096637 20 H 6.998386 6.388375 5.100583 4.233821 1.096531 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.447842 4.417230 0.000000 9 H 6.514913 5.460956 1.090848 0.000000 10 H 5.419348 4.392859 1.094689 1.793280 0.000000 11 H 5.130723 4.369561 1.096558 1.774838 1.767886 12 H 2.794857 2.166749 2.764355 3.844171 2.714213 13 H 2.804952 2.168857 3.279991 4.199127 3.749327 14 H 2.172837 1.097113 4.908526 5.870977 5.020270 15 H 2.171759 1.097848 4.579717 5.620518 4.306653 16 H 1.099305 2.165616 5.336776 6.414219 5.182838 17 H 1.099162 2.164700 5.621339 6.634828 5.788770 18 H 2.182915 3.506345 7.609600 8.684261 7.502605 19 H 2.182485 2.819601 6.993879 8.071734 6.715126 20 H 2.182121 2.818793 7.214448 8.248919 7.195938 11 12 13 14 15 11 H 0.000000 12 H 2.451081 0.000000 13 H 2.924091 1.780277 0.000000 14 H 4.964331 3.060908 2.496512 0.000000 15 H 4.703265 2.499906 3.062920 1.760601 0.000000 16 H 4.915775 2.572471 3.133150 3.077172 2.523719 17 H 5.165927 3.119453 2.583044 2.524392 3.075980 18 H 7.261647 4.901814 4.911727 3.802059 3.801009 19 H 6.881119 4.441616 4.788601 3.156376 2.615872 20 H 7.062716 4.781072 4.445301 2.616423 3.155474 16 17 18 19 20 16 H 0.000000 17 H 1.757619 0.000000 18 H 2.501586 2.501467 0.000000 19 H 2.527695 3.081793 1.770833 0.000000 20 H 3.081747 2.526789 1.770789 1.769641 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4236015 0.7053278 0.6651093 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6897433991 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000100 -0.000276 -0.000011 Rot= 1.000000 0.000030 0.000012 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315839344 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001997255 -0.000814242 0.004447244 2 6 0.002360159 0.002685531 -0.005166210 3 8 0.000688781 -0.004896929 -0.001783354 4 6 -0.001051291 0.003023910 0.002502076 5 6 0.000001391 -0.000000262 0.000000352 6 6 -0.000001262 0.000000025 -0.000000368 7 6 -0.000000751 0.000000198 0.000001254 8 6 -0.000000611 0.000000961 -0.000002139 9 1 0.000000650 0.000000194 0.000000728 10 1 -0.000000669 0.000000509 0.000000293 11 1 0.000000947 -0.000000170 -0.000000617 12 1 0.000000640 0.000000757 -0.000000152 13 1 -0.000001169 -0.000000568 0.000000467 14 1 -0.000000435 0.000000304 0.000000205 15 1 0.000000664 -0.000000150 0.000000545 16 1 0.000000538 0.000000035 -0.000000221 17 1 0.000000544 -0.000000297 0.000000312 18 1 -0.000000114 -0.000000069 -0.000000260 19 1 -0.000000384 0.000000151 -0.000000360 20 1 -0.000000372 0.000000112 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166210 RMS 0.001341929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005998462 RMS 0.000800123 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.60D-08 DEPred=-4.66D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 6.19D-03 DXMaxT set to 7.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00058 0.00222 0.00239 0.00257 0.00312 Eigenvalues --- 0.03551 0.03813 0.04018 0.04160 0.04625 Eigenvalues --- 0.05177 0.05422 0.05468 0.06014 0.06444 Eigenvalues --- 0.06578 0.07977 0.08334 0.10743 0.11215 Eigenvalues --- 0.12823 0.13686 0.13781 0.14534 0.14870 Eigenvalues --- 0.15137 0.16026 0.16606 0.17671 0.17932 Eigenvalues --- 0.20919 0.21640 0.24108 0.26538 0.29114 Eigenvalues --- 0.29467 0.31527 0.33299 0.34005 0.34298 Eigenvalues --- 0.34544 0.34697 0.34791 0.34805 0.34846 Eigenvalues --- 0.34960 0.35016 0.35063 0.35553 0.36128 Eigenvalues --- 0.36971 0.43480 0.899521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.84263570D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88194 0.09785 0.02021 Iteration 1 RMS(Cart)= 0.00005678 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27645 -0.00000 -0.00000 -0.00000 -0.00000 2.27645 R2 2.59393 -0.00000 -0.00001 0.00000 -0.00000 2.59392 R3 2.86503 0.00000 0.00000 0.00000 0.00000 2.86503 R4 2.71807 -0.00000 0.00000 -0.00000 0.00000 2.71807 R5 2.87601 0.00000 0.00000 0.00000 0.00000 2.87601 R6 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 R7 2.07618 -0.00000 -0.00000 -0.00000 -0.00000 2.07617 R8 2.89535 0.00000 -0.00000 0.00000 0.00000 2.89535 R9 2.07037 0.00000 0.00000 -0.00000 0.00000 2.07037 R10 2.07234 -0.00000 -0.00000 -0.00000 -0.00000 2.07234 R11 2.07214 -0.00000 -0.00000 -0.00000 -0.00000 2.07214 R12 2.89931 0.00000 0.00000 0.00000 0.00000 2.89931 R13 2.07739 0.00000 -0.00000 0.00000 -0.00000 2.07739 R14 2.07711 -0.00000 -0.00000 -0.00000 -0.00000 2.07711 R15 2.07324 -0.00000 -0.00000 0.00000 -0.00000 2.07324 R16 2.07463 0.00000 -0.00000 0.00000 0.00000 2.07463 R17 2.06140 -0.00000 0.00000 -0.00000 -0.00000 2.06140 R18 2.06866 0.00000 -0.00000 0.00000 0.00000 2.06866 R19 2.07219 0.00000 0.00000 -0.00000 0.00000 2.07220 A1 2.10036 0.00002 -0.00001 0.00001 -0.00000 2.10035 A2 2.16428 -0.00004 -0.00000 0.00000 0.00000 2.16428 A3 2.01846 -0.00001 0.00001 -0.00001 0.00000 2.01847 A4 2.06730 -0.00000 -0.00000 -0.00001 -0.00001 2.06729 A5 1.88138 0.00000 -0.00000 0.00001 0.00000 1.88138 A6 1.92984 0.00000 0.00000 0.00000 0.00001 1.92984 A7 1.90613 -0.00000 -0.00000 -0.00001 -0.00001 1.90612 A8 1.92752 -0.00000 0.00000 -0.00001 -0.00001 1.92752 A9 1.93162 0.00000 0.00000 0.00000 0.00001 1.93162 A10 1.88757 -0.00000 -0.00000 0.00000 0.00000 1.88757 A11 1.94184 -0.00000 -0.00000 -0.00000 -0.00000 1.94184 A12 1.94014 -0.00000 0.00000 -0.00000 -0.00000 1.94014 A13 1.93975 -0.00000 -0.00000 -0.00000 -0.00000 1.93974 A14 1.88074 0.00000 0.00000 0.00000 0.00000 1.88075 A15 1.88081 0.00000 0.00000 0.00000 0.00000 1.88081 A16 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A17 1.96707 0.00000 0.00000 0.00000 0.00000 1.96707 A18 1.90928 -0.00000 0.00000 -0.00000 -0.00000 1.90928 A19 1.90904 -0.00000 -0.00000 -0.00000 -0.00001 1.90904 A20 1.91160 0.00000 -0.00000 0.00000 0.00000 1.91161 A21 1.91050 0.00000 -0.00000 0.00000 0.00000 1.91051 A22 1.85284 0.00000 0.00000 -0.00000 0.00000 1.85284 A23 1.96526 -0.00000 -0.00000 -0.00000 -0.00000 1.96526 A24 1.89375 -0.00000 -0.00000 -0.00000 -0.00000 1.89375 A25 1.89471 0.00000 0.00000 0.00001 0.00001 1.89471 A26 1.92373 0.00000 0.00000 -0.00000 0.00000 1.92373 A27 1.92149 -0.00000 0.00000 -0.00000 0.00000 1.92149 A28 1.86164 -0.00000 0.00000 -0.00000 -0.00000 1.86164 A29 1.90603 0.00000 -0.00001 0.00001 -0.00000 1.90603 A30 1.93437 0.00000 0.00001 -0.00000 0.00000 1.93437 A31 1.92785 -0.00000 0.00001 -0.00002 -0.00000 1.92784 A32 1.92464 -0.00000 -0.00001 0.00000 -0.00001 1.92464 A33 1.89305 0.00000 -0.00001 0.00001 0.00001 1.89305 A34 1.87741 0.00000 0.00000 -0.00000 0.00000 1.87741 D1 2.13628 0.00600 -0.00000 0.00000 0.00000 2.13628 D2 -1.01856 0.00372 0.00004 -0.00000 0.00004 -1.01852 D3 0.22320 -0.00119 -0.00001 -0.00000 -0.00002 0.22319 D4 2.34689 -0.00119 -0.00003 0.00000 -0.00002 2.34687 D5 -1.85728 -0.00119 -0.00001 -0.00002 -0.00002 -1.85731 D6 -2.90460 0.00119 -0.00006 0.00001 -0.00006 -2.90465 D7 -0.78091 0.00119 -0.00007 0.00001 -0.00006 -0.78097 D8 1.29810 0.00119 -0.00005 -0.00001 -0.00006 1.29804 D9 -3.01944 -0.00000 0.00005 0.00000 0.00006 -3.01938 D10 1.15520 0.00000 0.00005 0.00001 0.00006 1.15526 D11 -0.91983 0.00000 0.00006 0.00001 0.00006 -0.91977 D12 3.13610 -0.00000 0.00001 -0.00000 0.00001 3.13611 D13 1.00182 -0.00000 0.00001 0.00000 0.00002 1.00183 D14 -1.01496 -0.00000 0.00001 0.00000 0.00002 -1.01495 D15 -1.03709 0.00000 0.00001 0.00000 0.00002 -1.03707 D16 3.11181 0.00000 0.00001 0.00001 0.00002 3.11183 D17 1.09503 0.00000 0.00001 0.00001 0.00002 1.09505 D18 1.05261 0.00000 0.00001 0.00000 0.00002 1.05263 D19 -1.08167 0.00000 0.00002 0.00001 0.00002 -1.08165 D20 -3.09845 0.00000 0.00002 0.00001 0.00002 -3.09843 D21 3.14103 -0.00000 -0.00000 -0.00001 -0.00001 3.14102 D22 -1.01109 0.00000 0.00000 -0.00000 -0.00000 -1.01109 D23 1.01154 -0.00000 0.00000 -0.00001 -0.00001 1.01154 D24 -1.04596 -0.00000 0.00000 -0.00001 -0.00000 -1.04596 D25 1.08511 0.00000 0.00000 -0.00000 -0.00000 1.08511 D26 3.10774 -0.00000 0.00000 -0.00001 -0.00001 3.10773 D27 1.04502 -0.00000 -0.00000 -0.00001 -0.00001 1.04501 D28 -3.10710 0.00000 0.00000 -0.00000 -0.00000 -3.10710 D29 -1.08447 -0.00000 0.00000 -0.00001 -0.00001 -1.08448 D30 -3.14100 0.00000 0.00001 0.00000 0.00001 -3.14099 D31 -1.02371 -0.00000 0.00000 -0.00000 0.00000 -1.02371 D32 1.02527 -0.00000 0.00001 -0.00001 -0.00000 1.02526 D33 1.01243 0.00000 0.00000 0.00000 0.00001 1.01244 D34 3.12972 0.00000 0.00000 -0.00000 0.00000 3.12972 D35 -1.10449 -0.00000 0.00000 -0.00000 -0.00000 -1.10449 D36 -1.01233 0.00000 0.00000 -0.00000 0.00000 -1.01233 D37 1.10496 -0.00000 0.00000 -0.00000 -0.00000 1.10495 D38 -3.12926 -0.00000 0.00000 -0.00001 -0.00000 -3.12926 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.955569D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2046 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0998 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0987 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0947 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3416 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.0043 -DE/DX = 0.0 ! ! A3 A(3,2,8) 115.6493 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.4475 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7953 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5717 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2132 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4389 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6735 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1497 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2594 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.162 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1393 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7587 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7623 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5859 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7047 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3937 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.38 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5269 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4638 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1599 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6014 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5038 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5587 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2218 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0935 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6643 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.2075 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.831 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.4575 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2739 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.4635 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5678 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 122.4001 -DE/DX = 0.006 ! ! D2 D(8,2,3,4) -58.3589 -DE/DX = 0.0037 ! ! D3 D(1,2,8,9) 12.7886 -DE/DX = -0.0012 ! ! D4 D(1,2,8,10) 134.4671 -DE/DX = -0.0012 ! ! D5 D(1,2,8,11) -106.4144 -DE/DX = -0.0012 ! ! D6 D(3,2,8,9) -166.4213 -DE/DX = 0.0012 ! ! D7 D(3,2,8,10) -44.7428 -DE/DX = 0.0012 ! ! D8 D(3,2,8,11) 74.3757 -DE/DX = 0.0012 ! ! D9 D(2,3,4,7) -173.0013 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 66.1882 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.7023 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.6854 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.3999 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.153 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.4209 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.2936 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.7407 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.3103 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.9752 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5281 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9677 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9312 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.957 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.929 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1721 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0603 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8751 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0237 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1355 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9658 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.654 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7434 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0082 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3199 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2827 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0024 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3093 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470443 RMS(Int)= 0.00407442 Iteration 2 RMS(Cart)= 0.00015233 RMS(Int)= 0.00407249 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00407249 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407249 Iteration 1 RMS(Cart)= 0.00562383 RMS(Int)= 0.00155659 Iteration 2 RMS(Cart)= 0.00215002 RMS(Int)= 0.00173057 Iteration 3 RMS(Cart)= 0.00082166 RMS(Int)= 0.00187500 Iteration 4 RMS(Cart)= 0.00031397 RMS(Int)= 0.00193875 Iteration 5 RMS(Cart)= 0.00011997 RMS(Int)= 0.00196421 Iteration 6 RMS(Cart)= 0.00004584 RMS(Int)= 0.00197409 Iteration 7 RMS(Cart)= 0.00001752 RMS(Int)= 0.00197788 Iteration 8 RMS(Cart)= 0.00000669 RMS(Int)= 0.00197934 Iteration 9 RMS(Cart)= 0.00000256 RMS(Int)= 0.00197989 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.491965 -1.894689 1.214492 2 6 0 0.037114 -0.876736 1.582181 3 8 0 1.292921 -0.907995 2.135473 4 6 0 2.311755 -0.064464 1.570430 5 6 0 6.133797 0.068391 2.385952 6 6 0 4.803696 0.420460 1.711869 7 6 0 3.631541 -0.415485 2.242145 8 6 0 -0.620548 0.488102 1.524385 9 1 0 -1.683517 0.365541 1.312118 10 1 0 -0.481663 1.027415 2.466869 11 1 0 -0.174851 1.094849 0.727058 12 1 0 2.068817 0.995976 1.731737 13 1 0 2.368417 -0.241717 0.487630 14 1 0 3.827376 -1.483917 2.087940 15 1 0 3.522664 -0.268399 3.324643 16 1 0 4.590376 1.488528 1.860926 17 1 0 4.895382 0.275417 0.626175 18 1 0 6.953480 0.677925 1.989822 19 1 0 6.085442 0.235828 3.468661 20 1 0 6.392148 -0.985029 2.224828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204719 0.000000 3 O 2.237764 1.372647 0.000000 4 C 3.367085 2.415350 1.438347 0.000000 5 C 7.009046 6.221644 4.944709 3.910337 0.000000 6 C 5.800976 4.941643 3.777535 2.542622 1.532158 7 C 4.499713 3.683505 2.392298 1.521925 2.552666 8 C 2.406296 1.516128 2.446197 2.984267 6.821997 9 H 2.556944 2.139336 3.340507 4.026639 7.896317 10 H 3.179190 2.162775 2.646655 3.130333 6.685102 11 H 3.045568 2.159470 2.854710 2.870276 6.603376 12 H 3.896292 2.767171 2.095262 1.099805 4.220482 13 H 3.382665 2.652595 2.077499 1.098674 4.228224 14 H 4.425873 3.871762 2.599502 2.140040 2.796078 15 H 4.818174 3.944022 2.606715 2.141298 2.795100 16 H 6.139562 5.138518 4.085573 2.772776 2.162080 17 H 5.837721 5.083716 4.081197 2.771690 2.161792 18 H 7.915436 7.100652 5.880331 4.719391 1.095596 19 H 7.272047 6.432642 5.104310 4.234876 1.096646 20 H 7.017069 6.388362 5.100591 4.233826 1.096541 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.427905 4.405896 0.000000 9 H 6.499750 5.452045 1.090862 0.000000 10 H 5.373402 4.364735 1.094726 1.793315 0.000000 11 H 5.119627 4.366373 1.096594 1.774897 1.767944 12 H 2.794848 2.166759 2.744744 3.827994 2.654498 13 H 2.804964 2.168871 3.246754 4.179320 3.694732 14 H 2.172851 1.097122 4.898008 5.864498 5.001819 15 H 2.171775 1.097858 4.580331 5.617514 4.295294 16 H 1.099315 2.165631 5.316751 6.397189 5.128877 17 H 1.099171 2.164717 5.592630 6.615176 5.732912 18 H 2.182915 3.506350 7.590690 8.669175 7.458625 19 H 2.182494 2.819607 6.986713 8.063760 6.690073 20 H 2.182133 2.818799 7.199906 8.238534 7.166435 11 12 13 14 15 11 H 0.000000 12 H 2.460325 0.000000 13 H 2.883044 1.780294 0.000000 14 H 4.951752 3.060928 2.496520 0.000000 15 H 4.719906 2.499933 3.062947 1.760616 0.000000 16 H 4.914064 2.572461 3.133176 3.077196 2.523741 17 H 5.137013 3.119446 2.583056 2.524411 3.076007 18 H 7.251310 4.901806 4.911734 3.802067 3.801023 19 H 6.888075 4.441622 4.788619 3.156387 2.615878 20 H 7.049445 4.781078 4.445309 2.616425 3.155485 16 17 18 19 20 16 H 0.000000 17 H 1.757634 0.000000 18 H 2.501590 2.501463 0.000000 19 H 2.527705 3.081808 1.770849 0.000000 20 H 3.081768 2.526801 1.770802 1.769656 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4417086 0.7056224 0.6641289 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7144639293 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007918 -0.034192 0.007938 Rot= 0.999989 0.004758 -0.000437 0.000369 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316429769 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001016816 -0.000522396 0.003664544 2 6 0.000997140 0.002201164 -0.001751315 3 8 0.000482727 -0.005244655 -0.003363481 4 6 -0.000947883 0.003169201 0.002621294 5 6 0.000003862 -0.000001978 0.000001492 6 6 0.000003726 -0.000002274 0.000015654 7 6 -0.000007591 -0.000018349 -0.000015052 8 6 0.000475097 0.000408048 -0.001225148 9 1 0.000080753 -0.000107972 -0.000000506 10 1 -0.000011815 -0.000099004 0.000014698 11 1 -0.000189356 0.000232726 0.000015144 12 1 0.000040002 -0.000075102 -0.000019486 13 1 0.000080623 0.000067264 0.000037757 14 1 0.000015680 0.000001124 0.000021223 15 1 0.000000299 -0.000004802 -0.000007807 16 1 -0.000001736 -0.000007279 -0.000002314 17 1 0.000001116 0.000000950 -0.000001275 18 1 -0.000003560 -0.000002619 0.000002054 19 1 -0.000000525 -0.000000811 -0.000009684 20 1 -0.000001741 0.000006764 0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244655 RMS 0.001172902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005587706 RMS 0.000784684 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00058 0.00222 0.00239 0.00257 0.00312 Eigenvalues --- 0.03551 0.03812 0.04018 0.04160 0.04625 Eigenvalues --- 0.05177 0.05422 0.05468 0.06015 0.06444 Eigenvalues --- 0.06577 0.07977 0.08334 0.10742 0.11215 Eigenvalues --- 0.12823 0.13685 0.13780 0.14534 0.14870 Eigenvalues --- 0.15136 0.16026 0.16606 0.17672 0.17933 Eigenvalues --- 0.20919 0.21655 0.24107 0.26540 0.29115 Eigenvalues --- 0.29467 0.31529 0.33299 0.34007 0.34298 Eigenvalues --- 0.34544 0.34698 0.34791 0.34805 0.34846 Eigenvalues --- 0.34960 0.35016 0.35063 0.35553 0.36138 Eigenvalues --- 0.36972 0.43484 0.899521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.27064608D-05 EMin= 5.84290714D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01272824 RMS(Int)= 0.00013890 Iteration 2 RMS(Cart)= 0.00016017 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002277 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27659 -0.00023 0.00000 0.00028 0.00028 2.27687 R2 2.59393 -0.00055 0.00000 -0.00264 -0.00264 2.59128 R3 2.86507 0.00028 0.00000 0.00077 0.00077 2.86583 R4 2.71808 0.00022 0.00000 0.00008 0.00008 2.71816 R5 2.87602 0.00002 0.00000 0.00004 0.00004 2.87606 R6 2.07833 -0.00008 0.00000 -0.00031 -0.00031 2.07802 R7 2.07619 -0.00004 0.00000 -0.00009 -0.00009 2.07610 R8 2.89536 -0.00000 0.00000 -0.00004 -0.00004 2.89532 R9 2.07038 -0.00000 0.00000 -0.00001 -0.00001 2.07036 R10 2.07236 -0.00001 0.00000 -0.00003 -0.00003 2.07233 R11 2.07216 -0.00001 0.00000 -0.00002 -0.00002 2.07214 R12 2.89932 -0.00001 0.00000 0.00001 0.00001 2.89934 R13 2.07740 -0.00001 0.00000 -0.00002 -0.00002 2.07738 R14 2.07713 0.00000 0.00000 0.00001 0.00001 2.07714 R15 2.07326 -0.00000 0.00000 -0.00003 -0.00003 2.07323 R16 2.07465 -0.00001 0.00000 -0.00006 -0.00006 2.07459 R17 2.06143 -0.00007 0.00000 0.00001 0.00001 2.06144 R18 2.06873 -0.00004 0.00000 -0.00015 -0.00015 2.06858 R19 2.07226 0.00004 0.00000 0.00003 0.00003 2.07229 A1 2.10084 -0.00091 0.00000 -0.00284 -0.00297 2.09787 A2 2.16339 0.00017 0.00000 -0.00054 -0.00067 2.16272 A3 2.01830 0.00069 0.00000 0.00437 0.00425 2.02255 A4 2.06728 0.00065 0.00000 0.00354 0.00354 2.07082 A5 1.88138 -0.00010 0.00000 -0.00059 -0.00059 1.88078 A6 1.92985 0.00003 0.00000 0.00027 0.00027 1.93012 A7 1.90613 0.00011 0.00000 0.00021 0.00021 1.90634 A8 1.92752 0.00001 0.00000 0.00018 0.00018 1.92770 A9 1.93162 -0.00004 0.00000 0.00009 0.00009 1.93171 A10 1.88757 -0.00001 0.00000 -0.00014 -0.00014 1.88742 A11 1.94183 0.00000 0.00000 0.00000 0.00000 1.94184 A12 1.94014 -0.00000 0.00000 0.00002 0.00002 1.94016 A13 1.93975 0.00000 0.00000 0.00000 0.00000 1.93975 A14 1.88075 0.00000 0.00000 -0.00001 -0.00001 1.88074 A15 1.88081 -0.00000 0.00000 -0.00000 -0.00000 1.88081 A16 1.87773 0.00000 0.00000 -0.00001 -0.00001 1.87772 A17 1.96706 0.00001 0.00000 0.00002 0.00002 1.96708 A18 1.90928 0.00000 0.00000 0.00005 0.00005 1.90934 A19 1.90904 -0.00000 0.00000 0.00000 0.00000 1.90904 A20 1.91161 -0.00000 0.00000 -0.00005 -0.00005 1.91156 A21 1.91051 -0.00000 0.00000 -0.00002 -0.00002 1.91049 A22 1.85284 0.00000 0.00000 -0.00001 -0.00001 1.85283 A23 1.96525 0.00000 0.00000 -0.00006 -0.00006 1.96519 A24 1.89375 0.00002 0.00000 0.00020 0.00020 1.89394 A25 1.89471 -0.00001 0.00000 -0.00006 -0.00006 1.89465 A26 1.92373 -0.00001 0.00000 -0.00000 -0.00000 1.92373 A27 1.92150 0.00000 0.00000 0.00001 0.00001 1.92151 A28 1.86164 -0.00001 0.00000 -0.00008 -0.00008 1.86156 A29 1.90600 -0.00025 0.00000 -0.00278 -0.00278 1.90322 A30 1.93439 -0.00016 0.00000 0.00364 0.00364 1.93803 A31 1.92784 0.00052 0.00000 -0.00021 -0.00021 1.92763 A32 1.92463 0.00008 0.00000 -0.00054 -0.00054 1.92410 A33 1.89307 -0.00010 0.00000 -0.00139 -0.00140 1.89168 A34 1.87741 -0.00008 0.00000 0.00124 0.00124 1.87865 D1 2.19911 0.00559 0.00000 0.00000 0.00000 2.19912 D2 -0.97964 0.00447 0.00000 0.02821 0.02819 -0.95145 D3 0.21074 -0.00053 0.00000 0.03685 0.03686 0.24760 D4 2.33441 -0.00071 0.00000 0.03668 0.03669 2.37110 D5 -1.86976 -0.00057 0.00000 0.04042 0.04043 -1.82933 D6 -2.89220 0.00065 0.00000 0.00756 0.00755 -2.88465 D7 -0.76853 0.00048 0.00000 0.00739 0.00738 -0.76115 D8 1.31049 0.00062 0.00000 0.01112 0.01112 1.32161 D9 -3.01938 -0.00000 0.00000 -0.00375 -0.00375 -3.02313 D10 1.15526 0.00003 0.00000 -0.00376 -0.00376 1.15151 D11 -0.91977 -0.00004 0.00000 -0.00388 -0.00388 -0.92365 D12 3.13611 0.00002 0.00000 -0.00098 -0.00098 3.13513 D13 1.00184 0.00002 0.00000 -0.00108 -0.00108 1.00076 D14 -1.01495 0.00002 0.00000 -0.00106 -0.00106 -1.01600 D15 -1.03708 0.00001 0.00000 -0.00092 -0.00092 -1.03799 D16 3.11183 0.00000 0.00000 -0.00101 -0.00101 3.11082 D17 1.09505 0.00000 0.00000 -0.00099 -0.00099 1.09406 D18 1.05263 -0.00003 0.00000 -0.00093 -0.00093 1.05171 D19 -1.08165 -0.00003 0.00000 -0.00102 -0.00102 -1.08267 D20 -3.09843 -0.00003 0.00000 -0.00100 -0.00100 -3.09943 D21 3.14102 0.00000 0.00000 -0.00004 -0.00004 3.14098 D22 -1.01109 0.00000 0.00000 -0.00005 -0.00005 -1.01114 D23 1.01154 -0.00000 0.00000 -0.00003 -0.00003 1.01150 D24 -1.04596 0.00000 0.00000 -0.00004 -0.00004 -1.04601 D25 1.08510 -0.00000 0.00000 -0.00005 -0.00005 1.08505 D26 3.10773 -0.00000 0.00000 -0.00003 -0.00003 3.10770 D27 1.04501 0.00000 0.00000 -0.00004 -0.00004 1.04497 D28 -3.10710 -0.00000 0.00000 -0.00005 -0.00005 -3.10715 D29 -1.08447 -0.00000 0.00000 -0.00003 -0.00003 -1.08451 D30 -3.14099 -0.00001 0.00000 -0.00020 -0.00020 -3.14119 D31 -1.02371 0.00001 0.00000 0.00001 0.00001 -1.02370 D32 1.02527 -0.00000 0.00000 -0.00009 -0.00009 1.02518 D33 1.01244 -0.00001 0.00000 -0.00025 -0.00025 1.01219 D34 3.12972 0.00001 0.00000 -0.00004 -0.00004 3.12968 D35 -1.10449 -0.00000 0.00000 -0.00014 -0.00014 -1.10462 D36 -1.01233 -0.00001 0.00000 -0.00020 -0.00020 -1.01253 D37 1.10495 0.00001 0.00000 0.00001 0.00001 1.10496 D38 -3.12926 -0.00000 0.00000 -0.00008 -0.00008 -3.12935 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.052969 0.001800 NO RMS Displacement 0.012716 0.001200 NO Predicted change in Energy=-4.146904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.491560 -1.896317 1.221324 2 6 0 0.035017 -0.878817 1.594303 3 8 0 1.293690 -0.912512 2.137378 4 6 0 2.309694 -0.062657 1.576632 5 6 0 6.133584 0.067380 2.383826 6 6 0 4.801573 0.423177 1.715547 7 6 0 3.631414 -0.417688 2.242462 8 6 0 -0.616459 0.488496 1.517436 9 1 0 -1.682637 0.364401 1.322876 10 1 0 -0.463482 1.049427 2.444908 11 1 0 -0.181450 1.074608 0.699028 12 1 0 2.065757 0.995940 1.747157 13 1 0 2.364039 -0.230801 0.492310 14 1 0 3.827815 -1.484769 2.079955 15 1 0 3.525049 -0.278730 3.326253 16 1 0 4.587611 1.489909 1.872929 17 1 0 4.890774 0.286183 0.628596 18 1 0 6.951776 0.680514 1.990193 19 1 0 6.087720 0.226852 3.467830 20 1 0 6.392458 -0.984595 2.214390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204866 0.000000 3 O 2.234758 1.371249 0.000000 4 C 3.366835 2.416731 1.438387 0.000000 5 C 7.007143 6.221829 4.944239 3.910321 0.000000 6 C 5.800134 4.942666 3.777201 2.542595 1.532137 7 C 4.497552 3.683316 2.391829 1.521946 2.552671 8 C 2.406369 1.516533 2.448637 2.978195 6.818435 9 H 2.557308 2.137662 3.339528 4.023118 7.893488 10 H 3.189883 2.165677 2.651685 3.111453 6.670040 11 H 3.032385 2.159687 2.862436 2.875649 6.613071 12 H 3.896346 2.768028 2.095364 1.099641 4.220757 13 H 3.385239 2.656813 2.077649 1.098626 4.228028 14 H 4.423077 3.871479 2.598569 2.140193 2.796083 15 H 4.814609 3.942091 2.606543 2.141250 2.795070 16 H 6.139143 5.139514 4.085520 2.772572 2.162091 17 H 5.838163 5.086078 4.080724 2.771720 2.161778 18 H 7.914193 7.101394 5.879909 4.719349 1.095590 19 H 7.269220 6.431782 5.104016 4.234847 1.096631 20 H 7.014778 6.388486 5.099859 4.233871 1.096529 6 7 8 9 10 6 C 0.000000 7 C 1.534264 0.000000 8 C 5.422046 4.403550 0.000000 9 H 6.496355 5.449444 1.090866 0.000000 10 H 5.352098 4.354490 1.094646 1.792919 0.000000 11 H 5.127201 4.375736 1.096610 1.774019 1.768693 12 H 2.795308 2.166784 2.739444 3.824828 2.624265 13 H 2.804562 2.168917 3.232900 4.173690 3.666946 14 H 2.172846 1.097107 4.895076 5.861542 4.997056 15 H 2.171765 1.097828 4.583944 5.616683 4.295247 16 H 1.099302 2.165593 5.311454 6.394164 5.102423 17 H 1.099176 2.164714 5.582167 6.610437 5.705224 18 H 2.182894 3.506350 7.585417 8.665929 7.438340 19 H 2.182479 2.819645 6.987025 8.062146 6.681410 20 H 2.182106 2.818783 7.195878 8.235396 7.155019 11 12 13 14 15 11 H 0.000000 12 H 2.480867 0.000000 13 H 2.868159 1.780029 0.000000 14 H 4.952936 3.060967 2.497137 0.000000 15 H 4.740461 2.499573 3.062920 1.760527 0.000000 16 H 4.928941 2.572852 3.132287 3.077151 2.523742 17 H 5.133618 3.120201 2.582680 2.524401 3.075986 18 H 7.259843 4.902218 4.911362 3.802057 3.801008 19 H 6.905610 4.441666 4.788420 3.156425 2.615902 20 H 7.053574 4.781336 4.445439 2.616418 3.155396 16 17 18 19 20 16 H 0.000000 17 H 1.757621 0.000000 18 H 2.501629 2.501434 0.000000 19 H 2.527716 3.081793 1.770822 0.000000 20 H 3.081759 2.526792 1.770788 1.769628 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4370155 0.7062643 0.6643504 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7736187764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000856 -0.006742 0.003651 Rot= 1.000000 0.000789 -0.000105 -0.000005 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.316471110 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002126444 -0.000651345 0.004754211 2 6 0.002483217 0.002527573 -0.005437221 3 8 0.000751737 -0.005006320 -0.002065483 4 6 -0.001110850 0.003153343 0.002766361 5 6 0.000007788 -0.000001634 0.000001752 6 6 -0.000013356 -0.000006983 -0.000000957 7 6 0.000007493 0.000010857 -0.000005504 8 6 -0.000043182 -0.000023584 -0.000040874 9 1 0.000002719 0.000007270 0.000007139 10 1 -0.000001602 -0.000004449 0.000004761 11 1 0.000024010 -0.000005328 0.000010554 12 1 0.000003169 -0.000002209 -0.000003865 13 1 0.000008589 0.000000947 0.000003817 14 1 0.000002845 -0.000002601 0.000002994 15 1 0.000001117 -0.000001420 0.000003494 16 1 0.000003865 0.000003034 -0.000000241 17 1 0.000003966 0.000002152 -0.000000241 18 1 -0.000001766 -0.000000451 -0.000000699 19 1 -0.000002974 0.000001190 -0.000000251 20 1 -0.000000339 -0.000000041 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437221 RMS 0.001404739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006377195 RMS 0.000850777 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.13D-05 DEPred=-4.15D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.1852D+00 2.2238D-01 Trust test= 9.97D-01 RLast= 7.41D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00223 0.00239 0.00258 0.00313 Eigenvalues --- 0.03551 0.03726 0.04018 0.04160 0.04625 Eigenvalues --- 0.05176 0.05422 0.05468 0.06013 0.06446 Eigenvalues --- 0.06572 0.07977 0.08334 0.10742 0.11216 Eigenvalues --- 0.12823 0.13684 0.13780 0.14533 0.14877 Eigenvalues --- 0.15141 0.16027 0.16606 0.17668 0.17942 Eigenvalues --- 0.20920 0.21632 0.24109 0.26533 0.29112 Eigenvalues --- 0.29465 0.31527 0.33292 0.34008 0.34312 Eigenvalues --- 0.34543 0.34697 0.34791 0.34806 0.34846 Eigenvalues --- 0.34961 0.35016 0.35063 0.35553 0.36132 Eigenvalues --- 0.36967 0.43475 0.899601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.80632983D-07 EMin= 5.98257629D-04 Quartic linear search produced a step of -0.00158. Iteration 1 RMS(Cart)= 0.00229527 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27687 0.00001 -0.00000 0.00001 0.00001 2.27688 R2 2.59128 0.00001 0.00000 -0.00001 -0.00000 2.59128 R3 2.86583 -0.00002 -0.00000 -0.00006 -0.00006 2.86577 R4 2.71816 0.00002 -0.00000 0.00001 0.00001 2.71817 R5 2.87606 0.00001 -0.00000 0.00002 0.00002 2.87608 R6 2.07802 -0.00000 0.00000 -0.00003 -0.00003 2.07799 R7 2.07610 -0.00000 0.00000 -0.00000 -0.00000 2.07610 R8 2.89532 0.00000 0.00000 0.00000 0.00000 2.89532 R9 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 R10 2.07233 -0.00000 0.00000 0.00000 0.00000 2.07233 R11 2.07214 -0.00000 0.00000 0.00000 0.00000 2.07214 R12 2.89934 -0.00000 -0.00000 -0.00001 -0.00001 2.89933 R13 2.07738 0.00000 0.00000 0.00001 0.00001 2.07739 R14 2.07714 0.00000 -0.00000 0.00000 0.00000 2.07714 R15 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 R16 2.07459 0.00000 0.00000 0.00001 0.00001 2.07460 R17 2.06144 -0.00000 -0.00000 -0.00005 -0.00005 2.06139 R18 2.06858 0.00000 0.00000 0.00008 0.00008 2.06866 R19 2.07229 -0.00000 -0.00000 -0.00006 -0.00006 2.07223 A1 2.09787 0.00008 0.00000 0.00015 0.00015 2.09803 A2 2.16272 -0.00009 0.00000 -0.00014 -0.00014 2.16258 A3 2.02255 -0.00001 -0.00001 -0.00001 -0.00001 2.02254 A4 2.07082 0.00002 -0.00001 0.00046 0.00046 2.07128 A5 1.88078 0.00001 0.00000 0.00000 0.00000 1.88078 A6 1.93012 -0.00000 -0.00000 0.00004 0.00004 1.93016 A7 1.90634 0.00000 -0.00000 0.00007 0.00007 1.90640 A8 1.92770 -0.00000 -0.00000 -0.00005 -0.00005 1.92765 A9 1.93171 -0.00001 -0.00000 -0.00007 -0.00007 1.93164 A10 1.88742 0.00000 0.00000 0.00000 0.00000 1.88743 A11 1.94184 -0.00000 -0.00000 -0.00001 -0.00001 1.94183 A12 1.94016 -0.00000 -0.00000 -0.00003 -0.00003 1.94014 A13 1.93975 0.00000 -0.00000 0.00001 0.00001 1.93976 A14 1.88074 0.00000 0.00000 0.00001 0.00001 1.88075 A15 1.88081 0.00000 0.00000 0.00000 0.00000 1.88082 A16 1.87772 0.00000 0.00000 0.00001 0.00001 1.87773 A17 1.96708 -0.00000 -0.00000 -0.00003 -0.00003 1.96706 A18 1.90934 -0.00000 -0.00000 -0.00003 -0.00003 1.90931 A19 1.90904 -0.00000 -0.00000 -0.00000 -0.00000 1.90903 A20 1.91156 0.00000 0.00000 0.00003 0.00003 1.91159 A21 1.91049 0.00000 0.00000 0.00004 0.00004 1.91053 A22 1.85283 -0.00000 0.00000 -0.00001 -0.00001 1.85282 A23 1.96519 0.00000 0.00000 0.00001 0.00001 1.96520 A24 1.89394 0.00000 -0.00000 0.00002 0.00002 1.89396 A25 1.89465 0.00000 0.00000 0.00001 0.00001 1.89466 A26 1.92373 -0.00000 0.00000 -0.00002 -0.00002 1.92372 A27 1.92151 -0.00000 -0.00000 0.00000 0.00000 1.92151 A28 1.86156 -0.00000 0.00000 -0.00003 -0.00003 1.86153 A29 1.90322 0.00002 0.00000 0.00019 0.00019 1.90341 A30 1.93803 -0.00001 -0.00001 -0.00055 -0.00056 1.93747 A31 1.92763 -0.00002 0.00000 0.00030 0.00030 1.92793 A32 1.92410 -0.00000 0.00000 -0.00016 -0.00016 1.92394 A33 1.89168 0.00001 0.00000 0.00052 0.00053 1.89220 A34 1.87865 0.00000 -0.00000 -0.00028 -0.00028 1.87836 D1 2.19912 0.00638 -0.00000 0.00000 -0.00000 2.19912 D2 -0.95145 0.00396 -0.00004 -0.00015 -0.00019 -0.95164 D3 0.24760 -0.00126 -0.00006 -0.00638 -0.00644 0.24116 D4 2.37110 -0.00126 -0.00006 -0.00681 -0.00687 2.36423 D5 -1.82933 -0.00127 -0.00006 -0.00732 -0.00738 -1.83672 D6 -2.88465 0.00126 -0.00001 -0.00623 -0.00624 -2.89089 D7 -0.76115 0.00126 -0.00001 -0.00666 -0.00667 -0.76782 D8 1.32161 0.00124 -0.00002 -0.00717 -0.00719 1.31442 D9 -3.02313 -0.00001 0.00001 0.00024 0.00025 -3.02289 D10 1.15151 -0.00000 0.00001 0.00027 0.00028 1.15178 D11 -0.92365 -0.00001 0.00001 0.00020 0.00020 -0.92344 D12 3.13513 -0.00000 0.00000 -0.00007 -0.00007 3.13506 D13 1.00076 0.00000 0.00000 -0.00007 -0.00007 1.00069 D14 -1.01600 0.00000 0.00000 -0.00006 -0.00005 -1.01606 D15 -1.03799 0.00000 0.00000 -0.00004 -0.00004 -1.03804 D16 3.11082 0.00000 0.00000 -0.00004 -0.00004 3.11078 D17 1.09406 0.00000 0.00000 -0.00003 -0.00003 1.09403 D18 1.05171 -0.00000 0.00000 -0.00011 -0.00011 1.05159 D19 -1.08267 -0.00000 0.00000 -0.00011 -0.00011 -1.08278 D20 -3.09943 -0.00000 0.00000 -0.00010 -0.00010 -3.09952 D21 3.14098 0.00000 0.00000 -0.00002 -0.00002 3.14096 D22 -1.01114 0.00000 0.00000 -0.00002 -0.00002 -1.01116 D23 1.01150 -0.00000 0.00000 -0.00005 -0.00005 1.01145 D24 -1.04601 0.00000 0.00000 -0.00003 -0.00003 -1.04603 D25 1.08505 0.00000 0.00000 -0.00003 -0.00003 1.08502 D26 3.10770 -0.00000 0.00000 -0.00006 -0.00006 3.10764 D27 1.04497 0.00000 0.00000 -0.00003 -0.00003 1.04494 D28 -3.10715 0.00000 0.00000 -0.00003 -0.00003 -3.10718 D29 -1.08451 -0.00000 0.00000 -0.00006 -0.00006 -1.08456 D30 -3.14119 -0.00000 0.00000 -0.00004 -0.00004 -3.14123 D31 -1.02370 0.00000 -0.00000 -0.00002 -0.00002 -1.02372 D32 1.02518 -0.00000 0.00000 -0.00006 -0.00006 1.02511 D33 1.01219 0.00000 0.00000 -0.00001 -0.00001 1.01218 D34 3.12968 0.00000 0.00000 0.00001 0.00001 3.12969 D35 -1.10462 0.00000 0.00000 -0.00003 -0.00003 -1.10466 D36 -1.01253 -0.00000 0.00000 -0.00004 -0.00004 -1.01257 D37 1.10496 0.00000 -0.00000 -0.00002 -0.00002 1.10494 D38 -3.12935 -0.00000 0.00000 -0.00006 -0.00006 -3.12941 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011268 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-1.648374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.491722 -1.896566 1.222616 2 6 0 0.034868 -0.878796 1.594853 3 8 0 1.293676 -0.911857 2.137652 4 6 0 2.309802 -0.062375 1.576541 5 6 0 6.133749 0.067235 2.383514 6 6 0 4.801800 0.423010 1.715097 7 6 0 3.631505 -0.417385 2.242438 8 6 0 -0.616998 0.488265 1.517487 9 1 0 -1.682036 0.364179 1.316914 10 1 0 -0.469415 1.046625 2.447433 11 1 0 -0.177487 1.077028 0.703442 12 1 0 2.066113 0.996320 1.746690 13 1 0 2.364148 -0.230909 0.492281 14 1 0 3.827701 -1.484577 2.080384 15 1 0 3.525245 -0.277961 3.326184 16 1 0 4.588093 1.489864 1.872014 17 1 0 4.890967 0.285529 0.628203 18 1 0 6.952060 0.680005 1.989570 19 1 0 6.087921 0.227246 3.467441 20 1 0 6.392392 -0.984878 2.214580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204872 0.000000 3 O 2.234858 1.371248 0.000000 4 C 3.367204 2.417065 1.438394 0.000000 5 C 7.007216 6.222002 4.944226 3.910316 0.000000 6 C 5.800375 4.942954 3.777215 2.542607 1.532137 7 C 4.497668 3.683485 2.391845 1.521955 2.552643 8 C 2.406256 1.516500 2.448596 2.978734 6.819080 9 H 2.556699 2.137755 3.340171 4.022950 7.893814 10 H 3.187954 2.165280 2.653320 3.116470 6.675707 11 H 3.034888 2.159850 2.859535 2.871785 6.608632 12 H 3.896918 2.768586 2.095387 1.099623 4.220711 13 H 3.385823 2.657248 2.077702 1.098624 4.227948 14 H 4.422999 3.871472 2.598571 2.140218 2.796044 15 H 4.814655 3.942238 2.606594 2.141268 2.795010 16 H 6.139556 5.139963 4.085586 2.772609 2.162073 17 H 5.838510 5.086428 4.080768 2.771785 2.161777 18 H 7.914343 7.101634 5.879903 4.719351 1.095588 19 H 7.269217 6.431901 5.103986 4.234803 1.096631 20 H 7.014712 6.388538 5.099818 4.233868 1.096530 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.422793 4.404036 0.000000 9 H 6.496317 5.449876 1.090840 0.000000 10 H 5.358257 4.359230 1.094689 1.792835 0.000000 11 H 5.122937 4.371521 1.096577 1.774308 1.768517 12 H 2.795293 2.166743 2.740391 3.825301 2.631059 13 H 2.804467 2.168874 3.233496 4.172020 3.672028 14 H 2.172830 1.097111 4.895336 5.861569 5.000691 15 H 2.171763 1.097832 4.584393 5.618299 4.299306 16 H 1.099306 2.165612 5.312425 6.394515 5.109398 17 H 1.099177 2.164737 5.582975 6.609453 5.711616 18 H 2.182888 3.506322 7.586189 8.666015 7.444618 19 H 2.182461 2.819603 6.987588 8.063234 6.686587 20 H 2.182112 2.818745 7.196363 8.235420 7.160001 11 12 13 14 15 11 H 0.000000 12 H 2.475605 0.000000 13 H 2.866216 1.780015 0.000000 14 H 4.949678 3.060946 2.497147 0.000000 15 H 4.735503 2.499532 3.062901 1.760517 0.000000 16 H 4.924098 2.572873 3.132196 3.077160 2.523780 17 H 5.130434 3.120262 2.582633 2.524408 3.076007 18 H 7.255494 4.902196 4.911270 3.802010 3.800960 19 H 6.900518 4.441553 4.788315 3.156399 2.615816 20 H 7.049702 4.781292 4.445394 2.616361 3.155301 16 17 18 19 20 16 H 0.000000 17 H 1.757618 0.000000 18 H 2.501606 2.501407 0.000000 19 H 2.527662 3.081780 1.770827 0.000000 20 H 3.081752 2.526817 1.770789 1.769635 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4376498 0.7061910 0.6642869 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7661977662 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000300 -0.000795 0.000425 Rot= 1.000000 0.000150 -0.000040 0.000016 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316471248 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002079757 -0.000672073 0.004775366 2 6 0.002446174 0.002555537 -0.005502636 3 8 0.000746647 -0.005032175 -0.002036403 4 6 -0.001111444 0.003151237 0.002754680 5 6 0.000006449 -0.000001372 0.000002117 6 6 -0.000008405 -0.000000749 -0.000001021 7 6 0.000000135 0.000001341 -0.000000151 8 6 -0.000011456 -0.000005492 0.000003512 9 1 0.000002512 0.000003387 -0.000000437 10 1 0.000003651 0.000001795 0.000001274 11 1 0.000005071 -0.000002592 -0.000002912 12 1 0.000000278 0.000002723 0.000001666 13 1 -0.000002294 -0.000002353 0.000002790 14 1 0.000000406 -0.000000376 0.000001213 15 1 0.000001238 -0.000000055 0.000000720 16 1 0.000001234 0.000000551 -0.000000394 17 1 0.000001160 -0.000000013 0.000000683 18 1 -0.000000333 -0.000000005 -0.000000250 19 1 -0.000000730 0.000000262 -0.000000339 20 1 -0.000000535 0.000000424 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502636 RMS 0.001409233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006383309 RMS 0.000851494 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-07 DEPred=-1.65D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.67D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00073 0.00224 0.00240 0.00259 0.00316 Eigenvalues --- 0.03550 0.03656 0.04018 0.04159 0.04625 Eigenvalues --- 0.05180 0.05422 0.05468 0.06004 0.06424 Eigenvalues --- 0.06545 0.07977 0.08317 0.10742 0.11210 Eigenvalues --- 0.12824 0.13723 0.13787 0.14526 0.14877 Eigenvalues --- 0.15139 0.16030 0.16601 0.17694 0.18035 Eigenvalues --- 0.20815 0.21415 0.24102 0.26482 0.29101 Eigenvalues --- 0.29475 0.31521 0.33290 0.33890 0.34185 Eigenvalues --- 0.34527 0.34687 0.34780 0.34802 0.34845 Eigenvalues --- 0.34956 0.35017 0.35064 0.35543 0.35837 Eigenvalues --- 0.36942 0.43649 0.899471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.86799659D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90964 0.09036 Iteration 1 RMS(Cart)= 0.00022276 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27688 0.00000 -0.00000 0.00000 -0.00000 2.27688 R2 2.59128 -0.00000 0.00000 0.00000 0.00000 2.59128 R3 2.86577 -0.00000 0.00001 -0.00001 -0.00000 2.86577 R4 2.71817 -0.00000 -0.00000 0.00001 0.00001 2.71818 R5 2.87608 0.00000 -0.00000 0.00001 0.00000 2.87608 R6 2.07799 0.00000 0.00000 0.00000 0.00001 2.07799 R7 2.07610 -0.00000 0.00000 -0.00001 -0.00001 2.07609 R8 2.89532 0.00001 -0.00000 0.00002 0.00002 2.89534 R9 2.07036 -0.00000 0.00000 -0.00000 -0.00000 2.07036 R10 2.07233 -0.00000 -0.00000 -0.00000 -0.00000 2.07233 R11 2.07214 -0.00000 -0.00000 -0.00000 -0.00000 2.07214 R12 2.89933 -0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07739 R14 2.07714 -0.00000 -0.00000 -0.00000 -0.00000 2.07714 R15 2.07324 0.00000 -0.00000 0.00000 0.00000 2.07324 R16 2.07460 0.00000 -0.00000 0.00000 0.00000 2.07460 R17 2.06139 -0.00000 0.00000 -0.00001 -0.00001 2.06138 R18 2.06866 0.00000 -0.00001 0.00001 0.00000 2.06866 R19 2.07223 0.00000 0.00001 0.00001 0.00001 2.07224 A1 2.09803 0.00002 -0.00001 0.00004 0.00002 2.09805 A2 2.16258 -0.00003 0.00001 -0.00001 0.00000 2.16259 A3 2.02254 -0.00002 0.00000 -0.00003 -0.00003 2.02251 A4 2.07128 -0.00001 -0.00004 -0.00005 -0.00009 2.07119 A5 1.88078 0.00000 -0.00000 0.00001 0.00001 1.88079 A6 1.93016 0.00000 -0.00000 0.00001 0.00000 1.93016 A7 1.90640 -0.00000 -0.00001 -0.00002 -0.00002 1.90638 A8 1.92765 -0.00000 0.00000 -0.00002 -0.00001 1.92764 A9 1.93164 0.00000 0.00001 0.00000 0.00001 1.93165 A10 1.88743 0.00000 -0.00000 0.00002 0.00002 1.88745 A11 1.94183 -0.00000 0.00000 -0.00000 -0.00000 1.94183 A12 1.94014 -0.00000 0.00000 -0.00001 -0.00001 1.94013 A13 1.93976 -0.00000 -0.00000 -0.00000 -0.00000 1.93975 A14 1.88075 0.00000 -0.00000 0.00001 0.00001 1.88075 A15 1.88082 0.00000 -0.00000 0.00000 0.00000 1.88082 A16 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A17 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A18 1.90931 -0.00000 0.00000 -0.00001 -0.00001 1.90929 A19 1.90903 -0.00000 0.00000 -0.00001 -0.00001 1.90902 A20 1.91159 0.00000 -0.00000 0.00001 0.00001 1.91160 A21 1.91053 0.00000 -0.00000 0.00001 0.00001 1.91054 A22 1.85282 0.00000 0.00000 -0.00000 -0.00000 1.85282 A23 1.96520 -0.00000 -0.00000 -0.00000 -0.00000 1.96520 A24 1.89396 0.00000 -0.00000 0.00001 0.00000 1.89397 A25 1.89466 0.00000 -0.00000 0.00001 0.00001 1.89467 A26 1.92372 0.00000 0.00000 -0.00000 -0.00000 1.92371 A27 1.92151 -0.00000 -0.00000 -0.00001 -0.00001 1.92150 A28 1.86153 -0.00000 0.00000 -0.00001 -0.00001 1.86153 A29 1.90341 0.00001 -0.00002 0.00007 0.00005 1.90347 A30 1.93747 -0.00000 0.00005 -0.00002 0.00003 1.93750 A31 1.92793 -0.00001 -0.00003 -0.00008 -0.00011 1.92782 A32 1.92394 0.00000 0.00001 0.00003 0.00004 1.92398 A33 1.89220 0.00000 -0.00005 0.00002 -0.00002 1.89218 A34 1.87836 0.00000 0.00003 -0.00002 0.00000 1.87837 D1 2.19912 0.00638 0.00000 0.00000 0.00000 2.19912 D2 -0.95164 0.00395 0.00002 0.00005 0.00007 -0.95158 D3 0.24116 -0.00127 0.00058 0.00001 0.00059 0.24175 D4 2.36423 -0.00126 0.00062 0.00008 0.00070 2.36493 D5 -1.83672 -0.00127 0.00067 -0.00001 0.00065 -1.83606 D6 -2.89089 0.00126 0.00056 -0.00004 0.00052 -2.89036 D7 -0.76782 0.00127 0.00060 0.00003 0.00063 -0.76719 D8 1.31442 0.00126 0.00065 -0.00006 0.00059 1.31501 D9 -3.02289 -0.00000 -0.00002 0.00000 -0.00002 -3.02291 D10 1.15178 0.00000 -0.00003 0.00001 -0.00001 1.15177 D11 -0.92344 0.00000 -0.00002 -0.00000 -0.00002 -0.92346 D12 3.13506 -0.00000 0.00001 0.00001 0.00001 3.13507 D13 1.00069 -0.00000 0.00001 0.00001 0.00001 1.00070 D14 -1.01606 -0.00000 0.00000 0.00001 0.00001 -1.01604 D15 -1.03804 -0.00000 0.00000 0.00001 0.00001 -1.03802 D16 3.11078 -0.00000 0.00000 0.00001 0.00001 3.11079 D17 1.09403 -0.00000 0.00000 0.00001 0.00001 1.09404 D18 1.05159 0.00000 0.00001 0.00002 0.00003 1.05162 D19 -1.08278 0.00000 0.00001 0.00002 0.00003 -1.08275 D20 -3.09952 0.00000 0.00001 0.00002 0.00003 -3.09949 D21 3.14096 -0.00000 0.00000 -0.00001 -0.00000 3.14096 D22 -1.01116 0.00000 0.00000 0.00000 0.00001 -1.01116 D23 1.01145 -0.00000 0.00000 -0.00001 -0.00001 1.01144 D24 -1.04603 -0.00000 0.00000 -0.00001 -0.00000 -1.04604 D25 1.08502 0.00000 0.00000 0.00000 0.00001 1.08503 D26 3.10764 -0.00000 0.00001 -0.00001 -0.00001 3.10763 D27 1.04494 -0.00000 0.00000 -0.00001 -0.00000 1.04494 D28 -3.10718 0.00000 0.00000 0.00000 0.00000 -3.10718 D29 -1.08456 -0.00000 0.00001 -0.00002 -0.00001 -1.08457 D30 -3.14123 0.00000 0.00000 0.00002 0.00002 -3.14121 D31 -1.02372 0.00000 0.00000 0.00002 0.00002 -1.02370 D32 1.02511 -0.00000 0.00001 0.00001 0.00001 1.02513 D33 1.01218 0.00000 0.00000 0.00002 0.00002 1.01221 D34 3.12969 0.00000 -0.00000 0.00003 0.00003 3.12972 D35 -1.10466 -0.00000 0.00000 0.00001 0.00001 -1.10464 D36 -1.01257 -0.00000 0.00000 0.00001 0.00001 -1.01255 D37 1.10494 0.00000 0.00000 0.00002 0.00002 1.10496 D38 -3.12941 -0.00000 0.00001 0.00000 0.00001 -3.12940 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.112345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2049 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3712 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.522 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0947 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.208 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.907 -DE/DX = 0.0 ! ! A3 A(3,2,8) 115.8828 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.6756 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.761 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5902 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2289 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4463 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6749 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1417 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2586 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1616 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1398 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7589 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7628 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5859 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.704 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3952 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3795 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5261 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4654 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1588 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5979 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5161 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5562 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2208 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0943 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6581 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.0576 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.0087 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.4621 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.2337 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.4152 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.6222 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0 -DE/DX = 0.0064 ! ! D2 D(8,2,3,4) -54.5252 -DE/DX = 0.004 ! ! D3 D(1,2,8,9) 13.8174 -DE/DX = -0.0013 ! ! D4 D(1,2,8,10) 135.4606 -DE/DX = -0.0013 ! ! D5 D(1,2,8,11) -105.2361 -DE/DX = -0.0013 ! ! D6 D(3,2,8,9) -165.6357 -DE/DX = 0.0013 ! ! D7 D(3,2,8,10) -43.9926 -DE/DX = 0.0013 ! ! D8 D(3,2,8,11) 75.3108 -DE/DX = 0.0013 ! ! D9 D(2,3,4,7) -173.1987 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.9923 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.9093 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.6257 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.3351 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2157 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.475 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.2343 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.6835 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2518 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.0388 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5896 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9639 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9354 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.952 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9334 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1673 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0548 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8709 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0284 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1409 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9793 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.655 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7348 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9938 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3182 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2921 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0159 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3085 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470987 RMS(Int)= 0.00407479 Iteration 2 RMS(Cart)= 0.00015220 RMS(Int)= 0.00407284 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00407284 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407284 Iteration 1 RMS(Cart)= 0.00562664 RMS(Int)= 0.00155700 Iteration 2 RMS(Cart)= 0.00215151 RMS(Int)= 0.00173104 Iteration 3 RMS(Cart)= 0.00082241 RMS(Int)= 0.00187556 Iteration 4 RMS(Cart)= 0.00031433 RMS(Int)= 0.00193937 Iteration 5 RMS(Cart)= 0.00012014 RMS(Int)= 0.00196485 Iteration 6 RMS(Cart)= 0.00004591 RMS(Int)= 0.00197474 Iteration 7 RMS(Cart)= 0.00001755 RMS(Int)= 0.00197854 Iteration 8 RMS(Cart)= 0.00000671 RMS(Int)= 0.00198000 Iteration 9 RMS(Cart)= 0.00000256 RMS(Int)= 0.00198056 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.517931 -1.905552 1.273384 2 6 0 0.033069 -0.885012 1.600167 3 8 0 1.294096 -0.922694 2.137492 4 6 0 2.305280 -0.061136 1.585925 5 6 0 6.131991 0.068080 2.379803 6 6 0 4.796247 0.430090 1.722369 7 6 0 3.630749 -0.422362 2.240916 8 6 0 -0.602329 0.488239 1.498782 9 1 0 -1.672114 0.373349 1.319011 10 1 0 -0.431882 1.067974 2.411624 11 1 0 -0.168962 1.050267 0.662785 12 1 0 2.058910 0.993948 1.773800 13 1 0 2.355831 -0.212315 0.498921 14 1 0 3.829708 -1.486218 2.061188 15 1 0 3.528368 -0.300479 3.327158 16 1 0 4.579782 1.493635 1.897044 17 1 0 4.881524 0.310159 0.633079 18 1 0 6.946763 0.689680 1.992402 19 1 0 6.089977 0.210732 3.466313 20 1 0 6.393306 -0.980386 2.193170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204944 0.000000 3 O 2.235203 1.371250 0.000000 4 C 3.386750 2.417006 1.438403 0.000000 5 C 7.024304 6.221982 4.944247 3.910327 0.000000 6 C 5.822139 4.942903 3.777223 2.542604 1.532150 7 C 4.510823 3.683464 2.391857 1.521961 2.552652 8 C 2.405860 1.516519 2.448491 2.960337 6.804689 9 H 2.554918 2.137796 3.338868 4.009948 7.881784 10 H 3.185098 2.165363 2.648944 3.073877 6.639670 11 H 3.038335 2.159817 2.864939 2.865184 6.604154 12 H 3.911218 2.768514 2.095407 1.099636 4.220718 13 H 3.424230 2.657157 2.077699 1.098630 4.227970 14 H 4.438293 3.871492 2.598598 2.140236 2.796044 15 H 4.813189 3.942245 2.606613 2.141290 2.795025 16 H 6.158742 5.139912 4.085608 2.772628 2.162086 17 H 5.871412 5.086374 4.080788 2.771788 2.161786 18 H 7.935608 7.101596 5.879919 4.719355 1.095591 19 H 7.276816 6.431896 5.104008 4.234820 1.096640 20 H 7.033288 6.388533 5.099840 4.233878 1.096539 6 7 8 9 10 6 C 0.000000 7 C 1.534259 0.000000 8 C 5.403516 4.393052 0.000000 9 H 6.481173 5.440903 1.090852 0.000000 10 H 5.311807 4.330729 1.094726 1.792898 0.000000 11 H 5.114747 4.370005 1.096619 1.774350 1.768581 12 H 2.795281 2.166751 2.722787 3.809530 2.572225 13 H 2.804486 2.168890 3.200188 4.152094 3.615095 14 H 2.172840 1.097122 4.884437 5.854815 4.980747 15 H 2.171772 1.097843 4.585596 5.615311 4.288875 16 H 1.099316 2.165630 5.293742 6.377724 5.055962 17 H 1.099186 2.164755 5.554619 6.589739 5.654183 18 H 2.182893 3.506329 7.567894 8.650928 7.400219 19 H 2.182475 2.819611 6.981056 8.055272 6.661972 20 H 2.182131 2.818757 7.181778 8.224825 7.129283 11 12 13 14 15 11 H 0.000000 12 H 2.490169 0.000000 13 H 2.827639 1.780042 0.000000 14 H 4.937474 3.060971 2.497162 0.000000 15 H 4.753278 2.499555 3.062930 1.760529 0.000000 16 H 4.926514 2.572872 3.132248 3.077186 2.523795 17 H 5.104513 3.120250 2.582654 2.524437 3.076032 18 H 7.247858 4.902190 4.911287 3.802012 3.800975 19 H 6.909335 4.441568 4.788344 3.156395 2.615825 20 H 7.037684 4.781302 4.445404 2.616356 3.155324 16 17 18 19 20 16 H 0.000000 17 H 1.757633 0.000000 18 H 2.501606 2.501401 0.000000 19 H 2.527673 3.081796 1.770844 0.000000 20 H 3.081775 2.526831 1.770803 1.769651 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4569199 0.7064855 0.6633310 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7945689643 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007699 -0.033317 0.007868 Rot= 0.999989 0.004750 -0.000428 0.000409 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317092867 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001085989 -0.000404598 0.003899583 2 6 0.001101405 0.002140950 -0.002020090 3 8 0.000490814 -0.005240432 -0.003549535 4 6 -0.000967569 0.003184966 0.002809406 5 6 0.000004797 -0.000001890 0.000002249 6 6 0.000002342 -0.000003368 0.000014450 7 6 -0.000007314 -0.000015582 -0.000009399 8 6 0.000444217 0.000321746 -0.001195198 9 1 0.000079986 -0.000113085 0.000002330 10 1 -0.000039051 -0.000090958 0.000009427 11 1 -0.000152654 0.000238054 0.000017675 12 1 0.000030757 -0.000082484 -0.000024698 13 1 0.000085203 0.000073824 0.000039770 14 1 0.000017323 0.000000367 0.000020361 15 1 0.000002415 -0.000005344 -0.000008286 16 1 -0.000001500 -0.000006996 -0.000002431 17 1 0.000000776 0.000001103 -0.000000613 18 1 -0.000003638 -0.000002610 0.000002059 19 1 -0.000000444 -0.000000402 -0.000009653 20 1 -0.000001875 0.000006737 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.005240432 RMS 0.001208067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005815663 RMS 0.000811812 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00073 0.00224 0.00240 0.00259 0.00316 Eigenvalues --- 0.03550 0.03655 0.04018 0.04159 0.04625 Eigenvalues --- 0.05180 0.05422 0.05468 0.06004 0.06424 Eigenvalues --- 0.06545 0.07977 0.08317 0.10742 0.11210 Eigenvalues --- 0.12824 0.13722 0.13785 0.14526 0.14877 Eigenvalues --- 0.15139 0.16030 0.16601 0.17694 0.18037 Eigenvalues --- 0.20817 0.21431 0.24101 0.26484 0.29102 Eigenvalues --- 0.29475 0.31523 0.33289 0.33894 0.34185 Eigenvalues --- 0.34527 0.34687 0.34780 0.34802 0.34845 Eigenvalues --- 0.34956 0.35017 0.35064 0.35544 0.35847 Eigenvalues --- 0.36941 0.43653 0.899471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.69909249D-05 EMin= 7.29247822D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01043198 RMS(Int)= 0.00005996 Iteration 2 RMS(Cart)= 0.00009742 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001932 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27701 -0.00022 0.00000 0.00028 0.00028 2.27730 R2 2.59129 -0.00054 0.00000 -0.00250 -0.00250 2.58879 R3 2.86580 0.00026 0.00000 0.00042 0.00042 2.86623 R4 2.71819 0.00021 0.00000 0.00007 0.00007 2.71825 R5 2.87609 0.00002 0.00000 0.00009 0.00009 2.87618 R6 2.07801 -0.00009 0.00000 -0.00036 -0.00036 2.07765 R7 2.07611 -0.00005 0.00000 -0.00013 -0.00013 2.07598 R8 2.89534 -0.00000 0.00000 0.00002 0.00002 2.89536 R9 2.07037 -0.00000 0.00000 -0.00002 -0.00002 2.07035 R10 2.07235 -0.00001 0.00000 -0.00003 -0.00003 2.07232 R11 2.07216 -0.00001 0.00000 -0.00003 -0.00003 2.07213 R12 2.89933 -0.00001 0.00000 -0.00002 -0.00002 2.89931 R13 2.07741 -0.00001 0.00000 -0.00001 -0.00001 2.07739 R14 2.07716 0.00000 0.00000 0.00001 0.00001 2.07717 R15 2.07326 -0.00000 0.00000 -0.00002 -0.00002 2.07324 R16 2.07462 -0.00001 0.00000 -0.00005 -0.00005 2.07457 R17 2.06141 -0.00007 0.00000 -0.00014 -0.00014 2.06127 R18 2.06873 -0.00005 0.00000 0.00009 0.00009 2.06883 R19 2.07231 0.00005 0.00000 -0.00011 -0.00011 2.07220 A1 2.09847 -0.00089 0.00000 -0.00295 -0.00305 2.09542 A2 2.16183 0.00016 0.00000 -0.00020 -0.00030 2.16153 A3 2.02237 0.00069 0.00000 0.00395 0.00384 2.02622 A4 2.07118 0.00067 0.00000 0.00467 0.00467 2.07585 A5 1.88078 -0.00009 0.00000 -0.00065 -0.00065 1.88014 A6 1.93017 0.00002 0.00000 0.00026 0.00026 1.93043 A7 1.90638 0.00011 0.00000 0.00048 0.00048 1.90686 A8 1.92764 0.00001 0.00000 0.00005 0.00005 1.92769 A9 1.93165 -0.00004 0.00000 -0.00001 -0.00001 1.93164 A10 1.88745 -0.00001 0.00000 -0.00012 -0.00012 1.88733 A11 1.94182 0.00000 0.00000 -0.00002 -0.00002 1.94180 A12 1.94013 -0.00000 0.00000 -0.00002 -0.00002 1.94011 A13 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93975 A14 1.88076 0.00000 0.00000 0.00002 0.00002 1.88077 A15 1.88082 0.00000 0.00000 0.00002 0.00002 1.88084 A16 1.87773 0.00000 0.00000 0.00001 0.00001 1.87774 A17 1.96705 0.00001 0.00000 0.00001 0.00001 1.96706 A18 1.90930 0.00000 0.00000 -0.00001 -0.00001 1.90929 A19 1.90902 -0.00000 0.00000 -0.00003 -0.00003 1.90899 A20 1.91160 -0.00000 0.00000 0.00001 0.00001 1.91161 A21 1.91054 -0.00000 0.00000 0.00005 0.00005 1.91059 A22 1.85282 0.00000 0.00000 -0.00003 -0.00003 1.85279 A23 1.96519 -0.00000 0.00000 -0.00006 -0.00006 1.96513 A24 1.89397 0.00002 0.00000 0.00024 0.00024 1.89421 A25 1.89468 -0.00000 0.00000 -0.00002 -0.00002 1.89465 A26 1.92372 -0.00001 0.00000 -0.00000 -0.00000 1.92371 A27 1.92151 0.00000 0.00000 -0.00002 -0.00002 1.92149 A28 1.86153 -0.00001 0.00000 -0.00013 -0.00013 1.86140 A29 1.90344 -0.00026 0.00000 -0.00207 -0.00207 1.90137 A30 1.93752 -0.00012 0.00000 0.00175 0.00175 1.93927 A31 1.92781 0.00049 0.00000 0.00082 0.00081 1.92863 A32 1.92398 0.00006 0.00000 -0.00098 -0.00098 1.92300 A33 1.89220 -0.00008 0.00000 0.00027 0.00027 1.89247 A34 1.87836 -0.00009 0.00000 0.00022 0.00021 1.87858 D1 2.26195 0.00582 0.00000 0.00000 0.00000 2.26195 D2 -0.91269 0.00457 0.00000 0.02597 0.02595 -0.88674 D3 0.22930 -0.00061 0.00000 0.01201 0.01201 0.24132 D4 2.35247 -0.00078 0.00000 0.01054 0.01054 2.36301 D5 -1.84852 -0.00065 0.00000 0.01246 0.01247 -1.83604 D6 -2.87791 0.00070 0.00000 -0.01496 -0.01497 -2.89288 D7 -0.75474 0.00053 0.00000 -0.01643 -0.01644 -0.77118 D8 1.32746 0.00067 0.00000 -0.01450 -0.01451 1.31295 D9 -3.02291 -0.00001 0.00000 0.00055 0.00055 -3.02236 D10 1.15177 0.00002 0.00000 0.00073 0.00073 1.15250 D11 -0.92346 -0.00004 0.00000 0.00042 0.00042 -0.92304 D12 3.13507 0.00003 0.00000 -0.00040 -0.00040 3.13467 D13 1.00070 0.00003 0.00000 -0.00052 -0.00052 1.00018 D14 -1.01604 0.00003 0.00000 -0.00048 -0.00048 -1.01653 D15 -1.03803 0.00000 0.00000 -0.00045 -0.00045 -1.03848 D16 3.11079 0.00000 0.00000 -0.00057 -0.00057 3.11021 D17 1.09404 0.00000 0.00000 -0.00054 -0.00054 1.09351 D18 1.05162 -0.00003 0.00000 -0.00058 -0.00058 1.05105 D19 -1.08275 -0.00003 0.00000 -0.00070 -0.00070 -1.08345 D20 -3.09949 -0.00003 0.00000 -0.00066 -0.00066 -3.10015 D21 3.14096 0.00000 0.00000 -0.00007 -0.00007 3.14089 D22 -1.01116 0.00000 0.00000 -0.00006 -0.00006 -1.01122 D23 1.01144 -0.00000 0.00000 -0.00011 -0.00011 1.01133 D24 -1.04604 0.00000 0.00000 -0.00007 -0.00007 -1.04611 D25 1.08503 -0.00000 0.00000 -0.00006 -0.00006 1.08497 D26 3.10763 -0.00000 0.00000 -0.00012 -0.00012 3.10752 D27 1.04494 0.00000 0.00000 -0.00008 -0.00008 1.04487 D28 -3.10718 -0.00000 0.00000 -0.00007 -0.00007 -3.10724 D29 -1.08457 -0.00000 0.00000 -0.00012 -0.00012 -1.08469 D30 -3.14121 -0.00001 0.00000 -0.00016 -0.00016 -3.14137 D31 -1.02370 0.00001 0.00000 0.00010 0.00010 -1.02360 D32 1.02513 -0.00000 0.00000 -0.00008 -0.00008 1.02505 D33 1.01221 -0.00001 0.00000 -0.00016 -0.00016 1.01205 D34 3.12972 0.00001 0.00000 0.00010 0.00010 3.12982 D35 -1.10464 -0.00000 0.00000 -0.00008 -0.00008 -1.10471 D36 -1.01256 -0.00001 0.00000 -0.00016 -0.00016 -1.01272 D37 1.10496 0.00001 0.00000 0.00010 0.00010 1.10505 D38 -3.12940 -0.00000 0.00000 -0.00008 -0.00008 -3.12948 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.030262 0.001800 NO RMS Displacement 0.010457 0.001200 NO Predicted change in Energy=-3.843221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.515854 -1.908838 1.286798 2 6 0 0.030951 -0.886172 1.614529 3 8 0 1.294441 -0.922430 2.142711 4 6 0 2.303480 -0.056768 1.593556 5 6 0 6.132871 0.065520 2.375596 6 6 0 4.795092 0.432411 1.725018 7 6 0 3.630993 -0.423093 2.241647 8 6 0 -0.601020 0.487029 1.490266 9 1 0 -1.669530 0.369581 1.305099 10 1 0 -0.437610 1.079754 2.396085 11 1 0 -0.161894 1.037251 0.649513 12 1 0 2.058012 0.996801 1.789814 13 1 0 2.350534 -0.199943 0.505381 14 1 0 3.829007 -1.485782 2.054200 15 1 0 3.532297 -0.308536 3.328999 16 1 0 4.579612 1.494827 1.907550 17 1 0 4.876784 0.319816 0.634665 18 1 0 6.946580 0.689391 1.989640 19 1 0 6.094498 0.200947 3.463147 20 1 0 6.393140 -0.981764 2.181119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205093 0.000000 3 O 2.232209 1.369927 0.000000 4 C 3.387168 2.419243 1.438437 0.000000 5 C 7.020620 6.222408 4.943752 3.910342 0.000000 6 C 5.820622 4.944483 3.776853 2.542580 1.532159 7 C 4.507273 3.683479 2.391359 1.522007 2.552661 8 C 2.405999 1.516743 2.450517 2.956772 6.804907 9 H 2.553918 2.136422 3.340062 4.006218 7.881362 10 H 3.188781 2.166851 2.659501 3.073973 6.648331 11 H 3.034940 2.160556 2.861975 2.857650 6.599067 12 H 3.914147 2.772235 2.095477 1.099445 4.220770 13 H 3.427406 2.661124 2.078020 1.098562 4.227795 14 H 4.432347 3.870151 2.597926 2.140446 2.796001 15 H 4.808230 3.941129 2.606174 2.141294 2.794974 16 H 6.159062 5.142503 4.085435 2.772511 2.162082 17 H 5.871347 5.088874 4.080509 2.771855 2.161773 18 H 7.933013 7.102748 5.879462 4.719323 1.095582 19 H 7.272169 6.431626 5.103535 4.234809 1.096623 20 H 7.028049 6.388083 5.099188 4.233930 1.096524 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.401492 4.393498 0.000000 9 H 6.478551 5.440679 1.090777 0.000000 10 H 5.315126 4.340038 1.094776 1.792267 0.000000 11 H 5.108253 4.365029 1.096559 1.774413 1.768711 12 H 2.795415 2.166684 2.723976 3.810895 2.569548 13 H 2.804150 2.168868 3.186470 4.138214 3.603628 14 H 2.172821 1.097112 4.882125 5.851276 4.990279 15 H 2.171730 1.097816 4.593275 5.622723 4.307882 16 H 1.099308 2.165621 5.294216 6.378158 5.058010 17 H 1.099191 2.164786 5.546742 6.580743 5.650035 18 H 2.182879 3.506315 7.566808 8.649174 7.405663 19 H 2.182458 2.819636 6.985990 8.060132 6.676778 20 H 2.182127 2.818729 7.180035 8.221933 7.138292 11 12 13 14 15 11 H 0.000000 12 H 2.495977 0.000000 13 H 2.804231 1.779757 0.000000 14 H 4.926066 3.060971 2.497620 0.000000 15 H 4.757923 2.499303 3.062871 1.760414 0.000000 16 H 4.926856 2.573006 3.131632 3.077166 2.523788 17 H 5.089519 3.120601 2.582403 2.524500 3.076021 18 H 7.242054 4.902298 4.910966 3.801948 3.800930 19 H 6.910743 4.441469 4.788148 3.156364 2.615806 20 H 7.027852 4.781336 4.445448 2.616280 3.155199 16 17 18 19 20 16 H 0.000000 17 H 1.757612 0.000000 18 H 2.501600 2.501319 0.000000 19 H 2.527625 3.081764 1.770832 0.000000 20 H 3.081758 2.526849 1.770797 1.769629 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4516469 0.7069680 0.6633787 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8313203468 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001462 -0.011266 0.005646 Rot= 0.999999 0.001663 -0.000243 0.000068 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.317131006 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002126505 -0.000454901 0.004944493 2 6 0.002451477 0.002265594 -0.005650071 3 8 0.000812932 -0.004977424 -0.002215546 4 6 -0.001130791 0.003168878 0.002931730 5 6 -0.000008457 0.000001252 -0.000002757 6 6 0.000009980 0.000001034 0.000000818 7 6 0.000003236 0.000001454 0.000001560 8 6 0.000002430 -0.000009665 0.000007848 9 1 -0.000003745 -0.000000126 -0.000006299 10 1 -0.000003282 -0.000005120 -0.000003034 11 1 -0.000003446 0.000004336 -0.000001013 12 1 -0.000007160 0.000004584 -0.000002621 13 1 0.000006919 0.000002036 -0.000004329 14 1 -0.000000518 -0.000000142 -0.000001023 15 1 -0.000002835 0.000000992 -0.000000651 16 1 -0.000001497 -0.000001295 -0.000000149 17 1 -0.000000418 -0.000001046 -0.000000685 18 1 0.000000543 -0.000000132 0.000000618 19 1 0.000000383 0.000000777 0.000000572 20 1 0.000000755 -0.000001088 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005650071 RMS 0.001428889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006561105 RMS 0.000875357 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-05 DEPred=-3.84D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.1852D+00 1.2924D-01 Trust test= 9.92D-01 RLast= 4.31D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00224 0.00240 0.00259 0.00316 Eigenvalues --- 0.03550 0.03686 0.04018 0.04159 0.04625 Eigenvalues --- 0.05180 0.05422 0.05468 0.05998 0.06426 Eigenvalues --- 0.06548 0.07977 0.08317 0.10740 0.11209 Eigenvalues --- 0.12823 0.13718 0.13788 0.14524 0.14871 Eigenvalues --- 0.15138 0.16032 0.16601 0.17700 0.18033 Eigenvalues --- 0.20807 0.21407 0.24104 0.26484 0.29097 Eigenvalues --- 0.29474 0.31521 0.33294 0.33888 0.34186 Eigenvalues --- 0.34528 0.34687 0.34780 0.34802 0.34845 Eigenvalues --- 0.34956 0.35018 0.35064 0.35544 0.35844 Eigenvalues --- 0.36941 0.43644 0.899571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.06098737D-08 EMin= 7.29022869D-04 Quartic linear search produced a step of -0.00695. Iteration 1 RMS(Cart)= 0.00100955 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27730 0.00001 -0.00000 0.00001 0.00000 2.27730 R2 2.58879 0.00003 0.00002 0.00003 0.00005 2.58883 R3 2.86623 -0.00001 -0.00000 0.00000 -0.00000 2.86623 R4 2.71825 0.00000 -0.00000 0.00001 0.00001 2.71826 R5 2.87618 -0.00000 -0.00000 0.00000 -0.00000 2.87618 R6 2.07765 0.00001 0.00000 0.00000 0.00001 2.07766 R7 2.07598 0.00000 0.00000 0.00001 0.00001 2.07600 R8 2.89536 -0.00001 -0.00000 -0.00002 -0.00002 2.89534 R9 2.07035 0.00000 0.00000 -0.00000 -0.00000 2.07035 R10 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89931 0.00000 0.00000 -0.00000 -0.00000 2.89931 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07717 0.00000 -0.00000 0.00000 0.00000 2.07717 R15 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R16 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 R17 2.06127 0.00000 0.00000 -0.00000 -0.00000 2.06127 R18 2.06883 -0.00001 -0.00000 0.00001 0.00001 2.06884 R19 2.07220 0.00000 0.00000 -0.00002 -0.00002 2.07218 A1 2.09542 0.00007 0.00002 0.00016 0.00018 2.09559 A2 2.16153 -0.00007 0.00000 -0.00017 -0.00017 2.16136 A3 2.02622 -0.00002 -0.00003 0.00002 -0.00001 2.02621 A4 2.07585 -0.00000 -0.00003 0.00012 0.00009 2.07594 A5 1.88014 -0.00000 0.00000 -0.00001 -0.00000 1.88014 A6 1.93043 -0.00000 -0.00000 -0.00001 -0.00001 1.93042 A7 1.90686 0.00001 -0.00000 0.00003 0.00003 1.90689 A8 1.92769 0.00001 -0.00000 0.00002 0.00002 1.92771 A9 1.93164 -0.00000 0.00000 -0.00003 -0.00003 1.93161 A10 1.88733 -0.00000 0.00000 -0.00001 -0.00001 1.88732 A11 1.94180 0.00000 0.00000 0.00001 0.00001 1.94180 A12 1.94011 0.00000 0.00000 -0.00000 -0.00000 1.94011 A13 1.93975 0.00000 0.00000 0.00000 0.00000 1.93976 A14 1.88077 -0.00000 -0.00000 -0.00001 -0.00001 1.88077 A15 1.88084 -0.00000 -0.00000 -0.00000 -0.00000 1.88084 A16 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A17 1.96706 -0.00000 -0.00000 -0.00002 -0.00002 1.96704 A18 1.90929 0.00000 0.00000 0.00001 0.00001 1.90930 A19 1.90899 0.00000 0.00000 0.00001 0.00001 1.90900 A20 1.91161 -0.00000 -0.00000 -0.00000 -0.00000 1.91161 A21 1.91059 0.00000 -0.00000 -0.00000 -0.00000 1.91059 A22 1.85279 -0.00000 0.00000 0.00001 0.00001 1.85280 A23 1.96513 0.00000 0.00000 0.00002 0.00002 1.96515 A24 1.89421 -0.00000 -0.00000 -0.00001 -0.00001 1.89420 A25 1.89465 -0.00000 0.00000 -0.00002 -0.00002 1.89463 A26 1.92371 -0.00000 0.00000 -0.00001 -0.00001 1.92370 A27 1.92149 0.00000 0.00000 0.00002 0.00002 1.92150 A28 1.86140 0.00000 0.00000 0.00001 0.00001 1.86141 A29 1.90137 -0.00000 0.00001 -0.00004 -0.00002 1.90134 A30 1.93927 -0.00000 -0.00001 -0.00016 -0.00017 1.93910 A31 1.92863 0.00001 -0.00001 0.00025 0.00024 1.92887 A32 1.92300 0.00000 0.00001 -0.00005 -0.00005 1.92296 A33 1.89247 -0.00001 -0.00000 0.00006 0.00006 1.89253 A34 1.87858 -0.00000 -0.00000 -0.00006 -0.00006 1.87852 D1 2.26195 0.00656 -0.00000 0.00000 -0.00000 2.26195 D2 -0.88674 0.00406 -0.00018 -0.00014 -0.00032 -0.88706 D3 0.24132 -0.00131 -0.00008 -0.00208 -0.00216 0.23915 D4 2.36301 -0.00131 -0.00007 -0.00227 -0.00234 2.36067 D5 -1.83604 -0.00130 -0.00009 -0.00228 -0.00237 -1.83841 D6 -2.89288 0.00130 0.00010 -0.00194 -0.00184 -2.89471 D7 -0.77118 0.00130 0.00011 -0.00213 -0.00202 -0.77320 D8 1.31295 0.00130 0.00010 -0.00214 -0.00204 1.31091 D9 -3.02236 -0.00000 -0.00000 -0.00092 -0.00092 -3.02328 D10 1.15250 -0.00001 -0.00001 -0.00093 -0.00094 1.15156 D11 -0.92304 -0.00000 -0.00000 -0.00094 -0.00094 -0.92398 D12 3.13467 0.00000 0.00000 -0.00019 -0.00018 3.13449 D13 1.00018 0.00000 0.00000 -0.00018 -0.00017 1.00001 D14 -1.01653 0.00000 0.00000 -0.00017 -0.00016 -1.01669 D15 -1.03848 -0.00000 0.00000 -0.00019 -0.00019 -1.03867 D16 3.11021 -0.00000 0.00000 -0.00018 -0.00017 3.11004 D17 1.09351 0.00000 0.00000 -0.00017 -0.00017 1.09334 D18 1.05105 -0.00000 0.00000 -0.00021 -0.00020 1.05084 D19 -1.08345 -0.00000 0.00000 -0.00019 -0.00019 -1.08364 D20 -3.10015 -0.00000 0.00000 -0.00019 -0.00018 -3.10033 D21 3.14089 0.00000 0.00000 -0.00001 -0.00001 3.14088 D22 -1.01122 -0.00000 0.00000 -0.00002 -0.00002 -1.01124 D23 1.01133 0.00000 0.00000 -0.00000 -0.00000 1.01133 D24 -1.04611 0.00000 0.00000 -0.00002 -0.00002 -1.04613 D25 1.08497 -0.00000 0.00000 -0.00003 -0.00003 1.08494 D26 3.10752 0.00000 0.00000 -0.00001 -0.00001 3.10751 D27 1.04487 0.00000 0.00000 -0.00001 -0.00001 1.04485 D28 -3.10724 -0.00000 0.00000 -0.00003 -0.00003 -3.10727 D29 -1.08469 0.00000 0.00000 -0.00001 -0.00001 -1.08470 D30 -3.14137 -0.00000 0.00000 -0.00005 -0.00005 -3.14142 D31 -1.02360 -0.00000 -0.00000 -0.00006 -0.00006 -1.02366 D32 1.02505 0.00000 0.00000 -0.00005 -0.00005 1.02500 D33 1.01205 -0.00000 0.00000 -0.00005 -0.00005 1.01200 D34 3.12982 -0.00000 -0.00000 -0.00006 -0.00006 3.12976 D35 -1.10471 0.00000 0.00000 -0.00005 -0.00005 -1.10476 D36 -1.01272 -0.00000 0.00000 -0.00005 -0.00005 -1.01277 D37 1.10505 -0.00000 -0.00000 -0.00006 -0.00006 1.10499 D38 -3.12948 0.00000 0.00000 -0.00005 -0.00005 -3.12953 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004147 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-3.137280D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.516378 -1.908527 1.286440 2 6 0 0.030875 -0.886138 1.614294 3 8 0 1.294557 -0.922728 2.142057 4 6 0 2.303643 -0.057144 1.592855 5 6 0 6.132807 0.065754 2.375860 6 6 0 4.795217 0.432217 1.724674 7 6 0 3.631016 -0.423048 2.241469 8 6 0 -0.601069 0.487158 1.490969 9 1 0 -1.669315 0.369821 1.304222 10 1 0 -0.438994 1.078521 2.397927 11 1 0 -0.160888 1.038795 0.651708 12 1 0 2.057960 0.996469 1.788626 13 1 0 2.351064 -0.200726 0.504742 14 1 0 3.829125 -1.485829 2.054633 15 1 0 3.532023 -0.307915 3.328732 16 1 0 4.579626 1.494725 1.906532 17 1 0 4.877224 0.318989 0.634410 18 1 0 6.946613 0.689422 1.989781 19 1 0 6.094107 0.201824 3.463320 20 1 0 6.393170 -0.981638 2.182081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205095 0.000000 3 O 2.232346 1.369951 0.000000 4 C 3.387334 2.419332 1.438441 0.000000 5 C 7.021131 6.222512 4.943725 3.910332 0.000000 6 C 5.821012 4.944614 3.776865 2.542596 1.532150 7 C 4.507728 3.683588 2.391360 1.522007 2.552635 8 C 2.405892 1.516742 2.450529 2.957024 6.804828 9 H 2.553517 2.136404 3.340238 4.006245 7.881241 10 H 3.188079 2.166735 2.660012 3.075700 6.649417 11 H 3.035781 2.160721 2.861300 2.856703 6.597735 12 H 3.913874 2.771945 2.095475 1.099448 4.220835 13 H 3.427808 2.661612 2.078051 1.098570 4.227726 14 H 4.433079 3.870431 2.597838 2.140439 2.795988 15 H 4.808583 3.941025 2.606232 2.141279 2.794936 16 H 6.159212 5.142475 4.085490 2.772506 2.162082 17 H 5.871790 5.089166 4.080485 2.771897 2.161773 18 H 7.933491 7.102874 5.879452 4.719331 1.095582 19 H 7.272614 6.431590 5.103532 4.234776 1.096623 20 H 7.028738 6.388295 5.099111 4.233924 1.096526 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.401624 4.393434 0.000000 9 H 6.478491 5.440641 1.090776 0.000000 10 H 5.316761 4.340987 1.094783 1.792243 0.000000 11 H 5.107071 4.363813 1.096550 1.774444 1.768673 12 H 2.795541 2.166702 2.723680 3.810500 2.571529 13 H 2.804057 2.168853 3.187620 4.138616 3.606251 14 H 2.172811 1.097114 4.882316 5.851444 4.991050 15 H 2.171741 1.097815 4.592599 5.622445 4.307851 16 H 1.099307 2.165617 5.294098 6.377887 5.059767 17 H 1.099191 2.164784 5.547401 6.580912 5.652349 18 H 2.182875 3.506297 7.566850 8.649067 7.407103 19 H 2.182449 2.819611 6.985482 8.059817 6.677205 20 H 2.182123 2.818696 7.180138 8.221967 7.139279 11 12 13 14 15 11 H 0.000000 12 H 2.493524 0.000000 13 H 2.804981 1.779759 0.000000 14 H 4.925661 3.060978 2.497662 0.000000 15 H 4.755805 2.499241 3.062854 1.760420 0.000000 16 H 4.924929 2.573122 3.131462 3.077156 2.523814 17 H 5.089302 3.120808 2.582324 2.524463 3.076027 18 H 7.240793 4.902415 4.910883 3.801928 3.800907 19 H 6.908737 4.441457 4.788069 3.156377 2.615764 20 H 7.027082 4.781397 4.445437 2.616253 3.155135 16 17 18 19 20 16 H 0.000000 17 H 1.757616 0.000000 18 H 2.501614 2.501325 0.000000 19 H 2.527615 3.081763 1.770828 0.000000 20 H 3.081760 2.526857 1.770796 1.769631 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4525298 0.7069110 0.6633474 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8269425367 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000120 0.000538 -0.000112 Rot= 1.000000 -0.000077 -0.000008 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317131034 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002078532 -0.000472445 0.004950864 2 6 0.002422039 0.002295577 -0.005649059 3 8 0.000789940 -0.004997295 -0.002230144 4 6 -0.001130994 0.003173536 0.002926624 5 6 -0.000003006 0.000001142 -0.000001092 6 6 0.000003999 0.000000628 0.000000634 7 6 -0.000001602 -0.000000503 0.000002419 8 6 0.000002706 0.000000980 0.000005318 9 1 -0.000001513 -0.000000384 -0.000002200 10 1 0.000001221 -0.000000671 -0.000001670 11 1 -0.000001694 0.000000097 -0.000001818 12 1 -0.000000702 -0.000000187 -0.000000584 13 1 -0.000001763 -0.000000545 -0.000000289 14 1 -0.000000928 0.000000518 -0.000000241 15 1 0.000000397 0.000000163 0.000000401 16 1 -0.000000334 -0.000000158 -0.000000371 17 1 -0.000000427 -0.000000705 -0.000000045 18 1 0.000000689 -0.000000052 0.000000251 19 1 0.000000342 0.000000373 0.000000411 20 1 0.000000162 -0.000000069 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649059 RMS 0.001429386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006558298 RMS 0.000874909 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.83D-08 DEPred=-3.14D-08 R= 9.01D-01 Trust test= 9.01D-01 RLast= 5.53D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00077 0.00226 0.00242 0.00262 0.00323 Eigenvalues --- 0.03551 0.03688 0.04018 0.04159 0.04625 Eigenvalues --- 0.05181 0.05422 0.05468 0.05995 0.06412 Eigenvalues --- 0.06549 0.07978 0.08310 0.10740 0.11196 Eigenvalues --- 0.12811 0.13750 0.13793 0.14513 0.14786 Eigenvalues --- 0.15113 0.16038 0.16601 0.17691 0.18058 Eigenvalues --- 0.20831 0.21403 0.24097 0.26403 0.29107 Eigenvalues --- 0.29509 0.31537 0.33157 0.33892 0.34218 Eigenvalues --- 0.34513 0.34690 0.34789 0.34802 0.34849 Eigenvalues --- 0.34958 0.35021 0.35056 0.35417 0.35606 Eigenvalues --- 0.36959 0.43743 0.900181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.01317278D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81271 0.18729 Iteration 1 RMS(Cart)= 0.00017604 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27730 -0.00000 -0.00000 -0.00000 -0.00000 2.27730 R2 2.58883 -0.00000 -0.00001 0.00001 0.00000 2.58884 R3 2.86623 -0.00000 0.00000 0.00000 0.00000 2.86623 R4 2.71826 -0.00000 -0.00000 -0.00000 -0.00000 2.71826 R5 2.87618 0.00000 0.00000 -0.00000 -0.00000 2.87618 R6 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 R7 2.07600 0.00000 -0.00000 0.00000 0.00000 2.07600 R8 2.89534 -0.00000 0.00000 -0.00001 -0.00001 2.89534 R9 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R10 2.07232 0.00000 -0.00000 0.00000 0.00000 2.07232 R11 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07214 R12 2.89931 0.00000 0.00000 0.00001 0.00001 2.89932 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07717 0.00000 -0.00000 0.00000 0.00000 2.07717 R15 2.07324 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 R16 2.07457 0.00000 0.00000 -0.00000 0.00000 2.07457 R17 2.06127 0.00000 0.00000 0.00001 0.00001 2.06128 R18 2.06884 -0.00000 -0.00000 -0.00001 -0.00001 2.06883 R19 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 A1 2.09559 0.00001 -0.00003 0.00004 0.00000 2.09560 A2 2.16136 -0.00002 0.00003 -0.00003 -0.00000 2.16136 A3 2.02621 -0.00001 0.00000 -0.00000 -0.00000 2.02621 A4 2.07594 -0.00001 -0.00002 -0.00003 -0.00004 2.07590 A5 1.88014 -0.00000 0.00000 0.00000 0.00000 1.88014 A6 1.93042 -0.00000 0.00000 -0.00001 -0.00000 1.93041 A7 1.90689 -0.00000 -0.00001 -0.00000 -0.00001 1.90688 A8 1.92771 0.00000 -0.00000 0.00001 0.00001 1.92772 A9 1.93161 0.00000 0.00001 0.00001 0.00001 1.93162 A10 1.88732 -0.00000 0.00000 -0.00001 -0.00001 1.88731 A11 1.94180 0.00000 -0.00000 0.00001 0.00000 1.94181 A12 1.94011 0.00000 0.00000 0.00000 0.00000 1.94012 A13 1.93976 -0.00000 -0.00000 0.00000 0.00000 1.93976 A14 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88076 A15 1.88084 -0.00000 0.00000 -0.00000 -0.00000 1.88083 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A17 1.96704 0.00000 0.00000 -0.00000 0.00000 1.96705 A18 1.90930 0.00000 -0.00000 0.00001 0.00000 1.90931 A19 1.90900 0.00000 -0.00000 0.00001 0.00000 1.90900 A20 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A21 1.91059 -0.00000 0.00000 -0.00001 -0.00001 1.91058 A22 1.85280 0.00000 -0.00000 0.00000 0.00000 1.85280 A23 1.96515 0.00000 -0.00000 0.00000 0.00000 1.96515 A24 1.89420 -0.00000 0.00000 -0.00001 -0.00001 1.89419 A25 1.89463 0.00000 0.00000 0.00000 0.00001 1.89464 A26 1.92370 0.00000 0.00000 -0.00000 -0.00000 1.92370 A27 1.92150 -0.00000 -0.00000 0.00001 0.00000 1.92151 A28 1.86141 0.00000 -0.00000 0.00000 0.00000 1.86141 A29 1.90134 -0.00000 0.00000 -0.00001 -0.00001 1.90133 A30 1.93910 -0.00000 0.00003 -0.00001 0.00003 1.93913 A31 1.92887 0.00000 -0.00004 0.00003 -0.00001 1.92886 A32 1.92296 0.00000 0.00001 0.00001 0.00002 1.92297 A33 1.89253 -0.00000 -0.00001 -0.00003 -0.00004 1.89249 A34 1.87852 0.00000 0.00001 0.00001 0.00002 1.87854 D1 2.26195 0.00656 0.00000 0.00000 0.00000 2.26195 D2 -0.88706 0.00406 0.00006 -0.00008 -0.00002 -0.88709 D3 0.23915 -0.00130 0.00041 0.00002 0.00042 0.23957 D4 2.36067 -0.00130 0.00044 0.00002 0.00046 2.36112 D5 -1.83841 -0.00130 0.00044 0.00004 0.00049 -1.83792 D6 -2.89471 0.00130 0.00034 0.00010 0.00045 -2.89427 D7 -0.77320 0.00130 0.00038 0.00010 0.00048 -0.77272 D8 1.31091 0.00130 0.00038 0.00013 0.00051 1.31142 D9 -3.02328 -0.00000 0.00017 -0.00027 -0.00010 -3.02339 D10 1.15156 -0.00000 0.00018 -0.00029 -0.00011 1.15146 D11 -0.92398 0.00000 0.00018 -0.00027 -0.00009 -0.92408 D12 3.13449 0.00000 0.00003 -0.00002 0.00002 3.13451 D13 1.00001 0.00000 0.00003 -0.00000 0.00003 1.00003 D14 -1.01669 0.00000 0.00003 -0.00000 0.00003 -1.01666 D15 -1.03867 -0.00000 0.00003 -0.00002 0.00002 -1.03865 D16 3.11004 -0.00000 0.00003 -0.00000 0.00003 3.11007 D17 1.09334 -0.00000 0.00003 -0.00000 0.00003 1.09337 D18 1.05084 0.00000 0.00004 -0.00001 0.00002 1.05087 D19 -1.08364 0.00000 0.00004 -0.00000 0.00003 -1.08360 D20 -3.10033 0.00000 0.00003 -0.00000 0.00003 -3.10030 D21 3.14088 -0.00000 0.00000 -0.00001 -0.00000 3.14088 D22 -1.01124 -0.00000 0.00000 -0.00001 -0.00000 -1.01124 D23 1.01133 0.00000 0.00000 0.00000 0.00000 1.01133 D24 -1.04613 -0.00000 0.00000 -0.00000 -0.00000 -1.04613 D25 1.08494 -0.00000 0.00001 -0.00001 -0.00000 1.08494 D26 3.10751 0.00000 0.00000 0.00000 0.00000 3.10751 D27 1.04485 -0.00000 0.00000 -0.00001 -0.00000 1.04485 D28 -3.10727 -0.00000 0.00000 -0.00001 -0.00000 -3.10727 D29 -1.08470 0.00000 0.00000 0.00000 0.00000 -1.08470 D30 -3.14142 0.00000 0.00001 -0.00000 0.00001 -3.14141 D31 -1.02366 -0.00000 0.00001 -0.00002 -0.00001 -1.02367 D32 1.02500 -0.00000 0.00001 -0.00001 -0.00000 1.02500 D33 1.01200 0.00000 0.00001 -0.00000 0.00000 1.01200 D34 3.12976 -0.00000 0.00001 -0.00002 -0.00001 3.12975 D35 -1.10476 -0.00000 0.00001 -0.00001 -0.00001 -1.10477 D36 -1.01277 0.00000 0.00001 0.00000 0.00001 -1.01276 D37 1.10499 -0.00000 0.00001 -0.00002 -0.00000 1.10499 D38 -3.12953 0.00000 0.00001 -0.00001 -0.00000 -3.12953 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-9.876893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2051 -DE/DX = 0.0 ! ! R2 R(2,3) 1.37 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5167 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.522 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0994 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0948 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0687 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.8366 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.0932 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.9429 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7239 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.6048 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2568 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4499 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6729 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1354 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2571 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1602 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.14 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.76 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7641 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5864 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7032 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3949 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3776 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.527 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4687 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1575 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5948 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5295 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5545 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2197 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0941 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6507 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.939 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1025 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.516 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1772 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.434 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.6313 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 129.6 -DE/DX = 0.0066 ! ! D2 D(8,2,3,4) -50.8249 -DE/DX = 0.0041 ! ! D3 D(1,2,8,9) 13.7024 -DE/DX = -0.0013 ! ! D4 D(1,2,8,10) 135.2564 -DE/DX = -0.0013 ! ! D5 D(1,2,8,11) -105.3332 -DE/DX = -0.0013 ! ! D6 D(3,2,8,9) -165.8549 -DE/DX = 0.0013 ! ! D7 D(3,2,8,10) -44.3009 -DE/DX = 0.0013 ! ! D8 D(3,2,8,11) 75.1095 -DE/DX = 0.0013 ! ! D9 D(2,3,4,7) -173.2214 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.9798 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.9403 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5928 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2961 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2522 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.5112 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.1921 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.6438 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2089 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.0878 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6361 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9592 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9397 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.945 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9386 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1625 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0472 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8656 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0333 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1487 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9902 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6515 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7284 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9832 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3219 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2982 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0274 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3113 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471559 RMS(Int)= 0.00407542 Iteration 2 RMS(Cart)= 0.00015207 RMS(Int)= 0.00407346 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00407346 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407346 Iteration 1 RMS(Cart)= 0.00563037 RMS(Int)= 0.00155773 Iteration 2 RMS(Cart)= 0.00215359 RMS(Int)= 0.00173188 Iteration 3 RMS(Cart)= 0.00082347 RMS(Int)= 0.00187654 Iteration 4 RMS(Cart)= 0.00031484 RMS(Int)= 0.00194043 Iteration 5 RMS(Cart)= 0.00012037 RMS(Int)= 0.00196595 Iteration 6 RMS(Cart)= 0.00004602 RMS(Int)= 0.00197586 Iteration 7 RMS(Cart)= 0.00001759 RMS(Int)= 0.00197967 Iteration 8 RMS(Cart)= 0.00000673 RMS(Int)= 0.00198113 Iteration 9 RMS(Cart)= 0.00000257 RMS(Int)= 0.00198169 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.541922 -1.914950 1.337860 2 6 0 0.029108 -0.891735 1.619608 3 8 0 1.295005 -0.932957 2.141702 4 6 0 2.299299 -0.055696 1.602325 5 6 0 6.131169 0.066480 2.372097 6 6 0 4.789902 0.439141 1.732090 7 6 0 3.630337 -0.427784 2.239822 8 6 0 -0.586943 0.486410 1.472077 9 1 0 -1.659655 0.378723 1.306162 10 1 0 -0.401824 1.098187 2.360943 11 1 0 -0.153956 1.010828 0.611836 12 1 0 2.051239 0.993935 1.815749 13 1 0 2.342800 -0.181868 0.511882 14 1 0 3.830884 -1.486863 2.035341 15 1 0 3.535333 -0.330232 3.329169 16 1 0 4.571847 1.497973 1.931651 17 1 0 4.867895 0.343482 0.639840 18 1 0 6.941560 0.698686 1.992766 19 1 0 6.096403 0.185152 3.461735 20 1 0 6.393899 -0.976913 2.160679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205167 0.000000 3 O 2.232660 1.369954 0.000000 4 C 3.405775 2.419303 1.438444 0.000000 5 C 7.037461 6.222504 4.943727 3.910333 0.000000 6 C 5.841705 4.944597 3.776870 2.542599 1.532149 7 C 4.520281 3.683580 2.391360 1.522010 2.552637 8 C 2.405529 1.516763 2.450455 2.939598 6.791127 9 H 2.551719 2.136407 3.338959 3.993713 7.869603 10 H 3.185172 2.166811 2.655719 3.033647 6.613966 11 H 3.039376 2.160756 2.866755 2.852543 6.594931 12 H 3.926127 2.771865 2.095484 1.099458 4.220844 13 H 3.465174 2.661604 2.078057 1.098580 4.227743 14 H 4.448727 3.870467 2.597847 2.140443 2.795995 15 H 4.806314 3.941002 2.606229 2.141294 2.794948 16 H 6.176671 5.142426 4.085491 2.772511 2.162094 17 H 5.903716 5.089162 4.080494 2.771896 2.161782 18 H 7.953772 7.102863 5.879458 4.719335 1.095586 19 H 7.279329 6.431577 5.103536 4.234786 1.096633 20 H 7.047167 6.388316 5.099119 4.233929 1.096537 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.383336 4.382994 0.000000 9 H 6.463888 5.431960 1.090796 0.000000 10 H 5.271036 4.312956 1.094816 1.792297 0.000000 11 H 5.101327 4.363579 1.096589 1.774478 1.768741 12 H 2.795545 2.166720 2.708449 3.795905 2.515080 13 H 2.804081 2.168871 3.154674 4.118834 3.548314 14 H 2.172825 1.097123 4.871167 5.844496 4.970345 15 H 2.171760 1.097825 4.594437 5.619882 4.298727 16 H 1.099317 2.165630 5.277081 6.362042 5.008146 17 H 1.099201 2.164797 5.519810 6.561565 5.594794 18 H 2.182875 3.506304 7.549472 8.634506 7.363454 19 H 2.182459 2.819617 6.979728 8.052354 6.653746 20 H 2.182133 2.818702 7.165727 8.211436 7.108306 11 12 13 14 15 11 H 0.000000 12 H 2.512484 0.000000 13 H 2.768810 1.779773 0.000000 14 H 4.913632 3.061000 2.497665 0.000000 15 H 4.774222 2.499279 3.062883 1.760437 0.000000 16 H 4.930764 2.573121 3.131495 3.077178 2.523837 17 H 5.066076 3.120802 2.582338 2.524475 3.076053 18 H 7.235382 4.902422 4.910904 3.801939 3.800924 19 H 6.918862 4.441481 4.788097 3.156392 2.615774 20 H 7.016013 4.781414 4.445451 2.616258 3.155149 16 17 18 19 20 16 H 0.000000 17 H 1.757632 0.000000 18 H 2.501626 2.501332 0.000000 19 H 2.527633 3.081784 1.770841 0.000000 20 H 3.081783 2.526872 1.770807 1.769646 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4727156 0.7071805 0.6624111 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8561045107 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007458 -0.032543 0.007826 Rot= 0.999988 0.004764 -0.000423 0.000452 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317763120 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001076811 -0.000250945 0.003979260 2 6 0.001098777 0.001986568 -0.002107059 3 8 0.000498646 -0.005095670 -0.003662612 4 6 -0.000954050 0.003110736 0.002906114 5 6 0.000002301 -0.000000695 0.000002045 6 6 0.000005112 -0.000003948 0.000013514 7 6 -0.000007652 -0.000013208 -0.000003454 8 6 0.000414029 0.000248695 -0.001166665 9 1 0.000077104 -0.000113070 0.000002102 10 1 -0.000059764 -0.000091309 0.000003229 11 1 -0.000126386 0.000241495 0.000018663 12 1 0.000023699 -0.000090627 -0.000027992 13 1 0.000089051 0.000079594 0.000040186 14 1 0.000017892 -0.000000023 0.000018462 15 1 0.000004423 -0.000005990 -0.000008558 16 1 -0.000001369 -0.000006786 -0.000002265 17 1 -0.000000071 0.000001141 -0.000000152 18 1 -0.000003063 -0.000002558 0.000002087 19 1 -0.000000165 -0.000000035 -0.000009564 20 1 -0.000001701 0.000006636 0.000002661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095670 RMS 0.001204427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005845464 RMS 0.000814580 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00077 0.00226 0.00242 0.00262 0.00323 Eigenvalues --- 0.03551 0.03686 0.04018 0.04159 0.04625 Eigenvalues --- 0.05181 0.05422 0.05468 0.05995 0.06412 Eigenvalues --- 0.06549 0.07978 0.08310 0.10740 0.11196 Eigenvalues --- 0.12811 0.13750 0.13791 0.14513 0.14786 Eigenvalues --- 0.15112 0.16038 0.16601 0.17691 0.18059 Eigenvalues --- 0.20833 0.21419 0.24097 0.26405 0.29108 Eigenvalues --- 0.29509 0.31538 0.33156 0.33897 0.34218 Eigenvalues --- 0.34513 0.34690 0.34789 0.34802 0.34849 Eigenvalues --- 0.34958 0.35021 0.35056 0.35422 0.35608 Eigenvalues --- 0.36960 0.43747 0.900191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.44474823D-05 EMin= 7.66492668D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01278326 RMS(Int)= 0.00009632 Iteration 2 RMS(Cart)= 0.00014423 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001657 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27743 -0.00021 0.00000 0.00028 0.00028 2.27771 R2 2.58884 -0.00052 0.00000 -0.00232 -0.00232 2.58652 R3 2.86627 0.00025 0.00000 0.00020 0.00020 2.86646 R4 2.71827 0.00020 0.00000 0.00003 0.00003 2.71829 R5 2.87618 0.00003 0.00000 0.00010 0.00010 2.87629 R6 2.07767 -0.00010 0.00000 -0.00037 -0.00037 2.07731 R7 2.07601 -0.00005 0.00000 -0.00014 -0.00014 2.07587 R8 2.89534 -0.00000 0.00000 0.00005 0.00005 2.89539 R9 2.07036 -0.00000 0.00000 -0.00002 -0.00002 2.07034 R10 2.07234 -0.00001 0.00000 -0.00004 -0.00004 2.07230 R11 2.07215 -0.00001 0.00000 -0.00003 -0.00003 2.07212 R12 2.89933 -0.00001 0.00000 -0.00004 -0.00004 2.89929 R13 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R14 2.07719 0.00000 0.00000 0.00001 0.00001 2.07720 R15 2.07326 -0.00000 0.00000 -0.00002 -0.00002 2.07325 R16 2.07459 -0.00001 0.00000 -0.00006 -0.00006 2.07453 R17 2.06131 -0.00007 0.00000 -0.00021 -0.00021 2.06109 R18 2.06890 -0.00006 0.00000 0.00021 0.00021 2.06911 R19 2.07225 0.00005 0.00000 -0.00020 -0.00020 2.07205 A1 2.09599 -0.00089 0.00000 -0.00324 -0.00333 2.09265 A2 2.16066 0.00014 0.00000 0.00028 0.00019 2.16085 A3 2.02608 0.00071 0.00000 0.00366 0.00357 2.02966 A4 2.07590 0.00071 0.00000 0.00539 0.00539 2.08128 A5 1.88013 -0.00009 0.00000 -0.00071 -0.00071 1.87942 A6 1.93041 0.00001 0.00000 0.00020 0.00020 1.93061 A7 1.90689 0.00012 0.00000 0.00072 0.00072 1.90760 A8 1.92772 0.00002 0.00000 0.00000 0.00000 1.92773 A9 1.93162 -0.00004 0.00000 -0.00008 -0.00008 1.93154 A10 1.88731 -0.00002 0.00000 -0.00012 -0.00012 1.88720 A11 1.94180 0.00000 0.00000 -0.00003 -0.00003 1.94177 A12 1.94012 -0.00000 0.00000 -0.00002 -0.00002 1.94010 A13 1.93976 0.00000 0.00000 -0.00001 -0.00001 1.93975 A14 1.88077 -0.00000 0.00000 0.00002 0.00002 1.88079 A15 1.88084 -0.00000 0.00000 0.00003 0.00003 1.88087 A16 1.87773 -0.00000 0.00000 0.00001 0.00001 1.87775 A17 1.96704 0.00001 0.00000 0.00002 0.00002 1.96705 A18 1.90931 0.00000 0.00000 -0.00001 -0.00001 1.90930 A19 1.90900 -0.00000 0.00000 -0.00004 -0.00004 1.90896 A20 1.91160 -0.00000 0.00000 0.00000 0.00000 1.91161 A21 1.91059 -0.00000 0.00000 0.00006 0.00006 1.91065 A22 1.85280 0.00000 0.00000 -0.00002 -0.00002 1.85277 A23 1.96514 -0.00000 0.00000 -0.00007 -0.00007 1.96507 A24 1.89419 0.00002 0.00000 0.00026 0.00026 1.89445 A25 1.89464 -0.00000 0.00000 -0.00004 -0.00004 1.89460 A26 1.92370 -0.00001 0.00000 0.00001 0.00001 1.92371 A27 1.92151 0.00000 0.00000 -0.00003 -0.00003 1.92148 A28 1.86141 -0.00001 0.00000 -0.00013 -0.00013 1.86128 A29 1.90130 -0.00025 0.00000 -0.00170 -0.00170 1.89961 A30 1.93915 -0.00010 0.00000 0.00058 0.00058 1.93973 A31 1.92885 0.00048 0.00000 0.00161 0.00161 1.93046 A32 1.92297 0.00005 0.00000 -0.00126 -0.00126 1.92171 A33 1.89251 -0.00007 0.00000 0.00117 0.00117 1.89368 A34 1.87854 -0.00009 0.00000 -0.00036 -0.00036 1.87817 D1 2.32478 0.00585 0.00000 0.00000 0.00000 2.32478 D2 -0.84818 0.00456 0.00000 0.02396 0.02393 -0.82425 D3 0.22712 -0.00064 0.00000 -0.00380 -0.00379 0.22334 D4 2.34867 -0.00081 0.00000 -0.00612 -0.00611 2.34255 D5 -1.85038 -0.00068 0.00000 -0.00515 -0.00514 -1.85552 D6 -2.88181 0.00071 0.00000 -0.02868 -0.02869 -2.91050 D7 -0.76027 0.00054 0.00000 -0.03100 -0.03101 -0.79129 D8 1.32387 0.00067 0.00000 -0.03003 -0.03004 1.29383 D9 -3.02339 -0.00001 0.00000 0.00395 0.00395 -3.01943 D10 1.15146 0.00002 0.00000 0.00427 0.00427 1.15573 D11 -0.92408 -0.00004 0.00000 0.00385 0.00385 -0.92023 D12 3.13451 0.00003 0.00000 0.00017 0.00017 3.13467 D13 1.00004 0.00003 0.00000 0.00001 0.00001 1.00005 D14 -1.01667 0.00003 0.00000 0.00005 0.00005 -1.01662 D15 -1.03865 0.00000 0.00000 -0.00003 -0.00003 -1.03868 D16 3.11007 0.00000 0.00000 -0.00019 -0.00019 3.10988 D17 1.09337 0.00000 0.00000 -0.00015 -0.00015 1.09322 D18 1.05087 -0.00003 0.00000 -0.00022 -0.00022 1.05065 D19 -1.08360 -0.00003 0.00000 -0.00038 -0.00038 -1.08398 D20 -3.10030 -0.00004 0.00000 -0.00034 -0.00034 -3.10064 D21 3.14088 0.00000 0.00000 -0.00003 -0.00003 3.14084 D22 -1.01124 0.00000 0.00000 -0.00003 -0.00003 -1.01127 D23 1.01133 -0.00000 0.00000 -0.00009 -0.00009 1.01124 D24 -1.04613 0.00000 0.00000 -0.00004 -0.00004 -1.04617 D25 1.08494 -0.00000 0.00000 -0.00004 -0.00004 1.08490 D26 3.10751 -0.00000 0.00000 -0.00010 -0.00010 3.10741 D27 1.04485 0.00000 0.00000 -0.00004 -0.00004 1.04481 D28 -3.10727 -0.00000 0.00000 -0.00004 -0.00004 -3.10731 D29 -1.08469 -0.00000 0.00000 -0.00010 -0.00010 -1.08480 D30 -3.14141 -0.00001 0.00000 -0.00013 -0.00013 -3.14155 D31 -1.02367 0.00001 0.00000 0.00016 0.00016 -1.02350 D32 1.02501 -0.00000 0.00000 -0.00001 -0.00001 1.02500 D33 1.01200 -0.00001 0.00000 -0.00013 -0.00013 1.01188 D34 3.12975 0.00001 0.00000 0.00017 0.00017 3.12992 D35 -1.10477 -0.00000 0.00000 -0.00000 -0.00000 -1.10477 D36 -1.01276 -0.00001 0.00000 -0.00013 -0.00013 -1.01289 D37 1.10498 0.00001 0.00000 0.00016 0.00016 1.10515 D38 -3.12953 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.056178 0.001800 NO RMS Displacement 0.012807 0.001200 NO Predicted change in Energy=-3.718552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.538228 -1.919036 1.355636 2 6 0 0.027087 -0.891890 1.635223 3 8 0 1.295030 -0.929036 2.149381 4 6 0 2.297771 -0.049291 1.611120 5 6 0 6.132855 0.062601 2.366481 6 6 0 4.789544 0.441195 1.734229 7 6 0 3.630843 -0.427504 2.240847 8 6 0 -0.587759 0.483957 1.462325 9 1 0 -1.656561 0.371263 1.276434 10 1 0 -0.423366 1.104235 2.349510 11 1 0 -0.138648 1.002648 0.607028 12 1 0 2.052093 0.999048 1.832494 13 1 0 2.336912 -0.168062 0.519757 14 1 0 3.829228 -1.485494 2.028808 15 1 0 3.540300 -0.336946 3.331145 16 1 0 4.573699 1.498973 1.941576 17 1 0 4.863156 0.352629 0.641073 18 1 0 6.942554 0.696210 1.988046 19 1 0 6.102543 0.174226 3.456978 20 1 0 6.393330 -0.979726 2.147242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205314 0.000000 3 O 2.229567 1.368728 0.000000 4 C 3.406481 2.422098 1.438459 0.000000 5 C 7.032214 6.223037 4.943179 3.910365 0.000000 6 C 5.839450 4.946504 3.776441 2.542570 1.532175 7 C 4.515465 3.683679 2.390800 1.522065 2.552655 8 C 2.405870 1.516866 2.452242 2.938159 6.794240 9 H 2.549982 2.135171 3.341362 3.990692 7.871370 10 H 3.184517 2.167401 2.669668 3.046379 6.638472 11 H 3.042420 2.161927 2.857568 2.837414 6.581118 12 H 3.930950 2.777626 2.095487 1.099263 4.220746 13 H 3.468578 2.665236 2.078527 1.098505 4.227621 14 H 4.440247 3.868275 2.597373 2.140679 2.795946 15 H 4.800004 3.940403 2.605450 2.141286 2.794916 16 H 6.177209 5.146043 4.085104 2.772394 2.162100 17 H 5.903051 5.091633 4.080341 2.771954 2.161778 18 H 7.949940 7.104240 5.878943 4.719306 1.095576 19 H 7.273048 6.431684 5.102860 4.234790 1.096614 20 H 7.039562 6.387403 5.098552 4.233998 1.096521 6 7 8 9 10 6 C 0.000000 7 C 1.534238 0.000000 8 C 5.384343 4.385597 0.000000 9 H 6.462718 5.433669 1.090684 0.000000 10 H 5.290805 4.335279 1.094928 1.791511 0.000000 11 H 5.086540 4.350146 1.096483 1.775052 1.768511 12 H 2.795442 2.166623 2.714989 3.802292 2.531060 13 H 2.803843 2.168806 3.141221 4.100153 3.547657 14 H 2.172812 1.097115 4.869232 5.840162 4.989399 15 H 2.171694 1.097792 4.605132 5.633006 4.330272 16 H 1.099308 2.165607 5.282101 6.366339 5.029203 17 H 1.099205 2.164828 5.513999 6.550629 5.606334 18 H 2.182867 3.506290 7.551626 8.634625 7.386062 19 H 2.182454 2.819637 6.988185 8.062090 6.684227 20 H 2.182138 2.818695 7.165688 8.208789 7.130999 11 12 13 14 15 11 H 0.000000 12 H 2.510205 0.000000 13 H 2.739813 1.779479 0.000000 14 H 4.894523 3.060997 2.497974 0.000000 15 H 4.769695 2.499119 3.062771 1.760319 0.000000 16 H 4.922761 2.572999 3.131101 3.077157 2.523770 17 H 5.043980 3.120804 2.582198 2.524581 3.076028 18 H 7.221118 4.902297 4.910680 3.801880 3.800876 19 H 6.910931 4.441332 4.787944 3.156311 2.615764 20 H 6.997771 4.781313 4.445450 2.616189 3.155087 16 17 18 19 20 16 H 0.000000 17 H 1.757612 0.000000 18 H 2.501612 2.501256 0.000000 19 H 2.527600 3.081757 1.770832 0.000000 20 H 3.081770 2.526884 1.770805 1.769624 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4659166 0.7075599 0.6623485 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8748861039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001689 -0.014081 0.006940 Rot= 0.999997 0.002247 -0.000327 0.000124 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.317799972 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002098953 -0.000196029 0.004952160 2 6 0.002378013 0.001883235 -0.005586024 3 8 0.000866277 -0.004805750 -0.002343139 4 6 -0.001133441 0.003108789 0.003007963 5 6 -0.000019389 0.000005114 -0.000007333 6 6 0.000022273 0.000000618 0.000002784 7 6 0.000002609 0.000006846 0.000007574 8 6 0.000009304 -0.000006887 -0.000007682 9 1 -0.000007161 -0.000000478 -0.000011209 10 1 0.000010902 -0.000012784 -0.000001413 11 1 -0.000013568 0.000006463 -0.000005647 12 1 -0.000021941 0.000011670 -0.000000708 13 1 0.000007391 0.000002806 -0.000006791 14 1 -0.000003727 0.000000161 -0.000003409 15 1 -0.000001533 -0.000000790 0.000001864 16 1 -0.000001005 -0.000000870 0.000000001 17 1 -0.000000771 -0.000001029 -0.000001480 18 1 0.000002370 -0.000000323 0.000000862 19 1 0.000000655 0.000001087 0.000001280 20 1 0.000001694 -0.000001848 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586024 RMS 0.001406585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006571212 RMS 0.000877008 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-05 DEPred=-3.72D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 1.1852D+00 1.7637D-01 Trust test= 9.91D-01 RLast= 5.88D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00226 0.00241 0.00262 0.00322 Eigenvalues --- 0.03550 0.03636 0.04018 0.04159 0.04625 Eigenvalues --- 0.05182 0.05422 0.05469 0.05991 0.06412 Eigenvalues --- 0.06545 0.07978 0.08310 0.10738 0.11192 Eigenvalues --- 0.12808 0.13748 0.13790 0.14506 0.14771 Eigenvalues --- 0.15110 0.16038 0.16601 0.17702 0.18096 Eigenvalues --- 0.20834 0.21402 0.24119 0.26472 0.29107 Eigenvalues --- 0.29510 0.31539 0.33195 0.33923 0.34250 Eigenvalues --- 0.34536 0.34690 0.34790 0.34803 0.34849 Eigenvalues --- 0.34961 0.35024 0.35058 0.35491 0.35650 Eigenvalues --- 0.36959 0.43746 0.900291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18747166D-07 EMin= 7.79008993D-04 Quartic linear search produced a step of -0.00763. Iteration 1 RMS(Cart)= 0.00359304 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27771 0.00000 -0.00000 0.00001 0.00000 2.27772 R2 2.58652 0.00003 0.00002 0.00001 0.00003 2.58655 R3 2.86646 -0.00001 -0.00000 0.00011 0.00011 2.86657 R4 2.71829 -0.00001 -0.00000 -0.00000 -0.00000 2.71829 R5 2.87629 0.00000 -0.00000 -0.00001 -0.00001 2.87628 R6 2.07731 0.00002 0.00000 0.00001 0.00002 2.07732 R7 2.07587 0.00001 0.00000 0.00003 0.00003 2.07591 R8 2.89539 -0.00002 -0.00000 -0.00006 -0.00006 2.89533 R9 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R10 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R11 2.07212 0.00000 0.00000 0.00001 0.00001 2.07213 R12 2.89929 0.00001 0.00000 0.00001 0.00001 2.89930 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07720 0.00000 -0.00000 0.00000 0.00000 2.07720 R15 2.07325 -0.00000 0.00000 0.00001 0.00001 2.07326 R16 2.07453 0.00000 0.00000 0.00001 0.00001 2.07453 R17 2.06109 0.00001 0.00000 0.00003 0.00003 2.06113 R18 2.06911 -0.00001 -0.00000 -0.00004 -0.00005 2.06907 R19 2.07205 0.00000 0.00000 0.00001 0.00001 2.07206 A1 2.09265 0.00014 0.00003 0.00043 0.00046 2.09311 A2 2.16085 -0.00010 -0.00000 -0.00051 -0.00051 2.16033 A3 2.02966 -0.00005 -0.00003 0.00009 0.00006 2.02972 A4 2.08128 -0.00006 -0.00004 -0.00021 -0.00025 2.08103 A5 1.87942 0.00001 0.00001 0.00008 0.00008 1.87951 A6 1.93061 -0.00002 -0.00000 -0.00006 -0.00006 1.93055 A7 1.90760 0.00000 -0.00001 -0.00007 -0.00007 1.90753 A8 1.92773 0.00001 -0.00000 0.00007 0.00007 1.92779 A9 1.93154 -0.00000 0.00000 0.00001 0.00001 1.93155 A10 1.88720 -0.00000 0.00000 -0.00003 -0.00003 1.88717 A11 1.94177 0.00000 0.00000 0.00002 0.00003 1.94179 A12 1.94010 0.00000 0.00000 -0.00000 -0.00000 1.94010 A13 1.93975 0.00000 0.00000 0.00002 0.00002 1.93977 A14 1.88079 -0.00000 -0.00000 -0.00002 -0.00002 1.88077 A15 1.88087 -0.00000 -0.00000 -0.00002 -0.00002 1.88085 A16 1.87775 -0.00000 -0.00000 -0.00001 -0.00001 1.87774 A17 1.96705 -0.00000 -0.00000 -0.00004 -0.00004 1.96701 A18 1.90930 0.00000 0.00000 0.00001 0.00001 1.90931 A19 1.90896 0.00000 0.00000 0.00003 0.00003 1.90899 A20 1.91161 0.00000 -0.00000 0.00001 0.00001 1.91161 A21 1.91065 0.00000 -0.00000 -0.00002 -0.00002 1.91063 A22 1.85277 -0.00000 0.00000 0.00001 0.00001 1.85278 A23 1.96507 0.00001 0.00000 0.00004 0.00004 1.96511 A24 1.89445 -0.00001 -0.00000 -0.00006 -0.00006 1.89439 A25 1.89460 -0.00000 0.00000 0.00002 0.00002 1.89462 A26 1.92371 -0.00000 -0.00000 -0.00005 -0.00005 1.92366 A27 1.92148 -0.00000 0.00000 0.00004 0.00004 1.92152 A28 1.86128 0.00000 0.00000 0.00001 0.00001 1.86129 A29 1.89961 0.00000 0.00001 -0.00020 -0.00019 1.89941 A30 1.93973 -0.00002 -0.00000 0.00022 0.00022 1.93995 A31 1.93046 0.00002 -0.00001 0.00006 0.00004 1.93050 A32 1.92171 0.00001 0.00001 0.00009 0.00010 1.92181 A33 1.89368 -0.00001 -0.00001 -0.00034 -0.00035 1.89333 A34 1.87817 0.00000 0.00000 0.00017 0.00017 1.87834 D1 2.32478 0.00657 -0.00000 0.00000 -0.00000 2.32478 D2 -0.82425 0.00408 -0.00018 0.00061 0.00042 -0.82382 D3 0.22334 -0.00130 0.00003 0.00411 0.00414 0.22748 D4 2.34255 -0.00130 0.00005 0.00423 0.00428 2.34683 D5 -1.85552 -0.00129 0.00004 0.00463 0.00466 -1.85085 D6 -2.91050 0.00130 0.00022 0.00348 0.00370 -2.90681 D7 -0.79129 0.00130 0.00024 0.00359 0.00383 -0.78745 D8 1.29383 0.00130 0.00023 0.00399 0.00422 1.29805 D9 -3.01943 -0.00001 -0.00003 -0.00531 -0.00534 -3.02477 D10 1.15573 -0.00002 -0.00003 -0.00541 -0.00544 1.15029 D11 -0.92023 -0.00001 -0.00003 -0.00529 -0.00532 -0.92555 D12 3.13467 0.00000 -0.00000 -0.00067 -0.00067 3.13401 D13 1.00005 0.00000 -0.00000 -0.00058 -0.00058 0.99947 D14 -1.01662 0.00001 -0.00000 -0.00057 -0.00057 -1.01719 D15 -1.03868 -0.00000 0.00000 -0.00065 -0.00065 -1.03933 D16 3.10988 -0.00000 0.00000 -0.00057 -0.00056 3.10932 D17 1.09322 -0.00000 0.00000 -0.00055 -0.00055 1.09267 D18 1.05065 -0.00000 0.00000 -0.00064 -0.00063 1.05001 D19 -1.08398 -0.00000 0.00000 -0.00055 -0.00055 -1.08453 D20 -3.10064 -0.00000 0.00000 -0.00054 -0.00054 -3.10118 D21 3.14084 0.00000 0.00000 -0.00007 -0.00006 3.14078 D22 -1.01127 -0.00000 0.00000 -0.00007 -0.00007 -1.01135 D23 1.01124 0.00000 0.00000 -0.00004 -0.00004 1.01120 D24 -1.04617 -0.00000 0.00000 -0.00007 -0.00007 -1.04624 D25 1.08490 -0.00000 0.00000 -0.00008 -0.00008 1.08482 D26 3.10741 0.00000 0.00000 -0.00005 -0.00005 3.10737 D27 1.04481 -0.00000 0.00000 -0.00007 -0.00007 1.04474 D28 -3.10731 -0.00000 0.00000 -0.00008 -0.00008 -3.10739 D29 -1.08480 0.00000 0.00000 -0.00005 -0.00004 -1.08484 D30 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14155 D31 -1.02350 -0.00000 -0.00000 -0.00018 -0.00018 -1.02368 D32 1.02500 -0.00000 0.00000 -0.00018 -0.00018 1.02482 D33 1.01188 0.00000 0.00000 -0.00009 -0.00009 1.01179 D34 3.12992 -0.00000 -0.00000 -0.00017 -0.00017 3.12975 D35 -1.10477 -0.00000 0.00000 -0.00017 -0.00017 -1.10494 D36 -1.01289 0.00000 0.00000 -0.00009 -0.00009 -1.01298 D37 1.10515 -0.00000 -0.00000 -0.00018 -0.00018 1.10497 D38 -3.12954 -0.00000 0.00000 -0.00017 -0.00017 -3.12971 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015435 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-1.860110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.540655 -1.917360 1.351829 2 6 0 0.026752 -0.891984 1.633679 3 8 0 1.295500 -0.932117 2.145661 4 6 0 2.298142 -0.051821 1.608124 5 6 0 6.132136 0.064167 2.368261 6 6 0 4.789416 0.440783 1.733648 7 6 0 3.630727 -0.428072 2.240046 8 6 0 -0.586654 0.485121 1.465259 9 1 0 -1.656556 0.374206 1.284601 10 1 0 -0.416793 1.104417 2.352071 11 1 0 -0.141348 1.003776 0.607948 12 1 0 2.050981 0.996451 1.828200 13 1 0 2.338925 -0.171514 0.516903 14 1 0 3.830194 -1.486197 2.029670 15 1 0 3.538749 -0.336116 3.330110 16 1 0 4.572475 1.498703 1.939122 17 1 0 4.864525 0.350625 0.640725 18 1 0 6.941892 0.697770 1.989933 19 1 0 6.100294 0.177472 3.458543 20 1 0 6.393680 -0.978311 2.150999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205316 0.000000 3 O 2.229874 1.368743 0.000000 4 C 3.406566 2.421929 1.438457 0.000000 5 C 7.034609 6.223307 4.943195 3.910341 0.000000 6 C 5.840914 4.946638 3.776514 2.542609 1.532145 7 C 4.517447 3.683955 2.390869 1.522062 2.552604 8 C 2.405598 1.516922 2.452349 2.937817 6.792257 9 H 2.549712 2.135092 3.341038 3.990715 7.869826 10 H 3.185430 2.167588 2.668712 3.043225 6.631052 11 H 3.040698 2.162010 2.859506 2.840026 6.583173 12 H 3.928588 2.775163 2.095449 1.099271 4.220976 13 H 3.469446 2.666909 2.078486 1.098523 4.227472 14 H 4.444062 3.869892 2.597139 2.140635 2.795927 15 H 4.801611 3.939669 2.605821 2.141300 2.794823 16 H 6.177256 5.145121 4.085353 2.772413 2.162081 17 H 5.904693 5.092552 4.080221 2.772029 2.161776 18 H 7.952018 7.104463 5.878990 4.719330 1.095577 19 H 7.275216 6.431312 5.103027 4.234736 1.096617 20 H 7.043116 6.388493 5.098392 4.233973 1.096526 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 C 5.382948 4.384121 0.000000 9 H 6.461937 5.432484 1.090701 0.000000 10 H 5.284645 4.329375 1.094904 1.791567 0.000000 11 H 5.088870 4.352296 1.096487 1.774845 1.768605 12 H 2.795842 2.166675 2.711145 3.798489 2.525076 13 H 2.803620 2.168824 3.144767 4.105002 3.548214 14 H 2.172784 1.097120 4.869621 5.841288 4.985190 15 H 2.171734 1.097795 4.601202 5.628487 4.321807 16 H 1.099308 2.165620 5.279063 6.363467 5.021831 17 H 1.099205 2.164823 5.514826 6.552834 5.602610 18 H 2.182860 3.506265 7.549802 8.633394 7.378805 19 H 2.182429 2.819606 6.984491 8.058129 6.675023 20 H 2.182126 2.818617 7.164980 8.208913 7.124656 11 12 13 14 15 11 H 0.000000 12 H 2.509059 0.000000 13 H 2.746152 1.779481 0.000000 14 H 4.898408 3.061001 2.498147 0.000000 15 H 4.769549 2.498984 3.062810 1.760332 0.000000 16 H 4.923119 2.573420 3.130667 3.077143 2.523886 17 H 5.048410 3.121413 2.581980 2.524465 3.076051 18 H 7.223282 4.902691 4.910476 3.801836 3.800839 19 H 6.911350 4.441360 4.787790 3.156395 2.615679 20 H 7.001162 4.781518 4.445473 2.616129 3.154892 16 17 18 19 20 16 H 0.000000 17 H 1.757616 0.000000 18 H 2.501642 2.501265 0.000000 19 H 2.527553 3.081754 1.770823 0.000000 20 H 3.081765 2.526917 1.770798 1.769627 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4692269 0.7074613 0.6623304 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8741731804 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000182 0.003615 -0.001215 Rot= 1.000000 -0.000609 0.000032 -0.000018 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317800103 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002014099 -0.000254291 0.005000487 2 6 0.002332629 0.001972262 -0.005658476 3 8 0.000810360 -0.004834753 -0.002377990 4 6 -0.001120895 0.003121230 0.003022149 5 6 -0.000002111 0.000001366 -0.000001192 6 6 0.000004361 0.000000767 0.000000660 7 6 -0.000004513 -0.000003037 0.000003653 8 6 -0.000002833 0.000000782 0.000018139 9 1 -0.000001819 -0.000001594 -0.000001502 10 1 -0.000003128 0.000002398 -0.000003364 11 1 0.000005505 -0.000002425 -0.000003727 12 1 0.000002664 -0.000002067 -0.000001171 13 1 -0.000006597 -0.000002210 0.000001212 14 1 -0.000000915 0.000001119 -0.000000139 15 1 0.000001693 0.000000104 0.000000182 16 1 -0.000000839 -0.000000009 -0.000000158 17 1 -0.000000696 -0.000000700 0.000000291 18 1 0.000000859 0.000000361 0.000000061 19 1 0.000000546 0.000000170 0.000000307 20 1 -0.000000173 0.000000525 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658476 RMS 0.001415946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006569816 RMS 0.000876546 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-07 DEPred=-1.86D-07 R= 7.02D-01 Trust test= 7.02D-01 RLast= 1.39D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00105 0.00226 0.00242 0.00262 0.00324 Eigenvalues --- 0.03545 0.03654 0.04018 0.04158 0.04626 Eigenvalues --- 0.05181 0.05422 0.05469 0.05996 0.06403 Eigenvalues --- 0.06568 0.07980 0.08306 0.10743 0.11168 Eigenvalues --- 0.12806 0.13694 0.13829 0.14522 0.14875 Eigenvalues --- 0.15100 0.16043 0.16601 0.17690 0.18064 Eigenvalues --- 0.20852 0.21361 0.24110 0.26420 0.29110 Eigenvalues --- 0.29517 0.31508 0.32980 0.33885 0.34294 Eigenvalues --- 0.34535 0.34691 0.34799 0.34805 0.34857 Eigenvalues --- 0.34951 0.35028 0.35041 0.35220 0.35578 Eigenvalues --- 0.36996 0.43746 0.900591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.75189063D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77526 0.22474 Iteration 1 RMS(Cart)= 0.00076821 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27772 -0.00000 -0.00000 -0.00001 -0.00001 2.27771 R2 2.58655 -0.00000 -0.00001 0.00002 0.00002 2.58657 R3 2.86657 -0.00000 -0.00002 0.00001 -0.00002 2.86655 R4 2.71829 -0.00001 0.00000 -0.00001 -0.00001 2.71828 R5 2.87628 0.00000 0.00000 -0.00000 -0.00000 2.87628 R6 2.07732 -0.00000 -0.00000 0.00000 -0.00000 2.07732 R7 2.07591 -0.00000 -0.00001 0.00000 -0.00001 2.07590 R8 2.89533 -0.00000 0.00001 -0.00002 -0.00001 2.89533 R9 2.07034 0.00000 -0.00000 0.00000 0.00000 2.07034 R10 2.07230 0.00000 -0.00000 0.00000 0.00000 2.07231 R11 2.07213 -0.00000 -0.00000 0.00000 -0.00000 2.07213 R12 2.89930 0.00000 -0.00000 0.00001 0.00001 2.89931 R13 2.07739 0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07720 -0.00000 -0.00000 0.00000 0.00000 2.07720 R15 2.07326 -0.00000 -0.00000 -0.00000 -0.00000 2.07325 R16 2.07453 -0.00000 -0.00000 0.00000 -0.00000 2.07453 R17 2.06113 0.00000 -0.00001 0.00001 0.00000 2.06113 R18 2.06907 -0.00000 0.00001 -0.00001 0.00000 2.06907 R19 2.07206 0.00000 -0.00000 0.00001 0.00001 2.07207 A1 2.09311 -0.00000 -0.00010 0.00006 -0.00004 2.09307 A2 2.16033 -0.00002 0.00012 -0.00006 0.00006 2.16039 A3 2.02972 0.00000 -0.00001 -0.00000 -0.00002 2.02970 A4 2.08103 -0.00000 0.00006 -0.00007 -0.00002 2.08101 A5 1.87951 -0.00000 -0.00002 0.00001 -0.00001 1.87949 A6 1.93055 0.00000 0.00001 -0.00001 0.00001 1.93056 A7 1.90753 -0.00000 0.00002 -0.00003 -0.00001 1.90752 A8 1.92779 -0.00000 -0.00002 0.00002 0.00000 1.92779 A9 1.93155 0.00001 -0.00000 0.00002 0.00002 1.93157 A10 1.88717 -0.00000 0.00001 -0.00001 -0.00000 1.88717 A11 1.94179 0.00000 -0.00001 0.00001 0.00000 1.94179 A12 1.94010 0.00000 0.00000 0.00001 0.00001 1.94010 A13 1.93977 -0.00000 -0.00000 0.00000 -0.00000 1.93977 A14 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A15 1.88085 -0.00000 0.00000 -0.00001 -0.00000 1.88085 A16 1.87774 -0.00000 0.00000 -0.00001 -0.00000 1.87774 A17 1.96701 0.00000 0.00001 0.00001 0.00001 1.96703 A18 1.90931 -0.00000 -0.00000 0.00001 0.00000 1.90931 A19 1.90899 -0.00000 -0.00001 0.00001 -0.00000 1.90899 A20 1.91161 -0.00000 -0.00000 -0.00001 -0.00001 1.91161 A21 1.91063 -0.00000 0.00000 -0.00001 -0.00001 1.91062 A22 1.85278 0.00000 -0.00000 0.00000 0.00000 1.85278 A23 1.96511 -0.00000 -0.00001 -0.00000 -0.00001 1.96510 A24 1.89439 -0.00000 0.00001 -0.00002 -0.00001 1.89438 A25 1.89462 0.00000 -0.00000 0.00002 0.00001 1.89463 A26 1.92366 0.00000 0.00001 -0.00000 0.00001 1.92367 A27 1.92152 -0.00000 -0.00001 0.00001 -0.00000 1.92152 A28 1.86129 -0.00000 -0.00000 0.00000 0.00000 1.86129 A29 1.89941 -0.00000 0.00004 -0.00002 0.00003 1.89944 A30 1.93995 0.00001 -0.00005 0.00002 -0.00003 1.93992 A31 1.93050 -0.00001 -0.00001 -0.00001 -0.00002 1.93049 A32 1.92181 -0.00000 -0.00002 0.00002 0.00000 1.92182 A33 1.89333 0.00000 0.00008 -0.00002 0.00006 1.89339 A34 1.87834 0.00000 -0.00004 0.00000 -0.00004 1.87831 D1 2.32478 0.00657 0.00000 0.00000 0.00000 2.32478 D2 -0.82382 0.00407 -0.00010 -0.00005 -0.00014 -0.82397 D3 0.22748 -0.00131 -0.00093 -0.00010 -0.00103 0.22645 D4 2.34683 -0.00130 -0.00096 -0.00007 -0.00103 2.34581 D5 -1.85085 -0.00130 -0.00105 -0.00005 -0.00110 -1.85195 D6 -2.90681 0.00130 -0.00083 -0.00004 -0.00087 -2.90768 D7 -0.78745 0.00130 -0.00086 -0.00001 -0.00087 -0.78833 D8 1.29805 0.00130 -0.00095 0.00000 -0.00095 1.29710 D9 -3.02477 0.00000 0.00120 -0.00007 0.00113 -3.02365 D10 1.15029 0.00000 0.00122 -0.00009 0.00113 1.15142 D11 -0.92555 0.00000 0.00120 -0.00006 0.00114 -0.92442 D12 3.13401 -0.00000 0.00015 0.00001 0.00016 3.13417 D13 0.99947 -0.00000 0.00013 0.00003 0.00016 0.99963 D14 -1.01719 -0.00000 0.00013 0.00003 0.00016 -1.01703 D15 -1.03933 0.00000 0.00015 0.00001 0.00016 -1.03917 D16 3.10932 0.00000 0.00013 0.00003 0.00016 3.10948 D17 1.09267 -0.00000 0.00012 0.00003 0.00016 1.09282 D18 1.05001 0.00000 0.00014 0.00003 0.00017 1.05018 D19 -1.08453 0.00000 0.00012 0.00005 0.00017 -1.08436 D20 -3.10118 0.00000 0.00012 0.00005 0.00017 -3.10102 D21 3.14078 -0.00000 0.00001 -0.00001 0.00000 3.14078 D22 -1.01135 -0.00000 0.00002 -0.00001 0.00000 -1.01134 D23 1.01120 0.00000 0.00001 -0.00000 0.00001 1.01120 D24 -1.04624 0.00000 0.00002 -0.00001 0.00001 -1.04623 D25 1.08482 0.00000 0.00002 -0.00001 0.00001 1.08483 D26 3.10737 0.00000 0.00001 -0.00000 0.00001 3.10738 D27 1.04474 -0.00000 0.00002 -0.00001 0.00000 1.04474 D28 -3.10739 -0.00000 0.00002 -0.00001 0.00001 -3.10738 D29 -1.08484 0.00000 0.00001 -0.00000 0.00001 -1.08484 D30 3.14155 0.00000 0.00002 0.00002 0.00004 3.14159 D31 -1.02368 -0.00000 0.00004 -0.00001 0.00003 -1.02366 D32 1.02482 -0.00000 0.00004 -0.00001 0.00003 1.02486 D33 1.01179 0.00000 0.00002 0.00001 0.00003 1.01182 D34 3.12975 -0.00000 0.00004 -0.00002 0.00002 3.12976 D35 -1.10494 -0.00000 0.00004 -0.00001 0.00002 -1.10491 D36 -1.01298 0.00000 0.00002 0.00002 0.00004 -1.01294 D37 1.10497 -0.00000 0.00004 -0.00001 0.00003 1.10500 D38 -3.12971 0.00000 0.00004 -0.00000 0.00003 -3.12967 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003528 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-1.804414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.540205 -1.917660 1.352590 2 6 0 0.026839 -0.891964 1.633993 3 8 0 1.295402 -0.931508 2.146500 4 6 0 2.298051 -0.051341 1.608780 5 6 0 6.132280 0.063871 2.367859 6 6 0 4.789423 0.440874 1.733776 7 6 0 3.630747 -0.427969 2.240243 8 6 0 -0.586834 0.484899 1.464649 9 1 0 -1.656486 0.373620 1.282734 10 1 0 -0.418221 1.104353 2.351589 11 1 0 -0.140620 1.003602 0.607833 12 1 0 2.051179 0.996950 1.829087 13 1 0 2.338456 -0.170885 0.517532 14 1 0 3.829995 -1.486060 2.029503 15 1 0 3.539086 -0.336314 3.330358 16 1 0 4.572691 1.498760 1.939643 17 1 0 4.864187 0.351042 0.640802 18 1 0 6.942013 0.697477 1.989485 19 1 0 6.100791 0.176830 3.458188 20 1 0 6.393609 -0.978575 2.150187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205312 0.000000 3 O 2.229852 1.368751 0.000000 4 C 3.406535 2.421919 1.438451 0.000000 5 C 7.034151 6.223230 4.943194 3.910343 0.000000 6 C 5.840626 4.946577 3.776501 2.542603 1.532142 7 C 4.517073 3.683882 2.390853 1.522062 2.552618 8 C 2.405622 1.516912 2.452334 2.937837 6.792609 9 H 2.549692 2.135104 3.341121 3.990647 7.870090 10 H 3.185191 2.167558 2.668950 3.043933 6.632641 11 H 3.041069 2.161994 2.859075 2.839352 6.582558 12 H 3.929029 2.775610 2.095448 1.099271 4.220936 13 H 3.469183 2.666461 2.078472 1.098520 4.227519 14 H 4.443325 3.869545 2.597187 2.140626 2.795941 15 H 4.801337 3.939833 2.605743 2.141310 2.794854 16 H 6.177237 5.145265 4.085293 2.772412 2.162081 17 H 5.904329 5.092292 4.080232 2.771994 2.161771 18 H 7.951613 7.104388 5.878985 4.719327 1.095578 19 H 7.274837 6.431400 5.103009 4.234761 1.096617 20 H 7.042430 6.388249 5.098426 4.233967 1.096525 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.383169 4.384389 0.000000 9 H 6.462020 5.432698 1.090702 0.000000 10 H 5.285967 4.330652 1.094905 1.791570 0.000000 11 H 5.088196 4.351709 1.096491 1.774885 1.768586 12 H 2.795762 2.166675 2.711849 3.799187 2.526357 13 H 2.803700 2.168834 3.143947 4.103850 3.548135 14 H 2.172793 1.097118 4.869509 5.841023 4.986113 15 H 2.171736 1.097795 4.602008 5.629453 4.323631 16 H 1.099308 2.165618 5.279605 6.363970 5.023391 17 H 1.099205 2.164820 5.514551 6.552234 5.603401 18 H 2.182859 3.506278 7.550111 8.633572 7.380359 19 H 2.182431 2.819626 6.985230 8.058950 6.677004 20 H 2.182120 2.818631 7.165075 8.208833 7.126021 11 12 13 14 15 11 H 0.000000 12 H 2.509081 0.000000 13 H 2.744703 1.779479 0.000000 14 H 4.897484 3.060996 2.498085 0.000000 15 H 4.769461 2.499055 3.062820 1.760332 0.000000 16 H 4.922825 2.573336 3.130801 3.077145 2.523871 17 H 5.047279 3.121256 2.582038 2.524478 3.076047 18 H 7.222629 4.902619 4.910543 3.801854 3.800865 19 H 6.911099 4.441388 4.787852 3.156399 2.615720 20 H 7.000288 4.781476 4.445468 2.616146 3.154934 16 17 18 19 20 16 H 0.000000 17 H 1.757616 0.000000 18 H 2.501644 2.501264 0.000000 19 H 2.527562 3.081754 1.770823 0.000000 20 H 3.081762 2.526907 1.770797 1.769624 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4686152 0.7074837 0.6623377 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8748732042 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000029 -0.000729 0.000270 Rot= 1.000000 0.000125 -0.000007 0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317800120 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002022100 -0.000251114 0.004989928 2 6 0.002335347 0.001963103 -0.005632325 3 8 0.000808576 -0.004834183 -0.002375828 4 6 -0.001122082 0.003121431 0.003018053 5 6 -0.000000781 0.000000284 -0.000000294 6 6 0.000001250 0.000000350 -0.000000111 7 6 -0.000000662 -0.000000419 0.000000633 8 6 0.000000343 0.000000326 0.000001055 9 1 0.000000129 -0.000000390 -0.000000392 10 1 -0.000000188 0.000000007 -0.000000623 11 1 0.000000070 -0.000000641 -0.000000853 12 1 -0.000000496 0.000000022 -0.000000331 13 1 0.000000636 0.000000162 0.000000168 14 1 0.000000179 -0.000000081 0.000000495 15 1 -0.000000016 0.000000627 -0.000000269 16 1 -0.000000583 -0.000000041 -0.000000239 17 1 -0.000000050 -0.000000219 -0.000000025 18 1 0.000000120 0.000000153 0.000000195 19 1 0.000000107 0.000000532 0.000000267 20 1 0.000000199 0.000000092 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632325 RMS 0.001413393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006567910 RMS 0.000876295 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-08 DEPred=-1.80D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.14D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00110 0.00226 0.00242 0.00263 0.00321 Eigenvalues --- 0.03546 0.03643 0.04018 0.04158 0.04625 Eigenvalues --- 0.05183 0.05422 0.05469 0.05991 0.06388 Eigenvalues --- 0.06564 0.07974 0.08299 0.10759 0.11162 Eigenvalues --- 0.12802 0.13731 0.13928 0.14516 0.14702 Eigenvalues --- 0.15101 0.16042 0.16599 0.17691 0.18148 Eigenvalues --- 0.20808 0.21337 0.24087 0.26390 0.29103 Eigenvalues --- 0.29508 0.31506 0.33002 0.33859 0.34245 Eigenvalues --- 0.34515 0.34690 0.34796 0.34803 0.34855 Eigenvalues --- 0.34954 0.35027 0.35051 0.35237 0.35577 Eigenvalues --- 0.36989 0.43741 0.900391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.99326759D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.96155 0.03845 0.00000 Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27771 -0.00000 0.00000 -0.00000 0.00000 2.27771 R2 2.58657 -0.00000 -0.00000 -0.00000 -0.00000 2.58656 R3 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R4 2.71828 -0.00000 0.00000 -0.00000 -0.00000 2.71828 R5 2.87628 0.00000 0.00000 0.00000 0.00000 2.87628 R6 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 R7 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 R8 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R9 2.07034 0.00000 -0.00000 0.00000 0.00000 2.07034 R10 2.07231 0.00000 -0.00000 0.00000 0.00000 2.07231 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89931 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R14 2.07720 0.00000 -0.00000 0.00000 0.00000 2.07720 R15 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R16 2.07453 -0.00000 0.00000 -0.00000 -0.00000 2.07453 R17 2.06113 -0.00000 -0.00000 0.00000 0.00000 2.06113 R18 2.06907 -0.00000 -0.00000 -0.00000 -0.00000 2.06907 R19 2.07207 0.00000 -0.00000 0.00000 0.00000 2.07207 A1 2.09307 0.00001 0.00000 -0.00001 -0.00001 2.09306 A2 2.16039 -0.00002 -0.00000 0.00001 0.00001 2.16040 A3 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A4 2.08101 0.00000 0.00000 0.00001 0.00001 2.08102 A5 1.87949 -0.00000 0.00000 -0.00000 -0.00000 1.87949 A6 1.93056 -0.00000 -0.00000 -0.00000 -0.00000 1.93056 A7 1.90752 0.00000 0.00000 0.00001 0.00001 1.90752 A8 1.92779 0.00000 -0.00000 0.00000 0.00000 1.92780 A9 1.93157 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A10 1.88717 -0.00000 0.00000 -0.00000 -0.00000 1.88717 A11 1.94179 0.00000 -0.00000 0.00000 0.00000 1.94180 A12 1.94010 0.00000 -0.00000 0.00000 0.00000 1.94010 A13 1.93977 0.00000 0.00000 0.00000 0.00000 1.93977 A14 1.88077 -0.00000 0.00000 -0.00000 -0.00000 1.88077 A15 1.88085 -0.00000 0.00000 -0.00000 -0.00000 1.88084 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A17 1.96703 -0.00000 -0.00000 0.00000 0.00000 1.96703 A18 1.90931 0.00000 -0.00000 0.00000 0.00000 1.90931 A19 1.90899 0.00000 0.00000 0.00000 0.00000 1.90899 A20 1.91161 -0.00000 0.00000 -0.00001 -0.00000 1.91160 A21 1.91062 0.00000 0.00000 -0.00000 -0.00000 1.91062 A22 1.85278 0.00000 -0.00000 0.00000 0.00000 1.85278 A23 1.96510 -0.00000 0.00000 -0.00000 -0.00000 1.96510 A24 1.89438 0.00000 0.00000 0.00000 0.00000 1.89438 A25 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A26 1.92367 -0.00000 -0.00000 0.00000 0.00000 1.92367 A27 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A28 1.86129 0.00000 -0.00000 0.00000 0.00000 1.86129 A29 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A30 1.93992 0.00000 0.00000 0.00001 0.00001 1.93992 A31 1.93049 -0.00000 0.00000 -0.00001 -0.00001 1.93048 A32 1.92182 0.00000 -0.00000 0.00000 0.00000 1.92182 A33 1.89339 0.00000 -0.00000 -0.00000 -0.00000 1.89338 A34 1.87831 0.00000 0.00000 0.00000 0.00000 1.87831 D1 2.32478 0.00657 -0.00000 0.00000 0.00000 2.32478 D2 -0.82397 0.00407 0.00001 -0.00000 -0.00000 -0.82397 D3 0.22645 -0.00130 0.00004 0.00000 0.00004 0.22650 D4 2.34581 -0.00130 0.00004 0.00001 0.00005 2.34586 D5 -1.85195 -0.00130 0.00004 0.00001 0.00006 -1.85190 D6 -2.90768 0.00130 0.00003 0.00001 0.00005 -2.90763 D7 -0.78833 0.00130 0.00003 0.00002 0.00005 -0.78827 D8 1.29710 0.00130 0.00004 0.00002 0.00006 1.29716 D9 -3.02365 0.00000 -0.00004 0.00003 -0.00002 -3.02366 D10 1.15142 -0.00000 -0.00004 0.00002 -0.00002 1.15141 D11 -0.92442 -0.00000 -0.00004 0.00003 -0.00002 -0.92443 D12 3.13417 0.00000 -0.00001 -0.00000 -0.00001 3.13416 D13 0.99963 0.00000 -0.00001 -0.00001 -0.00001 0.99962 D14 -1.01703 0.00000 -0.00001 -0.00001 -0.00001 -1.01704 D15 -1.03917 -0.00000 -0.00001 -0.00001 -0.00001 -1.03918 D16 3.10948 -0.00000 -0.00001 -0.00001 -0.00001 3.10946 D17 1.09282 -0.00000 -0.00001 -0.00001 -0.00002 1.09280 D18 1.05018 -0.00000 -0.00001 -0.00001 -0.00002 1.05016 D19 -1.08436 -0.00000 -0.00001 -0.00001 -0.00002 -1.08438 D20 -3.10102 -0.00000 -0.00001 -0.00001 -0.00002 -3.10103 D21 3.14078 0.00000 -0.00000 0.00001 0.00001 3.14079 D22 -1.01134 -0.00000 -0.00000 0.00000 0.00000 -1.01134 D23 1.01120 0.00000 -0.00000 0.00001 0.00000 1.01121 D24 -1.04623 0.00000 -0.00000 0.00001 0.00001 -1.04623 D25 1.08483 -0.00000 -0.00000 0.00000 0.00000 1.08483 D26 3.10738 0.00000 -0.00000 0.00000 0.00000 3.10738 D27 1.04474 0.00000 -0.00000 0.00001 0.00001 1.04475 D28 -3.10738 -0.00000 -0.00000 0.00000 0.00000 -3.10738 D29 -1.08484 0.00000 -0.00000 0.00000 0.00000 -1.08483 D30 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D31 -1.02366 0.00000 -0.00000 0.00001 0.00001 -1.02365 D32 1.02486 0.00000 -0.00000 0.00001 0.00001 1.02486 D33 1.01182 -0.00000 -0.00000 0.00001 0.00001 1.01183 D34 3.12976 -0.00000 -0.00000 0.00001 0.00001 3.12977 D35 -1.10491 -0.00000 -0.00000 0.00001 0.00001 -1.10490 D36 -1.01294 0.00000 -0.00000 0.00001 0.00001 -1.01293 D37 1.10500 0.00000 -0.00000 0.00001 0.00001 1.10501 D38 -3.12967 0.00000 -0.00000 0.00001 0.00001 -3.12966 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.728827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2053 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3688 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5169 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4385 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5221 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0993 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0985 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0949 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0965 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.924 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.7813 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.2932 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.2332 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.687 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.6129 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2927 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4545 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6705 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1269 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2566 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1597 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1404 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7603 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7645 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5863 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7024 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3954 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3772 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5269 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4705 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1565 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5921 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5401 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5543 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2179 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0948 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.644 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.8299 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1489 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.6088 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.1119 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.4832 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.6192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 133.2001 -DE/DX = 0.0066 ! ! D2 D(8,2,3,4) -47.2098 -DE/DX = 0.0041 ! ! D3 D(1,2,8,9) 12.9748 -DE/DX = -0.0013 ! ! D4 D(1,2,8,10) 134.4048 -DE/DX = -0.0013 ! ! D5 D(1,2,8,11) -106.1091 -DE/DX = -0.0013 ! ! D6 D(3,2,8,9) -166.5978 -DE/DX = 0.0013 ! ! D7 D(3,2,8,10) -45.1679 -DE/DX = 0.0013 ! ! D8 D(3,2,8,11) 74.3183 -DE/DX = 0.0013 ! ! D9 D(2,3,4,7) -173.2421 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.9717 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.9651 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5745 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2744 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2716 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.5399 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.16 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.614 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.1709 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.1292 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6752 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9535 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9457 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9377 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9447 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1561 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0396 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8593 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0399 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1565 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -180.0003 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6512 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7199 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9731 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3222 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3067 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0372 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3119 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01472001 RMS(Int)= 0.00407617 Iteration 2 RMS(Cart)= 0.00015195 RMS(Int)= 0.00407420 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00407420 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407420 Iteration 1 RMS(Cart)= 0.00563416 RMS(Int)= 0.00155867 Iteration 2 RMS(Cart)= 0.00215586 RMS(Int)= 0.00173295 Iteration 3 RMS(Cart)= 0.00082466 RMS(Int)= 0.00187778 Iteration 4 RMS(Cart)= 0.00031542 RMS(Int)= 0.00194177 Iteration 5 RMS(Cart)= 0.00012064 RMS(Int)= 0.00196734 Iteration 6 RMS(Cart)= 0.00004614 RMS(Int)= 0.00197728 Iteration 7 RMS(Cart)= 0.00001765 RMS(Int)= 0.00198110 Iteration 8 RMS(Cart)= 0.00000675 RMS(Int)= 0.00198257 Iteration 9 RMS(Cart)= 0.00000258 RMS(Int)= 0.00198313 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00198334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.564963 -1.921545 1.404673 2 6 0 0.025102 -0.897003 1.639387 3 8 0 1.295842 -0.941094 2.146101 4 6 0 2.293844 -0.049601 1.618477 5 6 0 6.130780 0.064425 2.363944 6 6 0 4.784321 0.447663 1.741333 7 6 0 3.630130 -0.432445 2.238523 8 6 0 -0.573283 0.483365 1.445490 9 1 0 -1.647209 0.381973 1.284030 10 1 0 -0.381763 1.122499 2.313663 11 1 0 -0.134731 0.974435 0.568622 12 1 0 2.044932 0.994345 1.856465 13 1 0 2.330176 -0.151617 0.525299 14 1 0 3.831476 -1.486482 2.010147 15 1 0 3.542622 -0.358426 3.330328 16 1 0 4.565470 1.501520 1.964914 17 1 0 4.854909 0.375474 0.646765 18 1 0 6.937205 0.706293 1.992483 19 1 0 6.103390 0.159899 3.456064 20 1 0 6.394134 -0.973678 2.128624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205386 0.000000 3 O 2.230156 1.368752 0.000000 4 C 3.423838 2.421924 1.438456 0.000000 5 C 7.049628 6.223233 4.943192 3.910345 0.000000 6 C 5.860147 4.946582 3.776502 2.542604 1.532145 7 C 4.528966 3.683884 2.390850 1.522066 2.552619 8 C 2.405271 1.516930 2.452257 2.921369 6.779641 9 H 2.547941 2.135107 3.339943 3.978695 7.859018 10 H 3.182143 2.167620 2.664742 3.002661 6.598126 11 H 3.044796 2.162028 2.864302 2.837045 6.580876 12 H 3.939300 2.775614 2.095459 1.099281 4.220953 13 H 3.505393 2.666488 2.078490 1.098529 4.227514 14 H 4.459210 3.869552 2.597186 2.140641 2.795940 15 H 4.798307 3.939834 2.605747 2.141320 2.794863 16 H 6.192947 5.145272 4.085298 2.772414 2.162097 17 H 5.935127 5.092301 4.080235 2.771997 2.161783 18 H 7.970796 7.104393 5.878985 4.719328 1.095582 19 H 7.280629 6.431403 5.103010 4.234767 1.096627 20 H 7.060566 6.388255 5.098427 4.233976 1.096535 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.365885 4.374504 0.000000 9 H 6.448102 5.424448 1.090718 0.000000 10 H 5.241315 4.303345 1.094942 1.791614 0.000000 11 H 5.084271 4.352247 1.096529 1.774940 1.768648 12 H 2.795777 2.166691 2.699083 3.786105 2.472711 13 H 2.803694 2.168843 3.111275 4.084114 3.489446 14 H 2.172807 1.097128 4.858090 5.833898 4.964906 15 H 2.171750 1.097804 4.604553 5.627600 4.315964 16 H 1.099317 2.165628 5.264336 6.349360 4.973972 17 H 1.099215 2.164835 5.487702 6.533275 5.546109 18 H 2.182860 3.506281 7.533680 8.619702 7.337825 19 H 2.182442 2.819627 6.980330 8.052257 6.654990 20 H 2.182133 2.818640 7.150843 8.198435 7.095138 11 12 13 14 15 11 H 0.000000 12 H 2.531771 0.000000 13 H 2.710284 1.779493 0.000000 14 H 4.885172 3.061023 2.498107 0.000000 15 H 4.788159 2.499067 3.062839 1.760348 0.000000 16 H 4.931464 2.573345 3.130797 3.077166 2.523881 17 H 5.026068 3.121273 2.582025 2.524501 3.076071 18 H 7.218834 4.902634 4.910535 3.801859 3.800875 19 H 6.922062 4.441408 4.787856 3.156397 2.615722 20 H 6.989623 4.781501 4.445469 2.616146 3.154956 16 17 18 19 20 16 H 0.000000 17 H 1.757632 0.000000 18 H 2.501654 2.501271 0.000000 19 H 2.527583 3.081775 1.770836 0.000000 20 H 3.081789 2.526922 1.770809 1.769639 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4892814 0.7077320 0.6614351 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9047661491 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.007225 -0.031951 0.007823 Rot= 0.999988 0.004801 -0.000418 0.000493 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318426852 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001014221 -0.000087161 0.003931049 2 6 0.001026961 0.001780408 -0.002047233 3 8 0.000498082 -0.004847574 -0.003718075 4 6 -0.000914250 0.002968722 0.002927769 5 6 0.000002705 -0.000000324 0.000002862 6 6 0.000004351 -0.000004435 0.000012025 7 6 -0.000006709 -0.000010437 0.000001711 8 6 0.000381471 0.000183288 -0.001140067 9 1 0.000073928 -0.000109070 0.000001440 10 1 -0.000075001 -0.000094745 -0.000002422 11 1 -0.000105374 0.000241735 0.000016359 12 1 0.000016856 -0.000096548 -0.000028270 13 1 0.000093109 0.000083933 0.000042685 14 1 0.000018351 -0.000000466 0.000016386 15 1 0.000006107 -0.000006745 -0.000009225 16 1 -0.000000878 -0.000006506 -0.000001984 17 1 -0.000000475 0.000001457 0.000000413 18 1 -0.000003023 -0.000002410 0.000001939 19 1 -0.000000275 0.000000169 -0.000009753 20 1 -0.000001713 0.000006711 0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847574 RMS 0.001171232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005727328 RMS 0.000798763 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00110 0.00226 0.00242 0.00263 0.00321 Eigenvalues --- 0.03546 0.03642 0.04018 0.04158 0.04625 Eigenvalues --- 0.05183 0.05422 0.05469 0.05991 0.06388 Eigenvalues --- 0.06563 0.07974 0.08299 0.10759 0.11162 Eigenvalues --- 0.12802 0.13728 0.13928 0.14516 0.14702 Eigenvalues --- 0.15101 0.16041 0.16599 0.17692 0.18149 Eigenvalues --- 0.20807 0.21348 0.24086 0.26390 0.29103 Eigenvalues --- 0.29508 0.31507 0.32999 0.33861 0.34243 Eigenvalues --- 0.34514 0.34690 0.34796 0.34803 0.34855 Eigenvalues --- 0.34954 0.35027 0.35052 0.35238 0.35577 Eigenvalues --- 0.36991 0.43746 0.900391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.32607322D-05 EMin= 1.09633893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01156304 RMS(Int)= 0.00009957 Iteration 2 RMS(Cart)= 0.00014923 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001552 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27785 -0.00019 0.00000 0.00027 0.00027 2.27812 R2 2.58657 -0.00049 0.00000 -0.00209 -0.00209 2.58448 R3 2.86658 0.00024 0.00000 0.00016 0.00016 2.86675 R4 2.71829 0.00019 0.00000 -0.00002 -0.00002 2.71827 R5 2.87629 0.00003 0.00000 0.00011 0.00011 2.87639 R6 2.07734 -0.00010 0.00000 -0.00036 -0.00036 2.07698 R7 2.07592 -0.00005 0.00000 -0.00011 -0.00011 2.07581 R8 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89534 R9 2.07035 -0.00000 0.00000 -0.00002 -0.00002 2.07033 R10 2.07232 -0.00001 0.00000 -0.00004 -0.00004 2.07229 R11 2.07215 -0.00001 0.00000 -0.00003 -0.00003 2.07213 R12 2.89932 -0.00001 0.00000 -0.00003 -0.00003 2.89929 R13 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R14 2.07722 -0.00000 0.00000 0.00001 0.00001 2.07722 R15 2.07327 0.00000 0.00000 -0.00001 -0.00001 2.07326 R16 2.07455 -0.00001 0.00000 -0.00005 -0.00005 2.07450 R17 2.06116 -0.00006 0.00000 -0.00019 -0.00019 2.06097 R18 2.06914 -0.00007 0.00000 0.00021 0.00021 2.06935 R19 2.07214 0.00005 0.00000 -0.00024 -0.00024 2.07190 A1 2.09345 -0.00089 0.00000 -0.00294 -0.00303 2.09042 A2 2.15971 0.00013 0.00000 0.00008 -0.00000 2.15971 A3 2.02958 0.00072 0.00000 0.00354 0.00346 2.03303 A4 2.08101 0.00075 0.00000 0.00534 0.00534 2.08635 A5 1.87948 -0.00008 0.00000 -0.00060 -0.00060 1.87888 A6 1.93056 -0.00000 0.00000 0.00007 0.00007 1.93063 A7 1.90753 0.00012 0.00000 0.00071 0.00071 1.90824 A8 1.92780 0.00002 0.00000 0.00002 0.00002 1.92782 A9 1.93156 -0.00004 0.00000 -0.00005 -0.00005 1.93151 A10 1.88717 -0.00002 0.00000 -0.00013 -0.00013 1.88704 A11 1.94179 0.00000 0.00000 -0.00002 -0.00002 1.94177 A12 1.94010 -0.00000 0.00000 -0.00002 -0.00002 1.94008 A13 1.93977 0.00000 0.00000 -0.00001 -0.00001 1.93976 A14 1.88077 -0.00000 0.00000 0.00002 0.00002 1.88080 A15 1.88085 -0.00000 0.00000 0.00002 0.00002 1.88086 A16 1.87773 0.00000 0.00000 0.00001 0.00001 1.87775 A17 1.96702 0.00001 0.00000 -0.00001 -0.00001 1.96701 A18 1.90932 -0.00000 0.00000 -0.00004 -0.00004 1.90928 A19 1.90899 -0.00000 0.00000 -0.00002 -0.00002 1.90897 A20 1.91160 -0.00000 0.00000 0.00005 0.00005 1.91165 A21 1.91063 -0.00000 0.00000 0.00004 0.00004 1.91066 A22 1.85278 0.00000 0.00000 -0.00002 -0.00002 1.85276 A23 1.96509 -0.00000 0.00000 -0.00003 -0.00003 1.96506 A24 1.89439 0.00002 0.00000 0.00015 0.00015 1.89454 A25 1.89463 0.00000 0.00000 0.00001 0.00001 1.89464 A26 1.92367 -0.00001 0.00000 -0.00003 -0.00003 1.92363 A27 1.92152 -0.00000 0.00000 0.00002 0.00002 1.92154 A28 1.86129 -0.00001 0.00000 -0.00012 -0.00012 1.86117 A29 1.89941 -0.00024 0.00000 -0.00161 -0.00161 1.89780 A30 1.93994 -0.00009 0.00000 0.00010 0.00009 1.94004 A31 1.93047 0.00046 0.00000 0.00208 0.00208 1.93256 A32 1.92182 0.00004 0.00000 -0.00126 -0.00126 1.92055 A33 1.89341 -0.00006 0.00000 0.00126 0.00126 1.89466 A34 1.87831 -0.00009 0.00000 -0.00052 -0.00052 1.87779 D1 2.38761 0.00573 0.00000 0.00000 0.00000 2.38761 D2 -0.78504 0.00447 0.00000 0.02325 0.02322 -0.76181 D3 0.21405 -0.00064 0.00000 -0.00795 -0.00795 0.20610 D4 2.33340 -0.00081 0.00000 -0.01053 -0.01052 2.32288 D5 -1.86435 -0.00069 0.00000 -0.00974 -0.00974 -1.87409 D6 -2.89518 0.00069 0.00000 -0.03212 -0.03213 -2.92731 D7 -0.77583 0.00052 0.00000 -0.03470 -0.03470 -0.81054 D8 1.30960 0.00065 0.00000 -0.03391 -0.03392 1.27568 D9 -3.02366 -0.00001 0.00000 0.00058 0.00058 -3.02308 D10 1.15141 0.00001 0.00000 0.00089 0.00089 1.15230 D11 -0.92444 -0.00004 0.00000 0.00057 0.00057 -0.92387 D12 3.13416 0.00004 0.00000 0.00013 0.00013 3.13428 D13 0.99962 0.00004 0.00000 0.00008 0.00008 0.99970 D14 -1.01704 0.00004 0.00000 0.00014 0.00014 -1.01691 D15 -1.03918 -0.00000 0.00000 -0.00015 -0.00015 -1.03934 D16 3.10946 0.00000 0.00000 -0.00020 -0.00020 3.10927 D17 1.09280 -0.00000 0.00000 -0.00014 -0.00014 1.09266 D18 1.05016 -0.00004 0.00000 -0.00034 -0.00034 1.04982 D19 -1.08437 -0.00004 0.00000 -0.00038 -0.00038 -1.08476 D20 -3.10103 -0.00004 0.00000 -0.00033 -0.00033 -3.10136 D21 3.14079 0.00000 0.00000 -0.00013 -0.00013 3.14065 D22 -1.01134 0.00000 0.00000 -0.00010 -0.00010 -1.01145 D23 1.01121 -0.00000 0.00000 -0.00016 -0.00016 1.01105 D24 -1.04623 0.00000 0.00000 -0.00013 -0.00013 -1.04636 D25 1.08483 -0.00000 0.00000 -0.00010 -0.00010 1.08473 D26 3.10738 -0.00000 0.00000 -0.00016 -0.00016 3.10722 D27 1.04475 0.00000 0.00000 -0.00014 -0.00014 1.04461 D28 -3.10738 -0.00000 0.00000 -0.00011 -0.00011 -3.10749 D29 -1.08483 -0.00000 0.00000 -0.00016 -0.00016 -1.08499 D30 -3.14159 -0.00001 0.00000 -0.00021 -0.00021 3.14139 D31 -1.02365 0.00001 0.00000 -0.00006 -0.00006 -1.02370 D32 1.02487 -0.00000 0.00000 -0.00021 -0.00021 1.02466 D33 1.01183 -0.00001 0.00000 -0.00019 -0.00019 1.01164 D34 3.12977 0.00001 0.00000 -0.00004 -0.00004 3.12973 D35 -1.10490 -0.00001 0.00000 -0.00019 -0.00019 -1.10509 D36 -1.01293 -0.00000 0.00000 -0.00021 -0.00021 -1.01315 D37 1.10501 0.00001 0.00000 -0.00006 -0.00006 1.10495 D38 -3.12966 -0.00000 0.00000 -0.00022 -0.00022 -3.12988 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.056810 0.001800 NO RMS Displacement 0.011583 0.001200 NO Predicted change in Energy=-3.665573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.562782 -1.924026 1.421106 2 6 0 0.022811 -0.896376 1.654158 3 8 0 1.296083 -0.938101 2.151643 4 6 0 2.292854 -0.044641 1.625048 5 6 0 6.132197 0.061368 2.359319 6 6 0 4.784265 0.449193 1.742759 7 6 0 3.630682 -0.432275 2.238898 8 6 0 -0.574181 0.481356 1.437840 9 1 0 -1.643881 0.374699 1.253967 10 1 0 -0.405235 1.126142 2.306659 11 1 0 -0.117796 0.969948 0.568884 12 1 0 2.045815 0.998073 1.869429 13 1 0 2.325824 -0.140572 0.531273 14 1 0 3.830247 -1.485305 2.004426 15 1 0 3.546667 -0.363975 3.331324 16 1 0 4.567242 1.502111 1.972415 17 1 0 4.851506 0.382591 0.647622 18 1 0 6.938172 0.704229 1.988624 19 1 0 6.108216 0.151376 3.451963 20 1 0 6.393678 -0.975812 2.117976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205527 0.000000 3 O 2.227355 1.367645 0.000000 4 C 3.424665 2.424746 1.438445 0.000000 5 C 7.045904 6.224075 4.942678 3.910364 0.000000 6 C 5.858885 4.948722 3.776133 2.542608 1.532147 7 C 4.525399 3.684297 2.390361 1.522122 2.552599 8 C 2.405467 1.517017 2.454030 2.920892 6.782405 9 H 2.545751 2.133928 3.342552 3.976359 7.860494 10 H 3.180023 2.167847 2.679480 3.019108 6.623785 11 H 3.049488 2.163505 2.853915 2.820657 6.564570 12 H 3.942643 2.779897 2.095356 1.099092 4.220891 13 H 3.509495 2.671326 2.078947 1.098469 4.227411 14 H 4.453251 3.868604 2.596747 2.140799 2.795911 15 H 4.792730 3.938769 2.605071 2.141354 2.794758 16 H 6.193505 5.148387 4.085002 2.772354 2.162063 17 H 5.935762 5.095602 4.080115 2.772109 2.161772 18 H 7.968319 7.106055 5.878519 4.719319 1.095574 19 H 7.275568 6.431333 5.102393 4.234741 1.096608 20 H 7.055287 6.388222 5.097846 4.234007 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534240 0.000000 8 C 5.367211 4.376904 0.000000 9 H 6.447133 5.426077 1.090616 0.000000 10 H 5.263758 4.326879 1.095052 1.790829 0.000000 11 H 5.067481 4.336618 1.096400 1.775555 1.768298 12 H 2.795786 2.166611 2.705115 3.792262 2.493034 13 H 2.803471 2.168808 3.101401 4.067721 3.495031 14 H 2.172763 1.097122 4.856724 5.829999 4.985009 15 H 2.171734 1.097779 4.613162 5.639401 4.346024 16 H 1.099308 2.165642 5.268961 6.353368 4.997860 17 H 1.099219 2.164850 5.483820 6.523632 5.562247 18 H 2.182844 3.506247 7.535813 8.619742 7.362390 19 H 2.182412 2.819637 6.987132 8.060774 6.684829 20 H 2.182118 2.818546 7.151013 8.195899 7.118921 11 12 13 14 15 11 H 0.000000 12 H 2.524564 0.000000 13 H 2.684390 1.779207 0.000000 14 H 4.865809 3.060979 2.498355 0.000000 15 H 4.778987 2.498974 3.062785 1.760243 0.000000 16 H 4.919622 2.573374 3.130376 3.077148 2.523982 17 H 5.004513 3.121463 2.581919 2.524464 3.076072 18 H 7.202288 4.902622 4.910327 3.801777 3.800816 19 H 6.909807 4.441217 4.787709 3.156459 2.615659 20 H 6.970292 4.781413 4.445525 2.616038 3.154683 16 17 18 19 20 16 H 0.000000 17 H 1.757614 0.000000 18 H 2.501636 2.501182 0.000000 19 H 2.527478 3.081738 1.770828 0.000000 20 H 3.081746 2.526954 1.770803 1.769622 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4846696 0.7079542 0.6612982 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9120915352 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001982 -0.011908 0.006462 Rot= 0.999998 0.001972 -0.000339 0.000149 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.318463337 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001935772 -0.000008970 0.004907709 2 6 0.002211260 0.001568155 -0.005481330 3 8 0.000821837 -0.004564427 -0.002464156 4 6 -0.001093455 0.002995900 0.003033268 5 6 -0.000006466 0.000000222 -0.000004466 6 6 0.000012152 0.000001261 -0.000001484 7 6 -0.000006741 -0.000003043 0.000005317 8 6 0.000000303 0.000006589 0.000004990 9 1 0.000001784 -0.000002156 0.000002301 10 1 -0.000001374 0.000000312 0.000001318 11 1 0.000001910 -0.000003988 -0.000008542 12 1 -0.000016631 0.000007501 0.000000746 13 1 0.000009883 0.000003820 0.000003626 14 1 0.000003186 -0.000002621 0.000001553 15 1 0.000000142 0.000002291 -0.000004516 16 1 -0.000005624 -0.000001032 0.000000800 17 1 -0.000000789 0.000000541 -0.000000483 18 1 0.000001027 0.000000094 0.000001272 19 1 0.000001365 0.000000405 0.000001250 20 1 0.000002004 -0.000000853 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.005481330 RMS 0.001367363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006443957 RMS 0.000859909 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-05 DEPred=-3.67D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 1.1852D+00 1.9589D-01 Trust test= 9.95D-01 RLast= 6.53D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00242 0.00263 0.00321 Eigenvalues --- 0.03548 0.03617 0.04018 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05991 0.06386 Eigenvalues --- 0.06561 0.07974 0.08299 0.10756 0.11160 Eigenvalues --- 0.12802 0.13734 0.13920 0.14516 0.14701 Eigenvalues --- 0.15101 0.16042 0.16599 0.17697 0.18181 Eigenvalues --- 0.20796 0.21328 0.24089 0.26399 0.29101 Eigenvalues --- 0.29510 0.31508 0.32997 0.33833 0.34235 Eigenvalues --- 0.34509 0.34690 0.34796 0.34803 0.34855 Eigenvalues --- 0.34957 0.35027 0.35049 0.35227 0.35577 Eigenvalues --- 0.36989 0.43755 0.900381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.48855885D-08 EMin= 1.11306295D-03 Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.00164521 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27812 -0.00000 -0.00000 0.00000 0.00000 2.27812 R2 2.58448 -0.00000 0.00000 -0.00003 -0.00003 2.58445 R3 2.86675 0.00000 -0.00000 0.00005 0.00005 2.86679 R4 2.71827 -0.00001 0.00000 -0.00004 -0.00004 2.71823 R5 2.87639 0.00000 -0.00000 -0.00000 -0.00000 2.87639 R6 2.07698 0.00001 0.00000 0.00001 0.00001 2.07700 R7 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 R8 2.89534 -0.00000 -0.00000 -0.00001 -0.00001 2.89533 R9 2.07033 0.00000 0.00000 0.00000 0.00000 2.07034 R10 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89929 0.00000 0.00000 0.00002 0.00002 2.89931 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07722 0.00000 -0.00000 -0.00000 -0.00000 2.07722 R15 2.07326 0.00000 0.00000 0.00001 0.00001 2.07327 R16 2.07450 -0.00000 0.00000 -0.00001 -0.00001 2.07449 R17 2.06097 -0.00000 0.00000 0.00000 0.00000 2.06097 R18 2.06935 0.00000 -0.00000 -0.00001 -0.00001 2.06934 R19 2.07190 0.00001 0.00000 0.00002 0.00002 2.07192 A1 2.09042 0.00004 0.00001 0.00009 0.00009 2.09051 A2 2.15971 -0.00004 0.00000 -0.00014 -0.00014 2.15957 A3 2.03303 -0.00002 -0.00001 0.00005 0.00005 2.03308 A4 2.08635 -0.00002 -0.00001 -0.00002 -0.00003 2.08632 A5 1.87888 -0.00000 0.00000 0.00003 0.00003 1.87891 A6 1.93063 -0.00001 -0.00000 -0.00004 -0.00005 1.93058 A7 1.90824 0.00001 -0.00000 -0.00001 -0.00001 1.90823 A8 1.92782 0.00001 -0.00000 0.00005 0.00005 1.92787 A9 1.93151 -0.00001 0.00000 -0.00001 -0.00001 1.93150 A10 1.88704 -0.00000 0.00000 -0.00001 -0.00001 1.88703 A11 1.94177 0.00000 0.00000 0.00001 0.00001 1.94178 A12 1.94008 0.00000 0.00000 0.00001 0.00001 1.94009 A13 1.93976 0.00000 0.00000 0.00001 0.00001 1.93977 A14 1.88080 -0.00000 -0.00000 -0.00002 -0.00002 1.88078 A15 1.88086 -0.00000 -0.00000 -0.00001 -0.00001 1.88085 A16 1.87775 -0.00000 -0.00000 -0.00001 -0.00001 1.87774 A17 1.96701 0.00000 0.00000 0.00001 0.00001 1.96702 A18 1.90928 0.00000 0.00000 0.00003 0.00003 1.90931 A19 1.90897 -0.00000 0.00000 0.00002 0.00002 1.90899 A20 1.91165 -0.00001 -0.00000 -0.00005 -0.00005 1.91160 A21 1.91066 0.00000 -0.00000 -0.00001 -0.00001 1.91065 A22 1.85276 0.00000 0.00000 0.00000 0.00000 1.85276 A23 1.96506 -0.00000 0.00000 -0.00002 -0.00002 1.96504 A24 1.89454 0.00000 -0.00000 0.00003 0.00003 1.89457 A25 1.89464 0.00000 -0.00000 0.00001 0.00001 1.89465 A26 1.92363 -0.00000 0.00000 -0.00002 -0.00002 1.92361 A27 1.92154 0.00000 -0.00000 -0.00001 -0.00001 1.92154 A28 1.86117 -0.00000 0.00000 0.00001 0.00001 1.86118 A29 1.89780 -0.00000 0.00000 -0.00012 -0.00011 1.89769 A30 1.94004 0.00000 -0.00000 0.00020 0.00020 1.94024 A31 1.93256 -0.00001 -0.00000 -0.00010 -0.00010 1.93245 A32 1.92055 -0.00000 0.00000 0.00000 0.00001 1.92056 A33 1.89466 0.00000 -0.00000 -0.00010 -0.00011 1.89456 A34 1.87779 0.00000 0.00000 0.00011 0.00012 1.87791 D1 2.38761 0.00644 -0.00000 0.00000 -0.00000 2.38761 D2 -0.76181 0.00400 -0.00005 0.00022 0.00017 -0.76165 D3 0.20610 -0.00127 0.00002 0.00168 0.00170 0.20781 D4 2.32288 -0.00127 0.00002 0.00174 0.00176 2.32464 D5 -1.87409 -0.00127 0.00002 0.00194 0.00197 -1.87212 D6 -2.92731 0.00128 0.00007 0.00145 0.00152 -2.92579 D7 -0.81054 0.00128 0.00007 0.00151 0.00158 -0.80896 D8 1.27568 0.00128 0.00007 0.00172 0.00179 1.27747 D9 -3.02308 -0.00000 -0.00000 -0.00260 -0.00260 -3.02568 D10 1.15230 -0.00001 -0.00000 -0.00265 -0.00266 1.14964 D11 -0.92387 -0.00001 -0.00000 -0.00261 -0.00261 -0.92648 D12 3.13428 0.00000 -0.00000 -0.00037 -0.00037 3.13391 D13 0.99970 0.00000 -0.00000 -0.00036 -0.00036 0.99934 D14 -1.01691 0.00000 -0.00000 -0.00039 -0.00039 -1.01729 D15 -1.03934 -0.00000 0.00000 -0.00038 -0.00038 -1.03972 D16 3.10927 -0.00000 0.00000 -0.00036 -0.00036 3.10890 D17 1.09266 -0.00000 0.00000 -0.00039 -0.00039 1.09227 D18 1.04982 -0.00000 0.00000 -0.00037 -0.00037 1.04946 D19 -1.08476 -0.00000 0.00000 -0.00035 -0.00035 -1.08511 D20 -3.10136 -0.00000 0.00000 -0.00039 -0.00038 -3.10175 D21 3.14065 0.00000 0.00000 0.00005 0.00005 3.14071 D22 -1.01145 -0.00000 0.00000 0.00002 0.00002 -1.01143 D23 1.01105 0.00000 0.00000 0.00004 0.00005 1.01110 D24 -1.04636 0.00000 0.00000 0.00005 0.00005 -1.04631 D25 1.08473 -0.00000 0.00000 0.00001 0.00001 1.08474 D26 3.10722 0.00000 0.00000 0.00004 0.00004 3.10726 D27 1.04461 0.00000 0.00000 0.00005 0.00005 1.04466 D28 -3.10749 -0.00000 0.00000 0.00002 0.00002 -3.10747 D29 -1.08499 0.00000 0.00000 0.00004 0.00004 -1.08495 D30 3.14139 -0.00000 0.00000 0.00010 0.00010 3.14149 D31 -1.02370 0.00000 0.00000 0.00011 0.00011 -1.02359 D32 1.02466 0.00000 0.00000 0.00011 0.00011 1.02476 D33 1.01164 -0.00000 0.00000 0.00009 0.00009 1.01173 D34 3.12973 -0.00000 0.00000 0.00010 0.00010 3.12984 D35 -1.10509 -0.00000 0.00000 0.00010 0.00010 -1.10499 D36 -1.01315 0.00000 0.00000 0.00012 0.00012 -1.01302 D37 1.10495 0.00000 0.00000 0.00014 0.00014 1.10508 D38 -3.12988 0.00000 0.00000 0.00013 0.00013 -3.12975 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007039 0.001800 NO RMS Displacement 0.001646 0.001200 NO Predicted change in Energy=-4.192296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.563737 -1.923374 1.419390 2 6 0 0.022667 -0.896406 1.653413 3 8 0 1.296313 -0.939473 2.149784 4 6 0 2.293061 -0.045792 1.623578 5 6 0 6.131913 0.062035 2.360105 6 6 0 4.784211 0.448989 1.742510 7 6 0 3.630617 -0.432508 2.238593 8 6 0 -0.573780 0.481928 1.439251 9 1 0 -1.643955 0.376060 1.257693 10 1 0 -0.402485 1.126236 2.307956 11 1 0 -0.119073 0.970513 0.569399 12 1 0 2.045282 0.996909 1.867298 13 1 0 2.326907 -0.142191 0.529873 14 1 0 3.830728 -1.485648 2.005058 15 1 0 3.545886 -0.363392 3.330906 16 1 0 4.566671 1.501984 1.971325 17 1 0 4.852086 0.381662 0.647457 18 1 0 6.937886 0.704934 1.989469 19 1 0 6.107279 0.152744 3.452679 20 1 0 6.393909 -0.975210 2.119594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205529 0.000000 3 O 2.227403 1.367631 0.000000 4 C 3.424661 2.424691 1.438425 0.000000 5 C 7.046880 6.224220 4.942700 3.910356 0.000000 6 C 5.859443 4.948771 3.776127 2.542594 1.532141 7 C 4.526188 3.684419 2.390371 1.522119 2.552611 8 C 2.405405 1.517042 2.454075 2.920829 6.781637 9 H 2.545666 2.133868 3.342399 3.976421 7.859901 10 H 3.180514 2.168008 2.679194 3.017945 6.620695 11 H 3.048736 2.163461 2.854642 2.821801 6.565576 12 H 3.941530 2.778734 2.095311 1.099099 4.221066 13 H 3.509940 2.672210 2.078917 1.098467 4.227237 14 H 4.454877 3.869392 2.596635 2.140825 2.795860 15 H 4.793374 3.938421 2.605283 2.141357 2.794813 16 H 6.193448 5.147944 4.085071 2.772335 2.162079 17 H 5.936346 5.095949 4.079939 2.772028 2.161778 18 H 7.969149 7.106158 5.878530 4.719307 1.095574 19 H 7.276468 6.431219 5.102535 4.234771 1.096610 20 H 7.056779 6.388760 5.097811 4.234005 1.096524 6 7 8 9 10 6 C 0.000000 7 C 1.534248 0.000000 8 C 5.366668 4.376310 0.000000 9 H 6.446836 5.425592 1.090617 0.000000 10 H 5.261199 4.324396 1.095045 1.790828 0.000000 11 H 5.068568 4.337608 1.096411 1.775496 1.768376 12 H 2.795983 2.166651 2.703316 3.790454 2.490476 13 H 2.803271 2.168794 3.103301 4.070141 3.495721 14 H 2.172759 1.097127 4.857076 5.830666 4.983350 15 H 2.171731 1.097773 4.611352 5.637327 4.342240 16 H 1.099308 2.165615 5.267624 6.352075 4.994699 17 H 1.099218 2.164849 5.484251 6.524643 5.560770 18 H 2.182844 3.506261 7.535091 8.619260 7.359346 19 H 2.182418 2.819642 6.985614 8.059123 6.680951 20 H 2.182123 2.818594 7.150861 8.196100 7.116356 11 12 13 14 15 11 H 0.000000 12 H 2.523821 0.000000 13 H 2.687469 1.779204 0.000000 14 H 4.867728 3.061027 2.498505 0.000000 15 H 4.778823 2.498875 3.062781 1.760247 0.000000 16 H 4.919762 2.573582 3.130119 3.077125 2.523904 17 H 5.006522 3.121648 2.581623 2.524499 3.076063 18 H 7.203319 4.902830 4.910109 3.801752 3.800847 19 H 6.910102 4.441381 4.787588 3.156362 2.615714 20 H 6.971935 4.781575 4.445406 2.616020 3.154811 16 17 18 19 20 16 H 0.000000 17 H 1.757615 0.000000 18 H 2.501654 2.501212 0.000000 19 H 2.527514 3.081750 1.770820 0.000000 20 H 3.081764 2.526956 1.770799 1.769619 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4861388 0.7079118 0.6612894 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9122407812 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000051 0.001653 -0.000584 Rot= 1.000000 -0.000282 0.000015 -0.000010 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318463375 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001918448 -0.000023823 0.004919319 2 6 0.002195536 0.001591738 -0.005498773 3 8 0.000810363 -0.004573357 -0.002468803 4 6 -0.001087937 0.003004796 0.003046778 5 6 -0.000002275 0.000000559 -0.000001791 6 6 0.000003630 0.000000970 0.000000464 7 6 -0.000000589 -0.000000800 0.000002034 8 6 -0.000003265 0.000001025 0.000004657 9 1 -0.000000009 -0.000000560 0.000000969 10 1 -0.000000278 -0.000000018 -0.000001698 11 1 0.000002417 -0.000002127 -0.000002138 12 1 0.000000727 0.000000260 -0.000000807 13 1 0.000000512 -0.000000137 -0.000000645 14 1 -0.000000980 0.000000000 -0.000000168 15 1 0.000000569 0.000000493 -0.000000359 16 1 -0.000001019 0.000000005 -0.000000029 17 1 0.000000520 0.000000094 -0.000000166 18 1 0.000000313 0.000000266 0.000000446 19 1 0.000000003 0.000000564 0.000000401 20 1 0.000000210 0.000000053 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498773 RMS 0.001370121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006443634 RMS 0.000859829 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-08 DEPred=-4.19D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 6.33D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00123 0.00227 0.00242 0.00264 0.00326 Eigenvalues --- 0.03549 0.03604 0.04018 0.04158 0.04625 Eigenvalues --- 0.05183 0.05422 0.05469 0.05998 0.06384 Eigenvalues --- 0.06573 0.07973 0.08296 0.10725 0.11162 Eigenvalues --- 0.12803 0.13720 0.13879 0.14539 0.14724 Eigenvalues --- 0.15082 0.16044 0.16599 0.17674 0.18088 Eigenvalues --- 0.20781 0.21308 0.24100 0.26216 0.29122 Eigenvalues --- 0.29509 0.31492 0.32881 0.33800 0.34226 Eigenvalues --- 0.34510 0.34689 0.34793 0.34797 0.34851 Eigenvalues --- 0.34933 0.35018 0.35047 0.35153 0.35570 Eigenvalues --- 0.36983 0.43752 0.900401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.76683274D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09212 -0.09212 Iteration 1 RMS(Cart)= 0.00016568 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27812 -0.00000 0.00000 -0.00000 -0.00000 2.27812 R2 2.58445 0.00000 -0.00000 0.00001 0.00000 2.58445 R3 2.86679 -0.00000 0.00000 -0.00000 0.00000 2.86680 R4 2.71823 0.00000 -0.00000 0.00000 0.00000 2.71823 R5 2.87639 0.00000 -0.00000 0.00000 0.00000 2.87639 R6 2.07700 -0.00000 0.00000 -0.00000 0.00000 2.07700 R7 2.07580 0.00000 -0.00000 0.00000 0.00000 2.07580 R8 2.89533 -0.00000 -0.00000 -0.00001 -0.00001 2.89532 R9 2.07034 0.00000 0.00000 0.00000 0.00000 2.07034 R10 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89931 0.00000 0.00000 0.00001 0.00001 2.89931 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07722 0.00000 -0.00000 0.00000 0.00000 2.07722 R15 2.07327 -0.00000 0.00000 -0.00000 0.00000 2.07327 R16 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 R17 2.06097 -0.00000 0.00000 -0.00000 0.00000 2.06097 R18 2.06934 -0.00000 -0.00000 -0.00001 -0.00001 2.06933 R19 2.07192 0.00000 0.00000 0.00001 0.00001 2.07193 A1 2.09051 0.00002 0.00001 0.00000 0.00001 2.09052 A2 2.15957 -0.00003 -0.00001 0.00000 -0.00001 2.15956 A3 2.03308 -0.00001 0.00000 -0.00001 -0.00000 2.03308 A4 2.08632 -0.00000 -0.00000 -0.00002 -0.00002 2.08629 A5 1.87891 -0.00000 0.00000 -0.00000 -0.00000 1.87891 A6 1.93058 0.00000 -0.00000 0.00001 0.00001 1.93059 A7 1.90823 0.00000 -0.00000 0.00000 0.00000 1.90823 A8 1.92787 0.00000 0.00000 -0.00000 0.00000 1.92787 A9 1.93150 -0.00000 -0.00000 -0.00001 -0.00001 1.93149 A10 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A11 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A12 1.94009 -0.00000 0.00000 -0.00000 -0.00000 1.94009 A13 1.93977 0.00000 0.00000 -0.00000 0.00000 1.93977 A14 1.88078 -0.00000 -0.00000 -0.00000 -0.00000 1.88078 A15 1.88085 -0.00000 -0.00000 0.00000 0.00000 1.88086 A16 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A17 1.96702 -0.00000 0.00000 -0.00000 -0.00000 1.96702 A18 1.90931 0.00000 0.00000 0.00000 0.00001 1.90931 A19 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A20 1.91160 -0.00000 -0.00000 -0.00000 -0.00001 1.91160 A21 1.91065 0.00000 -0.00000 0.00001 0.00001 1.91066 A22 1.85276 -0.00000 0.00000 0.00000 0.00000 1.85276 A23 1.96504 0.00000 -0.00000 0.00000 0.00000 1.96504 A24 1.89457 -0.00000 0.00000 -0.00001 -0.00001 1.89456 A25 1.89465 0.00000 0.00000 0.00000 0.00001 1.89465 A26 1.92361 0.00000 -0.00000 0.00001 0.00001 1.92362 A27 1.92154 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A28 1.86118 0.00000 0.00000 0.00000 0.00000 1.86118 A29 1.89769 0.00000 -0.00001 0.00001 -0.00000 1.89768 A30 1.94024 0.00000 0.00002 0.00003 0.00005 1.94028 A31 1.93245 -0.00000 -0.00001 -0.00005 -0.00006 1.93239 A32 1.92056 -0.00000 0.00000 0.00001 0.00001 1.92057 A33 1.89456 0.00000 -0.00001 0.00000 -0.00001 1.89455 A34 1.87791 0.00000 0.00001 0.00000 0.00002 1.87792 D1 2.38761 0.00644 -0.00000 0.00000 0.00000 2.38761 D2 -0.76165 0.00400 0.00002 0.00000 0.00002 -0.76163 D3 0.20781 -0.00128 0.00016 0.00025 0.00041 0.20821 D4 2.32464 -0.00128 0.00016 0.00028 0.00045 2.32508 D5 -1.87212 -0.00128 0.00018 0.00027 0.00046 -1.87166 D6 -2.92579 0.00128 0.00014 0.00025 0.00039 -2.92540 D7 -0.80896 0.00128 0.00015 0.00029 0.00043 -0.80853 D8 1.27747 0.00128 0.00016 0.00028 0.00044 1.27791 D9 -3.02568 0.00000 -0.00024 0.00033 0.00009 -3.02559 D10 1.14964 0.00000 -0.00024 0.00033 0.00009 1.14973 D11 -0.92648 -0.00000 -0.00024 0.00032 0.00008 -0.92639 D12 3.13391 -0.00000 -0.00003 0.00006 0.00003 3.13393 D13 0.99934 -0.00000 -0.00003 0.00006 0.00003 0.99937 D14 -1.01729 -0.00000 -0.00004 0.00006 0.00003 -1.01727 D15 -1.03972 0.00000 -0.00003 0.00007 0.00004 -1.03968 D16 3.10890 0.00000 -0.00003 0.00007 0.00004 3.10894 D17 1.09227 0.00000 -0.00004 0.00008 0.00004 1.09231 D18 1.04946 0.00000 -0.00003 0.00006 0.00003 1.04949 D19 -1.08511 -0.00000 -0.00003 0.00006 0.00003 -1.08508 D20 -3.10175 -0.00000 -0.00004 0.00007 0.00003 -3.10172 D21 3.14071 0.00000 0.00000 0.00001 0.00002 3.14073 D22 -1.01143 -0.00000 0.00000 0.00001 0.00001 -1.01141 D23 1.01110 0.00000 0.00000 0.00001 0.00001 1.01111 D24 -1.04631 0.00000 0.00000 0.00001 0.00002 -1.04630 D25 1.08474 -0.00000 0.00000 0.00001 0.00001 1.08475 D26 3.10726 -0.00000 0.00000 0.00001 0.00001 3.10728 D27 1.04466 0.00000 0.00000 0.00001 0.00002 1.04468 D28 -3.10747 -0.00000 0.00000 0.00001 0.00001 -3.10746 D29 -1.08495 -0.00000 0.00000 0.00001 0.00001 -1.08494 D30 3.14149 0.00000 0.00001 0.00002 0.00003 3.14152 D31 -1.02359 -0.00000 0.00001 0.00001 0.00002 -1.02357 D32 1.02476 0.00000 0.00001 0.00001 0.00002 1.02479 D33 1.01173 0.00000 0.00001 0.00002 0.00003 1.01176 D34 3.12984 -0.00000 0.00001 0.00001 0.00002 3.12986 D35 -1.10499 -0.00000 0.00001 0.00001 0.00002 -1.10497 D36 -1.01302 0.00000 0.00001 0.00002 0.00003 -1.01300 D37 1.10508 -0.00000 0.00001 0.00001 0.00002 1.10510 D38 -3.12975 -0.00000 0.00001 0.00001 0.00002 -3.12973 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-9.000521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2055 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3676 -DE/DX = 0.0 ! ! R3 R(2,8) 1.517 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5221 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0991 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0985 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.095 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0964 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.7774 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.7341 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.4869 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.5372 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.6537 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.6143 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3333 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4588 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6665 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1186 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2557 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1591 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1408 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7608 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.765 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5865 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7021 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3952 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.377 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5268 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4723 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1555 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5884 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5511 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5554 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2149 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0959 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6375 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.7295 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1674 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.7213 -DE/DX = 0.0 ! ! A32 A(9,8,10) 110.0399 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.5501 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5963 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 136.8 -DE/DX = 0.0064 ! ! D2 D(8,2,3,4) -43.6391 -DE/DX = 0.004 ! ! D3 D(1,2,8,9) 11.9064 -DE/DX = -0.0013 ! ! D4 D(1,2,8,10) 133.192 -DE/DX = -0.0013 ! ! D5 D(1,2,8,11) -107.2646 -DE/DX = -0.0013 ! ! D6 D(3,2,8,9) -167.6354 -DE/DX = 0.0013 ! ! D7 D(3,2,8,10) -46.3498 -DE/DX = 0.0013 ! ! D8 D(3,2,8,11) 73.1937 -DE/DX = 0.0013 ! ! D9 D(2,3,4,7) -173.3589 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.8697 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -53.0832 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5596 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.258 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2867 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.5713 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.1271 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.5824 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.1294 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.1722 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7169 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9492 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9504 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9316 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9493 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.151 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.033 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8547 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0449 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1629 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9941 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6473 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7147 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.968 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3266 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3114 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0421 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3165 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01472243 RMS(Int)= 0.00407709 Iteration 2 RMS(Cart)= 0.00015183 RMS(Int)= 0.00407510 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00407510 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407510 Iteration 1 RMS(Cart)= 0.00563705 RMS(Int)= 0.00155963 Iteration 2 RMS(Cart)= 0.00215782 RMS(Int)= 0.00173404 Iteration 3 RMS(Cart)= 0.00082575 RMS(Int)= 0.00187905 Iteration 4 RMS(Cart)= 0.00031597 RMS(Int)= 0.00194314 Iteration 5 RMS(Cart)= 0.00012090 RMS(Int)= 0.00196877 Iteration 6 RMS(Cart)= 0.00004626 RMS(Int)= 0.00197874 Iteration 7 RMS(Cart)= 0.00001770 RMS(Int)= 0.00198257 Iteration 8 RMS(Cart)= 0.00000677 RMS(Int)= 0.00198404 Iteration 9 RMS(Cart)= 0.00000259 RMS(Int)= 0.00198460 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00198482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.587644 -1.924680 1.471943 2 6 0 0.020984 -0.900904 1.658834 3 8 0 1.296735 -0.948479 2.149367 4 6 0 2.288979 -0.043803 1.633523 5 6 0 6.130532 0.062435 2.356071 6 6 0 4.779299 0.455683 1.750281 7 6 0 3.630056 -0.436771 2.236808 8 6 0 -0.560776 0.479639 1.419811 9 1 0 -1.635226 0.383819 1.259013 10 1 0 -0.366107 1.143277 2.268862 11 1 0 -0.114605 0.939877 0.530248 12 1 0 2.039488 0.994200 1.894952 13 1 0 2.318593 -0.122554 0.538272 14 1 0 3.831956 -1.485491 1.985547 15 1 0 3.549631 -0.385448 3.330436 16 1 0 4.559948 1.504282 1.996915 17 1 0 4.842847 0.406174 0.654008 18 1 0 6.933294 0.713382 1.992570 19 1 0 6.110150 0.135467 3.450066 20 1 0 6.394249 -0.970105 2.097805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205601 0.000000 3 O 2.227724 1.367635 0.000000 4 C 3.440751 2.424678 1.438431 0.000000 5 C 7.061459 6.224206 4.942699 3.910357 0.000000 6 C 5.877728 4.948762 3.776135 2.542599 1.532141 7 C 4.537388 3.684410 2.390373 1.522125 2.552608 8 C 2.405034 1.517061 2.454000 2.905300 6.769361 9 H 2.543999 2.133870 3.341278 3.965161 7.849447 10 H 3.177502 2.168098 2.674839 2.976961 6.586512 11 H 3.052252 2.163461 2.859950 2.821712 6.565460 12 H 3.949762 2.778764 2.095331 1.099110 4.221073 13 H 3.544802 2.672171 2.078936 1.098478 4.227233 14 H 4.470967 3.869366 2.596646 2.140832 2.795857 15 H 4.789601 3.938439 2.605278 2.141373 2.794823 16 H 6.207341 5.147952 4.085075 2.772349 2.162094 17 H 5.965914 5.095928 4.079963 2.772033 2.161784 18 H 7.987173 7.106147 5.878535 4.719311 1.095578 19 H 7.281320 6.431214 5.102522 4.234774 1.096620 20 H 7.074585 6.388739 5.097821 4.234009 1.096534 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.350344 4.366963 0.000000 9 H 6.433711 5.417808 1.090633 0.000000 10 H 5.216983 4.297313 1.095079 1.790875 0.000000 11 H 5.066875 4.339354 1.096453 1.775552 1.768446 12 H 2.795978 2.166668 2.692936 3.778956 2.439041 13 H 2.803283 2.168800 3.070914 4.050749 3.435824 14 H 2.172779 1.097137 4.845399 5.823423 4.961293 15 H 2.171745 1.097782 4.614576 5.636072 4.335545 16 H 1.099319 2.165625 5.254022 6.338779 4.946746 17 H 1.099228 2.164872 5.458112 6.506301 5.503115 18 H 2.182844 3.506263 7.519559 8.606175 7.317267 19 H 2.182424 2.819631 6.981521 8.053151 6.659792 20 H 2.182134 2.818603 7.136792 8.185911 7.085058 11 12 13 14 15 11 H 0.000000 12 H 2.550585 0.000000 13 H 2.655047 1.779219 0.000000 14 H 4.855476 3.061049 2.498494 0.000000 15 H 4.798350 2.498915 3.062802 1.760264 0.000000 16 H 4.931644 2.573577 3.130160 3.077149 2.523906 17 H 4.987633 3.121624 2.581628 2.524538 3.076092 18 H 7.201567 4.902828 4.910116 3.801761 3.800854 19 H 6.922426 4.441407 4.787591 3.156341 2.615706 20 H 6.962072 4.781588 4.445386 2.616021 3.154845 16 17 18 19 20 16 H 0.000000 17 H 1.757632 0.000000 18 H 2.501662 2.501218 0.000000 19 H 2.527534 3.081766 1.770833 0.000000 20 H 3.081789 2.526963 1.770811 1.769636 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5069816 0.7081438 0.6604355 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9430948245 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.006949 -0.031335 0.007772 Rot= 0.999988 0.004831 -0.000409 0.000532 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319071404 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000908115 0.000068986 0.003775651 2 6 0.000900767 0.001552629 -0.001865997 3 8 0.000486501 -0.004519066 -0.003722712 4 6 -0.000851626 0.002770841 0.002886018 5 6 0.000002443 0.000000070 0.000003492 6 6 0.000004676 -0.000004419 0.000010672 7 6 -0.000006203 -0.000008507 0.000006680 8 6 0.000349132 0.000125559 -0.001115848 9 1 0.000070399 -0.000103387 -0.000000435 10 1 -0.000086711 -0.000099482 -0.000008159 11 1 -0.000089224 0.000240348 0.000015684 12 1 0.000008567 -0.000101969 -0.000027765 13 1 0.000099739 0.000086868 0.000045314 14 1 0.000018554 -0.000000755 0.000014162 15 1 0.000007477 -0.000007219 -0.000010312 16 1 -0.000000837 -0.000006567 -0.000001679 17 1 -0.000001083 0.000001679 0.000000903 18 1 -0.000002702 -0.000002390 0.000001972 19 1 -0.000000124 0.000000086 -0.000009753 20 1 -0.000001633 0.000006696 0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004519066 RMS 0.001114690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005483542 RMS 0.000767113 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00123 0.00227 0.00242 0.00264 0.00326 Eigenvalues --- 0.03549 0.03603 0.04018 0.04158 0.04625 Eigenvalues --- 0.05183 0.05422 0.05469 0.05998 0.06384 Eigenvalues --- 0.06573 0.07973 0.08296 0.10725 0.11161 Eigenvalues --- 0.12803 0.13717 0.13879 0.14539 0.14724 Eigenvalues --- 0.15082 0.16043 0.16599 0.17674 0.18088 Eigenvalues --- 0.20782 0.21320 0.24100 0.26216 0.29124 Eigenvalues --- 0.29509 0.31493 0.32878 0.33802 0.34224 Eigenvalues --- 0.34509 0.34689 0.34793 0.34797 0.34851 Eigenvalues --- 0.34933 0.35018 0.35047 0.35155 0.35570 Eigenvalues --- 0.36984 0.43756 0.900411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.28170219D-05 EMin= 1.22532438D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01051231 RMS(Int)= 0.00009915 Iteration 2 RMS(Cart)= 0.00015008 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001470 Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27826 -0.00019 0.00000 0.00026 0.00026 2.27852 R2 2.58445 -0.00045 0.00000 -0.00197 -0.00197 2.58249 R3 2.86683 0.00023 0.00000 0.00012 0.00012 2.86695 R4 2.71824 0.00017 0.00000 -0.00016 -0.00016 2.71808 R5 2.87640 0.00003 0.00000 0.00011 0.00011 2.87650 R6 2.07702 -0.00010 0.00000 -0.00034 -0.00034 2.07668 R7 2.07582 -0.00005 0.00000 -0.00013 -0.00013 2.07570 R8 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R9 2.07034 -0.00000 0.00000 -0.00001 -0.00001 2.07033 R10 2.07231 -0.00001 0.00000 -0.00003 -0.00003 2.07228 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R12 2.89932 -0.00001 0.00000 -0.00001 -0.00001 2.89931 R13 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R14 2.07724 -0.00000 0.00000 0.00000 0.00000 2.07724 R15 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R16 2.07451 -0.00001 0.00000 -0.00007 -0.00007 2.07444 R17 2.06100 -0.00006 0.00000 -0.00020 -0.00020 2.06080 R18 2.06940 -0.00008 0.00000 0.00019 0.00019 2.06959 R19 2.07200 0.00005 0.00000 -0.00025 -0.00025 2.07175 A1 2.09091 -0.00089 0.00000 -0.00306 -0.00314 2.08777 A2 2.15886 0.00011 0.00000 0.00024 0.00016 2.15902 A3 2.03296 0.00074 0.00000 0.00348 0.00340 2.03636 A4 2.08629 0.00079 0.00000 0.00563 0.00563 2.09192 A5 1.87890 -0.00008 0.00000 -0.00055 -0.00055 1.87835 A6 1.93059 -0.00001 0.00000 -0.00007 -0.00007 1.93053 A7 1.90823 0.00013 0.00000 0.00081 0.00081 1.90904 A8 1.92788 0.00002 0.00000 0.00006 0.00006 1.92793 A9 1.93149 -0.00005 0.00000 -0.00009 -0.00009 1.93140 A10 1.88702 -0.00002 0.00000 -0.00015 -0.00015 1.88687 A11 1.94177 0.00000 0.00000 -0.00000 -0.00000 1.94177 A12 1.94009 -0.00000 0.00000 -0.00000 -0.00000 1.94009 A13 1.93978 0.00000 0.00000 0.00000 0.00000 1.93978 A14 1.88078 -0.00000 0.00000 -0.00000 -0.00000 1.88078 A15 1.88086 -0.00000 0.00000 0.00000 0.00000 1.88086 A16 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96701 0.00001 0.00000 0.00002 0.00002 1.96703 A18 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A19 1.90899 -0.00000 0.00000 0.00000 0.00000 1.90899 A20 1.91160 -0.00000 0.00000 -0.00002 -0.00002 1.91157 A21 1.91066 -0.00000 0.00000 0.00002 0.00002 1.91068 A22 1.85276 0.00000 0.00000 -0.00002 -0.00002 1.85275 A23 1.96503 -0.00001 0.00000 -0.00007 -0.00007 1.96496 A24 1.89457 0.00002 0.00000 0.00020 0.00020 1.89476 A25 1.89466 0.00000 0.00000 0.00003 0.00003 1.89468 A26 1.92362 -0.00001 0.00000 -0.00006 -0.00006 1.92356 A27 1.92154 -0.00000 0.00000 0.00001 0.00001 1.92154 A28 1.86118 -0.00001 0.00000 -0.00010 -0.00010 1.86108 A29 1.89765 -0.00023 0.00000 -0.00153 -0.00154 1.89612 A30 1.94030 -0.00009 0.00000 -0.00006 -0.00006 1.94024 A31 1.93238 0.00044 0.00000 0.00215 0.00215 1.93453 A32 1.92057 0.00004 0.00000 -0.00130 -0.00130 1.91927 A33 1.89457 -0.00006 0.00000 0.00134 0.00134 1.89591 A34 1.87792 -0.00009 0.00000 -0.00054 -0.00054 1.87738 D1 2.45044 0.00548 0.00000 0.00000 0.00000 2.45044 D2 -0.72267 0.00430 0.00000 0.02259 0.02257 -0.70010 D3 0.19577 -0.00061 0.00000 -0.01049 -0.01049 0.18528 D4 2.31263 -0.00078 0.00000 -0.01316 -0.01315 2.29948 D5 -1.88411 -0.00066 0.00000 -0.01246 -0.01245 -1.89657 D6 -2.91295 0.00065 0.00000 -0.03400 -0.03400 -2.94695 D7 -0.79609 0.00048 0.00000 -0.03666 -0.03667 -0.83276 D8 1.29036 0.00060 0.00000 -0.03597 -0.03597 1.25438 D9 -3.02559 -0.00002 0.00000 -0.00272 -0.00272 -3.02831 D10 1.14973 0.00001 0.00000 -0.00241 -0.00241 1.14732 D11 -0.92640 -0.00005 0.00000 -0.00269 -0.00269 -0.92908 D12 3.13393 0.00005 0.00000 -0.00001 -0.00001 3.13392 D13 0.99937 0.00005 0.00000 -0.00003 -0.00003 0.99934 D14 -1.01727 0.00004 0.00000 -0.00003 -0.00003 -1.01730 D15 -1.03968 -0.00000 0.00000 -0.00040 -0.00040 -1.04008 D16 3.10894 -0.00000 0.00000 -0.00042 -0.00042 3.10852 D17 1.09231 -0.00001 0.00000 -0.00042 -0.00042 1.09188 D18 1.04949 -0.00004 0.00000 -0.00061 -0.00061 1.04888 D19 -1.08508 -0.00004 0.00000 -0.00063 -0.00063 -1.08571 D20 -3.10172 -0.00004 0.00000 -0.00063 -0.00063 -3.10234 D21 3.14073 0.00000 0.00000 -0.00002 -0.00002 3.14070 D22 -1.01142 0.00000 0.00000 -0.00004 -0.00004 -1.01146 D23 1.01111 -0.00000 0.00000 -0.00006 -0.00006 1.01105 D24 -1.04630 0.00000 0.00000 -0.00003 -0.00003 -1.04632 D25 1.08475 -0.00000 0.00000 -0.00005 -0.00005 1.08470 D26 3.10728 -0.00000 0.00000 -0.00007 -0.00007 3.10721 D27 1.04468 0.00000 0.00000 -0.00003 -0.00003 1.04465 D28 -3.10746 -0.00000 0.00000 -0.00005 -0.00005 -3.10751 D29 -1.08493 -0.00000 0.00000 -0.00007 -0.00007 -1.08500 D30 3.14152 -0.00001 0.00000 -0.00004 -0.00004 3.14148 D31 -1.02357 0.00001 0.00000 0.00012 0.00012 -1.02345 D32 1.02479 -0.00000 0.00000 -0.00003 -0.00003 1.02476 D33 1.01176 -0.00001 0.00000 -0.00003 -0.00003 1.01173 D34 3.12986 0.00001 0.00000 0.00013 0.00013 3.12999 D35 -1.10497 -0.00001 0.00000 -0.00003 -0.00003 -1.10499 D36 -1.01300 -0.00000 0.00000 -0.00001 -0.00001 -1.01301 D37 1.10510 0.00001 0.00000 0.00015 0.00015 1.10525 D38 -3.12973 -0.00000 0.00000 -0.00000 -0.00000 -3.12973 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.054167 0.001800 NO RMS Displacement 0.010531 0.001200 NO Predicted change in Energy=-3.644976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.586187 -1.926037 1.487184 2 6 0 0.018485 -0.899498 1.672659 3 8 0 1.297235 -0.946072 2.152459 4 6 0 2.288626 -0.039928 1.637790 5 6 0 6.131842 0.059877 2.352464 6 6 0 4.779643 0.456738 1.751196 7 6 0 3.630660 -0.436638 2.236622 8 6 0 -0.562221 0.478046 1.414179 9 1 0 -1.632318 0.376312 1.230350 10 1 0 -0.390797 1.145560 2.265332 11 1 0 -0.097909 0.938188 0.534065 12 1 0 2.040490 0.996936 1.904229 13 1 0 2.316102 -0.113690 0.542203 14 1 0 3.831187 -1.484521 1.980799 15 1 0 3.552662 -0.389671 3.330586 16 1 0 4.561749 1.504514 2.002528 17 1 0 4.840772 0.411614 0.654596 18 1 0 6.934383 0.711557 1.989813 19 1 0 6.113910 0.128561 3.446768 20 1 0 6.394070 -0.971847 2.089511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205741 0.000000 3 O 2.224904 1.366593 0.000000 4 C 3.441604 2.427677 1.438346 0.000000 5 C 7.058645 6.225405 4.942202 3.910375 0.000000 6 C 5.877027 4.951178 3.775719 2.542578 1.532144 7 C 4.534508 3.685119 2.389870 1.522181 2.552618 8 C 2.405311 1.517122 2.455758 2.906136 6.772424 9 H 2.541883 2.132717 3.343840 3.963971 7.851208 10 H 3.174649 2.168187 2.690189 2.996414 6.612951 11 H 3.057881 2.164956 2.848870 2.805435 6.548878 12 H 3.951851 2.781832 2.095072 1.098930 4.221156 13 H 3.549771 2.678520 2.079393 1.098411 4.226943 14 H 4.466742 3.869612 2.596211 2.141027 2.795767 15 H 4.784205 3.936884 2.604711 2.141417 2.794814 16 H 6.207697 5.150663 4.084716 2.772259 2.162088 17 H 5.967387 5.099992 4.079653 2.772005 2.161790 18 H 7.985519 7.108146 5.878064 4.719292 1.095571 19 H 7.276856 6.431063 5.102003 4.234806 1.096603 20 H 7.070874 6.389607 5.097289 4.234052 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.352527 4.369590 0.000000 9 H 6.433583 5.419632 1.090528 0.000000 10 H 5.241399 4.321608 1.095181 1.790057 0.000000 11 H 5.050120 4.323317 1.096320 1.776213 1.768071 12 H 2.796102 2.166624 2.698797 3.785342 2.462447 13 H 2.802871 2.168736 3.065165 4.037780 3.447055 14 H 2.172733 1.097139 4.845076 5.820289 4.982312 15 H 2.171718 1.097746 4.621452 5.646393 4.363780 16 H 1.099309 2.165594 5.258789 6.343151 4.972487 17 H 1.099230 2.164882 5.456530 6.498742 5.522904 18 H 2.182837 3.506259 7.522298 8.606832 7.343197 19 H 2.182414 2.819651 6.987438 8.060890 6.688893 20 H 2.182129 2.818603 7.137804 8.184045 7.109764 11 12 13 14 15 11 H 0.000000 12 H 2.540384 0.000000 13 H 2.633241 1.778923 0.000000 14 H 4.837391 3.061060 2.498844 0.000000 15 H 4.786482 2.498768 3.062732 1.760169 0.000000 16 H 4.918284 2.573721 3.129547 3.077096 2.523872 17 H 4.968136 3.121821 2.581189 2.524560 3.076070 18 H 7.184963 4.902954 4.909698 3.801666 3.800844 19 H 6.908402 4.441424 4.787330 3.156251 2.615731 20 H 6.943589 4.781641 4.445269 2.615916 3.154804 16 17 18 19 20 16 H 0.000000 17 H 1.757614 0.000000 18 H 2.501667 2.501195 0.000000 19 H 2.527505 3.081756 1.770813 0.000000 20 H 3.081774 2.526990 1.770799 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5039147 0.7082205 0.6602196 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9387305038 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002061 -0.009889 0.005877 Rot= 0.999998 0.001705 -0.000343 0.000163 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.319107659 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001806701 0.000216893 0.004722462 2 6 0.002031918 0.001176684 -0.005205731 3 8 0.000814518 -0.004238452 -0.002505771 4 6 -0.001040346 0.002834160 0.003005517 5 6 -0.000003904 0.000001360 -0.000002858 6 6 0.000004461 -0.000000375 0.000002022 7 6 0.000004621 0.000004639 0.000002389 8 6 0.000002353 0.000001127 -0.000017668 9 1 -0.000001487 0.000000297 0.000003519 10 1 0.000000999 -0.000003243 0.000003870 11 1 0.000000778 -0.000000983 -0.000002779 12 1 -0.000010423 0.000009443 -0.000000680 13 1 0.000004944 -0.000003234 -0.000003795 14 1 -0.000003286 0.000000466 -0.000001383 15 1 0.000000294 -0.000000808 0.000001214 16 1 0.000000819 0.000000440 0.000000210 17 1 0.000001848 0.000000455 -0.000000392 18 1 -0.000000007 0.000000426 -0.000000025 19 1 -0.000001206 0.000000652 0.000000042 20 1 -0.000000193 0.000000052 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205731 RMS 0.001299238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006196576 RMS 0.000827105 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-05 DEPred=-3.64D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 1.1852D+00 2.0858D-01 Trust test= 9.95D-01 RLast= 6.95D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00227 0.00242 0.00264 0.00324 Eigenvalues --- 0.03530 0.03564 0.04018 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05994 0.06378 Eigenvalues --- 0.06571 0.07973 0.08296 0.10723 0.11160 Eigenvalues --- 0.12802 0.13722 0.13880 0.14537 0.14716 Eigenvalues --- 0.15082 0.16044 0.16599 0.17695 0.18191 Eigenvalues --- 0.20778 0.21304 0.24121 0.26279 0.29123 Eigenvalues --- 0.29511 0.31496 0.32907 0.33807 0.34236 Eigenvalues --- 0.34518 0.34689 0.34794 0.34797 0.34852 Eigenvalues --- 0.34940 0.35020 0.35047 0.35158 0.35570 Eigenvalues --- 0.36983 0.43773 0.900391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36643030D-07 EMin= 1.24485617D-03 Quartic linear search produced a step of -0.00204. Iteration 1 RMS(Cart)= 0.00169216 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27852 -0.00001 -0.00000 -0.00001 -0.00001 2.27851 R2 2.58249 0.00001 0.00000 0.00003 0.00003 2.58252 R3 2.86695 -0.00000 -0.00000 0.00007 0.00007 2.86702 R4 2.71808 0.00000 0.00000 0.00003 0.00003 2.71811 R5 2.87650 0.00000 -0.00000 0.00000 0.00000 2.87651 R6 2.07668 0.00001 0.00000 0.00000 0.00000 2.07668 R7 2.07570 0.00000 0.00000 0.00002 0.00002 2.07572 R8 2.89533 -0.00001 -0.00000 -0.00003 -0.00003 2.89530 R9 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R10 2.07228 -0.00000 0.00000 0.00000 0.00000 2.07228 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89931 0.00000 0.00000 0.00001 0.00001 2.89933 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07724 0.00000 -0.00000 -0.00000 -0.00000 2.07724 R15 2.07329 -0.00000 -0.00000 0.00000 0.00000 2.07329 R16 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 R17 2.06080 0.00000 0.00000 0.00001 0.00001 2.06080 R18 2.06959 0.00000 -0.00000 -0.00001 -0.00001 2.06959 R19 2.07175 0.00000 0.00000 0.00000 0.00000 2.07175 A1 2.08777 0.00009 0.00001 0.00024 0.00024 2.08801 A2 2.15902 -0.00007 -0.00000 -0.00026 -0.00026 2.15876 A3 2.03636 -0.00004 -0.00001 0.00003 0.00002 2.03638 A4 2.09192 -0.00008 -0.00001 -0.00034 -0.00035 2.09157 A5 1.87835 0.00001 0.00000 0.00007 0.00007 1.87842 A6 1.93053 -0.00001 0.00000 0.00002 0.00002 1.93055 A7 1.90904 -0.00000 -0.00000 -0.00010 -0.00010 1.90895 A8 1.92793 0.00000 -0.00000 0.00001 0.00001 1.92795 A9 1.93140 -0.00001 0.00000 -0.00002 -0.00002 1.93138 A10 1.88687 0.00000 0.00000 0.00001 0.00001 1.88688 A11 1.94177 0.00000 0.00000 0.00000 0.00000 1.94177 A12 1.94009 -0.00000 0.00000 -0.00001 -0.00001 1.94008 A13 1.93978 -0.00000 -0.00000 0.00000 0.00000 1.93978 A14 1.88078 0.00000 0.00000 -0.00000 -0.00000 1.88078 A15 1.88086 0.00000 -0.00000 -0.00000 -0.00000 1.88086 A16 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A17 1.96703 -0.00000 -0.00000 -0.00001 -0.00001 1.96702 A18 1.90932 -0.00000 0.00000 -0.00001 -0.00001 1.90931 A19 1.90899 -0.00000 -0.00000 -0.00001 -0.00001 1.90898 A20 1.91157 0.00000 0.00000 0.00001 0.00001 1.91158 A21 1.91068 0.00000 -0.00000 0.00001 0.00001 1.91069 A22 1.85275 -0.00000 0.00000 0.00000 0.00000 1.85275 A23 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A24 1.89476 -0.00000 -0.00000 -0.00005 -0.00005 1.89471 A25 1.89468 0.00000 -0.00000 0.00004 0.00004 1.89472 A26 1.92356 0.00000 0.00000 -0.00001 -0.00000 1.92356 A27 1.92154 -0.00000 -0.00000 0.00001 0.00001 1.92155 A28 1.86108 0.00000 0.00000 0.00000 0.00000 1.86108 A29 1.89612 0.00000 0.00000 -0.00010 -0.00010 1.89602 A30 1.94024 -0.00001 0.00000 0.00010 0.00010 1.94035 A31 1.93453 0.00000 -0.00000 -0.00001 -0.00001 1.93452 A32 1.91927 0.00000 0.00000 -0.00002 -0.00002 1.91925 A33 1.89591 0.00000 -0.00000 -0.00005 -0.00006 1.89585 A34 1.87738 0.00000 0.00000 0.00008 0.00008 1.87746 D1 2.45044 0.00620 -0.00000 0.00000 -0.00000 2.45044 D2 -0.70010 0.00386 -0.00005 0.00037 0.00032 -0.69978 D3 0.18528 -0.00122 0.00002 0.00132 0.00135 0.18663 D4 2.29948 -0.00122 0.00003 0.00130 0.00132 2.30080 D5 -1.89657 -0.00122 0.00003 0.00146 0.00148 -1.89508 D6 -2.94695 0.00123 0.00007 0.00093 0.00100 -2.94595 D7 -0.83276 0.00122 0.00007 0.00091 0.00098 -0.83178 D8 1.25438 0.00122 0.00007 0.00107 0.00114 1.25553 D9 -3.02831 -0.00001 0.00001 -0.00270 -0.00270 -3.03101 D10 1.14732 -0.00001 0.00000 -0.00277 -0.00277 1.14455 D11 -0.92908 -0.00001 0.00001 -0.00274 -0.00274 -0.93182 D12 3.13392 0.00000 0.00000 -0.00017 -0.00017 3.13375 D13 0.99934 0.00000 0.00000 -0.00014 -0.00013 0.99921 D14 -1.01730 0.00000 0.00000 -0.00013 -0.00013 -1.01743 D15 -1.04008 -0.00000 0.00000 -0.00010 -0.00010 -1.04018 D16 3.10852 -0.00000 0.00000 -0.00006 -0.00006 3.10846 D17 1.09188 0.00000 0.00000 -0.00006 -0.00006 1.09183 D18 1.04888 -0.00000 0.00000 -0.00009 -0.00009 1.04879 D19 -1.08571 -0.00000 0.00000 -0.00005 -0.00005 -1.08575 D20 -3.10234 -0.00000 0.00000 -0.00005 -0.00005 -3.10239 D21 3.14070 0.00000 0.00000 0.00001 0.00001 3.14071 D22 -1.01146 0.00000 0.00000 0.00001 0.00001 -1.01145 D23 1.01105 -0.00000 0.00000 0.00001 0.00001 1.01106 D24 -1.04632 0.00000 0.00000 0.00001 0.00001 -1.04632 D25 1.08470 0.00000 0.00000 0.00001 0.00001 1.08471 D26 3.10721 -0.00000 0.00000 0.00000 0.00000 3.10721 D27 1.04465 0.00000 0.00000 0.00001 0.00001 1.04466 D28 -3.10751 0.00000 0.00000 0.00001 0.00001 -3.10750 D29 -1.08500 -0.00000 0.00000 0.00000 0.00000 -1.08500 D30 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D31 -1.02345 -0.00000 -0.00000 -0.00003 -0.00003 -1.02348 D32 1.02476 -0.00000 0.00000 -0.00003 -0.00003 1.02473 D33 1.01173 0.00000 0.00000 0.00004 0.00004 1.01177 D34 3.12999 -0.00000 -0.00000 -0.00003 -0.00003 3.12996 D35 -1.10499 0.00000 0.00000 -0.00002 -0.00002 -1.10501 D36 -1.01301 0.00000 0.00000 0.00003 0.00003 -1.01298 D37 1.10525 -0.00000 -0.00000 -0.00004 -0.00004 1.10521 D38 -3.12973 -0.00000 0.00000 -0.00003 -0.00003 -3.12976 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005996 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-6.869905D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.587474 -1.925257 1.485573 2 6 0 0.018310 -0.899573 1.672105 3 8 0 1.297417 -0.947739 2.150844 4 6 0 2.288724 -0.041373 1.636358 5 6 0 6.131462 0.060748 2.353220 6 6 0 4.779445 0.456570 1.750899 7 6 0 3.630592 -0.437016 2.236269 8 6 0 -0.561494 0.478758 1.415585 9 1 0 -1.631998 0.378103 1.233523 10 1 0 -0.388036 1.145574 2.266869 11 1 0 -0.098321 0.938999 0.534921 12 1 0 2.039873 0.995528 1.901992 13 1 0 2.316936 -0.115819 0.540824 14 1 0 3.831745 -1.484974 1.981245 15 1 0 3.551947 -0.389366 3.330160 16 1 0 4.560926 1.504417 2.001393 17 1 0 4.841243 0.410729 0.654366 18 1 0 6.933916 0.712556 1.990604 19 1 0 6.112847 0.130165 3.447466 20 1 0 6.394323 -0.971032 2.091118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205735 0.000000 3 O 2.225071 1.366611 0.000000 4 C 3.441551 2.427460 1.438362 0.000000 5 C 7.059825 6.225492 4.942266 3.910365 0.000000 6 C 5.877697 4.951134 3.775786 2.542588 1.532128 7 C 4.535470 3.685216 2.389945 1.522181 2.552606 8 C 2.405174 1.517159 2.455820 2.905688 6.771229 9 H 2.541658 2.132681 3.343772 3.963622 7.850207 10 H 3.174933 2.168291 2.690013 2.995235 6.609701 11 H 3.057282 2.164980 2.849399 2.805758 6.548872 12 H 3.950613 2.780462 2.095102 1.098932 4.221198 13 H 3.549960 2.679132 2.079345 1.098422 4.226886 14 H 4.468673 3.870471 2.596190 2.140991 2.795768 15 H 4.785005 3.936501 2.604894 2.141447 2.794801 16 H 6.207637 5.150044 4.084838 2.772295 2.162070 17 H 5.968141 5.100330 4.079655 2.772013 2.161772 18 H 7.986515 7.108164 5.878127 4.719291 1.095571 19 H 7.277918 6.430836 5.102105 4.234791 1.096604 20 H 7.072675 6.390166 5.097309 4.234031 1.096523 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.351500 4.368724 0.000000 9 H 6.432762 5.418927 1.090531 0.000000 10 H 5.238683 4.319131 1.095178 1.790044 0.000000 11 H 5.050142 4.323516 1.096321 1.776180 1.768121 12 H 2.796168 2.166635 2.696433 3.782949 2.459754 13 H 2.802831 2.168731 3.066608 4.039538 3.447784 14 H 2.172737 1.097140 4.845282 5.820879 4.980754 15 H 2.171733 1.097748 4.619484 5.644305 4.360056 16 H 1.099309 2.165607 5.256837 6.341176 4.969051 17 H 1.099230 2.164895 5.456523 6.499180 5.521369 18 H 2.182827 3.506254 7.521069 8.605807 7.339946 19 H 2.182394 2.819625 6.985477 8.058886 6.684784 20 H 2.182116 2.818591 7.137340 8.183976 7.107130 11 12 13 14 15 11 H 0.000000 12 H 2.538494 0.000000 13 H 2.635553 1.778941 0.000000 14 H 4.838689 3.061041 2.498808 0.000000 15 H 4.785642 2.498792 3.062756 1.760175 0.000000 16 H 4.917196 2.573821 3.129524 3.077104 2.523901 17 H 4.969167 3.121896 2.581137 2.524556 3.076087 18 H 7.184890 4.903017 4.909641 3.801669 3.800836 19 H 6.907658 4.441448 4.787277 3.156249 2.615699 20 H 6.944379 4.781669 4.445210 2.615916 3.154784 16 17 18 19 20 16 H 0.000000 17 H 1.757616 0.000000 18 H 2.501648 2.501182 0.000000 19 H 2.527480 3.081737 1.770814 0.000000 20 H 3.081760 2.526971 1.770800 1.769616 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5055868 0.7081964 0.6602279 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9411021760 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000172 0.001547 -0.000466 Rot= 1.000000 -0.000265 0.000009 -0.000005 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319107720 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001769119 0.000178828 0.004751401 2 6 0.002011206 0.001222527 -0.005248638 3 8 0.000780194 -0.004227945 -0.002525106 4 6 -0.001019044 0.002830067 0.003017117 5 6 0.000002230 -0.000000742 0.000001030 6 6 -0.000002666 -0.000001032 -0.000000467 7 6 0.000000108 -0.000000830 -0.000001744 8 6 -0.000003957 0.000000434 0.000003507 9 1 0.000000212 -0.000000589 0.000001723 10 1 -0.000000659 0.000001639 -0.000000525 11 1 0.000001288 -0.000001982 -0.000000961 12 1 -0.000000076 -0.000001721 0.000000565 13 1 0.000000161 0.000000030 0.000001003 14 1 0.000001949 -0.000000376 0.000001171 15 1 -0.000000704 0.000000607 -0.000000450 16 1 -0.000000818 0.000000054 -0.000000060 17 1 -0.000000312 0.000000404 -0.000000128 18 1 -0.000000294 0.000000179 0.000000108 19 1 0.000000161 0.000000090 0.000000108 20 1 0.000000139 0.000000359 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248638 RMS 0.001302795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006197605 RMS 0.000827106 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-08 DEPred=-6.87D-08 R= 8.78D-01 Trust test= 8.78D-01 RLast= 5.66D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00128 0.00227 0.00241 0.00262 0.00324 Eigenvalues --- 0.03556 0.03584 0.04019 0.04158 0.04625 Eigenvalues --- 0.05183 0.05422 0.05469 0.06000 0.06383 Eigenvalues --- 0.06569 0.07976 0.08296 0.10727 0.11158 Eigenvalues --- 0.12822 0.13690 0.13938 0.14549 0.14987 Eigenvalues --- 0.15230 0.16056 0.16599 0.17742 0.18623 Eigenvalues --- 0.20778 0.21267 0.24192 0.26721 0.29103 Eigenvalues --- 0.29514 0.31523 0.33053 0.33863 0.34280 Eigenvalues --- 0.34576 0.34689 0.34796 0.34800 0.34854 Eigenvalues --- 0.34944 0.35026 0.35061 0.35233 0.35570 Eigenvalues --- 0.36986 0.43906 0.900401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.40510182D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09605 -0.09605 Iteration 1 RMS(Cart)= 0.00018301 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27851 0.00000 -0.00000 0.00000 0.00000 2.27851 R2 2.58252 -0.00000 0.00000 -0.00002 -0.00002 2.58250 R3 2.86702 0.00000 0.00001 -0.00001 0.00000 2.86702 R4 2.71811 -0.00000 0.00000 -0.00001 -0.00001 2.71810 R5 2.87651 0.00000 0.00000 0.00000 0.00000 2.87651 R6 2.07668 -0.00000 0.00000 -0.00000 -0.00000 2.07668 R7 2.07572 -0.00000 0.00000 -0.00000 -0.00000 2.07571 R8 2.89530 0.00000 -0.00000 0.00001 0.00001 2.89531 R9 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 R10 2.07228 0.00000 0.00000 -0.00000 -0.00000 2.07228 R11 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 R12 2.89933 -0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07724 0.00000 -0.00000 0.00000 0.00000 2.07724 R15 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R16 2.07444 -0.00000 0.00000 -0.00000 -0.00000 2.07444 R17 2.06080 -0.00000 0.00000 -0.00000 0.00000 2.06080 R18 2.06959 0.00000 -0.00000 -0.00000 -0.00000 2.06958 R19 2.07175 0.00000 0.00000 0.00001 0.00001 2.07175 A1 2.08801 0.00001 0.00002 -0.00004 -0.00002 2.08799 A2 2.15876 -0.00003 -0.00003 0.00003 0.00000 2.15876 A3 2.03638 0.00000 0.00000 0.00001 0.00002 2.03640 A4 2.09157 0.00002 -0.00003 0.00010 0.00007 2.09163 A5 1.87842 -0.00000 0.00001 -0.00001 -0.00000 1.87842 A6 1.93055 -0.00000 0.00000 -0.00001 -0.00001 1.93054 A7 1.90895 0.00000 -0.00001 0.00001 0.00000 1.90895 A8 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A9 1.93138 -0.00000 -0.00000 0.00000 0.00000 1.93138 A10 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A11 1.94177 -0.00000 0.00000 -0.00000 -0.00000 1.94177 A12 1.94008 0.00000 -0.00000 0.00000 0.00000 1.94008 A13 1.93978 0.00000 0.00000 0.00000 0.00000 1.93978 A14 1.88078 -0.00000 -0.00000 0.00000 0.00000 1.88078 A15 1.88086 0.00000 -0.00000 0.00000 0.00000 1.88086 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96702 0.00000 -0.00000 0.00000 0.00000 1.96703 A18 1.90931 0.00000 -0.00000 0.00000 0.00000 1.90931 A19 1.90898 0.00000 -0.00000 0.00000 0.00000 1.90899 A20 1.91158 -0.00000 0.00000 -0.00001 -0.00001 1.91157 A21 1.91069 -0.00000 0.00000 0.00000 0.00000 1.91069 A22 1.85275 -0.00000 0.00000 -0.00000 -0.00000 1.85275 A23 1.96496 -0.00000 0.00000 -0.00001 -0.00000 1.96496 A24 1.89471 0.00000 -0.00000 0.00003 0.00002 1.89474 A25 1.89472 -0.00000 0.00000 -0.00001 -0.00001 1.89471 A26 1.92356 -0.00000 -0.00000 -0.00000 -0.00000 1.92356 A27 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A28 1.86108 -0.00000 0.00000 -0.00000 -0.00000 1.86108 A29 1.89602 -0.00000 -0.00001 -0.00000 -0.00001 1.89601 A30 1.94035 0.00000 0.00001 0.00005 0.00006 1.94040 A31 1.93452 -0.00000 -0.00000 -0.00006 -0.00006 1.93446 A32 1.91925 -0.00000 -0.00000 0.00000 0.00000 1.91925 A33 1.89585 0.00000 -0.00001 -0.00000 -0.00001 1.89584 A34 1.87746 0.00000 0.00001 0.00001 0.00002 1.87748 D1 2.45044 0.00620 -0.00000 0.00000 0.00000 2.45044 D2 -0.69978 0.00384 0.00003 -0.00006 -0.00003 -0.69981 D3 0.18663 -0.00123 0.00013 0.00030 0.00043 0.18706 D4 2.30080 -0.00123 0.00013 0.00033 0.00046 2.30126 D5 -1.89508 -0.00123 0.00014 0.00034 0.00048 -1.89460 D6 -2.94595 0.00123 0.00010 0.00036 0.00046 -2.94549 D7 -0.83178 0.00123 0.00009 0.00040 0.00049 -0.83128 D8 1.25553 0.00123 0.00011 0.00040 0.00051 1.25604 D9 -3.03101 0.00000 -0.00026 0.00030 0.00004 -3.03097 D10 1.14455 0.00000 -0.00027 0.00031 0.00004 1.14460 D11 -0.93182 0.00000 -0.00026 0.00031 0.00004 -0.93178 D12 3.13375 0.00000 -0.00002 -0.00000 -0.00002 3.13373 D13 0.99921 0.00000 -0.00001 -0.00002 -0.00003 0.99918 D14 -1.01743 -0.00000 -0.00001 -0.00002 -0.00003 -1.01746 D15 -1.04018 -0.00000 -0.00001 -0.00002 -0.00003 -1.04021 D16 3.10846 -0.00000 -0.00001 -0.00003 -0.00004 3.10842 D17 1.09183 -0.00000 -0.00001 -0.00004 -0.00004 1.09179 D18 1.04879 0.00000 -0.00001 -0.00001 -0.00002 1.04877 D19 -1.08575 0.00000 -0.00000 -0.00003 -0.00003 -1.08579 D20 -3.10239 -0.00000 -0.00000 -0.00003 -0.00004 -3.10242 D21 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 D22 -1.01145 -0.00000 0.00000 0.00000 0.00001 -1.01144 D23 1.01106 0.00000 0.00000 0.00000 0.00000 1.01106 D24 -1.04632 0.00000 0.00000 0.00001 0.00001 -1.04631 D25 1.08471 -0.00000 0.00000 0.00000 0.00000 1.08471 D26 3.10721 -0.00000 0.00000 0.00000 0.00000 3.10721 D27 1.04466 0.00000 0.00000 0.00001 0.00001 1.04467 D28 -3.10750 -0.00000 0.00000 0.00000 0.00001 -3.10750 D29 -1.08500 0.00000 0.00000 0.00000 0.00000 -1.08499 D30 3.14151 -0.00000 0.00000 0.00000 0.00001 3.14152 D31 -1.02348 0.00000 -0.00000 0.00003 0.00003 -1.02345 D32 1.02473 0.00000 -0.00000 0.00003 0.00003 1.02476 D33 1.01177 -0.00000 0.00000 0.00000 0.00001 1.01177 D34 3.12996 0.00000 -0.00000 0.00003 0.00003 3.12999 D35 -1.10501 0.00000 -0.00000 0.00003 0.00002 -1.10499 D36 -1.01298 -0.00000 0.00000 0.00001 0.00001 -1.01297 D37 1.10521 0.00000 -0.00000 0.00004 0.00004 1.10525 D38 -3.12976 0.00000 -0.00000 0.00003 0.00003 -3.12973 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-9.314554D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2057 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3666 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5172 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5222 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0989 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0984 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6343 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.6877 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.676 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.8381 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.6257 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.6122 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3746 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4632 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6599 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1104 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2554 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1585 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1412 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7608 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7654 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5867 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7021 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3953 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3767 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5255 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4746 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1547 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.584 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5591 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5596 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2118 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0968 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6321 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.6339 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1737 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.8396 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9648 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.6242 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5706 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 140.4 -DE/DX = 0.0062 ! ! D2 D(8,2,3,4) -40.0945 -DE/DX = 0.0038 ! ! D3 D(1,2,8,9) 10.693 -DE/DX = -0.0012 ! ! D4 D(1,2,8,10) 131.8263 -DE/DX = -0.0012 ! ! D5 D(1,2,8,11) -108.5802 -DE/DX = -0.0012 ! ! D6 D(3,2,8,9) -168.7905 -DE/DX = 0.0012 ! ! D7 D(3,2,8,10) -47.6572 -DE/DX = 0.0012 ! ! D8 D(3,2,8,11) 71.9363 -DE/DX = 0.0012 ! ! D9 D(2,3,4,7) -173.664 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.578 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -53.3893 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5506 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2502 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2945 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.5978 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.1018 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.5571 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0912 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.2091 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7538 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9495 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9518 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9292 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9496 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1491 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0301 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8546 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0467 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1658 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9953 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6412 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7127 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.97 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3335 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3125 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0396 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3239 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01472121 RMS(Int)= 0.00407794 Iteration 2 RMS(Cart)= 0.00015168 RMS(Int)= 0.00407595 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00407595 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407595 Iteration 1 RMS(Cart)= 0.00563863 RMS(Int)= 0.00156059 Iteration 2 RMS(Cart)= 0.00215927 RMS(Int)= 0.00173513 Iteration 3 RMS(Cart)= 0.00082662 RMS(Int)= 0.00188031 Iteration 4 RMS(Cart)= 0.00031643 RMS(Int)= 0.00194452 Iteration 5 RMS(Cart)= 0.00012112 RMS(Int)= 0.00197020 Iteration 6 RMS(Cart)= 0.00004636 RMS(Int)= 0.00198018 Iteration 7 RMS(Cart)= 0.00001775 RMS(Int)= 0.00198403 Iteration 8 RMS(Cart)= 0.00000679 RMS(Int)= 0.00198550 Iteration 9 RMS(Cart)= 0.00000260 RMS(Int)= 0.00198607 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00198628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.610346 -1.924053 1.538462 2 6 0 0.016691 -0.903520 1.677455 3 8 0 1.297861 -0.956123 2.150152 4 6 0 2.284851 -0.039107 1.646351 5 6 0 6.130236 0.060970 2.349181 6 6 0 4.774803 0.463100 1.758812 7 6 0 3.630113 -0.441047 2.234367 8 6 0 -0.549231 0.475740 1.396027 9 1 0 -1.623993 0.385122 1.234881 10 1 0 -0.352190 1.161376 2.227034 11 1 0 -0.095400 0.907298 0.496134 12 1 0 2.034567 0.992755 1.929705 13 1 0 2.308766 -0.095792 0.549645 14 1 0 3.832770 -1.484267 1.961679 15 1 0 3.555820 -0.411213 3.329202 16 1 0 4.554773 1.506235 2.027067 17 1 0 4.832218 0.435103 0.661430 18 1 0 6.929614 0.720542 1.993874 19 1 0 6.115937 0.112681 3.444482 20 1 0 6.394523 -0.965800 2.069394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205811 0.000000 3 O 2.225378 1.366604 0.000000 4 C 3.456418 2.427494 1.438361 0.000000 5 C 7.073403 6.225504 4.942261 3.910367 0.000000 6 C 5.894649 4.951152 3.775774 2.542582 1.532136 7 C 4.545887 3.685221 2.389937 1.522186 2.552610 8 C 2.404793 1.517177 2.455745 2.891323 6.759868 9 H 2.540065 2.132677 3.342736 3.953269 7.840587 10 H 3.171852 2.168388 2.685587 2.955053 6.576295 11 H 3.060746 2.164982 2.854695 2.807895 6.550465 12 H 3.956818 2.780524 2.095104 1.098942 4.221219 13 H 3.583506 2.679177 2.079356 1.098431 4.226883 14 H 4.484842 3.870467 2.596194 2.141021 2.795759 15 H 4.780416 3.936505 2.604893 2.141451 2.794819 16 H 6.219651 5.150081 4.084830 2.772286 2.162090 17 H 5.996358 5.100345 4.079643 2.772007 2.161788 18 H 8.003267 7.108179 5.878119 4.719286 1.095575 19 H 7.281764 6.430852 5.102107 4.234800 1.096614 20 H 7.090016 6.390167 5.097311 4.234044 1.096533 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.336395 4.360072 0.000000 9 H 6.420683 5.411761 1.090547 0.000000 10 H 5.195467 4.292616 1.095215 1.790090 0.000000 11 H 5.050796 4.326538 1.096363 1.776235 1.768194 12 H 2.796182 2.166651 2.688518 3.773203 2.411109 13 H 2.802817 2.168744 3.034989 4.020873 3.387446 14 H 2.172745 1.097150 4.833583 5.813701 4.958198 15 H 2.171743 1.097758 4.623342 5.643651 4.354349 16 H 1.099320 2.165611 5.245091 6.329423 4.923129 17 H 1.099240 2.164908 5.431508 6.481821 5.464126 18 H 2.182829 3.506256 7.506695 8.593763 7.298861 19 H 2.182410 2.819629 6.982295 8.053761 6.664728 20 H 2.182134 2.818606 7.123705 8.174228 7.075864 11 12 13 14 15 11 H 0.000000 12 H 2.568888 0.000000 13 H 2.605584 1.778957 0.000000 14 H 4.826792 3.061078 2.498858 0.000000 15 H 4.805845 2.498786 3.062772 1.760189 0.000000 16 H 4.932199 2.573826 3.129506 3.077120 2.523899 17 H 4.952950 3.121915 2.581115 2.524584 3.076109 18 H 7.185327 4.903030 4.909627 3.801666 3.800850 19 H 6.921334 4.441471 4.787284 3.156232 2.615713 20 H 6.935614 4.781701 4.445217 2.615911 3.154824 16 17 18 19 20 16 H 0.000000 17 H 1.757630 0.000000 18 H 2.501657 2.501190 0.000000 19 H 2.527507 3.081763 1.770827 0.000000 20 H 3.081789 2.526992 1.770812 1.769632 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5263555 0.7083988 0.6594201 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9711155112 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.006622 -0.030654 0.007640 Rot= 0.999988 0.004847 -0.000399 0.000568 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319685509 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000769140 0.000200913 0.003525135 2 6 0.000734216 0.001328190 -0.001577312 3 8 0.000460069 -0.004129707 -0.003676998 4 6 -0.000769612 0.002528508 0.002786365 5 6 0.000003392 0.000000291 0.000004674 6 6 0.000003194 -0.000004608 0.000009481 7 6 -0.000004844 -0.000006188 0.000010303 8 6 0.000317558 0.000072970 -0.001096916 9 1 0.000067121 -0.000096622 -0.000003138 10 1 -0.000095586 -0.000105389 -0.000013009 11 1 -0.000075037 0.000236519 0.000015052 12 1 0.000002368 -0.000105557 -0.000025145 13 1 0.000106215 0.000090180 0.000047057 14 1 0.000018363 -0.000000701 0.000011910 15 1 0.000007974 -0.000008124 -0.000010907 16 1 0.000000003 -0.000006417 -0.000001504 17 1 -0.000001162 0.000001731 0.000001512 18 1 -0.000002790 -0.000002439 0.000001734 19 1 -0.000000535 -0.000000079 -0.000010028 20 1 -0.000001766 0.000006526 0.000001732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129707 RMS 0.001039436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005135343 RMS 0.000722355 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.00227 0.00241 0.00262 0.00324 Eigenvalues --- 0.03556 0.03583 0.04019 0.04158 0.04625 Eigenvalues --- 0.05183 0.05422 0.05469 0.06000 0.06383 Eigenvalues --- 0.06569 0.07976 0.08296 0.10727 0.11158 Eigenvalues --- 0.12822 0.13687 0.13938 0.14549 0.14987 Eigenvalues --- 0.15229 0.16056 0.16599 0.17742 0.18624 Eigenvalues --- 0.20779 0.21278 0.24193 0.26720 0.29104 Eigenvalues --- 0.29514 0.31525 0.33051 0.33865 0.34279 Eigenvalues --- 0.34575 0.34689 0.34796 0.34800 0.34854 Eigenvalues --- 0.34944 0.35026 0.35061 0.35235 0.35570 Eigenvalues --- 0.36988 0.43910 0.900401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.30642083D-05 EMin= 1.27604600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01011769 RMS(Int)= 0.00010358 Iteration 2 RMS(Cart)= 0.00015466 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001439 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27865 -0.00018 0.00000 0.00024 0.00024 2.27890 R2 2.58251 -0.00040 0.00000 -0.00177 -0.00177 2.58074 R3 2.86705 0.00022 0.00000 0.00009 0.00009 2.86714 R4 2.71811 0.00016 0.00000 -0.00021 -0.00021 2.71790 R5 2.87651 0.00003 0.00000 0.00011 0.00011 2.87663 R6 2.07670 -0.00011 0.00000 -0.00033 -0.00033 2.07637 R7 2.07573 -0.00005 0.00000 -0.00011 -0.00011 2.07562 R8 2.89532 -0.00000 0.00000 -0.00001 -0.00001 2.89531 R9 2.07034 -0.00000 0.00000 -0.00001 -0.00001 2.07032 R10 2.07230 -0.00001 0.00000 -0.00003 -0.00003 2.07227 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R12 2.89933 -0.00001 0.00000 -0.00001 -0.00001 2.89932 R13 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07726 -0.00000 0.00000 0.00000 0.00000 2.07726 R15 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R16 2.07446 -0.00001 0.00000 -0.00007 -0.00007 2.07439 R17 2.06084 -0.00006 0.00000 -0.00020 -0.00020 2.06064 R18 2.06966 -0.00009 0.00000 0.00018 0.00018 2.06984 R19 2.07183 0.00005 0.00000 -0.00027 -0.00027 2.07155 A1 2.08840 -0.00088 0.00000 -0.00298 -0.00306 2.08534 A2 2.15803 0.00010 0.00000 0.00027 0.00019 2.15822 A3 2.03627 0.00075 0.00000 0.00339 0.00331 2.03958 A4 2.09163 0.00081 0.00000 0.00551 0.00551 2.09714 A5 1.87841 -0.00007 0.00000 -0.00047 -0.00047 1.87794 A6 1.93054 -0.00002 0.00000 -0.00014 -0.00014 1.93040 A7 1.90895 0.00014 0.00000 0.00085 0.00085 1.90980 A8 1.92795 0.00003 0.00000 0.00005 0.00005 1.92800 A9 1.93138 -0.00005 0.00000 -0.00014 -0.00014 1.93125 A10 1.88688 -0.00001 0.00000 -0.00013 -0.00013 1.88675 A11 1.94176 0.00000 0.00000 -0.00000 -0.00000 1.94176 A12 1.94008 -0.00000 0.00000 -0.00001 -0.00001 1.94008 A13 1.93978 -0.00000 0.00000 -0.00000 -0.00000 1.93978 A14 1.88079 0.00000 0.00000 0.00000 0.00000 1.88079 A15 1.88086 -0.00000 0.00000 0.00000 0.00000 1.88087 A16 1.87774 0.00000 0.00000 0.00001 0.00001 1.87775 A17 1.96702 0.00001 0.00000 0.00002 0.00002 1.96703 A18 1.90932 -0.00000 0.00000 -0.00001 -0.00001 1.90931 A19 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A20 1.91157 -0.00000 0.00000 -0.00003 -0.00003 1.91155 A21 1.91070 -0.00000 0.00000 0.00003 0.00003 1.91073 A22 1.85275 0.00000 0.00000 -0.00001 -0.00001 1.85273 A23 1.96495 -0.00001 0.00000 -0.00008 -0.00008 1.96487 A24 1.89474 0.00002 0.00000 0.00015 0.00015 1.89489 A25 1.89471 0.00000 0.00000 0.00006 0.00006 1.89477 A26 1.92356 -0.00001 0.00000 -0.00006 -0.00006 1.92350 A27 1.92155 -0.00000 0.00000 0.00002 0.00002 1.92157 A28 1.86108 -0.00001 0.00000 -0.00009 -0.00009 1.86099 A29 1.89598 -0.00022 0.00000 -0.00143 -0.00143 1.89455 A30 1.94042 -0.00008 0.00000 -0.00024 -0.00025 1.94018 A31 1.93445 0.00042 0.00000 0.00219 0.00219 1.93664 A32 1.91925 0.00003 0.00000 -0.00134 -0.00134 1.91791 A33 1.89586 -0.00006 0.00000 0.00144 0.00144 1.89731 A34 1.87748 -0.00009 0.00000 -0.00057 -0.00058 1.87690 D1 2.51327 0.00514 0.00000 0.00000 0.00000 2.51327 D2 -0.66083 0.00407 0.00000 0.02236 0.02234 -0.63849 D3 0.17462 -0.00056 0.00000 -0.01241 -0.01240 0.16221 D4 2.28881 -0.00071 0.00000 -0.01517 -0.01516 2.27365 D5 -1.90705 -0.00060 0.00000 -0.01460 -0.01460 -1.92164 D6 -2.93304 0.00057 0.00000 -0.03569 -0.03570 -2.96875 D7 -0.81885 0.00042 0.00000 -0.03845 -0.03846 -0.85731 D8 1.26848 0.00053 0.00000 -0.03789 -0.03789 1.23059 D9 -3.03097 -0.00002 0.00000 -0.00505 -0.00505 -3.03601 D10 1.14460 0.00001 0.00000 -0.00472 -0.00472 1.13987 D11 -0.93178 -0.00005 0.00000 -0.00500 -0.00500 -0.93678 D12 3.13373 0.00005 0.00000 0.00016 0.00016 3.13389 D13 0.99918 0.00005 0.00000 0.00018 0.00018 0.99936 D14 -1.01746 0.00005 0.00000 0.00017 0.00017 -1.01729 D15 -1.04021 -0.00000 0.00000 -0.00028 -0.00028 -1.04049 D16 3.10842 -0.00000 0.00000 -0.00026 -0.00026 3.10817 D17 1.09178 -0.00001 0.00000 -0.00026 -0.00026 1.09152 D18 1.04877 -0.00004 0.00000 -0.00050 -0.00050 1.04827 D19 -1.08578 -0.00004 0.00000 -0.00048 -0.00048 -1.08627 D20 -3.10242 -0.00004 0.00000 -0.00049 -0.00049 -3.10291 D21 3.14072 0.00000 0.00000 0.00003 0.00003 3.14075 D22 -1.01145 0.00000 0.00000 0.00001 0.00001 -1.01144 D23 1.01106 -0.00000 0.00000 -0.00002 -0.00002 1.01104 D24 -1.04631 0.00000 0.00000 0.00003 0.00003 -1.04628 D25 1.08471 -0.00000 0.00000 0.00000 0.00000 1.08471 D26 3.10721 -0.00000 0.00000 -0.00002 -0.00002 3.10719 D27 1.04467 0.00000 0.00000 0.00003 0.00003 1.04470 D28 -3.10750 -0.00000 0.00000 0.00000 0.00000 -3.10749 D29 -1.08499 -0.00000 0.00000 -0.00002 -0.00002 -1.08501 D30 3.14152 -0.00001 0.00000 0.00004 0.00004 3.14156 D31 -1.02345 0.00001 0.00000 0.00014 0.00014 -1.02331 D32 1.02476 -0.00000 0.00000 0.00000 0.00000 1.02476 D33 1.01177 -0.00001 0.00000 0.00005 0.00005 1.01183 D34 3.12999 0.00001 0.00000 0.00016 0.00016 3.13015 D35 -1.10499 -0.00001 0.00000 0.00002 0.00002 -1.10497 D36 -1.01297 -0.00000 0.00000 0.00007 0.00007 -1.01290 D37 1.10524 0.00001 0.00000 0.00017 0.00017 1.10541 D38 -3.12973 -0.00000 0.00000 0.00003 0.00003 -3.12970 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.053105 0.001800 NO RMS Displacement 0.010135 0.001200 NO Predicted change in Energy=-3.660747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.609532 -1.924427 1.553068 2 6 0 0.014056 -0.901467 1.690838 3 8 0 1.298481 -0.954219 2.151838 4 6 0 2.284869 -0.036144 1.649105 5 6 0 6.131436 0.058838 2.346241 6 6 0 4.775341 0.463870 1.759397 7 6 0 3.630775 -0.441059 2.233749 8 6 0 -0.550915 0.474503 1.391704 9 1 0 -1.621163 0.377371 1.206779 10 1 0 -0.377894 1.162935 2.225869 11 1 0 -0.078342 0.907641 0.502457 12 1 0 2.035656 0.994694 1.936435 13 1 0 2.307368 -0.088747 0.552224 14 1 0 3.832388 -1.483509 1.957347 15 1 0 3.558234 -0.414847 3.328758 16 1 0 4.556459 1.506236 2.031512 17 1 0 4.830995 0.439550 0.661835 18 1 0 6.930689 0.719062 1.991884 19 1 0 6.118911 0.106872 3.441714 20 1 0 6.394572 -0.967152 2.062579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205939 0.000000 3 O 2.222688 1.365669 0.000000 4 C 3.457223 2.430456 1.438250 0.000000 5 C 7.071288 6.226883 4.941814 3.910383 0.000000 6 C 5.894353 4.953653 3.775386 2.542564 1.532132 7 C 4.543558 3.686107 2.389485 1.522245 2.552617 8 C 2.405066 1.517224 2.457502 2.892868 6.762967 9 H 2.538028 2.131591 3.345234 3.952687 7.842361 10 H 3.168299 2.168326 2.701491 2.976701 6.603399 11 H 3.067011 2.166486 2.842995 2.791110 6.533096 12 H 3.957937 2.782556 2.094777 1.098769 4.221277 13 H 3.588833 2.686305 2.079822 1.098372 4.226555 14 H 4.482021 3.871623 2.595893 2.141190 2.795656 15 H 4.775163 3.934562 2.604332 2.141520 2.794832 16 H 6.219794 5.152332 4.084451 2.772237 2.162074 17 H 5.998501 5.104907 4.079381 2.771957 2.161784 18 H 8.002220 7.110313 5.877688 4.719266 1.095568 19 H 7.277713 6.430519 5.101592 4.234830 1.096597 20 H 7.087556 6.391673 5.096889 4.234075 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.338943 4.362777 0.000000 9 H 6.420914 5.413627 1.090442 0.000000 10 H 5.221313 4.317671 1.095311 1.789238 0.000000 11 H 5.033395 4.309746 1.096218 1.776951 1.767782 12 H 2.796246 2.166607 2.694008 3.779658 2.436657 13 H 2.802417 2.168653 3.031792 4.009872 3.402709 14 H 2.172701 1.097154 4.833954 5.810977 4.980185 15 H 2.171725 1.097722 4.629063 5.653013 4.381650 16 H 1.099310 2.165583 5.249676 6.333841 4.950098 17 H 1.099240 2.164928 5.431287 6.475428 5.486529 18 H 2.182818 3.506252 7.509621 8.594609 7.325786 19 H 2.182389 2.819615 6.987437 8.060822 6.693431 20 H 2.182121 2.818624 7.125182 8.172646 7.101423 11 12 13 14 15 11 H 0.000000 12 H 2.555946 0.000000 13 H 2.585900 1.778683 0.000000 14 H 4.809170 3.061074 2.499083 0.000000 15 H 4.791830 2.498722 3.062702 1.760103 0.000000 16 H 4.917083 2.573939 3.129005 3.077069 2.523859 17 H 4.934176 3.121972 2.580659 2.524623 3.076100 18 H 7.168016 4.903100 4.909202 3.801575 3.800846 19 H 6.905534 4.441516 4.786990 3.156080 2.615725 20 H 6.917184 4.781725 4.444997 2.615814 3.154847 16 17 18 19 20 16 H 0.000000 17 H 1.757613 0.000000 18 H 2.501635 2.501174 0.000000 19 H 2.527478 3.081742 1.770810 0.000000 20 H 3.081764 2.526987 1.770801 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5243318 0.7083843 0.6591618 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9591027715 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002193 -0.008581 0.005608 Rot= 0.999999 0.001548 -0.000351 0.000181 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.319721881 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001624455 0.000393417 0.004469424 2 6 0.001815567 0.000821644 -0.004859159 3 8 0.000762721 -0.003841198 -0.002514593 4 6 -0.000952543 0.002614258 0.002916365 5 6 -0.000000993 0.000000511 -0.000000786 6 6 0.000000906 -0.000001398 0.000000900 7 6 0.000002941 0.000003866 0.000001204 8 6 0.000009992 0.000002205 -0.000018219 9 1 -0.000002070 0.000000963 0.000003498 10 1 0.000000733 -0.000001866 0.000005730 11 1 -0.000002547 -0.000000944 -0.000003358 12 1 -0.000014981 0.000009034 0.000000205 13 1 0.000005435 -0.000000643 -0.000001293 14 1 -0.000000615 -0.000000080 -0.000000183 15 1 -0.000000403 -0.000000589 0.000000326 16 1 0.000000368 0.000000190 0.000000148 17 1 0.000000449 0.000000519 -0.000000261 18 1 -0.000000164 0.000000111 -0.000000058 19 1 -0.000000503 -0.000000003 0.000000060 20 1 0.000000163 0.000000004 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859159 RMS 0.001212846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005852006 RMS 0.000781205 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-05 DEPred=-3.66D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 1.1852D+00 2.2098D-01 Trust test= 9.94D-01 RLast= 7.37D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00227 0.00241 0.00261 0.00322 Eigenvalues --- 0.03531 0.03556 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05996 0.06378 Eigenvalues --- 0.06565 0.07976 0.08296 0.10726 0.11156 Eigenvalues --- 0.12821 0.13691 0.13936 0.14548 0.14981 Eigenvalues --- 0.15217 0.16055 0.16599 0.17744 0.18718 Eigenvalues --- 0.20774 0.21264 0.24206 0.26785 0.29106 Eigenvalues --- 0.29516 0.31525 0.33067 0.33865 0.34287 Eigenvalues --- 0.34587 0.34689 0.34797 0.34801 0.34854 Eigenvalues --- 0.34952 0.35029 0.35062 0.35251 0.35570 Eigenvalues --- 0.36986 0.43948 0.900371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.47961934D-07 EMin= 1.30158477D-03 Quartic linear search produced a step of -0.00220. Iteration 1 RMS(Cart)= 0.00195268 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27890 -0.00000 -0.00000 -0.00000 -0.00000 2.27889 R2 2.58074 -0.00000 0.00000 -0.00002 -0.00002 2.58072 R3 2.86714 0.00000 -0.00000 0.00007 0.00007 2.86721 R4 2.71790 -0.00000 0.00000 0.00001 0.00001 2.71791 R5 2.87663 0.00000 -0.00000 -0.00000 -0.00000 2.87662 R6 2.07637 0.00001 0.00000 0.00000 0.00000 2.07637 R7 2.07562 0.00000 0.00000 0.00001 0.00001 2.07563 R8 2.89531 -0.00000 0.00000 -0.00001 -0.00001 2.89530 R9 2.07032 0.00000 0.00000 -0.00000 -0.00000 2.07032 R10 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89932 0.00000 0.00000 0.00000 0.00000 2.89932 R13 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R14 2.07726 0.00000 -0.00000 -0.00000 -0.00000 2.07726 R15 2.07332 0.00000 -0.00000 0.00000 0.00000 2.07332 R16 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 R17 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R18 2.06984 0.00000 -0.00000 -0.00000 -0.00000 2.06983 R19 2.07155 0.00000 0.00000 0.00000 0.00000 2.07156 A1 2.08534 0.00008 0.00001 0.00018 0.00018 2.08552 A2 2.15822 -0.00006 -0.00000 -0.00023 -0.00023 2.15799 A3 2.03958 -0.00004 -0.00001 0.00005 0.00005 2.03963 A4 2.09714 -0.00007 -0.00001 -0.00022 -0.00023 2.09691 A5 1.87794 0.00001 0.00000 0.00006 0.00006 1.87800 A6 1.93040 -0.00001 0.00000 -0.00002 -0.00002 1.93039 A7 1.90980 0.00000 -0.00000 -0.00008 -0.00009 1.90972 A8 1.92800 0.00001 -0.00000 0.00003 0.00003 1.92803 A9 1.93125 -0.00000 0.00000 0.00001 0.00001 1.93125 A10 1.88675 -0.00000 0.00000 0.00001 0.00001 1.88676 A11 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A12 1.94008 -0.00000 0.00000 0.00000 0.00000 1.94008 A13 1.93978 0.00000 0.00000 0.00000 0.00000 1.93979 A14 1.88079 0.00000 -0.00000 -0.00000 -0.00000 1.88079 A15 1.88087 0.00000 -0.00000 -0.00000 -0.00000 1.88087 A16 1.87775 0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96703 0.00000 -0.00000 0.00001 0.00001 1.96704 A18 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A19 1.90898 -0.00000 0.00000 0.00000 0.00000 1.90899 A20 1.91155 0.00000 0.00000 -0.00001 -0.00001 1.91154 A21 1.91073 0.00000 -0.00000 -0.00000 -0.00000 1.91073 A22 1.85273 -0.00000 0.00000 -0.00000 -0.00000 1.85273 A23 1.96487 0.00000 0.00000 -0.00001 -0.00001 1.96487 A24 1.89489 -0.00000 -0.00000 0.00000 0.00000 1.89489 A25 1.89477 -0.00000 -0.00000 0.00002 0.00002 1.89479 A26 1.92350 0.00000 0.00000 -0.00002 -0.00002 1.92348 A27 1.92157 0.00000 -0.00000 0.00001 0.00001 1.92158 A28 1.86099 -0.00000 0.00000 -0.00000 -0.00000 1.86099 A29 1.89455 0.00000 0.00000 -0.00012 -0.00012 1.89443 A30 1.94018 -0.00001 0.00000 0.00017 0.00017 1.94034 A31 1.93664 0.00000 -0.00000 -0.00004 -0.00005 1.93660 A32 1.91791 -0.00000 0.00000 -0.00004 -0.00004 1.91787 A33 1.89731 -0.00000 -0.00000 -0.00008 -0.00008 1.89722 A34 1.87690 0.00000 0.00000 0.00011 0.00012 1.87702 D1 2.51327 0.00585 -0.00000 0.00000 -0.00000 2.51327 D2 -0.63849 0.00364 -0.00005 0.00038 0.00033 -0.63816 D3 0.16221 -0.00115 0.00003 0.00174 0.00177 0.16398 D4 2.27365 -0.00115 0.00003 0.00172 0.00175 2.27540 D5 -1.92164 -0.00115 0.00003 0.00194 0.00198 -1.91966 D6 -2.96875 0.00116 0.00008 0.00134 0.00142 -2.96732 D7 -0.85731 0.00115 0.00008 0.00132 0.00140 -0.85590 D8 1.23059 0.00116 0.00008 0.00155 0.00163 1.23222 D9 -3.03601 -0.00001 0.00001 -0.00314 -0.00313 -3.03915 D10 1.13987 -0.00001 0.00001 -0.00321 -0.00320 1.13668 D11 -0.93678 -0.00001 0.00001 -0.00315 -0.00314 -0.93992 D12 3.13389 0.00000 -0.00000 -0.00027 -0.00027 3.13362 D13 0.99936 0.00000 -0.00000 -0.00025 -0.00025 0.99911 D14 -1.01729 0.00000 -0.00000 -0.00026 -0.00026 -1.01755 D15 -1.04049 -0.00000 0.00000 -0.00024 -0.00024 -1.04073 D16 3.10817 -0.00000 0.00000 -0.00022 -0.00021 3.10795 D17 1.09152 -0.00000 0.00000 -0.00022 -0.00022 1.09130 D18 1.04827 -0.00000 0.00000 -0.00021 -0.00021 1.04806 D19 -1.08627 -0.00000 0.00000 -0.00019 -0.00018 -1.08645 D20 -3.10291 -0.00000 0.00000 -0.00019 -0.00019 -3.10311 D21 3.14075 0.00000 -0.00000 0.00002 0.00002 3.14077 D22 -1.01144 0.00000 -0.00000 0.00002 0.00002 -1.01142 D23 1.01104 -0.00000 0.00000 0.00001 0.00001 1.01106 D24 -1.04628 0.00000 -0.00000 0.00002 0.00002 -1.04626 D25 1.08471 0.00000 -0.00000 0.00001 0.00001 1.08473 D26 3.10719 -0.00000 0.00000 0.00001 0.00001 3.10721 D27 1.04470 0.00000 -0.00000 0.00002 0.00002 1.04472 D28 -3.10749 0.00000 -0.00000 0.00002 0.00002 -3.10748 D29 -1.08501 -0.00000 0.00000 0.00001 0.00001 -1.08500 D30 3.14156 0.00000 -0.00000 0.00005 0.00005 -3.14158 D31 -1.02331 -0.00000 -0.00000 0.00003 0.00003 -1.02328 D32 1.02476 -0.00000 -0.00000 0.00003 0.00003 1.02479 D33 1.01183 0.00000 -0.00000 0.00005 0.00005 1.01188 D34 3.13015 -0.00000 -0.00000 0.00003 0.00003 3.13018 D35 -1.10497 0.00000 -0.00000 0.00003 0.00003 -1.10494 D36 -1.01290 0.00000 -0.00000 0.00006 0.00006 -1.01285 D37 1.10541 -0.00000 -0.00000 0.00004 0.00004 1.10546 D38 -3.12970 -0.00000 -0.00000 0.00003 0.00003 -3.12966 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007696 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-7.560338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.610748 -1.923713 1.551273 2 6 0 0.013894 -0.901547 1.690148 3 8 0 1.298733 -0.955975 2.149774 4 6 0 2.285054 -0.037658 1.647342 5 6 0 6.131065 0.059735 2.347181 6 6 0 4.775196 0.463652 1.759056 7 6 0 3.630720 -0.441437 2.233320 8 6 0 -0.550305 0.475292 1.393363 9 1 0 -1.621077 0.379317 1.210852 10 1 0 -0.374724 1.163025 2.227566 11 1 0 -0.079438 0.908476 0.503231 12 1 0 2.034992 0.993215 1.933813 13 1 0 2.308451 -0.090958 0.550508 14 1 0 3.833052 -1.484014 1.957916 15 1 0 3.557366 -0.414368 3.328254 16 1 0 4.555626 1.506130 2.030186 17 1 0 4.831635 0.438487 0.661554 18 1 0 6.930250 0.720068 1.992875 19 1 0 6.117739 0.108621 3.442607 20 1 0 6.394902 -0.966348 2.064511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205938 0.000000 3 O 2.222799 1.365660 0.000000 4 C 3.457181 2.430289 1.438254 0.000000 5 C 7.072451 6.227000 4.941869 3.910378 0.000000 6 C 5.895004 4.953637 3.775421 2.542558 1.532128 7 C 4.544489 3.686213 2.389539 1.522244 2.552618 8 C 2.404955 1.517263 2.457564 2.892556 6.761890 9 H 2.537833 2.131541 3.345126 3.952499 7.841497 10 H 3.168758 2.168479 2.701235 2.975351 6.599760 11 H 3.066264 2.166487 2.843701 2.791949 6.533824 12 H 3.956608 2.781067 2.094770 1.098770 4.221382 13 H 3.589184 2.687159 2.079768 1.098377 4.226478 14 H 4.483977 3.872588 2.595845 2.141191 2.795630 15 H 4.775872 3.934073 2.604531 2.141531 2.794853 16 H 6.219694 5.151686 4.084559 2.772246 2.162071 17 H 5.999259 5.105322 4.079304 2.771924 2.161784 18 H 8.003202 7.110363 5.877731 4.719257 1.095568 19 H 7.278740 6.430278 5.101726 4.234838 1.096598 20 H 7.089364 6.392308 5.096893 4.234070 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.338055 4.361982 0.000000 9 H 6.420277 5.412989 1.090447 0.000000 10 H 5.218266 4.314848 1.095308 1.789218 0.000000 11 H 5.034128 4.310539 1.096221 1.776904 1.767857 12 H 2.796372 2.166628 2.691485 3.777087 2.433487 13 H 2.802323 2.168660 3.033732 4.012281 3.403590 14 H 2.172690 1.097156 4.834399 5.811852 4.978444 15 H 2.171730 1.097722 4.626906 5.650628 4.377329 16 H 1.099311 2.165579 5.247733 6.331878 4.946214 17 H 1.099240 2.164927 5.431590 6.476319 5.484844 18 H 2.182814 3.506252 7.508531 8.593769 7.322154 19 H 2.182387 2.819611 6.985461 8.058739 6.688809 20 H 2.182120 2.818640 7.124933 8.172849 7.098496 11 12 13 14 15 11 H 0.000000 12 H 2.554322 0.000000 13 H 2.589038 1.778692 0.000000 14 H 4.811205 3.061089 2.499162 0.000000 15 H 4.791348 2.498675 3.062720 1.760105 0.000000 16 H 4.916564 2.574095 3.128887 3.077060 2.523850 17 H 4.936050 3.122111 2.580523 2.524625 3.076103 18 H 7.168700 4.903228 4.909095 3.801557 3.800859 19 H 6.905411 4.441598 4.786935 3.156040 2.615742 20 H 6.918789 4.781818 4.444952 2.615801 3.154891 16 17 18 19 20 16 H 0.000000 17 H 1.757611 0.000000 18 H 2.501625 2.501178 0.000000 19 H 2.527482 3.081742 1.770809 0.000000 20 H 3.081763 2.526985 1.770799 1.769612 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5261553 0.7083507 0.6591624 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9608980363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000114 0.001752 -0.000599 Rot= 1.000000 -0.000305 0.000013 -0.000010 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319721951 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001595378 0.000363948 0.004495038 2 6 0.001791240 0.000858559 -0.004904728 3 8 0.000742628 -0.003835262 -0.002523422 4 6 -0.000939495 0.002613948 0.002932553 5 6 0.000000653 0.000000170 0.000000282 6 6 -0.000000963 0.000000123 0.000000324 7 6 0.000000806 0.000000137 -0.000000776 8 6 -0.000001800 -0.000001866 0.000003688 9 1 -0.000000064 0.000000165 -0.000000103 10 1 0.000000534 0.000000475 -0.000000951 11 1 0.000001543 -0.000000183 -0.000000652 12 1 0.000001870 -0.000000013 -0.000000353 13 1 -0.000000890 -0.000000457 -0.000001117 14 1 -0.000000507 0.000000295 -0.000000193 15 1 -0.000000391 -0.000000349 0.000000348 16 1 0.000000645 0.000000234 0.000000063 17 1 0.000000330 -0.000000074 0.000000131 18 1 -0.000000195 0.000000093 -0.000000020 19 1 -0.000000409 0.000000066 -0.000000082 20 1 -0.000000157 -0.000000008 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904728 RMS 0.001216749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005852829 RMS 0.000781193 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.97D-08 DEPred=-7.56D-08 R= 9.21D-01 Trust test= 9.21D-01 RLast= 6.89D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00144 0.00227 0.00242 0.00264 0.00328 Eigenvalues --- 0.03529 0.03556 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.06007 0.06379 Eigenvalues --- 0.06575 0.07976 0.08296 0.10731 0.11165 Eigenvalues --- 0.12824 0.13651 0.13934 0.14552 0.14961 Eigenvalues --- 0.15188 0.16058 0.16598 0.17733 0.18360 Eigenvalues --- 0.20735 0.21255 0.24158 0.26447 0.29099 Eigenvalues --- 0.29518 0.31527 0.32941 0.33735 0.34236 Eigenvalues --- 0.34546 0.34689 0.34793 0.34797 0.34851 Eigenvalues --- 0.34927 0.35022 0.35052 0.35153 0.35570 Eigenvalues --- 0.36970 0.43795 0.900381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.59946242D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94923 0.05077 Iteration 1 RMS(Cart)= 0.00017583 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27889 0.00000 0.00000 -0.00000 -0.00000 2.27889 R2 2.58072 0.00000 0.00000 0.00001 0.00001 2.58073 R3 2.86721 -0.00000 -0.00000 0.00000 -0.00000 2.86721 R4 2.71791 0.00000 -0.00000 0.00001 0.00001 2.71792 R5 2.87662 -0.00000 0.00000 -0.00000 -0.00000 2.87662 R6 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 R7 2.07563 0.00000 -0.00000 0.00000 0.00000 2.07563 R8 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R9 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 R10 2.07227 -0.00000 -0.00000 -0.00000 -0.00000 2.07227 R11 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R12 2.89932 0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07726 -0.00000 0.00000 0.00000 0.00000 2.07726 R15 2.07332 -0.00000 -0.00000 -0.00000 -0.00000 2.07332 R16 2.07439 0.00000 -0.00000 0.00000 0.00000 2.07440 R17 2.06065 0.00000 -0.00000 0.00000 -0.00000 2.06065 R18 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R19 2.07156 0.00000 -0.00000 0.00000 0.00000 2.07156 A1 2.08552 0.00002 -0.00001 0.00003 0.00002 2.08554 A2 2.15799 -0.00003 0.00001 -0.00001 -0.00000 2.15799 A3 2.03963 -0.00001 -0.00000 -0.00001 -0.00002 2.03961 A4 2.09691 -0.00001 0.00001 -0.00006 -0.00005 2.09686 A5 1.87800 0.00000 -0.00000 0.00000 -0.00000 1.87800 A6 1.93039 0.00000 0.00000 0.00001 0.00001 1.93039 A7 1.90972 -0.00000 0.00000 -0.00000 -0.00000 1.90972 A8 1.92803 -0.00000 -0.00000 -0.00000 -0.00000 1.92802 A9 1.93125 0.00000 -0.00000 -0.00000 -0.00000 1.93125 A10 1.88676 0.00000 -0.00000 0.00000 0.00000 1.88676 A11 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A12 1.94008 -0.00000 -0.00000 -0.00000 -0.00000 1.94007 A13 1.93979 -0.00000 -0.00000 -0.00000 -0.00000 1.93979 A14 1.88079 0.00000 0.00000 0.00000 0.00000 1.88079 A15 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A16 1.87775 0.00000 0.00000 0.00000 0.00000 1.87775 A17 1.96704 0.00000 -0.00000 -0.00000 -0.00000 1.96704 A18 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A19 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A20 1.91154 0.00000 0.00000 0.00001 0.00001 1.91155 A21 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A22 1.85273 0.00000 0.00000 0.00000 0.00000 1.85273 A23 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A24 1.89489 -0.00000 -0.00000 -0.00000 -0.00000 1.89489 A25 1.89479 -0.00000 -0.00000 -0.00000 -0.00000 1.89478 A26 1.92348 0.00000 0.00000 0.00000 0.00000 1.92348 A27 1.92158 0.00000 -0.00000 0.00000 0.00000 1.92158 A28 1.86099 0.00000 0.00000 -0.00000 -0.00000 1.86099 A29 1.89443 0.00000 0.00001 0.00000 0.00001 1.89444 A30 1.94034 0.00000 -0.00001 0.00001 0.00001 1.94035 A31 1.93660 -0.00000 0.00000 -0.00002 -0.00002 1.93658 A32 1.91787 -0.00000 0.00000 0.00001 0.00001 1.91788 A33 1.89722 0.00000 0.00000 -0.00000 0.00000 1.89722 A34 1.87702 -0.00000 -0.00001 -0.00000 -0.00001 1.87701 D1 2.51327 0.00585 0.00000 0.00000 0.00000 2.51328 D2 -0.63816 0.00363 -0.00002 0.00001 -0.00001 -0.63817 D3 0.16398 -0.00116 -0.00009 0.00014 0.00005 0.16403 D4 2.27540 -0.00116 -0.00009 0.00016 0.00007 2.27547 D5 -1.91966 -0.00116 -0.00010 0.00015 0.00005 -1.91961 D6 -2.96732 0.00116 -0.00007 0.00014 0.00006 -2.96726 D7 -0.85590 0.00116 -0.00007 0.00016 0.00009 -0.85582 D8 1.23222 0.00116 -0.00008 0.00015 0.00007 1.23228 D9 -3.03915 0.00000 0.00016 0.00015 0.00031 -3.03884 D10 1.13668 0.00000 0.00016 0.00015 0.00031 1.13699 D11 -0.93992 0.00000 0.00016 0.00015 0.00031 -0.93961 D12 3.13362 -0.00000 0.00001 0.00003 0.00004 3.13366 D13 0.99911 -0.00000 0.00001 0.00003 0.00004 0.99915 D14 -1.01755 -0.00000 0.00001 0.00003 0.00005 -1.01750 D15 -1.04073 0.00000 0.00001 0.00004 0.00005 -1.04068 D16 3.10795 0.00000 0.00001 0.00004 0.00005 3.10800 D17 1.09130 0.00000 0.00001 0.00004 0.00005 1.09135 D18 1.04806 0.00000 0.00001 0.00004 0.00005 1.04810 D19 -1.08645 0.00000 0.00001 0.00003 0.00004 -1.08641 D20 -3.10311 0.00000 0.00001 0.00004 0.00005 -3.10306 D21 3.14077 -0.00000 -0.00000 -0.00001 -0.00001 3.14077 D22 -1.01142 0.00000 -0.00000 -0.00000 -0.00000 -1.01143 D23 1.01106 -0.00000 -0.00000 -0.00001 -0.00001 1.01105 D24 -1.04626 -0.00000 -0.00000 -0.00001 -0.00001 -1.04627 D25 1.08473 0.00000 -0.00000 -0.00000 -0.00000 1.08472 D26 3.10721 -0.00000 -0.00000 -0.00001 -0.00001 3.10720 D27 1.04472 -0.00000 -0.00000 -0.00001 -0.00001 1.04471 D28 -3.10748 0.00000 -0.00000 -0.00000 -0.00000 -3.10748 D29 -1.08500 -0.00000 -0.00000 -0.00001 -0.00001 -1.08500 D30 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 D31 -1.02328 -0.00000 -0.00000 -0.00002 -0.00002 -1.02330 D32 1.02479 0.00000 -0.00000 -0.00002 -0.00002 1.02477 D33 1.01188 0.00000 -0.00000 -0.00002 -0.00002 1.01186 D34 3.13018 -0.00000 -0.00000 -0.00002 -0.00002 3.13016 D35 -1.10494 0.00000 -0.00000 -0.00002 -0.00002 -1.10496 D36 -1.01285 -0.00000 -0.00000 -0.00002 -0.00002 -1.01287 D37 1.10546 -0.00000 -0.00000 -0.00002 -0.00003 1.10543 D38 -3.12966 -0.00000 -0.00000 -0.00002 -0.00002 -3.12969 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.397483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2059 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5222 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0984 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4915 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.6438 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.8621 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.1438 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.6013 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.603 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.4187 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4679 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6526 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1032 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2546 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1582 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1415 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7611 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7656 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5869 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.703 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3953 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.377 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5234 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4766 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1534 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5786 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5694 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5633 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2072 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0983 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6267 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.5429 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1735 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.9588 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8859 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.7028 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5452 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = 0.0059 ! ! D2 D(8,2,3,4) -36.5637 -DE/DX = 0.0036 ! ! D3 D(1,2,8,9) 9.3955 -DE/DX = -0.0012 ! ! D4 D(1,2,8,10) 130.371 -DE/DX = -0.0012 ! ! D5 D(1,2,8,11) -109.9887 -DE/DX = -0.0012 ! ! D6 D(3,2,8,9) -170.0151 -DE/DX = 0.0012 ! ! D7 D(3,2,8,10) -49.0395 -DE/DX = 0.0012 ! ! D8 D(3,2,8,11) 70.6008 -DE/DX = 0.0012 ! ! D9 D(2,3,4,7) -174.1303 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.1268 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -53.8535 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5429 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2447 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.3012 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.6292 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0725 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.5267 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0492 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.249 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.7949 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9531 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9503 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9293 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9464 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1502 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0298 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8581 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0453 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1657 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 180.0006 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6296 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7159 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9762 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.346 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3085 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0319 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3379 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471744 RMS(Int)= 0.00407876 Iteration 2 RMS(Cart)= 0.00015154 RMS(Int)= 0.00407676 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00407676 Iteration 1 RMS(Cart)= 0.00563914 RMS(Int)= 0.00156151 Iteration 2 RMS(Cart)= 0.00216026 RMS(Int)= 0.00173618 Iteration 3 RMS(Cart)= 0.00082732 RMS(Int)= 0.00188152 Iteration 4 RMS(Cart)= 0.00031681 RMS(Int)= 0.00194582 Iteration 5 RMS(Cart)= 0.00012132 RMS(Int)= 0.00197156 Iteration 6 RMS(Cart)= 0.00004646 RMS(Int)= 0.00198157 Iteration 7 RMS(Cart)= 0.00001779 RMS(Int)= 0.00198542 Iteration 8 RMS(Cart)= 0.00000681 RMS(Int)= 0.00198690 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00198747 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00198769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.632530 -1.920028 1.604619 2 6 0 0.012348 -0.904980 1.695580 3 8 0 1.299133 -0.963733 2.149207 4 6 0 2.281286 -0.035108 1.657639 5 6 0 6.129970 0.059777 2.342988 6 6 0 4.770747 0.470069 1.767138 7 6 0 3.630304 -0.445265 2.231363 8 6 0 -0.538645 0.471539 1.373501 9 1 0 -1.613564 0.385568 1.211434 10 1 0 -0.339784 1.177588 2.186971 11 1 0 -0.077352 0.875791 0.464889 12 1 0 2.030142 0.990413 1.961860 13 1 0 2.300187 -0.070543 0.559985 14 1 0 3.833815 -1.482761 1.938177 15 1 0 3.561480 -0.436191 3.326899 16 1 0 4.549975 1.507502 2.056102 17 1 0 4.822652 0.462881 0.669137 18 1 0 6.926179 0.727632 1.996148 19 1 0 6.121116 0.090824 3.439120 20 1 0 6.394925 -0.960974 2.042575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206012 0.000000 3 O 2.223150 1.365666 0.000000 4 C 3.470743 2.430266 1.438265 0.000000 5 C 7.084929 6.226972 4.941873 3.910380 0.000000 6 C 5.910531 4.953608 3.775429 2.542560 1.532132 7 C 4.554062 3.686191 2.389543 1.522248 2.552618 8 C 2.404543 1.517279 2.457469 2.879138 6.751287 9 H 2.536296 2.131550 3.344224 3.942832 7.832552 10 H 3.165448 2.168537 2.696800 2.936126 6.567462 11 H 3.069823 2.166516 2.848769 2.795633 6.536358 12 H 3.960822 2.781171 2.094793 1.098780 4.221366 13 H 3.621144 2.687019 2.079790 1.098389 4.226502 14 H 4.500077 3.872505 2.595869 2.141202 2.795643 15 H 4.770507 3.934120 2.604511 2.141540 2.794853 16 H 6.229779 5.151708 4.084561 2.772249 2.162081 17 H 6.025976 5.105258 4.079341 2.771944 2.161793 18 H 8.018570 7.110331 5.877736 4.719257 1.095571 19 H 7.281528 6.430288 5.101714 4.234835 1.096607 20 H 7.106104 6.392248 5.096909 4.234080 1.096532 6 7 8 9 10 6 C 0.000000 7 C 1.534259 0.000000 8 C 5.323964 4.353917 0.000000 9 H 6.409007 5.406357 1.090463 0.000000 10 H 5.176328 4.289199 1.095346 1.789269 0.000000 11 H 5.036320 4.314201 1.096261 1.776963 1.767914 12 H 2.796353 2.166638 2.685901 3.769028 2.387941 13 H 2.802346 2.168671 3.002438 3.993730 3.342808 14 H 2.172703 1.097166 4.822505 5.804546 4.955632 15 H 2.171748 1.097733 4.631497 5.650802 4.373052 16 H 1.099321 2.165597 5.237672 6.321504 4.902623 17 H 1.099250 2.164942 5.407376 6.459485 5.428202 18 H 2.182813 3.506252 7.495123 8.582540 7.282382 19 H 2.182395 2.819612 6.983133 8.054486 6.670245 20 H 2.182133 2.818640 7.111551 8.163325 7.067575 11 12 13 14 15 11 H 0.000000 12 H 2.587584 0.000000 13 H 2.560719 1.778709 0.000000 14 H 4.799017 3.061108 2.499157 0.000000 15 H 4.811808 2.498705 3.062740 1.760121 0.000000 16 H 4.933879 2.574066 3.128919 3.077086 2.523883 17 H 4.921610 3.122104 2.580559 2.524635 3.076131 18 H 7.170505 4.903203 4.909118 3.801567 3.800865 19 H 6.919771 4.441579 4.786957 3.156065 2.615736 20 H 6.910367 4.781815 4.444977 2.615807 3.154885 16 17 18 19 20 16 H 0.000000 17 H 1.757628 0.000000 18 H 2.501627 2.501174 0.000000 19 H 2.527489 3.081759 1.770824 0.000000 20 H 3.081785 2.527002 1.770812 1.769630 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5463126 0.7085477 0.6584254 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9916658579 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.006332 -0.030248 0.007627 Rot= 0.999988 0.004904 -0.000393 0.000604 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320260342 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000611437 0.000299139 0.003197429 2 6 0.000545151 0.001126213 -0.001204805 3 8 0.000421830 -0.003697596 -0.003583227 4 6 -0.000670759 0.002252477 0.002634582 5 6 0.000003370 0.000000290 0.000005500 6 6 0.000003108 -0.000004529 0.000008030 7 6 -0.000004767 -0.000004775 0.000014161 8 6 0.000288374 0.000023762 -0.001080977 9 1 0.000063626 -0.000089086 -0.000006030 10 1 -0.000102622 -0.000112972 -0.000017145 11 1 -0.000063027 0.000230773 0.000011853 12 1 -0.000004379 -0.000107437 -0.000020639 13 1 0.000111081 0.000094539 0.000049389 14 1 0.000018347 -0.000000702 0.000009864 15 1 0.000008441 -0.000008608 -0.000011825 16 1 0.000000025 -0.000006599 -0.000001434 17 1 -0.000001393 0.000001734 0.000002099 18 1 -0.000002650 -0.000002584 0.000001668 19 1 -0.000000568 -0.000000320 -0.000010069 20 1 -0.000001753 0.000006280 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697596 RMS 0.000950793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004705341 RMS 0.000667666 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.00227 0.00242 0.00264 0.00328 Eigenvalues --- 0.03529 0.03556 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.06007 0.06379 Eigenvalues --- 0.06574 0.07976 0.08296 0.10731 0.11165 Eigenvalues --- 0.12824 0.13648 0.13935 0.14552 0.14961 Eigenvalues --- 0.15188 0.16058 0.16598 0.17733 0.18360 Eigenvalues --- 0.20737 0.21266 0.24159 0.26447 0.29100 Eigenvalues --- 0.29518 0.31529 0.32938 0.33737 0.34234 Eigenvalues --- 0.34545 0.34689 0.34793 0.34797 0.34851 Eigenvalues --- 0.34927 0.35022 0.35053 0.35154 0.35570 Eigenvalues --- 0.36972 0.43800 0.900381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.35412290D-05 EMin= 1.44248453D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968755 RMS(Int)= 0.00010046 Iteration 2 RMS(Cart)= 0.00015198 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001448 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27903 -0.00017 0.00000 0.00023 0.00023 2.27926 R2 2.58073 -0.00035 0.00000 -0.00160 -0.00160 2.57914 R3 2.86724 0.00021 0.00000 0.00007 0.00007 2.86731 R4 2.71793 0.00015 0.00000 -0.00026 -0.00026 2.71767 R5 2.87663 0.00003 0.00000 0.00011 0.00011 2.87674 R6 2.07639 -0.00011 0.00000 -0.00030 -0.00030 2.07609 R7 2.07565 -0.00005 0.00000 -0.00011 -0.00011 2.07555 R8 2.89531 -0.00000 0.00000 -0.00000 -0.00000 2.89531 R9 2.07033 -0.00000 0.00000 -0.00001 -0.00001 2.07032 R10 2.07229 -0.00001 0.00000 -0.00003 -0.00003 2.07226 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07212 R12 2.89933 -0.00001 0.00000 -0.00001 -0.00001 2.89932 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07728 -0.00000 0.00000 -0.00000 -0.00000 2.07728 R15 2.07334 0.00000 0.00000 0.00001 0.00001 2.07336 R16 2.07442 -0.00001 0.00000 -0.00007 -0.00007 2.07434 R17 2.06068 -0.00005 0.00000 -0.00019 -0.00019 2.06048 R18 2.06990 -0.00010 0.00000 0.00016 0.00016 2.07006 R19 2.07163 0.00005 0.00000 -0.00028 -0.00028 2.07135 A1 2.08596 -0.00087 0.00000 -0.00291 -0.00298 2.08298 A2 2.15722 0.00009 0.00000 0.00031 0.00023 2.15745 A3 2.03948 0.00075 0.00000 0.00330 0.00322 2.04270 A4 2.09685 0.00084 0.00000 0.00535 0.00535 2.10220 A5 1.87799 -0.00007 0.00000 -0.00041 -0.00041 1.87758 A6 1.93039 -0.00003 0.00000 -0.00025 -0.00025 1.93014 A7 1.90972 0.00015 0.00000 0.00091 0.00091 1.91063 A8 1.92803 0.00003 0.00000 0.00006 0.00006 1.92809 A9 1.93125 -0.00006 0.00000 -0.00016 -0.00016 1.93109 A10 1.88676 -0.00001 0.00000 -0.00013 -0.00013 1.88663 A11 1.94175 0.00000 0.00000 -0.00001 -0.00001 1.94174 A12 1.94007 -0.00000 0.00000 -0.00001 -0.00001 1.94007 A13 1.93979 -0.00000 0.00000 -0.00000 -0.00000 1.93978 A14 1.88079 0.00000 0.00000 0.00001 0.00001 1.88080 A15 1.88087 -0.00000 0.00000 0.00001 0.00001 1.88087 A16 1.87775 0.00000 0.00000 0.00001 0.00001 1.87775 A17 1.96703 0.00001 0.00000 0.00002 0.00002 1.96705 A18 1.90931 -0.00000 0.00000 -0.00001 -0.00001 1.90930 A19 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A20 1.91155 -0.00000 0.00000 -0.00003 -0.00003 1.91152 A21 1.91073 -0.00000 0.00000 0.00004 0.00004 1.91077 A22 1.85273 0.00000 0.00000 -0.00002 -0.00002 1.85271 A23 1.96486 -0.00001 0.00000 -0.00008 -0.00008 1.96478 A24 1.89489 0.00002 0.00000 0.00014 0.00014 1.89504 A25 1.89478 0.00001 0.00000 0.00007 0.00007 1.89485 A26 1.92348 -0.00001 0.00000 -0.00008 -0.00008 1.92341 A27 1.92159 -0.00000 0.00000 0.00003 0.00003 1.92161 A28 1.86099 -0.00001 0.00000 -0.00009 -0.00009 1.86090 A29 1.89441 -0.00020 0.00000 -0.00133 -0.00133 1.89308 A30 1.94037 -0.00008 0.00000 -0.00029 -0.00029 1.94007 A31 1.93658 0.00040 0.00000 0.00211 0.00211 1.93869 A32 1.91788 0.00003 0.00000 -0.00138 -0.00138 1.91650 A33 1.89724 -0.00005 0.00000 0.00145 0.00145 1.89870 A34 1.87701 -0.00008 0.00000 -0.00053 -0.00053 1.87648 D1 2.57610 0.00471 0.00000 0.00000 0.00000 2.57611 D2 -0.59916 0.00380 0.00000 0.02245 0.02243 -0.57674 D3 0.15159 -0.00048 0.00000 -0.01264 -0.01263 0.13896 D4 2.26303 -0.00063 0.00000 -0.01540 -0.01539 2.24764 D5 -1.93205 -0.00053 0.00000 -0.01486 -0.01485 -1.94691 D6 -2.95482 0.00049 0.00000 -0.03603 -0.03604 -2.99086 D7 -0.84338 0.00033 0.00000 -0.03879 -0.03880 -0.88218 D8 1.24472 0.00044 0.00000 -0.03825 -0.03826 1.20647 D9 -3.03884 -0.00002 0.00000 -0.00687 -0.00687 -3.04571 D10 1.13699 0.00001 0.00000 -0.00654 -0.00654 1.13045 D11 -0.93962 -0.00004 0.00000 -0.00680 -0.00680 -0.94641 D12 3.13366 0.00006 0.00000 0.00028 0.00028 3.13394 D13 0.99915 0.00006 0.00000 0.00033 0.00033 0.99948 D14 -1.01750 0.00006 0.00000 0.00032 0.00032 -1.01719 D15 -1.04068 -0.00001 0.00000 -0.00025 -0.00025 -1.04093 D16 3.10800 -0.00001 0.00000 -0.00020 -0.00020 3.10780 D17 1.09135 -0.00001 0.00000 -0.00021 -0.00021 1.09113 D18 1.04810 -0.00004 0.00000 -0.00048 -0.00048 1.04763 D19 -1.08640 -0.00004 0.00000 -0.00043 -0.00043 -1.08684 D20 -3.10306 -0.00005 0.00000 -0.00044 -0.00044 -3.10350 D21 3.14077 0.00000 0.00000 0.00009 0.00009 3.14085 D22 -1.01143 0.00000 0.00000 0.00005 0.00005 -1.01137 D23 1.01105 -0.00000 0.00000 0.00003 0.00003 1.01108 D24 -1.04627 0.00000 0.00000 0.00008 0.00008 -1.04619 D25 1.08472 0.00000 0.00000 0.00005 0.00005 1.08477 D26 3.10720 -0.00000 0.00000 0.00003 0.00003 3.10723 D27 1.04471 0.00000 0.00000 0.00009 0.00009 1.04480 D28 -3.10748 -0.00000 0.00000 0.00005 0.00005 -3.10743 D29 -1.08500 -0.00000 0.00000 0.00003 0.00003 -1.08497 D30 3.14158 -0.00000 0.00000 0.00014 0.00014 -3.14146 D31 -1.02330 0.00001 0.00000 0.00022 0.00022 -1.02308 D32 1.02477 -0.00001 0.00000 0.00008 0.00008 1.02485 D33 1.01186 -0.00000 0.00000 0.00016 0.00016 1.01202 D34 3.13016 0.00001 0.00000 0.00024 0.00024 3.13039 D35 -1.10496 -0.00001 0.00000 0.00010 0.00010 -1.10485 D36 -1.01287 -0.00000 0.00000 0.00017 0.00017 -1.01270 D37 1.10543 0.00001 0.00000 0.00025 0.00025 1.10568 D38 -3.12969 -0.00000 0.00000 0.00012 0.00012 -3.12957 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.050368 0.001800 NO RMS Displacement 0.009705 0.001200 NO Predicted change in Energy=-3.686409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.632021 -1.919651 1.618637 2 6 0 0.009678 -0.902362 1.708626 3 8 0 1.299851 -0.962185 2.149772 4 6 0 2.281588 -0.032759 1.659290 5 6 0 6.131110 0.057895 2.340589 6 6 0 4.771437 0.470661 1.767582 7 6 0 3.631016 -0.445386 2.230432 8 6 0 -0.540561 0.470543 1.370087 9 1 0 -1.611025 0.377503 1.184780 10 1 0 -0.365449 1.179119 2.186926 11 1 0 -0.060898 0.877068 0.472244 12 1 0 2.031241 0.991787 1.966858 13 1 0 2.299632 -0.064630 0.561568 14 1 0 3.833757 -1.482140 1.934080 15 1 0 3.563415 -0.439482 3.326028 16 1 0 4.551592 1.507336 2.059916 17 1 0 4.822049 0.466759 0.669505 18 1 0 6.927262 0.726379 1.994851 19 1 0 6.123547 0.085612 3.436803 20 1 0 6.395162 -0.962067 2.036760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206131 0.000000 3 O 2.220580 1.364821 0.000000 4 C 3.471474 2.433150 1.438128 0.000000 5 C 7.083209 6.228435 4.941461 3.910397 0.000000 6 C 5.910426 4.956109 3.775053 2.542539 1.532130 7 C 4.552059 3.687167 2.389125 1.522308 2.552625 8 C 2.404822 1.517314 2.459214 2.881228 6.754505 9 H 2.534481 2.130527 3.346516 3.942830 7.834456 10 H 3.161706 2.168422 2.712892 2.958691 6.594394 11 H 3.076042 2.167947 2.837004 2.779227 6.519411 12 H 3.961148 2.782302 2.094372 1.098620 4.221463 13 H 3.626719 2.694704 2.080279 1.098333 4.226127 14 H 4.498232 3.874345 2.595680 2.141365 2.795495 15 H 4.765267 3.931831 2.603943 2.141616 2.794912 16 H 6.229672 5.153546 4.084168 2.772239 2.162067 17 H 6.028490 5.110106 4.079087 2.771847 2.161789 18 H 8.017841 7.112503 5.877329 4.719235 1.095565 19 H 7.277672 6.429781 5.101212 4.234880 1.096591 20 H 7.104442 6.394188 5.096564 4.234098 1.096521 6 7 8 9 10 6 C 0.000000 7 C 1.534253 0.000000 8 C 5.326849 4.356739 0.000000 9 H 6.409692 5.408283 1.090362 0.000000 10 H 5.202437 4.314237 1.095431 1.788391 0.000000 11 H 5.019415 4.297713 1.096112 1.777685 1.767518 12 H 2.796418 2.166614 2.691096 3.775592 2.414052 13 H 2.801932 2.168563 3.001135 3.984610 3.360261 14 H 2.172648 1.097173 4.823454 5.802186 4.977907 15 H 2.171734 1.097696 4.636428 5.659261 4.399249 16 H 1.099312 2.165562 5.242215 6.326154 4.929619 17 H 1.099250 2.164962 5.408180 6.454294 5.451620 18 H 2.182802 3.506247 7.498277 8.583721 7.309274 19 H 2.182375 2.819574 6.987833 8.061042 6.698135 20 H 2.182120 2.818682 7.113443 8.162067 7.093171 11 12 13 14 15 11 H 0.000000 12 H 2.573729 0.000000 13 H 2.543005 1.778452 0.000000 14 H 4.782380 3.061119 2.499332 0.000000 15 H 4.797190 2.498686 3.062662 1.760040 0.000000 16 H 4.918638 2.574222 3.128489 3.077026 2.523813 17 H 4.904124 3.122081 2.580041 2.524695 3.076126 18 H 7.153699 4.903289 4.908661 3.801451 3.800885 19 H 6.903794 4.441718 4.786635 3.155814 2.615773 20 H 6.892810 4.781865 4.444653 2.615686 3.155011 16 17 18 19 20 16 H 0.000000 17 H 1.757610 0.000000 18 H 2.501586 2.501173 0.000000 19 H 2.527481 3.081738 1.770809 0.000000 20 H 3.081759 2.526977 1.770801 1.769612 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5448562 0.7084710 0.6581423 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9741082648 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002209 -0.007518 0.005353 Rot= 0.999999 0.001419 -0.000352 0.000194 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.320296949 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001429387 0.000541212 0.004148050 2 6 0.001580594 0.000489408 -0.004449820 3 8 0.000703779 -0.003408171 -0.002469387 4 6 -0.000854176 0.002363703 0.002779559 5 6 -0.000002191 0.000000887 -0.000001243 6 6 0.000002914 -0.000000408 0.000000781 7 6 0.000000964 0.000003179 0.000003116 8 6 0.000013721 0.000001147 -0.000012418 9 1 -0.000002708 0.000001354 0.000001942 10 1 0.000000108 -0.000001241 0.000005066 11 1 -0.000002868 0.000000178 -0.000004016 12 1 -0.000016102 0.000009415 -0.000000901 13 1 0.000005614 0.000000511 -0.000000805 14 1 -0.000001200 0.000000034 -0.000000560 15 1 0.000000181 -0.000000728 0.000000058 16 1 0.000000174 -0.000000081 0.000000117 17 1 0.000000223 0.000000289 -0.000000076 18 1 0.000000234 -0.000000134 0.000000193 19 1 -0.000000209 -0.000000224 0.000000220 20 1 0.000000332 -0.000000329 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449820 RMS 0.001113054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005426531 RMS 0.000724517 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-05 DEPred=-3.69D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 1.1852D+00 2.2425D-01 Trust test= 9.93D-01 RLast= 7.48D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00227 0.00242 0.00264 0.00326 Eigenvalues --- 0.03487 0.03556 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.06004 0.06374 Eigenvalues --- 0.06570 0.07976 0.08296 0.10729 0.11163 Eigenvalues --- 0.12822 0.13653 0.13932 0.14551 0.14953 Eigenvalues --- 0.15180 0.16057 0.16598 0.17738 0.18466 Eigenvalues --- 0.20731 0.21253 0.24174 0.26524 0.29102 Eigenvalues --- 0.29520 0.31529 0.32962 0.33742 0.34244 Eigenvalues --- 0.34556 0.34689 0.34794 0.34797 0.34851 Eigenvalues --- 0.34935 0.35025 0.35053 0.35161 0.35570 Eigenvalues --- 0.36970 0.43841 0.900351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.60580890D-07 EMin= 1.46703942D-03 Quartic linear search produced a step of -0.00227. Iteration 1 RMS(Cart)= 0.00197892 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27926 -0.00001 -0.00000 -0.00001 -0.00001 2.27925 R2 2.57914 -0.00001 0.00000 -0.00001 -0.00001 2.57913 R3 2.86731 -0.00000 -0.00000 0.00007 0.00007 2.86738 R4 2.71767 -0.00000 0.00000 0.00002 0.00002 2.71769 R5 2.87674 0.00000 -0.00000 -0.00000 -0.00000 2.87674 R6 2.07609 0.00001 0.00000 -0.00000 -0.00000 2.07609 R7 2.07555 0.00000 0.00000 0.00001 0.00001 2.07556 R8 2.89531 -0.00000 0.00000 -0.00001 -0.00001 2.89530 R9 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R10 2.07226 0.00000 0.00000 0.00000 0.00000 2.07226 R11 2.07212 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89932 0.00000 0.00000 0.00001 0.00001 2.89932 R13 2.07740 -0.00000 0.00000 0.00000 0.00000 2.07740 R14 2.07728 0.00000 0.00000 -0.00000 -0.00000 2.07728 R15 2.07336 -0.00000 -0.00000 0.00000 0.00000 2.07336 R16 2.07434 0.00000 0.00000 0.00000 0.00000 2.07435 R17 2.06048 0.00000 0.00000 0.00001 0.00001 2.06049 R18 2.07006 0.00000 -0.00000 0.00000 0.00000 2.07006 R19 2.07135 0.00000 0.00000 0.00000 0.00000 2.07135 A1 2.08298 0.00008 0.00001 0.00020 0.00020 2.08318 A2 2.15745 -0.00006 -0.00000 -0.00022 -0.00022 2.15723 A3 2.04270 -0.00005 -0.00001 0.00002 0.00002 2.04272 A4 2.10220 -0.00008 -0.00001 -0.00025 -0.00026 2.10194 A5 1.87758 0.00001 0.00000 0.00005 0.00005 1.87763 A6 1.93014 -0.00001 0.00000 -0.00001 -0.00001 1.93013 A7 1.91063 0.00000 -0.00000 -0.00008 -0.00009 1.91054 A8 1.92809 0.00001 -0.00000 0.00003 0.00003 1.92812 A9 1.93109 -0.00000 0.00000 0.00001 0.00001 1.93110 A10 1.88663 -0.00000 0.00000 -0.00000 -0.00000 1.88663 A11 1.94174 0.00000 0.00000 0.00000 0.00000 1.94174 A12 1.94007 -0.00000 0.00000 0.00000 0.00000 1.94007 A13 1.93978 0.00000 0.00000 0.00001 0.00001 1.93979 A14 1.88080 0.00000 -0.00000 -0.00000 -0.00000 1.88080 A15 1.88087 -0.00000 -0.00000 -0.00000 -0.00000 1.88087 A16 1.87775 -0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96705 0.00000 -0.00000 0.00001 0.00001 1.96705 A18 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A19 1.90898 -0.00000 0.00000 0.00001 0.00001 1.90899 A20 1.91152 -0.00000 0.00000 -0.00000 -0.00000 1.91152 A21 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91076 A22 1.85271 -0.00000 0.00000 -0.00000 -0.00000 1.85271 A23 1.96478 0.00000 0.00000 -0.00000 -0.00000 1.96478 A24 1.89504 -0.00000 -0.00000 -0.00001 -0.00001 1.89503 A25 1.89485 0.00000 -0.00000 0.00002 0.00002 1.89487 A26 1.92341 0.00000 0.00000 -0.00002 -0.00002 1.92339 A27 1.92161 -0.00000 -0.00000 0.00001 0.00001 1.92162 A28 1.86090 0.00000 0.00000 0.00000 0.00000 1.86090 A29 1.89308 0.00000 0.00000 -0.00011 -0.00011 1.89297 A30 1.94007 -0.00001 0.00000 0.00012 0.00012 1.94019 A31 1.93869 0.00000 -0.00000 0.00001 0.00001 1.93869 A32 1.91650 -0.00000 0.00000 -0.00004 -0.00004 1.91647 A33 1.89870 -0.00000 -0.00000 -0.00006 -0.00007 1.89863 A34 1.87648 0.00000 0.00000 0.00008 0.00008 1.87656 D1 2.57611 0.00543 -0.00000 0.00000 -0.00000 2.57611 D2 -0.57674 0.00338 -0.00005 0.00030 0.00025 -0.57649 D3 0.13896 -0.00107 0.00003 0.00098 0.00101 0.13997 D4 2.24764 -0.00107 0.00004 0.00093 0.00097 2.24860 D5 -1.94691 -0.00107 0.00003 0.00112 0.00115 -1.94575 D6 -2.99086 0.00107 0.00008 0.00066 0.00074 -2.99011 D7 -0.88218 0.00107 0.00009 0.00061 0.00070 -0.88148 D8 1.20647 0.00107 0.00009 0.00080 0.00089 1.20735 D9 -3.04571 -0.00001 0.00002 -0.00325 -0.00323 -3.04894 D10 1.13045 -0.00002 0.00001 -0.00331 -0.00330 1.12715 D11 -0.94641 -0.00001 0.00002 -0.00325 -0.00324 -0.94965 D12 3.13394 0.00000 -0.00000 -0.00026 -0.00026 3.13368 D13 0.99948 0.00000 -0.00000 -0.00023 -0.00023 0.99925 D14 -1.01719 0.00000 -0.00000 -0.00023 -0.00024 -1.01742 D15 -1.04093 -0.00000 0.00000 -0.00022 -0.00022 -1.04115 D16 3.10780 -0.00000 0.00000 -0.00019 -0.00019 3.10761 D17 1.09113 -0.00000 0.00000 -0.00020 -0.00020 1.09094 D18 1.04763 -0.00000 0.00000 -0.00020 -0.00020 1.04743 D19 -1.08684 -0.00000 0.00000 -0.00017 -0.00017 -1.08700 D20 -3.10350 -0.00000 0.00000 -0.00017 -0.00017 -3.10367 D21 3.14085 0.00000 -0.00000 0.00001 0.00001 3.14086 D22 -1.01137 0.00000 -0.00000 0.00001 0.00001 -1.01137 D23 1.01108 -0.00000 -0.00000 0.00001 0.00001 1.01109 D24 -1.04619 0.00000 -0.00000 0.00001 0.00001 -1.04618 D25 1.08477 0.00000 -0.00000 0.00001 0.00001 1.08478 D26 3.10723 -0.00000 -0.00000 0.00001 0.00001 3.10723 D27 1.04480 0.00000 -0.00000 0.00001 0.00001 1.04481 D28 -3.10743 0.00000 -0.00000 0.00001 0.00001 -3.10742 D29 -1.08497 -0.00000 -0.00000 0.00001 0.00001 -1.08496 D30 -3.14146 0.00000 -0.00000 0.00002 0.00002 -3.14145 D31 -1.02308 -0.00000 -0.00000 -0.00001 -0.00001 -1.02309 D32 1.02485 -0.00000 -0.00000 -0.00001 -0.00001 1.02484 D33 1.01202 0.00000 -0.00000 0.00002 0.00002 1.01203 D34 3.13039 -0.00000 -0.00000 -0.00001 -0.00001 3.13039 D35 -1.10485 -0.00000 -0.00000 -0.00001 -0.00001 -1.10487 D36 -1.01270 0.00000 -0.00000 0.00002 0.00002 -1.01268 D37 1.10568 -0.00000 -0.00000 -0.00000 -0.00000 1.10568 D38 -3.12957 -0.00000 -0.00000 -0.00001 -0.00001 -3.12958 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006734 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-7.800437D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.633230 -1.918990 1.616962 2 6 0 0.009524 -0.902464 1.707973 3 8 0 1.300112 -0.963961 2.147660 4 6 0 2.281779 -0.034326 1.657402 5 6 0 6.130732 0.058824 2.341555 6 6 0 4.771298 0.470409 1.767149 7 6 0 3.630965 -0.445774 2.229958 8 6 0 -0.539961 0.471382 1.371867 9 1 0 -1.610836 0.379482 1.188344 10 1 0 -0.362827 1.178983 2.189114 11 1 0 -0.061568 0.878348 0.473544 12 1 0 2.030567 0.990295 1.964010 13 1 0 2.300730 -0.066994 0.559712 14 1 0 3.834442 -1.482692 1.934679 15 1 0 3.562529 -0.438932 3.325498 16 1 0 4.550729 1.507240 2.058383 17 1 0 4.822739 0.465544 0.669115 18 1 0 6.926820 0.727388 1.995827 19 1 0 6.122323 0.087517 3.437739 20 1 0 6.395519 -0.961280 2.038842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206127 0.000000 3 O 2.220706 1.364817 0.000000 4 C 3.471436 2.432974 1.438139 0.000000 5 C 7.084346 6.228538 4.941515 3.910394 0.000000 6 C 5.911066 4.956084 3.775093 2.542539 1.532124 7 C 4.552965 3.687258 2.389176 1.522305 2.552628 8 C 2.404714 1.517350 2.459255 2.880883 6.753417 9 H 2.534246 2.130485 3.346453 3.942550 7.833555 10 H 3.161948 2.168539 2.712801 2.957832 6.591228 11 H 3.075598 2.167985 2.837418 2.779527 6.519637 12 H 3.959823 2.780775 2.094376 1.098620 4.221555 13 H 3.627091 2.695578 2.080232 1.098339 4.226074 14 H 4.500155 3.875314 2.595625 2.141357 2.795490 15 H 4.765927 3.931296 2.604128 2.141628 2.794919 16 H 6.229553 5.152863 4.084276 2.772246 2.162060 17 H 6.029263 5.110549 4.079029 2.771833 2.161787 18 H 8.018804 7.112543 5.877376 4.719232 1.095565 19 H 7.278653 6.429499 5.101336 4.234882 1.096591 20 H 7.106229 6.394831 5.096569 4.234099 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.325948 4.355929 0.000000 9 H 6.408971 5.407632 1.090366 0.000000 10 H 5.199939 4.311829 1.095431 1.788371 0.000000 11 H 5.019604 4.298033 1.096114 1.777649 1.767574 12 H 2.796541 2.166632 2.688405 3.772872 2.411350 13 H 2.801858 2.168575 3.003160 3.986837 3.361836 14 H 2.172640 1.097174 4.823957 5.803082 4.976576 15 H 2.171744 1.097696 4.634195 5.656936 4.395160 16 H 1.099312 2.165564 5.240175 6.324056 4.926243 17 H 1.099250 2.164961 5.408553 6.455067 5.450640 18 H 2.182798 3.506250 7.497179 8.582810 7.306179 19 H 2.182371 2.819574 6.985786 8.058956 6.693842 20 H 2.182119 2.818693 7.113245 8.162273 7.090736 11 12 13 14 15 11 H 0.000000 12 H 2.571196 0.000000 13 H 2.545889 1.778455 0.000000 14 H 4.784174 3.061125 2.499401 0.000000 15 H 4.796138 2.498649 3.062685 1.760042 0.000000 16 H 4.917367 2.574364 3.128373 3.077021 2.523828 17 H 4.905620 3.122233 2.579940 2.524680 3.076130 18 H 7.153859 4.903410 4.908582 3.801446 3.800893 19 H 6.903070 4.441773 4.786594 3.155811 2.615778 20 H 6.894082 4.781950 4.444644 2.615690 3.155022 16 17 18 19 20 16 H 0.000000 17 H 1.757608 0.000000 18 H 2.501578 2.501177 0.000000 19 H 2.527478 3.081737 1.770808 0.000000 20 H 3.081757 2.526978 1.770800 1.769611 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5466968 0.7084405 0.6581453 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9762080919 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000141 0.001689 -0.000566 Rot= 1.000000 -0.000297 0.000008 -0.000009 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320297022 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001397367 0.000509849 0.004173000 2 6 0.001556159 0.000530303 -0.004492530 3 8 0.000681826 -0.003401214 -0.002480003 4 6 -0.000840367 0.002363638 0.002798494 5 6 0.000000512 -0.000000341 0.000000271 6 6 -0.000000573 0.000000023 -0.000000054 7 6 0.000000163 -0.000000593 -0.000000762 8 6 -0.000000721 -0.000000747 0.000002122 9 1 -0.000000423 0.000000593 0.000000854 10 1 -0.000000250 0.000000299 -0.000000337 11 1 0.000000752 -0.000000703 -0.000001095 12 1 0.000001319 -0.000000197 -0.000000067 13 1 -0.000000778 -0.000000545 -0.000000646 14 1 0.000000055 0.000000030 0.000000048 15 1 -0.000000156 -0.000000053 0.000000065 16 1 0.000000010 -0.000000024 0.000000201 17 1 0.000000136 0.000000004 0.000000162 18 1 -0.000000085 -0.000000077 0.000000131 19 1 -0.000000106 -0.000000179 0.000000079 20 1 -0.000000105 -0.000000067 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004492530 RMS 0.001116694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005427664 RMS 0.000724529 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.35D-08 DEPred=-7.80D-08 R= 9.42D-01 Trust test= 9.42D-01 RLast= 6.13D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00149 0.00227 0.00242 0.00265 0.00335 Eigenvalues --- 0.03490 0.03556 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05999 0.06375 Eigenvalues --- 0.06578 0.07976 0.08296 0.10732 0.11167 Eigenvalues --- 0.12830 0.13655 0.13931 0.14553 0.14984 Eigenvalues --- 0.15222 0.16061 0.16598 0.17738 0.18403 Eigenvalues --- 0.20718 0.21246 0.24179 0.26561 0.29100 Eigenvalues --- 0.29522 0.31533 0.32932 0.33718 0.34245 Eigenvalues --- 0.34561 0.34693 0.34795 0.34800 0.34853 Eigenvalues --- 0.34930 0.35025 0.35051 0.35158 0.35570 Eigenvalues --- 0.36964 0.43804 0.900341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.79459085D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98395 0.01605 Iteration 1 RMS(Cart)= 0.00017358 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27925 0.00000 0.00000 0.00000 0.00000 2.27925 R2 2.57913 -0.00000 0.00000 -0.00000 -0.00000 2.57913 R3 2.86738 -0.00000 -0.00000 -0.00000 -0.00000 2.86737 R4 2.71769 0.00000 -0.00000 0.00000 0.00000 2.71769 R5 2.87674 -0.00000 0.00000 0.00000 0.00000 2.87674 R6 2.07609 -0.00000 0.00000 -0.00000 -0.00000 2.07609 R7 2.07556 0.00000 -0.00000 0.00000 0.00000 2.07556 R8 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R9 2.07032 -0.00000 -0.00000 -0.00000 -0.00000 2.07032 R10 2.07226 -0.00000 -0.00000 -0.00000 -0.00000 2.07226 R11 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07728 -0.00000 0.00000 -0.00000 -0.00000 2.07728 R15 2.07336 -0.00000 -0.00000 -0.00000 -0.00000 2.07336 R16 2.07435 0.00000 -0.00000 0.00000 0.00000 2.07435 R17 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06050 R18 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R19 2.07135 0.00000 -0.00000 0.00001 0.00001 2.07136 A1 2.08318 0.00001 -0.00000 0.00000 -0.00000 2.08318 A2 2.15723 -0.00003 0.00000 -0.00000 0.00000 2.15723 A3 2.04272 -0.00000 -0.00000 0.00000 0.00000 2.04272 A4 2.10194 0.00000 0.00000 -0.00001 -0.00001 2.10194 A5 1.87763 -0.00000 -0.00000 -0.00000 -0.00000 1.87763 A6 1.93013 0.00000 0.00000 0.00001 0.00001 1.93014 A7 1.91054 -0.00000 0.00000 -0.00000 -0.00000 1.91054 A8 1.92812 -0.00000 -0.00000 0.00000 -0.00000 1.92812 A9 1.93110 0.00000 -0.00000 -0.00000 -0.00000 1.93110 A10 1.88663 0.00000 0.00000 0.00000 0.00000 1.88663 A11 1.94174 -0.00000 -0.00000 -0.00000 -0.00000 1.94174 A12 1.94007 -0.00000 -0.00000 -0.00000 -0.00000 1.94007 A13 1.93979 -0.00000 -0.00000 -0.00000 -0.00000 1.93979 A14 1.88080 0.00000 0.00000 0.00000 0.00000 1.88080 A15 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A16 1.87775 0.00000 0.00000 0.00000 0.00000 1.87775 A17 1.96705 -0.00000 -0.00000 -0.00000 -0.00000 1.96705 A18 1.90930 0.00000 0.00000 -0.00000 -0.00000 1.90930 A19 1.90899 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A20 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A21 1.91076 0.00000 0.00000 0.00000 0.00000 1.91076 A22 1.85271 0.00000 0.00000 0.00000 0.00000 1.85271 A23 1.96478 -0.00000 0.00000 -0.00000 -0.00000 1.96478 A24 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A25 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A26 1.92339 -0.00000 0.00000 0.00000 0.00000 1.92339 A27 1.92162 0.00000 -0.00000 -0.00000 -0.00000 1.92162 A28 1.86090 -0.00000 -0.00000 -0.00000 -0.00000 1.86090 A29 1.89297 0.00000 0.00000 0.00000 0.00000 1.89298 A30 1.94019 0.00000 -0.00000 0.00003 0.00003 1.94022 A31 1.93869 -0.00000 -0.00000 -0.00003 -0.00003 1.93866 A32 1.91647 -0.00000 0.00000 0.00000 0.00000 1.91647 A33 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A34 1.87656 0.00000 -0.00000 0.00001 0.00001 1.87657 D1 2.57611 0.00543 0.00000 0.00000 0.00000 2.57611 D2 -0.57649 0.00337 -0.00000 0.00001 0.00000 -0.57649 D3 0.13997 -0.00107 -0.00002 0.00032 0.00030 0.14027 D4 2.24860 -0.00107 -0.00002 0.00034 0.00032 2.24892 D5 -1.94575 -0.00107 -0.00002 0.00035 0.00033 -1.94542 D6 -2.99011 0.00108 -0.00001 0.00031 0.00030 -2.98981 D7 -0.88148 0.00108 -0.00001 0.00033 0.00032 -0.88116 D8 1.20735 0.00108 -0.00001 0.00034 0.00033 1.20768 D9 -3.04894 0.00000 0.00005 0.00019 0.00024 -3.04870 D10 1.12715 0.00000 0.00005 0.00018 0.00024 1.12739 D11 -0.94965 0.00000 0.00005 0.00018 0.00023 -0.94941 D12 3.13368 -0.00000 0.00000 0.00001 0.00001 3.13369 D13 0.99925 -0.00000 0.00000 0.00001 0.00001 0.99926 D14 -1.01742 -0.00000 0.00000 0.00001 0.00001 -1.01741 D15 -1.04115 0.00000 0.00000 0.00002 0.00002 -1.04113 D16 3.10761 0.00000 0.00000 0.00001 0.00002 3.10762 D17 1.09094 0.00000 0.00000 0.00001 0.00002 1.09095 D18 1.04743 0.00000 0.00000 0.00002 0.00002 1.04745 D19 -1.08700 0.00000 0.00000 0.00001 0.00002 -1.08699 D20 -3.10367 0.00000 0.00000 0.00001 0.00002 -3.10365 D21 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D22 -1.01137 -0.00000 -0.00000 -0.00000 -0.00000 -1.01137 D23 1.01109 -0.00000 -0.00000 -0.00000 -0.00000 1.01108 D24 -1.04618 -0.00000 -0.00000 -0.00000 -0.00000 -1.04618 D25 1.08478 -0.00000 -0.00000 -0.00000 -0.00000 1.08478 D26 3.10723 -0.00000 -0.00000 -0.00001 -0.00001 3.10723 D27 1.04481 -0.00000 -0.00000 -0.00000 -0.00000 1.04480 D28 -3.10742 -0.00000 -0.00000 -0.00000 -0.00000 -3.10742 D29 -1.08496 -0.00000 -0.00000 -0.00001 -0.00001 -1.08497 D30 -3.14145 -0.00000 -0.00000 -0.00001 -0.00001 -3.14145 D31 -1.02309 0.00000 0.00000 -0.00000 -0.00000 -1.02310 D32 1.02484 0.00000 0.00000 -0.00000 -0.00000 1.02484 D33 1.01203 -0.00000 -0.00000 -0.00001 -0.00001 1.01203 D34 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D35 -1.10487 0.00000 0.00000 -0.00000 -0.00000 -1.10487 D36 -1.01268 -0.00000 -0.00000 -0.00001 -0.00001 -1.01269 D37 1.10568 0.00000 0.00000 -0.00001 -0.00001 1.10567 D38 -3.12958 0.00000 0.00000 -0.00001 -0.00001 -3.12958 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.407337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2061 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3648 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4381 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5223 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.3575 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.6002 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.039 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.4324 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5802 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5885 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.466 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4729 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6438 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0957 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2538 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1577 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1418 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7617 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7659 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5873 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7038 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3947 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.377 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5221 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4787 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1524 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5738 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.577 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5682 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.2022 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1009 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6217 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.4594 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1647 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.0789 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8054 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.7836 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.519 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 147.6 -DE/DX = 0.0054 ! ! D2 D(8,2,3,4) -33.0304 -DE/DX = 0.0034 ! ! D3 D(1,2,8,9) 8.0195 -DE/DX = -0.0011 ! ! D4 D(1,2,8,10) 128.8354 -DE/DX = -0.0011 ! ! D5 D(1,2,8,11) -111.4834 -DE/DX = -0.0011 ! ! D6 D(3,2,8,9) -171.3209 -DE/DX = 0.0011 ! ! D7 D(3,2,8,10) -50.505 -DE/DX = 0.0011 ! ! D8 D(3,2,8,11) 69.1763 -DE/DX = 0.0011 ! ! D9 D(2,3,4,7) -174.6916 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 64.581 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -54.4108 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5467 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2527 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2939 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.6533 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0527 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.5061 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.0134 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.2807 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8272 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.958 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.947 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9311 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9417 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1533 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0314 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.863 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.042 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1639 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9916 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6189 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.719 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9852 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3579 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3042 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0221 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3506 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471170 RMS(Int)= 0.00407952 Iteration 2 RMS(Cart)= 0.00015140 RMS(Int)= 0.00407752 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00407752 Iteration 1 RMS(Cart)= 0.00563881 RMS(Int)= 0.00156237 Iteration 2 RMS(Cart)= 0.00216089 RMS(Int)= 0.00173716 Iteration 3 RMS(Cart)= 0.00082785 RMS(Int)= 0.00188266 Iteration 4 RMS(Cart)= 0.00031713 RMS(Int)= 0.00194706 Iteration 5 RMS(Cart)= 0.00012148 RMS(Int)= 0.00197284 Iteration 6 RMS(Cart)= 0.00004654 RMS(Int)= 0.00198287 Iteration 7 RMS(Cart)= 0.00001783 RMS(Int)= 0.00198674 Iteration 8 RMS(Cart)= 0.00000683 RMS(Int)= 0.00198822 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00198879 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00198901 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00198909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.653755 -1.912879 1.670462 2 6 0 0.008060 -0.905363 1.713317 3 8 0 1.300533 -0.971116 2.146807 4 6 0 2.278222 -0.031505 1.667729 5 6 0 6.129797 0.058666 2.337385 6 6 0 4.767129 0.476680 1.775404 7 6 0 3.630635 -0.449379 2.227896 8 6 0 -0.529110 0.466944 1.351905 9 1 0 -1.604164 0.384985 1.189184 10 1 0 -0.328414 1.192474 2.147755 11 1 0 -0.061181 0.844605 0.435406 12 1 0 2.026183 0.987449 1.992070 13 1 0 2.292657 -0.046214 0.569573 14 1 0 3.835024 -1.480907 1.914868 15 1 0 3.566756 -0.460580 3.323686 16 1 0 4.545631 1.508153 2.084454 17 1 0 4.814005 0.489861 0.677223 18 1 0 6.923051 0.734489 1.999331 19 1 0 6.125898 0.069439 3.433926 20 1 0 6.395428 -0.955801 2.016951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206202 0.000000 3 O 2.221051 1.364817 0.000000 4 C 3.483686 2.432970 1.438145 0.000000 5 C 7.095657 6.228521 4.941513 3.910396 0.000000 6 C 5.925116 4.956071 3.775095 2.542539 1.532129 7 C 4.561641 3.687244 2.389176 1.522310 2.552627 8 C 2.404282 1.517366 2.459163 2.868678 6.743805 9 H 2.532801 2.130488 3.345642 3.933878 7.825535 10 H 3.158619 2.168611 2.708246 2.919435 6.559723 11 H 3.078998 2.168004 2.842535 2.785498 6.524065 12 H 3.961994 2.780874 2.094394 1.098630 4.221555 13 H 3.657560 2.695491 2.080246 1.098350 4.226086 14 H 4.516134 3.875245 2.595635 2.141372 2.795495 15 H 4.759730 3.931340 2.604122 2.141638 2.794921 16 H 6.237665 5.152897 4.084277 2.772246 2.162075 17 H 6.054427 5.110504 4.079045 2.771844 2.161799 18 H 8.032727 7.112526 5.877375 4.719231 1.095568 19 H 7.280322 6.429516 5.101330 4.234885 1.096601 20 H 7.122292 6.394780 5.096572 4.234107 1.096532 6 7 8 9 10 6 C 0.000000 7 C 1.534260 0.000000 8 C 5.313154 4.348620 0.000000 9 H 6.398863 5.401686 1.090383 0.000000 10 H 5.159028 4.286744 1.095468 1.788417 0.000000 11 H 5.024295 4.303129 1.096155 1.777703 1.767643 12 H 2.796537 2.166646 2.685192 3.766564 2.368628 13 H 2.801867 2.168586 2.972834 3.969265 3.300760 14 H 2.172653 1.097184 4.812143 5.795941 4.953324 15 H 2.171757 1.097707 4.639433 5.657693 4.391782 16 H 1.099322 2.165576 5.231992 6.315298 4.884667 17 H 1.099260 2.164976 5.385592 6.439410 5.394497 18 H 2.182798 3.506250 7.485015 8.572741 7.267429 19 H 2.182383 2.819577 6.984408 8.055575 6.676345 20 H 2.182133 2.818695 7.100403 8.153305 7.059904 11 12 13 14 15 11 H 0.000000 12 H 2.607814 0.000000 13 H 2.520340 1.778472 0.000000 14 H 4.772549 3.061151 2.499412 0.000000 15 H 4.817426 2.498670 3.062706 1.760058 0.000000 16 H 4.937851 2.574351 3.128388 3.077044 2.523846 17 H 4.894053 3.122238 2.579954 2.524697 3.076156 18 H 7.158036 4.903403 4.908590 3.801451 3.800898 19 H 6.918956 4.441774 4.786610 3.155823 2.615776 20 H 6.886984 4.781960 4.444658 2.615689 3.155026 16 17 18 19 20 16 H 0.000000 17 H 1.757624 0.000000 18 H 2.501585 2.501177 0.000000 19 H 2.527492 3.081758 1.770822 0.000000 20 H 3.081781 2.526996 1.770812 1.769628 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5659998 0.7086151 0.6574707 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0054977537 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.005957 -0.029625 0.007463 Rot= 0.999988 0.004921 -0.000382 0.000635 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320788361 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000446297 0.000361519 0.002806076 2 6 0.000346742 0.000957879 -0.000769478 3 8 0.000376361 -0.003246347 -0.003435792 4 6 -0.000565252 0.001957662 0.002433729 5 6 0.000002860 0.000000454 0.000006120 6 6 0.000003300 -0.000004132 0.000006839 7 6 -0.000004500 -0.000003576 0.000017281 8 6 0.000261685 -0.000025378 -0.001066702 9 1 0.000060330 -0.000081080 -0.000009792 10 1 -0.000106535 -0.000121400 -0.000020360 11 1 -0.000052946 0.000226038 0.000008092 12 1 -0.000011289 -0.000108161 -0.000016055 13 1 0.000115591 0.000098080 0.000050704 14 1 0.000017630 -0.000000398 0.000007793 15 1 0.000008387 -0.000008939 -0.000012663 16 1 0.000000207 -0.000006726 -0.000001567 17 1 -0.000001439 0.000001590 0.000002664 18 1 -0.000002459 -0.000002696 0.000001609 19 1 -0.000000622 -0.000000382 -0.000010027 20 1 -0.000001754 0.000005993 0.000001531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435792 RMS 0.000853723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004206487 RMS 0.000604457 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.00227 0.00242 0.00265 0.00335 Eigenvalues --- 0.03490 0.03556 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05999 0.06375 Eigenvalues --- 0.06578 0.07976 0.08296 0.10732 0.11167 Eigenvalues --- 0.12830 0.13652 0.13932 0.14553 0.14984 Eigenvalues --- 0.15221 0.16061 0.16598 0.17738 0.18403 Eigenvalues --- 0.20722 0.21258 0.24180 0.26561 0.29101 Eigenvalues --- 0.29521 0.31534 0.32929 0.33720 0.34244 Eigenvalues --- 0.34560 0.34693 0.34795 0.34800 0.34853 Eigenvalues --- 0.34929 0.35025 0.35051 0.35159 0.35570 Eigenvalues --- 0.36965 0.43808 0.900341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.38712826D-05 EMin= 1.49359283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00913882 RMS(Int)= 0.00009463 Iteration 2 RMS(Cart)= 0.00014667 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001466 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27939 -0.00016 0.00000 0.00020 0.00020 2.27959 R2 2.57913 -0.00030 0.00000 -0.00142 -0.00142 2.57771 R3 2.86741 0.00020 0.00000 0.00005 0.00005 2.86746 R4 2.71770 0.00013 0.00000 -0.00029 -0.00029 2.71741 R5 2.87675 0.00003 0.00000 0.00011 0.00011 2.87686 R6 2.07611 -0.00010 0.00000 -0.00028 -0.00028 2.07583 R7 2.07558 -0.00005 0.00000 -0.00009 -0.00009 2.07549 R8 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R9 2.07032 -0.00000 0.00000 -0.00001 -0.00001 2.07031 R10 2.07228 -0.00001 0.00000 -0.00003 -0.00003 2.07224 R11 2.07214 -0.00001 0.00000 -0.00002 -0.00002 2.07212 R12 2.89933 -0.00000 0.00000 -0.00002 -0.00002 2.89932 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07730 -0.00000 0.00000 -0.00000 -0.00000 2.07730 R15 2.07338 0.00000 0.00000 0.00002 0.00002 2.07339 R16 2.07437 -0.00001 0.00000 -0.00007 -0.00007 2.07429 R17 2.06053 -0.00005 0.00000 -0.00018 -0.00018 2.06035 R18 2.07013 -0.00011 0.00000 0.00013 0.00013 2.07027 R19 2.07143 0.00005 0.00000 -0.00028 -0.00028 2.07115 A1 2.08362 -0.00084 0.00000 -0.00278 -0.00286 2.08075 A2 2.15643 0.00008 0.00000 0.00034 0.00026 2.15669 A3 2.04258 0.00074 0.00000 0.00318 0.00310 2.04568 A4 2.10193 0.00084 0.00000 0.00510 0.00510 2.10703 A5 1.87762 -0.00006 0.00000 -0.00036 -0.00036 1.87726 A6 1.93014 -0.00004 0.00000 -0.00035 -0.00035 1.92980 A7 1.91054 0.00015 0.00000 0.00095 0.00095 1.91149 A8 1.92812 0.00003 0.00000 0.00007 0.00007 1.92819 A9 1.93110 -0.00006 0.00000 -0.00018 -0.00018 1.93092 A10 1.88663 -0.00001 0.00000 -0.00013 -0.00013 1.88650 A11 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A12 1.94007 -0.00000 0.00000 -0.00001 -0.00001 1.94006 A13 1.93979 -0.00000 0.00000 -0.00001 -0.00001 1.93979 A14 1.88080 0.00000 0.00000 0.00001 0.00001 1.88081 A15 1.88087 -0.00000 0.00000 0.00000 0.00000 1.88088 A16 1.87775 0.00000 0.00000 0.00001 0.00001 1.87776 A17 1.96704 0.00001 0.00000 0.00002 0.00002 1.96706 A18 1.90930 -0.00000 0.00000 -0.00001 -0.00001 1.90929 A19 1.90899 -0.00000 0.00000 -0.00000 -0.00000 1.90899 A20 1.91152 -0.00000 0.00000 -0.00003 -0.00003 1.91149 A21 1.91077 -0.00000 0.00000 0.00004 0.00004 1.91081 A22 1.85271 0.00000 0.00000 -0.00002 -0.00002 1.85269 A23 1.96477 -0.00001 0.00000 -0.00006 -0.00006 1.96471 A24 1.89503 0.00002 0.00000 0.00012 0.00012 1.89516 A25 1.89487 0.00001 0.00000 0.00007 0.00007 1.89494 A26 1.92339 -0.00001 0.00000 -0.00009 -0.00009 1.92331 A27 1.92163 -0.00000 0.00000 0.00004 0.00004 1.92166 A28 1.86090 -0.00001 0.00000 -0.00008 -0.00008 1.86082 A29 1.89294 -0.00018 0.00000 -0.00123 -0.00123 1.89171 A30 1.94023 -0.00009 0.00000 -0.00032 -0.00032 1.93991 A31 1.93866 0.00038 0.00000 0.00203 0.00203 1.94068 A32 1.91647 0.00002 0.00000 -0.00140 -0.00140 1.91507 A33 1.89864 -0.00005 0.00000 0.00143 0.00143 1.90007 A34 1.87657 -0.00008 0.00000 -0.00048 -0.00048 1.87609 D1 2.63894 0.00421 0.00000 0.00000 0.00000 2.63894 D2 -0.53746 0.00349 0.00000 0.02261 0.02258 -0.51487 D3 0.12783 -0.00039 0.00000 -0.01255 -0.01254 0.11529 D4 2.23648 -0.00053 0.00000 -0.01528 -0.01527 2.22121 D5 -1.95786 -0.00043 0.00000 -0.01475 -0.01474 -1.97260 D6 -2.97737 0.00038 0.00000 -0.03613 -0.03613 -3.01351 D7 -0.86873 0.00023 0.00000 -0.03885 -0.03886 -0.90759 D8 1.22012 0.00033 0.00000 -0.03833 -0.03833 1.18179 D9 -3.04870 -0.00002 0.00000 -0.00901 -0.00901 -3.05771 D10 1.12739 0.00001 0.00000 -0.00867 -0.00867 1.11872 D11 -0.94942 -0.00004 0.00000 -0.00890 -0.00890 -0.95831 D12 3.13369 0.00006 0.00000 0.00033 0.00033 3.13402 D13 0.99926 0.00007 0.00000 0.00039 0.00039 0.99965 D14 -1.01741 0.00006 0.00000 0.00039 0.00039 -1.01703 D15 -1.04113 -0.00001 0.00000 -0.00028 -0.00028 -1.04140 D16 3.10762 -0.00001 0.00000 -0.00021 -0.00021 3.10741 D17 1.09095 -0.00001 0.00000 -0.00022 -0.00022 1.09073 D18 1.04745 -0.00004 0.00000 -0.00050 -0.00050 1.04695 D19 -1.08698 -0.00004 0.00000 -0.00043 -0.00043 -1.08742 D20 -3.10365 -0.00005 0.00000 -0.00044 -0.00044 -3.10410 D21 3.14086 0.00000 0.00000 0.00010 0.00010 3.14096 D22 -1.01137 -0.00000 0.00000 0.00007 0.00007 -1.01130 D23 1.01108 -0.00000 0.00000 0.00004 0.00004 1.01113 D24 -1.04618 0.00000 0.00000 0.00010 0.00010 -1.04608 D25 1.08477 0.00000 0.00000 0.00007 0.00007 1.08484 D26 3.10723 -0.00000 0.00000 0.00005 0.00005 3.10727 D27 1.04480 0.00000 0.00000 0.00010 0.00010 1.04491 D28 -3.10742 -0.00000 0.00000 0.00007 0.00007 -3.10735 D29 -1.08497 -0.00000 0.00000 0.00004 0.00004 -1.08492 D30 -3.14145 -0.00000 0.00000 0.00013 0.00013 -3.14132 D31 -1.02310 0.00001 0.00000 0.00018 0.00018 -1.02292 D32 1.02484 -0.00001 0.00000 0.00005 0.00005 1.02489 D33 1.01203 -0.00000 0.00000 0.00015 0.00015 1.01218 D34 3.13038 0.00001 0.00000 0.00020 0.00020 3.13059 D35 -1.10487 -0.00001 0.00000 0.00008 0.00008 -1.10479 D36 -1.01269 -0.00000 0.00000 0.00017 0.00017 -1.01252 D37 1.10567 0.00001 0.00000 0.00022 0.00022 1.10589 D38 -3.12958 -0.00000 0.00000 0.00009 0.00009 -3.12949 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.047540 0.001800 NO RMS Displacement 0.009157 0.001200 NO Predicted change in Energy=-3.704024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.653566 -1.911799 1.683673 2 6 0 0.005387 -0.902257 1.725953 3 8 0 1.301391 -0.970148 2.146001 4 6 0 2.278802 -0.029900 1.668071 5 6 0 6.130823 0.057144 2.335683 6 6 0 4.767953 0.477052 1.775614 7 6 0 3.631390 -0.449664 2.226558 8 6 0 -0.531185 0.466298 1.349620 9 1 0 -1.601934 0.376922 1.164583 10 1 0 -0.353571 1.194015 2.149047 11 1 0 -0.045550 0.846921 0.443798 12 1 0 2.027184 0.988136 1.995102 13 1 0 2.292996 -0.041580 0.569925 14 1 0 3.835345 -1.480512 1.910985 15 1 0 3.568141 -0.463515 3.322315 16 1 0 4.547044 1.507827 2.087368 17 1 0 4.814139 0.492966 0.677442 18 1 0 6.924094 0.733550 1.998856 19 1 0 6.127599 0.065131 3.432234 20 1 0 6.395899 -0.956586 2.012505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206309 0.000000 3 O 2.218628 1.364065 0.000000 4 C 3.484333 2.435729 1.437990 0.000000 5 C 7.094350 6.230023 4.941126 3.910415 0.000000 6 C 5.925195 4.958528 3.774736 2.542526 1.532128 7 C 4.559980 3.688271 2.388785 1.522367 2.552632 8 C 2.404561 1.517392 2.460880 2.871176 6.747006 9 H 2.531225 2.129534 3.347696 3.934351 7.827469 10 H 3.154782 2.168459 2.724427 2.942566 6.585946 11 H 3.085046 2.169364 2.830810 2.769526 6.507732 12 H 3.961443 2.780951 2.093901 1.098480 4.221682 13 H 3.663384 2.703760 2.080753 1.098300 4.225703 14 H 4.515308 3.877782 2.595502 2.141520 2.795349 15 H 4.754523 3.928624 2.603565 2.141714 2.794972 16 H 6.237240 5.154200 4.083879 2.772244 2.162059 17 H 6.057326 5.115674 4.078820 2.771763 2.161796 18 H 8.032319 7.114692 5.876992 4.719217 1.095562 19 H 7.276670 6.428741 5.100832 4.234918 1.096584 20 H 7.121483 6.397164 5.096275 4.234131 1.096521 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.316244 4.351441 0.000000 9 H 6.399910 5.403584 1.090289 0.000000 10 H 5.184930 4.311334 1.095538 1.787518 0.000000 11 H 5.008029 4.287104 1.096006 1.778414 1.767265 12 H 2.796640 2.166637 2.689650 3.772776 2.394594 13 H 2.801442 2.168470 2.973527 3.962227 3.320337 14 H 2.172589 1.097193 4.813708 5.794064 4.975619 15 H 2.171750 1.097668 4.643334 5.664964 4.416309 16 H 1.099313 2.165541 5.236169 6.319842 4.911040 17 H 1.099259 2.164996 5.387488 6.435586 5.418701 18 H 2.182789 3.506243 7.488265 8.574167 7.293764 19 H 2.182362 2.819526 6.988392 8.061335 6.702724 20 H 2.182119 2.818741 7.102711 8.152456 7.085130 11 12 13 14 15 11 H 0.000000 12 H 2.592820 0.000000 13 H 2.504824 1.778229 0.000000 14 H 4.757198 3.061167 2.499562 0.000000 15 H 4.802278 2.498666 3.062625 1.759981 0.000000 16 H 4.922403 2.574546 3.127943 3.076979 2.523793 17 H 4.878161 3.122265 2.579430 2.524735 3.076154 18 H 7.141918 4.903524 4.908129 3.801337 3.800911 19 H 6.902878 4.441924 4.786269 3.155573 2.615793 20 H 6.870644 4.782041 4.444332 2.615577 3.155144 16 17 18 19 20 16 H 0.000000 17 H 1.757605 0.000000 18 H 2.501540 2.501185 0.000000 19 H 2.527487 3.081736 1.770808 0.000000 20 H 3.081753 2.526967 1.770801 1.769610 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5651229 0.7084861 0.6571739 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9836665515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002212 -0.006307 0.005025 Rot= 0.999999 0.001254 -0.000351 0.000200 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.320825149 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001222180 0.000647875 0.003766821 2 6 0.001337269 0.000201679 -0.003983188 3 8 0.000630298 -0.002953890 -0.002373153 4 6 -0.000746622 0.002090482 0.002595504 5 6 -0.000002755 0.000000945 -0.000001355 6 6 0.000003814 -0.000000212 0.000000558 7 6 0.000000844 0.000002823 0.000003489 8 6 0.000016994 -0.000000520 -0.000008746 9 1 -0.000003066 0.000001525 0.000001067 10 1 -0.000000496 -0.000000615 0.000005226 11 1 -0.000003154 0.000001337 -0.000004751 12 1 -0.000016652 0.000009701 -0.000001324 13 1 0.000005952 0.000000474 -0.000000507 14 1 -0.000001297 0.000000204 -0.000000675 15 1 0.000000247 -0.000000699 0.000000039 16 1 -0.000000063 -0.000000140 0.000000192 17 1 0.000000068 0.000000186 0.000000091 18 1 0.000000350 -0.000000260 0.000000248 19 1 0.000000001 -0.000000377 0.000000316 20 1 0.000000448 -0.000000519 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983188 RMS 0.001001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004930422 RMS 0.000658382 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-05 DEPred=-3.70D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-02 DXNew= 1.1852D+00 2.2644D-01 Trust test= 9.93D-01 RLast= 7.55D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00227 0.00242 0.00265 0.00333 Eigenvalues --- 0.03458 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05996 0.06371 Eigenvalues --- 0.06574 0.07976 0.08296 0.10730 0.11164 Eigenvalues --- 0.12828 0.13657 0.13929 0.14553 0.14977 Eigenvalues --- 0.15211 0.16060 0.16598 0.17743 0.18512 Eigenvalues --- 0.20715 0.21246 0.24193 0.26645 0.29103 Eigenvalues --- 0.29524 0.31534 0.32955 0.33728 0.34254 Eigenvalues --- 0.34571 0.34693 0.34796 0.34800 0.34854 Eigenvalues --- 0.34939 0.35029 0.35052 0.35169 0.35570 Eigenvalues --- 0.36963 0.43861 0.900311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.75414998D-07 EMin= 1.51486002D-03 Quartic linear search produced a step of -0.00178. Iteration 1 RMS(Cart)= 0.00205919 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27959 -0.00001 -0.00000 -0.00001 -0.00001 2.27959 R2 2.57771 -0.00001 0.00000 -0.00002 -0.00001 2.57770 R3 2.86746 -0.00000 -0.00000 0.00006 0.00006 2.86752 R4 2.71741 -0.00000 0.00000 0.00002 0.00002 2.71743 R5 2.87686 0.00000 -0.00000 -0.00000 -0.00000 2.87685 R6 2.07583 0.00001 0.00000 -0.00000 -0.00000 2.07582 R7 2.07549 0.00000 0.00000 0.00001 0.00001 2.07550 R8 2.89530 -0.00000 0.00000 -0.00001 -0.00001 2.89529 R9 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R10 2.07224 0.00000 0.00000 0.00000 0.00000 2.07225 R11 2.07212 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89932 0.00000 0.00000 0.00001 0.00001 2.89932 R13 2.07740 -0.00000 0.00000 0.00000 0.00000 2.07740 R14 2.07730 0.00000 0.00000 -0.00000 -0.00000 2.07730 R15 2.07339 -0.00000 -0.00000 0.00000 0.00000 2.07340 R16 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 R17 2.06035 0.00000 0.00000 0.00001 0.00001 2.06036 R18 2.07027 0.00000 -0.00000 0.00000 0.00000 2.07027 R19 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A1 2.08075 0.00009 0.00001 0.00019 0.00020 2.08095 A2 2.15669 -0.00005 -0.00000 -0.00021 -0.00021 2.15648 A3 2.04568 -0.00005 -0.00001 0.00002 0.00001 2.04569 A4 2.10703 -0.00008 -0.00001 -0.00025 -0.00026 2.10677 A5 1.87726 0.00001 0.00000 0.00005 0.00005 1.87730 A6 1.92980 -0.00001 0.00000 0.00000 0.00000 1.92980 A7 1.91149 0.00000 -0.00000 -0.00009 -0.00010 1.91140 A8 1.92819 0.00001 -0.00000 0.00003 0.00003 1.92822 A9 1.93092 -0.00000 0.00000 0.00001 0.00001 1.93093 A10 1.88650 -0.00000 0.00000 -0.00000 -0.00000 1.88650 A11 1.94173 0.00000 0.00000 0.00000 0.00000 1.94173 A12 1.94006 -0.00000 0.00000 0.00000 0.00000 1.94006 A13 1.93979 0.00000 0.00000 0.00001 0.00001 1.93979 A14 1.88081 -0.00000 -0.00000 -0.00000 -0.00000 1.88080 A15 1.88088 -0.00000 -0.00000 -0.00000 -0.00000 1.88087 A16 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A17 1.96706 0.00000 -0.00000 0.00000 0.00000 1.96706 A18 1.90929 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A19 1.90899 -0.00000 0.00000 0.00001 0.00001 1.90900 A20 1.91149 -0.00000 0.00000 -0.00000 -0.00000 1.91149 A21 1.91081 -0.00000 -0.00000 -0.00001 -0.00001 1.91080 A22 1.85269 0.00000 0.00000 -0.00000 -0.00000 1.85269 A23 1.96471 0.00000 0.00000 0.00000 0.00000 1.96471 A24 1.89516 -0.00000 -0.00000 -0.00001 -0.00001 1.89515 A25 1.89494 0.00000 -0.00000 0.00002 0.00002 1.89496 A26 1.92331 0.00000 0.00000 -0.00002 -0.00002 1.92329 A27 1.92166 -0.00000 -0.00000 0.00001 0.00001 1.92167 A28 1.86082 0.00000 0.00000 0.00000 0.00000 1.86082 A29 1.89171 0.00000 0.00000 -0.00011 -0.00010 1.89161 A30 1.93991 -0.00001 0.00000 0.00010 0.00010 1.94001 A31 1.94068 0.00001 -0.00000 0.00004 0.00004 1.94072 A32 1.91507 -0.00000 0.00000 -0.00006 -0.00005 1.91502 A33 1.90007 -0.00000 -0.00000 -0.00006 -0.00006 1.90001 A34 1.87609 0.00000 0.00000 0.00008 0.00008 1.87616 D1 2.63894 0.00493 -0.00000 0.00000 -0.00000 2.63894 D2 -0.51487 0.00307 -0.00004 0.00025 0.00021 -0.51466 D3 0.11529 -0.00097 0.00002 0.00062 0.00064 0.11593 D4 2.22121 -0.00097 0.00003 0.00054 0.00057 2.22178 D5 -1.97260 -0.00097 0.00003 0.00073 0.00076 -1.97184 D6 -3.01351 0.00098 0.00006 0.00036 0.00042 -3.01309 D7 -0.90759 0.00097 0.00007 0.00028 0.00034 -0.90724 D8 1.18179 0.00097 0.00007 0.00047 0.00053 1.18232 D9 -3.05771 -0.00001 0.00002 -0.00340 -0.00338 -3.06110 D10 1.11872 -0.00002 0.00002 -0.00347 -0.00345 1.11527 D11 -0.95831 -0.00001 0.00002 -0.00341 -0.00339 -0.96170 D12 3.13402 0.00000 -0.00000 -0.00031 -0.00031 3.13371 D13 0.99965 0.00000 -0.00000 -0.00028 -0.00028 0.99937 D14 -1.01703 0.00000 -0.00000 -0.00029 -0.00029 -1.01731 D15 -1.04140 -0.00000 0.00000 -0.00026 -0.00026 -1.04166 D16 3.10741 -0.00000 0.00000 -0.00023 -0.00023 3.10718 D17 1.09073 -0.00000 0.00000 -0.00024 -0.00023 1.09050 D18 1.04695 -0.00000 0.00000 -0.00023 -0.00023 1.04672 D19 -1.08742 -0.00000 0.00000 -0.00020 -0.00020 -1.08762 D20 -3.10410 -0.00000 0.00000 -0.00021 -0.00021 -3.10431 D21 3.14096 0.00000 -0.00000 -0.00001 -0.00001 3.14095 D22 -1.01130 0.00000 -0.00000 -0.00001 -0.00001 -1.01131 D23 1.01113 -0.00000 -0.00000 -0.00001 -0.00001 1.01112 D24 -1.04608 0.00000 -0.00000 -0.00001 -0.00001 -1.04609 D25 1.08484 -0.00000 -0.00000 -0.00001 -0.00001 1.08483 D26 3.10727 -0.00000 -0.00000 -0.00001 -0.00001 3.10727 D27 1.04491 -0.00000 -0.00000 -0.00001 -0.00001 1.04490 D28 -3.10735 -0.00000 -0.00000 -0.00001 -0.00001 -3.10736 D29 -1.08492 -0.00000 -0.00000 -0.00001 -0.00001 -1.08493 D30 -3.14132 0.00000 -0.00000 -0.00001 -0.00001 -3.14133 D31 -1.02292 -0.00000 -0.00000 -0.00003 -0.00003 -1.02295 D32 1.02489 -0.00000 -0.00000 -0.00004 -0.00004 1.02485 D33 1.01218 0.00000 -0.00000 -0.00001 -0.00001 1.01217 D34 3.13059 -0.00000 -0.00000 -0.00003 -0.00003 3.13055 D35 -1.10479 -0.00000 -0.00000 -0.00004 -0.00004 -1.10483 D36 -1.01252 0.00000 -0.00000 -0.00000 -0.00000 -1.01252 D37 1.10589 -0.00000 -0.00000 -0.00003 -0.00003 1.10586 D38 -3.12949 -0.00000 -0.00000 -0.00003 -0.00003 -3.12952 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006502 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-8.342466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.654704 -1.911217 1.682011 2 6 0 0.005256 -0.902380 1.725282 3 8 0 1.301674 -0.971951 2.143751 4 6 0 2.279012 -0.031493 1.666050 5 6 0 6.130445 0.058084 2.336704 6 6 0 4.767834 0.476765 1.775106 7 6 0 3.631346 -0.450049 2.226050 8 6 0 -0.530634 0.467185 1.351524 9 1 0 -1.601745 0.378924 1.168023 10 1 0 -0.351247 1.193762 2.151594 11 1 0 -0.046131 0.848516 0.445392 12 1 0 2.026493 0.986645 1.992061 13 1 0 2.294159 -0.044028 0.567920 14 1 0 3.836056 -1.481105 1.911640 15 1 0 3.567226 -0.462868 3.321770 16 1 0 4.546170 1.507745 2.085645 17 1 0 4.814899 0.491600 0.676956 18 1 0 6.923665 0.734531 1.999840 19 1 0 6.126328 0.067177 3.433244 20 1 0 6.396279 -0.955845 2.014770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206305 0.000000 3 O 2.218748 1.364059 0.000000 4 C 3.484295 2.435553 1.438002 0.000000 5 C 7.095423 6.230110 4.941177 3.910414 0.000000 6 C 5.925795 4.958494 3.774777 2.542528 1.532122 7 C 4.560835 3.688346 2.388833 1.522365 2.552634 8 C 2.404456 1.517425 2.460912 2.870839 6.745956 9 H 2.530971 2.129491 3.347649 3.934050 7.826591 10 H 3.154915 2.168559 2.724431 2.941983 6.583036 11 H 3.084755 2.169423 2.831096 2.769605 6.507837 12 H 3.960120 2.779385 2.093913 1.098478 4.221780 13 H 3.663794 2.704687 2.080700 1.098306 4.225650 14 H 4.517151 3.878747 2.595420 2.141512 2.795353 15 H 4.755126 3.928050 2.603770 2.141726 2.794966 16 H 6.237092 5.153490 4.083996 2.772240 2.162054 17 H 6.058071 5.116135 4.078752 2.771760 2.161796 18 H 8.033223 7.114720 5.877038 4.719217 1.095562 19 H 7.277586 6.428429 5.100967 4.234920 1.096585 20 H 7.123190 6.397799 5.096263 4.234137 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.315381 4.350654 0.000000 9 H 6.399192 5.402949 1.090294 0.000000 10 H 5.182742 4.309142 1.095540 1.787490 0.000000 11 H 5.008053 4.287290 1.096008 1.778384 1.767319 12 H 2.796783 2.166655 2.686824 3.769944 2.392069 13 H 2.801355 2.168484 2.975707 3.964477 3.322397 14 H 2.172580 1.097194 4.814306 5.795029 4.974535 15 H 2.171759 1.097669 4.641048 5.662641 4.412274 16 H 1.099313 2.165543 5.234085 6.317684 4.907914 17 H 1.099258 2.164993 5.387984 6.436394 5.418178 18 H 2.182786 3.506247 7.487213 8.573272 7.290971 19 H 2.182359 2.819535 6.986323 8.059251 6.698567 20 H 2.182119 2.818745 7.102608 8.152728 7.082982 11 12 13 14 15 11 H 0.000000 12 H 2.589794 0.000000 13 H 2.507709 1.778232 0.000000 14 H 4.759033 3.061172 2.499644 0.000000 15 H 4.801003 2.498614 3.062649 1.759983 0.000000 16 H 4.920797 2.574699 3.127786 3.076973 2.523817 17 H 4.879613 3.122464 2.579325 2.524706 3.076156 18 H 7.141943 4.903663 4.908042 3.801335 3.800914 19 H 6.901956 4.441968 4.786227 3.155598 2.615794 20 H 6.871922 4.782135 4.444342 2.615583 3.155125 16 17 18 19 20 16 H 0.000000 17 H 1.757604 0.000000 18 H 2.501540 2.501186 0.000000 19 H 2.527480 3.081737 1.770806 0.000000 20 H 3.081753 2.526975 1.770799 1.769609 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5669181 0.7084580 0.6571785 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9859047271 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000131 0.001698 -0.000584 Rot= 1.000000 -0.000303 0.000007 -0.000011 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320825229 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001191266 0.000616930 0.003790706 2 6 0.001312766 0.000240396 -0.004025281 3 8 0.000610106 -0.002944702 -0.002381079 4 6 -0.000732467 0.002089256 0.002614565 5 6 0.000000254 -0.000000290 0.000000183 6 6 -0.000000342 -0.000000018 0.000000098 7 6 0.000000571 -0.000000495 -0.000000736 8 6 -0.000000359 -0.000000419 0.000002161 9 1 -0.000000305 0.000000647 0.000000560 10 1 -0.000000217 0.000000283 -0.000000186 11 1 0.000001133 -0.000000518 -0.000000640 12 1 0.000001226 -0.000000063 -0.000000130 13 1 -0.000000745 -0.000000280 -0.000000838 14 1 -0.000000161 0.000000064 -0.000000127 15 1 -0.000000229 -0.000000216 0.000000133 16 1 0.000000132 0.000000018 0.000000264 17 1 0.000000180 0.000000032 0.000000175 18 1 -0.000000033 -0.000000144 0.000000157 19 1 -0.000000124 -0.000000306 0.000000047 20 1 -0.000000119 -0.000000175 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025281 RMS 0.001005018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004932089 RMS 0.000658446 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.99D-08 DEPred=-8.34D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 6.13D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00154 0.00227 0.00243 0.00267 0.00344 Eigenvalues --- 0.03460 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05995 0.06372 Eigenvalues --- 0.06581 0.07976 0.08296 0.10733 0.11170 Eigenvalues --- 0.12834 0.13650 0.13928 0.14554 0.14992 Eigenvalues --- 0.15233 0.16062 0.16598 0.17734 0.18331 Eigenvalues --- 0.20705 0.21246 0.24182 0.26521 0.29099 Eigenvalues --- 0.29525 0.31534 0.32893 0.33675 0.34242 Eigenvalues --- 0.34564 0.34696 0.34794 0.34801 0.34854 Eigenvalues --- 0.34929 0.35026 0.35048 0.35153 0.35570 Eigenvalues --- 0.36955 0.43722 0.900291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.96076355D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94019 0.05981 Iteration 1 RMS(Cart)= 0.00015285 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27959 -0.00000 0.00000 -0.00000 -0.00000 2.27959 R2 2.57770 -0.00000 0.00000 -0.00000 0.00000 2.57770 R3 2.86752 -0.00000 -0.00000 0.00000 -0.00000 2.86752 R4 2.71743 0.00000 -0.00000 0.00001 0.00000 2.71744 R5 2.87685 0.00000 0.00000 0.00000 0.00000 2.87685 R6 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 R7 2.07550 0.00000 -0.00000 0.00000 0.00000 2.07550 R8 2.89529 0.00000 0.00000 -0.00000 0.00000 2.89529 R9 2.07031 -0.00000 -0.00000 -0.00000 -0.00000 2.07031 R10 2.07225 -0.00000 -0.00000 -0.00000 -0.00000 2.07225 R11 2.07213 -0.00000 -0.00000 0.00000 -0.00000 2.07213 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07730 -0.00000 0.00000 -0.00000 0.00000 2.07730 R15 2.07340 -0.00000 -0.00000 -0.00000 -0.00000 2.07340 R16 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 R17 2.06036 0.00000 -0.00000 0.00000 0.00000 2.06036 R18 2.07027 -0.00000 -0.00000 -0.00000 -0.00000 2.07027 R19 2.07115 0.00000 -0.00000 0.00000 0.00000 2.07116 A1 2.08095 0.00002 -0.00001 0.00002 0.00001 2.08096 A2 2.15648 -0.00003 0.00001 -0.00001 0.00000 2.15648 A3 2.04569 -0.00001 -0.00000 -0.00001 -0.00001 2.04568 A4 2.10677 -0.00000 0.00002 -0.00004 -0.00002 2.10675 A5 1.87730 -0.00000 -0.00000 0.00000 -0.00000 1.87730 A6 1.92980 0.00000 -0.00000 0.00000 0.00000 1.92980 A7 1.91140 -0.00000 0.00001 -0.00001 -0.00000 1.91140 A8 1.92822 -0.00000 -0.00000 0.00000 -0.00000 1.92822 A9 1.93093 0.00000 -0.00000 -0.00000 -0.00000 1.93093 A10 1.88650 0.00000 0.00000 0.00000 0.00000 1.88650 A11 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A12 1.94006 -0.00000 -0.00000 -0.00000 -0.00000 1.94006 A13 1.93979 -0.00000 -0.00000 0.00000 -0.00000 1.93979 A14 1.88080 0.00000 0.00000 0.00000 0.00000 1.88081 A15 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A17 1.96706 -0.00000 -0.00000 -0.00000 -0.00000 1.96706 A18 1.90929 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A19 1.90900 -0.00000 -0.00000 -0.00000 -0.00000 1.90899 A20 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A21 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A22 1.85269 -0.00000 0.00000 0.00000 0.00000 1.85269 A23 1.96471 0.00000 -0.00000 0.00000 0.00000 1.96471 A24 1.89515 -0.00000 0.00000 -0.00000 0.00000 1.89515 A25 1.89496 -0.00000 -0.00000 -0.00000 -0.00000 1.89496 A26 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A27 1.92167 0.00000 -0.00000 0.00000 0.00000 1.92167 A28 1.86082 0.00000 -0.00000 -0.00000 -0.00000 1.86082 A29 1.89161 0.00000 0.00001 0.00000 0.00001 1.89161 A30 1.94001 0.00000 -0.00001 0.00002 0.00001 1.94002 A31 1.94072 -0.00000 -0.00000 -0.00002 -0.00002 1.94070 A32 1.91502 -0.00000 0.00000 -0.00000 0.00000 1.91502 A33 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A34 1.87616 0.00000 -0.00000 0.00001 0.00000 1.87617 D1 2.63894 0.00493 0.00000 0.00000 0.00000 2.63894 D2 -0.51466 0.00307 -0.00001 0.00001 -0.00001 -0.51467 D3 0.11593 -0.00098 -0.00004 0.00016 0.00012 0.11605 D4 2.22178 -0.00098 -0.00003 0.00017 0.00013 2.22191 D5 -1.97184 -0.00098 -0.00005 0.00017 0.00013 -1.97171 D6 -3.01309 0.00098 -0.00003 0.00016 0.00013 -3.01296 D7 -0.90724 0.00098 -0.00002 0.00016 0.00014 -0.90710 D8 1.18232 0.00098 -0.00003 0.00017 0.00014 1.18246 D9 -3.06110 0.00000 0.00020 0.00006 0.00026 -3.06084 D10 1.11527 0.00000 0.00021 0.00005 0.00026 1.11553 D11 -0.96170 0.00000 0.00020 0.00005 0.00026 -0.96145 D12 3.13371 -0.00000 0.00002 0.00000 0.00002 3.13373 D13 0.99937 -0.00000 0.00002 0.00000 0.00002 0.99939 D14 -1.01731 -0.00000 0.00002 0.00000 0.00002 -1.01729 D15 -1.04166 0.00000 0.00002 0.00001 0.00003 -1.04164 D16 3.10718 0.00000 0.00001 0.00001 0.00002 3.10721 D17 1.09050 0.00000 0.00001 0.00001 0.00002 1.09052 D18 1.04672 0.00000 0.00001 0.00001 0.00002 1.04674 D19 -1.08762 0.00000 0.00001 0.00001 0.00002 -1.08760 D20 -3.10431 0.00000 0.00001 0.00001 0.00002 -3.10428 D21 3.14095 -0.00000 0.00000 -0.00001 -0.00000 3.14094 D22 -1.01131 0.00000 0.00000 -0.00000 -0.00000 -1.01132 D23 1.01112 -0.00000 0.00000 -0.00000 -0.00000 1.01112 D24 -1.04609 -0.00000 0.00000 -0.00001 -0.00001 -1.04610 D25 1.08483 0.00000 0.00000 -0.00000 -0.00000 1.08483 D26 3.10727 -0.00000 0.00000 -0.00001 -0.00000 3.10726 D27 1.04490 -0.00000 0.00000 -0.00001 -0.00001 1.04489 D28 -3.10736 0.00000 0.00000 -0.00000 -0.00000 -3.10737 D29 -1.08493 -0.00000 0.00000 -0.00001 -0.00000 -1.08493 D30 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D31 -1.02295 -0.00000 0.00000 -0.00001 -0.00000 -1.02295 D32 1.02485 0.00000 0.00000 -0.00001 -0.00000 1.02485 D33 1.01217 -0.00000 0.00000 -0.00001 -0.00001 1.01216 D34 3.13055 0.00000 0.00000 -0.00001 -0.00000 3.13055 D35 -1.10483 0.00000 0.00000 -0.00001 -0.00000 -1.10483 D36 -1.01252 -0.00000 0.00000 -0.00001 -0.00001 -1.01253 D37 1.10586 -0.00000 0.00000 -0.00001 -0.00001 1.10585 D38 -3.12952 -0.00000 0.00000 -0.00001 -0.00001 -3.12953 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.942903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2063 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.438 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5224 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0903 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.2298 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.557 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.2093 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.7091 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5616 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5694 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.515 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.479 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6343 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0885 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2532 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1573 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1419 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7621 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7661 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5875 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7044 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3943 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3774 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5204 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4807 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1514 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5697 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5839 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5732 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1963 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1037 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6171 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.3811 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1544 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1952 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.7224 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.8628 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4963 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 151.2 -DE/DX = 0.0049 ! ! D2 D(8,2,3,4) -29.4879 -DE/DX = 0.0031 ! ! D3 D(1,2,8,9) 6.6424 -DE/DX = -0.001 ! ! D4 D(1,2,8,10) 127.2984 -DE/DX = -0.001 ! ! D5 D(1,2,8,11) -112.9784 -DE/DX = -0.001 ! ! D6 D(3,2,8,9) -172.6372 -DE/DX = 0.001 ! ! D7 D(3,2,8,10) -51.9812 -DE/DX = 0.001 ! ! D8 D(3,2,8,11) 67.742 -DE/DX = 0.001 ! ! D9 D(2,3,4,7) -175.3879 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 63.9003 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -55.1016 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5485 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2598 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2877 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.6828 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0285 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.481 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.9726 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3161 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8636 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9632 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9439 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.933 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9366 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1564 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0333 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8682 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0388 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1619 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9852 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6107 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7197 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9929 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3674 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3022 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0133 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3611 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470433 RMS(Int)= 0.00408021 Iteration 2 RMS(Cart)= 0.00015126 RMS(Int)= 0.00407820 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00407820 Iteration 1 RMS(Cart)= 0.00563767 RMS(Int)= 0.00156315 Iteration 2 RMS(Cart)= 0.00216113 RMS(Int)= 0.00173805 Iteration 3 RMS(Cart)= 0.00082820 RMS(Int)= 0.00188369 Iteration 4 RMS(Cart)= 0.00031737 RMS(Int)= 0.00194817 Iteration 5 RMS(Cart)= 0.00012161 RMS(Int)= 0.00197400 Iteration 6 RMS(Cart)= 0.00004660 RMS(Int)= 0.00198405 Iteration 7 RMS(Cart)= 0.00001786 RMS(Int)= 0.00198792 Iteration 8 RMS(Cart)= 0.00000684 RMS(Int)= 0.00198941 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00198998 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00199020 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00199028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.673894 -1.902730 1.735676 2 6 0 0.003880 -0.904757 1.730575 3 8 0 1.302096 -0.978484 2.142718 4 6 0 2.275649 -0.028403 1.676442 5 6 0 6.129671 0.057721 2.332524 6 6 0 4.763936 0.482886 1.783512 7 6 0 3.631102 -0.453439 2.223892 8 6 0 -0.520595 0.462082 1.331450 9 1 0 -1.595828 0.383634 1.168671 10 1 0 -0.317784 1.206107 2.109645 11 1 0 -0.047079 0.813949 0.407711 12 1 0 2.022571 0.983770 2.020148 13 1 0 2.286230 -0.022914 0.578189 14 1 0 3.836455 -1.478803 1.891753 15 1 0 3.571578 -0.484359 3.319520 16 1 0 4.541612 1.508206 2.111847 17 1 0 4.806397 0.515824 0.685559 18 1 0 6.920194 0.741164 2.003518 19 1 0 6.130109 0.048824 3.429083 20 1 0 6.396084 -0.950277 1.992898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206380 0.000000 3 O 2.219110 1.364060 0.000000 4 C 3.495199 2.435541 1.438010 0.000000 5 C 7.105498 6.230090 4.941178 3.910416 0.000000 6 C 5.938304 4.958477 3.774781 2.542529 1.532126 7 C 4.568565 3.688331 2.388835 1.522370 2.552633 8 C 2.404005 1.517441 2.460810 2.859821 6.737336 9 H 2.529608 2.129497 3.346953 3.926314 7.819470 10 H 3.151434 2.168619 2.719842 2.904750 6.552720 11 H 3.088160 2.169451 2.836078 2.777463 6.513757 12 H 3.960269 2.779478 2.093931 1.098488 4.221779 13 H 3.692671 2.704582 2.080718 1.098318 4.225663 14 H 4.532916 3.878677 2.595435 2.141526 2.795358 15 H 4.748092 3.928098 2.603762 2.141736 2.794969 16 H 6.243196 5.153520 4.083999 2.772243 2.162067 17 H 6.081590 5.116080 4.078774 2.771772 2.161807 18 H 8.045625 7.114699 5.877039 4.719217 1.095566 19 H 7.278093 6.428446 5.100962 4.234923 1.096595 20 H 7.138481 6.397746 5.096269 4.234145 1.096532 6 7 8 9 10 6 C 0.000000 7 C 1.534260 0.000000 8 C 5.303872 4.344102 0.000000 9 H 6.390187 5.397683 1.090311 0.000000 10 H 5.143276 4.284956 1.095578 1.787538 0.000000 11 H 5.014808 4.293460 1.096048 1.778442 1.767385 12 H 2.796778 2.166669 2.685918 3.765367 2.352595 13 H 2.801368 2.168495 2.946335 3.947699 3.261401 14 H 2.172593 1.097204 4.802589 5.788024 4.951153 15 H 2.171774 1.097680 4.646940 5.664067 4.410058 16 H 1.099323 2.165556 5.227746 6.310501 4.868778 17 H 1.099268 2.165008 5.366274 6.421787 5.362997 18 H 2.182786 3.506246 7.476289 8.564311 7.253672 19 H 2.182370 2.819537 6.985893 8.056777 6.682480 20 H 2.182133 2.818746 7.090325 8.144282 7.052633 11 12 13 14 15 11 H 0.000000 12 H 2.629114 0.000000 13 H 2.484699 1.778250 0.000000 14 H 4.747729 3.061197 2.499652 0.000000 15 H 4.822750 2.498639 3.062670 1.760000 0.000000 16 H 4.943901 2.574687 3.127808 3.076997 2.523837 17 H 4.870554 3.122465 2.579342 2.524724 3.076182 18 H 7.148061 4.903656 4.908054 3.801340 3.800920 19 H 6.918942 4.441969 4.786245 3.155610 2.615792 20 H 6.865832 4.782143 4.444356 2.615582 3.155129 16 17 18 19 20 16 H 0.000000 17 H 1.757621 0.000000 18 H 2.501547 2.501186 0.000000 19 H 2.527494 3.081758 1.770820 0.000000 20 H 3.081777 2.526993 1.770812 1.769626 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5849441 0.7086173 0.6565757 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0137000072 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.005593 -0.029108 0.007336 Rot= 0.999987 0.004952 -0.000373 0.000666 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321263107 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000279839 0.000382092 0.002362865 2 6 0.000150288 0.000835771 -0.000286038 3 8 0.000322970 -0.002786658 -0.003238146 4 6 -0.000456269 0.001650130 0.002186443 5 6 0.000002586 0.000000431 0.000006672 6 6 0.000003005 -0.000003778 0.000005521 7 6 -0.000004502 -0.000002745 0.000020026 8 6 0.000237051 -0.000074089 -0.001054455 9 1 0.000056626 -0.000072730 -0.000013303 10 1 -0.000107369 -0.000129619 -0.000021893 11 1 -0.000045544 0.000219490 0.000002169 12 1 -0.000017721 -0.000107580 -0.000008884 13 1 0.000119685 0.000101019 0.000052168 14 1 0.000016878 -0.000000025 0.000005804 15 1 0.000008054 -0.000009189 -0.000013507 16 1 0.000000270 -0.000006800 -0.000001702 17 1 -0.000001403 0.000001524 0.000003183 18 1 -0.000002371 -0.000002703 0.000001526 19 1 -0.000000646 -0.000000333 -0.000009976 20 1 -0.000001750 0.000005791 0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238146 RMS 0.000752543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003653996 RMS 0.000535417 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00154 0.00227 0.00243 0.00267 0.00344 Eigenvalues --- 0.03459 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05995 0.06372 Eigenvalues --- 0.06581 0.07976 0.08296 0.10733 0.11169 Eigenvalues --- 0.12833 0.13648 0.13928 0.14554 0.14992 Eigenvalues --- 0.15232 0.16062 0.16598 0.17735 0.18331 Eigenvalues --- 0.20709 0.21258 0.24182 0.26521 0.29100 Eigenvalues --- 0.29525 0.31536 0.32891 0.33677 0.34241 Eigenvalues --- 0.34563 0.34696 0.34794 0.34801 0.34854 Eigenvalues --- 0.34928 0.35026 0.35048 0.35154 0.35570 Eigenvalues --- 0.36955 0.43726 0.900291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.39066535D-05 EMin= 1.53897890D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00852516 RMS(Int)= 0.00008458 Iteration 2 RMS(Cart)= 0.00013755 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001507 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27973 -0.00015 0.00000 0.00018 0.00018 2.27991 R2 2.57770 -0.00025 0.00000 -0.00125 -0.00125 2.57645 R3 2.86755 0.00019 0.00000 0.00003 0.00003 2.86758 R4 2.71745 0.00012 0.00000 -0.00031 -0.00031 2.71714 R5 2.87686 0.00003 0.00000 0.00011 0.00011 2.87697 R6 2.07584 -0.00010 0.00000 -0.00026 -0.00026 2.07558 R7 2.07552 -0.00005 0.00000 -0.00008 -0.00008 2.07544 R8 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R9 2.07032 -0.00000 0.00000 -0.00001 -0.00001 2.07031 R10 2.07226 -0.00001 0.00000 -0.00003 -0.00003 2.07223 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R12 2.89933 -0.00001 0.00000 -0.00002 -0.00002 2.89931 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07731 R15 2.07342 0.00000 0.00000 0.00002 0.00002 2.07344 R16 2.07431 -0.00001 0.00000 -0.00007 -0.00007 2.07424 R17 2.06039 -0.00005 0.00000 -0.00016 -0.00016 2.06023 R18 2.07034 -0.00012 0.00000 0.00010 0.00010 2.07044 R19 2.07123 0.00005 0.00000 -0.00027 -0.00027 2.07096 A1 2.08141 -0.00081 0.00000 -0.00263 -0.00271 2.07870 A2 2.15564 0.00007 0.00000 0.00035 0.00027 2.15591 A3 2.04553 0.00072 0.00000 0.00304 0.00296 2.04849 A4 2.10674 0.00084 0.00000 0.00477 0.00477 2.11151 A5 1.87729 -0.00006 0.00000 -0.00033 -0.00033 1.87697 A6 1.92981 -0.00005 0.00000 -0.00043 -0.00043 1.92938 A7 1.91140 0.00016 0.00000 0.00099 0.00099 1.91239 A8 1.92823 0.00003 0.00000 0.00008 0.00008 1.92831 A9 1.93093 -0.00007 0.00000 -0.00020 -0.00020 1.93073 A10 1.88650 -0.00001 0.00000 -0.00011 -0.00011 1.88639 A11 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A12 1.94006 -0.00000 0.00000 -0.00001 -0.00001 1.94005 A13 1.93980 -0.00000 0.00000 -0.00001 -0.00001 1.93979 A14 1.88081 0.00000 0.00000 0.00001 0.00001 1.88082 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88088 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87776 A17 1.96705 0.00000 0.00000 0.00001 0.00001 1.96706 A18 1.90929 -0.00000 0.00000 -0.00001 -0.00001 1.90928 A19 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A20 1.91149 -0.00000 0.00000 -0.00002 -0.00002 1.91147 A21 1.91080 -0.00000 0.00000 0.00004 0.00004 1.91084 A22 1.85269 0.00000 0.00000 -0.00001 -0.00001 1.85268 A23 1.96470 -0.00001 0.00000 -0.00004 -0.00004 1.96466 A24 1.89515 0.00001 0.00000 0.00010 0.00010 1.89525 A25 1.89496 0.00001 0.00000 0.00006 0.00006 1.89502 A26 1.92329 -0.00001 0.00000 -0.00010 -0.00010 1.92319 A27 1.92168 -0.00000 0.00000 0.00005 0.00005 1.92173 A28 1.86082 -0.00001 0.00000 -0.00008 -0.00008 1.86074 A29 1.89158 -0.00016 0.00000 -0.00114 -0.00114 1.89044 A30 1.94003 -0.00009 0.00000 -0.00025 -0.00026 1.93978 A31 1.94070 0.00037 0.00000 0.00186 0.00186 1.94256 A32 1.91502 0.00002 0.00000 -0.00141 -0.00141 1.91361 A33 1.90003 -0.00006 0.00000 0.00135 0.00135 1.90138 A34 1.87617 -0.00007 0.00000 -0.00040 -0.00040 1.87576 D1 2.70177 0.00365 0.00000 0.00000 0.00000 2.70177 D2 -0.47562 0.00315 0.00000 0.02296 0.02293 -0.45269 D3 0.10362 -0.00028 0.00000 -0.01144 -0.01143 0.09219 D4 2.20947 -0.00042 0.00000 -0.01407 -0.01406 2.19541 D5 -1.98415 -0.00033 0.00000 -0.01350 -0.01350 -1.99765 D6 -3.00052 0.00026 0.00000 -0.03540 -0.03541 -3.03592 D7 -0.89467 0.00013 0.00000 -0.03803 -0.03803 -0.93270 D8 1.19490 0.00022 0.00000 -0.03746 -0.03747 1.15743 D9 -3.06084 -0.00001 0.00000 -0.01077 -0.01077 -3.07160 D10 1.11553 0.00001 0.00000 -0.01041 -0.01041 1.10512 D11 -0.96145 -0.00004 0.00000 -0.01063 -0.01063 -0.97208 D12 3.13373 0.00007 0.00000 0.00036 0.00036 3.13409 D13 0.99939 0.00007 0.00000 0.00044 0.00044 0.99983 D14 -1.01729 0.00007 0.00000 0.00044 0.00044 -1.01685 D15 -1.04164 -0.00001 0.00000 -0.00032 -0.00032 -1.04195 D16 3.10721 -0.00001 0.00000 -0.00024 -0.00024 3.10697 D17 1.09052 -0.00002 0.00000 -0.00024 -0.00024 1.09029 D18 1.04674 -0.00005 0.00000 -0.00053 -0.00053 1.04622 D19 -1.08760 -0.00004 0.00000 -0.00044 -0.00044 -1.08804 D20 -3.10428 -0.00005 0.00000 -0.00044 -0.00044 -3.10473 D21 3.14094 0.00000 0.00000 0.00009 0.00009 3.14104 D22 -1.01132 -0.00000 0.00000 0.00006 0.00006 -1.01126 D23 1.01112 -0.00000 0.00000 0.00003 0.00003 1.01115 D24 -1.04610 0.00000 0.00000 0.00009 0.00009 -1.04600 D25 1.08483 0.00000 0.00000 0.00006 0.00006 1.08488 D26 3.10726 -0.00000 0.00000 0.00003 0.00003 3.10730 D27 1.04489 0.00000 0.00000 0.00009 0.00009 1.04498 D28 -3.10737 -0.00000 0.00000 0.00005 0.00005 -3.10731 D29 -1.08493 -0.00000 0.00000 0.00003 0.00003 -1.08490 D30 -3.14134 -0.00000 0.00000 0.00007 0.00007 -3.14127 D31 -1.02296 0.00001 0.00000 0.00010 0.00010 -1.02285 D32 1.02485 -0.00001 0.00000 -0.00002 -0.00002 1.02483 D33 1.01216 -0.00000 0.00000 0.00010 0.00010 1.01226 D34 3.13055 0.00001 0.00000 0.00013 0.00013 3.13068 D35 -1.10483 -0.00000 0.00000 0.00001 0.00001 -1.10482 D36 -1.01253 -0.00000 0.00000 0.00011 0.00011 -1.01243 D37 1.10585 0.00001 0.00000 0.00014 0.00014 1.10599 D38 -3.12953 -0.00000 0.00000 0.00002 0.00002 -3.12951 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.045264 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-3.706743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.673833 -1.901108 1.748121 2 6 0 0.001284 -0.901223 1.742883 3 8 0 1.303067 -0.978011 2.140773 4 6 0 2.276428 -0.027357 1.675771 5 6 0 6.130595 0.056476 2.331441 6 6 0 4.764852 0.483108 1.783590 7 6 0 3.631891 -0.453876 2.222199 8 6 0 -0.522783 0.461709 1.330032 9 1 0 -1.594013 0.375661 1.146584 10 1 0 -0.341737 1.207999 2.111493 11 1 0 -0.032768 0.816570 0.416265 12 1 0 2.023451 0.983908 2.021771 13 1 0 2.287246 -0.019148 0.577581 14 1 0 3.837089 -1.478580 1.887900 15 1 0 3.572535 -0.487145 3.317730 16 1 0 4.542821 1.507760 2.114167 17 1 0 4.807126 0.518414 0.685705 18 1 0 6.921188 0.740483 2.003803 19 1 0 6.131198 0.045176 3.427961 20 1 0 6.396746 -0.950818 1.989561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206474 0.000000 3 O 2.216848 1.363397 0.000000 4 C 3.495743 2.438119 1.437847 0.000000 5 C 7.104409 6.231536 4.940804 3.910439 0.000000 6 C 5.938437 4.960807 3.774441 2.542529 1.532125 7 C 4.567109 3.689331 2.388466 1.522426 2.552629 8 C 2.404271 1.517458 2.462483 2.862570 6.740510 9 H 2.528291 2.128610 3.348718 3.927184 7.821466 10 H 3.147836 2.168492 2.735850 2.927584 6.577648 11 H 3.093635 2.170688 2.824695 2.762418 6.498668 12 H 3.958982 2.778607 2.093380 1.098348 4.221925 13 H 3.698638 2.713228 2.081249 1.098274 4.225290 14 H 4.532823 3.881722 2.595339 2.141661 2.795227 15 H 4.742847 3.924975 2.603202 2.141804 2.794989 16 H 6.242423 5.154281 4.083598 2.772240 2.162050 17 H 6.084712 5.121436 4.078596 2.771737 2.161806 18 H 8.045354 7.116765 5.876672 4.719214 1.095559 19 H 7.274498 6.427363 5.100452 4.234936 1.096578 20 H 7.138237 6.400409 5.095996 4.234178 1.096521 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.307096 4.346904 0.000000 9 H 6.391596 5.399551 1.090225 0.000000 10 H 5.168195 4.308573 1.095631 1.786626 0.000000 11 H 4.999794 4.278452 1.095906 1.779116 1.767053 12 H 2.796929 2.166673 2.689704 3.771202 2.377474 13 H 2.800938 2.168369 2.948503 3.942564 3.281818 14 H 2.172520 1.097215 4.804625 5.786591 4.972955 15 H 2.171772 1.097641 4.650042 5.670231 4.432836 16 H 1.099314 2.165521 5.231581 6.314951 4.893748 17 H 1.099266 2.165027 5.369013 6.419297 5.386946 18 H 2.182778 3.506233 7.479599 8.566013 7.278753 19 H 2.182347 2.819477 6.989297 8.061810 6.707021 20 H 2.182119 2.818776 7.092961 8.143856 7.076900 11 12 13 14 15 11 H 0.000000 12 H 2.614133 0.000000 13 H 2.471217 1.778031 0.000000 14 H 4.733837 3.061217 2.499778 0.000000 15 H 4.807949 2.498632 3.062581 1.759927 0.000000 16 H 4.929161 2.574914 3.127325 3.076927 2.523820 17 H 4.856549 3.122595 2.578848 2.524724 3.076185 18 H 7.133272 4.903815 4.907603 3.801229 3.800915 19 H 6.903610 4.442090 4.785892 3.155401 2.615774 20 H 6.851100 4.782249 4.444062 2.615475 3.155186 16 17 18 19 20 16 H 0.000000 17 H 1.757602 0.000000 18 H 2.501504 2.501191 0.000000 19 H 2.527478 3.081735 1.770808 0.000000 20 H 3.081748 2.526969 1.770802 1.769609 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5842967 0.7084599 0.6562814 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9894908636 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002157 -0.005276 0.004722 Rot= 0.999999 0.001109 -0.000345 0.000203 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.321299968 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001012925 0.000709406 0.003339889 2 6 0.001093399 -0.000037031 -0.003480817 3 8 0.000547913 -0.002487139 -0.002224508 4 6 -0.000631381 0.001799377 0.002365039 5 6 -0.000003429 0.000001252 -0.000001653 6 6 0.000004937 0.000000065 0.000000450 7 6 0.000000074 0.000002616 0.000004771 8 6 0.000017447 -0.000000657 -0.000001939 9 1 -0.000002927 0.000001019 -0.000000601 10 1 -0.000001001 0.000000131 0.000003771 11 1 -0.000002457 0.000002081 -0.000004105 12 1 -0.000016523 0.000009588 -0.000001578 13 1 0.000006532 0.000001328 0.000001243 14 1 -0.000001310 0.000000176 -0.000000934 15 1 0.000000713 -0.000000682 -0.000000338 16 1 -0.000000463 -0.000000276 0.000000210 17 1 -0.000000376 0.000000222 0.000000142 18 1 0.000000665 -0.000000337 0.000000391 19 1 0.000000423 -0.000000546 0.000000451 20 1 0.000000691 -0.000000593 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480817 RMS 0.000881876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004377569 RMS 0.000584635 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-05 DEPred=-3.71D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 1.1852D+00 2.2310D-01 Trust test= 9.94D-01 RLast= 7.44D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00227 0.00243 0.00266 0.00341 Eigenvalues --- 0.03444 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05993 0.06369 Eigenvalues --- 0.06578 0.07976 0.08296 0.10731 0.11167 Eigenvalues --- 0.12832 0.13653 0.13926 0.14554 0.14987 Eigenvalues --- 0.15223 0.16062 0.16598 0.17740 0.18433 Eigenvalues --- 0.20702 0.21246 0.24194 0.26608 0.29103 Eigenvalues --- 0.29527 0.31535 0.32918 0.33688 0.34251 Eigenvalues --- 0.34574 0.34696 0.34795 0.34802 0.34854 Eigenvalues --- 0.34938 0.35030 0.35048 0.35165 0.35571 Eigenvalues --- 0.36954 0.43779 0.900261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73242139D-07 EMin= 1.55096840D-03 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00203922 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27991 -0.00001 -0.00000 -0.00001 -0.00001 2.27989 R2 2.57645 -0.00001 0.00000 -0.00001 -0.00001 2.57644 R3 2.86758 -0.00000 -0.00000 0.00006 0.00006 2.86763 R4 2.71714 0.00000 0.00000 0.00003 0.00003 2.71716 R5 2.87697 0.00000 -0.00000 -0.00000 -0.00000 2.87697 R6 2.07558 0.00001 0.00000 -0.00000 -0.00000 2.07557 R7 2.07544 -0.00000 0.00000 0.00001 0.00001 2.07545 R8 2.89530 -0.00000 0.00000 -0.00001 -0.00001 2.89528 R9 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R10 2.07223 0.00000 0.00000 0.00000 0.00000 2.07224 R11 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R12 2.89931 0.00000 0.00000 0.00001 0.00001 2.89932 R13 2.07740 -0.00000 0.00000 0.00000 0.00000 2.07740 R14 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 R15 2.07344 -0.00000 -0.00000 0.00000 0.00000 2.07344 R16 2.07424 -0.00000 0.00000 0.00000 0.00000 2.07424 R17 2.06023 0.00000 0.00000 0.00001 0.00001 2.06024 R18 2.07044 0.00000 -0.00000 0.00001 0.00001 2.07045 R19 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A1 2.07870 0.00008 0.00000 0.00020 0.00020 2.07890 A2 2.15591 -0.00005 -0.00000 -0.00019 -0.00019 2.15573 A3 2.04849 -0.00005 -0.00000 -0.00002 -0.00002 2.04848 A4 2.11151 -0.00008 -0.00000 -0.00023 -0.00024 2.11127 A5 1.87697 0.00001 0.00000 0.00004 0.00004 1.87701 A6 1.92938 -0.00001 0.00000 0.00001 0.00001 1.92939 A7 1.91239 0.00000 -0.00000 -0.00009 -0.00009 1.91230 A8 1.92831 0.00001 -0.00000 0.00003 0.00003 1.92834 A9 1.93073 -0.00000 0.00000 0.00001 0.00001 1.93075 A10 1.88639 -0.00000 0.00000 -0.00000 -0.00000 1.88639 A11 1.94172 0.00000 0.00000 0.00001 0.00001 1.94173 A12 1.94005 0.00000 0.00000 0.00001 0.00001 1.94005 A13 1.93979 0.00000 0.00000 0.00001 0.00001 1.93980 A14 1.88082 -0.00000 -0.00000 -0.00001 -0.00001 1.88081 A15 1.88088 -0.00000 -0.00000 -0.00001 -0.00001 1.88087 A16 1.87776 -0.00000 -0.00000 -0.00001 -0.00001 1.87776 A17 1.96706 0.00000 -0.00000 0.00001 0.00001 1.96707 A18 1.90928 0.00000 0.00000 0.00000 0.00000 1.90928 A19 1.90900 0.00000 -0.00000 0.00001 0.00001 1.90901 A20 1.91147 -0.00000 0.00000 -0.00000 -0.00000 1.91147 A21 1.91084 -0.00000 -0.00000 -0.00001 -0.00001 1.91083 A22 1.85268 0.00000 0.00000 -0.00000 -0.00000 1.85268 A23 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A24 1.89525 -0.00000 -0.00000 -0.00001 -0.00001 1.89524 A25 1.89502 0.00000 -0.00000 0.00002 0.00002 1.89504 A26 1.92319 0.00000 0.00000 -0.00002 -0.00002 1.92317 A27 1.92173 -0.00000 -0.00000 0.00001 0.00001 1.92173 A28 1.86074 0.00000 0.00000 0.00000 0.00000 1.86074 A29 1.89044 0.00000 0.00000 -0.00009 -0.00009 1.89036 A30 1.93978 -0.00000 0.00000 0.00004 0.00004 1.93982 A31 1.94256 0.00000 -0.00000 0.00009 0.00009 1.94265 A32 1.91361 -0.00000 0.00000 -0.00006 -0.00006 1.91356 A33 1.90138 -0.00000 -0.00000 -0.00003 -0.00003 1.90135 A34 1.87576 0.00000 0.00000 0.00004 0.00004 1.87581 D1 2.70177 0.00438 -0.00000 0.00000 -0.00000 2.70177 D2 -0.45269 0.00273 -0.00001 0.00012 0.00011 -0.45257 D3 0.09219 -0.00086 0.00000 -0.00018 -0.00018 0.09201 D4 2.19541 -0.00087 0.00001 -0.00029 -0.00028 2.19512 D5 -1.99765 -0.00086 0.00001 -0.00014 -0.00014 -1.99779 D6 -3.03592 0.00087 0.00001 -0.00031 -0.00030 -3.03623 D7 -0.93270 0.00086 0.00001 -0.00042 -0.00040 -0.93311 D8 1.15743 0.00087 0.00001 -0.00027 -0.00026 1.15717 D9 -3.07160 -0.00001 0.00000 -0.00336 -0.00336 -3.07496 D10 1.10512 -0.00002 0.00000 -0.00343 -0.00342 1.10170 D11 -0.97208 -0.00001 0.00000 -0.00337 -0.00337 -0.97545 D12 3.13409 0.00000 -0.00000 -0.00034 -0.00034 3.13376 D13 0.99983 0.00000 -0.00000 -0.00030 -0.00030 0.99953 D14 -1.01685 0.00000 -0.00000 -0.00031 -0.00031 -1.01716 D15 -1.04195 -0.00000 0.00000 -0.00028 -0.00028 -1.04224 D16 3.10697 -0.00000 0.00000 -0.00025 -0.00025 3.10672 D17 1.09029 -0.00000 0.00000 -0.00026 -0.00026 1.09003 D18 1.04622 -0.00000 0.00000 -0.00026 -0.00026 1.04596 D19 -1.08804 -0.00000 0.00000 -0.00023 -0.00023 -1.08827 D20 -3.10473 -0.00000 0.00000 -0.00024 -0.00024 -3.10496 D21 3.14104 0.00000 -0.00000 -0.00002 -0.00002 3.14102 D22 -1.01126 -0.00000 -0.00000 -0.00002 -0.00002 -1.01128 D23 1.01115 0.00000 -0.00000 -0.00001 -0.00001 1.01114 D24 -1.04600 -0.00000 -0.00000 -0.00002 -0.00002 -1.04602 D25 1.08488 -0.00000 -0.00000 -0.00002 -0.00002 1.08487 D26 3.10730 0.00000 -0.00000 -0.00001 -0.00001 3.10728 D27 1.04498 -0.00000 -0.00000 -0.00002 -0.00002 1.04497 D28 -3.10731 -0.00000 -0.00000 -0.00002 -0.00002 -3.10733 D29 -1.08490 -0.00000 -0.00000 -0.00001 -0.00001 -1.08491 D30 -3.14127 0.00000 -0.00000 -0.00001 -0.00001 -3.14128 D31 -1.02285 -0.00000 -0.00000 -0.00004 -0.00004 -1.02289 D32 1.02483 -0.00000 0.00000 -0.00004 -0.00004 1.02479 D33 1.01226 0.00000 -0.00000 -0.00001 -0.00001 1.01225 D34 3.13068 -0.00000 -0.00000 -0.00004 -0.00004 3.13064 D35 -1.10482 -0.00000 -0.00000 -0.00004 -0.00004 -1.10486 D36 -1.01243 0.00000 -0.00000 0.00000 0.00000 -1.01242 D37 1.10599 -0.00000 -0.00000 -0.00003 -0.00003 1.10596 D38 -3.12951 -0.00000 -0.00000 -0.00003 -0.00003 -3.12954 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005915 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-8.009949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.674862 -1.900629 1.746619 2 6 0 0.001173 -0.901368 1.742249 3 8 0 1.303350 -0.979731 2.138527 4 6 0 2.276647 -0.028901 1.673707 5 6 0 6.130239 0.057372 2.332436 6 6 0 4.764758 0.482796 1.783013 7 6 0 3.631852 -0.454229 2.221697 8 6 0 -0.522310 0.462600 1.331978 9 1 0 -1.593762 0.377496 1.149359 10 1 0 -0.340166 1.207556 2.114464 11 1 0 -0.032928 0.818605 0.418317 12 1 0 2.022777 0.982502 2.018641 13 1 0 2.288426 -0.021596 0.575516 14 1 0 3.837783 -1.479186 1.888623 15 1 0 3.571631 -0.486389 3.317213 16 1 0 4.541991 1.507701 2.112308 17 1 0 4.807902 0.516942 0.685126 18 1 0 6.920798 0.741372 2.004701 19 1 0 6.129961 0.047262 3.428969 20 1 0 6.397125 -0.950174 1.991870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206468 0.000000 3 O 2.216973 1.363393 0.000000 4 C 3.495724 2.437966 1.437860 0.000000 5 C 7.105375 6.231609 4.940854 3.910440 0.000000 6 C 5.938982 4.960777 3.774483 2.542534 1.532119 7 C 4.567883 3.689394 2.388512 1.522425 2.552633 8 C 2.404174 1.517487 2.462493 2.862256 6.739549 9 H 2.528032 2.128574 3.348697 3.926851 7.820635 10 H 3.147721 2.168552 2.736045 2.927593 6.575452 11 H 3.093655 2.170776 2.824672 2.761957 6.498304 12 H 3.957739 2.777092 2.093396 1.098346 4.222034 13 H 3.699098 2.714183 2.081201 1.098279 4.225226 14 H 4.534507 3.882638 2.595238 2.141650 2.795234 15 H 4.743369 3.924396 2.603418 2.141820 2.794984 16 H 6.242275 5.153599 4.083724 2.772238 2.162046 17 H 6.085402 5.121889 4.078515 2.771730 2.161807 18 H 8.046169 7.116789 5.876719 4.719218 1.095560 19 H 7.275314 6.427049 5.100601 4.234947 1.096580 20 H 7.139784 6.401007 5.095972 4.234184 1.096523 6 7 8 9 10 6 C 0.000000 7 C 1.534254 0.000000 8 C 5.306310 4.346175 0.000000 9 H 6.390883 5.398954 1.090230 0.000000 10 H 5.166758 4.306965 1.095636 1.786597 0.000000 11 H 4.999296 4.278189 1.095907 1.779101 1.767086 12 H 2.797085 2.166691 2.686870 3.768426 2.375570 13 H 2.800836 2.168381 2.950748 3.944610 3.284611 14 H 2.172512 1.097216 4.805289 5.787526 4.972408 15 H 2.171783 1.097642 4.647804 5.668083 4.429244 16 H 1.099314 2.165523 5.229559 6.312851 4.891375 17 H 1.099265 2.165021 5.369593 6.419989 5.387258 18 H 2.182777 3.506240 7.478645 8.565147 7.276742 19 H 2.182347 2.819494 6.987316 8.059874 6.703487 20 H 2.182119 2.818779 7.092952 8.144127 7.075444 11 12 13 14 15 11 H 0.000000 12 H 2.610330 0.000000 13 H 2.473728 1.778030 0.000000 14 H 4.735404 3.061219 2.499866 0.000000 15 H 4.806189 2.498575 3.062605 1.759930 0.000000 16 H 4.926900 2.575082 3.127145 3.076920 2.523844 17 H 4.857553 3.122807 2.578720 2.524691 3.076186 18 H 7.132804 4.903973 4.907501 3.801228 3.800922 19 H 6.902188 4.442145 4.785846 3.155437 2.615784 20 H 6.852024 4.782350 4.444066 2.615481 3.155162 16 17 18 19 20 16 H 0.000000 17 H 1.757600 0.000000 18 H 2.501512 2.501195 0.000000 19 H 2.527475 3.081738 1.770805 0.000000 20 H 3.081749 2.526982 1.770799 1.769606 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5859325 0.7084341 0.6562865 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9915176189 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000138 0.001589 -0.000544 Rot= 1.000000 -0.000288 0.000003 -0.000012 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321300048 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000981250 0.000678858 0.003361280 2 6 0.001071577 0.000004963 -0.003517438 3 8 0.000527926 -0.002482081 -0.002230745 4 6 -0.000618562 0.001799822 0.002386483 5 6 0.000000495 -0.000000401 0.000000138 6 6 -0.000000717 0.000000036 0.000000153 7 6 0.000000558 -0.000000717 -0.000000546 8 6 0.000000826 0.000000462 0.000000459 9 1 -0.000000590 0.000000947 0.000001054 10 1 -0.000000606 -0.000000212 0.000000491 11 1 0.000000437 -0.000000466 -0.000000612 12 1 0.000000928 -0.000000047 -0.000000312 13 1 -0.000000777 -0.000000473 -0.000000679 14 1 -0.000000119 0.000000017 -0.000000188 15 1 -0.000000109 -0.000000318 -0.000000033 16 1 0.000000097 -0.000000010 0.000000331 17 1 0.000000229 0.000000183 0.000000165 18 1 -0.000000079 -0.000000080 0.000000175 19 1 -0.000000122 -0.000000383 -0.000000025 20 1 -0.000000142 -0.000000101 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517438 RMS 0.000884831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004380065 RMS 0.000584804 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.94D-08 DEPred=-8.01D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.97D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00154 0.00227 0.00243 0.00267 0.00345 Eigenvalues --- 0.03447 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05984 0.06372 Eigenvalues --- 0.06584 0.07976 0.08296 0.10733 0.11171 Eigenvalues --- 0.12839 0.13674 0.13926 0.14554 0.14996 Eigenvalues --- 0.15244 0.16062 0.16597 0.17741 0.18310 Eigenvalues --- 0.20707 0.21252 0.24196 0.26620 0.29101 Eigenvalues --- 0.29527 0.31534 0.32923 0.33702 0.34260 Eigenvalues --- 0.34581 0.34701 0.34795 0.34809 0.34858 Eigenvalues --- 0.34943 0.35035 0.35046 0.35194 0.35571 Eigenvalues --- 0.36950 0.43647 0.900241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.12443001D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95420 0.04580 Iteration 1 RMS(Cart)= 0.00009798 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27989 -0.00000 0.00000 -0.00000 0.00000 2.27989 R2 2.57644 -0.00000 0.00000 -0.00000 -0.00000 2.57644 R3 2.86763 -0.00000 -0.00000 0.00000 -0.00000 2.86763 R4 2.71716 -0.00000 -0.00000 0.00000 0.00000 2.71716 R5 2.87697 0.00000 0.00000 0.00000 0.00000 2.87697 R6 2.07557 -0.00000 0.00000 -0.00000 -0.00000 2.07557 R7 2.07545 0.00000 -0.00000 0.00000 0.00000 2.07545 R8 2.89528 0.00000 0.00000 0.00000 0.00000 2.89529 R9 2.07031 -0.00000 -0.00000 -0.00000 -0.00000 2.07031 R10 2.07224 -0.00000 -0.00000 -0.00000 -0.00000 2.07223 R11 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07731 -0.00000 0.00000 -0.00000 0.00000 2.07731 R15 2.07344 -0.00000 -0.00000 -0.00000 -0.00000 2.07344 R16 2.07424 0.00000 -0.00000 0.00000 0.00000 2.07424 R17 2.06024 0.00000 -0.00000 0.00000 0.00000 2.06024 R18 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 R19 2.07096 0.00000 -0.00000 0.00000 0.00000 2.07097 A1 2.07890 0.00001 -0.00001 0.00000 -0.00001 2.07890 A2 2.15573 -0.00003 0.00001 -0.00000 0.00001 2.15573 A3 2.04848 -0.00001 0.00000 -0.00000 0.00000 2.04848 A4 2.11127 -0.00000 0.00001 -0.00003 -0.00001 2.11126 A5 1.87701 -0.00000 -0.00000 0.00000 -0.00000 1.87701 A6 1.92939 0.00000 -0.00000 0.00001 0.00001 1.92939 A7 1.91230 -0.00000 0.00000 -0.00001 -0.00001 1.91229 A8 1.92834 -0.00000 -0.00000 0.00000 0.00000 1.92834 A9 1.93075 0.00000 -0.00000 -0.00000 -0.00000 1.93075 A10 1.88639 0.00000 0.00000 0.00000 0.00000 1.88639 A11 1.94173 -0.00000 -0.00000 -0.00000 -0.00000 1.94173 A12 1.94005 -0.00000 -0.00000 -0.00000 -0.00000 1.94005 A13 1.93980 -0.00000 -0.00000 -0.00000 -0.00000 1.93980 A14 1.88081 0.00000 0.00000 0.00000 0.00000 1.88081 A15 1.88087 0.00000 0.00000 0.00000 0.00000 1.88088 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A17 1.96707 -0.00000 -0.00000 0.00000 -0.00000 1.96707 A18 1.90928 -0.00000 -0.00000 -0.00000 -0.00000 1.90928 A19 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A20 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A21 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A22 1.85268 -0.00000 0.00000 -0.00000 0.00000 1.85268 A23 1.96466 -0.00000 -0.00000 -0.00000 -0.00000 1.96466 A24 1.89524 0.00000 0.00000 0.00000 0.00000 1.89524 A25 1.89504 0.00000 -0.00000 -0.00000 -0.00000 1.89504 A26 1.92317 0.00000 0.00000 0.00000 0.00000 1.92318 A27 1.92173 0.00000 -0.00000 -0.00000 -0.00000 1.92173 A28 1.86074 -0.00000 -0.00000 -0.00000 -0.00000 1.86074 A29 1.89036 0.00000 0.00000 -0.00000 0.00000 1.89036 A30 1.93982 -0.00000 -0.00000 0.00001 0.00001 1.93983 A31 1.94265 -0.00000 -0.00000 -0.00001 -0.00002 1.94263 A32 1.91356 -0.00000 0.00000 -0.00001 -0.00001 1.91355 A33 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A34 1.87581 0.00000 -0.00000 0.00001 0.00001 1.87582 D1 2.70177 0.00438 0.00000 0.00000 0.00000 2.70177 D2 -0.45257 0.00272 -0.00001 0.00001 -0.00000 -0.45258 D3 0.09201 -0.00087 0.00001 0.00019 0.00020 0.09221 D4 2.19512 -0.00087 0.00001 0.00019 0.00020 2.19533 D5 -1.99779 -0.00087 0.00001 0.00021 0.00022 -1.99757 D6 -3.03623 0.00087 0.00001 0.00019 0.00021 -3.03602 D7 -0.93311 0.00087 0.00002 0.00019 0.00021 -0.93290 D8 1.15717 0.00087 0.00001 0.00021 0.00022 1.15739 D9 -3.07496 0.00000 0.00015 -0.00002 0.00013 -3.07483 D10 1.10170 0.00000 0.00016 -0.00003 0.00012 1.10182 D11 -0.97545 0.00000 0.00015 -0.00003 0.00012 -0.97532 D12 3.13376 -0.00000 0.00002 -0.00000 0.00001 3.13377 D13 0.99953 -0.00000 0.00001 -0.00001 0.00001 0.99954 D14 -1.01716 -0.00000 0.00001 -0.00001 0.00001 -1.01715 D15 -1.04224 0.00000 0.00001 0.00001 0.00002 -1.04222 D16 3.10672 0.00000 0.00001 0.00001 0.00002 3.10674 D17 1.09003 0.00000 0.00001 0.00001 0.00002 1.09005 D18 1.04596 0.00000 0.00001 0.00001 0.00002 1.04598 D19 -1.08827 0.00000 0.00001 0.00001 0.00002 -1.08825 D20 -3.10496 0.00000 0.00001 0.00001 0.00002 -3.10495 D21 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D22 -1.01128 0.00000 0.00000 -0.00000 -0.00000 -1.01128 D23 1.01114 -0.00000 0.00000 -0.00000 -0.00000 1.01114 D24 -1.04602 -0.00000 0.00000 -0.00000 -0.00000 -1.04602 D25 1.08487 0.00000 0.00000 -0.00000 -0.00000 1.08487 D26 3.10728 -0.00000 0.00000 -0.00000 -0.00000 3.10728 D27 1.04497 -0.00000 0.00000 -0.00000 -0.00000 1.04497 D28 -3.10733 0.00000 0.00000 -0.00000 -0.00000 -3.10733 D29 -1.08491 -0.00000 0.00000 -0.00000 -0.00000 -1.08492 D30 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D31 -1.02289 0.00000 0.00000 -0.00000 -0.00000 -1.02289 D32 1.02479 0.00000 0.00000 -0.00000 -0.00000 1.02479 D33 1.01225 -0.00000 0.00000 -0.00000 -0.00000 1.01225 D34 3.13064 0.00000 0.00000 -0.00000 -0.00000 3.13064 D35 -1.10486 0.00000 0.00000 -0.00000 -0.00000 -1.10486 D36 -1.01242 -0.00000 -0.00000 -0.00001 -0.00001 -1.01243 D37 1.10596 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D38 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-3.701137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2065 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3634 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4379 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5224 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.1125 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.514 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.3691 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.967 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5447 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.5456 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.5667 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4855 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6236 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.082 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2528 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1568 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1421 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7626 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7661 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5876 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7046 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3939 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3781 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5189 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4826 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1506 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5668 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5893 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.578 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1897 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1072 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6128 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.3094 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1436 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.3055 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.6387 -DE/DX = 0.0 ! ! A33 A(9,8,11) 108.9396 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.476 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 154.8 -DE/DX = 0.0044 ! ! D2 D(8,2,3,4) -25.9306 -DE/DX = 0.0027 ! ! D3 D(1,2,8,9) 5.2715 -DE/DX = -0.0009 ! ! D4 D(1,2,8,10) 125.7713 -DE/DX = -0.0009 ! ! D5 D(1,2,8,11) -114.4647 -DE/DX = -0.0009 ! ! D6 D(3,2,8,9) -173.9629 -DE/DX = 0.0009 ! ! D7 D(3,2,8,10) -53.4631 -DE/DX = 0.0009 ! ! D8 D(3,2,8,11) 66.3009 -DE/DX = 0.0009 ! ! D9 D(2,3,4,7) -176.1822 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 63.1226 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -55.889 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5511 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2688 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2791 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7159 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0019 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4539 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.9288 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3534 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9014 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9671 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.942 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9339 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9325 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1583 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0343 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8723 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0369 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1609 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9819 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6071 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7163 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9978 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3726 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.304 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0077 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3671 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01469602 RMS(Int)= 0.00408082 Iteration 2 RMS(Cart)= 0.00015114 RMS(Int)= 0.00407880 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00407880 Iteration 1 RMS(Cart)= 0.00563600 RMS(Int)= 0.00156385 Iteration 2 RMS(Cart)= 0.00216110 RMS(Int)= 0.00173883 Iteration 3 RMS(Cart)= 0.00082842 RMS(Int)= 0.00188460 Iteration 4 RMS(Cart)= 0.00031754 RMS(Int)= 0.00194916 Iteration 5 RMS(Cart)= 0.00012171 RMS(Int)= 0.00197503 Iteration 6 RMS(Cart)= 0.00004665 RMS(Int)= 0.00198510 Iteration 7 RMS(Cart)= 0.00001788 RMS(Int)= 0.00198898 Iteration 8 RMS(Cart)= 0.00000685 RMS(Int)= 0.00199047 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00199104 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199126 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.692596 -1.889836 1.800285 2 6 0 -0.000105 -0.903220 1.747426 3 8 0 1.303794 -0.985672 2.137157 4 6 0 2.273513 -0.025571 1.684045 5 6 0 6.129633 0.056811 2.328332 6 6 0 4.761161 0.488750 1.791569 7 6 0 3.631705 -0.457414 2.219415 8 6 0 -0.513166 0.456886 1.311887 9 1 0 -1.588724 0.381496 1.150236 10 1 0 -0.307535 1.218822 2.071934 11 1 0 -0.035553 0.783233 0.381036 12 1 0 2.019317 0.979580 2.046595 13 1 0 2.280749 -0.000206 0.586072 14 1 0 3.838046 -1.476391 1.868683 15 1 0 3.576054 -0.507692 3.314502 16 1 0 4.537967 1.507708 2.138590 17 1 0 4.799724 0.541023 0.694215 18 1 0 6.917643 0.747541 2.008656 19 1 0 6.133889 0.028674 3.424552 20 1 0 6.396868 -0.944524 1.970147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206544 0.000000 3 O 2.217333 1.363392 0.000000 4 C 3.505253 2.437955 1.437866 0.000000 5 C 7.114146 6.231597 4.940855 3.910441 0.000000 6 C 5.949891 4.960764 3.774485 2.542533 1.532124 7 C 4.574613 3.689385 2.388513 1.522430 2.552633 8 C 2.403712 1.517503 2.462394 2.852517 6.732014 9 H 2.526769 2.128578 3.348107 3.920145 7.814498 10 H 3.144173 2.168613 2.731378 2.891502 6.546231 11 H 3.096977 2.170807 2.829635 2.771964 6.506087 12 H 3.955842 2.777139 2.093415 1.098356 4.222035 13 H 3.726364 2.714124 2.081212 1.098290 4.225237 14 H 4.549981 3.882605 2.595249 2.141665 2.795239 15 H 4.735457 3.924422 2.603416 2.141832 2.794989 16 H 6.246323 5.153609 4.083727 2.772239 2.162060 17 H 6.107213 5.121860 4.078530 2.771738 2.161818 18 H 8.056979 7.116775 5.876720 4.719217 1.095563 19 H 7.274601 6.427057 5.100599 4.234951 1.096590 20 H 7.154227 6.400982 5.095978 4.234192 1.096533 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.296191 4.340450 0.000000 9 H 6.383091 5.394423 1.090247 0.000000 10 H 5.128672 4.283588 1.095674 1.786642 0.000000 11 H 5.008471 4.285746 1.095947 1.779157 1.767158 12 H 2.797080 2.166705 2.688210 3.765518 2.339256 13 H 2.800847 2.168393 2.922619 3.928969 3.223821 14 H 2.172525 1.097226 4.793811 5.780808 4.948871 15 H 2.171796 1.097652 4.654310 5.670066 4.427990 16 H 1.099325 2.165536 5.225095 6.307261 4.854563 17 H 1.099275 2.165036 5.349337 6.406690 5.333068 18 H 2.182777 3.506240 7.469062 8.557403 7.240808 19 H 2.182359 2.819497 6.987851 8.058273 6.688645 20 H 2.182133 2.818783 7.081372 8.136355 7.045526 11 12 13 14 15 11 H 0.000000 12 H 2.652382 0.000000 13 H 2.453787 1.778047 0.000000 14 H 4.724803 3.061245 2.499877 0.000000 15 H 4.828604 2.498599 3.062628 1.759946 0.000000 16 H 4.952873 2.575069 3.127164 3.076945 2.523863 17 H 4.851459 3.122808 2.578733 2.524710 3.076211 18 H 7.141243 4.903966 4.907510 3.801234 3.800928 19 H 6.920576 4.442150 4.785864 3.155447 2.615783 20 H 6.847369 4.782361 4.444079 2.615482 3.155171 16 17 18 19 20 16 H 0.000000 17 H 1.757617 0.000000 18 H 2.501518 2.501197 0.000000 19 H 2.527491 3.081759 1.770819 0.000000 20 H 3.081774 2.526999 1.770812 1.769623 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6023155 0.7085766 0.6557571 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0169628884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.005190 -0.028520 0.007151 Rot= 0.999987 0.004967 -0.000363 0.000693 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321679542 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000123400 0.000359423 0.001879625 2 6 -0.000033293 0.000765600 0.000228945 3 8 0.000266607 -0.002334037 -0.002988403 4 6 -0.000349245 0.001339452 0.001896391 5 6 0.000002075 0.000000444 0.000007043 6 6 0.000002775 -0.000003215 0.000004121 7 6 -0.000004581 -0.000002230 0.000022115 8 6 0.000214253 -0.000122467 -0.001043263 9 1 0.000052547 -0.000064315 -0.000017002 10 1 -0.000104363 -0.000136730 -0.000022035 11 1 -0.000038996 0.000211275 -0.000004805 12 1 -0.000024909 -0.000106051 0.000000275 13 1 0.000122928 0.000104164 0.000052647 14 1 0.000015917 0.000000478 0.000003770 15 1 0.000007315 -0.000009298 -0.000014351 16 1 0.000000327 -0.000006841 -0.000001793 17 1 -0.000001368 0.000001474 0.000003654 18 1 -0.000002305 -0.000002591 0.000001423 19 1 -0.000000612 -0.000000167 -0.000009891 20 1 -0.000001674 0.000005631 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988403 RMS 0.000652605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061091 RMS 0.000462374 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00154 0.00227 0.00243 0.00267 0.00345 Eigenvalues --- 0.03446 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05184 0.05422 0.05469 0.05985 0.06372 Eigenvalues --- 0.06584 0.07976 0.08296 0.10733 0.11171 Eigenvalues --- 0.12838 0.13672 0.13926 0.14554 0.14996 Eigenvalues --- 0.15244 0.16062 0.16597 0.17741 0.18310 Eigenvalues --- 0.20712 0.21265 0.24196 0.26620 0.29102 Eigenvalues --- 0.29526 0.31536 0.32921 0.33705 0.34259 Eigenvalues --- 0.34580 0.34701 0.34795 0.34809 0.34857 Eigenvalues --- 0.34943 0.35035 0.35047 0.35196 0.35571 Eigenvalues --- 0.36951 0.43652 0.900241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.36734271D-05 EMin= 1.54438941D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00794726 RMS(Int)= 0.00007425 Iteration 2 RMS(Cart)= 0.00012832 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001564 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28004 -0.00014 0.00000 0.00015 0.00015 2.28019 R2 2.57644 -0.00020 0.00000 -0.00109 -0.00109 2.57535 R3 2.86766 0.00017 0.00000 0.00002 0.00002 2.86768 R4 2.71717 0.00011 0.00000 -0.00031 -0.00031 2.71687 R5 2.87698 0.00003 0.00000 0.00010 0.00010 2.87708 R6 2.07559 -0.00009 0.00000 -0.00024 -0.00024 2.07535 R7 2.07547 -0.00005 0.00000 -0.00007 -0.00007 2.07540 R8 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R9 2.07031 -0.00000 0.00000 -0.00001 -0.00001 2.07030 R10 2.07225 -0.00001 0.00000 -0.00003 -0.00003 2.07222 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R12 2.89933 -0.00001 0.00000 -0.00003 -0.00003 2.89930 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07733 -0.00000 0.00000 -0.00001 -0.00001 2.07732 R15 2.07346 0.00000 0.00000 0.00002 0.00002 2.07348 R16 2.07426 -0.00001 0.00000 -0.00007 -0.00007 2.07419 R17 2.06027 -0.00004 0.00000 -0.00014 -0.00014 2.06013 R18 2.07052 -0.00013 0.00000 0.00007 0.00007 2.07059 R19 2.07104 0.00005 0.00000 -0.00025 -0.00025 2.07079 A1 2.07936 -0.00076 0.00000 -0.00244 -0.00253 2.07684 A2 2.15487 0.00006 0.00000 0.00037 0.00029 2.15516 A3 2.04833 0.00069 0.00000 0.00286 0.00278 2.05111 A4 2.11125 0.00081 0.00000 0.00433 0.00433 2.11558 A5 1.87700 -0.00006 0.00000 -0.00029 -0.00029 1.87671 A6 1.92940 -0.00006 0.00000 -0.00051 -0.00051 1.92888 A7 1.91230 0.00017 0.00000 0.00103 0.00103 1.91333 A8 1.92834 0.00004 0.00000 0.00009 0.00009 1.92843 A9 1.93075 -0.00007 0.00000 -0.00021 -0.00021 1.93053 A10 1.88639 -0.00001 0.00000 -0.00009 -0.00009 1.88630 A11 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94171 A12 1.94005 -0.00000 0.00000 -0.00002 -0.00002 1.94003 A13 1.93980 -0.00000 0.00000 -0.00001 -0.00001 1.93979 A14 1.88082 0.00000 0.00000 0.00001 0.00001 1.88083 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88088 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96706 0.00000 0.00000 0.00000 0.00000 1.96706 A18 1.90929 -0.00000 0.00000 -0.00002 -0.00002 1.90927 A19 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A20 1.91147 -0.00000 0.00000 -0.00002 -0.00002 1.91145 A21 1.91084 -0.00000 0.00000 0.00004 0.00004 1.91088 A22 1.85268 0.00000 0.00000 -0.00001 -0.00001 1.85266 A23 1.96465 -0.00001 0.00000 -0.00003 -0.00003 1.96462 A24 1.89524 0.00001 0.00000 0.00009 0.00009 1.89534 A25 1.89504 0.00000 0.00000 0.00005 0.00005 1.89509 A26 1.92318 -0.00001 0.00000 -0.00010 -0.00010 1.92307 A27 1.92174 -0.00000 0.00000 0.00006 0.00006 1.92180 A28 1.86074 -0.00000 0.00000 -0.00007 -0.00007 1.86067 A29 1.89032 -0.00014 0.00000 -0.00103 -0.00103 1.88930 A30 1.93985 -0.00010 0.00000 -0.00015 -0.00015 1.93970 A31 1.94263 0.00035 0.00000 0.00164 0.00163 1.94426 A32 1.91355 0.00002 0.00000 -0.00139 -0.00140 1.91216 A33 1.90137 -0.00006 0.00000 0.00125 0.00125 1.90262 A34 1.87582 -0.00007 0.00000 -0.00031 -0.00031 1.87551 D1 2.76460 0.00306 0.00000 0.00000 0.00000 2.76460 D2 -0.41351 0.00280 0.00000 0.02342 0.02340 -0.39011 D3 0.07978 -0.00016 0.00000 -0.00983 -0.00983 0.06995 D4 2.18289 -0.00029 0.00000 -0.01231 -0.01230 2.17059 D5 -2.01000 -0.00020 0.00000 -0.01170 -0.01170 -2.02170 D6 -3.02359 0.00014 0.00000 -0.03429 -0.03430 -3.05789 D7 -0.92047 0.00001 0.00000 -0.03677 -0.03677 -0.95725 D8 1.16982 0.00009 0.00000 -0.03617 -0.03617 1.13365 D9 -3.07483 -0.00001 0.00000 -0.01203 -0.01203 -3.08686 D10 1.10182 0.00002 0.00000 -0.01165 -0.01165 1.09017 D11 -0.97533 -0.00004 0.00000 -0.01188 -0.01188 -0.98720 D12 3.13377 0.00007 0.00000 0.00042 0.00042 3.13419 D13 0.99954 0.00008 0.00000 0.00051 0.00051 1.00005 D14 -1.01715 0.00007 0.00000 0.00052 0.00052 -1.01664 D15 -1.04222 -0.00002 0.00000 -0.00033 -0.00033 -1.04255 D16 3.10674 -0.00002 0.00000 -0.00024 -0.00024 3.10649 D17 1.09004 -0.00002 0.00000 -0.00024 -0.00024 1.08981 D18 1.04598 -0.00005 0.00000 -0.00052 -0.00052 1.04545 D19 -1.08825 -0.00005 0.00000 -0.00044 -0.00044 -1.08869 D20 -3.10495 -0.00005 0.00000 -0.00043 -0.00043 -3.10538 D21 3.14102 0.00000 0.00000 0.00007 0.00007 3.14108 D22 -1.01128 -0.00000 0.00000 0.00003 0.00003 -1.01125 D23 1.01114 -0.00000 0.00000 0.00001 0.00001 1.01114 D24 -1.04602 0.00000 0.00000 0.00007 0.00007 -1.04595 D25 1.08486 -0.00000 0.00000 0.00003 0.00003 1.08489 D26 3.10728 -0.00000 0.00000 0.00001 0.00001 3.10729 D27 1.04497 0.00000 0.00000 0.00006 0.00006 1.04503 D28 -3.10733 -0.00000 0.00000 0.00003 0.00003 -3.10730 D29 -1.08491 -0.00000 0.00000 0.00000 0.00000 -1.08491 D30 -3.14128 -0.00000 0.00000 -0.00002 -0.00002 -3.14130 D31 -1.02289 0.00000 0.00000 -0.00000 -0.00000 -1.02289 D32 1.02479 -0.00001 0.00000 -0.00011 -0.00011 1.02468 D33 1.01225 -0.00000 0.00000 0.00001 0.00001 1.01226 D34 3.13064 0.00001 0.00000 0.00004 0.00004 3.13068 D35 -1.10486 -0.00000 0.00000 -0.00008 -0.00008 -1.10494 D36 -1.01243 -0.00000 0.00000 0.00001 0.00001 -1.01242 D37 1.10596 0.00001 0.00000 0.00004 0.00004 1.10600 D38 -3.12954 -0.00000 0.00000 -0.00007 -0.00007 -3.12962 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.042366 0.001800 NO RMS Displacement 0.007966 0.001200 NO Predicted change in Energy=-3.695529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.692541 -1.887790 1.812103 2 6 0 -0.002569 -0.899300 1.759524 3 8 0 1.304820 -0.985572 2.134431 4 6 0 2.274398 -0.024911 1.682722 5 6 0 6.130461 0.055770 2.327715 6 6 0 4.762103 0.488885 1.791607 7 6 0 3.632507 -0.457994 2.217448 8 6 0 -0.515379 0.456695 1.311031 9 1 0 -1.587298 0.373664 1.130552 10 1 0 -0.329954 1.221240 2.073702 11 1 0 -0.022584 0.785588 0.389188 12 1 0 2.020073 0.979297 2.047400 13 1 0 2.282172 0.003063 0.584853 14 1 0 3.838898 -1.476280 1.864706 15 1 0 3.576723 -0.510532 3.312383 16 1 0 4.538961 1.507162 2.140622 17 1 0 4.800837 0.543354 0.694369 18 1 0 6.918562 0.747082 2.009551 19 1 0 6.134524 0.025435 3.423861 20 1 0 6.397670 -0.944856 1.967564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206622 0.000000 3 O 2.215253 1.362815 0.000000 4 C 3.505679 2.440294 1.437704 0.000000 5 C 7.113131 6.232901 4.940502 3.910467 0.000000 6 C 5.949970 4.962881 3.774170 2.542542 1.532124 7 C 4.573255 3.690288 2.388171 1.522483 2.552623 8 C 2.403969 1.517512 2.463990 2.855338 6.735100 9 H 2.525723 2.127771 3.349573 3.921281 7.816525 10 H 3.141015 2.168543 2.747033 2.913486 6.569611 11 H 3.101690 2.171882 2.818667 2.757945 6.492340 12 H 3.953963 2.775443 2.092814 1.098228 4.222176 13 H 3.732343 2.722895 2.081780 1.098252 4.224887 14 H 4.550390 3.885980 2.595207 2.141787 2.795141 15 H 4.730148 3.920950 2.602840 2.141886 2.794968 16 H 6.245177 5.153814 4.083311 2.772213 2.162040 17 H 6.110400 5.127233 4.078422 2.771761 2.161818 18 H 8.056701 7.118648 5.876375 4.719222 1.095557 19 H 7.270970 6.425657 5.100079 4.234935 1.096573 20 H 7.154327 6.403782 5.095746 4.234243 1.096522 6 7 8 9 10 6 C 0.000000 7 C 1.534244 0.000000 8 C 5.299416 4.343180 0.000000 9 H 6.384760 5.396236 1.090173 0.000000 10 H 5.152180 4.305994 1.095709 1.785730 0.000000 11 H 4.994801 4.271852 1.095816 1.779785 1.766878 12 H 2.797260 2.166718 2.691444 3.771011 2.362594 13 H 2.800417 2.168258 2.925647 3.925294 3.244045 14 H 2.172446 1.097237 4.796111 5.779696 4.969871 15 H 2.171801 1.097614 4.656849 5.675325 4.449212 16 H 1.099315 2.165502 5.228581 6.311585 4.877762 17 H 1.099272 2.165054 5.352563 6.405257 5.356034 18 H 2.182769 3.506221 7.472331 8.559307 7.264291 19 H 2.182333 2.819437 6.990797 8.062696 6.711360 20 H 2.182121 2.818794 7.084182 8.136264 7.068533 11 12 13 14 15 11 H 0.000000 12 H 2.638112 0.000000 13 H 2.441829 1.777856 0.000000 14 H 4.712138 3.061268 2.499974 0.000000 15 H 4.814562 2.498586 3.062525 1.759879 0.000000 16 H 4.939218 2.575292 3.126632 3.076872 2.523890 17 H 4.839132 3.123041 2.578290 2.524665 3.076220 18 H 7.127872 4.904136 4.907080 3.801137 3.800901 19 H 6.906305 4.442207 4.785507 3.155314 2.615728 20 H 6.834132 4.782478 4.443845 2.615397 3.155141 16 17 18 19 20 16 H 0.000000 17 H 1.757598 0.000000 18 H 2.501480 2.501193 0.000000 19 H 2.527457 3.081734 1.770808 0.000000 20 H 3.081743 2.526988 1.770803 1.769607 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6015602 0.7084145 0.6554819 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9923479734 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002083 -0.004495 0.004492 Rot= 0.999999 0.001001 -0.000338 0.000204 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.321716348 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000810997 0.000726622 0.002876817 2 6 0.000858042 -0.000221686 -0.002953604 3 8 0.000461784 -0.002022633 -0.002023925 4 6 -0.000513659 0.001499613 0.002092832 5 6 -0.000004199 0.000001686 -0.000002057 6 6 0.000006435 0.000000266 0.000000197 7 6 -0.000001012 0.000002876 0.000006252 8 6 0.000015431 -0.000000007 0.000005289 9 1 -0.000002100 -0.000000316 -0.000002419 10 1 -0.000000686 0.000001246 0.000001637 11 1 -0.000000922 0.000002069 -0.000002918 12 1 -0.000016175 0.000009473 -0.000000906 13 1 0.000007082 0.000003050 0.000003228 14 1 -0.000001292 0.000000198 -0.000001334 15 1 0.000001265 -0.000000761 -0.000000626 16 1 -0.000000898 -0.000000424 0.000000290 17 1 -0.000000814 0.000000352 0.000000220 18 1 0.000000977 -0.000000375 0.000000492 19 1 0.000000797 -0.000000661 0.000000548 20 1 0.000000941 -0.000000587 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953604 RMS 0.000755700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003782109 RMS 0.000505177 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-05 DEPred=-3.70D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 1.1852D+00 2.1708D-01 Trust test= 9.96D-01 RLast= 7.24D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00227 0.00243 0.00267 0.00342 Eigenvalues --- 0.03441 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05984 0.06370 Eigenvalues --- 0.06581 0.07976 0.08296 0.10732 0.11169 Eigenvalues --- 0.12837 0.13678 0.13923 0.14554 0.14992 Eigenvalues --- 0.15235 0.16063 0.16597 0.17746 0.18396 Eigenvalues --- 0.20705 0.21252 0.24205 0.26706 0.29105 Eigenvalues --- 0.29528 0.31535 0.32944 0.33720 0.34269 Eigenvalues --- 0.34590 0.34702 0.34795 0.34810 0.34858 Eigenvalues --- 0.34953 0.35040 0.35047 0.35220 0.35572 Eigenvalues --- 0.36949 0.43698 0.900221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58127315D-07 EMin= 1.54868294D-03 Quartic linear search produced a step of 0.00115. Iteration 1 RMS(Cart)= 0.00192257 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28019 -0.00001 0.00000 -0.00001 -0.00001 2.28017 R2 2.57535 -0.00000 -0.00000 0.00000 0.00000 2.57535 R3 2.86768 -0.00000 0.00000 0.00005 0.00005 2.86773 R4 2.71687 0.00000 -0.00000 0.00003 0.00003 2.71689 R5 2.87708 0.00000 0.00000 -0.00000 -0.00000 2.87708 R6 2.07535 0.00001 -0.00000 -0.00000 -0.00000 2.07535 R7 2.07540 -0.00000 -0.00000 0.00000 0.00000 2.07540 R8 2.89529 -0.00000 0.00000 -0.00001 -0.00001 2.89528 R9 2.07030 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07222 0.00000 -0.00000 0.00000 0.00000 2.07222 R11 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R12 2.89930 0.00000 -0.00000 0.00001 0.00001 2.89932 R13 2.07740 -0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 R15 2.07348 -0.00000 0.00000 0.00000 0.00000 2.07348 R16 2.07419 -0.00000 -0.00000 -0.00000 -0.00000 2.07419 R17 2.06013 0.00000 -0.00000 0.00001 0.00001 2.06013 R18 2.07059 0.00000 0.00000 0.00001 0.00001 2.07060 R19 2.07079 0.00000 -0.00000 -0.00000 -0.00000 2.07079 A1 2.07684 0.00008 -0.00000 0.00021 0.00021 2.07705 A2 2.15516 -0.00005 0.00000 -0.00016 -0.00016 2.15500 A3 2.05111 -0.00006 0.00000 -0.00005 -0.00005 2.05106 A4 2.11558 -0.00007 0.00000 -0.00020 -0.00019 2.11539 A5 1.87671 0.00001 -0.00000 0.00004 0.00004 1.87674 A6 1.92888 -0.00001 -0.00000 0.00000 0.00000 1.92889 A7 1.91333 0.00000 0.00000 -0.00007 -0.00007 1.91326 A8 1.92843 0.00001 0.00000 0.00003 0.00003 1.92845 A9 1.93053 -0.00000 -0.00000 0.00001 0.00001 1.93054 A10 1.88630 -0.00000 -0.00000 -0.00001 -0.00001 1.88629 A11 1.94171 0.00000 -0.00000 0.00001 0.00001 1.94172 A12 1.94003 0.00000 -0.00000 0.00001 0.00001 1.94004 A13 1.93979 0.00000 -0.00000 0.00001 0.00001 1.93980 A14 1.88083 -0.00000 0.00000 -0.00001 -0.00001 1.88082 A15 1.88088 -0.00000 0.00000 -0.00001 -0.00001 1.88088 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96706 0.00000 0.00000 0.00001 0.00001 1.96707 A18 1.90927 0.00000 -0.00000 0.00001 0.00001 1.90927 A19 1.90901 0.00000 0.00000 0.00001 0.00001 1.90902 A20 1.91145 -0.00000 -0.00000 -0.00001 -0.00001 1.91144 A21 1.91088 -0.00000 0.00000 -0.00002 -0.00002 1.91087 A22 1.85266 0.00000 -0.00000 -0.00000 -0.00000 1.85266 A23 1.96462 0.00000 -0.00000 0.00000 0.00000 1.96462 A24 1.89534 -0.00000 0.00000 -0.00002 -0.00002 1.89532 A25 1.89509 0.00000 0.00000 0.00003 0.00003 1.89512 A26 1.92307 0.00000 -0.00000 -0.00002 -0.00002 1.92305 A27 1.92180 -0.00000 0.00000 0.00001 0.00001 1.92181 A28 1.86067 0.00000 -0.00000 0.00000 0.00000 1.86068 A29 1.88930 -0.00000 -0.00000 -0.00007 -0.00007 1.88922 A30 1.93970 0.00000 -0.00000 0.00001 0.00001 1.93971 A31 1.94426 0.00000 0.00000 0.00010 0.00010 1.94437 A32 1.91216 0.00000 -0.00000 -0.00005 -0.00005 1.91211 A33 1.90262 -0.00000 0.00000 -0.00001 -0.00001 1.90261 A34 1.87551 -0.00000 -0.00000 0.00001 0.00001 1.87552 D1 2.76460 0.00378 0.00000 0.00000 -0.00000 2.76460 D2 -0.39011 0.00236 0.00003 0.00002 0.00005 -0.39006 D3 0.06995 -0.00075 -0.00001 -0.00080 -0.00081 0.06914 D4 2.17059 -0.00075 -0.00001 -0.00090 -0.00091 2.16968 D5 -2.02170 -0.00075 -0.00001 -0.00080 -0.00082 -2.02252 D6 -3.05789 0.00075 -0.00004 -0.00082 -0.00086 -3.05875 D7 -0.95725 0.00075 -0.00004 -0.00092 -0.00096 -0.95821 D8 1.13365 0.00075 -0.00004 -0.00083 -0.00087 1.13278 D9 -3.08686 -0.00001 -0.00001 -0.00314 -0.00315 -3.09002 D10 1.09017 -0.00002 -0.00001 -0.00320 -0.00321 1.08696 D11 -0.98720 -0.00001 -0.00001 -0.00314 -0.00316 -0.99036 D12 3.13419 0.00000 0.00000 -0.00034 -0.00034 3.13386 D13 1.00005 0.00000 0.00000 -0.00030 -0.00030 0.99975 D14 -1.01664 0.00000 0.00000 -0.00031 -0.00031 -1.01694 D15 -1.04255 -0.00000 -0.00000 -0.00029 -0.00029 -1.04285 D16 3.10649 -0.00000 -0.00000 -0.00025 -0.00026 3.10624 D17 1.08981 -0.00000 -0.00000 -0.00026 -0.00026 1.08954 D18 1.04545 -0.00000 -0.00000 -0.00028 -0.00028 1.04517 D19 -1.08869 -0.00000 -0.00000 -0.00024 -0.00024 -1.08893 D20 -3.10538 -0.00000 -0.00000 -0.00025 -0.00025 -3.10563 D21 3.14108 0.00000 0.00000 -0.00002 -0.00002 3.14106 D22 -1.01125 -0.00000 0.00000 -0.00002 -0.00002 -1.01127 D23 1.01114 0.00000 0.00000 -0.00001 -0.00001 1.01113 D24 -1.04595 0.00000 0.00000 -0.00002 -0.00002 -1.04597 D25 1.08489 -0.00000 0.00000 -0.00002 -0.00002 1.08488 D26 3.10729 0.00000 0.00000 -0.00001 -0.00001 3.10728 D27 1.04503 -0.00000 0.00000 -0.00002 -0.00002 1.04501 D28 -3.10730 -0.00000 0.00000 -0.00002 -0.00002 -3.10732 D29 -1.08491 0.00000 0.00000 -0.00001 -0.00001 -1.08492 D30 -3.14130 0.00000 -0.00000 0.00002 0.00002 -3.14129 D31 -1.02289 -0.00000 -0.00000 -0.00002 -0.00002 -1.02291 D32 1.02468 -0.00000 -0.00000 -0.00002 -0.00002 1.02466 D33 1.01226 0.00000 0.00000 0.00001 0.00001 1.01227 D34 3.13068 -0.00000 0.00000 -0.00003 -0.00003 3.13065 D35 -1.10494 -0.00000 -0.00000 -0.00003 -0.00003 -1.10497 D36 -1.01242 0.00000 0.00000 0.00003 0.00003 -1.01239 D37 1.10600 -0.00000 0.00000 -0.00001 -0.00001 1.10598 D38 -3.12962 -0.00000 -0.00000 -0.00002 -0.00002 -3.12963 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005888 0.001800 NO RMS Displacement 0.001923 0.001200 NO Predicted change in Energy=-7.204348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.693424 -1.887428 1.810830 2 6 0 -0.002661 -0.899461 1.758969 3 8 0 1.305083 -0.987125 2.132316 4 6 0 2.274609 -0.026326 1.680745 5 6 0 6.130143 0.056572 2.328624 6 6 0 4.762030 0.488577 1.791019 7 6 0 3.632473 -0.458302 2.216987 8 6 0 -0.514993 0.457540 1.312893 9 1 0 -1.587009 0.375235 1.132642 10 1 0 -0.329060 1.220718 2.076818 11 1 0 -0.022396 0.787838 0.391447 12 1 0 2.019442 0.978043 2.044386 13 1 0 2.283303 0.000766 0.582859 14 1 0 3.839543 -1.476865 1.865443 15 1 0 3.575878 -0.509739 3.311933 16 1 0 4.538211 1.507132 2.138791 17 1 0 4.801567 0.541907 0.693755 18 1 0 6.918223 0.747848 2.010325 19 1 0 6.133395 0.027404 3.424805 20 1 0 6.398025 -0.944333 1.969746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206615 0.000000 3 O 2.215384 1.362816 0.000000 4 C 3.505687 2.440173 1.437717 0.000000 5 C 7.113952 6.232961 4.940552 3.910469 0.000000 6 C 5.950443 4.962859 3.774211 2.542548 1.532116 7 C 4.573920 3.690339 2.388215 1.522483 2.552629 8 C 2.403883 1.517537 2.463977 2.855051 6.734264 9 H 2.525485 2.127744 3.349562 3.920939 7.815776 10 H 3.140713 2.168576 2.747375 2.913947 6.568101 11 H 3.101930 2.171977 2.818388 2.757060 6.491621 12 H 3.952861 2.774056 2.092827 1.098227 4.222294 13 H 3.732839 2.723835 2.081744 1.098255 4.224807 14 H 4.551849 3.886807 2.595102 2.141774 2.795142 15 H 4.730568 3.920398 2.603057 2.141906 2.794973 16 H 6.245046 5.153201 4.083439 2.772218 2.162038 17 H 6.111010 5.127654 4.078333 2.771742 2.161819 18 H 8.057397 7.118669 5.876424 4.719228 1.095557 19 H 7.271654 6.425362 5.100236 4.234958 1.096574 20 H 7.155650 6.404313 5.095716 4.234243 1.096524 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.298730 4.342537 0.000000 9 H 6.384090 5.395701 1.090176 0.000000 10 H 5.151399 4.304940 1.095716 1.785706 0.000000 11 H 4.993905 4.271244 1.095815 1.779783 1.766891 12 H 2.797421 2.166737 2.688748 3.768441 2.361230 13 H 2.800304 2.168267 2.927806 3.927060 3.247251 14 H 2.172438 1.097238 4.796792 5.780548 4.969797 15 H 2.171813 1.097613 4.654784 5.673437 4.446182 16 H 1.099315 2.165504 5.226722 6.309663 4.876085 17 H 1.099271 2.165048 5.353154 6.405803 5.356957 18 H 2.182769 3.506231 7.471505 8.558513 7.262998 19 H 2.182334 2.819459 6.989009 8.060995 6.708532 20 H 2.182121 2.818799 7.084244 8.136508 7.067714 11 12 13 14 15 11 H 0.000000 12 H 2.633911 0.000000 13 H 2.443842 1.777851 0.000000 14 H 4.713397 3.061268 2.500060 0.000000 15 H 4.812537 2.498532 3.062550 1.759882 0.000000 16 H 4.936571 2.575470 3.126448 3.076865 2.523909 17 H 4.839678 3.123242 2.578136 2.524636 3.076220 18 H 7.127029 4.904304 4.906962 3.801133 3.800918 19 H 6.904584 4.442284 4.785456 3.155344 2.615752 20 H 6.834708 4.782581 4.443828 2.615397 3.155130 16 17 18 19 20 16 H 0.000000 17 H 1.757596 0.000000 18 H 2.501494 2.501200 0.000000 19 H 2.527457 3.081739 1.770804 0.000000 20 H 3.081746 2.527002 1.770799 1.769604 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6029439 0.7083926 0.6554871 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9940336482 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000139 0.001401 -0.000474 Rot= 1.000000 -0.000258 -0.000001 -0.000012 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321716421 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000779246 0.000697131 0.002896512 2 6 0.000841732 -0.000175317 -0.002986582 3 8 0.000441821 -0.002024883 -0.002027492 4 6 -0.000504256 0.001503684 0.002116734 5 6 0.000000456 -0.000000335 0.000000036 6 6 -0.000000626 0.000000187 0.000000136 7 6 0.000000249 -0.000000805 -0.000000279 8 6 0.000001380 0.000000774 0.000000433 9 1 -0.000000698 0.000000972 0.000001004 10 1 -0.000000785 -0.000000448 0.000000697 11 1 0.000000132 -0.000000379 -0.000000412 12 1 0.000000491 0.000000192 -0.000000303 13 1 -0.000000581 -0.000000264 -0.000000323 14 1 -0.000000086 0.000000004 -0.000000330 15 1 0.000000063 -0.000000394 -0.000000219 16 1 0.000000013 -0.000000041 0.000000401 17 1 0.000000107 0.000000344 0.000000167 18 1 -0.000000048 0.000000005 0.000000185 19 1 -0.000000030 -0.000000441 -0.000000069 20 1 -0.000000088 0.000000014 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986582 RMS 0.000758770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003785440 RMS 0.000505452 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.31D-08 DEPred=-7.20D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.97D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00153 0.00228 0.00243 0.00267 0.00341 Eigenvalues --- 0.03444 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05977 0.06375 Eigenvalues --- 0.06588 0.07976 0.08296 0.10734 0.11171 Eigenvalues --- 0.12842 0.13706 0.13924 0.14554 0.14997 Eigenvalues --- 0.15253 0.16063 0.16597 0.17747 0.18289 Eigenvalues --- 0.20716 0.21259 0.24212 0.26735 0.29103 Eigenvalues --- 0.29526 0.31534 0.32960 0.33757 0.34283 Eigenvalues --- 0.34596 0.34706 0.34794 0.34816 0.34862 Eigenvalues --- 0.34961 0.35044 0.35046 0.35277 0.35573 Eigenvalues --- 0.36946 0.43578 0.900211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.33595475D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96262 0.03738 Iteration 1 RMS(Cart)= 0.00006126 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28017 -0.00000 0.00000 -0.00000 0.00000 2.28017 R2 2.57535 -0.00000 -0.00000 -0.00000 -0.00000 2.57534 R3 2.86773 -0.00000 -0.00000 0.00000 0.00000 2.86773 R4 2.71689 -0.00000 -0.00000 0.00000 0.00000 2.71689 R5 2.87708 0.00000 0.00000 0.00000 0.00000 2.87708 R6 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 R7 2.07540 0.00000 -0.00000 0.00000 0.00000 2.07540 R8 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R9 2.07030 -0.00000 -0.00000 -0.00000 -0.00000 2.07030 R10 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 R11 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89931 R13 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R14 2.07732 -0.00000 0.00000 -0.00000 0.00000 2.07732 R15 2.07348 -0.00000 -0.00000 -0.00000 -0.00000 2.07348 R16 2.07419 -0.00000 0.00000 -0.00000 0.00000 2.07419 R17 2.06013 0.00000 -0.00000 0.00000 0.00000 2.06014 R18 2.07060 -0.00000 -0.00000 -0.00000 -0.00000 2.07060 R19 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 A1 2.07705 0.00001 -0.00001 0.00000 -0.00001 2.07704 A2 2.15500 -0.00002 0.00001 -0.00000 0.00001 2.15500 A3 2.05106 -0.00001 0.00000 -0.00000 0.00000 2.05106 A4 2.11539 -0.00000 0.00001 -0.00002 -0.00001 2.11537 A5 1.87674 -0.00000 -0.00000 0.00000 -0.00000 1.87674 A6 1.92889 0.00000 -0.00000 0.00001 0.00001 1.92889 A7 1.91326 -0.00000 0.00000 -0.00001 -0.00001 1.91325 A8 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92846 A9 1.93054 0.00000 -0.00000 -0.00000 -0.00000 1.93054 A10 1.88629 -0.00000 0.00000 -0.00000 -0.00000 1.88629 A11 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A12 1.94004 -0.00000 -0.00000 -0.00000 -0.00000 1.94004 A13 1.93980 -0.00000 -0.00000 -0.00000 -0.00000 1.93980 A14 1.88082 0.00000 0.00000 0.00000 0.00000 1.88082 A15 1.88088 0.00000 0.00000 0.00000 0.00000 1.88088 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A17 1.96707 0.00000 -0.00000 0.00000 0.00000 1.96707 A18 1.90927 0.00000 -0.00000 0.00000 -0.00000 1.90927 A19 1.90902 -0.00000 -0.00000 -0.00000 -0.00000 1.90902 A20 1.91144 -0.00000 0.00000 0.00000 0.00000 1.91144 A21 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A22 1.85266 -0.00000 0.00000 -0.00000 -0.00000 1.85266 A23 1.96462 -0.00000 -0.00000 -0.00000 -0.00000 1.96462 A24 1.89532 0.00000 0.00000 -0.00000 0.00000 1.89532 A25 1.89512 0.00000 -0.00000 0.00000 0.00000 1.89512 A26 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A27 1.92181 0.00000 -0.00000 -0.00000 -0.00000 1.92181 A28 1.86068 -0.00000 -0.00000 -0.00000 -0.00000 1.86068 A29 1.88922 0.00000 0.00000 -0.00000 0.00000 1.88923 A30 1.93971 -0.00000 -0.00000 0.00001 0.00001 1.93972 A31 1.94437 -0.00000 -0.00000 -0.00001 -0.00001 1.94435 A32 1.91211 -0.00000 0.00000 -0.00001 -0.00001 1.91210 A33 1.90261 0.00000 0.00000 -0.00000 -0.00000 1.90261 A34 1.87552 0.00000 -0.00000 0.00001 0.00001 1.87554 D1 2.76460 0.00379 0.00000 0.00000 0.00000 2.76460 D2 -0.39006 0.00236 -0.00000 -0.00000 -0.00000 -0.39006 D3 0.06914 -0.00075 0.00003 0.00013 0.00016 0.06931 D4 2.16968 -0.00075 0.00003 0.00012 0.00016 2.16984 D5 -2.02252 -0.00075 0.00003 0.00014 0.00017 -2.02234 D6 -3.05875 0.00075 0.00003 0.00014 0.00017 -3.05858 D7 -0.95821 0.00075 0.00004 0.00013 0.00016 -0.95805 D8 1.13278 0.00075 0.00003 0.00015 0.00018 1.13296 D9 -3.09002 0.00000 0.00012 -0.00007 0.00005 -3.08997 D10 1.08696 -0.00000 0.00012 -0.00008 0.00004 1.08700 D11 -0.99036 0.00000 0.00012 -0.00007 0.00004 -0.99031 D12 3.13386 -0.00000 0.00001 -0.00001 0.00000 3.13386 D13 0.99975 -0.00000 0.00001 -0.00001 0.00000 0.99975 D14 -1.01694 -0.00000 0.00001 -0.00001 0.00000 -1.01694 D15 -1.04285 0.00000 0.00001 0.00000 0.00001 -1.04283 D16 3.10624 0.00000 0.00001 0.00000 0.00001 3.10625 D17 1.08954 0.00000 0.00001 0.00000 0.00001 1.08955 D18 1.04517 0.00000 0.00001 0.00000 0.00001 1.04518 D19 -1.08893 0.00000 0.00001 0.00000 0.00001 -1.08892 D20 -3.10563 0.00000 0.00001 0.00000 0.00001 -3.10562 D21 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D22 -1.01127 0.00000 0.00000 0.00000 0.00000 -1.01127 D23 1.01113 -0.00000 0.00000 0.00000 0.00000 1.01113 D24 -1.04597 0.00000 0.00000 0.00000 0.00000 -1.04597 D25 1.08488 0.00000 0.00000 0.00000 0.00000 1.08488 D26 3.10728 -0.00000 0.00000 0.00000 0.00000 3.10728 D27 1.04501 -0.00000 0.00000 0.00000 0.00000 1.04501 D28 -3.10732 0.00000 0.00000 0.00000 0.00000 -3.10732 D29 -1.08492 -0.00000 0.00000 0.00000 0.00000 -1.08492 D30 -3.14129 0.00000 -0.00000 0.00001 0.00000 -3.14128 D31 -1.02291 0.00000 0.00000 0.00001 0.00001 -1.02291 D32 1.02466 0.00000 0.00000 0.00001 0.00001 1.02466 D33 1.01227 0.00000 -0.00000 0.00000 0.00000 1.01228 D34 3.13065 -0.00000 0.00000 0.00000 0.00001 3.13065 D35 -1.10497 0.00000 0.00000 0.00000 0.00001 -1.10496 D36 -1.01239 -0.00000 -0.00000 0.00000 0.00000 -1.01239 D37 1.10598 -0.00000 0.00000 0.00000 0.00000 1.10599 D38 -3.12963 0.00000 0.00000 0.00000 0.00001 -3.12963 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.564957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3628 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4377 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5225 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0972 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0957 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.006 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.4724 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.517 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2027 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5296 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.517 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.6216 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.4922 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6119 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0764 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2525 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1563 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1423 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7631 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7662 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5877 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7045 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3933 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3789 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5175 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4845 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1497 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5647 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5937 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5825 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1828 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1114 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.609 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.2446 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1372 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.404 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.5557 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.0118 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4596 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 158.4 -DE/DX = 0.0038 ! ! D2 D(8,2,3,4) -22.3488 -DE/DX = 0.0024 ! ! D3 D(1,2,8,9) 3.9617 -DE/DX = -0.0007 ! ! D4 D(1,2,8,10) 124.3135 -DE/DX = -0.0007 ! ! D5 D(1,2,8,11) -115.8816 -DE/DX = -0.0007 ! ! D6 D(3,2,8,9) -175.2533 -DE/DX = 0.0008 ! ! D7 D(3,2,8,10) -54.9015 -DE/DX = 0.0007 ! ! D8 D(3,2,8,11) 64.9034 -DE/DX = 0.0007 ! ! D9 D(2,3,4,7) -177.0448 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 62.2781 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -56.7434 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5567 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2816 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2665 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7506 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9743 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4262 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8838 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3913 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9394 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9698 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9416 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9335 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9299 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1588 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0339 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8748 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0365 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1614 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9824 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6085 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7086 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9989 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3729 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.31 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0058 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3681 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01468766 RMS(Int)= 0.00408134 Iteration 2 RMS(Cart)= 0.00015103 RMS(Int)= 0.00407932 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00407932 Iteration 1 RMS(Cart)= 0.00563411 RMS(Int)= 0.00156444 Iteration 2 RMS(Cart)= 0.00216090 RMS(Int)= 0.00173952 Iteration 3 RMS(Cart)= 0.00082856 RMS(Int)= 0.00188539 Iteration 4 RMS(Cart)= 0.00031767 RMS(Int)= 0.00195002 Iteration 5 RMS(Cart)= 0.00012179 RMS(Int)= 0.00197592 Iteration 6 RMS(Cart)= 0.00004669 RMS(Int)= 0.00198600 Iteration 7 RMS(Cart)= 0.00001790 RMS(Int)= 0.00198989 Iteration 8 RMS(Cart)= 0.00000686 RMS(Int)= 0.00199138 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00199196 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199218 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.709603 -1.874395 1.864440 2 6 0 -0.003831 -0.900790 1.764030 3 8 0 1.305544 -0.992436 2.130640 4 6 0 2.271709 -0.022732 1.691044 5 6 0 6.129719 0.055791 2.324585 6 6 0 4.758745 0.494363 1.799722 7 6 0 3.632426 -0.461268 2.214593 8 6 0 -0.506790 0.451219 1.292785 9 1 0 -1.582849 0.378507 1.133623 10 1 0 -0.297479 1.230879 2.033728 11 1 0 -0.026648 0.751733 0.354672 12 1 0 2.016449 0.975103 2.072217 13 1 0 2.275885 0.022454 0.593716 14 1 0 3.839666 -1.473567 1.845465 15 1 0 3.580374 -0.530837 3.308772 16 1 0 4.534741 1.506687 2.165152 17 1 0 4.793725 0.565841 0.703325 18 1 0 6.915403 0.753518 2.014537 19 1 0 6.137486 0.008558 3.420124 20 1 0 6.397711 -0.938629 1.948161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206691 0.000000 3 O 2.215747 1.362815 0.000000 4 C 3.513823 2.440163 1.437723 0.000000 5 C 7.121354 6.232953 4.940552 3.910470 0.000000 6 C 5.959701 4.962847 3.774212 2.542547 1.532122 7 C 4.579602 3.690333 2.388215 1.522488 2.552629 8 C 2.403415 1.517553 2.463878 2.846629 6.727869 9 H 2.524325 2.127748 3.349081 3.915269 7.810649 10 H 3.137074 2.168635 2.742664 2.879184 6.540207 11 H 3.105217 2.172013 2.823282 2.769139 6.501211 12 H 3.948945 2.774073 2.092847 1.098237 4.222300 13 H 3.758446 2.723806 2.081754 1.098265 4.224814 14 H 4.566933 3.886795 2.595108 2.141789 2.795145 15 H 4.721774 3.920410 2.603060 2.141920 2.794981 16 H 6.247023 5.153201 4.083445 2.772222 2.162052 17 H 6.131032 5.127635 4.078341 2.771744 2.161832 18 H 8.066547 7.118658 5.876424 4.719227 1.095561 19 H 7.269683 6.425366 5.100237 4.234965 1.096584 20 H 7.169141 6.404302 5.095720 4.234250 1.096534 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.290057 4.337681 0.000000 9 H 6.377532 5.391921 1.090194 0.000000 10 H 5.114940 4.282549 1.095754 1.785750 0.000000 11 H 5.005436 4.280128 1.095855 1.779838 1.766963 12 H 2.797419 2.166752 2.692341 3.767204 2.328339 13 H 2.800311 2.168279 2.901003 3.912557 3.186868 14 H 2.172452 1.097248 4.785597 5.774129 4.946255 15 H 2.171826 1.097624 4.661925 5.676006 4.446023 16 H 1.099326 2.165517 5.224182 6.305692 4.841869 17 H 1.099281 2.165063 5.334422 6.393820 5.304018 18 H 2.182770 3.506232 7.463328 8.552013 7.228687 19 H 2.182347 2.819462 6.990559 8.060305 6.695143 20 H 2.182135 2.818805 7.073424 8.129432 7.038442 11 12 13 14 15 11 H 0.000000 12 H 2.678450 0.000000 13 H 2.427066 1.777867 0.000000 14 H 4.703489 3.061294 2.500073 0.000000 15 H 4.835525 2.498557 3.062573 1.759898 0.000000 16 H 4.965286 2.575464 3.126466 3.076889 2.523923 17 H 4.836539 3.123239 2.578139 2.524658 3.076244 18 H 7.137733 4.904303 4.906966 3.801139 3.800926 19 H 6.924294 4.442298 4.785472 3.155348 2.615754 20 H 6.831465 4.782596 4.443833 2.615397 3.155146 16 17 18 19 20 16 H 0.000000 17 H 1.757613 0.000000 18 H 2.501499 2.501204 0.000000 19 H 2.527476 3.081762 1.770818 0.000000 20 H 3.081771 2.527018 1.770812 1.769621 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6173006 0.7085201 0.6550350 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0166218503 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004776 -0.027971 0.006972 Rot= 0.999987 0.004985 -0.000353 0.000719 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322033801 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000016423 0.000293153 0.001369348 2 6 -0.000196123 0.000753121 0.000760344 3 8 0.000210403 -0.001901943 -0.002690270 4 6 -0.000247386 0.001033614 0.001569794 5 6 0.000001493 0.000000475 0.000007263 6 6 0.000002449 -0.000002488 0.000002606 7 6 -0.000005016 -0.000002040 0.000023876 8 6 0.000193437 -0.000170100 -0.001034162 9 1 0.000047924 -0.000055805 -0.000020505 10 1 -0.000098098 -0.000142768 -0.000020420 11 1 -0.000032804 0.000202084 -0.000011186 12 1 -0.000033637 -0.000104431 0.000009574 13 1 0.000124997 0.000107637 0.000051877 14 1 0.000014811 0.000001012 0.000001739 15 1 0.000006379 -0.000009253 -0.000015212 16 1 0.000000343 -0.000006861 -0.000001852 17 1 -0.000001302 0.000001434 0.000004091 18 1 -0.000002235 -0.000002399 0.000001321 19 1 -0.000000537 0.000000085 -0.000009804 20 1 -0.000001519 0.000005473 0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690270 RMS 0.000561186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437713 RMS 0.000387586 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.00228 0.00243 0.00267 0.00341 Eigenvalues --- 0.03443 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05977 0.06375 Eigenvalues --- 0.06587 0.07976 0.08296 0.10734 0.11171 Eigenvalues --- 0.12842 0.13704 0.13924 0.14554 0.14997 Eigenvalues --- 0.15252 0.16063 0.16597 0.17747 0.18289 Eigenvalues --- 0.20721 0.21273 0.24213 0.26735 0.29104 Eigenvalues --- 0.29526 0.31536 0.32958 0.33760 0.34282 Eigenvalues --- 0.34595 0.34706 0.34794 0.34816 0.34862 Eigenvalues --- 0.34961 0.35044 0.35046 0.35279 0.35573 Eigenvalues --- 0.36946 0.43583 0.900211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.33534749D-05 EMin= 1.53022621D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00741671 RMS(Int)= 0.00006525 Iteration 2 RMS(Cart)= 0.00012044 RMS(Int)= 0.00001628 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001628 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28032 -0.00013 0.00000 0.00012 0.00012 2.28043 R2 2.57535 -0.00015 0.00000 -0.00093 -0.00093 2.57442 R3 2.86776 0.00015 0.00000 0.00001 0.00001 2.86777 R4 2.71690 0.00009 0.00000 -0.00029 -0.00029 2.71661 R5 2.87708 0.00002 0.00000 0.00009 0.00009 2.87718 R6 2.07537 -0.00008 0.00000 -0.00022 -0.00022 2.07514 R7 2.07542 -0.00005 0.00000 -0.00006 -0.00006 2.07536 R8 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R9 2.07031 -0.00000 0.00000 -0.00001 -0.00001 2.07030 R10 2.07224 -0.00001 0.00000 -0.00003 -0.00003 2.07221 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R12 2.89932 -0.00000 0.00000 -0.00003 -0.00003 2.89929 R13 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R14 2.07734 -0.00000 0.00000 -0.00001 -0.00001 2.07733 R15 2.07350 0.00000 0.00000 0.00002 0.00002 2.07352 R16 2.07421 -0.00001 0.00000 -0.00007 -0.00007 2.07413 R17 2.06017 -0.00004 0.00000 -0.00012 -0.00012 2.06005 R18 2.07068 -0.00013 0.00000 0.00003 0.00003 2.07071 R19 2.07087 0.00005 0.00000 -0.00023 -0.00023 2.07064 A1 2.07751 -0.00071 0.00000 -0.00221 -0.00230 2.07520 A2 2.15414 0.00006 0.00000 0.00040 0.00031 2.15445 A3 2.05091 0.00064 0.00000 0.00263 0.00254 2.05345 A4 2.11537 0.00076 0.00000 0.00383 0.00383 2.11919 A5 1.87674 -0.00006 0.00000 -0.00026 -0.00026 1.87648 A6 1.92890 -0.00007 0.00000 -0.00060 -0.00060 1.92829 A7 1.91325 0.00017 0.00000 0.00108 0.00108 1.91433 A8 1.92846 0.00004 0.00000 0.00009 0.00009 1.92855 A9 1.93054 -0.00007 0.00000 -0.00022 -0.00022 1.93032 A10 1.88629 -0.00001 0.00000 -0.00008 -0.00008 1.88621 A11 1.94171 0.00000 0.00000 -0.00000 -0.00000 1.94171 A12 1.94004 -0.00000 0.00000 -0.00002 -0.00002 1.94002 A13 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93980 A14 1.88083 0.00000 0.00000 0.00001 0.00001 1.88084 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88089 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A18 1.90928 -0.00000 0.00000 -0.00002 -0.00002 1.90925 A19 1.90902 0.00000 0.00000 0.00001 0.00001 1.90903 A20 1.91144 -0.00000 0.00000 -0.00002 -0.00002 1.91142 A21 1.91087 -0.00000 0.00000 0.00005 0.00005 1.91091 A22 1.85266 0.00000 0.00000 -0.00001 -0.00001 1.85265 A23 1.96461 -0.00001 0.00000 -0.00002 -0.00002 1.96459 A24 1.89532 0.00001 0.00000 0.00008 0.00008 1.89540 A25 1.89512 0.00000 0.00000 0.00004 0.00004 1.89516 A26 1.92306 -0.00001 0.00000 -0.00011 -0.00011 1.92295 A27 1.92181 -0.00000 0.00000 0.00007 0.00007 1.92188 A28 1.86068 -0.00000 0.00000 -0.00006 -0.00006 1.86062 A29 1.88919 -0.00012 0.00000 -0.00090 -0.00090 1.88829 A30 1.93973 -0.00011 0.00000 -0.00002 -0.00002 1.93971 A31 1.94435 0.00033 0.00000 0.00137 0.00137 1.94573 A32 1.91210 0.00002 0.00000 -0.00137 -0.00137 1.91074 A33 1.90263 -0.00006 0.00000 0.00115 0.00115 1.90378 A34 1.87554 -0.00006 0.00000 -0.00024 -0.00024 1.87530 D1 2.82743 0.00244 0.00000 0.00000 0.00000 2.82743 D2 -0.35098 0.00242 0.00000 0.02393 0.02391 -0.32707 D3 0.05688 -0.00003 0.00000 -0.00814 -0.00813 0.04874 D4 2.15740 -0.00015 0.00000 -0.01041 -0.01041 2.14699 D5 -2.03477 -0.00008 0.00000 -0.00981 -0.00980 -2.04458 D6 -3.04615 0.00001 0.00000 -0.03315 -0.03316 -3.07930 D7 -0.94562 -0.00011 0.00000 -0.03543 -0.03543 -0.98105 D8 1.14539 -0.00004 0.00000 -0.03482 -0.03483 1.11056 D9 -3.08996 -0.00001 0.00000 -0.01309 -0.01309 -3.10306 D10 1.08700 0.00002 0.00000 -0.01269 -0.01269 1.07432 D11 -0.99032 -0.00003 0.00000 -0.01290 -0.01290 -1.00322 D12 3.13386 0.00008 0.00000 0.00048 0.00048 3.13434 D13 0.99976 0.00008 0.00000 0.00058 0.00058 1.00033 D14 -1.01694 0.00008 0.00000 0.00059 0.00059 -1.01635 D15 -1.04283 -0.00002 0.00000 -0.00036 -0.00036 -1.04319 D16 3.10625 -0.00002 0.00000 -0.00026 -0.00026 3.10599 D17 1.08955 -0.00002 0.00000 -0.00025 -0.00025 1.08930 D18 1.04519 -0.00005 0.00000 -0.00054 -0.00054 1.04465 D19 -1.08892 -0.00005 0.00000 -0.00044 -0.00044 -1.08936 D20 -3.10562 -0.00005 0.00000 -0.00043 -0.00043 -3.10605 D21 3.14107 0.00000 0.00000 0.00003 0.00003 3.14110 D22 -1.01127 -0.00000 0.00000 -0.00001 -0.00001 -1.01128 D23 1.01113 -0.00000 0.00000 -0.00003 -0.00003 1.01110 D24 -1.04597 0.00000 0.00000 0.00003 0.00003 -1.04594 D25 1.08488 -0.00000 0.00000 -0.00001 -0.00001 1.08487 D26 3.10728 -0.00000 0.00000 -0.00003 -0.00003 3.10725 D27 1.04502 0.00000 0.00000 0.00003 0.00003 1.04504 D28 -3.10732 -0.00000 0.00000 -0.00001 -0.00001 -3.10733 D29 -1.08492 -0.00000 0.00000 -0.00004 -0.00004 -1.08495 D30 -3.14128 -0.00000 0.00000 -0.00015 -0.00015 -3.14143 D31 -1.02291 0.00000 0.00000 -0.00013 -0.00013 -1.02304 D32 1.02467 -0.00001 0.00000 -0.00023 -0.00023 1.02444 D33 1.01228 -0.00000 0.00000 -0.00011 -0.00011 1.01217 D34 3.13065 0.00000 0.00000 -0.00009 -0.00009 3.13056 D35 -1.10496 -0.00000 0.00000 -0.00019 -0.00019 -1.10515 D36 -1.01239 -0.00000 0.00000 -0.00011 -0.00011 -1.01250 D37 1.10598 0.00001 0.00000 -0.00009 -0.00009 1.10589 D38 -3.12963 -0.00000 0.00000 -0.00019 -0.00019 -3.12982 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.039244 0.001800 NO RMS Displacement 0.007435 0.001200 NO Predicted change in Energy=-3.680002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.709529 -1.871995 1.875691 2 6 0 -0.006141 -0.896519 1.775970 3 8 0 1.306590 -0.992681 2.127281 4 6 0 2.272647 -0.022403 1.689218 5 6 0 6.130441 0.054945 2.324366 6 6 0 4.759667 0.494427 1.799739 7 6 0 3.633225 -0.461998 2.212383 8 6 0 -0.508955 0.451182 1.292381 9 1 0 -1.581753 0.370923 1.116180 10 1 0 -0.318246 1.233821 2.035229 11 1 0 -0.014877 0.753620 0.362297 12 1 0 2.017058 0.974428 2.072450 13 1 0 2.277587 0.025372 0.592035 14 1 0 3.840693 -1.473554 1.841314 15 1 0 3.580815 -0.533808 3.306362 16 1 0 4.535479 1.506045 2.166976 17 1 0 4.795110 0.567983 0.703498 18 1 0 6.916214 0.753287 2.015954 19 1 0 6.137722 0.005677 3.419802 20 1 0 6.398636 -0.938752 1.946208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206753 0.000000 3 O 2.213872 1.362325 0.000000 4 C 3.514134 2.442229 1.437569 0.000000 5 C 7.120365 6.234072 4.940233 3.910494 0.000000 6 C 5.959684 4.964698 3.773926 2.542557 1.532122 7 C 4.578315 3.691105 2.387907 1.522537 2.552617 8 C 2.403671 1.517557 2.465360 2.849398 6.730792 9 H 2.523552 2.127037 3.350264 3.916565 7.812649 10 H 3.134429 2.168634 2.757875 2.900095 6.561928 11 H 3.109141 2.172903 2.812652 2.756030 6.488666 12 H 3.946532 2.771584 2.092197 1.098119 4.222420 13 H 3.764391 2.732581 2.082366 1.098234 4.224491 14 H 4.567763 3.890420 2.595129 2.141900 2.795101 15 H 4.716420 3.916620 2.602479 2.141960 2.794912 16 H 6.245488 5.152816 4.083006 2.772150 2.162028 17 H 6.134214 5.132930 4.078309 2.771826 2.161834 18 H 8.066210 7.120285 5.876111 4.719234 1.095555 19 H 7.266002 6.423644 5.099723 4.234916 1.096568 20 H 7.169514 6.407178 5.095550 4.234326 1.096524 6 7 8 9 10 6 C 0.000000 7 C 1.534241 0.000000 8 C 5.293171 4.340271 0.000000 9 H 6.379351 5.393646 1.090131 0.000000 10 H 5.136863 4.303639 1.095772 1.784851 0.000000 11 H 4.992964 4.267223 1.095736 1.780420 1.766727 12 H 2.797620 2.166771 2.695002 3.772282 2.349960 13 H 2.799872 2.168136 2.904585 3.910069 3.206479 14 H 2.172370 1.097261 4.788044 5.773286 4.966311 15 H 2.171836 1.097585 4.663962 5.680453 4.465755 16 H 1.099316 2.165483 5.227233 6.309771 4.863138 17 H 1.099277 2.165080 5.337933 6.393240 5.325716 18 H 2.182763 3.506211 7.466455 8.554019 7.250427 19 H 2.182319 2.819412 6.993047 8.064142 6.716018 20 H 2.182126 2.818801 7.076313 8.129625 7.060063 11 12 13 14 15 11 H 0.000000 12 H 2.664984 0.000000 13 H 2.416302 1.777698 0.000000 14 H 4.691824 3.061320 2.500155 0.000000 15 H 4.822239 2.498530 3.062459 1.759836 0.000000 16 H 4.952651 2.575655 3.125845 3.076816 2.524002 17 H 4.825646 3.123587 2.577745 2.524561 3.076256 18 H 7.125630 4.904470 4.906553 3.801072 3.800875 19 H 6.911023 4.442264 4.785112 3.155328 2.615662 20 H 6.819534 4.782721 4.443688 2.615356 3.155013 16 17 18 19 20 16 H 0.000000 17 H 1.757594 0.000000 18 H 2.501470 2.501192 0.000000 19 H 2.527422 3.081737 1.770807 0.000000 20 H 3.081740 2.527028 1.770804 1.769605 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6162874 0.7083666 0.6547888 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9928470337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002015 -0.003835 0.004296 Rot= 1.000000 0.000908 -0.000331 0.000205 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322070503 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000620829 0.000698860 0.002388452 2 6 0.000639501 -0.000343652 -0.002413480 3 8 0.000373544 -0.001577299 -0.001773523 4 6 -0.000399458 0.001201878 0.001785666 5 6 -0.000004601 0.000001984 -0.000002350 6 6 0.000007437 0.000000306 -0.000000117 7 6 -0.000001607 0.000003248 0.000007038 8 6 0.000013048 0.000001055 0.000009769 9 1 -0.000000964 -0.000001852 -0.000003375 10 1 0.000000298 0.000002456 0.000000018 11 1 0.000000738 0.000001644 -0.000001749 12 1 -0.000015393 0.000008954 0.000000310 13 1 0.000006983 0.000004615 0.000004262 14 1 -0.000001217 0.000000327 -0.000001737 15 1 0.000001588 -0.000000930 -0.000000711 16 1 -0.000001190 -0.000000496 0.000000456 17 1 -0.000000986 0.000000512 0.000000330 18 1 0.000001069 -0.000000335 0.000000465 19 1 0.000000955 -0.000000718 0.000000507 20 1 0.000001083 -0.000000555 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413480 RMS 0.000625790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155719 RMS 0.000421577 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-05 DEPred=-3.68D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 1.1852D+00 2.1098D-01 Trust test= 9.97D-01 RLast= 7.03D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00228 0.00243 0.00267 0.00339 Eigenvalues --- 0.03440 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05977 0.06374 Eigenvalues --- 0.06584 0.07976 0.08296 0.10732 0.11169 Eigenvalues --- 0.12840 0.13709 0.13921 0.14553 0.14995 Eigenvalues --- 0.15246 0.16064 0.16597 0.17751 0.18359 Eigenvalues --- 0.20714 0.21259 0.24219 0.26816 0.29107 Eigenvalues --- 0.29528 0.31535 0.32977 0.33775 0.34292 Eigenvalues --- 0.34604 0.34707 0.34795 0.34817 0.34862 Eigenvalues --- 0.34968 0.35045 0.35050 0.35323 0.35575 Eigenvalues --- 0.36945 0.43623 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.32144893D-07 EMin= 1.53040045D-03 Quartic linear search produced a step of 0.00248. Iteration 1 RMS(Cart)= 0.00170099 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28043 -0.00001 0.00000 -0.00002 -0.00002 2.28042 R2 2.57442 0.00000 -0.00000 0.00001 0.00001 2.57443 R3 2.86777 -0.00000 0.00000 0.00004 0.00004 2.86781 R4 2.71661 0.00000 -0.00000 0.00003 0.00003 2.71664 R5 2.87718 0.00000 0.00000 0.00000 0.00000 2.87718 R6 2.07514 0.00001 -0.00000 0.00000 0.00000 2.07515 R7 2.07536 -0.00000 -0.00000 0.00000 0.00000 2.07536 R8 2.89529 -0.00000 0.00000 -0.00001 -0.00001 2.89528 R9 2.07030 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07221 0.00000 -0.00000 0.00000 0.00000 2.07222 R11 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R12 2.89929 0.00000 -0.00000 0.00002 0.00002 2.89931 R13 2.07741 -0.00000 -0.00000 0.00000 0.00000 2.07741 R14 2.07733 -0.00000 -0.00000 -0.00000 -0.00000 2.07733 R15 2.07352 -0.00000 0.00000 0.00000 0.00000 2.07352 R16 2.07413 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 R17 2.06005 0.00000 -0.00000 0.00000 0.00000 2.06005 R18 2.07071 0.00000 0.00000 0.00001 0.00001 2.07072 R19 2.07064 0.00000 -0.00000 -0.00000 -0.00000 2.07064 A1 2.07520 0.00008 -0.00001 0.00022 0.00021 2.07542 A2 2.15445 -0.00004 0.00000 -0.00013 -0.00013 2.15432 A3 2.05345 -0.00006 0.00001 -0.00008 -0.00008 2.05337 A4 2.11919 -0.00006 0.00001 -0.00018 -0.00017 2.11903 A5 1.87648 0.00001 -0.00000 0.00004 0.00004 1.87652 A6 1.92829 -0.00001 -0.00000 -0.00001 -0.00001 1.92829 A7 1.91433 0.00000 0.00000 -0.00005 -0.00005 1.91428 A8 1.92855 0.00001 0.00000 0.00002 0.00002 1.92857 A9 1.93032 -0.00000 -0.00000 0.00001 0.00001 1.93033 A10 1.88621 -0.00000 -0.00000 -0.00001 -0.00002 1.88620 A11 1.94171 0.00000 -0.00000 0.00001 0.00001 1.94172 A12 1.94002 0.00000 -0.00000 0.00001 0.00001 1.94003 A13 1.93980 0.00000 -0.00000 0.00001 0.00001 1.93981 A14 1.88084 -0.00000 0.00000 -0.00001 -0.00001 1.88083 A15 1.88089 -0.00000 0.00000 -0.00001 -0.00001 1.88088 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96706 0.00000 -0.00000 0.00001 0.00001 1.96706 A18 1.90925 0.00000 -0.00000 0.00001 0.00001 1.90926 A19 1.90903 0.00000 0.00000 0.00001 0.00001 1.90904 A20 1.91142 -0.00000 -0.00000 -0.00001 -0.00001 1.91142 A21 1.91091 -0.00000 0.00000 -0.00002 -0.00002 1.91090 A22 1.85265 0.00000 -0.00000 -0.00000 -0.00000 1.85265 A23 1.96459 0.00000 -0.00000 -0.00000 -0.00000 1.96459 A24 1.89540 -0.00000 0.00000 -0.00002 -0.00002 1.89538 A25 1.89516 0.00000 0.00000 0.00003 0.00003 1.89519 A26 1.92295 0.00000 -0.00000 -0.00002 -0.00002 1.92293 A27 1.92188 -0.00000 0.00000 0.00001 0.00001 1.92189 A28 1.86062 0.00000 -0.00000 0.00000 0.00000 1.86062 A29 1.88829 -0.00000 -0.00000 -0.00005 -0.00005 1.88824 A30 1.93971 0.00000 -0.00000 -0.00000 -0.00000 1.93970 A31 1.94573 -0.00000 0.00000 0.00009 0.00009 1.94582 A32 1.91074 0.00000 -0.00000 -0.00003 -0.00004 1.91070 A33 1.90378 -0.00000 0.00000 0.00001 0.00001 1.90379 A34 1.87530 -0.00000 -0.00000 -0.00001 -0.00001 1.87529 D1 2.82743 0.00316 0.00000 0.00000 -0.00000 2.82743 D2 -0.32707 0.00197 0.00006 -0.00002 0.00004 -0.32703 D3 0.04874 -0.00063 -0.00002 -0.00109 -0.00111 0.04763 D4 2.14699 -0.00062 -0.00003 -0.00117 -0.00119 2.14580 D5 -2.04458 -0.00062 -0.00002 -0.00112 -0.00114 -2.04572 D6 -3.07930 0.00062 -0.00008 -0.00107 -0.00115 -3.08045 D7 -0.98105 0.00062 -0.00009 -0.00115 -0.00124 -0.98229 D8 1.11056 0.00062 -0.00009 -0.00110 -0.00119 1.10938 D9 -3.10306 -0.00001 -0.00003 -0.00275 -0.00278 -3.10584 D10 1.07432 -0.00001 -0.00003 -0.00280 -0.00283 1.07149 D11 -1.00322 -0.00001 -0.00003 -0.00274 -0.00277 -1.00599 D12 3.13434 0.00000 0.00000 -0.00031 -0.00031 3.13404 D13 1.00033 0.00000 0.00000 -0.00026 -0.00026 1.00007 D14 -1.01635 0.00000 0.00000 -0.00027 -0.00027 -1.01663 D15 -1.04319 -0.00000 -0.00000 -0.00028 -0.00028 -1.04347 D16 3.10599 -0.00000 -0.00000 -0.00023 -0.00023 3.10575 D17 1.08930 -0.00000 -0.00000 -0.00024 -0.00025 1.08905 D18 1.04465 -0.00000 -0.00000 -0.00027 -0.00028 1.04437 D19 -1.08936 -0.00000 -0.00000 -0.00023 -0.00023 -1.08959 D20 -3.10605 -0.00000 -0.00000 -0.00024 -0.00024 -3.10629 D21 3.14110 0.00000 0.00000 -0.00002 -0.00002 3.14108 D22 -1.01128 -0.00000 -0.00000 -0.00002 -0.00002 -1.01130 D23 1.01110 0.00000 -0.00000 -0.00001 -0.00001 1.01109 D24 -1.04594 0.00000 0.00000 -0.00002 -0.00002 -1.04596 D25 1.08487 -0.00000 -0.00000 -0.00002 -0.00002 1.08485 D26 3.10725 0.00000 -0.00000 -0.00001 -0.00001 3.10724 D27 1.04504 0.00000 0.00000 -0.00002 -0.00002 1.04502 D28 -3.10733 -0.00000 -0.00000 -0.00002 -0.00002 -3.10735 D29 -1.08495 0.00000 -0.00000 -0.00001 -0.00001 -1.08496 D30 -3.14143 0.00000 -0.00000 0.00003 0.00003 -3.14140 D31 -1.02304 -0.00000 -0.00000 -0.00001 -0.00001 -1.02305 D32 1.02444 -0.00000 -0.00000 -0.00001 -0.00001 1.02442 D33 1.01217 0.00000 -0.00000 0.00003 0.00003 1.01220 D34 3.13056 -0.00000 -0.00000 -0.00002 -0.00002 3.13054 D35 -1.10515 -0.00000 -0.00000 -0.00002 -0.00002 -1.10517 D36 -1.01250 0.00000 -0.00000 0.00004 0.00004 -1.01246 D37 1.10589 -0.00000 -0.00000 -0.00000 -0.00000 1.10589 D38 -3.12982 -0.00000 -0.00000 -0.00000 -0.00000 -3.12982 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005553 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-6.013127D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710256 -1.871738 1.874677 2 6 0 -0.006216 -0.896685 1.775530 3 8 0 1.306811 -0.994022 2.125428 4 6 0 2.272826 -0.023637 1.687465 5 6 0 6.130166 0.055630 2.325139 6 6 0 4.759598 0.494152 1.799194 7 6 0 3.633193 -0.462264 2.211990 8 6 0 -0.508624 0.451940 1.294033 9 1 0 -1.581437 0.372211 1.117667 10 1 0 -0.317802 1.233338 2.038167 11 1 0 -0.014442 0.755803 0.364471 12 1 0 2.016487 0.973358 2.069774 13 1 0 2.278579 0.023357 0.590251 14 1 0 3.841258 -1.474091 1.841991 15 1 0 3.580078 -0.533080 3.305998 16 1 0 4.534817 1.506039 2.165329 17 1 0 4.795728 0.566685 0.702910 18 1 0 6.915917 0.753932 2.016577 19 1 0 6.136755 0.007412 3.420628 20 1 0 6.398946 -0.938340 1.948113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206744 0.000000 3 O 2.214006 1.362329 0.000000 4 C 3.514158 2.442131 1.437583 0.000000 5 C 7.121028 6.234112 4.940284 3.910496 0.000000 6 C 5.960070 4.964672 3.773968 2.542562 1.532114 7 C 4.578859 3.691140 2.387952 1.522537 2.552624 8 C 2.403599 1.517578 2.465325 2.849109 6.730064 9 H 2.523357 2.127017 3.350246 3.916211 7.811980 10 H 3.134047 2.168655 2.758281 2.900747 6.560917 11 H 3.109478 2.172987 2.812217 2.754893 6.487732 12 H 3.945601 2.770373 2.092205 1.098120 4.222533 13 H 3.764874 2.733432 2.082345 1.098235 4.224405 14 H 4.568968 3.891126 2.595038 2.141885 2.795099 15 H 4.716742 3.916126 2.602683 2.141983 2.794926 16 H 6.245370 5.152281 4.083126 2.772158 2.162027 17 H 6.134721 5.133286 4.078223 2.771798 2.161835 18 H 8.066771 7.120293 5.876161 4.719240 1.095555 19 H 7.266549 6.423382 5.099880 4.234946 1.096569 20 H 7.170592 6.407622 5.095526 4.234322 1.096526 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.292554 4.339707 0.000000 9 H 6.378720 5.393167 1.090133 0.000000 10 H 5.136487 4.302981 1.095779 1.784835 0.000000 11 H 4.991828 4.266410 1.095734 1.780427 1.766727 12 H 2.797769 2.166789 2.692551 3.770005 2.348934 13 H 2.799758 2.168142 2.906457 3.911469 3.209628 14 H 2.172363 1.097262 4.788666 5.774001 4.966531 15 H 2.171850 1.097584 4.662162 5.678871 4.463306 16 H 1.099316 2.165484 5.225569 6.308068 4.861938 17 H 1.099276 2.165074 5.338421 6.393596 5.326868 18 H 2.182763 3.506223 7.465727 8.553290 7.249620 19 H 2.182320 2.819437 6.991500 8.062704 6.713821 20 H 2.182125 2.818806 7.076385 8.129803 7.059674 11 12 13 14 15 11 H 0.000000 12 H 2.660838 0.000000 13 H 2.417726 1.777690 0.000000 14 H 4.692750 3.061320 2.500233 0.000000 15 H 4.820205 2.498484 3.062483 1.759839 0.000000 16 H 4.949919 2.575823 3.125672 3.076807 2.524016 17 H 4.825768 3.123761 2.577583 2.524536 3.076257 18 H 7.124558 4.904630 4.906429 3.801066 3.800899 19 H 6.909226 4.442349 4.785061 3.155353 2.615697 20 H 6.819794 4.782817 4.443655 2.615351 3.155013 16 17 18 19 20 16 H 0.000000 17 H 1.757592 0.000000 18 H 2.501486 2.501197 0.000000 19 H 2.527422 3.081742 1.770803 0.000000 20 H 3.081744 2.527042 1.770800 1.769602 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6173637 0.7083523 0.6547964 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9945229764 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000135 0.001157 -0.000384 Rot= 1.000000 -0.000217 -0.000004 -0.000010 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322070565 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000591184 0.000671588 0.002407251 2 6 0.000630436 -0.000295483 -0.002445301 3 8 0.000354646 -0.001584877 -0.001774665 4 6 -0.000393238 0.001208574 0.001810927 5 6 0.000000354 -0.000000231 -0.000000091 6 6 -0.000000435 0.000000240 0.000000094 7 6 -0.000000020 -0.000000721 -0.000000011 8 6 0.000001049 0.000000839 0.000001005 9 1 -0.000000652 0.000000775 0.000000918 10 1 -0.000000845 -0.000000479 0.000000696 11 1 -0.000000150 -0.000000188 -0.000000088 12 1 0.000000161 0.000000297 -0.000000128 13 1 -0.000000263 0.000000003 0.000000108 14 1 -0.000000028 0.000000019 -0.000000532 15 1 0.000000230 -0.000000518 -0.000000354 16 1 -0.000000068 -0.000000059 0.000000497 17 1 -0.000000006 0.000000524 0.000000162 18 1 -0.000000015 0.000000087 0.000000154 19 1 0.000000058 -0.000000509 -0.000000153 20 1 -0.000000028 0.000000117 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445301 RMS 0.000629040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003159552 RMS 0.000421908 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.21D-08 DEPred=-6.01D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.69D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00151 0.00227 0.00243 0.00265 0.00331 Eigenvalues --- 0.03448 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05974 0.06379 Eigenvalues --- 0.06591 0.07976 0.08296 0.10733 0.11170 Eigenvalues --- 0.12844 0.13737 0.13922 0.14553 0.15005 Eigenvalues --- 0.15277 0.16063 0.16597 0.17756 0.18363 Eigenvalues --- 0.20719 0.21260 0.24238 0.26947 0.29106 Eigenvalues --- 0.29527 0.31535 0.33001 0.33830 0.34313 Eigenvalues --- 0.34613 0.34710 0.34794 0.34822 0.34866 Eigenvalues --- 0.34977 0.35045 0.35056 0.35429 0.35580 Eigenvalues --- 0.36946 0.43605 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62666969D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98827 0.01173 Iteration 1 RMS(Cart)= 0.00005629 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28042 0.00000 0.00000 0.00000 0.00000 2.28042 R2 2.57443 -0.00000 -0.00000 -0.00000 -0.00000 2.57443 R3 2.86781 0.00000 -0.00000 0.00000 0.00000 2.86781 R4 2.71664 -0.00000 -0.00000 -0.00000 -0.00000 2.71664 R5 2.87718 0.00000 -0.00000 0.00000 0.00000 2.87718 R6 2.07515 0.00000 -0.00000 -0.00000 -0.00000 2.07515 R7 2.07536 -0.00000 -0.00000 -0.00000 -0.00000 2.07536 R8 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R9 2.07030 0.00000 -0.00000 0.00000 -0.00000 2.07030 R10 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 R11 2.07213 -0.00000 -0.00000 -0.00000 -0.00000 2.07213 R12 2.89931 -0.00000 -0.00000 0.00000 -0.00000 2.89931 R13 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 R14 2.07733 -0.00000 0.00000 -0.00000 -0.00000 2.07733 R15 2.07352 -0.00000 -0.00000 -0.00000 -0.00000 2.07352 R16 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 R17 2.06005 0.00000 -0.00000 0.00000 0.00000 2.06005 R18 2.07072 -0.00000 -0.00000 -0.00000 -0.00000 2.07072 R19 2.07064 0.00000 0.00000 0.00000 0.00000 2.07064 A1 2.07542 0.00001 -0.00000 -0.00000 -0.00001 2.07541 A2 2.15432 -0.00002 0.00000 -0.00000 0.00000 2.15432 A3 2.05337 -0.00000 0.00000 0.00000 0.00000 2.05338 A4 2.11903 0.00000 0.00000 0.00000 0.00000 2.11903 A5 1.87652 -0.00000 -0.00000 -0.00000 -0.00000 1.87651 A6 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A7 1.91428 -0.00000 0.00000 -0.00001 -0.00001 1.91428 A8 1.92857 0.00000 -0.00000 0.00000 0.00000 1.92857 A9 1.93033 0.00000 -0.00000 -0.00000 -0.00000 1.93032 A10 1.88620 -0.00000 0.00000 -0.00000 -0.00000 1.88620 A11 1.94172 0.00000 -0.00000 0.00000 -0.00000 1.94172 A12 1.94003 0.00000 -0.00000 0.00000 0.00000 1.94003 A13 1.93981 -0.00000 -0.00000 -0.00000 -0.00000 1.93981 A14 1.88083 -0.00000 0.00000 -0.00000 0.00000 1.88083 A15 1.88088 0.00000 0.00000 0.00000 0.00000 1.88088 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A17 1.96706 0.00000 -0.00000 0.00000 0.00000 1.96706 A18 1.90926 0.00000 -0.00000 0.00000 0.00000 1.90926 A19 1.90904 -0.00000 -0.00000 -0.00000 -0.00000 1.90904 A20 1.91142 -0.00000 0.00000 -0.00000 -0.00000 1.91141 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91090 A22 1.85265 -0.00000 0.00000 -0.00000 -0.00000 1.85265 A23 1.96459 -0.00000 0.00000 -0.00000 -0.00000 1.96459 A24 1.89538 0.00000 0.00000 -0.00000 -0.00000 1.89538 A25 1.89519 0.00000 -0.00000 0.00000 0.00000 1.89519 A26 1.92293 0.00000 0.00000 0.00000 0.00000 1.92293 A27 1.92189 -0.00000 -0.00000 -0.00000 -0.00000 1.92189 A28 1.86062 -0.00000 -0.00000 -0.00000 -0.00000 1.86062 A29 1.88824 0.00000 0.00000 -0.00000 -0.00000 1.88824 A30 1.93970 0.00000 0.00000 0.00001 0.00001 1.93971 A31 1.94582 -0.00000 -0.00000 -0.00001 -0.00001 1.94581 A32 1.91070 -0.00000 0.00000 -0.00001 -0.00001 1.91069 A33 1.90379 0.00000 -0.00000 -0.00000 -0.00000 1.90379 A34 1.87529 0.00000 0.00000 0.00001 0.00001 1.87530 D1 2.82743 0.00316 0.00000 0.00000 0.00000 2.82743 D2 -0.32703 0.00197 -0.00000 -0.00001 -0.00001 -0.32705 D3 0.04763 -0.00063 0.00001 0.00010 0.00011 0.04775 D4 2.14580 -0.00063 0.00001 0.00009 0.00011 2.14591 D5 -2.04572 -0.00063 0.00001 0.00011 0.00012 -2.04559 D6 -3.08045 0.00063 0.00001 0.00011 0.00013 -3.08033 D7 -0.98229 0.00063 0.00001 0.00011 0.00012 -0.98217 D8 1.10938 0.00063 0.00001 0.00012 0.00014 1.10952 D9 -3.10584 0.00000 0.00003 -0.00008 -0.00005 -3.10589 D10 1.07149 -0.00000 0.00003 -0.00009 -0.00006 1.07143 D11 -1.00599 -0.00000 0.00003 -0.00009 -0.00006 -1.00605 D12 3.13404 -0.00000 0.00000 -0.00002 -0.00001 3.13403 D13 1.00007 -0.00000 0.00000 -0.00001 -0.00001 1.00006 D14 -1.01663 -0.00000 0.00000 -0.00002 -0.00001 -1.01664 D15 -1.04347 0.00000 0.00000 -0.00000 -0.00000 -1.04347 D16 3.10575 0.00000 0.00000 -0.00000 -0.00000 3.10575 D17 1.08905 0.00000 0.00000 -0.00000 -0.00000 1.08905 D18 1.04437 0.00000 0.00000 -0.00000 -0.00000 1.04437 D19 -1.08959 0.00000 0.00000 -0.00000 -0.00000 -1.08960 D20 -3.10629 0.00000 0.00000 -0.00000 -0.00000 -3.10629 D21 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D22 -1.01130 0.00000 0.00000 0.00000 0.00000 -1.01130 D23 1.01109 -0.00000 0.00000 0.00000 0.00000 1.01109 D24 -1.04596 0.00000 0.00000 0.00000 0.00000 -1.04596 D25 1.08485 0.00000 0.00000 0.00000 0.00000 1.08485 D26 3.10724 -0.00000 0.00000 0.00000 0.00000 3.10724 D27 1.04502 -0.00000 0.00000 0.00000 0.00000 1.04503 D28 -3.10735 0.00000 0.00000 0.00000 0.00000 -3.10735 D29 -1.08496 -0.00000 0.00000 0.00000 0.00000 -1.08496 D30 -3.14140 0.00000 -0.00000 0.00001 0.00001 -3.14139 D31 -1.02305 0.00000 0.00000 0.00001 0.00001 -1.02304 D32 1.02442 0.00000 0.00000 0.00001 0.00001 1.02443 D33 1.01220 0.00000 -0.00000 0.00001 0.00001 1.01221 D34 3.13054 -0.00000 0.00000 0.00001 0.00001 3.13055 D35 -1.10517 -0.00000 0.00000 0.00001 0.00001 -1.10516 D36 -1.01246 0.00000 -0.00000 0.00001 0.00001 -1.01245 D37 1.10589 -0.00000 0.00000 0.00001 0.00001 1.10590 D38 -3.12982 -0.00000 0.00000 0.00001 0.00001 -3.12981 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.636401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2067 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4376 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5225 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0981 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.9126 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.4335 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.6495 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4113 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5164 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.4827 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.6804 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.499 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5995 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0712 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2522 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1557 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1427 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7635 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7663 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5878 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7045 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3926 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3799 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.516 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4864 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.149 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5627 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5973 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5864 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1756 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1162 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6057 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.1879 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1367 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.4873 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.475 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.0791 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4464 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0 -DE/DX = 0.0032 ! ! D2 D(8,2,3,4) -18.7376 -DE/DX = 0.002 ! ! D3 D(1,2,8,9) 2.7293 -DE/DX = -0.0006 ! ! D4 D(1,2,8,10) 122.9452 -DE/DX = -0.0006 ! ! D5 D(1,2,8,11) -117.211 -DE/DX = -0.0006 ! ! D6 D(3,2,8,9) -176.497 -DE/DX = 0.0006 ! ! D7 D(3,2,8,10) -56.281 -DE/DX = 0.0006 ! ! D8 D(3,2,8,11) 63.5627 -DE/DX = 0.0006 ! ! D9 D(2,3,4,7) -177.9513 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 61.3917 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -57.639 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5672 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.2998 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2485 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7862 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9465 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3982 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8382 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4292 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9775 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9706 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9431 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9312 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9291 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1571 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0315 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8755 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0382 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1639 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9887 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6165 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6952 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9947 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3669 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3214 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0095 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3628 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467993 RMS(Int)= 0.00408178 Iteration 2 RMS(Cart)= 0.00015094 RMS(Int)= 0.00407976 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00407976 Iteration 1 RMS(Cart)= 0.00563230 RMS(Int)= 0.00156496 Iteration 2 RMS(Cart)= 0.00216067 RMS(Int)= 0.00174010 Iteration 3 RMS(Cart)= 0.00082865 RMS(Int)= 0.00188607 Iteration 4 RMS(Cart)= 0.00031778 RMS(Int)= 0.00195076 Iteration 5 RMS(Cart)= 0.00012186 RMS(Int)= 0.00197668 Iteration 6 RMS(Cart)= 0.00004673 RMS(Int)= 0.00198678 Iteration 7 RMS(Cart)= 0.00001792 RMS(Int)= 0.00199068 Iteration 8 RMS(Cart)= 0.00000687 RMS(Int)= 0.00199217 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00199275 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199297 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.724793 -1.856532 1.928128 2 6 0 -0.007269 -0.897488 1.780448 3 8 0 1.307295 -0.998684 2.123407 4 6 0 2.270178 -0.019769 1.697688 5 6 0 6.129933 0.054618 2.321193 6 6 0 4.756648 0.499758 1.808037 7 6 0 3.633253 -0.465003 2.209477 8 6 0 -0.501423 0.445034 1.273949 9 1 0 -1.578188 0.374775 1.118808 10 1 0 -0.287391 1.242375 1.994543 11 1 0 -0.020405 0.719024 0.328290 12 1 0 2.013970 0.970411 2.097426 13 1 0 2.271469 0.045337 0.601375 14 1 0 3.841254 -1.470287 1.821992 15 1 0 3.584626 -0.553944 3.302381 16 1 0 4.531917 1.505140 2.191733 17 1 0 4.788274 0.590437 0.712953 18 1 0 6.913457 0.759079 2.021070 19 1 0 6.140989 -0.011675 3.415711 20 1 0 6.398593 -0.932604 1.926725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206821 0.000000 3 O 2.214366 1.362329 0.000000 4 C 3.520888 2.442132 1.437587 0.000000 5 C 7.127009 6.234112 4.940283 3.910498 0.000000 6 C 5.967639 4.964672 3.773967 2.542561 1.532120 7 C 4.583457 3.691139 2.387950 1.522542 2.552625 8 C 2.403133 1.517595 2.465231 2.842072 6.724881 9 H 2.522304 2.127019 3.349869 3.911610 7.807904 10 H 3.130328 2.168713 2.753539 2.867454 6.534486 11 H 3.112737 2.173027 2.817047 2.769086 6.499212 12 H 3.939682 2.770366 2.092224 1.098130 4.222546 13 H 3.788795 2.733456 2.082353 1.098245 4.224406 14 H 4.583583 3.891138 2.595036 2.141899 2.795100 15 H 4.707058 3.916122 2.602693 2.141998 2.794935 16 H 6.245265 5.152280 4.083135 2.772164 2.162042 17 H 6.152902 5.133293 4.078222 2.771797 2.161848 18 H 8.074213 7.120292 5.876160 4.719239 1.095559 19 H 7.263289 6.423381 5.099886 4.234955 1.096580 20 H 7.183054 6.407628 5.095524 4.234328 1.096536 6 7 8 9 10 6 C 0.000000 7 C 1.534253 0.000000 8 C 5.285410 4.335773 0.000000 9 H 6.373445 5.390168 1.090150 0.000000 10 H 5.101823 4.281680 1.095818 1.784880 0.000000 11 H 5.005793 4.276681 1.095774 1.780481 1.766799 12 H 2.797775 2.166805 2.698396 3.770421 2.319658 13 H 2.799758 2.168155 2.881153 3.898221 3.149854 14 H 2.172376 1.097272 4.777829 5.767936 4.943078 15 H 2.171863 1.097594 4.669935 5.682003 4.464271 16 H 1.099327 2.165496 5.225004 6.305734 4.830493 17 H 1.099286 2.165088 5.321349 6.383030 5.275402 18 H 2.182763 3.506225 7.459039 8.548088 7.217097 19 H 2.182334 2.819441 6.994095 8.062928 6.701972 20 H 2.182139 2.818812 7.066415 8.123485 7.031182 11 12 13 14 15 11 H 0.000000 12 H 2.707715 0.000000 13 H 2.404395 1.777706 0.000000 14 H 4.683657 3.061346 2.500250 0.000000 15 H 4.843750 2.498506 3.062508 1.759856 0.000000 16 H 4.981369 2.575828 3.125683 3.076831 2.524030 17 H 4.825753 3.123765 2.577574 2.524558 3.076282 18 H 7.137616 4.904637 4.906426 3.801070 3.800908 19 H 6.930286 4.442370 4.785073 3.155356 2.615701 20 H 6.818094 4.782836 4.443655 2.615349 3.155031 16 17 18 19 20 16 H 0.000000 17 H 1.757609 0.000000 18 H 2.501492 2.501202 0.000000 19 H 2.527442 3.081765 1.770817 0.000000 20 H 3.081769 2.527058 1.770812 1.769619 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6293738 0.7084635 0.6544224 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0135012844 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.004346 -0.027406 0.006777 Rot= 0.999987 0.004998 -0.000343 0.000743 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322323282 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000134855 0.000187223 0.000843253 2 6 -0.000333252 0.000798203 0.001294791 3 8 0.000157275 -0.001501229 -0.002346720 4 6 -0.000155629 0.000740614 0.001211330 5 6 0.000000888 0.000000527 0.000007418 6 6 0.000001940 -0.000001684 0.000000991 7 6 -0.000005504 -0.000002082 0.000025088 8 6 0.000175073 -0.000217053 -0.001026767 9 1 0.000042973 -0.000047310 -0.000023974 10 1 -0.000089173 -0.000148091 -0.000016787 11 1 -0.000025634 0.000190449 -0.000017869 12 1 -0.000042166 -0.000101866 0.000020076 13 1 0.000124372 0.000111936 0.000049761 14 1 0.000013534 0.000001555 -0.000000286 15 1 0.000005167 -0.000009092 -0.000016056 16 1 0.000000425 -0.000006873 -0.000001840 17 1 -0.000001245 0.000001400 0.000004520 18 1 -0.000002163 -0.000002200 0.000001198 19 1 -0.000000455 0.000000305 -0.000009729 20 1 -0.000001281 0.000005268 0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346720 RMS 0.000487565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041066 RMS 0.000314587 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.00227 0.00243 0.00265 0.00331 Eigenvalues --- 0.03448 0.03557 0.04019 0.04158 0.04625 Eigenvalues --- 0.05185 0.05422 0.05469 0.05974 0.06379 Eigenvalues --- 0.06591 0.07976 0.08296 0.10733 0.11170 Eigenvalues --- 0.12844 0.13736 0.13922 0.14553 0.15004 Eigenvalues --- 0.15277 0.16063 0.16597 0.17756 0.18363 Eigenvalues --- 0.20725 0.21274 0.24239 0.26948 0.29107 Eigenvalues --- 0.29526 0.31537 0.32999 0.33832 0.34312 Eigenvalues --- 0.34612 0.34710 0.34794 0.34822 0.34866 Eigenvalues --- 0.34977 0.35045 0.35056 0.35432 0.35581 Eigenvalues --- 0.36947 0.43609 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.30009200D-05 EMin= 1.50608137D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00709296 RMS(Int)= 0.00005882 Iteration 2 RMS(Cart)= 0.00011434 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001704 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28056 -0.00013 0.00000 0.00008 0.00008 2.28064 R2 2.57443 -0.00012 0.00000 -0.00075 -0.00075 2.57367 R3 2.86784 0.00013 0.00000 -0.00001 -0.00001 2.86783 R4 2.71665 0.00008 0.00000 -0.00025 -0.00025 2.71639 R5 2.87719 0.00002 0.00000 0.00008 0.00008 2.87727 R6 2.07517 -0.00007 0.00000 -0.00019 -0.00019 2.07497 R7 2.07538 -0.00004 0.00000 -0.00005 -0.00005 2.07533 R8 2.89529 -0.00000 0.00000 0.00000 0.00000 2.89529 R9 2.07031 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07223 -0.00001 0.00000 -0.00003 -0.00003 2.07220 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R12 2.89932 -0.00000 0.00000 -0.00003 -0.00003 2.89929 R13 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R14 2.07735 -0.00000 0.00000 -0.00001 -0.00001 2.07734 R15 2.07354 0.00000 0.00000 0.00002 0.00002 2.07357 R16 2.07415 -0.00002 0.00000 -0.00007 -0.00007 2.07408 R17 2.06009 -0.00004 0.00000 -0.00010 -0.00010 2.05999 R18 2.07080 -0.00014 0.00000 0.00000 0.00000 2.07080 R19 2.07071 0.00005 0.00000 -0.00020 -0.00020 2.07051 A1 2.07587 -0.00064 0.00000 -0.00194 -0.00204 2.07384 A2 2.15346 0.00007 0.00000 0.00045 0.00036 2.15383 A3 2.05323 0.00057 0.00000 0.00232 0.00223 2.05545 A4 2.11902 0.00068 0.00000 0.00324 0.00324 2.12226 A5 1.87651 -0.00006 0.00000 -0.00023 -0.00023 1.87628 A6 1.92830 -0.00008 0.00000 -0.00072 -0.00072 1.92758 A7 1.91428 0.00017 0.00000 0.00117 0.00117 1.91544 A8 1.92858 0.00004 0.00000 0.00009 0.00009 1.92867 A9 1.93033 -0.00007 0.00000 -0.00024 -0.00024 1.93009 A10 1.88620 -0.00000 0.00000 -0.00007 -0.00007 1.88613 A11 1.94171 0.00000 0.00000 -0.00001 -0.00001 1.94170 A12 1.94003 -0.00000 0.00000 -0.00002 -0.00002 1.94001 A13 1.93981 0.00000 0.00000 0.00000 0.00000 1.93981 A14 1.88083 0.00000 0.00000 0.00001 0.00001 1.88085 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88089 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96705 A18 1.90926 -0.00000 0.00000 -0.00003 -0.00003 1.90923 A19 1.90904 0.00000 0.00000 0.00001 0.00001 1.90905 A20 1.91142 -0.00000 0.00000 -0.00002 -0.00002 1.91140 A21 1.91090 -0.00000 0.00000 0.00005 0.00005 1.91095 A22 1.85265 0.00000 0.00000 -0.00001 -0.00001 1.85264 A23 1.96458 -0.00001 0.00000 -0.00001 -0.00001 1.96457 A24 1.89538 0.00001 0.00000 0.00007 0.00007 1.89545 A25 1.89519 0.00000 0.00000 0.00002 0.00002 1.89521 A26 1.92293 -0.00000 0.00000 -0.00011 -0.00011 1.92282 A27 1.92189 0.00000 0.00000 0.00008 0.00008 1.92198 A28 1.86062 -0.00000 0.00000 -0.00005 -0.00005 1.86057 A29 1.88820 -0.00010 0.00000 -0.00075 -0.00075 1.88746 A30 1.93972 -0.00012 0.00000 0.00012 0.00012 1.93985 A31 1.94581 0.00031 0.00000 0.00103 0.00103 1.94684 A32 1.91070 0.00002 0.00000 -0.00130 -0.00130 1.90940 A33 1.90380 -0.00006 0.00000 0.00105 0.00105 1.90485 A34 1.87530 -0.00005 0.00000 -0.00017 -0.00017 1.87513 D1 2.89026 0.00180 0.00000 0.00000 0.00000 2.89027 D2 -0.28795 0.00204 0.00000 0.02452 0.02450 -0.26345 D3 0.03532 0.00011 0.00000 -0.00608 -0.00608 0.02924 D4 2.13347 0.00000 0.00000 -0.00808 -0.00807 2.12540 D5 -2.05802 0.00006 0.00000 -0.00752 -0.00751 -2.06554 D6 -3.06789 -0.00013 0.00000 -0.03173 -0.03174 -3.09963 D7 -0.96974 -0.00024 0.00000 -0.03373 -0.03373 -1.00347 D8 1.12195 -0.00018 0.00000 -0.03317 -0.03317 1.08878 D9 -3.10589 -0.00000 0.00000 -0.01280 -0.01280 -3.11869 D10 1.07143 0.00003 0.00000 -0.01235 -0.01235 1.05908 D11 -1.00605 -0.00003 0.00000 -0.01255 -0.01255 -1.01860 D12 3.13403 0.00009 0.00000 0.00067 0.00067 3.13470 D13 1.00006 0.00009 0.00000 0.00077 0.00077 1.00083 D14 -1.01664 0.00008 0.00000 0.00078 0.00078 -1.01586 D15 -1.04347 -0.00002 0.00000 -0.00029 -0.00029 -1.04375 D16 3.10575 -0.00002 0.00000 -0.00019 -0.00019 3.10556 D17 1.08905 -0.00003 0.00000 -0.00018 -0.00018 1.08887 D18 1.04437 -0.00005 0.00000 -0.00047 -0.00047 1.04391 D19 -1.08959 -0.00005 0.00000 -0.00037 -0.00037 -1.08997 D20 -3.10629 -0.00005 0.00000 -0.00036 -0.00036 -3.10665 D21 3.14108 0.00000 0.00000 0.00001 0.00001 3.14109 D22 -1.01130 -0.00000 0.00000 -0.00003 -0.00003 -1.01133 D23 1.01109 -0.00000 0.00000 -0.00005 -0.00005 1.01104 D24 -1.04596 0.00000 0.00000 0.00001 0.00001 -1.04595 D25 1.08485 -0.00000 0.00000 -0.00003 -0.00003 1.08481 D26 3.10724 -0.00000 0.00000 -0.00006 -0.00006 3.10718 D27 1.04503 0.00000 0.00000 0.00000 0.00000 1.04503 D28 -3.10735 -0.00000 0.00000 -0.00004 -0.00004 -3.10739 D29 -1.08496 -0.00000 0.00000 -0.00006 -0.00006 -1.08502 D30 -3.14139 -0.00000 0.00000 -0.00023 -0.00023 3.14157 D31 -1.02304 0.00000 0.00000 -0.00022 -0.00022 -1.02326 D32 1.02443 -0.00000 0.00000 -0.00030 -0.00030 1.02414 D33 1.01221 -0.00000 0.00000 -0.00018 -0.00018 1.01203 D34 3.13055 0.00000 0.00000 -0.00017 -0.00017 3.13038 D35 -1.10516 -0.00000 0.00000 -0.00025 -0.00025 -1.10540 D36 -1.01245 -0.00000 0.00000 -0.00018 -0.00018 -1.01263 D37 1.10589 0.00001 0.00000 -0.00018 -0.00018 1.10572 D38 -3.12981 -0.00000 0.00000 -0.00025 -0.00025 -3.13007 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.036199 0.001800 NO RMS Displacement 0.007108 0.001200 NO Predicted change in Energy=-3.662230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.724585 -1.853827 1.939271 2 6 0 -0.009400 -0.892845 1.792514 3 8 0 1.308209 -0.998793 2.120437 4 6 0 2.270993 -0.019288 1.696309 5 6 0 6.130622 0.053708 2.320885 6 6 0 4.757468 0.499913 1.808300 7 6 0 3.634014 -0.465775 2.207277 8 6 0 -0.503426 0.444805 1.273175 9 1 0 -1.577271 0.367059 1.102506 10 1 0 -0.306547 1.245995 1.994390 11 1 0 -0.009435 0.719319 0.334505 12 1 0 2.014548 0.969725 2.098498 13 1 0 2.272851 0.048797 0.600204 14 1 0 3.842171 -1.470115 1.817398 15 1 0 3.585197 -0.557416 3.299909 16 1 0 4.532586 1.504409 2.194191 17 1 0 4.789425 0.593073 0.713439 18 1 0 6.914191 0.758871 2.022558 19 1 0 6.141325 -0.014995 3.415241 20 1 0 6.399447 -0.932620 1.924324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206862 0.000000 3 O 2.212726 1.361930 0.000000 4 C 3.521087 2.443880 1.437452 0.000000 5 C 7.125881 6.234982 4.940000 3.910518 0.000000 6 C 5.967424 4.966191 3.773716 2.542571 1.532121 7 C 4.582129 3.691732 2.387681 1.522585 2.552610 8 C 2.403395 1.517591 2.466546 2.844614 6.727648 9 H 2.521822 2.126426 3.350781 3.912928 7.809881 10 H 3.128369 2.168799 2.768104 2.886782 6.554792 11 H 3.115734 2.173675 2.806715 2.756883 6.487607 12 H 3.937087 2.767518 2.091521 1.098028 4.222630 13 H 3.794431 2.741708 2.083047 1.098219 4.224116 14 H 4.584468 3.894670 2.595176 2.141999 2.795092 15 H 4.701727 3.912273 2.602046 2.142019 2.794843 16 H 6.243443 5.151486 4.082655 2.772064 2.162014 17 H 6.155834 5.138197 4.078301 2.771916 2.161852 18 H 8.073663 7.121601 5.875883 4.719243 1.095553 19 H 7.259512 6.421471 5.099352 4.234881 1.096563 20 H 7.183361 6.410325 5.095443 4.234418 1.096526 6 7 8 9 10 6 C 0.000000 7 C 1.534237 0.000000 8 C 5.288327 4.338216 0.000000 9 H 6.375320 5.391811 1.090099 0.000000 10 H 5.122062 4.301570 1.095818 1.784019 0.000000 11 H 4.994354 4.264557 1.095668 1.781018 1.766602 12 H 2.797954 2.166833 2.701276 3.775761 2.339797 13 H 2.799342 2.168002 2.883996 3.895772 3.167070 14 H 2.172294 1.097285 4.779886 5.766856 4.961899 15 H 2.171879 1.097555 4.672145 5.686326 4.483564 16 H 1.099317 2.165462 5.228045 6.309968 4.850145 17 H 1.099281 2.165105 5.324431 6.382576 5.294911 18 H 2.182756 3.506200 7.461988 8.550143 7.237206 19 H 2.182304 2.819395 6.996613 8.066687 6.721903 20 H 2.182133 2.818798 7.069013 8.123581 7.051357 11 12 13 14 15 11 H 0.000000 12 H 2.696457 0.000000 13 H 2.393539 1.777558 0.000000 14 H 4.671987 3.061379 2.500284 0.000000 15 H 4.831672 2.498497 3.062377 1.759799 0.000000 16 H 4.970388 2.575958 3.125060 3.076758 2.524140 17 H 4.815453 3.124131 2.577247 2.524433 3.076299 18 H 7.126548 4.904766 4.906050 3.801023 3.800847 19 H 6.918237 4.442272 4.784725 3.155406 2.615591 20 H 6.806629 4.782948 4.443564 2.615338 3.154840 16 17 18 19 20 16 H 0.000000 17 H 1.757591 0.000000 18 H 2.501465 2.501182 0.000000 19 H 2.527369 3.081739 1.770807 0.000000 20 H 3.081738 2.527083 1.770806 1.769603 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6277904 0.7083403 0.6542167 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9922487576 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001950 -0.003783 0.004321 Rot= 0.999999 0.000927 -0.000324 0.000213 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322359833 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000449065 0.000629206 0.001886797 2 6 0.000445197 -0.000403292 -0.001873662 3 8 0.000287480 -0.001161447 -0.001478402 4 6 -0.000292295 0.000912633 0.001446728 5 6 -0.000005158 0.000002443 -0.000002859 6 6 0.000008743 0.000000505 -0.000000362 7 6 -0.000003200 0.000003485 0.000008698 8 6 0.000011584 0.000003131 0.000012393 9 1 -0.000000018 -0.000003360 -0.000003914 10 1 0.000001994 0.000003637 -0.000001678 11 1 0.000000999 0.000000995 -0.000000594 12 1 -0.000015468 0.000008450 0.000001826 13 1 0.000007049 0.000006058 0.000006597 14 1 -0.000001181 0.000000268 -0.000002217 15 1 0.000002370 -0.000000995 -0.000000984 16 1 -0.000001683 -0.000000664 0.000000491 17 1 -0.000001183 0.000000637 0.000000447 18 1 0.000001278 -0.000000331 0.000000544 19 1 0.000001232 -0.000000778 0.000000503 20 1 0.000001323 -0.000000581 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886797 RMS 0.000494279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511395 RMS 0.000335567 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-05 DEPred=-3.66D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 1.1852D+00 2.0142D-01 Trust test= 9.98D-01 RLast= 6.71D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00227 0.00243 0.00265 0.00329 Eigenvalues --- 0.03444 0.03557 0.04019 0.04158 0.04624 Eigenvalues --- 0.05185 0.05422 0.05470 0.05975 0.06380 Eigenvalues --- 0.06586 0.07976 0.08296 0.10731 0.11168 Eigenvalues --- 0.12842 0.13740 0.13919 0.14553 0.15003 Eigenvalues --- 0.15271 0.16064 0.16597 0.17758 0.18408 Eigenvalues --- 0.20718 0.21260 0.24242 0.27016 0.29109 Eigenvalues --- 0.29527 0.31535 0.33010 0.33842 0.34320 Eigenvalues --- 0.34618 0.34710 0.34795 0.34822 0.34866 Eigenvalues --- 0.34981 0.35045 0.35060 0.35489 0.35591 Eigenvalues --- 0.36946 0.43642 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.07701501D-07 EMin= 1.50614384D-03 Quartic linear search produced a step of 0.00296. Iteration 1 RMS(Cart)= 0.00155034 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28064 -0.00001 0.00000 -0.00002 -0.00002 2.28062 R2 2.57367 0.00000 -0.00000 0.00001 0.00001 2.57368 R3 2.86783 -0.00000 -0.00000 0.00004 0.00004 2.86787 R4 2.71639 0.00000 -0.00000 0.00002 0.00002 2.71641 R5 2.87727 0.00000 0.00000 0.00000 0.00000 2.87727 R6 2.07497 0.00001 -0.00000 0.00001 0.00001 2.07498 R7 2.07533 -0.00001 -0.00000 -0.00001 -0.00001 2.07533 R8 2.89529 -0.00000 0.00000 -0.00002 -0.00002 2.89527 R9 2.07029 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07221 R11 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07214 R12 2.89929 0.00000 -0.00000 0.00002 0.00002 2.89931 R13 2.07741 -0.00000 -0.00000 0.00000 0.00000 2.07741 R14 2.07734 -0.00000 -0.00000 -0.00000 -0.00000 2.07734 R15 2.07357 0.00000 0.00000 0.00000 0.00000 2.07357 R16 2.07408 -0.00000 -0.00000 -0.00000 -0.00000 2.07408 R17 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R18 2.07080 0.00000 0.00000 0.00001 0.00001 2.07081 R19 2.07051 0.00000 -0.00000 -0.00000 -0.00000 2.07051 A1 2.07384 0.00008 -0.00001 0.00020 0.00019 2.07403 A2 2.15383 -0.00003 0.00000 -0.00010 -0.00010 2.15372 A3 2.05545 -0.00006 0.00001 -0.00010 -0.00009 2.05536 A4 2.12226 -0.00005 0.00001 -0.00011 -0.00010 2.12216 A5 1.87628 0.00001 -0.00000 0.00004 0.00004 1.87632 A6 1.92758 -0.00001 -0.00000 -0.00002 -0.00002 1.92756 A7 1.91544 0.00001 0.00000 -0.00003 -0.00003 1.91542 A8 1.92867 0.00001 0.00000 0.00002 0.00002 1.92869 A9 1.93009 -0.00000 -0.00000 0.00001 0.00001 1.93010 A10 1.88613 -0.00000 -0.00000 -0.00002 -0.00002 1.88611 A11 1.94170 0.00000 -0.00000 0.00001 0.00001 1.94171 A12 1.94001 0.00000 -0.00000 0.00001 0.00001 1.94002 A13 1.93981 0.00000 0.00000 0.00001 0.00001 1.93982 A14 1.88085 -0.00000 0.00000 -0.00001 -0.00001 1.88083 A15 1.88089 -0.00000 0.00000 -0.00001 -0.00001 1.88088 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96705 0.00000 -0.00000 0.00001 0.00001 1.96707 A18 1.90923 0.00000 -0.00000 0.00001 0.00001 1.90924 A19 1.90905 -0.00000 0.00000 0.00001 0.00001 1.90906 A20 1.91140 -0.00000 -0.00000 -0.00002 -0.00002 1.91139 A21 1.91095 -0.00000 0.00000 -0.00002 -0.00002 1.91093 A22 1.85264 0.00000 -0.00000 -0.00000 -0.00000 1.85264 A23 1.96457 0.00000 -0.00000 -0.00001 -0.00001 1.96456 A24 1.89545 -0.00000 0.00000 -0.00002 -0.00002 1.89543 A25 1.89521 0.00000 0.00000 0.00004 0.00004 1.89525 A26 1.92282 0.00000 -0.00000 -0.00002 -0.00002 1.92280 A27 1.92198 -0.00000 0.00000 0.00001 0.00001 1.92198 A28 1.86057 0.00000 -0.00000 0.00001 0.00001 1.86057 A29 1.88746 -0.00000 -0.00000 -0.00005 -0.00005 1.88740 A30 1.93985 0.00001 0.00000 0.00003 0.00003 1.93987 A31 1.94684 -0.00000 0.00000 0.00005 0.00005 1.94689 A32 1.90940 0.00000 -0.00000 -0.00001 -0.00002 1.90939 A33 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A34 1.87513 -0.00000 -0.00000 -0.00001 -0.00001 1.87512 D1 2.89027 0.00251 0.00000 0.00000 -0.00000 2.89027 D2 -0.26345 0.00157 0.00007 -0.00000 0.00007 -0.26338 D3 0.02924 -0.00050 -0.00002 -0.00093 -0.00095 0.02830 D4 2.12540 -0.00049 -0.00002 -0.00096 -0.00098 2.12441 D5 -2.06554 -0.00050 -0.00002 -0.00093 -0.00095 -2.06649 D6 -3.09963 0.00049 -0.00009 -0.00093 -0.00102 -3.10065 D7 -1.00347 0.00050 -0.00010 -0.00096 -0.00106 -1.00453 D8 1.08878 0.00050 -0.00010 -0.00093 -0.00102 1.08775 D9 -3.11869 -0.00001 -0.00004 -0.00256 -0.00260 -3.12129 D10 1.05908 -0.00001 -0.00004 -0.00260 -0.00264 1.05644 D11 -1.01860 -0.00001 -0.00004 -0.00254 -0.00258 -1.02118 D12 3.13470 0.00000 0.00000 -0.00027 -0.00027 3.13443 D13 1.00083 0.00001 0.00000 -0.00023 -0.00022 1.00060 D14 -1.01586 0.00001 0.00000 -0.00024 -0.00024 -1.01610 D15 -1.04375 -0.00000 -0.00000 -0.00026 -0.00026 -1.04401 D16 3.10556 -0.00000 -0.00000 -0.00021 -0.00021 3.10535 D17 1.08887 -0.00000 -0.00000 -0.00023 -0.00023 1.08864 D18 1.04391 -0.00000 -0.00000 -0.00027 -0.00027 1.04364 D19 -1.08997 -0.00000 -0.00000 -0.00022 -0.00022 -1.09019 D20 -3.10665 -0.00000 -0.00000 -0.00024 -0.00024 -3.10689 D21 3.14109 0.00000 0.00000 -0.00001 -0.00001 3.14108 D22 -1.01133 -0.00000 -0.00000 -0.00002 -0.00002 -1.01134 D23 1.01104 0.00000 -0.00000 -0.00001 -0.00001 1.01103 D24 -1.04595 0.00000 0.00000 -0.00001 -0.00001 -1.04596 D25 1.08481 -0.00000 -0.00000 -0.00002 -0.00002 1.08480 D26 3.10718 0.00000 -0.00000 -0.00001 -0.00001 3.10717 D27 1.04503 0.00000 0.00000 -0.00001 -0.00001 1.04502 D28 -3.10739 -0.00000 -0.00000 -0.00002 -0.00002 -3.10741 D29 -1.08502 0.00000 -0.00000 -0.00001 -0.00001 -1.08503 D30 3.14157 0.00000 -0.00000 0.00005 0.00005 -3.14156 D31 -1.02326 -0.00000 -0.00000 0.00000 -0.00000 -1.02326 D32 1.02414 -0.00000 -0.00000 -0.00000 -0.00000 1.02413 D33 1.01203 0.00000 -0.00000 0.00004 0.00004 1.01207 D34 3.13038 -0.00000 -0.00000 -0.00001 -0.00001 3.13037 D35 -1.10540 -0.00000 -0.00000 -0.00001 -0.00001 -1.10542 D36 -1.01263 0.00000 -0.00000 0.00006 0.00006 -1.01257 D37 1.10572 0.00000 -0.00000 0.00001 0.00001 1.10573 D38 -3.13007 -0.00000 -0.00000 0.00001 0.00001 -3.13006 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005013 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-4.979203D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.725159 -1.853673 1.938419 2 6 0 -0.009464 -0.893009 1.792137 3 8 0 1.308413 -0.999978 2.118671 4 6 0 2.271176 -0.020392 1.694652 5 6 0 6.130385 0.054312 2.321618 6 6 0 4.757420 0.499663 1.807812 7 6 0 3.633994 -0.466022 2.206909 8 6 0 -0.503190 0.445513 1.274704 9 1 0 -1.577062 0.368218 1.103988 10 1 0 -0.306129 1.245651 1.997043 11 1 0 -0.009200 0.721279 0.336401 12 1 0 2.014036 0.968784 2.096002 13 1 0 2.273804 0.046995 0.598509 14 1 0 3.842706 -1.470624 1.817999 15 1 0 3.584518 -0.556760 3.299586 16 1 0 4.531984 1.504417 2.192711 17 1 0 4.790011 0.591904 0.712893 18 1 0 6.913935 0.759448 2.023170 19 1 0 6.140450 -0.013452 3.416040 20 1 0 6.399757 -0.932275 1.926070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206853 0.000000 3 O 2.212849 1.361935 0.000000 4 C 3.521131 2.443825 1.437461 0.000000 5 C 7.126411 6.235023 4.940054 3.910520 0.000000 6 C 5.967740 4.966182 3.773752 2.542572 1.532113 7 C 4.582562 3.691766 2.387723 1.522585 2.552621 8 C 2.403340 1.517611 2.466502 2.844386 6.727064 9 H 2.521668 2.126406 3.350747 3.912650 7.809347 10 H 3.128071 2.168839 2.768463 2.887353 6.553881 11 H 3.115997 2.173728 2.806299 2.755909 6.486944 12 H 3.936278 2.766435 2.091517 1.098031 4.222735 13 H 3.794954 2.742566 2.083033 1.098216 4.224024 14 H 4.585479 3.895320 2.595102 2.141984 2.795092 15 H 4.701923 3.911799 2.602241 2.142048 2.794865 16 H 6.243315 5.151006 4.082755 2.772067 2.162015 17 H 6.156286 5.138549 4.078213 2.771874 2.161852 18 H 8.074115 7.121618 5.875932 4.719246 1.095554 19 H 7.259915 6.421225 5.099509 4.234916 1.096564 20 H 7.184257 6.410740 5.095435 4.234414 1.096528 6 7 8 9 10 6 C 0.000000 7 C 1.534247 0.000000 8 C 5.287831 4.337764 0.000000 9 H 6.374818 5.391427 1.090100 0.000000 10 H 5.121702 4.300981 1.095823 1.784014 0.000000 11 H 4.993479 4.263959 1.095666 1.781020 1.766596 12 H 2.798085 2.166849 2.699032 3.773692 2.338721 13 H 2.799226 2.168007 2.885785 3.897161 3.169973 14 H 2.172289 1.097286 4.780540 5.767584 4.962161 15 H 2.171893 1.097554 4.670552 5.684905 4.481343 16 H 1.099317 2.165460 5.226566 6.308463 4.848977 17 H 1.099280 2.165102 5.324945 6.382993 5.295948 18 H 2.182756 3.506216 7.461401 8.549560 7.236463 19 H 2.182306 2.819422 6.995279 8.065435 6.719917 20 H 2.182133 2.818813 7.069177 8.123837 7.051050 11 12 13 14 15 11 H 0.000000 12 H 2.692757 0.000000 13 H 2.394884 1.777543 0.000000 14 H 4.672981 3.061378 2.500355 0.000000 15 H 4.829975 2.498462 3.062402 1.759803 0.000000 16 H 4.968052 2.576105 3.124890 3.076749 2.524146 17 H 4.815694 3.124270 2.577073 2.524414 3.076299 18 H 7.125759 4.904909 4.905921 3.801022 3.800875 19 H 6.916806 4.442363 4.784672 3.155426 2.615633 20 H 6.807057 4.783038 4.443521 2.615341 3.154857 16 17 18 19 20 16 H 0.000000 17 H 1.757589 0.000000 18 H 2.501482 2.501190 0.000000 19 H 2.527375 3.081744 1.770802 0.000000 20 H 3.081743 2.527094 1.770801 1.769600 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6286125 0.7083276 0.6542220 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9933355200 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000113 0.001024 -0.000346 Rot= 1.000000 -0.000196 -0.000004 -0.000011 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322359886 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000423624 0.000605385 0.001904700 2 6 0.000443663 -0.000354826 -0.001906520 3 8 0.000271154 -0.001176826 -0.001474387 4 6 -0.000291867 0.000925109 0.001474430 5 6 -0.000000009 -0.000000073 -0.000000241 6 6 -0.000000052 0.000000393 0.000000086 7 6 -0.000000001 -0.000000764 -0.000000122 8 6 0.000000950 0.000000387 0.000002643 9 1 -0.000000443 0.000000559 0.000000408 10 1 -0.000000524 -0.000000302 0.000000367 11 1 0.000000862 0.000000235 0.000000210 12 1 -0.000000000 0.000000480 -0.000000035 13 1 -0.000000334 0.000000458 -0.000000272 14 1 -0.000000013 0.000000049 -0.000000668 15 1 0.000000190 -0.000000498 -0.000000553 16 1 -0.000000096 -0.000000119 0.000000531 17 1 -0.000000185 0.000000593 0.000000124 18 1 0.000000064 0.000000136 0.000000102 19 1 0.000000198 -0.000000552 -0.000000178 20 1 0.000000067 0.000000177 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906520 RMS 0.000497973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002514979 RMS 0.000335856 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.27D-08 DEPred=-4.98D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.20D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00142 0.00228 0.00243 0.00266 0.00336 Eigenvalues --- 0.03450 0.03557 0.04019 0.04158 0.04624 Eigenvalues --- 0.05185 0.05422 0.05469 0.05974 0.06389 Eigenvalues --- 0.06601 0.07976 0.08296 0.10736 0.11174 Eigenvalues --- 0.12848 0.13747 0.13927 0.14553 0.15001 Eigenvalues --- 0.15272 0.16063 0.16597 0.17747 0.18211 Eigenvalues --- 0.20736 0.21270 0.24243 0.26777 0.29094 Eigenvalues --- 0.29526 0.31536 0.32963 0.33816 0.34318 Eigenvalues --- 0.34611 0.34713 0.34794 0.34824 0.34868 Eigenvalues --- 0.34982 0.35045 0.35058 0.35408 0.35577 Eigenvalues --- 0.36932 0.43464 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.05367819D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03139 -0.03139 Iteration 1 RMS(Cart)= 0.00006458 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28062 0.00000 -0.00000 -0.00000 -0.00000 2.28062 R2 2.57368 -0.00000 0.00000 0.00000 0.00000 2.57369 R3 2.86787 -0.00000 0.00000 -0.00000 0.00000 2.86787 R4 2.71641 0.00000 0.00000 0.00001 0.00001 2.71641 R5 2.87727 0.00000 0.00000 0.00000 0.00000 2.87727 R6 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R7 2.07533 0.00000 -0.00000 0.00000 0.00000 2.07533 R8 2.89527 0.00000 -0.00000 0.00000 0.00000 2.89527 R9 2.07030 0.00000 0.00000 0.00000 0.00000 2.07030 R10 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R11 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R12 2.89931 0.00000 0.00000 -0.00000 0.00000 2.89931 R13 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R14 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 R15 2.07357 -0.00000 0.00000 -0.00000 -0.00000 2.07357 R16 2.07408 -0.00000 -0.00000 -0.00000 -0.00000 2.07408 R17 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R18 2.07081 -0.00000 0.00000 -0.00000 0.00000 2.07081 R19 2.07051 0.00000 -0.00000 0.00000 0.00000 2.07051 A1 2.07403 0.00001 0.00001 0.00001 0.00001 2.07404 A2 2.15372 -0.00001 -0.00000 0.00001 0.00000 2.15373 A3 2.05536 -0.00001 -0.00000 -0.00001 -0.00002 2.05535 A4 2.12216 -0.00001 -0.00000 -0.00003 -0.00003 2.12213 A5 1.87632 -0.00000 0.00000 -0.00000 -0.00000 1.87632 A6 1.92756 0.00000 -0.00000 0.00001 0.00000 1.92757 A7 1.91542 -0.00000 -0.00000 -0.00000 -0.00000 1.91541 A8 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A9 1.93010 0.00000 0.00000 -0.00000 -0.00000 1.93010 A10 1.88611 -0.00000 -0.00000 -0.00000 -0.00000 1.88610 A11 1.94171 0.00000 0.00000 0.00000 0.00000 1.94171 A12 1.94002 0.00000 0.00000 0.00000 0.00000 1.94002 A13 1.93982 -0.00000 0.00000 -0.00000 -0.00000 1.93982 A14 1.88083 -0.00000 -0.00000 -0.00000 -0.00000 1.88083 A15 1.88088 -0.00000 -0.00000 -0.00000 -0.00000 1.88088 A16 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A17 1.96707 0.00000 0.00000 0.00000 0.00000 1.96707 A18 1.90924 0.00000 0.00000 -0.00000 0.00000 1.90924 A19 1.90906 0.00000 0.00000 0.00000 0.00000 1.90906 A20 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91138 A21 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A22 1.85264 0.00000 -0.00000 0.00000 0.00000 1.85264 A23 1.96456 -0.00000 -0.00000 -0.00000 -0.00000 1.96456 A24 1.89543 0.00000 -0.00000 0.00000 -0.00000 1.89543 A25 1.89525 0.00000 0.00000 -0.00000 0.00000 1.89525 A26 1.92280 0.00000 -0.00000 0.00000 0.00000 1.92280 A27 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A28 1.86057 -0.00000 0.00000 0.00000 0.00000 1.86057 A29 1.88740 0.00000 -0.00000 0.00001 0.00001 1.88741 A30 1.93987 0.00000 0.00000 -0.00001 -0.00001 1.93986 A31 1.94689 -0.00000 0.00000 0.00000 0.00001 1.94690 A32 1.90939 -0.00000 -0.00000 -0.00000 -0.00001 1.90938 A33 1.90485 0.00000 0.00000 0.00001 0.00001 1.90486 A34 1.87512 0.00000 -0.00000 -0.00000 -0.00000 1.87512 D1 2.89027 0.00251 -0.00000 0.00000 0.00000 2.89027 D2 -0.26338 0.00157 0.00000 -0.00003 -0.00003 -0.26341 D3 0.02830 -0.00050 -0.00003 -0.00012 -0.00015 0.02814 D4 2.12441 -0.00050 -0.00003 -0.00013 -0.00016 2.12425 D5 -2.06649 -0.00050 -0.00003 -0.00014 -0.00017 -2.06666 D6 -3.10065 0.00050 -0.00003 -0.00009 -0.00012 -3.10078 D7 -1.00453 0.00050 -0.00003 -0.00010 -0.00013 -1.00466 D8 1.08775 0.00050 -0.00003 -0.00011 -0.00014 1.08761 D9 -3.12129 0.00000 -0.00008 0.00009 0.00001 -3.12128 D10 1.05644 -0.00000 -0.00008 0.00009 0.00000 1.05644 D11 -1.02118 -0.00000 -0.00008 0.00009 0.00000 -1.02118 D12 3.13443 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D13 1.00060 -0.00000 -0.00001 0.00000 -0.00001 1.00060 D14 -1.01610 -0.00000 -0.00001 0.00000 -0.00001 -1.01611 D15 -1.04401 0.00000 -0.00001 0.00001 0.00000 -1.04401 D16 3.10535 0.00000 -0.00001 0.00001 0.00000 3.10535 D17 1.08864 0.00000 -0.00001 0.00001 -0.00000 1.08864 D18 1.04364 0.00000 -0.00001 0.00001 0.00000 1.04364 D19 -1.09019 0.00000 -0.00001 0.00001 -0.00000 -1.09019 D20 -3.10689 0.00000 -0.00001 0.00001 -0.00000 -3.10689 D21 3.14108 -0.00000 -0.00000 0.00000 0.00000 3.14108 D22 -1.01134 -0.00000 -0.00000 0.00000 0.00000 -1.01134 D23 1.01103 0.00000 -0.00000 0.00000 0.00000 1.01103 D24 -1.04596 -0.00000 -0.00000 0.00000 0.00000 -1.04596 D25 1.08480 -0.00000 -0.00000 0.00000 0.00000 1.08480 D26 3.10717 0.00000 -0.00000 0.00000 0.00000 3.10717 D27 1.04502 -0.00000 -0.00000 0.00000 0.00000 1.04502 D28 -3.10741 -0.00000 -0.00000 0.00000 0.00000 -3.10740 D29 -1.08503 0.00000 -0.00000 0.00000 0.00000 -1.08503 D30 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 -1.02326 -0.00000 -0.00000 0.00000 0.00000 -1.02326 D32 1.02413 0.00000 -0.00000 0.00001 0.00001 1.02414 D33 1.01207 -0.00000 0.00000 0.00000 0.00000 1.01208 D34 3.13037 -0.00000 -0.00000 0.00000 0.00000 3.13038 D35 -1.10542 0.00000 -0.00000 0.00001 0.00001 -1.10541 D36 -1.01257 0.00000 0.00000 0.00000 0.00001 -1.01257 D37 1.10573 0.00000 0.00000 0.00000 0.00001 1.10573 D38 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.082338D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2069 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3619 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4375 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5226 -DE/DX = 0.0 ! ! R6 R(4,12) 1.098 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.8332 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.3992 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.7637 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.591 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5052 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.4411 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.7453 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5057 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5865 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0659 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2519 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1549 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1433 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7639 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7664 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5878 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7045 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3917 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3811 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5143 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4885 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1483 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5608 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6003 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5899 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1685 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1216 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.603 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.1403 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1465 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.5487 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.3997 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.1401 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4365 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 165.6 -DE/DX = 0.0025 ! ! D2 D(8,2,3,4) -15.0905 -DE/DX = 0.0016 ! ! D3 D(1,2,8,9) 1.6212 -DE/DX = -0.0005 ! ! D4 D(1,2,8,10) 121.72 -DE/DX = -0.0005 ! ! D5 D(1,2,8,11) -118.4009 -DE/DX = -0.0005 ! ! D6 D(3,2,8,9) -177.6542 -DE/DX = 0.0005 ! ! D7 D(3,2,8,10) -57.5554 -DE/DX = 0.0005 ! ! D8 D(3,2,8,11) 62.3237 -DE/DX = 0.0005 ! ! D9 D(2,3,4,7) -178.8368 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 60.5296 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.5096 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5895 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.3304 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2182 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8176 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9232 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3747 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7961 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.463 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0116 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9708 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9458 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9279 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9292 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1542 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0279 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8753 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0412 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1675 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9983 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6287 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6786 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9874 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3571 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3357 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.016 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3536 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467370 RMS(Int)= 0.00408215 Iteration 2 RMS(Cart)= 0.00015088 RMS(Int)= 0.00408013 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00408013 Iteration 1 RMS(Cart)= 0.00563094 RMS(Int)= 0.00156540 Iteration 2 RMS(Cart)= 0.00216054 RMS(Int)= 0.00174061 Iteration 3 RMS(Cart)= 0.00082876 RMS(Int)= 0.00188666 Iteration 4 RMS(Cart)= 0.00031788 RMS(Int)= 0.00195139 Iteration 5 RMS(Cart)= 0.00012192 RMS(Int)= 0.00197734 Iteration 6 RMS(Cart)= 0.00004676 RMS(Int)= 0.00198745 Iteration 7 RMS(Cart)= 0.00001794 RMS(Int)= 0.00199136 Iteration 8 RMS(Cart)= 0.00000688 RMS(Int)= 0.00199285 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00199343 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199365 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.738052 -1.836302 1.991663 2 6 0 -0.010402 -0.893283 1.796944 3 8 0 1.308890 -1.003972 2.116462 4 6 0 2.268746 -0.016239 1.704907 5 6 0 6.130335 0.053067 2.317696 6 6 0 4.754780 0.505094 1.816793 7 6 0 3.634146 -0.468530 2.204303 8 6 0 -0.496936 0.438007 1.254595 9 1 0 -1.574590 0.370071 1.104927 10 1 0 -0.277112 1.253482 1.952875 11 1 0 -0.016559 0.683863 0.300988 12 1 0 2.011989 0.965833 2.123603 13 1 0 2.266920 0.069292 0.610017 14 1 0 3.842542 -1.466293 1.797979 15 1 0 3.589143 -0.577411 3.295525 16 1 0 4.529645 1.503052 2.219180 17 1 0 4.782884 0.615497 0.723422 18 1 0 6.911818 0.764068 2.027857 19 1 0 6.144855 -0.032801 3.410807 20 1 0 6.399341 -0.926494 1.904788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206928 0.000000 3 O 2.213216 1.361938 0.000000 4 C 3.526429 2.443808 1.437469 0.000000 5 C 7.130972 6.235015 4.940056 3.910522 0.000000 6 C 5.973602 4.966167 3.773756 2.542572 1.532117 7 C 4.586081 3.691760 2.387724 1.522590 2.552622 8 C 2.402892 1.517627 2.466399 2.838682 6.723026 9 H 2.520750 2.126414 3.350471 3.909021 7.806226 10 H 3.124218 2.168882 2.763740 2.855709 6.529124 11 H 3.119321 2.173778 2.810969 2.771958 6.499948 12 H 3.928370 2.766421 2.091537 1.098042 4.222747 13 H 3.817079 2.742543 2.083048 1.098227 4.224028 14 H 4.599594 3.895320 2.595104 2.141998 2.795095 15 H 4.691427 3.911808 2.602248 2.142061 2.794872 16 H 6.241129 5.150994 4.082766 2.772072 2.162029 17 H 6.172560 5.138527 4.078219 2.771875 2.161866 18 H 8.079836 7.121606 5.875935 4.719247 1.095557 19 H 7.255411 6.421228 5.099515 4.234925 1.096575 20 H 7.195671 6.410736 5.095438 4.234422 1.096538 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.282148 4.334696 0.000000 9 H 6.370707 5.389138 1.090117 0.000000 10 H 5.089061 4.280944 1.095864 1.784063 0.000000 11 H 5.009521 4.275309 1.095706 1.781079 1.766658 12 H 2.798092 2.166865 2.707116 3.775736 2.313411 13 H 2.799229 2.168019 2.861875 3.884920 3.110895 14 H 2.172303 1.097296 4.769978 5.761760 4.938898 15 H 2.171906 1.097564 4.678943 5.688636 4.483615 16 H 1.099328 2.165473 5.227931 6.307685 4.820593 17 H 1.099291 2.165115 5.309439 6.373638 5.246154 18 H 2.182757 3.506218 7.456131 8.545535 7.205960 19 H 2.182320 2.819427 6.998878 8.066549 6.709825 20 H 2.182147 2.818819 7.059974 8.118154 7.023505 11 12 13 14 15 11 H 0.000000 12 H 2.741612 0.000000 13 H 2.384842 1.777560 0.000000 14 H 4.664420 3.061404 2.500372 0.000000 15 H 4.853777 2.498483 3.062426 1.759820 0.000000 16 H 5.001850 2.576108 3.124900 3.076773 2.524160 17 H 4.818483 3.124277 2.577067 2.524434 3.076323 18 H 7.140793 4.904917 4.905922 3.801028 3.800884 19 H 6.938847 4.442381 4.784687 3.155433 2.615636 20 H 6.806555 4.783057 4.443526 2.615341 3.154872 16 17 18 19 20 16 H 0.000000 17 H 1.757605 0.000000 18 H 2.501489 2.501197 0.000000 19 H 2.527394 3.081769 1.770815 0.000000 20 H 3.081768 2.527112 1.770813 1.769617 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6380359 0.7084289 0.6539337 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0091121680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003933 -0.026911 0.006615 Rot= 0.999987 0.005023 -0.000335 0.000768 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322546767 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000226060 0.000043681 0.000314588 2 6 -0.000438286 0.000903562 0.001817476 3 8 0.000110118 -0.001139887 -0.001965788 4 6 -0.000075501 0.000465490 0.000828562 5 6 0.000000361 0.000000613 0.000007489 6 6 0.000001299 -0.000000951 -0.000000727 7 6 -0.000006198 -0.000001993 0.000026231 8 6 0.000159431 -0.000263812 -0.001020841 9 1 0.000037777 -0.000039053 -0.000027064 10 1 -0.000078230 -0.000153202 -0.000011030 11 1 -0.000018945 0.000176245 -0.000025745 12 1 -0.000050625 -0.000098092 0.000032342 13 1 0.000120823 0.000116178 0.000047335 14 1 0.000012084 0.000002047 -0.000002219 15 1 0.000003904 -0.000008802 -0.000016757 16 1 0.000000531 -0.000006882 -0.000001831 17 1 -0.000001082 0.000001353 0.000004945 18 1 -0.000002088 -0.000002034 0.000001060 19 1 -0.000000448 0.000000533 -0.000009680 20 1 -0.000000984 0.000005004 0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965788 RMS 0.000443398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658208 RMS 0.000249470 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00142 0.00228 0.00243 0.00266 0.00336 Eigenvalues --- 0.03449 0.03557 0.04019 0.04158 0.04624 Eigenvalues --- 0.05185 0.05422 0.05469 0.05975 0.06389 Eigenvalues --- 0.06601 0.07976 0.08295 0.10736 0.11174 Eigenvalues --- 0.12848 0.13746 0.13927 0.14553 0.15001 Eigenvalues --- 0.15272 0.16063 0.16597 0.17747 0.18211 Eigenvalues --- 0.20742 0.21285 0.24244 0.26777 0.29095 Eigenvalues --- 0.29526 0.31537 0.32962 0.33818 0.34318 Eigenvalues --- 0.34611 0.34713 0.34794 0.34824 0.34868 Eigenvalues --- 0.34982 0.35045 0.35058 0.35411 0.35577 Eigenvalues --- 0.36932 0.43468 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.27025431D-05 EMin= 1.41877781D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00732850 RMS(Int)= 0.00005668 Iteration 2 RMS(Cart)= 0.00010990 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001791 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28076 -0.00012 0.00000 0.00003 0.00003 2.28080 R2 2.57369 -0.00008 0.00000 -0.00056 -0.00056 2.57313 R3 2.86790 0.00011 0.00000 -0.00003 -0.00003 2.86787 R4 2.71642 0.00006 0.00000 -0.00018 -0.00018 2.71624 R5 2.87728 0.00001 0.00000 0.00007 0.00007 2.87735 R6 2.07500 -0.00006 0.00000 -0.00015 -0.00015 2.07485 R7 2.07535 -0.00004 0.00000 -0.00004 -0.00004 2.07531 R8 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07223 -0.00001 0.00000 -0.00003 -0.00003 2.07219 R11 2.07216 -0.00001 0.00000 -0.00002 -0.00002 2.07214 R12 2.89931 -0.00000 0.00000 -0.00004 -0.00004 2.89928 R13 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R14 2.07736 -0.00000 0.00000 -0.00001 -0.00001 2.07735 R15 2.07359 0.00000 0.00000 0.00003 0.00003 2.07361 R16 2.07409 -0.00002 0.00000 -0.00008 -0.00008 2.07402 R17 2.06002 -0.00003 0.00000 -0.00008 -0.00008 2.05994 R18 2.07088 -0.00014 0.00000 -0.00003 -0.00003 2.07085 R19 2.07058 0.00005 0.00000 -0.00017 -0.00017 2.07042 A1 2.07449 -0.00055 0.00000 -0.00160 -0.00169 2.07280 A2 2.15290 0.00008 0.00000 0.00053 0.00043 2.15333 A3 2.05520 0.00049 0.00000 0.00190 0.00181 2.05701 A4 2.12212 0.00058 0.00000 0.00247 0.00247 2.12459 A5 1.87631 -0.00005 0.00000 -0.00019 -0.00019 1.87611 A6 1.92757 -0.00010 0.00000 -0.00088 -0.00088 1.92668 A7 1.91542 0.00018 0.00000 0.00131 0.00131 1.91672 A8 1.92869 0.00005 0.00000 0.00010 0.00009 1.92879 A9 1.93010 -0.00007 0.00000 -0.00025 -0.00025 1.92985 A10 1.88610 -0.00000 0.00000 -0.00006 -0.00006 1.88604 A11 1.94170 0.00000 0.00000 -0.00001 -0.00001 1.94170 A12 1.94002 -0.00000 0.00000 -0.00003 -0.00003 1.93999 A13 1.93982 0.00000 0.00000 0.00001 0.00001 1.93983 A14 1.88084 0.00000 0.00000 0.00002 0.00002 1.88085 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88089 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96706 0.00000 0.00000 -0.00001 -0.00001 1.96705 A18 1.90925 -0.00000 0.00000 -0.00004 -0.00004 1.90921 A19 1.90906 0.00000 0.00000 0.00001 0.00001 1.90907 A20 1.91139 -0.00000 0.00000 -0.00002 -0.00002 1.91137 A21 1.91094 -0.00000 0.00000 0.00005 0.00005 1.91099 A22 1.85264 0.00000 0.00000 -0.00001 -0.00001 1.85263 A23 1.96455 -0.00001 0.00000 -0.00001 -0.00001 1.96454 A24 1.89543 0.00001 0.00000 0.00006 0.00006 1.89550 A25 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89524 A26 1.92281 -0.00000 0.00000 -0.00010 -0.00010 1.92271 A27 1.92199 0.00000 0.00000 0.00009 0.00009 1.92208 A28 1.86057 -0.00000 0.00000 -0.00004 -0.00004 1.86053 A29 1.88738 -0.00008 0.00000 -0.00054 -0.00054 1.88683 A30 1.93987 -0.00013 0.00000 0.00028 0.00028 1.94015 A31 1.94690 0.00028 0.00000 0.00061 0.00061 1.94751 A32 1.90939 0.00002 0.00000 -0.00117 -0.00117 1.90822 A33 1.90487 -0.00006 0.00000 0.00094 0.00094 1.90582 A34 1.87512 -0.00004 0.00000 -0.00014 -0.00014 1.87498 D1 2.95310 0.00115 0.00000 0.00000 0.00000 2.95310 D2 -0.22430 0.00166 0.00000 0.02517 0.02515 -0.19914 D3 0.01571 0.00025 0.00000 -0.00372 -0.00371 0.01200 D4 2.11182 0.00015 0.00000 -0.00533 -0.00533 2.10649 D5 -2.07908 0.00020 0.00000 -0.00490 -0.00490 -2.08398 D6 -3.08834 -0.00027 0.00000 -0.03007 -0.03007 -3.11842 D7 -0.99224 -0.00037 0.00000 -0.03168 -0.03168 -1.02392 D8 1.10005 -0.00032 0.00000 -0.03125 -0.03125 1.06879 D9 -3.12128 0.00000 0.00000 -0.01066 -0.01066 -3.13195 D10 1.05645 0.00003 0.00000 -0.01014 -0.01014 1.04630 D11 -1.02118 -0.00001 0.00000 -0.01033 -0.01033 -1.03152 D12 3.13442 0.00009 0.00000 0.00109 0.00109 3.13551 D13 1.00060 0.00009 0.00000 0.00117 0.00117 1.00177 D14 -1.01611 0.00009 0.00000 0.00119 0.00119 -1.01491 D15 -1.04401 -0.00003 0.00000 -0.00006 -0.00006 -1.04407 D16 3.10535 -0.00003 0.00000 0.00003 0.00003 3.10537 D17 1.08864 -0.00003 0.00000 0.00005 0.00005 1.08869 D18 1.04364 -0.00005 0.00000 -0.00024 -0.00024 1.04340 D19 -1.09018 -0.00005 0.00000 -0.00015 -0.00015 -1.09034 D20 -3.10689 -0.00005 0.00000 -0.00013 -0.00013 -3.10702 D21 3.14108 0.00000 0.00000 0.00002 0.00002 3.14111 D22 -1.01135 -0.00000 0.00000 -0.00003 -0.00003 -1.01137 D23 1.01103 -0.00000 0.00000 -0.00005 -0.00005 1.01098 D24 -1.04596 0.00000 0.00000 0.00002 0.00002 -1.04594 D25 1.08479 -0.00000 0.00000 -0.00003 -0.00003 1.08476 D26 3.10717 -0.00000 0.00000 -0.00006 -0.00006 3.10712 D27 1.04502 0.00000 0.00000 0.00001 0.00001 1.04504 D28 -3.10740 -0.00000 0.00000 -0.00004 -0.00004 -3.10744 D29 -1.08502 -0.00000 0.00000 -0.00006 -0.00006 -1.08508 D30 -3.14156 -0.00000 0.00000 -0.00025 -0.00025 3.14138 D31 -1.02326 0.00000 0.00000 -0.00024 -0.00024 -1.02350 D32 1.02414 -0.00000 0.00000 -0.00029 -0.00029 1.02385 D33 1.01208 -0.00000 0.00000 -0.00018 -0.00018 1.01189 D34 3.13038 0.00000 0.00000 -0.00018 -0.00018 3.13020 D35 -1.10541 -0.00000 0.00000 -0.00023 -0.00023 -1.10564 D36 -1.01257 -0.00000 0.00000 -0.00020 -0.00020 -1.01277 D37 1.10573 0.00000 0.00000 -0.00019 -0.00019 1.10554 D38 -3.13005 -0.00000 0.00000 -0.00024 -0.00024 -3.13030 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.033102 0.001800 NO RMS Displacement 0.007338 0.001200 NO Predicted change in Energy=-3.646903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.737816 -1.833141 2.003261 2 6 0 -0.012387 -0.888190 1.809516 3 8 0 1.309449 -1.003393 2.115359 4 6 0 2.269174 -0.015052 1.705292 5 6 0 6.131054 0.051816 2.316604 6 6 0 4.755347 0.505549 1.817661 7 6 0 3.634806 -0.469231 2.202446 8 6 0 -0.498472 0.437116 1.252352 9 1 0 -1.573460 0.361743 1.088092 10 1 0 -0.294629 1.257884 1.949251 11 1 0 -0.005512 0.681096 0.304808 12 1 0 2.012671 0.965527 2.127420 13 1 0 2.267123 0.074349 0.610735 14 1 0 3.842956 -1.465612 1.792585 15 1 0 3.590316 -0.581911 3.293263 16 1 0 4.530446 1.502191 2.223397 17 1 0 4.783067 0.619544 0.724653 18 1 0 6.912468 0.763705 2.028785 19 1 0 6.145933 -0.037576 3.409411 20 1 0 6.399849 -0.926415 1.900443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206945 0.000000 3 O 2.211864 1.361640 0.000000 4 C 3.526503 2.445149 1.437374 0.000000 5 C 7.129700 6.235593 4.939822 3.910536 0.000000 6 C 5.973170 4.967279 3.773558 2.542579 1.532119 7 C 4.584730 3.692145 2.387508 1.522626 2.552602 8 C 2.403168 1.517613 2.467474 2.840683 6.725452 9 H 2.520585 2.125967 3.351125 3.910083 7.807998 10 H 3.123102 2.169060 2.777414 2.872798 6.548202 11 H 3.121281 2.174133 2.800843 2.760466 6.488510 12 H 3.925957 2.763727 2.090768 1.097962 4.222764 13 H 3.821951 2.749495 2.083881 1.098204 4.223797 14 H 4.600320 3.898381 2.595474 2.142086 2.795098 15 H 4.686407 3.908296 2.601434 2.142054 2.794785 16 H 6.239189 5.150005 4.082211 2.771968 2.161995 17 H 6.175002 5.142623 4.078481 2.772007 2.161872 18 H 8.079054 7.122531 5.875708 4.719246 1.095552 19 H 7.251711 6.419354 5.098916 4.234830 1.096558 20 H 7.195762 6.412994 5.095516 4.234517 1.096529 6 7 8 9 10 6 C 0.000000 7 C 1.534232 0.000000 8 C 5.284589 4.336834 0.000000 9 H 6.372343 5.390578 1.090074 0.000000 10 H 5.107404 4.299707 1.095847 1.783276 0.000000 11 H 4.998532 4.263355 1.095616 1.781568 1.766484 12 H 2.798178 2.166905 2.711236 3.782208 2.332563 13 H 2.798904 2.167851 2.862130 3.880792 3.123292 14 H 2.172225 1.097310 4.770768 5.759610 4.955964 15 H 2.171927 1.097523 4.682085 5.693667 4.503777 16 H 1.099317 2.165436 5.231379 6.312464 4.839027 17 H 1.099286 2.165134 5.310970 6.372126 5.262139 18 H 2.182748 3.506189 7.458655 8.547365 7.224457 19 H 2.182288 2.819370 7.001882 8.070750 6.729867 20 H 2.182146 2.818809 7.061591 8.117446 7.041986 11 12 13 14 15 11 H 0.000000 12 H 2.734205 0.000000 13 H 2.372046 1.777436 0.000000 14 H 4.651080 3.061453 2.500300 0.000000 15 H 4.843142 2.498543 3.062266 1.759769 0.000000 16 H 4.993004 2.576123 3.124426 3.076702 2.524270 17 H 4.807343 3.124509 2.576856 2.524314 3.076346 18 H 7.130033 4.904943 4.905640 3.800993 3.800826 19 H 6.927865 4.442248 4.784378 3.155489 2.615524 20 H 6.794026 4.783125 4.443455 2.615352 3.154696 16 17 18 19 20 16 H 0.000000 17 H 1.757589 0.000000 18 H 2.501452 2.501178 0.000000 19 H 2.527313 3.081742 1.770807 0.000000 20 H 3.081736 2.527143 1.770807 1.769602 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6359028 0.7083591 0.6537822 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9930692674 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001943 -0.004510 0.004651 Rot= 0.999999 0.001099 -0.000314 0.000239 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322583150 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000297568 0.000518630 0.001385259 2 6 0.000282214 -0.000396755 -0.001347009 3 8 0.000203309 -0.000776412 -0.001153041 4 6 -0.000188444 0.000631188 0.001086073 5 6 -0.000004992 0.000002840 -0.000003534 6 6 0.000009687 0.000000287 -0.000000965 7 6 -0.000007021 0.000004048 0.000013033 8 6 0.000009062 0.000007122 0.000008927 9 1 0.000000001 -0.000004672 -0.000002217 10 1 0.000002868 0.000004433 -0.000002702 11 1 -0.000005573 -0.000001346 -0.000000047 12 1 -0.000016495 0.000007787 0.000004267 13 1 0.000008807 0.000005720 0.000013818 14 1 -0.000001051 -0.000000039 -0.000002672 15 1 0.000004402 -0.000001148 -0.000000934 16 1 -0.000002537 -0.000000784 0.000000322 17 1 -0.000000979 0.000000794 0.000000655 18 1 0.000001472 -0.000000404 0.000000679 19 1 0.000001364 -0.000000643 0.000000383 20 1 0.000001474 -0.000000648 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385259 RMS 0.000363237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863497 RMS 0.000248979 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-05 DEPred=-3.65D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 1.1852D+00 1.8807D-01 Trust test= 9.98D-01 RLast= 6.27D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00228 0.00243 0.00266 0.00334 Eigenvalues --- 0.03451 0.03557 0.04019 0.04158 0.04624 Eigenvalues --- 0.05186 0.05422 0.05470 0.05974 0.06393 Eigenvalues --- 0.06593 0.07976 0.08296 0.10732 0.11172 Eigenvalues --- 0.12846 0.13749 0.13920 0.14552 0.15003 Eigenvalues --- 0.15275 0.16064 0.16597 0.17745 0.18191 Eigenvalues --- 0.20735 0.21269 0.24243 0.26807 0.29096 Eigenvalues --- 0.29526 0.31536 0.32965 0.33819 0.34321 Eigenvalues --- 0.34612 0.34714 0.34794 0.34824 0.34868 Eigenvalues --- 0.34984 0.35045 0.35060 0.35448 0.35581 Eigenvalues --- 0.36931 0.43461 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.08654557D-07 EMin= 1.42688394D-03 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.00165954 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28080 -0.00000 0.00000 -0.00001 -0.00001 2.28079 R2 2.57313 0.00001 -0.00000 -0.00002 -0.00002 2.57310 R3 2.86787 0.00000 -0.00000 0.00004 0.00004 2.86791 R4 2.71624 -0.00000 -0.00000 -0.00005 -0.00005 2.71620 R5 2.87735 0.00000 0.00000 0.00000 0.00000 2.87735 R6 2.07485 0.00001 -0.00000 0.00001 0.00001 2.07486 R7 2.07531 -0.00001 -0.00000 -0.00003 -0.00003 2.07528 R8 2.89528 -0.00000 0.00000 -0.00001 -0.00001 2.89527 R9 2.07029 0.00000 -0.00000 0.00000 0.00000 2.07029 R10 2.07219 0.00000 -0.00000 0.00000 0.00000 2.07220 R11 2.07214 0.00000 -0.00000 0.00000 0.00000 2.07214 R12 2.89928 0.00001 -0.00000 0.00002 0.00002 2.89930 R13 2.07741 -0.00000 -0.00000 0.00000 0.00000 2.07741 R14 2.07735 -0.00000 -0.00000 -0.00000 -0.00000 2.07735 R15 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 R16 2.07402 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 R17 2.05994 0.00000 -0.00000 0.00001 0.00001 2.05995 R18 2.07085 0.00000 -0.00000 -0.00001 -0.00001 2.07084 R19 2.07042 -0.00000 -0.00000 0.00001 0.00001 2.07042 A1 2.07280 0.00005 -0.00000 0.00009 0.00009 2.07289 A2 2.15333 -0.00003 0.00000 -0.00010 -0.00010 2.15323 A3 2.05701 -0.00003 0.00000 0.00001 0.00001 2.05702 A4 2.12459 0.00001 0.00001 0.00021 0.00021 2.12481 A5 1.87611 0.00001 -0.00000 0.00004 0.00004 1.87616 A6 1.92668 -0.00001 -0.00000 -0.00002 -0.00002 1.92667 A7 1.91672 0.00001 0.00000 -0.00003 -0.00002 1.91670 A8 1.92879 0.00001 0.00000 0.00001 0.00001 1.92880 A9 1.92985 -0.00000 -0.00000 0.00002 0.00002 1.92986 A10 1.88604 -0.00000 -0.00000 -0.00003 -0.00003 1.88601 A11 1.94170 0.00000 -0.00000 0.00001 0.00001 1.94170 A12 1.93999 0.00000 -0.00000 0.00001 0.00001 1.94000 A13 1.93983 0.00000 0.00000 0.00001 0.00001 1.93983 A14 1.88085 -0.00000 0.00000 -0.00001 -0.00001 1.88084 A15 1.88089 -0.00000 0.00000 -0.00001 -0.00001 1.88088 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96705 0.00000 -0.00000 0.00002 0.00002 1.96707 A18 1.90921 0.00000 -0.00000 0.00002 0.00002 1.90923 A19 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90908 A20 1.91137 -0.00000 -0.00000 -0.00003 -0.00003 1.91134 A21 1.91099 -0.00000 0.00000 -0.00001 -0.00001 1.91098 A22 1.85263 0.00000 -0.00000 -0.00001 -0.00001 1.85263 A23 1.96454 -0.00000 -0.00000 -0.00003 -0.00003 1.96451 A24 1.89550 -0.00000 0.00000 -0.00003 -0.00003 1.89547 A25 1.89524 0.00000 -0.00000 0.00007 0.00007 1.89531 A26 1.92271 0.00000 -0.00000 -0.00002 -0.00002 1.92269 A27 1.92208 -0.00000 0.00000 0.00000 0.00000 1.92208 A28 1.86053 -0.00000 -0.00000 0.00001 0.00001 1.86054 A29 1.88683 -0.00001 -0.00000 -0.00010 -0.00010 1.88673 A30 1.94015 0.00001 0.00000 0.00019 0.00019 1.94035 A31 1.94751 0.00000 0.00000 -0.00008 -0.00008 1.94743 A32 1.90822 0.00000 -0.00000 0.00002 0.00001 1.90823 A33 1.90582 -0.00000 0.00000 -0.00007 -0.00007 1.90575 A34 1.87498 -0.00000 -0.00000 0.00004 0.00004 1.87502 D1 2.95310 0.00186 0.00000 0.00000 -0.00000 2.95310 D2 -0.19914 0.00116 0.00005 0.00016 0.00021 -0.19893 D3 0.01200 -0.00037 -0.00001 0.00064 0.00064 0.01264 D4 2.10649 -0.00037 -0.00001 0.00072 0.00071 2.10720 D5 -2.08398 -0.00036 -0.00001 0.00085 0.00084 -2.08314 D6 -3.11842 0.00037 -0.00006 0.00047 0.00041 -3.11801 D7 -1.02392 0.00037 -0.00007 0.00055 0.00048 -1.02344 D8 1.06879 0.00037 -0.00007 0.00068 0.00061 1.06940 D9 -3.13195 -0.00001 -0.00002 -0.00288 -0.00291 -3.13485 D10 1.04630 -0.00001 -0.00002 -0.00291 -0.00293 1.04337 D11 -1.03152 -0.00001 -0.00002 -0.00285 -0.00288 -1.03439 D12 3.13551 0.00001 0.00000 -0.00030 -0.00030 3.13521 D13 1.00177 0.00001 0.00000 -0.00023 -0.00023 1.00154 D14 -1.01491 0.00001 0.00000 -0.00026 -0.00026 -1.01517 D15 -1.04407 -0.00000 -0.00000 -0.00029 -0.00029 -1.04436 D16 3.10537 -0.00000 0.00000 -0.00022 -0.00022 3.10516 D17 1.08869 -0.00000 0.00000 -0.00025 -0.00025 1.08844 D18 1.04340 -0.00000 -0.00000 -0.00030 -0.00030 1.04310 D19 -1.09034 -0.00000 -0.00000 -0.00024 -0.00024 -1.09057 D20 -3.10702 -0.00000 -0.00000 -0.00027 -0.00027 -3.10729 D21 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D22 -1.01137 -0.00000 -0.00000 0.00000 0.00000 -1.01137 D23 1.01098 0.00000 -0.00000 0.00001 0.00001 1.01099 D24 -1.04594 0.00000 0.00000 0.00001 0.00001 -1.04594 D25 1.08476 -0.00000 -0.00000 -0.00000 -0.00000 1.08476 D26 3.10712 0.00000 -0.00000 0.00000 0.00000 3.10712 D27 1.04504 0.00000 0.00000 0.00001 0.00001 1.04505 D28 -3.10744 -0.00000 -0.00000 0.00000 0.00000 -3.10744 D29 -1.08508 -0.00000 -0.00000 0.00001 0.00001 -1.08508 D30 3.14138 0.00000 -0.00000 0.00011 0.00011 3.14149 D31 -1.02350 -0.00000 -0.00000 0.00004 0.00004 -1.02346 D32 1.02385 -0.00000 -0.00000 0.00003 0.00003 1.02388 D33 1.01189 0.00000 -0.00000 0.00009 0.00009 1.01198 D34 3.13020 -0.00000 -0.00000 0.00002 0.00002 3.13022 D35 -1.10564 -0.00000 -0.00000 0.00002 0.00002 -1.10562 D36 -1.01277 0.00000 -0.00000 0.00012 0.00012 -1.01265 D37 1.10554 0.00000 -0.00000 0.00005 0.00005 1.10559 D38 -3.13030 -0.00000 -0.00000 0.00004 0.00004 -3.13025 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006122 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-5.118672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.738016 -1.833227 2.002331 2 6 0 -0.012412 -0.888326 1.809024 3 8 0 1.309736 -1.004391 2.113133 4 6 0 2.269518 -0.016010 1.703386 5 6 0 6.130916 0.052324 2.317567 6 6 0 4.755457 0.505321 1.817295 7 6 0 3.634860 -0.469438 2.202020 8 6 0 -0.498673 0.437811 1.253938 9 1 0 -1.573960 0.363067 1.091332 10 1 0 -0.293325 1.257919 1.951164 11 1 0 -0.007176 0.682301 0.305763 12 1 0 2.012299 0.964735 2.124709 13 1 0 2.268399 0.072771 0.608790 14 1 0 3.843586 -1.466086 1.793094 15 1 0 3.589583 -0.581269 3.292890 16 1 0 4.529993 1.502215 2.222101 17 1 0 4.783927 0.618485 0.724221 18 1 0 6.912361 0.764189 2.029772 19 1 0 6.145044 -0.036235 3.410453 20 1 0 6.400266 -0.926156 1.902348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206941 0.000000 3 O 2.211908 1.361627 0.000000 4 C 3.526600 2.445260 1.437349 0.000000 5 C 7.130000 6.235697 4.939859 3.910535 0.000000 6 C 5.973382 4.967383 3.773559 2.542569 1.532111 7 C 4.584958 3.692222 2.387525 1.522627 2.552622 8 C 2.403120 1.517633 2.467490 2.840922 6.725426 9 H 2.520402 2.125912 3.351078 3.910324 7.808029 10 H 3.123388 2.169213 2.777424 2.872708 6.546646 11 H 3.120953 2.174095 2.801031 2.761217 6.490023 12 H 3.925277 2.762779 2.090738 1.097968 4.222877 13 H 3.822736 2.750703 2.083833 1.098191 4.223669 14 H 4.601049 3.899074 2.595377 2.142069 2.795088 15 H 4.686263 3.907750 2.601646 2.142105 2.794828 16 H 6.239022 5.149637 4.082279 2.771970 2.162001 17 H 6.175460 5.143164 4.078333 2.771931 2.161867 18 H 8.079331 7.122641 5.875732 4.719240 1.095552 19 H 7.251794 6.419104 5.099075 4.234878 1.096559 20 H 7.196377 6.413468 5.095492 4.234505 1.096530 6 7 8 9 10 6 C 0.000000 7 C 1.534245 0.000000 8 C 5.284678 4.336826 0.000000 9 H 6.372502 5.390593 1.090077 0.000000 10 H 5.106322 4.298526 1.095842 1.783283 0.000000 11 H 4.999872 4.264589 1.095619 1.781528 1.766511 12 H 2.798300 2.166918 2.709405 3.780361 2.330660 13 H 2.798758 2.167854 2.864639 3.883405 3.125535 14 H 2.172220 1.097312 4.771868 5.760909 4.955726 15 H 2.171939 1.097521 4.680779 5.692171 4.501091 16 H 1.099317 2.165428 5.230467 6.311461 4.837095 17 H 1.099284 2.165137 5.312166 6.373596 5.262390 18 H 2.182749 3.506211 7.458677 8.547468 7.223008 19 H 2.182290 2.819397 7.001019 8.069745 6.727329 20 H 2.182145 2.818841 7.062309 8.118381 7.041074 11 12 13 14 15 11 H 0.000000 12 H 2.732510 0.000000 13 H 2.375203 1.777412 0.000000 14 H 4.653610 3.061449 2.500374 0.000000 15 H 4.843161 2.498520 3.062301 1.759774 0.000000 16 H 4.993046 2.576267 3.124242 3.076688 2.524255 17 H 4.809765 3.124608 2.576628 2.524315 3.076349 18 H 7.131542 4.905082 4.905470 3.800990 3.800865 19 H 6.928579 4.442371 4.784306 3.155477 2.615581 20 H 6.796434 4.783217 4.443363 2.615353 3.154757 16 17 18 19 20 16 H 0.000000 17 H 1.757585 0.000000 18 H 2.501469 2.501184 0.000000 19 H 2.527330 3.081743 1.770801 0.000000 20 H 3.081744 2.527142 1.770803 1.769599 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6364228 0.7083193 0.6537612 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9899558267 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000031 0.001185 -0.000475 Rot= 1.000000 -0.000229 0.000003 -0.000022 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322583183 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000283467 0.000505117 0.001400601 2 6 0.000284027 -0.000360518 -0.001383920 3 8 0.000197265 -0.000813543 -0.001129395 4 6 -0.000207189 0.000664415 0.001112354 5 6 -0.000001120 0.000000401 -0.000000280 6 6 0.000001017 0.000000777 0.000000285 7 6 0.000000708 -0.000000911 -0.000001179 8 6 0.000001821 -0.000000529 0.000008848 9 1 0.000000561 -0.000000046 -0.000001942 10 1 0.000001739 0.000000713 -0.000001367 11 1 0.000006681 0.000000776 0.000000335 12 1 0.000000198 0.000001251 0.000000540 13 1 -0.000002151 0.000002427 -0.000003064 14 1 -0.000000151 0.000000051 -0.000000634 15 1 -0.000000441 -0.000000109 -0.000000975 16 1 0.000000043 -0.000000217 0.000000335 17 1 -0.000000753 0.000000307 -0.000000036 18 1 0.000000353 0.000000083 0.000000036 19 1 0.000000515 -0.000000525 -0.000000011 20 1 0.000000345 0.000000081 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400601 RMS 0.000367905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865972 RMS 0.000249285 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-08 DEPred=-5.12D-08 R= 6.47D-01 Trust test= 6.47D-01 RLast= 5.34D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00142 0.00229 0.00245 0.00275 0.00420 Eigenvalues --- 0.03428 0.03558 0.04019 0.04158 0.04624 Eigenvalues --- 0.05180 0.05422 0.05470 0.05971 0.06363 Eigenvalues --- 0.06590 0.07974 0.08296 0.10739 0.11160 Eigenvalues --- 0.12831 0.13686 0.13934 0.14547 0.15021 Eigenvalues --- 0.15324 0.16059 0.16597 0.17780 0.19441 Eigenvalues --- 0.20818 0.21586 0.24266 0.25908 0.29065 Eigenvalues --- 0.29525 0.31528 0.32839 0.33501 0.34207 Eigenvalues --- 0.34522 0.34693 0.34764 0.34801 0.34840 Eigenvalues --- 0.34881 0.34999 0.35046 0.35088 0.35568 Eigenvalues --- 0.36931 0.44282 0.900201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.92988822D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79541 0.20459 Iteration 1 RMS(Cart)= 0.00038834 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28079 -0.00000 0.00000 -0.00001 -0.00001 2.28078 R2 2.57310 -0.00000 0.00000 0.00002 0.00003 2.57313 R3 2.86791 -0.00000 -0.00001 0.00001 0.00000 2.86791 R4 2.71620 0.00000 0.00001 0.00003 0.00004 2.71623 R5 2.87735 -0.00000 -0.00000 -0.00000 -0.00000 2.87735 R6 2.07486 0.00000 -0.00000 0.00001 0.00001 2.07486 R7 2.07528 0.00000 0.00001 -0.00000 0.00000 2.07528 R8 2.89527 0.00000 0.00000 -0.00001 -0.00000 2.89527 R9 2.07029 0.00000 -0.00000 0.00000 0.00000 2.07029 R10 2.07220 0.00000 -0.00000 0.00000 0.00000 2.07220 R11 2.07214 0.00000 -0.00000 0.00000 0.00000 2.07214 R12 2.89930 0.00000 -0.00000 0.00001 0.00000 2.89931 R13 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 R14 2.07735 0.00000 0.00000 -0.00000 0.00000 2.07735 R15 2.07362 -0.00000 -0.00000 0.00000 0.00000 2.07362 R16 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 R17 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05994 R18 2.07084 -0.00000 0.00000 0.00000 0.00001 2.07085 R19 2.07042 0.00000 -0.00000 0.00000 0.00000 2.07042 A1 2.07289 0.00003 -0.00002 0.00011 0.00009 2.07298 A2 2.15323 -0.00000 0.00002 -0.00001 0.00001 2.15324 A3 2.05702 -0.00003 -0.00000 -0.00010 -0.00011 2.05692 A4 2.12481 -0.00005 -0.00004 -0.00014 -0.00018 2.12462 A5 1.87616 0.00000 -0.00001 0.00001 0.00000 1.87616 A6 1.92667 0.00000 0.00000 -0.00003 -0.00003 1.92664 A7 1.91670 -0.00000 0.00000 0.00002 0.00002 1.91673 A8 1.92880 0.00000 -0.00000 0.00001 0.00001 1.92880 A9 1.92986 0.00000 -0.00000 0.00000 -0.00000 1.92986 A10 1.88601 -0.00000 0.00001 -0.00001 -0.00001 1.88601 A11 1.94170 0.00000 -0.00000 0.00001 0.00000 1.94171 A12 1.94000 0.00000 -0.00000 0.00001 0.00000 1.94001 A13 1.93983 0.00000 -0.00000 0.00001 0.00000 1.93984 A14 1.88084 -0.00000 0.00000 -0.00001 -0.00000 1.88084 A15 1.88088 -0.00000 0.00000 -0.00001 -0.00000 1.88088 A16 1.87776 -0.00000 0.00000 -0.00001 -0.00000 1.87776 A17 1.96707 0.00000 -0.00000 0.00001 0.00000 1.96707 A18 1.90923 -0.00000 -0.00000 0.00000 0.00000 1.90923 A19 1.90908 0.00000 -0.00000 0.00001 0.00001 1.90908 A20 1.91134 0.00000 0.00001 -0.00001 -0.00000 1.91134 A21 1.91098 -0.00000 0.00000 -0.00001 -0.00001 1.91097 A22 1.85263 0.00000 0.00000 -0.00000 0.00000 1.85263 A23 1.96451 0.00000 0.00001 -0.00000 0.00000 1.96452 A24 1.89547 -0.00000 0.00001 -0.00001 -0.00000 1.89547 A25 1.89531 -0.00000 -0.00001 0.00001 -0.00000 1.89531 A26 1.92269 0.00000 0.00000 -0.00000 0.00000 1.92269 A27 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A28 1.86054 0.00000 -0.00000 0.00000 0.00000 1.86054 A29 1.88673 0.00000 0.00002 0.00001 0.00004 1.88677 A30 1.94035 0.00000 -0.00004 -0.00001 -0.00004 1.94030 A31 1.94743 -0.00001 0.00002 -0.00000 0.00002 1.94745 A32 1.90823 0.00000 -0.00000 0.00002 0.00002 1.90825 A33 1.90575 0.00000 0.00001 0.00001 0.00002 1.90577 A34 1.87502 -0.00000 -0.00001 -0.00004 -0.00005 1.87498 D1 2.95310 0.00187 0.00000 0.00000 -0.00000 2.95310 D2 -0.19893 0.00116 -0.00004 0.00001 -0.00003 -0.19896 D3 0.01264 -0.00037 -0.00013 -0.00055 -0.00068 0.01196 D4 2.10720 -0.00037 -0.00014 -0.00052 -0.00066 2.10654 D5 -2.08314 -0.00037 -0.00017 -0.00057 -0.00074 -2.08388 D6 -3.11801 0.00037 -0.00008 -0.00056 -0.00064 -3.11865 D7 -1.02344 0.00037 -0.00010 -0.00053 -0.00063 -1.02407 D8 1.06940 0.00037 -0.00013 -0.00058 -0.00070 1.06870 D9 -3.13485 0.00000 0.00059 -0.00023 0.00036 -3.13449 D10 1.04337 0.00000 0.00060 -0.00023 0.00037 1.04374 D11 -1.03439 0.00000 0.00059 -0.00021 0.00038 -1.03401 D12 3.13521 -0.00000 0.00006 -0.00001 0.00005 3.13526 D13 1.00154 -0.00000 0.00005 -0.00000 0.00005 1.00159 D14 -1.01517 -0.00000 0.00005 -0.00001 0.00005 -1.01513 D15 -1.04436 0.00000 0.00006 -0.00004 0.00002 -1.04434 D16 3.10516 0.00000 0.00004 -0.00003 0.00002 3.10518 D17 1.08844 0.00000 0.00005 -0.00003 0.00002 1.08846 D18 1.04310 -0.00000 0.00006 -0.00005 0.00001 1.04312 D19 -1.09057 -0.00000 0.00005 -0.00003 0.00001 -1.09056 D20 -3.10729 -0.00000 0.00005 -0.00004 0.00001 -3.10727 D21 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D22 -1.01137 -0.00000 -0.00000 0.00000 0.00000 -1.01137 D23 1.01099 0.00000 -0.00000 0.00001 0.00000 1.01100 D24 -1.04594 -0.00000 -0.00000 0.00000 0.00000 -1.04593 D25 1.08476 -0.00000 0.00000 0.00000 0.00000 1.08476 D26 3.10712 0.00000 -0.00000 0.00001 0.00001 3.10713 D27 1.04505 -0.00000 -0.00000 0.00000 0.00000 1.04505 D28 -3.10744 -0.00000 -0.00000 0.00000 0.00000 -3.10744 D29 -1.08508 0.00000 -0.00000 0.00001 0.00001 -1.08507 D30 3.14149 -0.00000 -0.00002 0.00002 0.00000 3.14149 D31 -1.02346 -0.00000 -0.00001 0.00001 0.00000 -1.02346 D32 1.02388 0.00000 -0.00001 0.00001 0.00001 1.02388 D33 1.01198 -0.00000 -0.00002 0.00002 0.00000 1.01199 D34 3.13022 -0.00000 -0.00000 0.00001 0.00000 3.13022 D35 -1.10562 0.00000 -0.00000 0.00001 0.00000 -1.10562 D36 -1.01265 -0.00000 -0.00002 0.00003 0.00001 -1.01264 D37 1.10559 0.00000 -0.00001 0.00002 0.00001 1.10559 D38 -3.13025 0.00000 -0.00001 0.00002 0.00001 -3.13025 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.174203D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.738215 -1.833119 2.002462 2 6 0 -0.012442 -0.888357 1.809155 3 8 0 1.309655 -1.004433 2.113550 4 6 0 2.269389 -0.016027 1.703680 5 6 0 6.130869 0.052344 2.317352 6 6 0 4.755336 0.505346 1.817293 7 6 0 3.634806 -0.469458 2.202105 8 6 0 -0.498385 0.437773 1.253769 9 1 0 -1.573535 0.362977 1.090291 10 1 0 -0.293630 1.257828 1.951236 11 1 0 -0.006120 0.682415 0.306031 12 1 0 2.012210 0.964698 2.125079 13 1 0 2.268121 0.072807 0.609087 14 1 0 3.843496 -1.466077 1.793089 15 1 0 3.589673 -0.581357 3.292973 16 1 0 4.529906 1.502209 2.222193 17 1 0 4.783650 0.618580 0.724222 18 1 0 6.912264 0.764242 2.029500 19 1 0 6.145149 -0.036287 3.410230 20 1 0 6.400187 -0.926103 1.902033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206935 0.000000 3 O 2.211975 1.361642 0.000000 4 C 3.526582 2.445166 1.437369 0.000000 5 C 7.130108 6.235659 4.939880 3.910536 0.000000 6 C 5.973426 4.967311 3.773582 2.542572 1.532109 7 C 4.585057 3.692195 2.387545 1.522626 2.552624 8 C 2.403125 1.517635 2.467426 2.840586 6.725085 9 H 2.520447 2.125938 3.351067 3.909981 7.807689 10 H 3.123177 2.169185 2.777533 2.872814 6.546863 11 H 3.121178 2.174108 2.800686 2.760287 6.488838 12 H 3.925258 2.762758 2.090739 1.097971 4.222879 13 H 3.822579 2.750448 2.083869 1.098192 4.223672 14 H 4.601156 3.899009 2.595412 2.142067 2.795090 15 H 4.686464 3.907837 2.601637 2.142101 2.794833 16 H 6.239055 5.149595 4.082288 2.771973 2.162000 17 H 6.175413 5.142999 4.078363 2.771925 2.161870 18 H 8.079409 7.122583 5.875756 4.719244 1.095553 19 H 7.251973 6.419142 5.099087 4.234883 1.096560 20 H 7.196496 6.413412 5.095527 4.234509 1.096531 6 7 8 9 10 6 C 0.000000 7 C 1.534247 0.000000 8 C 5.284290 4.336552 0.000000 9 H 6.372080 5.390352 1.090076 0.000000 10 H 5.106489 4.298728 1.095845 1.783295 0.000000 11 H 4.998673 4.263596 1.095619 1.781542 1.766483 12 H 2.798300 2.166923 2.709228 3.780267 2.330889 13 H 2.798766 2.167853 2.863978 3.882534 3.125413 14 H 2.172222 1.097312 4.771524 5.760519 4.955853 15 H 2.171941 1.097520 4.680726 5.692300 4.501433 16 H 1.099317 2.165428 5.230161 6.311184 4.837318 17 H 1.099285 2.165134 5.311592 6.372844 5.262411 18 H 2.182749 3.506214 7.458288 8.547041 7.223203 19 H 2.182291 2.819401 7.000829 8.069672 6.727649 20 H 2.182146 2.818847 7.061919 8.117936 7.041247 11 12 13 14 15 11 H 0.000000 12 H 2.731716 0.000000 13 H 2.373949 1.777411 0.000000 14 H 4.652623 3.061453 2.500366 0.000000 15 H 4.842382 2.498529 3.062298 1.759775 0.000000 16 H 4.991921 2.576266 3.124256 3.076689 2.524253 17 H 4.808415 3.124593 2.576628 2.524314 3.076346 18 H 7.130292 4.905084 4.905478 3.800994 3.800870 19 H 6.927531 4.442383 4.784312 3.155479 2.615589 20 H 6.795242 4.783223 4.443365 2.615360 3.154767 16 17 18 19 20 16 H 0.000000 17 H 1.757585 0.000000 18 H 2.501470 2.501192 0.000000 19 H 2.527333 3.081747 1.770799 0.000000 20 H 3.081745 2.527147 1.770801 1.769598 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6365138 0.7083403 0.6537790 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9927444138 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000088 -0.000204 0.000113 Rot= 1.000000 0.000037 -0.000004 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322583192 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000275655 0.000497344 0.001404446 2 6 0.000288183 -0.000343006 -0.001385382 3 8 0.000189617 -0.000808217 -0.001140085 4 6 -0.000198290 0.000656851 0.001121059 5 6 0.000000713 -0.000000370 -0.000000028 6 6 -0.000001119 0.000000248 0.000000006 7 6 -0.000000096 -0.000001024 -0.000000590 8 6 -0.000001781 -0.000000589 -0.000000567 9 1 -0.000000609 0.000000902 0.000001325 10 1 -0.000001286 -0.000000906 0.000000768 11 1 -0.000001310 0.000000249 0.000000373 12 1 0.000001791 -0.000000951 -0.000000157 13 1 -0.000000390 -0.000000831 0.000000067 14 1 0.000000206 -0.000000005 -0.000000383 15 1 0.000000188 -0.000000360 -0.000000322 16 1 0.000000005 -0.000000014 0.000000375 17 1 0.000000063 0.000000512 0.000000046 18 1 -0.000000133 0.000000204 -0.000000040 19 1 0.000000026 -0.000000324 -0.000000328 20 1 -0.000000123 0.000000290 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404446 RMS 0.000368156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866240 RMS 0.000249244 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.52D-09 DEPred=-1.17D-08 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.79D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00150 0.00229 0.00245 0.00275 0.00419 Eigenvalues --- 0.03480 0.03558 0.04019 0.04158 0.04624 Eigenvalues --- 0.05182 0.05422 0.05470 0.05980 0.06380 Eigenvalues --- 0.06607 0.07975 0.08296 0.10743 0.11176 Eigenvalues --- 0.12847 0.13765 0.13939 0.14550 0.15027 Eigenvalues --- 0.15365 0.16047 0.16597 0.17780 0.20015 Eigenvalues --- 0.20815 0.21645 0.24346 0.28635 0.29276 Eigenvalues --- 0.29538 0.31540 0.33168 0.34057 0.34425 Eigenvalues --- 0.34692 0.34708 0.34801 0.34827 0.34871 Eigenvalues --- 0.34997 0.35045 0.35085 0.35567 0.35967 Eigenvalues --- 0.37078 0.46964 0.900161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.17449321D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71020 0.21424 0.07556 Iteration 1 RMS(Cart)= 0.00009671 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28078 0.00000 0.00000 0.00000 0.00000 2.28078 R2 2.57313 0.00000 -0.00001 0.00000 -0.00000 2.57313 R3 2.86791 0.00000 -0.00000 -0.00000 -0.00000 2.86791 R4 2.71623 -0.00000 -0.00001 -0.00000 -0.00001 2.71622 R5 2.87735 -0.00000 0.00000 0.00000 0.00000 2.87735 R6 2.07486 -0.00000 -0.00000 0.00000 -0.00000 2.07486 R7 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 R8 2.89527 0.00000 0.00000 0.00000 0.00000 2.89527 R9 2.07029 -0.00000 -0.00000 0.00000 -0.00000 2.07029 R10 2.07220 -0.00000 -0.00000 0.00000 -0.00000 2.07220 R11 2.07214 -0.00000 -0.00000 0.00000 -0.00000 2.07214 R12 2.89931 -0.00000 -0.00000 0.00000 -0.00000 2.89930 R13 2.07741 0.00000 0.00000 -0.00000 0.00000 2.07741 R14 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R15 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07362 R16 2.07401 -0.00000 0.00000 -0.00000 0.00000 2.07401 R17 2.05994 0.00000 0.00000 0.00000 0.00000 2.05995 R18 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07084 R19 2.07042 -0.00000 -0.00000 0.00000 0.00000 2.07042 A1 2.07298 -0.00001 -0.00003 -0.00000 -0.00003 2.07294 A2 2.15324 -0.00001 0.00000 0.00000 0.00000 2.15325 A3 2.05692 0.00001 0.00003 -0.00000 0.00003 2.05694 A4 2.12462 0.00002 0.00004 0.00001 0.00005 2.12467 A5 1.87616 -0.00000 -0.00000 -0.00000 -0.00001 1.87615 A6 1.92664 0.00000 0.00001 0.00000 0.00001 1.92665 A7 1.91673 -0.00000 -0.00001 0.00000 -0.00001 1.91672 A8 1.92880 -0.00000 -0.00000 0.00000 -0.00000 1.92880 A9 1.92986 0.00000 -0.00000 -0.00000 -0.00000 1.92986 A10 1.88601 0.00000 0.00000 -0.00000 0.00000 1.88601 A11 1.94171 -0.00000 -0.00000 0.00000 -0.00000 1.94171 A12 1.94001 -0.00000 -0.00000 0.00000 -0.00000 1.94001 A13 1.93984 -0.00000 -0.00000 -0.00000 -0.00000 1.93983 A14 1.88084 0.00000 0.00000 -0.00000 0.00000 1.88084 A15 1.88088 0.00000 0.00000 -0.00000 0.00000 1.88088 A16 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A17 1.96707 -0.00000 -0.00000 0.00000 -0.00000 1.96707 A18 1.90923 0.00000 -0.00000 0.00000 -0.00000 1.90923 A19 1.90908 -0.00000 -0.00000 0.00000 -0.00000 1.90908 A20 1.91134 0.00000 0.00000 -0.00000 0.00000 1.91134 A21 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91098 A22 1.85263 -0.00000 0.00000 -0.00000 0.00000 1.85263 A23 1.96452 -0.00000 0.00000 -0.00000 0.00000 1.96452 A24 1.89547 0.00000 0.00000 -0.00000 0.00000 1.89547 A25 1.89531 0.00000 -0.00000 0.00000 -0.00000 1.89531 A26 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A27 1.92208 0.00000 -0.00000 -0.00000 -0.00000 1.92208 A28 1.86054 -0.00000 -0.00000 0.00000 -0.00000 1.86054 A29 1.88677 0.00000 -0.00000 0.00000 0.00000 1.88677 A30 1.94030 -0.00000 -0.00000 0.00000 0.00000 1.94031 A31 1.94745 0.00000 0.00000 -0.00000 -0.00000 1.94744 A32 1.90825 -0.00000 -0.00001 0.00000 -0.00001 1.90825 A33 1.90577 -0.00000 -0.00000 -0.00000 -0.00000 1.90577 A34 1.87498 0.00000 0.00001 -0.00000 0.00001 1.87498 D1 2.95310 0.00187 0.00000 0.00000 -0.00000 2.95310 D2 -0.19896 0.00116 -0.00001 -0.00001 -0.00002 -0.19898 D3 0.01196 -0.00037 0.00015 -0.00001 0.00014 0.01210 D4 2.10654 -0.00037 0.00014 -0.00000 0.00013 2.10667 D5 -2.08388 -0.00037 0.00015 -0.00001 0.00014 -2.08374 D6 -3.11865 0.00037 0.00015 0.00000 0.00016 -3.11849 D7 -1.02407 0.00037 0.00014 0.00001 0.00015 -1.02392 D8 1.06870 0.00037 0.00016 0.00001 0.00016 1.06886 D9 -3.13449 0.00000 0.00011 0.00000 0.00012 -3.13437 D10 1.04374 0.00000 0.00012 0.00000 0.00012 1.04386 D11 -1.03401 -0.00000 0.00011 0.00000 0.00011 -1.03391 D12 3.13526 -0.00000 0.00001 -0.00001 0.00000 3.13526 D13 1.00159 -0.00000 0.00000 -0.00001 -0.00000 1.00158 D14 -1.01513 -0.00000 0.00001 -0.00001 -0.00000 -1.01513 D15 -1.04434 0.00000 0.00002 -0.00001 0.00001 -1.04433 D16 3.10518 0.00000 0.00001 -0.00001 0.00001 3.10518 D17 1.08846 0.00000 0.00001 -0.00001 0.00001 1.08847 D18 1.04312 0.00000 0.00002 -0.00001 0.00001 1.04313 D19 -1.09056 0.00000 0.00001 -0.00001 0.00001 -1.09055 D20 -3.10727 0.00000 0.00002 -0.00001 0.00001 -3.10726 D21 3.14112 0.00000 -0.00000 0.00000 -0.00000 3.14112 D22 -1.01137 0.00000 -0.00000 0.00000 0.00000 -1.01137 D23 1.01100 -0.00000 -0.00000 0.00000 -0.00000 1.01099 D24 -1.04593 0.00000 -0.00000 0.00000 -0.00000 -1.04593 D25 1.08476 0.00000 -0.00000 0.00000 0.00000 1.08476 D26 3.10713 -0.00000 -0.00000 0.00000 -0.00000 3.10713 D27 1.04505 -0.00000 -0.00000 0.00000 -0.00000 1.04505 D28 -3.10744 0.00000 -0.00000 0.00000 -0.00000 -3.10744 D29 -1.08507 -0.00000 -0.00000 0.00000 -0.00000 -1.08507 D30 3.14149 -0.00000 -0.00001 0.00000 -0.00001 3.14148 D31 -1.02346 0.00000 -0.00000 0.00000 -0.00000 -1.02346 D32 1.02388 0.00000 -0.00000 0.00000 -0.00000 1.02388 D33 1.01199 -0.00000 -0.00001 0.00000 -0.00001 1.01198 D34 3.13022 0.00000 -0.00000 0.00000 -0.00000 3.13022 D35 -1.10562 0.00000 -0.00000 0.00000 -0.00000 -1.10562 D36 -1.01264 -0.00000 -0.00001 0.00000 -0.00001 -1.01265 D37 1.10559 -0.00000 -0.00001 0.00000 -0.00000 1.10559 D38 -3.13025 -0.00000 -0.00001 0.00000 -0.00000 -3.13025 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-8.586893D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2069 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3616 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4374 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5226 -DE/DX = 0.0 ! ! R6 R(4,12) 1.098 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.7728 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.3717 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.8526 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.7319 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.4961 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.3883 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.8204 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5123 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5728 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0602 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2517 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1542 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1444 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.764 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7663 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5876 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7049 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3907 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3825 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5118 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4908 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1476 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5585 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6024 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5932 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1618 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1273 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.601 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.1037 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1712 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.5805 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.3347 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.1926 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4283 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 169.2 -DE/DX = 0.0019 ! ! D2 D(8,2,3,4) -11.3997 -DE/DX = 0.0012 ! ! D3 D(1,2,8,9) 0.6852 -DE/DX = -0.0004 ! ! D4 D(1,2,8,10) 120.6957 -DE/DX = -0.0004 ! ! D5 D(1,2,8,11) -119.3974 -DE/DX = -0.0004 ! ! D6 D(3,2,8,9) -178.6853 -DE/DX = 0.0004 ! ! D7 D(3,2,8,10) -58.6749 -DE/DX = 0.0004 ! ! D8 D(3,2,8,11) 61.232 -DE/DX = 0.0004 ! ! D9 D(2,3,4,7) -179.5931 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.8018 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.2447 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.6372 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.3866 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.1624 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.836 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9134 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3644 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7661 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4845 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0335 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9728 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9474 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9258 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9276 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1522 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0254 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.877 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0432 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.17 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.994 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.64 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6643 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9825 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3485 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3473 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0201 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3459 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466931 RMS(Int)= 0.00408245 Iteration 2 RMS(Cart)= 0.00015084 RMS(Int)= 0.00408042 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00408042 Iteration 1 RMS(Cart)= 0.00563024 RMS(Int)= 0.00156580 Iteration 2 RMS(Cart)= 0.00216065 RMS(Int)= 0.00174106 Iteration 3 RMS(Cart)= 0.00082895 RMS(Int)= 0.00188719 Iteration 4 RMS(Cart)= 0.00031801 RMS(Int)= 0.00195197 Iteration 5 RMS(Cart)= 0.00012200 RMS(Int)= 0.00197794 Iteration 6 RMS(Cart)= 0.00004680 RMS(Int)= 0.00198806 Iteration 7 RMS(Cart)= 0.00001795 RMS(Int)= 0.00199197 Iteration 8 RMS(Cart)= 0.00000689 RMS(Int)= 0.00199347 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00199405 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199427 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.749341 -1.813638 2.055350 2 6 0 -0.013250 -0.888057 1.813792 3 8 0 1.310148 -1.007633 2.111090 4 6 0 2.267238 -0.011491 1.713965 5 6 0 6.131041 0.050819 2.313504 6 6 0 4.753084 0.510606 1.826467 7 6 0 3.635076 -0.471692 2.199392 8 6 0 -0.493241 0.429615 1.233618 9 1 0 -1.572053 0.364177 1.091537 10 1 0 -0.265824 1.264441 1.906157 11 1 0 -0.015523 0.644027 0.271183 12 1 0 2.010733 0.961813 2.152654 13 1 0 2.261551 0.095555 0.621006 14 1 0 3.843163 -1.461143 1.773007 15 1 0 3.594367 -0.601795 3.288423 16 1 0 4.528239 1.500352 2.248806 17 1 0 4.776969 0.642061 0.735321 18 1 0 6.910569 0.768263 2.034479 19 1 0 6.149724 -0.055988 3.404700 20 1 0 6.399713 -0.920292 1.880882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207013 0.000000 3 O 2.212294 1.361641 0.000000 4 C 3.530443 2.445191 1.437369 0.000000 5 C 7.133197 6.235665 4.939869 3.910538 0.000000 6 C 5.977556 4.967329 3.773574 2.542571 1.532115 7 C 4.587448 3.692198 2.387534 1.522631 2.552623 8 C 2.402710 1.517648 2.467358 2.836469 6.722408 9 H 2.519657 2.125937 3.350885 3.907518 7.805707 10 H 3.119394 2.169233 2.772725 2.842770 6.523703 11 H 3.124398 2.174151 2.805466 2.778906 6.504093 12 H 3.915431 2.762852 2.090756 1.097981 4.222881 13 H 3.842893 2.750445 2.083876 1.098203 4.223684 14 H 4.614657 3.898975 2.595406 2.142082 2.795095 15 H 4.675129 3.907862 2.601629 2.142113 2.794833 16 H 6.234805 5.149646 4.082286 2.771975 2.162015 17 H 6.189752 5.143011 4.078367 2.771935 2.161883 18 H 8.083369 7.122595 5.875746 4.719244 1.095556 19 H 7.246183 6.419157 5.099074 4.234886 1.096570 20 H 7.206766 6.413395 5.095517 4.234516 1.096541 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.280337 4.334522 0.000000 9 H 6.369373 5.388897 1.090093 0.000000 10 H 5.075830 4.279856 1.095884 1.783343 0.000000 11 H 5.017601 4.276645 1.095659 1.781596 1.766552 12 H 2.798298 2.166936 2.719881 3.784110 2.309775 13 H 2.798774 2.167866 2.841790 3.871702 3.066844 14 H 2.172236 1.097323 4.761335 5.755063 4.932576 15 H 2.171952 1.097531 4.689837 5.696604 4.504950 16 H 1.099328 2.165442 5.233770 6.312188 4.812079 17 H 1.099295 2.165149 5.297976 6.365076 5.214209 18 H 2.182750 3.506214 7.454694 8.544430 7.194670 19 H 2.182304 2.819403 7.005598 8.071747 6.719258 20 H 2.182159 2.818848 7.053653 8.113074 7.014491 11 12 13 14 15 11 H 0.000000 12 H 2.783278 0.000000 13 H 2.368177 1.777430 0.000000 14 H 4.645069 3.061477 2.500382 0.000000 15 H 4.866941 2.498547 3.062321 1.759791 0.000000 16 H 5.028922 2.576258 3.124269 3.076713 2.524270 17 H 4.814915 3.124601 2.576639 2.524333 3.076371 18 H 7.148104 4.905080 4.905488 3.801000 3.800872 19 H 6.951203 4.442385 4.784329 3.155489 2.615583 20 H 6.796578 4.783233 4.443379 2.615360 3.154771 16 17 18 19 20 16 H 0.000000 17 H 1.757602 0.000000 18 H 2.501477 2.501197 0.000000 19 H 2.527350 3.081771 1.770813 0.000000 20 H 3.081769 2.527164 1.770815 1.769615 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6431724 0.7084163 0.6535660 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0032087728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003463 -0.026357 0.006402 Rot= 0.999987 0.005041 -0.000324 0.000792 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322704217 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000284952 -0.000132629 -0.000204340 2 6 -0.000509460 0.001067250 0.002314107 3 8 0.000074074 -0.000830062 -0.001552903 4 6 -0.000011071 0.000216970 0.000429873 5 6 -0.000000382 0.000000931 0.000007665 6 6 0.000000790 -0.000000281 -0.000002332 7 6 -0.000006345 -0.000001474 0.000026421 8 6 0.000147852 -0.000311924 -0.001012980 9 1 0.000032847 -0.000031627 -0.000030741 10 1 -0.000064993 -0.000157642 -0.000003609 11 1 -0.000011222 0.000162394 -0.000033764 12 1 -0.000060856 -0.000093969 0.000044362 13 1 0.000114322 0.000120013 0.000042921 14 1 0.000010386 0.000002464 -0.000003888 15 1 0.000002204 -0.000008119 -0.000017377 16 1 0.000000851 -0.000006886 -0.000001959 17 1 -0.000001051 0.000001074 0.000005295 18 1 -0.000001892 -0.000001949 0.000000896 19 1 -0.000000459 0.000000817 -0.000009521 20 1 -0.000000546 0.000004647 0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314107 RMS 0.000437465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275916 RMS 0.000200685 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.00229 0.00245 0.00275 0.00419 Eigenvalues --- 0.03479 0.03558 0.04019 0.04158 0.04624 Eigenvalues --- 0.05182 0.05422 0.05470 0.05980 0.06380 Eigenvalues --- 0.06607 0.07974 0.08296 0.10743 0.11175 Eigenvalues --- 0.12847 0.13764 0.13940 0.14550 0.15027 Eigenvalues --- 0.15364 0.16047 0.16597 0.17780 0.20018 Eigenvalues --- 0.20815 0.21659 0.24349 0.28636 0.29277 Eigenvalues --- 0.29538 0.31542 0.33168 0.34058 0.34425 Eigenvalues --- 0.34692 0.34708 0.34801 0.34827 0.34871 Eigenvalues --- 0.34997 0.35045 0.35086 0.35567 0.35969 Eigenvalues --- 0.37083 0.46964 0.900161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.26590043D-05 EMin= 1.50231293D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00757701 RMS(Int)= 0.00005078 Iteration 2 RMS(Cart)= 0.00010146 RMS(Int)= 0.00001908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001908 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28092 -0.00011 0.00000 0.00000 0.00000 2.28093 R2 2.57313 -0.00006 0.00000 -0.00043 -0.00043 2.57270 R3 2.86794 0.00009 0.00000 -0.00004 -0.00004 2.86790 R4 2.71623 0.00005 0.00000 -0.00018 -0.00018 2.71605 R5 2.87736 0.00001 0.00000 0.00005 0.00005 2.87741 R6 2.07488 -0.00005 0.00000 -0.00010 -0.00010 2.07478 R7 2.07530 -0.00003 0.00000 -0.00006 -0.00006 2.07524 R8 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07222 -0.00001 0.00000 -0.00003 -0.00003 2.07218 R11 2.07216 -0.00001 0.00000 -0.00002 -0.00002 2.07215 R12 2.89931 -0.00000 0.00000 -0.00003 -0.00003 2.89928 R13 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R14 2.07737 -0.00001 0.00000 -0.00001 -0.00001 2.07736 R15 2.07364 0.00000 0.00000 0.00003 0.00003 2.07367 R16 2.07403 -0.00002 0.00000 -0.00008 -0.00008 2.07395 R17 2.05998 -0.00003 0.00000 -0.00006 -0.00006 2.05992 R18 2.07092 -0.00014 0.00000 -0.00009 -0.00009 2.07083 R19 2.07050 0.00006 0.00000 -0.00012 -0.00012 2.07037 A1 2.07337 -0.00045 0.00000 -0.00134 -0.00144 2.07192 A2 2.15247 0.00009 0.00000 0.00055 0.00045 2.15291 A3 2.05681 0.00039 0.00000 0.00161 0.00151 2.05832 A4 2.12466 0.00045 0.00000 0.00205 0.00205 2.12671 A5 1.87614 -0.00004 0.00000 -0.00015 -0.00016 1.87599 A6 1.92665 -0.00011 0.00000 -0.00107 -0.00107 1.92559 A7 1.91672 0.00017 0.00000 0.00145 0.00145 1.91817 A8 1.92880 0.00005 0.00000 0.00009 0.00009 1.92890 A9 1.92986 -0.00007 0.00000 -0.00025 -0.00025 1.92961 A10 1.88601 -0.00000 0.00000 -0.00006 -0.00006 1.88595 A11 1.94170 0.00000 0.00000 -0.00001 -0.00001 1.94169 A12 1.94001 -0.00000 0.00000 -0.00003 -0.00003 1.93997 A13 1.93984 0.00000 0.00000 0.00001 0.00001 1.93985 A14 1.88084 0.00000 0.00000 0.00002 0.00002 1.88086 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88089 A16 1.87776 -0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96706 0.00000 0.00000 -0.00000 -0.00000 1.96706 A18 1.90923 -0.00000 0.00000 -0.00004 -0.00004 1.90919 A19 1.90908 0.00000 0.00000 0.00001 0.00001 1.90909 A20 1.91135 -0.00000 0.00000 -0.00003 -0.00003 1.91132 A21 1.91098 -0.00000 0.00000 0.00007 0.00007 1.91105 A22 1.85263 0.00000 0.00000 -0.00001 -0.00001 1.85262 A23 1.96451 -0.00001 0.00000 -0.00002 -0.00002 1.96449 A24 1.89547 0.00001 0.00000 0.00005 0.00005 1.89553 A25 1.89531 0.00000 0.00000 -0.00001 -0.00001 1.89530 A26 1.92269 -0.00000 0.00000 -0.00009 -0.00009 1.92260 A27 1.92209 0.00000 0.00000 0.00010 0.00010 1.92219 A28 1.86054 -0.00000 0.00000 -0.00003 -0.00003 1.86051 A29 1.88673 -0.00005 0.00000 -0.00043 -0.00043 1.88631 A30 1.94031 -0.00015 0.00000 0.00068 0.00068 1.94099 A31 1.94745 0.00026 0.00000 0.00004 0.00004 1.94748 A32 1.90825 0.00003 0.00000 -0.00099 -0.00099 1.90727 A33 1.90578 -0.00006 0.00000 0.00072 0.00072 1.90650 A34 1.87499 -0.00003 0.00000 -0.00003 -0.00003 1.87495 D1 3.01593 0.00051 0.00000 0.00000 0.00000 3.01593 D2 -0.15986 0.00128 0.00000 0.02601 0.02600 -0.13386 D3 -0.00033 0.00039 0.00000 0.00103 0.00103 0.00070 D4 2.09424 0.00030 0.00000 -0.00005 -0.00004 2.09419 D5 -2.09616 0.00034 0.00000 0.00039 0.00040 -2.09576 D6 -3.10606 -0.00041 0.00000 -0.02622 -0.02622 -3.13228 D7 -1.01149 -0.00049 0.00000 -0.02729 -0.02730 -1.03879 D8 1.08130 -0.00046 0.00000 -0.02685 -0.02686 1.05444 D9 -3.13437 0.00001 0.00000 -0.00877 -0.00877 3.14004 D10 1.04386 0.00004 0.00000 -0.00816 -0.00816 1.03569 D11 -1.03391 0.00000 0.00000 -0.00833 -0.00833 -1.04224 D12 3.13526 0.00010 0.00000 0.00144 0.00144 3.13671 D13 1.00158 0.00010 0.00000 0.00154 0.00154 1.00312 D14 -1.01513 0.00009 0.00000 0.00155 0.00155 -1.01357 D15 -1.04433 -0.00003 0.00000 0.00011 0.00011 -1.04422 D16 3.10518 -0.00003 0.00000 0.00020 0.00020 3.10538 D17 1.08847 -0.00003 0.00000 0.00021 0.00021 1.08868 D18 1.04313 -0.00005 0.00000 -0.00007 -0.00007 1.04305 D19 -1.09055 -0.00005 0.00000 0.00002 0.00002 -1.09053 D20 -3.10726 -0.00005 0.00000 0.00004 0.00004 -3.10723 D21 3.14112 0.00000 0.00000 0.00006 0.00006 3.14118 D22 -1.01137 -0.00000 0.00000 -0.00000 -0.00000 -1.01138 D23 1.01100 -0.00000 0.00000 -0.00003 -0.00003 1.01097 D24 -1.04594 0.00000 0.00000 0.00005 0.00005 -1.04588 D25 1.08476 -0.00000 0.00000 -0.00001 -0.00001 1.08474 D26 3.10713 -0.00000 0.00000 -0.00004 -0.00004 3.10709 D27 1.04505 0.00000 0.00000 0.00005 0.00005 1.04510 D28 -3.10744 -0.00000 0.00000 -0.00002 -0.00002 -3.10746 D29 -1.08507 -0.00000 0.00000 -0.00004 -0.00004 -1.08511 D30 3.14148 -0.00000 0.00000 -0.00022 -0.00022 3.14126 D31 -1.02346 -0.00000 0.00000 -0.00024 -0.00024 -1.02370 D32 1.02388 -0.00000 0.00000 -0.00027 -0.00027 1.02361 D33 1.01198 -0.00000 0.00000 -0.00016 -0.00016 1.01183 D34 3.13022 0.00000 0.00000 -0.00017 -0.00017 3.13005 D35 -1.10562 -0.00000 0.00000 -0.00020 -0.00020 -1.10582 D36 -1.01265 -0.00000 0.00000 -0.00017 -0.00017 -1.01282 D37 1.10559 0.00000 0.00000 -0.00018 -0.00018 1.10541 D38 -3.13025 -0.00000 0.00000 -0.00022 -0.00022 -3.13047 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.028343 0.001800 NO RMS Displacement 0.007584 0.001200 NO Predicted change in Energy=-3.642623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.748930 -1.810081 2.067087 2 6 0 -0.015101 -0.882414 1.826650 3 8 0 1.310443 -1.006195 2.111367 4 6 0 2.267463 -0.009447 1.715941 5 6 0 6.131886 0.049175 2.311864 6 6 0 4.753576 0.511394 1.828132 7 6 0 3.635707 -0.472255 2.197820 8 6 0 -0.494718 0.427962 1.229925 9 1 0 -1.571514 0.355734 1.076539 10 1 0 -0.280066 1.269837 1.897779 11 1 0 -0.006820 0.636815 0.271457 12 1 0 2.011693 0.961940 2.159149 13 1 0 2.260919 0.102533 0.623514 14 1 0 3.843130 -1.459801 1.766683 15 1 0 3.596091 -0.607372 3.286238 16 1 0 4.529367 1.499300 2.255059 17 1 0 4.776486 0.647688 0.737564 18 1 0 6.911295 0.767685 2.035286 19 1 0 6.151519 -0.062428 3.402547 20 1 0 6.399957 -0.920071 1.874733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207014 0.000000 3 O 2.211156 1.361415 0.000000 4 C 3.530469 2.446308 1.437273 0.000000 5 C 7.131787 6.236084 4.939668 3.910541 0.000000 6 C 5.976949 4.968197 3.773389 2.542562 1.532117 7 C 4.586056 3.692478 2.387346 1.522659 2.552608 8 C 2.402977 1.517629 2.468269 2.838517 6.725024 9 H 2.519639 2.125582 3.351327 3.908955 7.807841 10 H 3.119998 2.169665 2.784898 2.856489 6.540230 11 H 3.124470 2.174109 2.796414 2.770659 6.495560 12 H 3.913262 2.760451 2.089878 1.097927 4.222849 13 H 3.847231 2.756433 2.084799 1.098171 4.223478 14 H 4.615188 3.901656 2.595972 2.142156 2.795109 15 H 4.670337 3.904709 2.600687 2.142102 2.794766 16 H 6.232796 5.148619 4.081620 2.771854 2.161980 17 H 6.191808 5.146516 4.078740 2.772048 2.161886 18 H 8.082385 7.123294 5.875542 4.719227 1.095550 19 H 7.242509 6.417400 5.098417 4.234777 1.096553 20 H 7.206643 6.415348 5.095740 4.234614 1.096533 6 7 8 9 10 6 C 0.000000 7 C 1.534231 0.000000 8 C 5.282935 4.336775 0.000000 9 H 6.371490 5.390546 1.090061 0.000000 10 H 5.090937 4.296299 1.095837 1.782655 0.000000 11 H 5.010024 4.267191 1.095593 1.781974 1.766438 12 H 2.798301 2.166987 2.725928 3.791952 2.327074 13 H 2.798502 2.167686 2.840277 3.867413 3.072938 14 H 2.172164 1.097338 4.761164 5.752464 4.946600 15 H 2.171977 1.097489 4.694152 5.702147 4.525077 16 H 1.099316 2.165395 5.238329 6.318021 4.828140 17 H 1.099291 2.165179 5.298706 6.363744 5.225120 18 H 2.182739 3.506187 7.457416 8.546751 7.210183 19 H 2.182269 2.819332 7.009510 8.076534 6.738289 20 H 2.182162 2.818865 7.054751 8.112283 7.029859 11 12 13 14 15 11 H 0.000000 12 H 2.782712 0.000000 13 H 2.356277 1.777321 0.000000 14 H 4.631806 3.061540 2.500224 0.000000 15 H 4.859823 2.498677 3.062148 1.759748 0.000000 16 H 5.025490 2.576167 3.123900 3.076640 2.524362 17 H 4.805975 3.124698 2.576486 2.524233 3.076402 18 H 7.140626 4.905016 4.905255 3.800984 3.800821 19 H 6.943904 4.442244 4.784036 3.155528 2.615474 20 H 6.785365 4.783275 4.443299 2.615405 3.154646 16 17 18 19 20 16 H 0.000000 17 H 1.757584 0.000000 18 H 2.501429 2.501178 0.000000 19 H 2.527272 3.081739 1.770805 0.000000 20 H 3.081739 2.527188 1.770809 1.769601 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6408006 0.7083474 0.6534281 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9868861014 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001778 -0.004933 0.004758 Rot= 0.999999 0.001227 -0.000291 0.000258 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322740547 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000181413 0.000383129 0.000891752 2 6 0.000145449 -0.000345602 -0.000854259 3 8 0.000138168 -0.000466659 -0.000769714 4 6 -0.000121862 0.000399819 0.000706845 5 6 -0.000006199 0.000003558 -0.000003060 6 6 0.000010525 0.000000622 -0.000000842 7 6 -0.000005404 0.000003827 0.000009771 8 6 0.000011827 0.000008146 0.000018605 9 1 0.000002251 -0.000005926 -0.000005955 10 1 0.000009055 0.000006616 -0.000005383 11 1 0.000006539 -0.000001933 0.000000469 12 1 -0.000014854 0.000008572 0.000005928 13 1 0.000002621 0.000008875 0.000007950 14 1 -0.000001232 -0.000000000 -0.000002460 15 1 0.000002915 -0.000000423 -0.000001341 16 1 -0.000001934 -0.000000839 0.000000073 17 1 -0.000001902 0.000000191 0.000000499 18 1 0.000001851 -0.000000511 0.000000482 19 1 0.000001728 -0.000000621 0.000000737 20 1 0.000001871 -0.000000841 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891752 RMS 0.000236312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001220667 RMS 0.000163734 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-05 DEPred=-3.64D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.1852D+00 1.6612D-01 Trust test= 9.97D-01 RLast= 5.54D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00229 0.00245 0.00275 0.00419 Eigenvalues --- 0.03455 0.03559 0.04019 0.04158 0.04624 Eigenvalues --- 0.05182 0.05422 0.05470 0.05980 0.06386 Eigenvalues --- 0.06602 0.07975 0.08296 0.10741 0.11174 Eigenvalues --- 0.12846 0.13766 0.13935 0.14549 0.15027 Eigenvalues --- 0.15366 0.16048 0.16597 0.17780 0.20017 Eigenvalues --- 0.20814 0.21644 0.24345 0.28656 0.29294 Eigenvalues --- 0.29542 0.31540 0.33169 0.34058 0.34426 Eigenvalues --- 0.34691 0.34710 0.34801 0.34827 0.34871 Eigenvalues --- 0.34997 0.35045 0.35085 0.35567 0.36076 Eigenvalues --- 0.37090 0.47087 0.900161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.71181363D-08 EMin= 1.50462400D-03 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00043146 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28093 -0.00001 0.00000 -0.00003 -0.00003 2.28090 R2 2.57270 0.00000 -0.00000 0.00004 0.00004 2.57274 R3 2.86790 -0.00001 -0.00000 0.00003 0.00003 2.86793 R4 2.71605 0.00001 -0.00000 0.00004 0.00004 2.71609 R5 2.87741 0.00000 0.00000 -0.00000 -0.00000 2.87741 R6 2.07478 0.00001 -0.00000 0.00002 0.00002 2.07481 R7 2.07524 -0.00001 -0.00000 -0.00002 -0.00002 2.07522 R8 2.89528 -0.00000 0.00000 -0.00002 -0.00002 2.89526 R9 2.07029 0.00000 -0.00000 0.00000 0.00000 2.07029 R10 2.07218 0.00000 -0.00000 0.00000 0.00000 2.07219 R11 2.07215 0.00000 -0.00000 0.00000 0.00000 2.07215 R12 2.89928 0.00001 -0.00000 0.00002 0.00002 2.89930 R13 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 R14 2.07736 -0.00000 -0.00000 -0.00000 -0.00000 2.07736 R15 2.07367 0.00000 0.00000 0.00000 0.00000 2.07367 R16 2.07395 -0.00000 -0.00000 -0.00001 -0.00001 2.07395 R17 2.05992 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R18 2.07083 0.00000 -0.00000 0.00000 0.00000 2.07083 R19 2.07037 0.00000 -0.00000 0.00001 0.00001 2.07038 A1 2.07192 0.00008 -0.00000 0.00021 0.00021 2.07213 A2 2.15291 0.00000 0.00000 -0.00000 -0.00000 2.15291 A3 2.05832 -0.00009 0.00000 -0.00021 -0.00021 2.05811 A4 2.12671 -0.00008 0.00000 -0.00020 -0.00019 2.12652 A5 1.87599 0.00001 -0.00000 0.00005 0.00004 1.87603 A6 1.92559 -0.00001 -0.00000 -0.00009 -0.00009 1.92550 A7 1.91817 0.00000 0.00000 0.00005 0.00005 1.91823 A8 1.92890 0.00001 0.00000 0.00001 0.00001 1.92891 A9 1.92961 -0.00000 -0.00000 0.00001 0.00001 1.92962 A10 1.88595 -0.00000 -0.00000 -0.00003 -0.00003 1.88591 A11 1.94169 0.00000 -0.00000 0.00001 0.00001 1.94170 A12 1.93997 0.00000 -0.00000 0.00001 0.00001 1.93999 A13 1.93985 0.00000 0.00000 0.00001 0.00001 1.93986 A14 1.88086 -0.00000 0.00000 -0.00001 -0.00001 1.88084 A15 1.88089 -0.00000 0.00000 -0.00001 -0.00001 1.88088 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96706 0.00000 -0.00000 0.00002 0.00002 1.96708 A18 1.90919 0.00000 -0.00000 0.00001 0.00001 1.90921 A19 1.90909 -0.00000 0.00000 0.00001 0.00001 1.90910 A20 1.91132 -0.00000 -0.00000 -0.00002 -0.00002 1.91129 A21 1.91105 -0.00000 0.00000 -0.00002 -0.00002 1.91103 A22 1.85262 0.00000 -0.00000 -0.00000 -0.00000 1.85262 A23 1.96449 -0.00000 -0.00000 -0.00002 -0.00002 1.96447 A24 1.89553 -0.00000 0.00000 -0.00002 -0.00002 1.89550 A25 1.89530 0.00000 -0.00000 0.00005 0.00005 1.89535 A26 1.92260 0.00000 -0.00000 -0.00002 -0.00002 1.92258 A27 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A28 1.86051 0.00000 -0.00000 0.00001 0.00001 1.86051 A29 1.88631 -0.00000 -0.00000 0.00000 0.00000 1.88631 A30 1.94099 0.00001 0.00000 0.00010 0.00010 1.94109 A31 1.94748 -0.00001 0.00000 -0.00010 -0.00010 1.94738 A32 1.90727 0.00001 -0.00000 0.00008 0.00008 1.90735 A33 1.90650 0.00000 0.00000 -0.00003 -0.00003 1.90648 A34 1.87495 -0.00000 -0.00000 -0.00005 -0.00005 1.87490 D1 3.01593 0.00122 0.00000 0.00000 -0.00000 3.01593 D2 -0.13386 0.00077 0.00002 0.00013 0.00015 -0.13371 D3 0.00070 -0.00025 0.00000 -0.00018 -0.00018 0.00053 D4 2.09419 -0.00023 -0.00000 -0.00001 -0.00001 2.09418 D5 -2.09576 -0.00024 0.00000 -0.00008 -0.00008 -2.09585 D6 -3.13228 0.00023 -0.00002 -0.00031 -0.00033 -3.13261 D7 -1.03879 0.00025 -0.00002 -0.00015 -0.00017 -1.03896 D8 1.05444 0.00024 -0.00002 -0.00022 -0.00024 1.05420 D9 3.14004 -0.00000 -0.00001 -0.00063 -0.00063 3.13941 D10 1.03569 -0.00001 -0.00001 -0.00062 -0.00062 1.03507 D11 -1.04224 0.00000 -0.00001 -0.00056 -0.00056 -1.04280 D12 3.13671 0.00001 0.00000 -0.00004 -0.00004 3.13667 D13 1.00312 0.00001 0.00000 0.00001 0.00001 1.00313 D14 -1.01357 0.00001 0.00000 -0.00001 -0.00001 -1.01359 D15 -1.04422 -0.00000 0.00000 -0.00011 -0.00011 -1.04433 D16 3.10538 -0.00000 0.00000 -0.00006 -0.00006 3.10532 D17 1.08868 -0.00000 0.00000 -0.00008 -0.00008 1.08860 D18 1.04305 -0.00000 -0.00000 -0.00013 -0.00013 1.04292 D19 -1.09053 -0.00000 0.00000 -0.00009 -0.00009 -1.09062 D20 -3.10723 -0.00000 0.00000 -0.00011 -0.00011 -3.10734 D21 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D22 -1.01138 -0.00000 -0.00000 0.00001 0.00001 -1.01137 D23 1.01097 0.00000 -0.00000 0.00002 0.00002 1.01099 D24 -1.04588 0.00000 0.00000 0.00002 0.00002 -1.04587 D25 1.08474 -0.00000 -0.00000 0.00001 0.00001 1.08475 D26 3.10709 0.00000 -0.00000 0.00002 0.00002 3.10711 D27 1.04510 0.00000 0.00000 0.00002 0.00002 1.04512 D28 -3.10746 -0.00000 -0.00000 0.00001 0.00001 -3.10744 D29 -1.08511 0.00000 -0.00000 0.00002 0.00002 -1.08509 D30 3.14126 0.00000 -0.00000 0.00010 0.00010 3.14136 D31 -1.02370 -0.00000 -0.00000 0.00005 0.00005 -1.02365 D32 1.02361 -0.00000 -0.00000 0.00005 0.00005 1.02366 D33 1.01183 0.00000 -0.00000 0.00009 0.00009 1.01191 D34 3.13005 -0.00000 -0.00000 0.00004 0.00004 3.13009 D35 -1.10582 -0.00000 -0.00000 0.00004 0.00004 -1.10578 D36 -1.01282 0.00000 -0.00000 0.00012 0.00012 -1.01270 D37 1.10541 0.00000 -0.00000 0.00006 0.00006 1.10547 D38 -3.13047 0.00000 -0.00000 0.00007 0.00007 -3.13040 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-3.152682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.207 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3614 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5227 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0979 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0973 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.7124 -DE/DX = 0.0001 ! ! A2 A(1,2,8) 123.3528 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.933 -DE/DX = -0.0001 ! ! A4 A(2,3,4) 121.8517 -DE/DX = -0.0001 ! ! A5 A(3,4,7) 107.4863 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.328 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.9032 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5177 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5585 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0568 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2505 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1524 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1451 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7652 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.767 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5883 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7043 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3888 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3829 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5103 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4949 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1472 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5569 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6056 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5928 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1567 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1331 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5991 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.0774 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.2106 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.5827 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.2783 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.2347 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4267 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 172.8001 -DE/DX = 0.0012 ! ! D2 D(8,2,3,4) -7.6696 -DE/DX = 0.0008 ! ! D3 D(1,2,8,9) 0.0404 -DE/DX = -0.0002 ! ! D4 D(1,2,8,10) 119.9884 -DE/DX = -0.0002 ! ! D5 D(1,2,8,11) -120.0784 -DE/DX = -0.0002 ! ! D6 D(3,2,8,9) -179.4664 -DE/DX = 0.0002 ! ! D7 D(3,2,8,10) -59.5184 -DE/DX = 0.0002 ! ! D8 D(3,2,8,11) 60.4148 -DE/DX = 0.0002 ! ! D9 D(2,3,4,7) 179.9111 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.3408 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.7158 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.7201 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.4747 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0735 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8294 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9252 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3769 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7626 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4827 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.031 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9763 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9477 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9241 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9248 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1513 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0231 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8799 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0441 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1723 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9808 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6538 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6485 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9733 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3387 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3589 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0303 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3352 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466676 RMS(Int)= 0.00408267 Iteration 2 RMS(Cart)= 0.00015082 RMS(Int)= 0.00408064 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00408064 Iteration 1 RMS(Cart)= 0.00563032 RMS(Int)= 0.00156618 Iteration 2 RMS(Cart)= 0.00216103 RMS(Int)= 0.00174150 Iteration 3 RMS(Cart)= 0.00082923 RMS(Int)= 0.00188769 Iteration 4 RMS(Cart)= 0.00031818 RMS(Int)= 0.00195252 Iteration 5 RMS(Cart)= 0.00012208 RMS(Int)= 0.00197852 Iteration 6 RMS(Cart)= 0.00004684 RMS(Int)= 0.00198865 Iteration 7 RMS(Cart)= 0.00001797 RMS(Int)= 0.00199256 Iteration 8 RMS(Cart)= 0.00000690 RMS(Int)= 0.00199406 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199464 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199486 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.758987 -1.788250 2.119195 2 6 0 -0.015891 -0.881686 1.831134 3 8 0 1.310897 -1.009342 2.108348 4 6 0 2.265471 -0.005183 1.725887 5 6 0 6.132065 0.047772 2.308117 6 6 0 4.751447 0.516435 1.837352 7 6 0 3.635979 -0.474400 2.194974 8 6 0 -0.490019 0.419464 1.210247 9 1 0 -1.570243 0.357203 1.077937 10 1 0 -0.252806 1.275032 1.852650 11 1 0 -0.017028 0.597953 0.238217 12 1 0 2.010316 0.958467 2.186072 13 1 0 2.254750 0.124898 0.635500 14 1 0 3.842788 -1.454478 1.746805 15 1 0 3.600619 -0.627502 3.281163 16 1 0 4.527847 1.496909 2.281415 17 1 0 4.770029 0.670772 0.749098 18 1 0 6.909680 0.771610 2.040508 19 1 0 6.155998 -0.081852 3.396731 20 1 0 6.399473 -0.913823 1.853981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207075 0.000000 3 O 2.211614 1.361436 0.000000 4 C 3.532898 2.446210 1.437297 0.000000 5 C 7.133952 6.236086 4.939743 3.910543 0.000000 6 C 5.979623 4.968127 3.773436 2.542555 1.532113 7 C 4.587774 3.692480 2.387399 1.522662 2.552628 8 C 2.402610 1.517660 2.468070 2.835301 6.722757 9 H 2.518993 2.125597 3.351143 3.906899 7.806064 10 H 3.116242 2.169798 2.780092 2.827850 6.517683 11 H 3.127706 2.174101 2.800744 2.790472 6.511415 12 H 3.901021 2.760010 2.089856 1.097951 4.222922 13 H 3.865760 2.756549 2.084860 1.098171 4.223407 14 H 4.628867 3.901872 2.596022 2.142154 2.795106 15 H 4.658720 3.904655 2.600793 2.142146 2.794823 16 H 6.226492 5.148400 4.081668 2.771866 2.161996 17 H 6.204351 5.146450 4.078717 2.771974 2.161900 18 H 8.085019 7.123254 5.875607 4.719224 1.095555 19 H 7.236084 6.417401 5.098546 4.234832 1.096565 20 H 7.216544 6.415485 5.095825 4.234620 1.096545 6 7 8 9 10 6 C 0.000000 7 C 1.534248 0.000000 8 C 5.279737 4.335036 0.000000 9 H 6.369131 5.389256 1.090077 0.000000 10 H 5.061447 4.277890 1.095878 1.782759 0.000000 11 H 5.030132 4.280572 1.095637 1.782013 1.766471 12 H 2.798356 2.167018 2.737596 3.796036 2.309352 13 H 2.798436 2.167697 2.819727 3.857498 3.015311 14 H 2.172178 1.097351 4.751081 5.747215 4.922938 15 H 2.172001 1.097496 4.702994 5.706283 4.528705 16 H 1.099327 2.165401 5.242830 6.319335 4.804967 17 H 1.099300 2.165190 5.286200 6.356533 5.178013 18 H 2.182740 3.506212 7.454454 8.544435 7.182612 19 H 2.182286 2.819363 7.014383 8.078637 6.730385 20 H 2.182179 2.818913 7.046783 8.107659 7.003135 11 12 13 14 15 11 H 0.000000 12 H 2.834472 0.000000 13 H 2.354270 1.777318 0.000000 14 H 4.624553 3.061570 2.500259 0.000000 15 H 4.883506 2.498717 3.062189 1.759770 0.000000 16 H 5.063464 2.576232 3.123847 3.076655 2.524356 17 H 4.814791 3.124688 2.576336 2.524259 3.076425 18 H 7.159447 4.905086 4.905166 3.800994 3.800872 19 H 6.967394 4.442368 4.784023 3.155519 2.615540 20 H 6.787315 4.783351 4.443238 2.615422 3.154744 16 17 18 19 20 16 H 0.000000 17 H 1.757598 0.000000 18 H 2.501444 2.501203 0.000000 19 H 2.527308 3.081771 1.770812 0.000000 20 H 3.081771 2.527211 1.770816 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6452636 0.7084222 0.6533224 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9969749031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.003184 -0.025570 0.006132 Rot= 0.999987 0.005008 -0.000314 0.000819 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322796618 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000312935 -0.000337117 -0.000703767 2 6 -0.000550406 0.001284069 0.002773407 3 8 0.000051494 -0.000569215 -0.001121026 4 6 0.000040554 -0.000006395 0.000022331 5 6 -0.000001488 0.000001515 0.000007677 6 6 0.000001100 0.000000451 -0.000003839 7 6 -0.000007325 -0.000000515 0.000027455 8 6 0.000139042 -0.000360766 -0.000998811 9 1 0.000027924 -0.000025581 -0.000034577 10 1 -0.000050496 -0.000160933 0.000004061 11 1 -0.000003729 0.000148140 -0.000042820 12 1 -0.000072863 -0.000088907 0.000057268 13 1 0.000105821 0.000122885 0.000038963 14 1 0.000008437 0.000002594 -0.000005487 15 1 0.000000835 -0.000007104 -0.000018038 16 1 0.000001130 -0.000007051 -0.000002195 17 1 -0.000001146 0.000000651 0.000005572 18 1 -0.000001401 -0.000002025 0.000000839 19 1 -0.000000426 0.000001094 -0.000009220 20 1 0.000000007 0.000004209 0.000002207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773407 RMS 0.000468755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897927 RMS 0.000183152 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.00229 0.00245 0.00275 0.00419 Eigenvalues --- 0.03455 0.03559 0.04019 0.04158 0.04624 Eigenvalues --- 0.05182 0.05422 0.05470 0.05980 0.06387 Eigenvalues --- 0.06602 0.07974 0.08296 0.10741 0.11173 Eigenvalues --- 0.12846 0.13765 0.13936 0.14549 0.15027 Eigenvalues --- 0.15366 0.16048 0.16597 0.17780 0.20020 Eigenvalues --- 0.20815 0.21659 0.24347 0.28657 0.29294 Eigenvalues --- 0.29541 0.31542 0.33169 0.34059 0.34426 Eigenvalues --- 0.34691 0.34710 0.34801 0.34827 0.34871 Eigenvalues --- 0.34997 0.35045 0.35085 0.35567 0.36077 Eigenvalues --- 0.37095 0.47087 0.900171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.28848677D-05 EMin= 1.50448619D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00913828 RMS(Int)= 0.00005621 Iteration 2 RMS(Cart)= 0.00009692 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002022 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28104 -0.00011 0.00000 -0.00005 -0.00005 2.28100 R2 2.57274 -0.00003 0.00000 -0.00027 -0.00027 2.57248 R3 2.86796 0.00006 0.00000 -0.00004 -0.00004 2.86793 R4 2.71610 0.00003 0.00000 -0.00012 -0.00012 2.71598 R5 2.87741 0.00000 0.00000 0.00003 0.00003 2.87745 R6 2.07483 -0.00004 0.00000 -0.00004 -0.00004 2.07478 R7 2.07524 -0.00003 0.00000 -0.00007 -0.00007 2.07517 R8 2.89527 -0.00000 0.00000 -0.00000 -0.00000 2.89527 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07221 -0.00001 0.00000 -0.00003 -0.00003 2.07217 R11 2.07217 -0.00000 0.00000 -0.00001 -0.00001 2.07216 R12 2.89931 -0.00000 0.00000 -0.00003 -0.00003 2.89927 R13 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R14 2.07738 -0.00001 0.00000 -0.00001 -0.00001 2.07737 R15 2.07369 0.00000 0.00000 0.00003 0.00003 2.07373 R16 2.07397 -0.00002 0.00000 -0.00008 -0.00008 2.07389 R17 2.05995 -0.00002 0.00000 -0.00005 -0.00005 2.05990 R18 2.07091 -0.00013 0.00000 -0.00014 -0.00014 2.07077 R19 2.07045 0.00006 0.00000 -0.00008 -0.00008 2.07038 A1 2.07252 -0.00033 0.00000 -0.00094 -0.00105 2.07146 A2 2.15221 0.00009 0.00000 0.00058 0.00046 2.15268 A3 2.05799 0.00027 0.00000 0.00116 0.00105 2.05903 A4 2.12651 0.00031 0.00000 0.00131 0.00131 2.12782 A5 1.87602 -0.00003 0.00000 -0.00009 -0.00009 1.87593 A6 1.92550 -0.00012 0.00000 -0.00132 -0.00132 1.92418 A7 1.91823 0.00017 0.00000 0.00162 0.00162 1.91984 A8 1.92891 0.00005 0.00000 0.00010 0.00010 1.92902 A9 1.92962 -0.00007 0.00000 -0.00024 -0.00024 1.92938 A10 1.88591 -0.00000 0.00000 -0.00006 -0.00006 1.88585 A11 1.94169 0.00000 0.00000 -0.00002 -0.00002 1.94167 A12 1.93999 -0.00000 0.00000 -0.00004 -0.00004 1.93995 A13 1.93986 0.00000 0.00000 0.00002 0.00002 1.93988 A14 1.88085 -0.00000 0.00000 0.00002 0.00002 1.88086 A15 1.88088 -0.00000 0.00000 0.00001 0.00001 1.88088 A16 1.87776 -0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96707 0.00000 0.00000 0.00001 0.00001 1.96708 A18 1.90921 -0.00000 0.00000 -0.00004 -0.00004 1.90917 A19 1.90910 0.00000 0.00000 0.00000 0.00000 1.90911 A20 1.91129 -0.00000 0.00000 -0.00004 -0.00004 1.91125 A21 1.91103 -0.00000 0.00000 0.00007 0.00007 1.91111 A22 1.85262 0.00000 0.00000 -0.00001 -0.00001 1.85261 A23 1.96446 -0.00001 0.00000 -0.00003 -0.00003 1.96443 A24 1.89551 0.00001 0.00000 0.00003 0.00003 1.89554 A25 1.89535 0.00000 0.00000 -0.00001 -0.00001 1.89534 A26 1.92258 -0.00000 0.00000 -0.00009 -0.00009 1.92250 A27 1.92219 0.00000 0.00000 0.00011 0.00011 1.92230 A28 1.86051 -0.00000 0.00000 -0.00002 -0.00002 1.86049 A29 1.88628 -0.00003 0.00000 -0.00027 -0.00027 1.88600 A30 1.94110 -0.00016 0.00000 0.00104 0.00104 1.94213 A31 1.94739 0.00024 0.00000 -0.00056 -0.00056 1.94683 A32 1.90736 0.00003 0.00000 -0.00074 -0.00074 1.90662 A33 1.90649 -0.00006 0.00000 0.00051 0.00051 1.90700 A34 1.87490 -0.00002 0.00000 0.00002 0.00002 1.87491 D1 3.07876 -0.00012 0.00000 0.00000 0.00000 3.07876 D2 -0.09458 0.00090 0.00000 0.02681 0.02680 -0.06778 D3 -0.01190 0.00052 0.00000 0.00569 0.00570 -0.00620 D4 2.08175 0.00045 0.00000 0.00523 0.00524 2.08699 D5 -2.10827 0.00047 0.00000 0.00558 0.00559 -2.10269 D6 -3.12018 -0.00054 0.00000 -0.02240 -0.02241 3.14059 D7 -1.02654 -0.00061 0.00000 -0.02286 -0.02287 -1.04941 D8 1.06663 -0.00059 0.00000 -0.02252 -0.02252 1.04411 D9 3.13941 0.00002 0.00000 -0.00524 -0.00524 3.13417 D10 1.03507 0.00004 0.00000 -0.00454 -0.00454 1.03053 D11 -1.04280 0.00002 0.00000 -0.00466 -0.00466 -1.04746 D12 3.13667 0.00010 0.00000 0.00189 0.00189 3.13857 D13 1.00314 0.00010 0.00000 0.00200 0.00200 1.00514 D14 -1.01359 0.00010 0.00000 0.00201 0.00201 -1.01158 D15 -1.04433 -0.00004 0.00000 0.00029 0.00029 -1.04404 D16 3.10532 -0.00003 0.00000 0.00040 0.00040 3.10572 D17 1.08860 -0.00004 0.00000 0.00041 0.00041 1.08901 D18 1.04292 -0.00005 0.00000 0.00013 0.00013 1.04305 D19 -1.09061 -0.00005 0.00000 0.00023 0.00023 -1.09038 D20 -3.10734 -0.00005 0.00000 0.00024 0.00024 -3.10709 D21 3.14120 0.00000 0.00000 0.00010 0.00010 3.14130 D22 -1.01137 -0.00000 0.00000 0.00003 0.00003 -1.01134 D23 1.01099 -0.00000 0.00000 0.00000 0.00000 1.01099 D24 -1.04587 0.00000 0.00000 0.00009 0.00009 -1.04578 D25 1.08475 -0.00000 0.00000 0.00002 0.00002 1.08477 D26 3.10711 -0.00000 0.00000 -0.00001 -0.00001 3.10710 D27 1.04512 0.00000 0.00000 0.00009 0.00009 1.04522 D28 -3.10744 -0.00000 0.00000 0.00002 0.00002 -3.10742 D29 -1.08509 -0.00000 0.00000 -0.00001 -0.00001 -1.08510 D30 3.14136 -0.00000 0.00000 -0.00016 -0.00016 3.14120 D31 -1.02365 -0.00000 0.00000 -0.00020 -0.00020 -1.02385 D32 1.02366 -0.00000 0.00000 -0.00021 -0.00021 1.02346 D33 1.01192 -0.00000 0.00000 -0.00008 -0.00008 1.01183 D34 3.13009 0.00000 0.00000 -0.00012 -0.00012 3.12997 D35 -1.10578 -0.00000 0.00000 -0.00013 -0.00013 -1.10591 D36 -1.01270 -0.00000 0.00000 -0.00010 -0.00010 -1.01280 D37 1.10547 0.00000 0.00000 -0.00013 -0.00013 1.10534 D38 -3.13040 -0.00000 0.00000 -0.00014 -0.00014 -3.13054 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.028448 0.001800 NO RMS Displacement 0.009142 0.001200 NO Predicted change in Energy=-3.652623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.758925 -1.783912 2.131262 2 6 0 -0.017714 -0.875424 1.844508 3 8 0 1.310683 -1.006811 2.111385 4 6 0 2.265177 -0.001987 1.730708 5 6 0 6.132988 0.045646 2.305212 6 6 0 4.751625 0.517709 1.840064 7 6 0 3.636450 -0.474741 2.194025 8 6 0 -0.490797 0.416650 1.204219 9 1 0 -1.569502 0.348576 1.062883 10 1 0 -0.263492 1.281075 1.838170 11 1 0 -0.009154 0.585130 0.234700 12 1 0 2.011525 0.959097 2.196999 13 1 0 2.252432 0.134533 0.641170 14 1 0 3.841890 -1.452142 1.739382 15 1 0 3.603272 -0.634544 3.279274 16 1 0 4.529375 1.495565 2.290504 17 1 0 4.768089 0.678635 0.752735 18 1 0 6.910350 0.770788 2.040434 19 1 0 6.159010 -0.090562 3.392956 20 1 0 6.399101 -0.913283 1.844742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207051 0.000000 3 O 2.210783 1.361296 0.000000 4 C 3.532831 2.446924 1.437235 0.000000 5 C 7.132742 6.236325 4.939621 3.910535 0.000000 6 C 5.978998 4.968645 3.773308 2.542532 1.532113 7 C 4.586632 3.692645 2.387283 1.522679 2.552619 8 C 2.402868 1.517641 2.468708 2.836871 6.724905 9 H 2.519121 2.125361 3.351402 3.908151 7.807912 10 H 3.118574 2.170469 2.790536 2.837597 6.531413 11 H 3.125934 2.173655 2.792524 2.784839 6.504150 12 H 3.899206 2.758175 2.088851 1.097929 4.222862 13 H 3.868989 2.760725 2.085926 1.098132 4.223227 14 H 4.629378 3.903870 2.596866 2.142206 2.795114 15 H 4.654862 3.902322 2.599713 2.142121 2.794802 16 H 6.224665 5.147478 4.080925 2.771755 2.161956 17 H 6.205833 5.148881 4.079253 2.772047 2.161899 18 H 8.084090 7.123656 5.875471 4.719189 1.095550 19 H 7.233058 6.416044 5.097863 4.234719 1.096548 20 H 7.216469 6.416927 5.096258 4.234713 1.096538 6 7 8 9 10 6 C 0.000000 7 C 1.534230 0.000000 8 C 5.281808 4.336873 0.000000 9 H 6.370970 5.390665 1.090052 0.000000 10 H 5.072881 4.291744 1.095806 1.782214 0.000000 11 H 5.024615 4.272319 1.095597 1.782283 1.766393 12 H 2.798280 2.167091 2.746174 3.805615 2.325538 13 H 2.798238 2.167506 2.814591 3.851082 3.012846 14 H 2.172111 1.097368 4.748785 5.743117 4.932990 15 H 2.172033 1.097453 4.708743 5.712836 4.549531 16 H 1.099315 2.165348 5.248447 6.326052 4.818940 17 H 1.099296 2.165225 5.284728 6.353753 5.182461 18 H 2.182725 3.506187 7.456651 8.546446 7.194811 19 H 2.182246 2.819279 7.019100 8.084056 6.748872 20 H 2.182187 2.818964 7.046253 8.105691 7.014656 11 12 13 14 15 11 H 0.000000 12 H 2.841410 0.000000 13 H 2.341586 1.777230 0.000000 14 H 4.609239 3.061653 2.499997 0.000000 15 H 4.879206 2.498933 3.061999 1.759736 0.000000 16 H 5.064925 2.576065 3.123648 3.076580 2.524420 17 H 4.806157 3.124612 2.576242 2.524188 3.076465 18 H 7.153647 4.904942 4.904993 3.800986 3.800848 19 H 6.962570 4.442266 4.783758 3.155511 2.615461 20 H 6.775191 4.783379 4.443126 2.615492 3.154717 16 17 18 19 20 16 H 0.000000 17 H 1.757581 0.000000 18 H 2.501375 2.501188 0.000000 19 H 2.527233 3.081735 1.770805 0.000000 20 H 3.081741 2.527229 1.770809 1.769600 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6432221 0.7083773 0.6532238 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9850849639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001737 -0.005921 0.005068 Rot= 0.999999 0.001476 -0.000262 0.000297 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322833117 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000084403 0.000207644 0.000420314 2 6 0.000041270 -0.000221959 -0.000396641 3 8 0.000078190 -0.000189229 -0.000381171 4 6 -0.000052935 0.000177606 0.000326227 5 6 -0.000006708 0.000003904 -0.000003006 6 6 0.000011096 0.000001213 -0.000001012 7 6 -0.000008364 0.000001835 0.000011185 8 6 0.000006320 0.000009032 0.000024618 9 1 0.000002367 -0.000005946 -0.000006610 10 1 0.000012174 0.000006615 -0.000010469 11 1 0.000008761 -0.000003820 -0.000000183 12 1 -0.000012067 0.000007985 0.000008759 13 1 -0.000000477 0.000009006 0.000010217 14 1 -0.000001086 -0.000000700 -0.000002354 15 1 0.000003772 0.000000346 -0.000002080 16 1 -0.000002103 -0.000001103 -0.000000343 17 1 -0.000002309 -0.000000274 0.000000410 18 1 0.000002387 -0.000000727 0.000000697 19 1 0.000002065 -0.000000468 0.000001088 20 1 0.000002049 -0.000000959 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420314 RMS 0.000112938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593846 RMS 0.000080537 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-05 DEPred=-3.65D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 1.1852D+00 1.4803D-01 Trust test= 9.99D-01 RLast= 4.93D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00229 0.00245 0.00275 0.00419 Eigenvalues --- 0.03418 0.03560 0.04019 0.04158 0.04624 Eigenvalues --- 0.05183 0.05422 0.05470 0.05981 0.06396 Eigenvalues --- 0.06598 0.07974 0.08296 0.10740 0.11172 Eigenvalues --- 0.12844 0.13766 0.13932 0.14547 0.15029 Eigenvalues --- 0.15375 0.16050 0.16597 0.17780 0.20015 Eigenvalues --- 0.20813 0.21643 0.24343 0.28668 0.29305 Eigenvalues --- 0.29544 0.31540 0.33169 0.34057 0.34426 Eigenvalues --- 0.34689 0.34711 0.34801 0.34827 0.34871 Eigenvalues --- 0.34997 0.35045 0.35084 0.35567 0.36154 Eigenvalues --- 0.37099 0.47170 0.900181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.58998445D-08 EMin= 1.51055787D-03 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00107892 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28100 -0.00000 -0.00000 -0.00003 -0.00003 2.28097 R2 2.57248 0.00001 -0.00000 0.00005 0.00005 2.57252 R3 2.86793 -0.00001 -0.00000 0.00001 0.00001 2.86794 R4 2.71598 0.00000 -0.00000 0.00003 0.00003 2.71601 R5 2.87745 0.00000 0.00000 -0.00000 -0.00000 2.87744 R6 2.07478 0.00001 -0.00000 0.00004 0.00004 2.07482 R7 2.07517 -0.00001 -0.00000 -0.00003 -0.00003 2.07514 R8 2.89527 -0.00000 -0.00000 -0.00001 -0.00001 2.89526 R9 2.07029 0.00000 -0.00000 0.00000 0.00000 2.07029 R10 2.07217 0.00000 -0.00000 0.00000 0.00000 2.07218 R11 2.07216 0.00000 -0.00000 0.00000 0.00000 2.07216 R12 2.89927 0.00001 -0.00000 0.00002 0.00002 2.89929 R13 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 R14 2.07737 -0.00000 -0.00000 -0.00000 -0.00000 2.07737 R15 2.07373 0.00000 0.00000 0.00001 0.00001 2.07373 R16 2.07389 -0.00000 -0.00000 -0.00001 -0.00001 2.07388 R17 2.05990 -0.00000 -0.00000 -0.00000 -0.00000 2.05990 R18 2.07077 0.00000 -0.00000 -0.00002 -0.00002 2.07076 R19 2.07038 0.00000 -0.00000 0.00002 0.00002 2.07040 A1 2.07146 0.00007 -0.00000 0.00017 0.00016 2.07163 A2 2.15268 0.00001 0.00000 0.00005 0.00005 2.15273 A3 2.05903 -0.00008 0.00000 -0.00021 -0.00021 2.05882 A4 2.12782 -0.00006 0.00000 -0.00016 -0.00016 2.12766 A5 1.87593 0.00001 -0.00000 0.00003 0.00003 1.87596 A6 1.92418 -0.00001 -0.00000 -0.00013 -0.00013 1.92406 A7 1.91984 0.00000 0.00000 0.00011 0.00012 1.91996 A8 1.92902 0.00001 0.00000 0.00001 0.00001 1.92902 A9 1.92938 -0.00000 -0.00000 0.00001 0.00001 1.92938 A10 1.88585 -0.00000 -0.00000 -0.00003 -0.00003 1.88582 A11 1.94167 0.00000 -0.00000 0.00001 0.00001 1.94168 A12 1.93995 0.00000 -0.00000 0.00001 0.00001 1.93996 A13 1.93988 0.00000 0.00000 0.00001 0.00001 1.93989 A14 1.88086 -0.00000 0.00000 -0.00001 -0.00001 1.88085 A15 1.88088 -0.00000 0.00000 -0.00001 -0.00001 1.88087 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96708 0.00000 0.00000 0.00002 0.00002 1.96710 A18 1.90917 0.00000 -0.00000 0.00001 0.00001 1.90918 A19 1.90911 -0.00000 0.00000 0.00001 0.00001 1.90912 A20 1.91125 -0.00000 -0.00000 -0.00002 -0.00002 1.91123 A21 1.91111 -0.00000 0.00000 -0.00001 -0.00001 1.91109 A22 1.85261 0.00000 -0.00000 -0.00000 -0.00000 1.85261 A23 1.96443 -0.00000 -0.00000 -0.00002 -0.00002 1.96442 A24 1.89554 -0.00000 0.00000 -0.00002 -0.00002 1.89552 A25 1.89534 0.00000 -0.00000 0.00004 0.00004 1.89538 A26 1.92250 0.00000 -0.00000 -0.00001 -0.00001 1.92249 A27 1.92230 -0.00000 0.00000 0.00000 0.00000 1.92230 A28 1.86049 0.00000 -0.00000 0.00001 0.00001 1.86050 A29 1.88600 0.00000 -0.00000 0.00004 0.00004 1.88604 A30 1.94213 0.00001 0.00000 0.00020 0.00020 1.94233 A31 1.94683 -0.00002 -0.00000 -0.00025 -0.00025 1.94657 A32 1.90662 0.00001 -0.00000 0.00016 0.00016 1.90678 A33 1.90700 0.00000 0.00000 -0.00008 -0.00008 1.90692 A34 1.87491 -0.00001 0.00000 -0.00007 -0.00007 1.87485 D1 3.07876 0.00059 0.00000 0.00000 -0.00000 3.07876 D2 -0.06778 0.00038 0.00006 0.00021 0.00027 -0.06752 D3 -0.00620 -0.00012 0.00001 0.00118 0.00119 -0.00501 D4 2.08699 -0.00010 0.00001 0.00152 0.00153 2.08852 D5 -2.10269 -0.00012 0.00001 0.00140 0.00141 -2.10127 D6 3.14059 0.00011 -0.00005 0.00095 0.00091 3.14150 D7 -1.04941 0.00012 -0.00005 0.00130 0.00125 -1.04816 D8 1.04411 0.00011 -0.00005 0.00118 0.00113 1.04524 D9 3.13417 0.00000 -0.00001 0.00135 0.00134 3.13551 D10 1.03053 -0.00000 -0.00001 0.00140 0.00139 1.03192 D11 -1.04746 0.00001 -0.00001 0.00144 0.00143 -1.04603 D12 3.13857 0.00000 0.00000 0.00011 0.00011 3.13868 D13 1.00514 0.00001 0.00000 0.00014 0.00015 1.00528 D14 -1.01158 0.00000 0.00000 0.00012 0.00013 -1.01145 D15 -1.04404 -0.00000 0.00000 -0.00003 -0.00003 -1.04406 D16 3.10572 -0.00000 0.00000 0.00001 0.00001 3.10573 D17 1.08901 -0.00000 0.00000 -0.00001 -0.00001 1.08900 D18 1.04305 -0.00000 0.00000 -0.00005 -0.00005 1.04300 D19 -1.09038 -0.00000 0.00000 -0.00001 -0.00001 -1.09039 D20 -3.10709 -0.00000 0.00000 -0.00003 -0.00003 -3.10713 D21 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 D22 -1.01134 -0.00000 0.00000 0.00002 0.00002 -1.01132 D23 1.01099 0.00000 0.00000 0.00003 0.00003 1.01101 D24 -1.04578 0.00000 0.00000 0.00003 0.00003 -1.04575 D25 1.08477 -0.00000 0.00000 0.00002 0.00002 1.08479 D26 3.10710 0.00000 -0.00000 0.00003 0.00003 3.10712 D27 1.04522 0.00000 0.00000 0.00003 0.00003 1.04525 D28 -3.10742 -0.00000 0.00000 0.00002 0.00002 -3.10740 D29 -1.08510 0.00000 -0.00000 0.00003 0.00003 -1.08507 D30 3.14120 0.00000 -0.00000 0.00011 0.00011 3.14131 D31 -1.02385 -0.00000 -0.00000 0.00007 0.00007 -1.02378 D32 1.02346 -0.00000 -0.00000 0.00007 0.00007 1.02353 D33 1.01183 0.00000 -0.00000 0.00010 0.00010 1.01193 D34 3.12997 -0.00000 -0.00000 0.00006 0.00006 3.13002 D35 -1.10591 -0.00000 -0.00000 0.00006 0.00006 -1.10585 D36 -1.01280 0.00000 -0.00000 0.00012 0.00012 -1.01268 D37 1.10534 0.00000 -0.00000 0.00008 0.00008 1.10542 D38 -3.13054 0.00000 -0.00000 0.00008 0.00008 -3.13046 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-4.268541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.759235 -1.783748 2.131482 2 6 0 -0.017818 -0.875419 1.844818 3 8 0 1.310464 -1.006537 2.112523 4 6 0 2.264904 -0.001640 1.731848 5 6 0 6.132980 0.045518 2.304605 6 6 0 4.751410 0.517910 1.840429 7 6 0 3.636346 -0.474694 2.194354 8 6 0 -0.490325 0.416287 1.203346 9 1 0 -1.569082 0.348669 1.062208 10 1 0 -0.262270 1.281366 1.836119 11 1 0 -0.008752 0.583238 0.233514 12 1 0 2.011465 0.959219 2.198761 13 1 0 2.251724 0.135490 0.642409 14 1 0 3.841551 -1.451853 1.739081 15 1 0 3.603647 -0.635084 3.279528 16 1 0 4.529413 1.495505 2.291557 17 1 0 4.767327 0.679480 0.753188 18 1 0 6.910243 0.770792 2.039893 19 1 0 6.159545 -0.091361 3.392252 20 1 0 6.398847 -0.913137 1.843417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207037 0.000000 3 O 2.210899 1.361320 0.000000 4 C 3.532851 2.446849 1.437250 0.000000 5 C 7.132939 6.236333 4.939674 3.910535 0.000000 6 C 5.979093 4.968593 3.773338 2.542525 1.532106 7 C 4.586798 3.692651 2.387316 1.522677 2.552638 8 C 2.402895 1.517648 2.468578 2.836418 6.724464 9 H 2.519207 2.125392 3.351348 3.907760 7.807510 10 H 3.119157 2.170611 2.790052 2.836122 6.530392 11 H 3.125401 2.173491 2.792560 2.785067 6.503801 12 H 3.899382 2.758471 2.088788 1.097948 4.222906 13 H 3.868681 2.760171 2.086009 1.098115 4.223167 14 H 4.629402 3.903612 2.596953 2.142191 2.795101 15 H 4.655339 3.902712 2.599724 2.142147 2.794856 16 H 6.224863 5.147636 4.080918 2.771771 2.161957 17 H 6.205649 5.148493 4.079258 2.771970 2.161900 18 H 8.084242 7.123629 5.875517 4.719186 1.095551 19 H 7.233481 6.416316 5.097925 4.234763 1.096549 20 H 7.216584 6.416776 5.096350 4.234708 1.096540 6 7 8 9 10 6 C 0.000000 7 C 1.534240 0.000000 8 C 5.281287 4.336515 0.000000 9 H 6.370470 5.390377 1.090050 0.000000 10 H 5.071476 4.290838 1.095797 1.782307 0.000000 11 H 5.024498 4.272102 1.095609 1.782242 1.766352 12 H 2.798294 2.167109 2.746740 3.805896 2.324900 13 H 2.798201 2.167496 2.812887 3.849706 3.009675 14 H 2.172115 1.097371 4.747854 5.742385 4.931658 15 H 2.172040 1.097449 4.709196 5.713266 4.549893 16 H 1.099314 2.165341 5.248494 6.325992 4.818039 17 H 1.099296 2.165224 5.283447 6.352559 5.179947 18 H 2.182727 3.506208 7.456132 8.545935 7.193550 19 H 2.182250 2.819298 7.019245 8.084208 6.748751 20 H 2.182190 2.819007 7.045407 8.104958 7.013300 11 12 13 14 15 11 H 0.000000 12 H 2.843385 0.000000 13 H 2.340389 1.777213 0.000000 14 H 4.607945 3.061664 2.499980 0.000000 15 H 4.879747 2.498980 3.062006 1.759740 0.000000 16 H 5.065838 2.576096 3.123651 3.076573 2.524388 17 H 4.805231 3.124533 2.576132 2.524208 3.076462 18 H 7.153368 4.904974 4.904934 3.800988 3.800889 19 H 6.962801 4.442376 4.783740 3.155473 2.615522 20 H 6.774086 4.783420 4.443047 2.615504 3.154817 16 17 18 19 20 16 H 0.000000 17 H 1.757578 0.000000 18 H 2.501379 2.501207 0.000000 19 H 2.527253 3.081742 1.770800 0.000000 20 H 3.081748 2.527229 1.770804 1.769596 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6434374 0.7083985 0.6532407 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9882191000 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000081 -0.000528 0.000195 Rot= 1.000000 0.000102 0.000007 0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322833170 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000073487 0.000196438 0.000435184 2 6 0.000061781 -0.000180740 -0.000418862 3 8 0.000065248 -0.000204313 -0.000387563 4 6 -0.000051326 0.000184695 0.000358728 5 6 -0.000002218 0.000001191 -0.000001025 6 6 0.000003347 0.000000838 -0.000000331 7 6 -0.000003863 -0.000000816 0.000004448 8 6 -0.000002456 0.000000574 0.000010368 9 1 -0.000000024 -0.000000974 -0.000001758 10 1 0.000002322 0.000001874 -0.000005401 11 1 0.000000669 -0.000001189 -0.000000495 12 1 -0.000002610 0.000002056 0.000002955 13 1 0.000000278 0.000001471 0.000004846 14 1 -0.000000253 -0.000000537 -0.000000617 15 1 0.000001753 0.000000565 -0.000001206 16 1 -0.000000853 -0.000000371 -0.000000347 17 1 -0.000000811 -0.000000254 0.000000017 18 1 0.000000968 -0.000000235 0.000000310 19 1 0.000000847 0.000000007 0.000000410 20 1 0.000000686 -0.000000280 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435184 RMS 0.000115989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597522 RMS 0.000079833 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-08 DEPred=-4.27D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.96D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00116 0.00229 0.00245 0.00274 0.00408 Eigenvalues --- 0.03382 0.03559 0.04018 0.04158 0.04621 Eigenvalues --- 0.05173 0.05422 0.05469 0.05816 0.06336 Eigenvalues --- 0.06596 0.07970 0.08295 0.10721 0.11152 Eigenvalues --- 0.12825 0.13752 0.13913 0.14537 0.15013 Eigenvalues --- 0.15283 0.16019 0.16595 0.17779 0.20022 Eigenvalues --- 0.20827 0.21739 0.24335 0.28947 0.29512 Eigenvalues --- 0.29895 0.31543 0.33174 0.34075 0.34448 Eigenvalues --- 0.34486 0.34724 0.34795 0.34829 0.34872 Eigenvalues --- 0.34962 0.35016 0.35054 0.35541 0.35874 Eigenvalues --- 0.37171 0.50980 0.900071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58332430D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80404 -0.80404 Iteration 1 RMS(Cart)= 0.00073042 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28097 0.00000 -0.00002 0.00002 -0.00001 2.28096 R2 2.57252 0.00001 0.00004 -0.00002 0.00002 2.57254 R3 2.86794 -0.00000 0.00001 -0.00001 -0.00000 2.86794 R4 2.71601 -0.00000 0.00002 -0.00003 -0.00001 2.71600 R5 2.87744 0.00000 -0.00000 0.00000 -0.00000 2.87744 R6 2.07482 0.00000 0.00003 -0.00001 0.00002 2.07484 R7 2.07514 -0.00000 -0.00003 0.00001 -0.00002 2.07512 R8 2.89526 0.00000 -0.00001 0.00000 -0.00001 2.89526 R9 2.07029 0.00000 0.00000 -0.00000 0.00000 2.07029 R10 2.07218 0.00000 0.00000 -0.00000 0.00000 2.07218 R11 2.07216 0.00000 0.00000 -0.00000 0.00000 2.07216 R12 2.89929 0.00000 0.00002 -0.00001 0.00001 2.89930 R13 2.07740 -0.00000 -0.00000 0.00000 -0.00000 2.07740 R14 2.07737 -0.00000 -0.00000 0.00000 0.00000 2.07737 R15 2.07373 0.00000 0.00000 -0.00000 0.00000 2.07373 R16 2.07388 -0.00000 -0.00001 -0.00000 -0.00001 2.07387 R17 2.05990 0.00000 -0.00000 0.00000 -0.00000 2.05989 R18 2.07076 -0.00000 -0.00001 -0.00000 -0.00002 2.07074 R19 2.07040 0.00000 0.00002 -0.00000 0.00002 2.07042 A1 2.07163 0.00001 0.00013 -0.00009 0.00004 2.07167 A2 2.15273 -0.00000 0.00004 -0.00004 -0.00000 2.15273 A3 2.05882 -0.00001 -0.00017 0.00013 -0.00004 2.05878 A4 2.12766 0.00001 -0.00013 0.00015 0.00002 2.12768 A5 1.87596 -0.00000 0.00002 -0.00002 0.00000 1.87596 A6 1.92406 -0.00000 -0.00010 0.00004 -0.00006 1.92399 A7 1.91996 0.00000 0.00009 -0.00003 0.00006 1.92002 A8 1.92902 0.00000 0.00001 -0.00000 0.00000 1.92903 A9 1.92938 -0.00000 0.00001 -0.00001 0.00000 1.92939 A10 1.88582 -0.00000 -0.00002 0.00001 -0.00001 1.88582 A11 1.94168 0.00000 0.00001 -0.00000 0.00001 1.94169 A12 1.93996 0.00000 0.00001 -0.00000 0.00001 1.93997 A13 1.93989 0.00000 0.00001 -0.00000 0.00000 1.93990 A14 1.88085 -0.00000 -0.00001 0.00000 -0.00001 1.88085 A15 1.88087 -0.00000 -0.00001 0.00000 -0.00001 1.88087 A16 1.87776 -0.00000 -0.00001 0.00000 -0.00001 1.87775 A17 1.96710 0.00000 0.00001 -0.00001 0.00001 1.96711 A18 1.90918 0.00000 0.00001 -0.00000 0.00001 1.90918 A19 1.90912 0.00000 0.00001 -0.00000 0.00000 1.90912 A20 1.91123 -0.00000 -0.00002 0.00001 -0.00001 1.91122 A21 1.91109 -0.00000 -0.00001 0.00000 -0.00001 1.91109 A22 1.85261 0.00000 -0.00000 0.00000 -0.00000 1.85260 A23 1.96442 -0.00000 -0.00001 0.00000 -0.00001 1.96441 A24 1.89552 -0.00000 -0.00002 0.00001 -0.00001 1.89551 A25 1.89538 0.00000 0.00003 -0.00001 0.00002 1.89541 A26 1.92249 0.00000 -0.00001 0.00001 -0.00000 1.92248 A27 1.92230 -0.00000 0.00000 -0.00000 -0.00000 1.92230 A28 1.86050 -0.00000 0.00001 -0.00000 0.00000 1.86051 A29 1.88604 -0.00000 0.00003 -0.00002 0.00001 1.88605 A30 1.94233 0.00001 0.00016 -0.00000 0.00016 1.94249 A31 1.94657 -0.00000 -0.00020 0.00004 -0.00016 1.94641 A32 1.90678 0.00000 0.00013 -0.00004 0.00009 1.90687 A33 1.90692 -0.00000 -0.00006 -0.00000 -0.00006 1.90686 A34 1.87485 -0.00000 -0.00005 0.00002 -0.00003 1.87481 D1 3.07876 0.00060 -0.00000 0.00000 -0.00000 3.07876 D2 -0.06752 0.00037 0.00022 -0.00008 0.00014 -0.06738 D3 -0.00501 -0.00012 0.00096 0.00010 0.00105 -0.00396 D4 2.08852 -0.00011 0.00123 0.00003 0.00126 2.08978 D5 -2.10127 -0.00012 0.00113 0.00009 0.00122 -2.10005 D6 3.14150 0.00012 0.00073 0.00018 0.00091 -3.14078 D7 -1.04816 0.00012 0.00100 0.00012 0.00112 -1.04704 D8 1.04524 0.00012 0.00091 0.00017 0.00108 1.04632 D9 3.13551 0.00000 0.00108 -0.00013 0.00094 3.13645 D10 1.03192 0.00000 0.00112 -0.00014 0.00097 1.03289 D11 -1.04603 0.00000 0.00115 -0.00017 0.00098 -1.04504 D12 3.13868 0.00000 0.00009 -0.00002 0.00006 3.13874 D13 1.00528 0.00000 0.00012 -0.00004 0.00008 1.00537 D14 -1.01145 0.00000 0.00010 -0.00004 0.00007 -1.01138 D15 -1.04406 -0.00000 -0.00002 0.00001 -0.00001 -1.04407 D16 3.10573 -0.00000 0.00001 0.00000 0.00001 3.10574 D17 1.08900 -0.00000 -0.00001 0.00000 -0.00000 1.08900 D18 1.04300 -0.00000 -0.00004 0.00003 -0.00001 1.04298 D19 -1.09039 -0.00000 -0.00001 0.00001 0.00000 -1.09039 D20 -3.10713 -0.00000 -0.00003 0.00002 -0.00001 -3.10714 D21 3.14133 0.00000 0.00002 -0.00001 0.00002 3.14134 D22 -1.01132 -0.00000 0.00002 -0.00001 0.00001 -1.01131 D23 1.01101 0.00000 0.00002 -0.00001 0.00001 1.01103 D24 -1.04575 0.00000 0.00002 -0.00001 0.00002 -1.04573 D25 1.08479 -0.00000 0.00002 -0.00001 0.00001 1.08480 D26 3.10712 0.00000 0.00002 -0.00001 0.00001 3.10714 D27 1.04525 0.00000 0.00002 -0.00001 0.00002 1.04526 D28 -3.10740 -0.00000 0.00002 -0.00001 0.00001 -3.10739 D29 -1.08507 0.00000 0.00002 -0.00001 0.00001 -1.08505 D30 3.14131 0.00000 0.00009 -0.00005 0.00004 3.14135 D31 -1.02378 -0.00000 0.00005 -0.00003 0.00002 -1.02376 D32 1.02353 -0.00000 0.00006 -0.00003 0.00002 1.02355 D33 1.01193 0.00000 0.00008 -0.00005 0.00004 1.01197 D34 3.13002 -0.00000 0.00004 -0.00003 0.00001 3.13004 D35 -1.10585 -0.00000 0.00005 -0.00003 0.00002 -1.10583 D36 -1.01268 0.00000 0.00010 -0.00005 0.00005 -1.01263 D37 1.10542 0.00000 0.00006 -0.00004 0.00003 1.10544 D38 -3.13046 0.00000 0.00007 -0.00004 0.00003 -3.13043 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002919 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-7.211079D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.759265 -1.783711 2.131619 2 6 0 -0.017853 -0.875379 1.844964 3 8 0 1.310362 -1.006195 2.113204 4 6 0 2.264798 -0.001281 1.732579 5 6 0 6.133037 0.045357 2.304269 6 6 0 4.751366 0.518037 1.840694 7 6 0 3.636321 -0.474621 2.194550 8 6 0 -0.490249 0.415996 1.202743 9 1 0 -1.569081 0.348592 1.062081 10 1 0 -0.261578 1.281588 1.834575 11 1 0 -0.009049 0.581869 0.232531 12 1 0 2.011552 0.959432 2.199924 13 1 0 2.251348 0.136270 0.643207 14 1 0 3.841324 -1.451620 1.738840 15 1 0 3.603916 -0.635423 3.279668 16 1 0 4.529568 1.495465 2.292281 17 1 0 4.766967 0.680043 0.753513 18 1 0 6.910277 0.770683 2.039632 19 1 0 6.159917 -0.091976 3.391852 20 1 0 6.398706 -0.913126 1.842609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207034 0.000000 3 O 2.210934 1.361331 0.000000 4 C 3.532880 2.446870 1.437245 0.000000 5 C 7.132960 6.236358 4.939682 3.910534 0.000000 6 C 5.979108 4.968609 3.773334 2.542519 1.532104 7 C 4.586813 3.692669 2.387314 1.522676 2.552647 8 C 2.402892 1.517647 2.468555 2.836393 6.724481 9 H 2.519212 2.125398 3.351343 3.907762 7.807534 10 H 3.119614 2.170718 2.789728 2.835266 6.529929 11 H 3.124953 2.173382 2.792799 2.785783 6.504241 12 H 3.899606 2.758806 2.088750 1.097959 4.222920 13 H 3.868525 2.759878 2.086042 1.098104 4.223139 14 H 4.629252 3.903404 2.596983 2.142185 2.795103 15 H 4.655527 3.902969 2.599711 2.142162 2.794873 16 H 6.224995 5.147818 4.080889 2.771768 2.161959 17 H 6.205522 5.148311 4.079249 2.771935 2.161900 18 H 8.084261 7.123651 5.875522 4.719183 1.095552 19 H 7.233618 6.416496 5.097933 4.234781 1.096550 20 H 7.216508 6.416670 5.096383 4.234709 1.096541 6 7 8 9 10 6 C 0.000000 7 C 1.534245 0.000000 8 C 5.281280 4.336526 0.000000 9 H 6.370479 5.390396 1.090049 0.000000 10 H 5.070765 4.290393 1.095788 1.782356 0.000000 11 H 5.025118 4.272518 1.095619 1.782210 1.766330 12 H 2.798295 2.167120 2.747490 3.806408 2.324733 13 H 2.798180 2.167488 2.812060 3.849183 3.007642 14 H 2.172119 1.097373 4.747411 5.742060 4.930862 15 H 2.172040 1.097447 4.709701 5.713657 4.550305 16 H 1.099313 2.165336 5.248896 6.326312 4.817709 17 H 1.099296 2.165224 5.282977 6.352211 5.178496 18 H 2.182729 3.506219 7.456137 8.545951 7.192954 19 H 2.182252 2.819306 7.019611 8.084513 6.748881 20 H 2.182192 2.819028 7.045118 8.104738 7.012576 11 12 13 14 15 11 H 0.000000 12 H 2.845350 0.000000 13 H 2.340215 1.777207 0.000000 14 H 4.607539 3.061672 2.499966 0.000000 15 H 4.880611 2.499006 3.062006 1.759742 0.000000 16 H 5.067176 2.576095 3.123643 3.076571 2.524371 17 H 4.805350 3.124496 2.576082 2.524217 3.076459 18 H 7.153904 4.904980 4.904907 3.800998 3.800901 19 H 6.963585 4.442419 4.783729 3.155465 2.615542 20 H 6.773971 4.783437 4.443014 2.615520 3.154855 16 17 18 19 20 16 H 0.000000 17 H 1.757577 0.000000 18 H 2.501383 2.501219 0.000000 19 H 2.527265 3.081746 1.770797 0.000000 20 H 3.081751 2.527229 1.770802 1.769594 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6434916 0.7083962 0.6532373 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9879086094 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000011 -0.000307 0.000099 Rot= 1.000000 0.000063 0.000006 0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322833178 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000068235 0.000193553 0.000439989 2 6 0.000068469 -0.000166697 -0.000421559 3 8 0.000056830 -0.000217925 -0.000388764 4 6 -0.000055197 0.000192715 0.000370594 5 6 -0.000000106 0.000000067 -0.000000120 6 6 -0.000000021 0.000000303 -0.000000087 7 6 -0.000000441 -0.000000558 0.000000373 8 6 -0.000000407 -0.000001913 0.000000648 9 1 -0.000000352 0.000000616 -0.000000094 10 1 -0.000000281 0.000000006 -0.000000771 11 1 -0.000000917 0.000000257 -0.000000641 12 1 0.000000446 -0.000000305 -0.000000063 13 1 -0.000000166 -0.000000521 0.000000301 14 1 -0.000000044 -0.000000067 0.000000232 15 1 0.000000179 0.000000430 -0.000000160 16 1 -0.000000080 0.000000052 -0.000000287 17 1 -0.000000071 -0.000000236 -0.000000018 18 1 0.000000194 -0.000000028 0.000000015 19 1 0.000000112 0.000000247 0.000000134 20 1 0.000000086 0.000000002 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439989 RMS 0.000117281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598490 RMS 0.000079939 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.45D-09 DEPred=-7.21D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.22D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00091 0.00229 0.00245 0.00274 0.00406 Eigenvalues --- 0.03402 0.03559 0.04018 0.04158 0.04621 Eigenvalues --- 0.05183 0.05422 0.05470 0.05896 0.06360 Eigenvalues --- 0.06598 0.07970 0.08294 0.10723 0.11157 Eigenvalues --- 0.12830 0.13776 0.13932 0.14528 0.15038 Eigenvalues --- 0.15347 0.15993 0.16595 0.17783 0.20010 Eigenvalues --- 0.20830 0.21760 0.24340 0.28949 0.29504 Eigenvalues --- 0.30089 0.31543 0.33194 0.34091 0.34442 Eigenvalues --- 0.34619 0.34727 0.34800 0.34830 0.34872 Eigenvalues --- 0.34993 0.35035 0.35063 0.35560 0.36718 Eigenvalues --- 0.37999 0.52928 0.899981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.04238388D-10. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.29094 -0.29094 0.00000 Iteration 1 RMS(Cart)= 0.00019506 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28096 0.00000 -0.00000 0.00000 0.00000 2.28097 R2 2.57254 0.00000 0.00001 -0.00001 -0.00000 2.57254 R3 2.86794 0.00000 -0.00000 -0.00000 -0.00000 2.86793 R4 2.71600 -0.00000 -0.00000 -0.00000 -0.00000 2.71600 R5 2.87744 -0.00000 -0.00000 0.00000 0.00000 2.87744 R6 2.07484 -0.00000 0.00001 -0.00000 0.00000 2.07484 R7 2.07512 -0.00000 -0.00001 0.00000 -0.00000 2.07511 R8 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R9 2.07029 0.00000 0.00000 -0.00000 0.00000 2.07029 R10 2.07218 0.00000 0.00000 -0.00000 0.00000 2.07218 R11 2.07216 -0.00000 0.00000 -0.00000 0.00000 2.07216 R12 2.89930 0.00000 0.00000 -0.00000 0.00000 2.89930 R13 2.07740 -0.00000 -0.00000 0.00000 -0.00000 2.07740 R14 2.07737 -0.00000 0.00000 -0.00000 -0.00000 2.07737 R15 2.07373 0.00000 0.00000 -0.00000 0.00000 2.07373 R16 2.07387 -0.00000 -0.00000 0.00000 -0.00000 2.07387 R17 2.05989 0.00000 -0.00000 0.00000 0.00000 2.05990 R18 2.07074 -0.00000 -0.00001 0.00000 -0.00000 2.07074 R19 2.07042 0.00000 0.00001 -0.00000 0.00000 2.07042 A1 2.07167 -0.00000 0.00001 -0.00002 -0.00001 2.07166 A2 2.15273 -0.00000 -0.00000 0.00000 0.00000 2.15273 A3 2.05878 0.00001 -0.00001 0.00002 0.00001 2.05879 A4 2.12768 0.00001 0.00001 0.00000 0.00001 2.12769 A5 1.87596 -0.00000 0.00000 -0.00000 -0.00000 1.87596 A6 1.92399 0.00000 -0.00002 0.00001 -0.00001 1.92399 A7 1.92002 0.00000 0.00002 -0.00001 0.00001 1.92003 A8 1.92903 -0.00000 0.00000 -0.00000 0.00000 1.92903 A9 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A10 1.88582 0.00000 -0.00000 0.00000 0.00000 1.88582 A11 1.94169 0.00000 0.00000 0.00000 0.00000 1.94169 A12 1.93997 0.00000 0.00000 -0.00000 0.00000 1.93997 A13 1.93990 0.00000 0.00000 -0.00000 0.00000 1.93990 A14 1.88085 -0.00000 -0.00000 0.00000 -0.00000 1.88085 A15 1.88087 -0.00000 -0.00000 0.00000 -0.00000 1.88087 A16 1.87775 -0.00000 -0.00000 0.00000 -0.00000 1.87775 A17 1.96711 -0.00000 0.00000 -0.00000 0.00000 1.96711 A18 1.90918 0.00000 0.00000 -0.00000 0.00000 1.90918 A19 1.90912 0.00000 0.00000 -0.00000 0.00000 1.90912 A20 1.91122 -0.00000 -0.00000 0.00000 -0.00000 1.91122 A21 1.91109 -0.00000 -0.00000 0.00000 -0.00000 1.91109 A22 1.85260 -0.00000 -0.00000 0.00000 -0.00000 1.85260 A23 1.96441 0.00000 -0.00000 0.00000 -0.00000 1.96441 A24 1.89551 -0.00000 -0.00000 0.00000 -0.00000 1.89551 A25 1.89541 0.00000 0.00001 -0.00001 0.00000 1.89541 A26 1.92248 0.00000 -0.00000 0.00000 0.00000 1.92248 A27 1.92230 -0.00000 -0.00000 -0.00000 -0.00000 1.92230 A28 1.86051 0.00000 0.00000 -0.00000 0.00000 1.86051 A29 1.88605 0.00000 0.00000 0.00000 0.00000 1.88605 A30 1.94249 0.00000 0.00005 -0.00002 0.00003 1.94253 A31 1.94641 0.00000 -0.00005 0.00002 -0.00002 1.94639 A32 1.90687 -0.00000 0.00003 -0.00002 0.00001 1.90688 A33 1.90686 -0.00000 -0.00002 -0.00000 -0.00002 1.90684 A34 1.87481 -0.00000 -0.00001 0.00001 -0.00000 1.87481 D1 3.07876 0.00060 -0.00000 0.00000 0.00000 3.07876 D2 -0.06738 0.00037 0.00004 -0.00002 0.00002 -0.06735 D3 -0.00396 -0.00012 0.00031 0.00002 0.00032 -0.00364 D4 2.08978 -0.00012 0.00037 -0.00001 0.00036 2.09014 D5 -2.10005 -0.00012 0.00036 0.00000 0.00036 -2.09969 D6 -3.14078 0.00012 0.00026 0.00003 0.00030 -3.14048 D7 -1.04704 0.00012 0.00033 0.00001 0.00033 -1.04670 D8 1.04632 0.00012 0.00031 0.00002 0.00033 1.04665 D9 3.13645 0.00000 0.00027 -0.00001 0.00026 3.13672 D10 1.03289 0.00000 0.00028 -0.00001 0.00027 1.03316 D11 -1.04504 0.00000 0.00029 -0.00002 0.00027 -1.04478 D12 3.13874 -0.00000 0.00002 0.00000 0.00002 3.13876 D13 1.00537 -0.00000 0.00002 -0.00000 0.00002 1.00539 D14 -1.01138 -0.00000 0.00002 -0.00000 0.00002 -1.01136 D15 -1.04407 0.00000 -0.00000 0.00001 0.00001 -1.04406 D16 3.10574 -0.00000 0.00000 0.00001 0.00001 3.10575 D17 1.08900 -0.00000 -0.00000 0.00001 0.00001 1.08900 D18 1.04298 0.00000 -0.00000 0.00002 0.00001 1.04299 D19 -1.09039 0.00000 0.00000 0.00001 0.00001 -1.09038 D20 -3.10714 0.00000 -0.00000 0.00001 0.00001 -3.10713 D21 3.14134 0.00000 0.00000 -0.00000 0.00000 3.14135 D22 -1.01131 -0.00000 0.00000 -0.00000 0.00000 -1.01131 D23 1.01103 0.00000 0.00000 -0.00000 0.00000 1.01103 D24 -1.04573 -0.00000 0.00000 -0.00000 0.00000 -1.04573 D25 1.08480 -0.00000 0.00000 -0.00000 0.00000 1.08480 D26 3.10714 0.00000 0.00000 -0.00000 0.00000 3.10714 D27 1.04526 -0.00000 0.00000 -0.00000 0.00000 1.04526 D28 -3.10739 -0.00000 0.00000 -0.00000 0.00000 -3.10739 D29 -1.08505 0.00000 0.00000 -0.00000 0.00000 -1.08505 D30 3.14135 0.00000 0.00001 -0.00001 -0.00000 3.14135 D31 -1.02376 -0.00000 0.00001 -0.00001 -0.00000 -1.02377 D32 1.02355 -0.00000 0.00001 -0.00001 -0.00000 1.02355 D33 1.01197 -0.00000 0.00001 -0.00001 -0.00000 1.01197 D34 3.13004 -0.00000 0.00000 -0.00001 -0.00000 3.13004 D35 -1.10583 -0.00000 0.00000 -0.00001 -0.00000 -1.10584 D36 -1.01263 0.00000 0.00001 -0.00001 -0.00000 -1.01263 D37 1.10544 0.00000 0.00001 -0.00001 -0.00000 1.10544 D38 -3.13043 -0.00000 0.00001 -0.00001 -0.00000 -3.13043 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-5.386543D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.207 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3613 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4372 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5227 -DE/DX = 0.0 ! ! R6 R(4,12) 1.098 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0981 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.09 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.6979 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.3421 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.9594 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.9074 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.4847 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.2368 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.0093 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5251 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5456 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0493 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2505 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1522 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1479 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7646 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7657 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5874 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7068 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3882 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3846 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5049 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4972 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1464 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5522 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6048 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5987 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1502 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1396 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5991 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.0626 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.2967 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.5212 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.2557 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.2551 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4189 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 176.4 -DE/DX = 0.0006 ! ! D2 D(8,2,3,4) -3.8605 -DE/DX = 0.0004 ! ! D3 D(1,2,8,9) -0.2269 -DE/DX = -0.0001 ! ! D4 D(1,2,8,10) 119.7357 -DE/DX = -0.0001 ! ! D5 D(1,2,8,11) -120.3241 -DE/DX = -0.0001 ! ! D6 D(3,2,8,9) -179.9533 -DE/DX = 0.0001 ! ! D7 D(3,2,8,10) -59.9907 -DE/DX = 0.0001 ! ! D8 D(3,2,8,11) 59.9494 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) 179.7056 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.1805 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.8766 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.8365 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.6032 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9478 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8207 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.946 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3949 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7585 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4748 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0258 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9857 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9438 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9277 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9161 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1544 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0258 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8891 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0404 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.169 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9862 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6573 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.645 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9816 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3381 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3596 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0193 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3372 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466626 RMS(Int)= 0.00408297 Iteration 2 RMS(Cart)= 0.00015082 RMS(Int)= 0.00408094 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00408094 Iteration 1 RMS(Cart)= 0.00563068 RMS(Int)= 0.00156645 Iteration 2 RMS(Cart)= 0.00216147 RMS(Int)= 0.00174181 Iteration 3 RMS(Cart)= 0.00082953 RMS(Int)= 0.00188806 Iteration 4 RMS(Cart)= 0.00031834 RMS(Int)= 0.00195292 Iteration 5 RMS(Cart)= 0.00012216 RMS(Int)= 0.00197894 Iteration 6 RMS(Cart)= 0.00004688 RMS(Int)= 0.00198908 Iteration 7 RMS(Cart)= 0.00001799 RMS(Int)= 0.00199299 Iteration 8 RMS(Cart)= 0.00000690 RMS(Int)= 0.00199450 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199508 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199530 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.767463 -1.759713 2.183193 2 6 0 -0.018470 -0.873941 1.849224 3 8 0 1.310824 -1.008144 2.110365 4 6 0 2.263116 0.003708 1.742968 5 6 0 6.133507 0.043532 2.300450 6 6 0 4.749741 0.522936 1.850206 7 6 0 3.636728 -0.476339 2.191636 8 6 0 -0.486833 0.406566 1.182717 9 1 0 -1.568829 0.349233 1.063377 10 1 0 -0.236023 1.285044 1.787866 11 1 0 -0.021584 0.541572 0.199970 12 1 0 2.011048 0.956267 2.227357 13 1 0 2.245359 0.159518 0.656110 14 1 0 3.840612 -1.445408 1.718786 15 1 0 3.608627 -0.655368 3.274027 16 1 0 4.529042 1.492490 2.319003 17 1 0 4.761032 0.703192 0.765837 18 1 0 6.909240 0.773768 2.045040 19 1 0 6.164683 -0.112032 3.385472 20 1 0 6.398026 -0.906879 1.821729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207111 0.000000 3 O 2.211207 1.361332 0.000000 4 C 3.533816 2.446874 1.437249 0.000000 5 C 7.133641 6.236359 4.939679 3.910537 0.000000 6 C 5.980042 4.968611 3.773333 2.542519 1.532109 7 C 4.587376 3.692669 2.387311 1.522681 2.552648 8 C 2.402596 1.517661 2.468502 2.835206 6.723840 9 H 2.518695 2.125400 3.351277 3.907049 7.807034 10 H 3.115968 2.170787 2.784861 2.808832 6.509609 11 H 3.128165 2.173413 2.797595 2.808914 6.522669 12 H 3.885694 2.758911 2.088758 1.097971 4.222925 13 H 3.884910 2.759797 2.086060 1.098113 4.223150 14 H 4.642071 3.903345 2.596992 2.142199 2.795110 15 H 4.643238 3.903033 2.599704 2.142177 2.794876 16 H 6.216770 5.147869 4.080886 2.771770 2.161974 17 H 6.216032 5.148272 4.079260 2.771939 2.161915 18 H 8.085133 7.123654 5.875521 4.719185 1.095555 19 H 7.225993 6.416536 5.097927 4.234789 1.096560 20 H 7.225110 6.416639 5.096390 4.234720 1.096551 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.280226 4.336034 0.000000 9 H 6.369741 5.390024 1.090067 0.000000 10 H 5.044060 4.273606 1.095826 1.782414 0.000000 11 H 5.048680 4.287905 1.095661 1.782254 1.766394 12 H 2.798296 2.167135 2.762761 3.812985 2.313131 13 H 2.798189 2.167501 2.793424 3.840559 2.950413 14 H 2.172134 1.097383 4.737506 5.736929 4.907046 15 H 2.172051 1.097456 4.719542 5.718588 4.555789 16 H 1.099324 2.165349 5.256365 6.329903 4.799061 17 H 1.099307 2.165238 5.272746 6.346728 5.133581 18 H 2.182731 3.506222 7.455222 8.545265 7.168147 19 H 2.182267 2.819312 7.025933 8.087775 6.743383 20 H 2.182207 2.819035 7.038093 8.100845 6.986865 11 12 13 14 15 11 H 0.000000 12 H 2.900666 0.000000 13 H 2.343729 1.777225 0.000000 14 H 4.601245 3.061698 2.499980 0.000000 15 H 4.905194 2.499029 3.062029 1.759759 0.000000 16 H 5.109085 2.576088 3.123657 3.076595 2.524386 17 H 4.818687 3.124500 2.576088 2.524236 3.076481 18 H 7.175969 4.904981 4.904917 3.801008 3.800906 19 H 6.988886 4.442429 4.783749 3.155477 2.615541 20 H 6.777869 4.783453 4.443029 2.615525 3.154865 16 17 18 19 20 16 H 0.000000 17 H 1.757594 0.000000 18 H 2.501391 2.501228 0.000000 19 H 2.527284 3.081771 1.770809 0.000000 20 H 3.081777 2.527248 1.770814 1.769611 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6451587 0.7084204 0.6531932 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9898744680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002643 -0.025123 0.005917 Rot= 0.999987 0.005063 -0.000298 0.000849 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322826442 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000319688 -0.000567027 -0.001168974 2 6 -0.000560721 0.001564869 0.003184132 3 8 0.000033285 -0.000374847 -0.000681920 4 6 0.000075283 -0.000194272 -0.000374693 5 6 -0.000000898 0.000001297 0.000008410 6 6 -0.000000500 0.000000885 -0.000004546 7 6 -0.000004838 0.000002373 0.000024650 8 6 0.000136847 -0.000414102 -0.000987485 9 1 0.000023074 -0.000020407 -0.000037036 10 1 -0.000036521 -0.000163838 0.000017999 11 1 0.000003391 0.000134934 -0.000054080 12 1 -0.000084480 -0.000085141 0.000070734 13 1 0.000092957 0.000121530 0.000028979 14 1 0.000006345 0.000003083 -0.000006488 15 1 -0.000001940 -0.000005917 -0.000017433 16 1 0.000002067 -0.000007085 -0.000002351 17 1 -0.000000733 0.000000065 0.000005826 18 1 -0.000001359 -0.000002010 0.000000739 19 1 -0.000000983 0.000001559 -0.000008943 20 1 0.000000036 0.000004052 0.000002479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184132 RMS 0.000528282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731552 RMS 0.000203179 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00091 0.00229 0.00245 0.00274 0.00406 Eigenvalues --- 0.03402 0.03559 0.04018 0.04158 0.04621 Eigenvalues --- 0.05183 0.05422 0.05470 0.05896 0.06360 Eigenvalues --- 0.06598 0.07970 0.08294 0.10723 0.11156 Eigenvalues --- 0.12830 0.13775 0.13932 0.14528 0.15038 Eigenvalues --- 0.15347 0.15993 0.16595 0.17783 0.20015 Eigenvalues --- 0.20830 0.21775 0.24343 0.28950 0.29504 Eigenvalues --- 0.30088 0.31546 0.33193 0.34092 0.34442 Eigenvalues --- 0.34620 0.34727 0.34800 0.34830 0.34872 Eigenvalues --- 0.34994 0.35035 0.35063 0.35560 0.36714 Eigenvalues --- 0.38012 0.52925 0.899981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.42405232D-05 EMin= 9.06917913D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01482055 RMS(Int)= 0.00010088 Iteration 2 RMS(Cart)= 0.00013062 RMS(Int)= 0.00002226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002226 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28111 -0.00011 0.00000 -0.00009 -0.00009 2.28102 R2 2.57254 -0.00002 0.00000 -0.00009 -0.00009 2.57245 R3 2.86796 0.00004 0.00000 -0.00007 -0.00007 2.86789 R4 2.71601 0.00001 0.00000 -0.00010 -0.00010 2.71591 R5 2.87745 -0.00000 0.00000 0.00001 0.00001 2.87746 R6 2.07486 -0.00002 0.00000 0.00008 0.00008 2.07495 R7 2.07513 -0.00001 0.00000 -0.00015 -0.00015 2.07498 R8 2.89527 -0.00000 0.00000 0.00000 0.00000 2.89527 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07220 -0.00001 0.00000 -0.00003 -0.00003 2.07217 R11 2.07218 -0.00000 0.00000 -0.00001 -0.00001 2.07217 R12 2.89931 -0.00000 0.00000 -0.00001 -0.00001 2.89930 R13 2.07742 -0.00001 0.00000 -0.00003 -0.00003 2.07739 R14 2.07739 -0.00001 0.00000 -0.00001 -0.00001 2.07738 R15 2.07375 0.00000 0.00000 0.00004 0.00004 2.07380 R16 2.07389 -0.00002 0.00000 -0.00010 -0.00010 2.07379 R17 2.05993 -0.00002 0.00000 -0.00003 -0.00003 2.05990 R18 2.07081 -0.00013 0.00000 -0.00025 -0.00025 2.07056 R19 2.07050 0.00007 0.00000 0.00006 0.00006 2.07056 A1 2.07199 -0.00021 0.00000 -0.00061 -0.00074 2.07125 A2 2.15214 0.00010 0.00000 0.00062 0.00050 2.15264 A3 2.05869 0.00015 0.00000 0.00073 0.00061 2.05930 A4 2.12768 0.00014 0.00000 0.00066 0.00066 2.12834 A5 1.87595 -0.00001 0.00000 -0.00006 -0.00006 1.87589 A6 1.92399 -0.00014 0.00000 -0.00179 -0.00179 1.92220 A7 1.92004 0.00016 0.00000 0.00199 0.00199 1.92203 A8 1.92903 0.00006 0.00000 0.00013 0.00013 1.92916 A9 1.92939 -0.00007 0.00000 -0.00023 -0.00023 1.92916 A10 1.88582 -0.00000 0.00000 -0.00004 -0.00003 1.88578 A11 1.94168 0.00000 0.00000 0.00001 0.00001 1.94169 A12 1.93997 -0.00000 0.00000 -0.00003 -0.00003 1.93995 A13 1.93990 0.00000 0.00000 0.00004 0.00004 1.93994 A14 1.88085 0.00000 0.00000 -0.00000 -0.00000 1.88085 A15 1.88087 -0.00000 0.00000 -0.00001 -0.00001 1.88085 A16 1.87775 -0.00000 0.00000 -0.00001 -0.00001 1.87775 A17 1.96710 0.00000 0.00000 0.00003 0.00003 1.96712 A18 1.90919 -0.00000 0.00000 -0.00003 -0.00003 1.90916 A19 1.90912 0.00000 0.00000 0.00001 0.00001 1.90913 A20 1.91122 -0.00000 0.00000 -0.00007 -0.00007 1.91115 A21 1.91109 -0.00000 0.00000 0.00007 0.00007 1.91116 A22 1.85260 0.00000 0.00000 -0.00001 -0.00001 1.85260 A23 1.96440 -0.00000 0.00000 -0.00004 -0.00004 1.96435 A24 1.89551 0.00000 0.00000 -0.00001 -0.00001 1.89550 A25 1.89541 0.00000 0.00000 0.00003 0.00003 1.89544 A26 1.92249 -0.00000 0.00000 -0.00007 -0.00007 1.92242 A27 1.92230 0.00000 0.00000 0.00009 0.00009 1.92239 A28 1.86051 -0.00000 0.00000 0.00001 0.00001 1.86051 A29 1.88602 -0.00001 0.00000 -0.00006 -0.00006 1.88596 A30 1.94253 -0.00018 0.00000 0.00200 0.00200 1.94453 A31 1.94639 0.00022 0.00000 -0.00170 -0.00170 1.94470 A32 1.90689 0.00004 0.00000 -0.00022 -0.00022 1.90668 A33 1.90685 -0.00005 0.00000 -0.00001 -0.00002 1.90684 A34 1.87481 -0.00001 0.00000 -0.00002 -0.00002 1.87480 D1 3.14159 -0.00073 0.00000 0.00000 0.00000 -3.14159 D2 -0.02821 0.00053 0.00000 0.02815 0.02814 -0.00008 D3 -0.01607 0.00065 0.00000 0.01600 0.01600 -0.00006 D4 2.07771 0.00059 0.00000 0.01690 0.01690 2.09461 D5 -2.11212 0.00060 0.00000 0.01708 0.01709 -2.09503 D6 -3.12805 -0.00066 0.00000 -0.01352 -0.01352 -3.14157 D7 -1.03428 -0.00073 0.00000 -0.01262 -0.01263 -1.04691 D8 1.05908 -0.00072 0.00000 -0.01244 -0.01244 1.04664 D9 3.13672 0.00003 0.00000 0.00416 0.00416 3.14087 D10 1.03316 0.00005 0.00000 0.00508 0.00508 1.03825 D11 -1.04478 0.00003 0.00000 0.00500 0.00500 -1.03978 D12 3.13876 0.00010 0.00000 0.00274 0.00274 3.14150 D13 1.00539 0.00010 0.00000 0.00286 0.00286 1.00825 D14 -1.01136 0.00010 0.00000 0.00284 0.00284 -1.00852 D15 -1.04406 -0.00004 0.00000 0.00060 0.00060 -1.04346 D16 3.10575 -0.00004 0.00000 0.00072 0.00072 3.10647 D17 1.08900 -0.00004 0.00000 0.00070 0.00070 1.08970 D18 1.04300 -0.00005 0.00000 0.00049 0.00049 1.04348 D19 -1.09038 -0.00004 0.00000 0.00061 0.00061 -1.08976 D20 -3.10713 -0.00005 0.00000 0.00060 0.00060 -3.10653 D21 3.14135 0.00000 0.00000 0.00020 0.00020 3.14154 D22 -1.01131 -0.00000 0.00000 0.00010 0.00010 -1.01121 D23 1.01103 -0.00000 0.00000 0.00008 0.00008 1.01112 D24 -1.04573 0.00000 0.00000 0.00018 0.00018 -1.04555 D25 1.08480 -0.00000 0.00000 0.00009 0.00009 1.08488 D26 3.10714 -0.00000 0.00000 0.00007 0.00007 3.10721 D27 1.04526 0.00000 0.00000 0.00018 0.00018 1.04545 D28 -3.10739 -0.00000 0.00000 0.00009 0.00009 -3.10730 D29 -1.08505 -0.00000 0.00000 0.00007 0.00007 -1.08498 D30 3.14135 -0.00000 0.00000 0.00002 0.00002 3.14137 D31 -1.02377 -0.00000 0.00000 -0.00008 -0.00008 -1.02385 D32 1.02355 -0.00000 0.00000 -0.00006 -0.00006 1.02349 D33 1.01197 -0.00000 0.00000 0.00009 0.00009 1.01205 D34 3.13004 0.00000 0.00000 -0.00001 -0.00001 3.13003 D35 -1.10583 0.00000 0.00000 0.00001 0.00001 -1.10582 D36 -1.01263 -0.00000 0.00000 0.00009 0.00009 -1.01254 D37 1.10544 0.00000 0.00000 -0.00000 -0.00000 1.10544 D38 -3.13043 0.00000 0.00000 0.00002 0.00002 -3.13041 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.055391 0.001800 NO RMS Displacement 0.014826 0.001200 NO Predicted change in Energy=-3.720618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.768026 -1.754013 2.196296 2 6 0 -0.020454 -0.866558 1.863780 3 8 0 1.309528 -1.002383 2.120282 4 6 0 2.261718 0.010250 1.754981 5 6 0 6.134768 0.039973 2.294283 6 6 0 4.749434 0.525401 1.855449 7 6 0 3.636845 -0.475873 2.192340 8 6 0 -0.486373 0.400675 1.170800 9 1 0 -1.567660 0.340006 1.046891 10 1 0 -0.239660 1.291864 1.758554 11 1 0 -0.015941 0.515427 0.187914 12 1 0 2.013284 0.958641 2.249424 13 1 0 2.239082 0.176236 0.669804 14 1 0 3.837297 -1.440437 1.708876 15 1 0 3.613672 -0.665641 3.272961 16 1 0 4.532147 1.490475 2.334924 17 1 0 4.755762 0.716446 0.772892 18 1 0 6.910124 0.771877 2.042540 19 1 0 6.170881 -0.126492 3.377516 20 1 0 6.395955 -0.905874 1.804827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207066 0.000000 3 O 2.210646 1.361284 0.000000 4 C 3.533657 2.447230 1.437197 0.000000 5 C 7.132780 6.236496 4.939607 3.910530 0.000000 6 C 5.979487 4.968848 3.773223 2.542480 1.532111 7 C 4.586561 3.692752 2.387217 1.522686 2.552667 8 C 2.402841 1.517623 2.468876 2.836495 6.725461 9 H 2.519020 2.125312 3.351475 3.908230 7.808546 10 H 3.122203 2.172074 2.791845 2.810594 6.518249 11 H 3.122432 2.172194 2.791891 2.810450 6.518747 12 H 3.885485 2.759739 2.087478 1.098015 4.222865 13 H 3.885710 2.760163 2.087367 1.098032 4.223016 14 H 4.641649 3.903277 2.598223 2.142211 2.795118 15 H 4.641447 3.902951 2.598296 2.142165 2.794929 16 H 6.215927 5.148180 4.079912 2.771687 2.161943 17 H 6.216227 5.148609 4.079995 2.771907 2.161920 18 H 8.084413 7.123856 5.875433 4.719157 1.095552 19 H 7.224440 6.416520 5.097114 4.234723 1.096545 20 H 7.224625 6.416800 5.097113 4.234818 1.096546 6 7 8 9 10 6 C 0.000000 7 C 1.534243 0.000000 8 C 5.281854 4.337373 0.000000 9 H 6.371328 5.391158 1.090053 0.000000 10 H 5.048556 4.282565 1.095691 1.782156 0.000000 11 H 5.048720 4.282901 1.095691 1.782258 1.766299 12 H 2.798112 2.167266 2.779036 3.827787 2.329753 13 H 2.798131 2.167280 2.780194 3.828877 2.928168 14 H 2.172095 1.097407 4.730047 5.729028 4.908107 15 H 2.172067 1.097401 4.729321 5.728255 4.579674 16 H 1.099308 2.165276 5.265776 6.339578 4.810592 17 H 1.099303 2.165279 5.266690 6.340540 5.124147 18 H 2.182735 3.506234 7.456935 8.546967 7.174291 19 H 2.182238 2.819228 7.033245 8.095335 6.762234 20 H 2.182233 2.819176 7.033882 8.096039 6.990249 11 12 13 14 15 11 H 0.000000 12 H 2.926433 0.000000 13 H 2.330750 1.777172 0.000000 14 H 4.581066 3.061828 2.499519 0.000000 15 H 4.907802 2.499432 3.061810 1.759738 0.000000 16 H 5.123034 2.575816 3.123779 3.076523 2.524350 17 H 4.811628 3.124099 2.576069 2.524240 3.076504 18 H 7.174662 4.904765 4.904877 3.801043 3.800920 19 H 6.990163 4.442490 4.783554 3.155381 2.615518 20 H 6.763646 4.783502 4.442840 2.615663 3.155032 16 17 18 19 20 16 H 0.000000 17 H 1.757574 0.000000 18 H 2.501328 2.501269 0.000000 19 H 2.527257 3.081748 1.770793 0.000000 20 H 3.081764 2.527260 1.770799 1.769589 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6437636 0.7083797 0.6531299 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9814141400 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001585 -0.008666 0.005869 Rot= 0.999998 0.002115 -0.000194 0.000379 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322863624 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017261 0.000022646 -0.000016588 2 6 -0.000014697 -0.000062058 0.000029019 3 8 0.000005996 0.000015863 0.000003044 4 6 -0.000002045 0.000000752 -0.000026770 5 6 -0.000003293 0.000002442 -0.000000121 6 6 0.000007372 -0.000002750 0.000000013 7 6 0.000001922 0.000010045 -0.000000149 8 6 0.000005501 0.000018999 0.000003640 9 1 0.000005028 -0.000010075 -0.000003687 10 1 0.000015584 0.000004910 0.000003208 11 1 0.000013075 -0.000008357 0.000001347 12 1 -0.000010780 0.000003162 0.000005694 13 1 -0.000004480 0.000005860 -0.000001374 14 1 0.000000060 0.000000220 -0.000000424 15 1 -0.000001112 -0.000001260 0.000003607 16 1 0.000000185 -0.000000250 -0.000000060 17 1 -0.000000035 -0.000000260 -0.000000371 18 1 -0.000000430 0.000000104 -0.000000394 19 1 -0.000000631 0.000000611 0.000000438 20 1 0.000000039 -0.000000603 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062058 RMS 0.000011899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109148 RMS 0.000019365 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-05 DEPred=-3.72D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 1.1852D+00 1.4176D-01 Trust test= 9.99D-01 RLast= 4.73D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00229 0.00245 0.00274 0.00406 Eigenvalues --- 0.03392 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05183 0.05422 0.05470 0.05895 0.06368 Eigenvalues --- 0.06596 0.07970 0.08294 0.10724 0.11156 Eigenvalues --- 0.12830 0.13774 0.13930 0.14528 0.15040 Eigenvalues --- 0.15348 0.15989 0.16595 0.17783 0.20011 Eigenvalues --- 0.20829 0.21757 0.24337 0.28948 0.29504 Eigenvalues --- 0.30092 0.31543 0.33193 0.34089 0.34441 Eigenvalues --- 0.34619 0.34727 0.34800 0.34830 0.34872 Eigenvalues --- 0.34993 0.35036 0.35062 0.35560 0.36730 Eigenvalues --- 0.38032 0.53061 0.899961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.62499145D-08 EMin= 9.06499282D-04 Quartic linear search produced a step of 0.00157. Iteration 1 RMS(Cart)= 0.00088067 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28102 -0.00001 -0.00000 -0.00003 -0.00003 2.28100 R2 2.57245 -0.00001 -0.00000 0.00003 0.00003 2.57248 R3 2.86789 -0.00001 -0.00000 0.00002 0.00002 2.86791 R4 2.71591 0.00001 -0.00000 0.00005 0.00005 2.71596 R5 2.87746 0.00000 0.00000 -0.00001 -0.00001 2.87746 R6 2.07495 0.00001 0.00000 0.00002 0.00002 2.07497 R7 2.07498 0.00000 -0.00000 -0.00001 -0.00001 2.07497 R8 2.89527 -0.00000 0.00000 -0.00002 -0.00002 2.89525 R9 2.07029 -0.00000 -0.00000 0.00000 0.00000 2.07029 R10 2.07217 0.00000 -0.00000 0.00000 0.00000 2.07217 R11 2.07217 0.00000 -0.00000 0.00000 0.00000 2.07217 R12 2.89930 0.00000 -0.00000 0.00001 0.00001 2.89931 R13 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 R14 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 R15 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R16 2.07379 0.00000 -0.00000 0.00001 0.00001 2.07379 R17 2.05990 -0.00000 -0.00000 -0.00001 -0.00001 2.05989 R18 2.07056 0.00001 -0.00000 0.00001 0.00001 2.07056 R19 2.07056 0.00000 0.00000 0.00001 0.00001 2.07057 A1 2.07125 0.00009 -0.00000 0.00019 0.00019 2.07144 A2 2.15264 0.00002 0.00000 0.00004 0.00004 2.15268 A3 2.05930 -0.00011 0.00000 -0.00023 -0.00023 2.05906 A4 2.12834 -0.00011 0.00000 -0.00022 -0.00022 2.12812 A5 1.87589 0.00002 -0.00000 0.00005 0.00005 1.87594 A6 1.92220 -0.00001 -0.00000 -0.00013 -0.00013 1.92207 A7 1.92203 -0.00000 0.00000 0.00005 0.00006 1.92208 A8 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A9 1.92916 0.00000 -0.00000 0.00003 0.00002 1.92919 A10 1.88578 -0.00000 -0.00000 -0.00001 -0.00001 1.88577 A11 1.94169 -0.00000 0.00000 -0.00000 -0.00000 1.94168 A12 1.93995 -0.00000 -0.00000 -0.00000 -0.00000 1.93995 A13 1.93994 -0.00000 0.00000 0.00000 0.00000 1.93994 A14 1.88085 0.00000 -0.00000 0.00000 0.00000 1.88085 A15 1.88085 0.00000 -0.00000 -0.00000 -0.00000 1.88085 A16 1.87775 0.00000 -0.00000 0.00000 0.00000 1.87775 A17 1.96712 0.00000 0.00000 0.00000 0.00000 1.96712 A18 1.90916 -0.00000 -0.00000 0.00000 0.00000 1.90916 A19 1.90913 -0.00000 0.00000 0.00000 0.00000 1.90914 A20 1.91115 -0.00000 -0.00000 -0.00000 -0.00000 1.91115 A21 1.91116 -0.00000 0.00000 -0.00000 -0.00000 1.91115 A22 1.85260 0.00000 -0.00000 0.00000 0.00000 1.85260 A23 1.96435 0.00000 -0.00000 0.00001 0.00001 1.96437 A24 1.89550 -0.00000 -0.00000 -0.00001 -0.00001 1.89549 A25 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89545 A26 1.92242 -0.00000 -0.00000 -0.00002 -0.00002 1.92240 A27 1.92239 0.00000 0.00000 0.00001 0.00001 1.92240 A28 1.86051 0.00000 0.00000 -0.00000 -0.00000 1.86051 A29 1.88596 -0.00000 -0.00000 0.00003 0.00003 1.88598 A30 1.94453 -0.00000 0.00000 0.00005 0.00006 1.94459 A31 1.94470 -0.00002 -0.00000 -0.00019 -0.00019 1.94450 A32 1.90668 0.00001 -0.00000 0.00015 0.00015 1.90683 A33 1.90684 0.00001 -0.00000 -0.00002 -0.00002 1.90682 A34 1.87480 0.00000 -0.00000 -0.00002 -0.00002 1.87478 D1 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D2 -0.00008 0.00000 0.00004 0.00010 0.00015 0.00007 D3 -0.00006 -0.00000 0.00003 0.00068 0.00071 0.00065 D4 2.09461 0.00001 0.00003 0.00092 0.00095 2.09556 D5 -2.09503 -0.00000 0.00003 0.00081 0.00083 -2.09420 D6 -3.14157 -0.00001 -0.00002 0.00058 0.00055 -3.14102 D7 -1.04691 0.00001 -0.00002 0.00081 0.00079 -1.04611 D8 1.04664 -0.00001 -0.00002 0.00070 0.00068 1.04732 D9 3.14087 0.00000 0.00001 0.00113 0.00114 -3.14117 D10 1.03825 -0.00000 0.00001 0.00117 0.00118 1.03943 D11 -1.03978 0.00001 0.00001 0.00123 0.00123 -1.03855 D12 3.14150 0.00000 0.00000 0.00012 0.00012 -3.14157 D13 1.00825 0.00000 0.00000 0.00014 0.00014 1.00839 D14 -1.00852 0.00000 0.00000 0.00014 0.00015 -1.00837 D15 -1.04346 -0.00000 0.00000 -0.00000 -0.00000 -1.04347 D16 3.10647 -0.00000 0.00000 0.00002 0.00002 3.10649 D17 1.08970 -0.00000 0.00000 0.00002 0.00002 1.08973 D18 1.04348 -0.00000 0.00000 0.00001 0.00001 1.04349 D19 -1.08976 -0.00000 0.00000 0.00003 0.00003 -1.08973 D20 -3.10653 -0.00000 0.00000 0.00003 0.00003 -3.10650 D21 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14155 D22 -1.01121 -0.00000 0.00000 0.00000 0.00000 -1.01121 D23 1.01112 -0.00000 0.00000 0.00000 0.00000 1.01112 D24 -1.04555 0.00000 0.00000 0.00000 0.00000 -1.04555 D25 1.08488 0.00000 0.00000 0.00000 0.00000 1.08489 D26 3.10721 -0.00000 0.00000 0.00000 0.00000 3.10721 D27 1.04545 0.00000 0.00000 0.00001 0.00001 1.04546 D28 -3.10730 0.00000 0.00000 0.00000 0.00000 -3.10730 D29 -1.08498 0.00000 0.00000 0.00001 0.00001 -1.08497 D30 3.14137 0.00000 0.00000 0.00005 0.00005 3.14142 D31 -1.02385 -0.00000 -0.00000 0.00004 0.00004 -1.02381 D32 1.02349 -0.00000 -0.00000 0.00003 0.00003 1.02352 D33 1.01205 0.00000 0.00000 0.00005 0.00005 1.01211 D34 3.13003 -0.00000 -0.00000 0.00004 0.00004 3.13007 D35 -1.10582 -0.00000 0.00000 0.00003 0.00003 -1.10579 D36 -1.01254 0.00000 0.00000 0.00005 0.00005 -1.01248 D37 1.10544 0.00000 -0.00000 0.00004 0.00004 1.10548 D38 -3.13041 -0.00000 0.00000 0.00003 0.00003 -3.13038 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002717 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-4.321869D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.768453 -1.753771 2.196465 2 6 0 -0.020561 -0.866567 1.864050 3 8 0 1.309305 -1.002257 2.121295 4 6 0 2.261442 0.010443 1.755931 5 6 0 6.134697 0.039929 2.293756 6 6 0 4.749203 0.525568 1.855696 7 6 0 3.636733 -0.475847 2.192580 8 6 0 -0.485797 0.400405 1.170112 9 1 0 -1.567089 0.340179 1.046082 10 1 0 -0.238560 1.291947 1.757117 11 1 0 -0.015160 0.514002 0.187181 12 1 0 2.013176 0.958635 2.250860 13 1 0 2.238375 0.176876 0.670837 14 1 0 3.837018 -1.440199 1.708621 15 1 0 3.613959 -0.666087 3.273129 16 1 0 4.532117 1.490427 2.335694 17 1 0 4.755098 0.717102 0.773223 18 1 0 6.909960 0.771940 2.042038 19 1 0 6.171237 -0.127028 3.376900 20 1 0 6.395684 -0.905698 1.803766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207051 0.000000 3 O 2.210770 1.361298 0.000000 4 C 3.533665 2.447116 1.437226 0.000000 5 C 7.133044 6.236473 4.939667 3.910528 0.000000 6 C 5.979635 4.968779 3.773286 2.542491 1.532102 7 C 4.586804 3.692749 2.387281 1.522684 2.552663 8 C 2.402867 1.517634 2.468725 2.835943 6.724839 9 H 2.519092 2.125336 3.351397 3.907718 7.807967 10 H 3.122533 2.172128 2.791394 2.809317 6.517203 11 H 3.122094 2.172071 2.791782 2.810243 6.517910 12 H 3.885559 2.759905 2.087419 1.098025 4.222889 13 H 3.885351 2.759588 2.087428 1.098026 4.223026 14 H 4.641840 3.903092 2.598351 2.142205 2.795084 15 H 4.641960 3.903259 2.598299 2.142168 2.794951 16 H 6.216128 5.148277 4.079946 2.771722 2.161935 17 H 6.216144 5.148285 4.080072 2.771895 2.161915 18 H 8.084621 7.123799 5.875491 4.719158 1.095552 19 H 7.224889 6.416697 5.097151 4.234730 1.096545 20 H 7.224839 6.416648 5.097196 4.234804 1.096547 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 C 5.281184 4.336878 0.000000 9 H 6.370666 5.390744 1.090048 0.000000 10 H 5.047260 4.281661 1.095695 1.782252 0.000000 11 H 5.048092 4.282260 1.095699 1.782248 1.766297 12 H 2.798132 2.167272 2.779299 3.827829 2.329205 13 H 2.798166 2.167292 2.778552 3.827405 2.925508 14 H 2.172085 1.097408 4.729116 5.728270 4.906863 15 H 2.172081 1.097405 4.729491 5.728487 4.579748 16 H 1.099307 2.165277 5.265566 6.339281 4.809731 17 H 1.099303 2.165280 5.265434 6.339288 5.122022 18 H 2.182726 3.506230 7.456239 8.546268 7.173069 19 H 2.182229 2.819220 7.033079 8.095226 6.761855 20 H 2.182229 2.819177 7.032937 8.095187 6.988921 11 12 13 14 15 11 H 0.000000 12 H 2.927562 0.000000 13 H 2.329377 1.777171 0.000000 14 H 4.579624 3.061834 2.499517 0.000000 15 H 4.907768 2.499452 3.061820 1.759741 0.000000 16 H 5.123207 2.575862 3.123847 3.076516 2.524351 17 H 4.810411 3.124081 2.576087 2.524240 3.076514 18 H 7.173863 4.904788 4.904895 3.801013 3.800938 19 H 6.989760 4.442533 4.783570 3.155337 2.615535 20 H 6.762235 4.783514 4.442827 2.615629 3.155065 16 17 18 19 20 16 H 0.000000 17 H 1.757574 0.000000 18 H 2.501318 2.501265 0.000000 19 H 2.527248 3.081743 1.770795 0.000000 20 H 3.081760 2.527256 1.770798 1.769592 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6440571 0.7084061 0.6531551 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9858527169 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000115 -0.000452 0.000165 Rot= 1.000000 0.000090 0.000005 0.000013 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322863673 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004522 0.000006620 -0.000002285 2 6 -0.000002418 -0.000017092 0.000005448 3 8 0.000002822 0.000005459 -0.000001771 4 6 0.000000718 -0.000001857 -0.000006093 5 6 0.000000274 0.000000382 0.000000637 6 6 0.000000738 -0.000000905 -0.000000179 7 6 -0.000000219 0.000002479 0.000000277 8 6 -0.000000986 0.000008280 0.000000545 9 1 0.000001503 -0.000003401 -0.000001055 10 1 0.000002600 0.000000423 -0.000001025 11 1 0.000002565 -0.000003081 0.000001153 12 1 -0.000002688 0.000001745 0.000001054 13 1 0.000000431 0.000000730 0.000001518 14 1 0.000000123 -0.000000264 0.000000587 15 1 -0.000000104 0.000000018 0.000001041 16 1 -0.000000065 0.000000171 -0.000000264 17 1 0.000000038 -0.000000305 -0.000000268 18 1 -0.000000389 0.000000144 -0.000000105 19 1 -0.000000220 0.000000518 0.000000294 20 1 -0.000000201 -0.000000064 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017092 RMS 0.000003201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018417 RMS 0.000003264 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.92D-08 DEPred=-4.32D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.84D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00094 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03379 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05182 0.05421 0.05470 0.05828 0.06351 Eigenvalues --- 0.06591 0.07970 0.08294 0.10727 0.11150 Eigenvalues --- 0.12828 0.13782 0.13916 0.14518 0.15009 Eigenvalues --- 0.15345 0.15940 0.16595 0.17767 0.20026 Eigenvalues --- 0.20825 0.21786 0.24340 0.28843 0.29345 Eigenvalues --- 0.29554 0.31542 0.33179 0.34069 0.34405 Eigenvalues --- 0.34547 0.34696 0.34794 0.34824 0.34866 Eigenvalues --- 0.34990 0.35019 0.35058 0.35541 0.35623 Eigenvalues --- 0.37101 0.49017 0.899881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.56646041D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86791 0.13209 Iteration 1 RMS(Cart)= 0.00009650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28100 -0.00000 0.00000 -0.00001 -0.00001 2.28099 R2 2.57248 -0.00000 -0.00000 0.00001 0.00001 2.57249 R3 2.86791 0.00000 -0.00000 0.00002 0.00001 2.86793 R4 2.71596 0.00000 -0.00001 0.00001 0.00001 2.71597 R5 2.87746 -0.00000 0.00000 -0.00000 -0.00000 2.87745 R6 2.07497 0.00000 -0.00000 0.00001 0.00001 2.07497 R7 2.07497 -0.00000 0.00000 -0.00001 -0.00000 2.07496 R8 2.89525 -0.00000 0.00000 -0.00000 -0.00000 2.89525 R9 2.07029 -0.00000 -0.00000 -0.00000 -0.00000 2.07029 R10 2.07217 -0.00000 -0.00000 -0.00000 -0.00000 2.07217 R11 2.07217 0.00000 -0.00000 0.00000 0.00000 2.07217 R12 2.89931 0.00000 -0.00000 0.00000 0.00000 2.89931 R13 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R14 2.07738 0.00000 -0.00000 0.00000 0.00000 2.07738 R15 2.07380 0.00000 -0.00000 0.00000 0.00000 2.07380 R16 2.07379 0.00000 -0.00000 0.00000 0.00000 2.07380 R17 2.05989 -0.00000 0.00000 -0.00001 -0.00000 2.05989 R18 2.07056 0.00000 -0.00000 0.00000 0.00000 2.07056 R19 2.07057 -0.00000 -0.00000 -0.00000 -0.00000 2.07057 A1 2.07144 0.00002 -0.00002 0.00008 0.00005 2.07149 A2 2.15268 0.00000 -0.00001 -0.00000 -0.00001 2.15268 A3 2.05906 -0.00002 0.00003 -0.00008 -0.00005 2.05901 A4 2.12812 -0.00001 0.00003 -0.00005 -0.00002 2.12809 A5 1.87594 0.00000 -0.00001 0.00002 0.00001 1.87595 A6 1.92207 -0.00000 0.00002 -0.00004 -0.00002 1.92205 A7 1.92208 0.00000 -0.00001 0.00001 0.00001 1.92209 A8 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A9 1.92919 -0.00000 -0.00000 0.00001 0.00000 1.92919 A10 1.88577 -0.00000 0.00000 -0.00000 -0.00000 1.88577 A11 1.94168 -0.00000 0.00000 -0.00000 -0.00000 1.94168 A12 1.93995 0.00000 0.00000 0.00000 0.00000 1.93995 A13 1.93994 -0.00000 -0.00000 -0.00000 -0.00000 1.93994 A14 1.88085 0.00000 -0.00000 0.00000 0.00000 1.88085 A15 1.88085 0.00000 0.00000 0.00000 0.00000 1.88085 A16 1.87775 0.00000 -0.00000 0.00000 0.00000 1.87775 A17 1.96712 0.00000 -0.00000 0.00000 0.00000 1.96713 A18 1.90916 -0.00000 -0.00000 -0.00000 -0.00000 1.90916 A19 1.90914 -0.00000 -0.00000 0.00000 -0.00000 1.90914 A20 1.91115 -0.00000 0.00000 -0.00000 -0.00000 1.91115 A21 1.91115 -0.00000 0.00000 -0.00000 -0.00000 1.91115 A22 1.85260 0.00000 -0.00000 -0.00000 -0.00000 1.85260 A23 1.96437 -0.00000 -0.00000 -0.00000 -0.00000 1.96436 A24 1.89549 0.00000 0.00000 -0.00000 -0.00000 1.89549 A25 1.89545 0.00000 -0.00000 0.00001 0.00001 1.89545 A26 1.92240 -0.00000 0.00000 -0.00001 -0.00000 1.92239 A27 1.92240 0.00000 -0.00000 0.00001 0.00000 1.92240 A28 1.86051 -0.00000 0.00000 -0.00000 -0.00000 1.86051 A29 1.88598 -0.00000 -0.00000 -0.00001 -0.00001 1.88597 A30 1.94459 0.00000 -0.00001 0.00001 0.00000 1.94459 A31 1.94450 -0.00001 0.00003 -0.00006 -0.00004 1.94447 A32 1.90683 0.00000 -0.00002 0.00005 0.00003 1.90686 A33 1.90682 0.00000 0.00000 0.00001 0.00001 1.90683 A34 1.87478 0.00000 0.00000 -0.00000 -0.00000 1.87477 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 D2 0.00007 0.00000 -0.00002 0.00002 0.00000 0.00007 D3 0.00065 -0.00000 -0.00009 -0.00007 -0.00016 0.00048 D4 2.09556 0.00000 -0.00013 -0.00000 -0.00013 2.09543 D5 -2.09420 -0.00000 -0.00011 -0.00004 -0.00015 -2.09435 D6 -3.14102 -0.00000 -0.00007 -0.00009 -0.00017 -3.14119 D7 -1.04611 0.00000 -0.00010 -0.00002 -0.00013 -1.04624 D8 1.04732 -0.00000 -0.00009 -0.00006 -0.00015 1.04717 D9 -3.14117 -0.00000 -0.00015 0.00002 -0.00013 -3.14130 D10 1.03943 -0.00000 -0.00016 0.00003 -0.00013 1.03930 D11 -1.03855 0.00000 -0.00016 0.00005 -0.00012 -1.03866 D12 -3.14157 0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D13 1.00839 0.00000 -0.00002 0.00001 -0.00001 1.00838 D14 -1.00837 0.00000 -0.00002 0.00001 -0.00001 -1.00838 D15 -1.04347 -0.00000 0.00000 -0.00003 -0.00003 -1.04350 D16 3.10649 -0.00000 -0.00000 -0.00002 -0.00003 3.10647 D17 1.08973 -0.00000 -0.00000 -0.00002 -0.00003 1.08970 D18 1.04349 -0.00000 -0.00000 -0.00004 -0.00004 1.04346 D19 -1.08973 -0.00000 -0.00000 -0.00003 -0.00003 -1.08976 D20 -3.10650 -0.00000 -0.00000 -0.00002 -0.00003 -3.10653 D21 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D22 -1.01121 -0.00000 -0.00000 0.00000 0.00000 -1.01121 D23 1.01112 -0.00000 -0.00000 0.00000 0.00000 1.01112 D24 -1.04555 0.00000 -0.00000 0.00000 0.00000 -1.04555 D25 1.08489 0.00000 -0.00000 0.00000 0.00000 1.08489 D26 3.10721 -0.00000 -0.00000 0.00000 0.00000 3.10721 D27 1.04546 0.00000 -0.00000 0.00000 0.00000 1.04546 D28 -3.10730 0.00000 -0.00000 0.00000 0.00000 -3.10729 D29 -1.08497 0.00000 -0.00000 0.00000 0.00000 -1.08497 D30 3.14142 0.00000 -0.00001 0.00004 0.00003 3.14145 D31 -1.02381 0.00000 -0.00000 0.00003 0.00002 -1.02379 D32 1.02352 -0.00000 -0.00000 0.00002 0.00002 1.02354 D33 1.01211 0.00000 -0.00001 0.00003 0.00003 1.01213 D34 3.13007 -0.00000 -0.00000 0.00003 0.00002 3.13009 D35 -1.10579 -0.00000 -0.00000 0.00002 0.00002 -1.10577 D36 -1.01248 0.00000 -0.00001 0.00004 0.00003 -1.01245 D37 1.10548 0.00000 -0.00001 0.00003 0.00002 1.10550 D38 -3.13038 0.00000 -0.00000 0.00003 0.00002 -3.13036 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.660239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2071 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3613 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4372 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5227 -DE/DX = 0.0 ! ! R6 R(4,12) 1.098 -DE/DX = 0.0 ! ! R7 R(4,13) 1.098 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0965 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.09 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0957 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.6848 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.3396 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.9756 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.932 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.4832 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.1266 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.1273 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5328 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5342 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0469 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2503 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1507 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1505 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7647 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7648 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.587 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7079 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3868 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3854 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.5007 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5011 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1462 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5499 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6037 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6011 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1453 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1452 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5994 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.0588 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.4166 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.4118 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.2534 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.2527 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4168 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) 0.004 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 0.037 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 120.0665 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -119.9887 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) -179.9672 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -59.9377 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 60.007 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) -179.9758 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.5548 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.5044 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9984 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.7766 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.7755 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7862 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9889 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4368 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7877 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4372 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9893 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9974 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9378 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.933 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9054 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1594 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0302 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9002 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.035 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1642 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9899 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.66 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6432 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9894 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3395 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3573 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0109 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3392 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466601 RMS(Int)= 0.00408308 Iteration 2 RMS(Cart)= 0.00015085 RMS(Int)= 0.00408105 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00408105 Iteration 1 RMS(Cart)= 0.00563125 RMS(Int)= 0.00156667 Iteration 2 RMS(Cart)= 0.00216194 RMS(Int)= 0.00174207 Iteration 3 RMS(Cart)= 0.00082982 RMS(Int)= 0.00188837 Iteration 4 RMS(Cart)= 0.00031850 RMS(Int)= 0.00195326 Iteration 5 RMS(Cart)= 0.00012224 RMS(Int)= 0.00197929 Iteration 6 RMS(Cart)= 0.00004692 RMS(Int)= 0.00198944 Iteration 7 RMS(Cart)= 0.00001801 RMS(Int)= 0.00199336 Iteration 8 RMS(Cart)= 0.00000691 RMS(Int)= 0.00199487 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199544 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199567 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.775571 -1.727345 2.246953 2 6 0 -0.021125 -0.864579 1.868017 3 8 0 1.309765 -1.003861 2.117972 4 6 0 2.260025 0.015358 1.766065 5 6 0 6.135225 0.038156 2.290036 6 6 0 4.747860 0.530223 1.865258 7 6 0 3.637173 -0.477333 2.189497 8 6 0 -0.483060 0.390458 1.150534 9 1 0 -1.567086 0.340968 1.047223 10 1 0 -0.214251 1.293249 1.710308 11 1 0 -0.028797 0.473268 0.156840 12 1 0 2.013064 0.955018 2.277667 13 1 0 2.232883 0.199871 0.683985 14 1 0 3.836191 -1.433375 1.688792 15 1 0 3.618483 -0.685576 3.266813 16 1 0 4.532041 1.486821 2.362090 17 1 0 4.749643 0.739793 0.786106 18 1 0 6.909157 0.774731 2.047698 19 1 0 6.175867 -0.146828 3.370111 20 1 0 6.394897 -0.899019 1.783368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207123 0.000000 3 O 2.211038 1.361303 0.000000 4 C 3.533145 2.447106 1.437234 0.000000 5 C 7.132878 6.236479 4.939683 3.910529 0.000000 6 C 5.979180 4.968772 3.773298 2.542488 1.532105 7 C 4.586735 3.692757 2.387295 1.522687 2.552665 8 C 2.402662 1.517657 2.468660 2.836211 6.724899 9 H 2.518684 2.125333 3.351319 3.907625 7.807808 10 H 3.118823 2.172186 2.786670 2.785347 6.498245 11 H 3.125530 2.172100 2.796372 2.835135 6.537201 12 H 3.869431 2.759832 2.087425 1.098038 4.222913 13 H 3.899721 2.759626 2.087448 1.098034 4.223011 14 H 4.654708 3.903144 2.598365 2.142218 2.795077 15 H 4.629590 3.903257 2.598330 2.142186 2.794972 16 H 6.206035 5.148254 4.079970 2.771734 2.161948 17 H 6.224856 5.148278 4.080069 2.771881 2.161928 18 H 8.084252 7.123794 5.875502 4.719152 1.095555 19 H 7.216786 6.416709 5.097186 4.234747 1.096555 20 H 7.233024 6.416672 5.097207 4.234802 1.096558 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.281371 4.336914 0.000000 9 H 6.370521 5.390614 1.090062 0.000000 10 H 5.022824 4.265917 1.095736 1.782326 0.000000 11 H 5.073301 4.298217 1.095738 1.782307 1.766359 12 H 2.798149 2.167287 2.796389 3.835170 2.323194 13 H 2.798151 2.167304 2.762307 3.819897 2.870066 14 H 2.172096 1.097420 4.719323 5.723225 4.882727 15 H 2.172099 1.097417 4.739107 5.733280 4.585663 16 H 1.099318 2.165290 5.274573 6.343596 4.794745 17 H 1.099314 2.165293 5.256998 6.334691 5.079440 18 H 2.182722 3.506231 7.456369 8.546099 7.150220 19 H 2.182243 2.819228 7.039638 8.098585 6.757394 20 H 2.182240 2.819184 7.026344 8.091517 6.963635 11 12 13 14 15 11 H 0.000000 12 H 2.983150 0.000000 13 H 2.338337 1.777186 0.000000 14 H 4.573870 3.061860 2.499545 0.000000 15 H 4.931277 2.499466 3.061847 1.759758 0.000000 16 H 5.166397 2.575886 3.123845 3.076538 2.524366 17 H 4.827059 3.124091 2.576049 2.524262 3.076541 18 H 7.197321 4.904806 4.904867 3.801009 3.800957 19 H 7.014804 4.442570 4.783575 3.155332 2.615556 20 H 6.767023 4.783539 4.442810 2.615618 3.155098 16 17 18 19 20 16 H 0.000000 17 H 1.757591 0.000000 18 H 2.501319 2.501267 0.000000 19 H 2.527267 3.081767 1.770809 0.000000 20 H 3.081782 2.527270 1.770811 1.769610 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6437740 0.7083895 0.6531955 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9837241355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002296 -0.024259 0.005563 Rot= 0.999987 0.005037 -0.000283 0.000882 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322796179 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000305555 -0.000818288 -0.001592690 2 6 -0.000553641 0.001891926 0.003536329 3 8 0.000027371 -0.000233796 -0.000246228 4 6 0.000100311 -0.000355998 -0.000764051 5 6 0.000000255 0.000000852 0.000008750 6 6 -0.000001576 0.000001737 -0.000004477 7 6 -0.000002991 0.000006277 0.000023036 8 6 0.000138197 -0.000465381 -0.000964983 9 1 0.000018188 -0.000017538 -0.000039557 10 1 -0.000025372 -0.000163424 0.000036926 11 1 0.000016465 0.000124605 -0.000062080 12 1 -0.000102101 -0.000080227 0.000080638 13 1 0.000079816 0.000114345 0.000014391 14 1 0.000004053 0.000003233 -0.000007649 15 1 -0.000004126 -0.000004520 -0.000017032 16 1 0.000002695 -0.000007454 -0.000002412 17 1 -0.000000510 -0.000000437 0.000006005 18 1 -0.000001074 -0.000002043 0.000000900 19 1 -0.000001333 0.000001941 -0.000008447 20 1 -0.000000182 0.000004190 0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536329 RMS 0.000602626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325310 RMS 0.000249294 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03379 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05182 0.05422 0.05470 0.05829 0.06351 Eigenvalues --- 0.06591 0.07970 0.08294 0.10727 0.11150 Eigenvalues --- 0.12828 0.13780 0.13916 0.14518 0.15009 Eigenvalues --- 0.15345 0.15939 0.16595 0.17767 0.20032 Eigenvalues --- 0.20825 0.21801 0.24343 0.28843 0.29345 Eigenvalues --- 0.29553 0.31544 0.33179 0.34071 0.34406 Eigenvalues --- 0.34548 0.34696 0.34794 0.34824 0.34866 Eigenvalues --- 0.34991 0.35019 0.35059 0.35541 0.35626 Eigenvalues --- 0.37105 0.49017 0.899881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.37710150D-05 EMin= 9.39829466D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01455044 RMS(Int)= 0.00009852 Iteration 2 RMS(Cart)= 0.00012730 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002219 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28113 -0.00011 0.00000 -0.00016 -0.00016 2.28098 R2 2.57249 -0.00001 0.00000 0.00005 0.00005 2.57254 R3 2.86796 0.00001 0.00000 0.00000 0.00000 2.86796 R4 2.71598 -0.00001 0.00000 -0.00004 -0.00004 2.71594 R5 2.87746 -0.00001 0.00000 -0.00003 -0.00003 2.87743 R6 2.07499 -0.00001 0.00000 0.00012 0.00012 2.07512 R7 2.07498 0.00000 0.00000 -0.00014 -0.00014 2.07485 R8 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07219 -0.00001 0.00000 -0.00003 -0.00003 2.07216 R11 2.07219 -0.00000 0.00000 -0.00001 -0.00001 2.07218 R12 2.89931 -0.00000 0.00000 -0.00002 -0.00002 2.89930 R13 2.07741 -0.00001 0.00000 -0.00003 -0.00003 2.07738 R14 2.07740 -0.00001 0.00000 -0.00001 -0.00001 2.07740 R15 2.07382 0.00000 0.00000 0.00005 0.00005 2.07387 R16 2.07382 -0.00002 0.00000 -0.00009 -0.00009 2.07373 R17 2.05992 -0.00001 0.00000 -0.00003 -0.00003 2.05989 R18 2.07064 -0.00012 0.00000 -0.00024 -0.00024 2.07040 R19 2.07064 0.00007 0.00000 0.00006 0.00006 2.07070 A1 2.07175 -0.00007 0.00000 0.00000 -0.00012 2.07163 A2 2.15223 0.00010 0.00000 0.00048 0.00036 2.15259 A3 2.05894 0.00000 0.00000 0.00013 0.00001 2.05895 A4 2.12808 -0.00005 0.00000 -0.00012 -0.00012 2.12797 A5 1.87594 0.00001 0.00000 0.00007 0.00007 1.87601 A6 1.92206 -0.00015 0.00000 -0.00200 -0.00200 1.92006 A7 1.92209 0.00014 0.00000 0.00190 0.00190 1.92399 A8 1.92916 0.00006 0.00000 0.00016 0.00016 1.92932 A9 1.92919 -0.00006 0.00000 -0.00016 -0.00016 1.92903 A10 1.88577 0.00000 0.00000 0.00003 0.00003 1.88580 A11 1.94167 0.00000 0.00000 -0.00001 -0.00001 1.94166 A12 1.93995 -0.00000 0.00000 -0.00002 -0.00002 1.93993 A13 1.93994 0.00000 0.00000 0.00003 0.00003 1.93997 A14 1.88085 0.00000 0.00000 0.00001 0.00001 1.88086 A15 1.88085 -0.00000 0.00000 -0.00001 -0.00001 1.88085 A16 1.87775 0.00000 0.00000 0.00000 0.00000 1.87775 A17 1.96712 0.00000 0.00000 0.00004 0.00004 1.96716 A18 1.90916 -0.00000 0.00000 -0.00004 -0.00004 1.90912 A19 1.90914 0.00000 0.00000 0.00001 0.00001 1.90915 A20 1.91115 -0.00000 0.00000 -0.00007 -0.00007 1.91107 A21 1.91116 -0.00000 0.00000 0.00006 0.00006 1.91122 A22 1.85260 0.00000 0.00000 -0.00000 -0.00000 1.85260 A23 1.96435 -0.00000 0.00000 -0.00003 -0.00003 1.96433 A24 1.89549 0.00000 0.00000 -0.00002 -0.00002 1.89547 A25 1.89545 -0.00000 0.00000 0.00003 0.00003 1.89548 A26 1.92240 -0.00000 0.00000 -0.00008 -0.00008 1.92231 A27 1.92240 0.00000 0.00000 0.00010 0.00010 1.92251 A28 1.86051 0.00000 0.00000 0.00000 0.00000 1.86051 A29 1.88594 0.00001 0.00000 0.00001 0.00001 1.88595 A30 1.94460 -0.00020 0.00000 0.00189 0.00189 1.94649 A31 1.94447 0.00020 0.00000 -0.00195 -0.00195 1.94252 A32 1.90688 0.00005 0.00000 -0.00002 -0.00002 1.90686 A33 1.90684 -0.00005 0.00000 0.00006 0.00006 1.90690 A34 1.87478 -0.00000 0.00000 0.00001 0.00002 1.87479 D1 -3.07876 -0.00133 0.00000 0.00000 0.00000 -3.07876 D2 0.03922 0.00016 0.00000 0.02812 0.02811 0.06733 D3 -0.01195 0.00077 0.00000 0.01566 0.01566 0.00372 D4 2.08299 0.00071 0.00000 0.01679 0.01679 2.09978 D5 -2.10678 0.00071 0.00000 0.01676 0.01676 -2.09001 D6 -3.12876 -0.00078 0.00000 -0.01384 -0.01385 3.14058 D7 -1.03381 -0.00084 0.00000 -0.01272 -0.01272 -1.04654 D8 1.05960 -0.00085 0.00000 -0.01275 -0.01275 1.04685 D9 -3.14130 0.00003 0.00000 0.00367 0.00367 -3.13763 D10 1.03930 0.00004 0.00000 0.00459 0.00459 1.04389 D11 -1.03866 0.00004 0.00000 0.00462 0.00462 -1.03405 D12 -3.14158 0.00010 0.00000 0.00272 0.00272 -3.13887 D13 1.00838 0.00010 0.00000 0.00285 0.00285 1.01124 D14 -1.00838 0.00010 0.00000 0.00285 0.00285 -1.00554 D15 -1.04350 -0.00005 0.00000 0.00042 0.00042 -1.04308 D16 3.10647 -0.00004 0.00000 0.00056 0.00056 3.10703 D17 1.08970 -0.00004 0.00000 0.00055 0.00055 1.09025 D18 1.04346 -0.00004 0.00000 0.00046 0.00046 1.04391 D19 -1.08976 -0.00004 0.00000 0.00060 0.00060 -1.08916 D20 -3.10653 -0.00004 0.00000 0.00059 0.00059 -3.10594 D21 3.14155 0.00000 0.00000 0.00020 0.00020 -3.14144 D22 -1.01121 -0.00000 0.00000 0.00010 0.00010 -1.01111 D23 1.01112 -0.00000 0.00000 0.00008 0.00008 1.01121 D24 -1.04555 0.00000 0.00000 0.00019 0.00019 -1.04536 D25 1.08489 -0.00000 0.00000 0.00009 0.00009 1.08498 D26 3.10721 -0.00000 0.00000 0.00008 0.00008 3.10729 D27 1.04546 0.00000 0.00000 0.00020 0.00020 1.04566 D28 -3.10729 -0.00000 0.00000 0.00010 0.00010 -3.10719 D29 -1.08496 -0.00000 0.00000 0.00008 0.00008 -1.08488 D30 3.14145 -0.00000 0.00000 0.00005 0.00005 3.14150 D31 -1.02379 -0.00000 0.00000 -0.00005 -0.00005 -1.02384 D32 1.02354 -0.00000 0.00000 -0.00004 -0.00004 1.02350 D33 1.01213 -0.00000 0.00000 0.00013 0.00013 1.01226 D34 3.13009 0.00000 0.00000 0.00002 0.00002 3.13011 D35 -1.10577 0.00000 0.00000 0.00004 0.00004 -1.10573 D36 -1.01245 -0.00000 0.00000 0.00014 0.00014 -1.01232 D37 1.10550 0.00000 0.00000 0.00003 0.00003 1.10553 D38 -3.13036 0.00000 0.00000 0.00005 0.00005 -3.13031 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.054418 0.001800 NO RMS Displacement 0.014552 0.001200 NO Predicted change in Energy=-3.697017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.777327 -1.720514 2.259239 2 6 0 -0.023196 -0.856734 1.882254 3 8 0 1.308280 -0.998658 2.127699 4 6 0 2.258497 0.021300 1.777905 5 6 0 6.136126 0.035048 2.283790 6 6 0 4.747281 0.532601 1.870396 7 6 0 3.637057 -0.476904 2.190089 8 6 0 -0.481626 0.384594 1.139130 9 1 0 -1.565019 0.332655 1.030684 10 1 0 -0.216228 1.298787 1.681511 11 1 0 -0.021636 0.446859 0.146536 12 1 0 2.014968 0.956511 2.299351 13 1 0 2.226532 0.215799 0.697780 14 1 0 3.832731 -1.428214 1.679098 15 1 0 3.623166 -0.695671 3.265342 16 1 0 4.534818 1.484481 2.377591 17 1 0 4.744192 0.752747 0.793358 18 1 0 6.909639 0.773252 2.045118 19 1 0 6.181607 -0.160624 3.361770 20 1 0 6.392522 -0.897315 1.766694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207040 0.000000 3 O 2.210913 1.361328 0.000000 4 C 3.532963 2.447030 1.437213 0.000000 5 C 7.132911 6.236485 4.939737 3.910513 0.000000 6 C 5.979048 4.968686 3.773285 2.542445 1.532104 7 C 4.586735 3.692762 2.387325 1.522672 2.552688 8 C 2.402824 1.517658 2.468688 2.836951 6.725107 9 H 2.518990 2.125332 3.351370 3.908267 7.808103 10 H 3.124865 2.173437 2.793110 2.786670 6.504781 11 H 3.119629 2.170731 2.789839 2.835749 6.531115 12 H 3.868460 2.759699 2.086039 1.098104 4.222947 13 H 3.900081 2.759453 2.088721 1.097962 4.222916 14 H 4.655603 3.903336 2.599733 2.142210 2.795070 15 H 4.628919 3.903182 2.597062 2.142157 2.795060 16 H 6.205231 5.148023 4.079089 2.771671 2.161906 17 H 6.225190 5.148214 4.080854 2.771827 2.161934 18 H 8.084193 7.123734 5.875517 4.719106 1.095552 19 H 7.216342 6.416628 5.096523 4.234680 1.096539 20 H 7.233740 6.416887 5.098049 4.234872 1.096552 6 7 8 9 10 6 C 0.000000 7 C 1.534242 0.000000 8 C 5.281868 4.337078 0.000000 9 H 6.371045 5.390844 1.090044 0.000000 10 H 5.025847 4.273118 1.095611 1.782196 0.000000 11 H 5.071648 4.291326 1.095769 1.782355 1.766295 12 H 2.798078 2.167439 2.811794 3.849028 2.340323 13 H 2.798136 2.167119 2.749073 3.807931 2.847397 14 H 2.172047 1.097447 4.710787 5.714613 4.881660 15 H 2.172132 1.097370 4.747323 5.741813 4.607313 16 H 1.099301 2.165216 5.282827 6.352076 4.805357 17 H 1.099311 2.165328 5.250169 6.327633 5.068801 18 H 2.182713 3.506237 7.456721 8.546522 7.154466 19 H 2.182212 2.819149 7.045287 8.104782 6.773880 20 H 2.182254 2.819325 7.020758 8.085604 6.964603 11 12 13 14 15 11 H 0.000000 12 H 3.007011 0.000000 13 H 2.326267 1.777201 0.000000 14 H 4.552009 3.062008 2.499127 0.000000 15 H 4.931218 2.499829 3.061656 1.759746 0.000000 16 H 5.178372 2.575756 3.124020 3.076460 2.524336 17 H 4.819238 3.123812 2.576055 2.524259 3.076576 18 H 7.194006 4.904695 4.904851 3.801025 3.800998 19 H 7.013343 4.442703 4.783425 3.155216 2.615567 20 H 6.750788 4.783658 4.442643 2.615733 3.155303 16 17 18 19 20 16 H 0.000000 17 H 1.757574 0.000000 18 H 2.501231 2.501297 0.000000 19 H 2.527230 3.081745 1.770798 0.000000 20 H 3.081754 2.527267 1.770798 1.769595 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6435913 0.7083493 0.6531958 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9818420039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001761 -0.008062 0.005585 Rot= 0.999998 0.002077 -0.000180 0.000410 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322833053 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000062349 -0.000235514 -0.000423532 2 6 -0.000061114 0.000239388 0.000397029 3 8 -0.000062603 0.000147816 0.000421901 4 6 0.000032125 -0.000154735 -0.000388995 5 6 -0.000002498 0.000000620 -0.000002046 6 6 0.000003165 0.000001701 0.000000941 7 6 0.000001612 -0.000000103 0.000001763 8 6 0.000021287 -0.000005336 0.000001664 9 1 -0.000001074 0.000004634 -0.000002886 10 1 0.000006571 0.000001837 0.000008989 11 1 0.000010301 -0.000002470 -0.000007141 12 1 -0.000003374 0.000001248 -0.000002487 13 1 -0.000007003 0.000000992 -0.000007369 14 1 -0.000000855 0.000000576 -0.000000316 15 1 -0.000000564 0.000000860 -0.000000019 16 1 -0.000000091 -0.000000511 -0.000000493 17 1 0.000000408 -0.000000654 0.000000656 18 1 0.000000881 -0.000000443 0.000000598 19 1 -0.000000256 0.000000560 0.000001069 20 1 0.000000735 -0.000000467 0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423532 RMS 0.000118211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604220 RMS 0.000082490 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-05 DEPred=-3.70D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.1852D+00 1.4108D-01 Trust test= 9.97D-01 RLast= 4.70D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03389 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05181 0.05421 0.05470 0.05824 0.06355 Eigenvalues --- 0.06591 0.07969 0.08295 0.10729 0.11150 Eigenvalues --- 0.12829 0.13772 0.13916 0.14518 0.15008 Eigenvalues --- 0.15335 0.15934 0.16595 0.17767 0.20030 Eigenvalues --- 0.20824 0.21784 0.24337 0.28841 0.29347 Eigenvalues --- 0.29553 0.31541 0.33176 0.34067 0.34405 Eigenvalues --- 0.34546 0.34696 0.34794 0.34824 0.34866 Eigenvalues --- 0.34990 0.35019 0.35058 0.35543 0.35632 Eigenvalues --- 0.37100 0.49038 0.899871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.49318936D-08 EMin= 9.40488903D-04 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.00050461 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28098 -0.00000 0.00000 -0.00001 -0.00001 2.28096 R2 2.57254 -0.00003 -0.00000 0.00001 0.00001 2.57255 R3 2.86796 -0.00001 -0.00000 -0.00001 -0.00001 2.86795 R4 2.71594 0.00001 0.00000 0.00007 0.00007 2.71601 R5 2.87743 0.00000 0.00000 0.00000 0.00000 2.87744 R6 2.07512 0.00000 -0.00000 -0.00002 -0.00002 2.07510 R7 2.07485 0.00001 0.00000 0.00001 0.00001 2.07486 R8 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R9 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R10 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R11 2.07218 0.00000 0.00000 0.00000 0.00000 2.07218 R12 2.89930 0.00000 0.00000 0.00000 0.00000 2.89930 R13 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 R14 2.07740 -0.00000 0.00000 -0.00000 -0.00000 2.07740 R15 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 R16 2.07373 -0.00000 0.00000 -0.00000 -0.00000 2.07373 R17 2.05989 0.00000 0.00000 0.00001 0.00001 2.05989 R18 2.07040 0.00001 0.00000 0.00002 0.00002 2.07043 R19 2.07070 0.00001 -0.00000 0.00001 0.00001 2.07071 A1 2.07163 0.00003 0.00000 0.00001 0.00001 2.07164 A2 2.15259 0.00005 -0.00000 0.00017 0.00017 2.15276 A3 2.05895 -0.00008 -0.00000 -0.00017 -0.00017 2.05878 A4 2.12797 -0.00012 0.00000 -0.00035 -0.00035 2.12761 A5 1.87601 0.00000 -0.00000 -0.00000 -0.00000 1.87601 A6 1.92006 -0.00000 0.00000 0.00001 0.00001 1.92007 A7 1.92399 -0.00001 -0.00000 -0.00006 -0.00006 1.92393 A8 1.92932 0.00000 -0.00000 0.00001 0.00001 1.92933 A9 1.92903 0.00001 0.00000 0.00003 0.00003 1.92906 A10 1.88580 -0.00000 -0.00000 0.00000 0.00000 1.88581 A11 1.94166 0.00000 0.00000 0.00001 0.00001 1.94167 A12 1.93993 -0.00000 0.00000 -0.00001 -0.00001 1.93992 A13 1.93997 0.00000 -0.00000 0.00000 0.00000 1.93997 A14 1.88086 -0.00000 -0.00000 -0.00000 -0.00000 1.88086 A15 1.88085 -0.00000 0.00000 -0.00000 -0.00000 1.88084 A16 1.87775 -0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96716 -0.00000 -0.00000 -0.00001 -0.00001 1.96715 A18 1.90912 0.00000 0.00000 -0.00000 -0.00000 1.90912 A19 1.90915 0.00000 -0.00000 0.00000 0.00000 1.90915 A20 1.91107 0.00000 0.00000 0.00001 0.00001 1.91108 A21 1.91122 0.00000 -0.00000 0.00000 0.00000 1.91122 A22 1.85260 -0.00000 0.00000 0.00000 0.00000 1.85260 A23 1.96433 0.00001 0.00000 0.00003 0.00003 1.96436 A24 1.89547 -0.00000 0.00000 -0.00001 -0.00001 1.89547 A25 1.89548 -0.00000 -0.00000 -0.00001 -0.00001 1.89547 A26 1.92231 -0.00000 0.00000 -0.00001 -0.00001 1.92231 A27 1.92251 -0.00000 -0.00000 -0.00001 -0.00001 1.92250 A28 1.86051 0.00000 -0.00000 -0.00000 -0.00000 1.86051 A29 1.88595 0.00001 -0.00000 0.00011 0.00011 1.88606 A30 1.94649 -0.00001 -0.00000 -0.00019 -0.00019 1.94629 A31 1.94252 -0.00001 0.00000 0.00005 0.00005 1.94257 A32 1.90686 0.00000 0.00000 -0.00004 -0.00004 1.90682 A33 1.90690 0.00000 -0.00000 0.00004 0.00004 1.90694 A34 1.87479 0.00001 -0.00000 0.00003 0.00003 1.87482 D1 -3.07876 -0.00060 -0.00000 0.00000 -0.00000 -3.07876 D2 0.06733 -0.00038 -0.00001 -0.00005 -0.00005 0.06728 D3 0.00372 0.00012 -0.00000 -0.00059 -0.00059 0.00313 D4 2.09978 0.00012 -0.00000 -0.00068 -0.00069 2.09910 D5 -2.09001 0.00011 -0.00000 -0.00074 -0.00074 -2.09076 D6 3.14058 -0.00012 0.00000 -0.00054 -0.00053 3.14005 D7 -1.04654 -0.00012 0.00000 -0.00063 -0.00063 -1.04717 D8 1.04685 -0.00012 0.00000 -0.00069 -0.00068 1.04617 D9 -3.13763 -0.00000 -0.00000 -0.00043 -0.00043 -3.13806 D10 1.04389 -0.00000 -0.00000 -0.00045 -0.00045 1.04344 D11 -1.03405 0.00000 -0.00000 -0.00043 -0.00043 -1.03447 D12 -3.13887 -0.00000 -0.00000 0.00001 0.00001 -3.13886 D13 1.01124 -0.00000 -0.00000 -0.00000 -0.00000 1.01123 D14 -1.00554 -0.00000 -0.00000 0.00001 0.00001 -1.00553 D15 -1.04308 -0.00000 -0.00000 0.00003 0.00003 -1.04305 D16 3.10703 -0.00000 -0.00000 0.00002 0.00002 3.10705 D17 1.09025 0.00000 -0.00000 0.00003 0.00003 1.09028 D18 1.04391 0.00000 -0.00000 0.00006 0.00006 1.04397 D19 -1.08916 0.00000 -0.00000 0.00005 0.00005 -1.08911 D20 -3.10594 0.00000 -0.00000 0.00006 0.00006 -3.10588 D21 -3.14144 0.00000 -0.00000 -0.00001 -0.00001 -3.14145 D22 -1.01111 0.00000 -0.00000 -0.00001 -0.00001 -1.01111 D23 1.01121 0.00000 -0.00000 -0.00000 -0.00000 1.01120 D24 -1.04536 -0.00000 -0.00000 -0.00001 -0.00001 -1.04537 D25 1.08498 -0.00000 -0.00000 -0.00001 -0.00001 1.08497 D26 3.10729 0.00000 -0.00000 -0.00001 -0.00001 3.10728 D27 1.04566 -0.00000 -0.00000 -0.00001 -0.00001 1.04564 D28 -3.10719 -0.00000 -0.00000 -0.00001 -0.00001 -3.10721 D29 -1.08488 -0.00000 -0.00000 -0.00001 -0.00001 -1.08489 D30 3.14150 0.00000 -0.00000 -0.00002 -0.00002 3.14148 D31 -1.02384 0.00000 0.00000 -0.00001 -0.00001 -1.02385 D32 1.02350 -0.00000 0.00000 -0.00002 -0.00002 1.02349 D33 1.01226 0.00000 -0.00000 -0.00001 -0.00001 1.01225 D34 3.13011 0.00000 -0.00000 -0.00000 -0.00000 3.13010 D35 -1.10573 -0.00000 -0.00000 -0.00001 -0.00001 -1.10575 D36 -1.01232 -0.00000 -0.00000 -0.00002 -0.00002 -1.01234 D37 1.10553 -0.00000 -0.00000 -0.00001 -0.00001 1.10552 D38 -3.13031 -0.00000 -0.00000 -0.00002 -0.00002 -3.13033 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-3.804543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.777544 -1.720474 2.259206 2 6 0 -0.023217 -0.856851 1.882278 3 8 0 1.308250 -0.999162 2.127577 4 6 0 2.258353 0.020905 1.777644 5 6 0 6.135953 0.035270 2.283841 6 6 0 4.747086 0.532578 1.870223 7 6 0 3.636965 -0.477011 2.190008 8 6 0 -0.481145 0.384816 1.139423 9 1 0 -1.564500 0.333176 1.030433 10 1 0 -0.215843 1.298658 1.682468 11 1 0 -0.020627 0.447516 0.147097 12 1 0 2.014646 0.956180 2.298873 13 1 0 2.226378 0.215157 0.697468 14 1 0 3.832809 -1.428388 1.679206 15 1 0 3.623023 -0.695583 3.265300 16 1 0 4.534461 1.484527 2.377219 17 1 0 4.744068 0.752519 0.793144 18 1 0 6.909408 0.773514 2.045101 19 1 0 6.181351 -0.160181 3.361865 20 1 0 6.392509 -0.897166 1.766958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207034 0.000000 3 O 2.210917 1.361333 0.000000 4 C 3.532842 2.446827 1.437249 0.000000 5 C 7.133000 6.236385 4.939756 3.910527 0.000000 6 C 5.979054 4.968545 3.773334 2.542473 1.532105 7 C 4.586816 3.692682 2.387353 1.522674 2.552681 8 C 2.402918 1.517652 2.468557 2.836301 6.724423 9 H 2.519258 2.125408 3.351349 3.907690 7.807481 10 H 3.124627 2.173303 2.793019 2.786280 6.504084 11 H 3.119953 2.170767 2.789460 2.834507 6.529862 12 H 3.868123 2.759260 2.086073 1.098095 4.222969 13 H 3.899902 2.759284 2.088717 1.097969 4.222998 14 H 4.655864 3.903438 2.599745 2.142207 2.795058 15 H 4.628998 3.903053 2.597066 2.142149 2.795036 16 H 6.205107 5.147761 4.079150 2.771705 2.161906 17 H 6.225210 5.148134 4.080925 2.771873 2.161935 18 H 8.084247 7.123615 5.875556 4.719139 1.095552 19 H 7.216412 6.416478 5.096516 4.234674 1.096539 20 H 7.233935 6.416889 5.098053 4.234881 1.096553 6 7 8 9 10 6 C 0.000000 7 C 1.534243 0.000000 8 C 5.281127 4.336508 0.000000 9 H 6.370331 5.390385 1.090048 0.000000 10 H 5.025215 4.272555 1.095623 1.782184 0.000000 11 H 5.070255 4.290246 1.095773 1.782386 1.766328 12 H 2.798107 2.167442 2.810650 3.848034 2.339301 13 H 2.798228 2.167147 2.748598 3.807302 2.847568 14 H 2.172044 1.097447 4.710549 5.714452 4.881431 15 H 2.172127 1.097370 4.746663 5.741374 4.606435 16 H 1.099300 2.165220 5.281837 6.351123 4.804437 17 H 1.099310 2.165329 5.249569 6.326942 5.068519 18 H 2.182721 3.506237 7.455979 8.545793 7.153774 19 H 2.182207 2.819137 7.044511 8.104147 6.772937 20 H 2.182258 2.819314 7.020285 8.085185 6.964130 11 12 13 14 15 11 H 0.000000 12 H 3.005198 0.000000 13 H 2.325065 1.777202 0.000000 14 H 4.551411 3.062004 2.499134 0.000000 15 H 4.930117 2.499836 3.061670 1.759746 0.000000 16 H 5.176646 2.575802 3.124118 3.076460 2.524339 17 H 4.817959 3.123851 2.576175 2.524253 3.076572 18 H 7.192641 4.904739 4.904962 3.801015 3.800982 19 H 7.012030 4.442707 4.783483 3.155209 2.615535 20 H 6.749847 4.783672 4.442716 2.615714 3.155269 16 17 18 19 20 16 H 0.000000 17 H 1.757573 0.000000 18 H 2.501243 2.501306 0.000000 19 H 2.527219 3.081742 1.770797 0.000000 20 H 3.081757 2.527277 1.770797 1.769595 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6434982 0.7084034 0.6532403 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9887192061 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000111 0.000000 0.000011 Rot= 1.000000 -0.000020 -0.000005 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322833090 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000047570 -0.000230484 -0.000427639 2 6 -0.000050721 0.000225807 0.000394520 3 8 -0.000052350 0.000185564 0.000410555 4 6 0.000053454 -0.000181833 -0.000383635 5 6 -0.000002340 0.000000513 -0.000000580 6 6 0.000003072 0.000000923 -0.000000435 7 6 -0.000000356 -0.000000673 0.000001390 8 6 -0.000001223 -0.000002596 0.000007401 9 1 0.000000320 -0.000000449 -0.000000871 10 1 -0.000000787 0.000001696 -0.000002829 11 1 0.000002530 -0.000001371 -0.000000630 12 1 -0.000000154 0.000001771 0.000000331 13 1 0.000001186 0.000000674 0.000000577 14 1 -0.000000284 0.000000356 0.000000167 15 1 -0.000000113 0.000000502 0.000000304 16 1 -0.000000469 -0.000000073 -0.000000134 17 1 0.000000182 -0.000000419 0.000000129 18 1 0.000000182 0.000000024 0.000000245 19 1 0.000000110 0.000000339 0.000000571 20 1 0.000000191 -0.000000271 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427639 RMS 0.000118068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602909 RMS 0.000080545 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.69D-08 DEPred=-3.80D-08 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.83D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00091 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03386 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05190 0.05421 0.05470 0.05830 0.06381 Eigenvalues --- 0.06591 0.07970 0.08295 0.10734 0.11150 Eigenvalues --- 0.12829 0.13832 0.13929 0.14518 0.15015 Eigenvalues --- 0.15453 0.16045 0.16595 0.17764 0.20165 Eigenvalues --- 0.20899 0.22229 0.24445 0.28733 0.29328 Eigenvalues --- 0.29873 0.31568 0.33121 0.33850 0.34302 Eigenvalues --- 0.34572 0.34687 0.34804 0.34820 0.34872 Eigenvalues --- 0.34908 0.35006 0.35061 0.35106 0.35561 Eigenvalues --- 0.36953 0.50299 0.900481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.66064980D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39370 -0.39370 Iteration 1 RMS(Cart)= 0.00012914 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28096 0.00000 -0.00000 0.00000 -0.00000 2.28096 R2 2.57255 0.00001 0.00000 0.00001 0.00001 2.57256 R3 2.86795 -0.00000 -0.00000 -0.00001 -0.00001 2.86794 R4 2.71601 0.00000 0.00003 -0.00003 0.00000 2.71601 R5 2.87744 0.00000 0.00000 0.00000 0.00000 2.87744 R6 2.07510 0.00000 -0.00001 0.00001 0.00000 2.07510 R7 2.07486 -0.00000 0.00001 -0.00001 0.00000 2.07486 R8 2.89526 -0.00000 0.00000 -0.00001 -0.00001 2.89525 R9 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R10 2.07216 0.00000 0.00000 0.00000 0.00000 2.07216 R11 2.07218 0.00000 0.00000 0.00000 0.00000 2.07219 R12 2.89930 0.00000 0.00000 0.00001 0.00001 2.89930 R13 2.07738 -0.00000 -0.00000 0.00000 0.00000 2.07738 R14 2.07740 -0.00000 -0.00000 0.00000 -0.00000 2.07739 R15 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 R16 2.07373 0.00000 -0.00000 0.00000 0.00000 2.07373 R17 2.05989 -0.00000 0.00000 -0.00000 -0.00000 2.05989 R18 2.07043 0.00000 0.00001 -0.00001 0.00000 2.07043 R19 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 A1 2.07164 0.00001 0.00000 0.00003 0.00004 2.07168 A2 2.15276 -0.00001 0.00007 -0.00008 -0.00001 2.15275 A3 2.05878 -0.00000 -0.00007 0.00005 -0.00002 2.05875 A4 2.12761 0.00001 -0.00014 0.00017 0.00003 2.12765 A5 1.87601 -0.00000 -0.00000 0.00000 0.00000 1.87601 A6 1.92007 0.00000 0.00001 -0.00000 0.00000 1.92007 A7 1.92393 0.00000 -0.00002 0.00003 0.00001 1.92394 A8 1.92933 -0.00000 0.00000 -0.00001 -0.00000 1.92933 A9 1.92906 -0.00000 0.00001 -0.00001 -0.00000 1.92906 A10 1.88581 -0.00000 0.00000 -0.00001 -0.00000 1.88580 A11 1.94167 0.00000 0.00000 -0.00000 0.00000 1.94168 A12 1.93992 0.00000 -0.00000 0.00000 0.00000 1.93992 A13 1.93997 0.00000 0.00000 -0.00000 0.00000 1.93998 A14 1.88086 -0.00000 -0.00000 -0.00000 -0.00000 1.88086 A15 1.88084 -0.00000 -0.00000 0.00000 -0.00000 1.88084 A16 1.87775 -0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96715 -0.00000 -0.00000 -0.00000 -0.00000 1.96714 A18 1.90912 0.00000 -0.00000 0.00000 0.00000 1.90913 A19 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915 A20 1.91108 -0.00000 0.00000 -0.00001 -0.00000 1.91108 A21 1.91122 0.00000 0.00000 -0.00000 0.00000 1.91122 A22 1.85260 0.00000 0.00000 0.00000 0.00000 1.85260 A23 1.96436 0.00000 0.00001 -0.00001 0.00000 1.96436 A24 1.89547 -0.00000 -0.00000 -0.00000 -0.00001 1.89546 A25 1.89547 -0.00000 -0.00001 0.00001 0.00000 1.89547 A26 1.92231 -0.00000 -0.00000 -0.00000 -0.00000 1.92230 A27 1.92250 -0.00000 -0.00000 0.00001 0.00000 1.92250 A28 1.86051 0.00000 -0.00000 0.00000 0.00000 1.86052 A29 1.88606 -0.00000 0.00004 -0.00004 0.00001 1.88606 A30 1.94629 0.00000 -0.00008 0.00009 0.00001 1.94630 A31 1.94257 -0.00000 0.00002 -0.00003 -0.00001 1.94256 A32 1.90682 -0.00000 -0.00002 0.00002 -0.00000 1.90682 A33 1.90694 0.00000 0.00002 -0.00000 0.00001 1.90696 A34 1.87482 -0.00000 0.00001 -0.00003 -0.00002 1.87481 D1 -3.07876 -0.00060 -0.00000 0.00000 -0.00000 -3.07876 D2 0.06728 -0.00038 -0.00002 0.00000 -0.00002 0.06726 D3 0.00313 0.00012 -0.00023 -0.00007 -0.00031 0.00282 D4 2.09910 0.00012 -0.00027 -0.00003 -0.00030 2.09880 D5 -2.09076 0.00012 -0.00029 -0.00003 -0.00032 -2.09108 D6 3.14005 -0.00012 -0.00021 -0.00007 -0.00028 3.13977 D7 -1.04717 -0.00012 -0.00025 -0.00003 -0.00028 -1.04744 D8 1.04617 -0.00012 -0.00027 -0.00003 -0.00030 1.04587 D9 -3.13806 -0.00000 -0.00017 0.00003 -0.00014 -3.13820 D10 1.04344 0.00000 -0.00018 0.00004 -0.00014 1.04330 D11 -1.03447 -0.00000 -0.00017 0.00003 -0.00014 -1.03461 D12 -3.13886 0.00000 0.00000 -0.00002 -0.00001 -3.13888 D13 1.01123 0.00000 -0.00000 -0.00000 -0.00001 1.01123 D14 -1.00553 0.00000 0.00000 -0.00001 -0.00001 -1.00554 D15 -1.04305 0.00000 0.00001 -0.00002 -0.00001 -1.04306 D16 3.10705 0.00000 0.00001 -0.00001 -0.00001 3.10704 D17 1.09028 0.00000 0.00001 -0.00002 -0.00001 1.09027 D18 1.04397 -0.00000 0.00002 -0.00004 -0.00002 1.04395 D19 -1.08911 -0.00000 0.00002 -0.00003 -0.00001 -1.08913 D20 -3.10588 -0.00000 0.00002 -0.00004 -0.00002 -3.10589 D21 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D22 -1.01111 -0.00000 -0.00000 -0.00000 -0.00001 -1.01112 D23 1.01120 0.00000 -0.00000 -0.00000 -0.00000 1.01120 D24 -1.04537 0.00000 -0.00000 -0.00000 -0.00000 -1.04537 D25 1.08497 -0.00000 -0.00000 -0.00000 -0.00001 1.08496 D26 3.10728 0.00000 -0.00000 0.00000 -0.00000 3.10728 D27 1.04564 0.00000 -0.00001 0.00000 -0.00000 1.04564 D28 -3.10721 -0.00000 -0.00001 -0.00000 -0.00001 -3.10722 D29 -1.08489 0.00000 -0.00000 0.00000 -0.00000 -1.08490 D30 3.14148 0.00000 -0.00001 0.00001 0.00000 3.14148 D31 -1.02385 -0.00000 -0.00000 -0.00000 -0.00001 -1.02386 D32 1.02349 0.00000 -0.00001 0.00000 -0.00000 1.02348 D33 1.01225 0.00000 -0.00001 0.00001 0.00000 1.01225 D34 3.13010 -0.00000 -0.00000 -0.00000 -0.00001 3.13010 D35 -1.10575 -0.00000 -0.00000 0.00000 -0.00000 -1.10575 D36 -1.01234 0.00000 -0.00001 0.00001 0.00000 -1.01234 D37 1.10552 -0.00000 -0.00000 -0.00000 -0.00001 1.10551 D38 -3.13033 -0.00000 -0.00001 0.00000 -0.00000 -3.13034 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.372917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.207 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3613 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5177 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4372 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5227 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0981 -DE/DX = 0.0 ! ! R7 R(4,13) 1.098 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.09 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.6963 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.344 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.9591 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.9033 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.4872 -DE/DX = 0.0 ! ! A6 A(3,4,12) 110.0121 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.2333 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5428 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5268 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0487 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2497 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1491 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1524 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7653 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7644 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5873 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7092 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3847 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3864 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4968 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5048 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1461 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5494 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6023 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6022 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.14 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1511 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5995 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.0631 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.5142 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.3013 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.2525 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.2597 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4194 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -176.4 -DE/DX = -0.0006 ! ! D2 D(8,2,3,4) 3.8548 -DE/DX = -0.0004 ! ! D3 D(1,2,8,9) 0.1791 -DE/DX = 0.0001 ! ! D4 D(1,2,8,10) 120.2693 -DE/DX = 0.0001 ! ! D5 D(1,2,8,11) -119.7915 -DE/DX = 0.0001 ! ! D6 D(3,2,8,9) 179.9116 -DE/DX = -0.0001 ! ! D7 D(3,2,8,10) -59.9982 -DE/DX = -0.0001 ! ! D8 D(3,2,8,11) 59.941 -DE/DX = -0.0001 ! ! D9 D(2,3,4,7) -179.7977 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.7849 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.271 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.8436 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9394 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.6127 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7624 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0206 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4685 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8153 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4016 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9537 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9917 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9324 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9377 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8953 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.164 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0341 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9108 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0299 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1598 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9935 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6622 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6414 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9974 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3417 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3546 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0027 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3416 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466608 RMS(Int)= 0.00408309 Iteration 2 RMS(Cart)= 0.00015084 RMS(Int)= 0.00408105 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00408105 Iteration 1 RMS(Cart)= 0.00563157 RMS(Int)= 0.00156675 Iteration 2 RMS(Cart)= 0.00216218 RMS(Int)= 0.00174217 Iteration 3 RMS(Cart)= 0.00082997 RMS(Int)= 0.00188849 Iteration 4 RMS(Cart)= 0.00031858 RMS(Int)= 0.00195339 Iteration 5 RMS(Cart)= 0.00012228 RMS(Int)= 0.00197943 Iteration 6 RMS(Cart)= 0.00004694 RMS(Int)= 0.00198959 Iteration 7 RMS(Cart)= 0.00001802 RMS(Int)= 0.00199351 Iteration 8 RMS(Cart)= 0.00000692 RMS(Int)= 0.00199501 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199559 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199582 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.783326 -1.691777 2.308640 2 6 0 -0.023691 -0.854279 1.885952 3 8 0 1.308724 -1.000167 2.123930 4 6 0 2.257226 0.025984 1.787688 5 6 0 6.136605 0.033418 2.280214 6 6 0 4.746107 0.537024 1.879908 7 6 0 3.637473 -0.478205 2.186767 8 6 0 -0.479292 0.374219 1.120108 9 1 0 -1.564994 0.333821 1.031460 10 1 0 -0.192978 1.297911 1.635180 11 1 0 -0.035770 0.406119 0.118569 12 1 0 2.015066 0.952342 2.325333 13 1 0 2.221332 0.238238 0.711017 14 1 0 3.831808 -1.420855 1.659456 15 1 0 3.627450 -0.714699 3.258315 16 1 0 4.534975 1.480305 2.403479 17 1 0 4.739166 0.774905 0.806656 18 1 0 6.908959 0.775846 2.051062 19 1 0 6.185923 -0.179973 3.354670 20 1 0 6.391621 -0.890176 1.746930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207109 0.000000 3 O 2.211135 1.361340 0.000000 4 C 3.530871 2.446856 1.437255 0.000000 5 C 7.131798 6.236401 4.939752 3.910526 0.000000 6 C 5.977122 4.968575 3.773341 2.542478 1.532105 7 C 4.585964 3.692701 2.387355 1.522679 2.552676 8 C 2.402787 1.517662 2.468522 2.838215 6.725481 9 H 2.518976 2.125406 3.351309 3.908454 7.807961 10 H 3.120944 2.173354 2.788395 2.764879 6.486804 11 H 3.123526 2.170804 2.794061 2.861519 6.550559 12 H 3.850018 2.759251 2.086090 1.098108 4.222977 13 H 3.912202 2.759383 2.088737 1.097980 4.222995 14 H 4.668436 3.903483 2.599743 2.142218 2.795057 15 H 4.616439 3.903037 2.597078 2.142165 2.795035 16 H 6.193176 5.147772 4.079165 2.771712 2.161919 17 H 6.232046 5.148197 4.080934 2.771882 2.161946 18 H 8.082497 7.123638 5.875557 4.719140 1.095555 19 H 7.207646 6.416473 5.096519 4.234679 1.096551 20 H 7.241405 6.416919 5.098046 4.234883 1.096564 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.282859 4.337297 0.000000 9 H 6.371118 5.390712 1.090063 0.000000 10 H 5.003339 4.258073 1.095665 1.782238 0.000000 11 H 5.097627 4.307225 1.095815 1.782449 1.766385 12 H 2.798120 2.167457 2.829950 3.856618 2.339057 13 H 2.798225 2.167160 2.734816 3.801064 2.793900 14 H 2.172057 1.097458 4.700933 5.709530 4.857075 15 H 2.172144 1.097381 4.756365 5.746281 4.613116 16 H 1.099311 2.165234 5.292764 6.356609 4.793443 17 H 1.099320 2.165345 5.243197 6.323569 5.028522 18 H 2.182718 3.506235 7.457496 8.546511 7.133234 19 H 2.182218 2.819138 7.051631 8.107897 6.769872 20 H 2.182269 2.819311 7.014347 8.081943 6.939536 11 12 13 14 15 11 H 0.000000 12 H 3.061714 0.000000 13 H 2.339592 1.777218 0.000000 14 H 4.546463 3.062027 2.499151 0.000000 15 H 4.953122 2.499853 3.061696 1.759765 0.000000 16 H 5.221724 2.575810 3.124116 3.076483 2.524360 17 H 4.838334 3.123873 2.576169 2.524268 3.076600 18 H 7.218067 4.904749 4.904956 3.801015 3.800985 19 H 7.037422 4.442715 4.783490 3.155218 2.615531 20 H 6.755983 4.783687 4.442718 2.615706 3.155269 16 17 18 19 20 16 H 0.000000 17 H 1.757592 0.000000 18 H 2.501252 2.501310 0.000000 19 H 2.527235 3.081764 1.770809 0.000000 20 H 3.081781 2.527295 1.770810 1.769612 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6410397 0.7083398 0.6533556 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9808063442 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001885 -0.023507 0.005234 Rot= 0.999987 0.005030 -0.000268 0.000913 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322703730 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000272951 -0.001105319 -0.001997388 2 6 -0.000521997 0.002278567 0.003855335 3 8 0.000022504 -0.000133586 0.000203868 4 6 0.000121779 -0.000502632 -0.001159606 5 6 0.000000761 0.000000166 0.000008499 6 6 -0.000001599 0.000003419 -0.000004193 7 6 -0.000001953 0.000009274 0.000021323 8 6 0.000137395 -0.000515992 -0.000932828 9 1 0.000012786 -0.000013725 -0.000042622 10 1 -0.000021361 -0.000161625 0.000055888 11 1 0.000030943 0.000116273 -0.000068577 12 1 -0.000118412 -0.000075171 0.000085435 13 1 0.000070175 0.000104321 0.000001313 14 1 0.000002102 0.000003612 -0.000008831 15 1 -0.000006227 -0.000003037 -0.000016605 16 1 0.000002947 -0.000008043 -0.000002435 17 1 -0.000000460 -0.000000711 0.000006236 18 1 -0.000000497 -0.000002171 0.000000971 19 1 -0.000001214 0.000001973 -0.000008148 20 1 -0.000000624 0.000004406 0.000002362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855335 RMS 0.000689640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935276 RMS 0.000312734 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00091 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03386 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05190 0.05421 0.05470 0.05830 0.06381 Eigenvalues --- 0.06591 0.07970 0.08294 0.10734 0.11150 Eigenvalues --- 0.12829 0.13832 0.13928 0.14518 0.15015 Eigenvalues --- 0.15454 0.16044 0.16595 0.17764 0.20176 Eigenvalues --- 0.20898 0.22236 0.24449 0.28733 0.29329 Eigenvalues --- 0.29873 0.31570 0.33121 0.33858 0.34303 Eigenvalues --- 0.34573 0.34687 0.34804 0.34820 0.34872 Eigenvalues --- 0.34910 0.35007 0.35062 0.35107 0.35561 Eigenvalues --- 0.36954 0.50300 0.900481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.26658893D-05 EMin= 9.09055261D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01162767 RMS(Int)= 0.00007240 Iteration 2 RMS(Cart)= 0.00010244 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002101 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28111 -0.00010 0.00000 -0.00020 -0.00020 2.28091 R2 2.57256 -0.00000 0.00000 0.00019 0.00019 2.57275 R3 2.86797 -0.00001 0.00000 -0.00003 -0.00003 2.86794 R4 2.71602 -0.00004 0.00000 0.00004 0.00004 2.71606 R5 2.87745 -0.00001 0.00000 -0.00005 -0.00005 2.87740 R6 2.07512 0.00000 0.00000 0.00010 0.00010 2.07522 R7 2.07488 0.00002 0.00000 -0.00006 -0.00006 2.07482 R8 2.89526 -0.00000 0.00000 -0.00002 -0.00002 2.89524 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07029 R10 2.07218 -0.00001 0.00000 -0.00003 -0.00003 2.07215 R11 2.07221 -0.00000 0.00000 -0.00001 -0.00001 2.07219 R12 2.89931 -0.00000 0.00000 -0.00001 -0.00001 2.89930 R13 2.07740 -0.00001 0.00000 -0.00003 -0.00003 2.07736 R14 2.07741 -0.00001 0.00000 -0.00001 -0.00001 2.07740 R15 2.07389 0.00000 0.00000 0.00005 0.00005 2.07394 R16 2.07375 -0.00002 0.00000 -0.00008 -0.00008 2.07367 R17 2.05992 -0.00001 0.00000 -0.00002 -0.00002 2.05990 R18 2.07051 -0.00012 0.00000 -0.00015 -0.00015 2.07036 R19 2.07079 0.00008 0.00000 0.00004 0.00004 2.07083 A1 2.07187 0.00006 0.00000 0.00047 0.00036 2.07222 A2 2.15244 0.00009 0.00000 0.00042 0.00030 2.15274 A3 2.05871 -0.00012 0.00000 -0.00040 -0.00052 2.05819 A4 2.12764 -0.00022 0.00000 -0.00088 -0.00088 2.12676 A5 1.87600 0.00002 0.00000 0.00013 0.00013 1.87612 A6 1.92008 -0.00017 0.00000 -0.00191 -0.00191 1.91816 A7 1.92394 0.00013 0.00000 0.00157 0.00157 1.92552 A8 1.92933 0.00007 0.00000 0.00022 0.00022 1.92956 A9 1.92906 -0.00006 0.00000 -0.00012 -0.00012 1.92893 A10 1.88580 0.00000 0.00000 0.00011 0.00011 1.88591 A11 1.94167 0.00000 0.00000 0.00001 0.00001 1.94168 A12 1.93992 -0.00000 0.00000 -0.00003 -0.00003 1.93989 A13 1.93998 0.00000 0.00000 0.00002 0.00002 1.94000 A14 1.88086 -0.00000 0.00000 0.00000 0.00000 1.88086 A15 1.88084 -0.00000 0.00000 -0.00001 -0.00001 1.88083 A16 1.87775 0.00000 0.00000 0.00001 0.00001 1.87776 A17 1.96713 0.00000 0.00000 -0.00000 -0.00000 1.96713 A18 1.90913 -0.00000 0.00000 -0.00003 -0.00003 1.90910 A19 1.90916 0.00000 0.00000 0.00002 0.00002 1.90917 A20 1.91108 -0.00000 0.00000 -0.00006 -0.00006 1.91102 A21 1.91122 -0.00000 0.00000 0.00006 0.00006 1.91128 A22 1.85260 0.00000 0.00000 0.00001 0.00001 1.85261 A23 1.96435 0.00000 0.00000 0.00004 0.00004 1.96439 A24 1.89547 -0.00000 0.00000 -0.00006 -0.00006 1.89541 A25 1.89547 -0.00000 0.00000 -0.00001 -0.00001 1.89546 A26 1.92231 -0.00000 0.00000 -0.00010 -0.00010 1.92220 A27 1.92250 0.00000 0.00000 0.00011 0.00011 1.92261 A28 1.86052 0.00000 0.00000 0.00002 0.00002 1.86053 A29 1.88603 0.00002 0.00000 0.00023 0.00023 1.88626 A30 1.94631 -0.00022 0.00000 0.00120 0.00120 1.94750 A31 1.94257 0.00018 0.00000 -0.00158 -0.00158 1.94099 A32 1.90683 0.00005 0.00000 -0.00026 -0.00026 1.90657 A33 1.90697 -0.00004 0.00000 0.00036 0.00036 1.90733 A34 1.87481 0.00001 0.00000 0.00005 0.00005 1.87485 D1 -3.01593 -0.00194 0.00000 0.00000 0.00000 -3.01593 D2 0.10641 -0.00023 0.00000 0.02736 0.02736 0.13377 D3 -0.00961 0.00089 0.00000 0.01011 0.01011 0.00050 D4 2.08636 0.00083 0.00000 0.01067 0.01067 2.09703 D5 -2.10350 0.00082 0.00000 0.01046 0.01046 -2.09304 D6 -3.13099 -0.00090 0.00000 -0.01861 -0.01861 3.13358 D7 -1.03502 -0.00096 0.00000 -0.01806 -0.01806 -1.05307 D8 1.05830 -0.00097 0.00000 -0.01826 -0.01826 1.04004 D9 -3.13820 0.00002 0.00000 -0.00089 -0.00089 -3.13909 D10 1.04330 0.00002 0.00000 -0.00012 -0.00013 1.04318 D11 -1.03462 0.00004 0.00000 -0.00004 -0.00004 -1.03466 D12 -3.13888 0.00010 0.00000 0.00232 0.00232 -3.13655 D13 1.01123 0.00010 0.00000 0.00246 0.00246 1.01369 D14 -1.00554 0.00010 0.00000 0.00248 0.00248 -1.00306 D15 -1.04306 -0.00005 0.00000 0.00020 0.00020 -1.04286 D16 3.10704 -0.00005 0.00000 0.00034 0.00034 3.10738 D17 1.09027 -0.00005 0.00000 0.00036 0.00036 1.09063 D18 1.04395 -0.00004 0.00000 0.00040 0.00040 1.04435 D19 -1.08913 -0.00004 0.00000 0.00054 0.00054 -1.08858 D20 -3.10589 -0.00004 0.00000 0.00056 0.00056 -3.10534 D21 -3.14145 0.00000 0.00000 0.00016 0.00016 -3.14129 D22 -1.01112 -0.00000 0.00000 0.00006 0.00006 -1.01106 D23 1.01120 -0.00000 0.00000 0.00007 0.00007 1.01127 D24 -1.04538 0.00000 0.00000 0.00015 0.00015 -1.04523 D25 1.08496 -0.00000 0.00000 0.00005 0.00005 1.08501 D26 3.10728 -0.00000 0.00000 0.00006 0.00006 3.10734 D27 1.04564 0.00000 0.00000 0.00015 0.00015 1.04579 D28 -3.10722 -0.00000 0.00000 0.00005 0.00005 -3.10717 D29 -1.08489 -0.00000 0.00000 0.00006 0.00006 -1.08483 D30 3.14148 -0.00000 0.00000 0.00011 0.00011 -3.14159 D31 -1.02386 -0.00000 0.00000 -0.00001 -0.00001 -1.02386 D32 1.02348 -0.00000 0.00000 0.00002 0.00002 1.02350 D33 1.01225 -0.00000 0.00000 0.00019 0.00019 1.01244 D34 3.13010 -0.00000 0.00000 0.00007 0.00007 3.13017 D35 -1.10575 0.00000 0.00000 0.00010 0.00010 -1.10565 D36 -1.01234 -0.00000 0.00000 0.00018 0.00018 -1.01216 D37 1.10551 -0.00000 0.00000 0.00006 0.00006 1.10557 D38 -3.13034 0.00000 0.00000 0.00008 0.00008 -3.13025 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.039933 0.001800 NO RMS Displacement 0.011627 0.001200 NO Predicted change in Energy=-3.641105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.785618 -1.684504 2.319838 2 6 0 -0.025643 -0.846376 1.899316 3 8 0 1.307563 -0.996845 2.130485 4 6 0 2.256034 0.029983 1.796125 5 6 0 6.137076 0.031207 2.275326 6 6 0 4.745543 0.538822 1.883816 7 6 0 3.637308 -0.478072 2.186560 8 6 0 -0.477648 0.369660 1.111789 9 1 0 -1.562521 0.325875 1.015107 10 1 0 -0.197323 1.302112 1.614048 11 1 0 -0.025756 0.385990 0.113597 12 1 0 2.016125 0.952449 2.341520 13 1 0 2.216603 0.250169 0.721204 14 1 0 3.829282 -1.416660 1.651143 15 1 0 3.630747 -0.723002 3.256196 16 1 0 4.536846 1.478035 2.415576 17 1 0 4.735045 0.785205 0.812519 18 1 0 6.909114 0.774969 2.049469 19 1 0 6.189903 -0.190763 3.347861 20 1 0 6.389703 -0.888254 1.733837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207004 0.000000 3 O 2.211365 1.361440 0.000000 4 C 3.530635 2.446365 1.437278 0.000000 5 C 7.132274 6.236236 4.939844 3.910514 0.000000 6 C 5.977209 4.968222 3.773436 2.542491 1.532095 7 C 4.586449 3.692610 2.387463 1.522655 2.552662 8 C 2.402877 1.517647 2.468209 2.838435 6.724800 9 H 2.519430 2.125556 3.351274 3.908823 7.807609 10 H 3.124757 2.174132 2.795817 2.769553 6.494389 11 H 3.119589 2.169682 2.785285 2.857308 6.540599 12 H 3.847564 2.756834 2.084788 1.098160 4.223187 13 H 3.913045 2.760077 2.089849 1.097949 4.222955 14 H 4.670780 3.904774 2.600976 2.142173 2.794967 15 H 4.615791 3.901991 2.596035 2.142109 2.795107 16 H 6.191885 5.146428 4.078550 2.771765 2.161877 17 H 6.232912 5.148528 4.081711 2.771884 2.161945 18 H 8.082759 7.123353 5.875649 4.719146 1.095553 19 H 7.207356 6.415694 5.095980 4.234612 1.096536 20 H 7.243109 6.417617 5.098751 4.234886 1.096558 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 C 5.282647 4.336663 0.000000 9 H 6.371159 5.390441 1.090052 0.000000 10 H 5.008723 4.266289 1.095588 1.782003 0.000000 11 H 5.091397 4.296722 1.095838 1.782689 1.766372 12 H 2.798268 2.167635 2.840912 3.867644 2.356020 13 H 2.798307 2.167027 2.725036 3.791291 2.780430 14 H 2.171999 1.097484 4.693771 5.701973 4.858666 15 H 2.172187 1.097340 4.761439 5.752621 4.631615 16 H 1.099293 2.165172 5.298444 6.363259 4.804764 17 H 1.099314 2.165383 5.237787 6.317544 5.023733 18 H 2.182715 3.506225 7.457062 8.546355 7.139252 19 H 2.182178 2.819026 7.054809 8.112258 6.784647 20 H 2.182270 2.819376 7.009265 8.076419 6.942691 11 12 13 14 15 11 H 0.000000 12 H 3.074702 0.000000 13 H 2.327189 1.777305 0.000000 14 H 4.524921 3.062162 2.498767 0.000000 15 H 4.947303 2.500155 3.061544 1.759765 0.000000 16 H 5.225802 2.575997 3.124433 3.076404 2.524326 17 H 4.828364 3.123835 2.576267 2.524264 3.076641 18 H 7.210501 4.904909 4.905034 3.800956 3.801026 19 H 7.030471 4.442982 4.783394 3.155029 2.615523 20 H 6.738471 4.783895 4.442544 2.615685 3.155427 16 17 18 19 20 16 H 0.000000 17 H 1.757580 0.000000 18 H 2.501198 2.501344 0.000000 19 H 2.527180 3.081734 1.770798 0.000000 20 H 3.081747 2.527288 1.770796 1.769600 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6415903 0.7083129 0.6534079 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9845546248 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001943 -0.006361 0.004997 Rot= 0.999998 0.001774 -0.000200 0.000402 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322740078 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000114757 -0.000516556 -0.000839766 2 6 -0.000094912 0.000551566 0.000770231 3 8 -0.000118002 0.000276216 0.000868409 4 6 0.000071488 -0.000322792 -0.000790916 5 6 0.000003345 -0.000000661 0.000000688 6 6 -0.000003963 0.000001267 0.000000711 7 6 -0.000003243 -0.000002335 0.000001161 8 6 0.000027608 0.000007159 -0.000007464 9 1 -0.000001028 0.000003370 -0.000001487 10 1 0.000001993 -0.000001661 0.000005906 11 1 0.000005058 -0.000001041 -0.000000917 12 1 -0.000001619 0.000004933 -0.000005311 13 1 -0.000002641 0.000000764 -0.000000647 14 1 0.000000366 -0.000000840 0.000000558 15 1 0.000000618 0.000001059 -0.000001632 16 1 -0.000000367 -0.000000183 -0.000000718 17 1 -0.000000590 -0.000000080 0.000000204 18 1 0.000000396 -0.000000226 0.000000354 19 1 0.000000433 -0.000000004 0.000000143 20 1 0.000000304 0.000000042 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868409 RMS 0.000240554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226916 RMS 0.000164565 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-05 DEPred=-3.64D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.1852D+00 1.3786D-01 Trust test= 9.98D-01 RLast= 4.60D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03402 0.03561 0.04018 0.04158 0.04621 Eigenvalues --- 0.05190 0.05421 0.05470 0.05827 0.06383 Eigenvalues --- 0.06592 0.07970 0.08295 0.10735 0.11151 Eigenvalues --- 0.12830 0.13828 0.13930 0.14517 0.15014 Eigenvalues --- 0.15450 0.16040 0.16595 0.17764 0.20163 Eigenvalues --- 0.20899 0.22229 0.24442 0.28727 0.29327 Eigenvalues --- 0.29863 0.31567 0.33116 0.33848 0.34302 Eigenvalues --- 0.34572 0.34687 0.34804 0.34820 0.34872 Eigenvalues --- 0.34908 0.35006 0.35061 0.35107 0.35561 Eigenvalues --- 0.36952 0.50262 0.900451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.30545212D-08 EMin= 9.08441030D-04 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00115337 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28091 -0.00001 -0.00000 -0.00001 -0.00001 2.28089 R2 2.57275 -0.00004 0.00000 0.00001 0.00001 2.57276 R3 2.86794 -0.00000 -0.00000 -0.00000 -0.00000 2.86793 R4 2.71606 -0.00000 0.00000 0.00004 0.00004 2.71610 R5 2.87740 -0.00000 -0.00000 -0.00000 -0.00000 2.87740 R6 2.07522 0.00000 0.00000 -0.00002 -0.00002 2.07521 R7 2.07482 0.00000 -0.00000 0.00001 0.00001 2.07483 R8 2.89524 0.00000 -0.00000 0.00002 0.00002 2.89526 R9 2.07029 0.00000 -0.00000 0.00000 0.00000 2.07029 R10 2.07215 -0.00000 -0.00000 0.00000 0.00000 2.07215 R11 2.07219 -0.00000 -0.00000 -0.00000 -0.00000 2.07219 R12 2.89930 -0.00000 -0.00000 -0.00000 -0.00000 2.89930 R13 2.07736 -0.00000 -0.00000 -0.00000 -0.00000 2.07736 R14 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 R15 2.07394 0.00000 0.00000 0.00000 0.00000 2.07395 R16 2.07367 -0.00000 -0.00000 -0.00000 -0.00000 2.07367 R17 2.05990 0.00000 -0.00000 0.00001 0.00001 2.05991 R18 2.07036 0.00000 -0.00000 0.00002 0.00002 2.07038 R19 2.07083 0.00000 0.00000 -0.00002 -0.00002 2.07081 A1 2.07222 -0.00000 0.00000 -0.00006 -0.00006 2.07216 A2 2.15274 0.00005 0.00000 0.00020 0.00020 2.15294 A3 2.05819 -0.00006 -0.00000 -0.00013 -0.00013 2.05806 A4 2.12676 -0.00011 -0.00000 -0.00031 -0.00031 2.12645 A5 1.87612 -0.00000 0.00000 -0.00001 -0.00001 1.87611 A6 1.91816 0.00000 -0.00000 0.00010 0.00010 1.91826 A7 1.92552 -0.00000 0.00000 -0.00007 -0.00007 1.92545 A8 1.92956 0.00000 0.00000 0.00001 0.00001 1.92957 A9 1.92893 0.00000 -0.00000 -0.00000 -0.00000 1.92893 A10 1.88591 -0.00000 0.00000 -0.00002 -0.00002 1.88589 A11 1.94168 0.00000 0.00000 0.00000 0.00000 1.94168 A12 1.93989 0.00000 -0.00000 0.00001 0.00001 1.93990 A13 1.94000 0.00000 0.00000 -0.00000 -0.00000 1.93999 A14 1.88086 -0.00000 0.00000 -0.00000 -0.00000 1.88086 A15 1.88083 -0.00000 -0.00000 -0.00000 -0.00000 1.88083 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96713 0.00000 -0.00000 0.00001 0.00001 1.96714 A18 1.90910 0.00000 -0.00000 0.00000 0.00000 1.90911 A19 1.90917 -0.00000 0.00000 -0.00000 -0.00000 1.90917 A20 1.91102 -0.00000 -0.00000 -0.00000 -0.00000 1.91102 A21 1.91128 -0.00000 0.00000 -0.00001 -0.00001 1.91128 A22 1.85261 0.00000 0.00000 -0.00000 -0.00000 1.85261 A23 1.96439 -0.00000 0.00000 0.00000 0.00000 1.96440 A24 1.89541 0.00000 -0.00000 0.00001 0.00001 1.89542 A25 1.89546 0.00000 -0.00000 0.00000 0.00000 1.89546 A26 1.92220 0.00000 -0.00000 0.00000 0.00000 1.92220 A27 1.92261 -0.00000 0.00000 -0.00001 -0.00001 1.92260 A28 1.86053 -0.00000 0.00000 -0.00000 -0.00000 1.86053 A29 1.88626 0.00001 0.00000 0.00007 0.00007 1.88633 A30 1.94750 -0.00001 0.00000 -0.00025 -0.00025 1.94725 A31 1.94099 -0.00000 -0.00000 0.00016 0.00016 1.94116 A32 1.90657 0.00000 -0.00000 -0.00010 -0.00010 1.90647 A33 1.90733 0.00000 0.00000 0.00009 0.00009 1.90742 A34 1.87485 0.00000 0.00000 0.00003 0.00003 1.87489 D1 -3.01593 -0.00123 0.00000 0.00000 0.00000 -3.01593 D2 0.13377 -0.00077 0.00001 -0.00017 -0.00016 0.13361 D3 0.00050 0.00024 0.00000 -0.00170 -0.00170 -0.00119 D4 2.09703 0.00024 0.00000 -0.00193 -0.00193 2.09510 D5 -2.09304 0.00024 0.00000 -0.00195 -0.00195 -2.09498 D6 3.13358 -0.00024 -0.00001 -0.00152 -0.00153 3.13206 D7 -1.05307 -0.00024 -0.00001 -0.00175 -0.00176 -1.05483 D8 1.04004 -0.00025 -0.00001 -0.00177 -0.00178 1.03827 D9 -3.13909 -0.00000 -0.00000 -0.00157 -0.00157 -3.14066 D10 1.04318 -0.00000 -0.00000 -0.00163 -0.00163 1.04155 D11 -1.03466 -0.00000 -0.00000 -0.00162 -0.00162 -1.03627 D12 -3.13655 -0.00000 0.00000 -0.00013 -0.00013 -3.13668 D13 1.01369 -0.00000 0.00000 -0.00014 -0.00013 1.01356 D14 -1.00306 -0.00000 0.00000 -0.00014 -0.00014 -1.00320 D15 -1.04286 0.00000 0.00000 -0.00001 -0.00001 -1.04287 D16 3.10738 0.00000 0.00000 -0.00002 -0.00002 3.10736 D17 1.09063 0.00000 0.00000 -0.00002 -0.00002 1.09061 D18 1.04435 0.00000 0.00000 -0.00003 -0.00003 1.04432 D19 -1.08858 0.00000 0.00000 -0.00004 -0.00004 -1.08862 D20 -3.10534 0.00000 0.00000 -0.00004 -0.00004 -3.10538 D21 -3.14129 -0.00000 0.00000 0.00001 0.00001 -3.14128 D22 -1.01106 0.00000 0.00000 0.00002 0.00002 -1.01104 D23 1.01127 0.00000 0.00000 0.00002 0.00002 1.01129 D24 -1.04523 -0.00000 0.00000 0.00002 0.00002 -1.04521 D25 1.08501 0.00000 0.00000 0.00002 0.00002 1.08503 D26 3.10734 0.00000 0.00000 0.00002 0.00002 3.10736 D27 1.04579 -0.00000 0.00000 0.00002 0.00002 1.04580 D28 -3.10717 0.00000 0.00000 0.00002 0.00002 -3.10714 D29 -1.08483 0.00000 0.00000 0.00002 0.00002 -1.08481 D30 -3.14159 0.00000 0.00000 0.00007 0.00007 -3.14153 D31 -1.02386 0.00000 -0.00000 0.00008 0.00008 -1.02378 D32 1.02350 0.00000 0.00000 0.00007 0.00007 1.02357 D33 1.01244 -0.00000 0.00000 0.00006 0.00006 1.01250 D34 3.13017 -0.00000 0.00000 0.00007 0.00007 3.13024 D35 -1.10565 -0.00000 0.00000 0.00006 0.00006 -1.10559 D36 -1.01216 0.00000 0.00000 0.00006 0.00007 -1.01210 D37 1.10557 0.00000 0.00000 0.00008 0.00008 1.10565 D38 -3.13025 0.00000 0.00000 0.00007 0.00007 -3.13018 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004821 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.133175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.785625 -1.684647 2.319696 2 6 0 -0.025615 -0.846559 1.899177 3 8 0 1.307667 -0.997677 2.129530 4 6 0 2.256038 0.029229 1.795038 5 6 0 6.136907 0.031553 2.275730 6 6 0 4.745403 0.538651 1.883412 7 6 0 3.637260 -0.478280 2.186361 8 6 0 -0.477403 0.370247 1.112721 9 1 0 -1.562191 0.326303 1.015124 10 1 0 -0.197839 1.302065 1.616599 11 1 0 -0.024652 0.388162 0.114958 12 1 0 2.015699 0.951984 2.339738 13 1 0 2.217008 0.248744 0.719962 14 1 0 3.829654 -1.417178 1.651640 15 1 0 3.630319 -0.722510 3.256154 16 1 0 4.536323 1.478143 2.414527 17 1 0 4.735241 0.784386 0.811964 18 1 0 6.908875 0.775340 2.049720 19 1 0 6.189394 -0.189783 3.348412 20 1 0 6.389920 -0.888171 1.734869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206997 0.000000 3 O 2.211326 1.361448 0.000000 4 C 3.530489 2.446179 1.437300 0.000000 5 C 7.132231 6.236149 4.939863 3.910526 0.000000 6 C 5.977095 4.968065 3.773448 2.542491 1.532104 7 C 4.586394 3.692527 2.387468 1.522653 2.552675 8 C 2.402993 1.517644 2.468115 2.837878 6.724314 9 H 2.519698 2.125611 3.351255 3.908375 7.807183 10 H 3.124145 2.173959 2.796151 2.770102 6.494432 11 H 3.120334 2.169787 2.784623 2.855355 6.539183 12 H 3.847030 2.756051 2.084869 1.098151 4.223226 13 H 3.913177 2.760362 2.089821 1.097953 4.222936 14 H 4.671043 3.905123 2.600919 2.142178 2.794946 15 H 4.615542 3.901619 2.596095 2.142106 2.795143 16 H 6.191556 5.145980 4.078618 2.771789 2.161887 17 H 6.232924 5.148570 4.081666 2.771849 2.161952 18 H 8.082683 7.123228 5.875670 4.719156 1.095553 19 H 7.207202 6.415448 5.096040 4.234646 1.096536 20 H 7.243262 6.417774 5.098729 4.234881 1.096558 6 7 8 9 10 6 C 0.000000 7 C 1.534245 0.000000 8 C 5.282048 4.336260 0.000000 9 H 6.370617 5.390124 1.090056 0.000000 10 H 5.008955 4.266408 1.095598 1.781949 0.000000 11 H 5.089548 4.295466 1.095826 1.782737 1.766392 12 H 2.798278 2.167634 2.838934 3.866184 2.354832 13 H 2.798293 2.167027 2.725596 3.791501 2.782971 14 H 2.171999 1.097484 4.694259 5.702357 4.859651 15 H 2.172178 1.097339 4.760442 5.751903 4.630533 16 H 1.099292 2.165171 5.297129 6.362149 4.804163 17 H 1.099314 2.165378 5.237712 6.317339 5.025008 18 H 2.182726 3.506238 7.456485 8.545817 7.139357 19 H 2.182189 2.819039 7.053944 8.111575 6.783917 20 H 2.182274 2.819396 7.009337 8.076450 6.943319 11 12 13 14 15 11 H 0.000000 12 H 3.070924 0.000000 13 H 2.326050 1.777286 0.000000 14 H 4.525077 3.062163 2.498790 0.000000 15 H 4.945657 2.500149 3.061545 1.759762 0.000000 16 H 5.222889 2.576040 3.124451 3.076404 2.524292 17 H 4.826945 3.123795 2.576213 2.524288 3.076631 18 H 7.208815 4.904945 4.905015 3.800948 3.801048 19 H 7.028771 4.443060 4.783399 3.154981 2.615563 20 H 6.737943 4.783915 4.442500 2.615671 3.155495 16 17 18 19 20 16 H 0.000000 17 H 1.757577 0.000000 18 H 2.501204 2.501361 0.000000 19 H 2.527204 3.081743 1.770796 0.000000 20 H 3.081752 2.527284 1.770795 1.769598 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6412856 0.7083692 0.6534485 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9908334164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000094 0.000349 -0.000083 Rot= 1.000000 -0.000097 -0.000012 -0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322740117 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000088022 -0.000507719 -0.000850401 2 6 -0.000075569 0.000529932 0.000775253 3 8 -0.000108864 0.000320300 0.000858916 4 6 0.000094579 -0.000345215 -0.000785767 5 6 -0.000000349 0.000000239 0.000000024 6 6 -0.000000101 -0.000000021 0.000000202 7 6 -0.000000457 -0.000000728 0.000001692 8 6 0.000001070 0.000001683 0.000000842 9 1 -0.000000215 -0.000000159 0.000000160 10 1 -0.000000098 -0.000000238 -0.000001647 11 1 0.000000408 -0.000001177 0.000000302 12 1 0.000000561 0.000001854 -0.000000384 13 1 0.000000895 0.000000847 0.000000760 14 1 -0.000000198 -0.000000013 0.000000138 15 1 0.000000327 0.000000107 -0.000000281 16 1 -0.000000131 0.000000130 -0.000000161 17 1 0.000000247 -0.000000055 -0.000000206 18 1 -0.000000094 0.000000095 0.000000108 19 1 -0.000000219 0.000000290 0.000000127 20 1 0.000000186 -0.000000150 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858916 RMS 0.000240625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224784 RMS 0.000163574 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.91D-08 DEPred=-4.13D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 5.21D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00101 0.00229 0.00245 0.00274 0.00410 Eigenvalues --- 0.03402 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05184 0.05421 0.05470 0.05830 0.06384 Eigenvalues --- 0.06590 0.07970 0.08295 0.10733 0.11144 Eigenvalues --- 0.12830 0.13823 0.13933 0.14518 0.15019 Eigenvalues --- 0.15462 0.16058 0.16596 0.17763 0.20174 Eigenvalues --- 0.20839 0.21941 0.24505 0.28509 0.29205 Eigenvalues --- 0.29724 0.31576 0.33092 0.33852 0.34305 Eigenvalues --- 0.34580 0.34687 0.34807 0.34820 0.34872 Eigenvalues --- 0.34900 0.35012 0.35065 0.35100 0.35561 Eigenvalues --- 0.36947 0.49279 0.900781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.61147316D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81611 0.18389 Iteration 1 RMS(Cart)= 0.00019484 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 R2 2.57276 0.00000 -0.00000 0.00001 0.00001 2.57277 R3 2.86793 -0.00000 0.00000 -0.00000 0.00000 2.86793 R4 2.71610 0.00000 -0.00001 0.00001 -0.00000 2.71610 R5 2.87740 -0.00000 0.00000 0.00000 0.00000 2.87740 R6 2.07521 0.00000 0.00000 0.00000 0.00001 2.07521 R7 2.07483 -0.00000 -0.00000 -0.00000 -0.00000 2.07483 R8 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R9 2.07029 -0.00000 -0.00000 -0.00000 -0.00000 2.07029 R10 2.07215 -0.00000 -0.00000 -0.00000 -0.00000 2.07215 R11 2.07219 0.00000 0.00000 0.00000 0.00000 2.07219 R12 2.89930 -0.00000 0.00000 0.00000 0.00000 2.89930 R13 2.07736 0.00000 0.00000 -0.00000 0.00000 2.07736 R14 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R15 2.07395 0.00000 -0.00000 0.00000 0.00000 2.07395 R16 2.07367 -0.00000 0.00000 -0.00000 -0.00000 2.07367 R17 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R18 2.07038 -0.00000 -0.00000 -0.00000 -0.00001 2.07037 R19 2.07081 -0.00000 0.00000 -0.00000 0.00000 2.07081 A1 2.07216 0.00000 0.00001 -0.00001 0.00000 2.07217 A2 2.15294 -0.00000 -0.00004 0.00004 0.00001 2.15294 A3 2.05806 -0.00000 0.00002 -0.00003 -0.00001 2.05805 A4 2.12645 -0.00000 0.00006 -0.00006 -0.00001 2.12644 A5 1.87611 -0.00000 0.00000 -0.00001 -0.00001 1.87611 A6 1.91826 0.00000 -0.00002 0.00002 0.00000 1.91826 A7 1.92545 0.00000 0.00001 0.00001 0.00002 1.92547 A8 1.92957 0.00000 -0.00000 0.00000 -0.00000 1.92957 A9 1.92893 -0.00000 0.00000 -0.00001 -0.00001 1.92893 A10 1.88589 -0.00000 0.00000 -0.00001 -0.00001 1.88588 A11 1.94168 -0.00000 -0.00000 -0.00000 -0.00000 1.94168 A12 1.93990 -0.00000 -0.00000 -0.00000 -0.00000 1.93990 A13 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 A14 1.88086 0.00000 0.00000 -0.00000 0.00000 1.88086 A15 1.88083 -0.00000 0.00000 -0.00000 0.00000 1.88083 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96714 0.00000 -0.00000 0.00000 0.00000 1.96714 A18 1.90911 0.00000 -0.00000 0.00000 0.00000 1.90911 A19 1.90917 -0.00000 0.00000 -0.00000 -0.00000 1.90917 A20 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A21 1.91128 0.00000 0.00000 0.00000 0.00000 1.91128 A22 1.85261 0.00000 0.00000 -0.00000 -0.00000 1.85261 A23 1.96440 -0.00000 -0.00000 -0.00001 -0.00001 1.96439 A24 1.89542 0.00000 -0.00000 -0.00000 -0.00000 1.89541 A25 1.89546 0.00000 -0.00000 0.00001 0.00001 1.89547 A26 1.92220 0.00000 -0.00000 0.00000 0.00000 1.92220 A27 1.92260 0.00000 0.00000 -0.00000 0.00000 1.92260 A28 1.86053 -0.00000 0.00000 -0.00000 0.00000 1.86053 A29 1.88633 -0.00000 -0.00001 0.00001 -0.00000 1.88633 A30 1.94725 0.00000 0.00005 -0.00000 0.00005 1.94730 A31 1.94116 -0.00000 -0.00003 -0.00002 -0.00005 1.94111 A32 1.90647 -0.00000 0.00002 -0.00000 0.00002 1.90648 A33 1.90742 0.00000 -0.00002 0.00000 -0.00001 1.90740 A34 1.87489 -0.00000 -0.00001 0.00001 -0.00000 1.87489 D1 -3.01593 -0.00122 -0.00000 0.00000 -0.00000 -3.01593 D2 0.13361 -0.00076 0.00003 0.00001 0.00004 0.13365 D3 -0.00119 0.00024 0.00031 0.00004 0.00035 -0.00085 D4 2.09510 0.00024 0.00035 0.00004 0.00040 2.09550 D5 -2.09498 0.00024 0.00036 0.00004 0.00039 -2.09459 D6 3.13206 -0.00024 0.00028 0.00003 0.00031 3.13236 D7 -1.05483 -0.00024 0.00032 0.00003 0.00035 -1.05448 D8 1.03827 -0.00024 0.00033 0.00003 0.00035 1.03862 D9 -3.14066 0.00000 0.00029 -0.00006 0.00023 -3.14043 D10 1.04155 0.00000 0.00030 -0.00006 0.00023 1.04178 D11 -1.03627 -0.00000 0.00030 -0.00007 0.00023 -1.03604 D12 -3.13668 -0.00000 0.00002 -0.00001 0.00002 -3.13666 D13 1.01356 0.00000 0.00002 -0.00000 0.00002 1.01358 D14 -1.00320 -0.00000 0.00003 -0.00001 0.00002 -1.00318 D15 -1.04287 0.00000 0.00000 0.00001 0.00002 -1.04286 D16 3.10736 0.00000 0.00000 0.00002 0.00002 3.10739 D17 1.09061 0.00000 0.00000 0.00002 0.00002 1.09063 D18 1.04432 -0.00000 0.00001 -0.00001 -0.00000 1.04432 D19 -1.08862 -0.00000 0.00001 -0.00000 0.00000 -1.08862 D20 -3.10538 -0.00000 0.00001 -0.00001 0.00000 -3.10538 D21 -3.14128 0.00000 -0.00000 0.00001 0.00001 -3.14127 D22 -1.01104 0.00000 -0.00000 0.00001 0.00001 -1.01103 D23 1.01129 -0.00000 -0.00000 0.00001 0.00001 1.01129 D24 -1.04521 0.00000 -0.00000 0.00001 0.00001 -1.04520 D25 1.08503 -0.00000 -0.00000 0.00001 0.00001 1.08504 D26 3.10736 -0.00000 -0.00000 0.00001 0.00001 3.10736 D27 1.04580 0.00000 -0.00000 0.00001 0.00001 1.04581 D28 -3.10714 0.00000 -0.00000 0.00001 0.00001 -3.10713 D29 -1.08481 -0.00000 -0.00000 0.00001 0.00001 -1.08481 D30 -3.14153 0.00000 -0.00001 0.00002 0.00001 -3.14152 D31 -1.02378 -0.00000 -0.00001 0.00001 0.00000 -1.02378 D32 1.02357 -0.00000 -0.00001 0.00001 0.00000 1.02357 D33 1.01250 0.00000 -0.00001 0.00002 0.00001 1.01251 D34 3.13024 -0.00000 -0.00001 0.00001 -0.00000 3.13024 D35 -1.10559 -0.00000 -0.00001 0.00001 0.00000 -1.10559 D36 -1.01210 0.00000 -0.00001 0.00002 0.00001 -1.01209 D37 1.10565 -0.00000 -0.00001 0.00001 0.00000 1.10565 D38 -3.13018 -0.00000 -0.00001 0.00001 0.00000 -3.13018 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-8.720561D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.207 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3614 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5227 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R7 R(4,13) 1.098 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.7261 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.3543 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.9179 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.8365 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.4932 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.9081 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.32 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.556 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5198 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0533 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2501 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1479 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1534 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7654 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7638 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5875 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7087 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3837 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3875 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4933 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5081 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1467 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5516 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5993 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6021 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1342 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1568 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6006 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.0789 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.5692 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.22 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.2325 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.287 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.423 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -172.8 -DE/DX = -0.0012 ! ! D2 D(8,2,3,4) 7.6552 -DE/DX = -0.0008 ! ! D3 D(1,2,8,9) -0.0685 -DE/DX = 0.0002 ! ! D4 D(1,2,8,10) 120.0405 -DE/DX = 0.0002 ! ! D5 D(1,2,8,11) -120.0338 -DE/DX = 0.0002 ! ! D6 D(3,2,8,9) 179.4536 -DE/DX = -0.0002 ! ! D7 D(3,2,8,10) -60.4374 -DE/DX = -0.0002 ! ! D8 D(3,2,8,11) 59.4883 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) -179.9465 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.6764 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.3741 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.7186 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0726 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.479 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7523 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0389 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4872 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8352 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3736 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9253 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9821 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9284 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9425 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.886 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1677 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0386 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9201 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0261 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1553 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9962 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6584 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6464 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0119 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3497 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3455 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9888 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3489 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466686 RMS(Int)= 0.00408302 Iteration 2 RMS(Cart)= 0.00015087 RMS(Int)= 0.00408099 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00408099 Iteration 1 RMS(Cart)= 0.00563172 RMS(Int)= 0.00156669 Iteration 2 RMS(Cart)= 0.00216222 RMS(Int)= 0.00174210 Iteration 3 RMS(Cart)= 0.00082999 RMS(Int)= 0.00188841 Iteration 4 RMS(Cart)= 0.00031859 RMS(Int)= 0.00195331 Iteration 5 RMS(Cart)= 0.00012229 RMS(Int)= 0.00197935 Iteration 6 RMS(Cart)= 0.00004694 RMS(Int)= 0.00198950 Iteration 7 RMS(Cart)= 0.00001802 RMS(Int)= 0.00199342 Iteration 8 RMS(Cart)= 0.00000692 RMS(Int)= 0.00199493 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199551 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199573 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.789986 -1.653788 2.368013 2 6 0 -0.025987 -0.843416 1.902580 3 8 0 1.308107 -0.998029 2.125831 4 6 0 2.255123 0.034568 1.805292 5 6 0 6.137686 0.029586 2.272078 6 6 0 4.744709 0.542943 1.893350 7 6 0 3.637810 -0.479193 2.183069 8 6 0 -0.476330 0.358958 1.093396 9 1 0 -1.563198 0.326910 1.016274 10 1 0 -0.175754 1.299520 1.568172 11 1 0 -0.041532 0.345503 0.087565 12 1 0 2.016606 0.947978 2.366326 13 1 0 2.212225 0.272174 0.734207 14 1 0 3.828429 -1.408907 1.631896 15 1 0 3.634736 -0.741436 3.248617 16 1 0 4.537389 1.473307 2.440987 17 1 0 4.730674 0.806718 0.826232 18 1 0 6.908725 0.777251 2.055890 19 1 0 6.194046 -0.209811 3.340689 20 1 0 6.388905 -0.880836 1.714868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207072 0.000000 3 O 2.211485 1.361453 0.000000 4 C 3.527023 2.446178 1.437304 0.000000 5 C 7.129908 6.236147 4.939860 3.910525 0.000000 6 C 5.973590 4.968060 3.773443 2.542486 1.532108 7 C 4.584676 3.692525 2.387463 1.522658 2.552677 8 C 2.402951 1.517660 2.468107 2.841278 6.726290 9 H 2.519568 2.125611 3.351265 3.909935 7.808269 10 H 3.120746 2.174036 2.791337 2.750544 6.478252 11 H 3.123747 2.169804 2.789468 2.884769 6.561603 12 H 3.827028 2.756146 2.084887 1.098165 4.223225 13 H 3.923254 2.760296 2.089848 1.097961 4.222930 14 H 4.683117 3.905070 2.600925 2.142190 2.794953 15 H 4.602827 3.901681 2.596091 2.142126 2.795150 16 H 6.177781 5.146018 4.078614 2.771789 2.161900 17 H 6.237697 5.148524 4.081671 2.771845 2.161964 18 H 8.079451 7.123223 5.875665 4.719151 1.095556 19 H 7.197768 6.415483 5.096034 4.234652 1.096547 20 H 7.249864 6.417748 5.098738 4.234890 1.096568 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.285170 4.337744 0.000000 9 H 6.372254 5.390890 1.090073 0.000000 10 H 4.988898 4.252668 1.095634 1.782011 0.000000 11 H 5.119369 4.313793 1.095868 1.782783 1.766455 12 H 2.798269 2.167649 2.860423 3.875998 2.359464 13 H 2.798286 2.167036 2.713830 3.786341 2.730088 14 H 2.172014 1.097495 4.684685 5.697516 4.834575 15 H 2.172192 1.097349 4.770399 5.757017 4.637805 16 H 1.099303 2.165184 5.309911 6.368768 4.796429 17 H 1.099325 2.165392 5.233045 6.314995 4.986619 18 H 2.182725 3.506239 7.459249 8.547345 7.120427 19 H 2.182202 2.819041 7.061709 8.115776 6.781906 20 H 2.182288 2.819407 7.003911 8.073576 6.918831 11 12 13 14 15 11 H 0.000000 12 H 3.129162 0.000000 13 H 2.345835 1.777298 0.000000 14 H 4.521007 3.062188 2.498798 0.000000 15 H 4.968766 2.500181 3.061568 1.759779 0.000000 16 H 5.270394 2.576023 3.124453 3.076428 2.524309 17 H 4.851010 3.123782 2.576197 2.524309 3.076655 18 H 7.236490 4.904932 4.905004 3.800959 3.801054 19 H 7.055042 4.443070 4.783404 3.154988 2.615563 20 H 6.745557 4.783928 4.442498 2.615680 3.155514 16 17 18 19 20 16 H 0.000000 17 H 1.757594 0.000000 18 H 2.501205 2.501367 0.000000 19 H 2.527224 3.081765 1.770809 0.000000 20 H 3.081777 2.527299 1.770809 1.769615 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6364409 0.7082793 0.6536517 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9791389889 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001445 -0.022891 0.004916 Rot= 0.999987 0.005041 -0.000248 0.000942 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322546569 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000219273 -0.001426629 -0.002390472 2 6 -0.000463890 0.002716275 0.004154195 3 8 0.000020026 -0.000071512 0.000673642 4 6 0.000139057 -0.000633970 -0.001567613 5 6 0.000001064 -0.000000239 0.000008078 6 6 -0.000001607 0.000004252 -0.000003489 7 6 -0.000000838 0.000012866 0.000020355 8 6 0.000127795 -0.000558471 -0.000900604 9 1 0.000007759 -0.000010011 -0.000046355 10 1 -0.000020345 -0.000160844 0.000076604 11 1 0.000047643 0.000109926 -0.000069762 12 1 -0.000132363 -0.000070807 0.000085482 13 1 0.000064099 0.000091835 -0.000013214 14 1 0.000000408 0.000003791 -0.000009616 15 1 -0.000008230 -0.000001822 -0.000015874 16 1 0.000003058 -0.000008263 -0.000002616 17 1 -0.000000111 -0.000000814 0.000006196 18 1 -0.000000386 -0.000002161 0.000000832 19 1 -0.000001336 0.000002180 -0.000007960 20 1 -0.000001077 0.000004419 0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154195 RMS 0.000787647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571359 RMS 0.000386939 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.00229 0.00245 0.00274 0.00410 Eigenvalues --- 0.03403 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05184 0.05421 0.05470 0.05830 0.06384 Eigenvalues --- 0.06590 0.07970 0.08295 0.10733 0.11143 Eigenvalues --- 0.12830 0.13822 0.13932 0.14518 0.15019 Eigenvalues --- 0.15463 0.16058 0.16596 0.17763 0.20186 Eigenvalues --- 0.20837 0.21945 0.24510 0.28509 0.29206 Eigenvalues --- 0.29724 0.31577 0.33092 0.33859 0.34305 Eigenvalues --- 0.34581 0.34686 0.34807 0.34820 0.34872 Eigenvalues --- 0.34902 0.35012 0.35067 0.35101 0.35561 Eigenvalues --- 0.36948 0.49279 0.900781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.17090698D-05 EMin= 1.00676395D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00754341 RMS(Int)= 0.00005040 Iteration 2 RMS(Cart)= 0.00009823 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001922 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28104 -0.00010 0.00000 -0.00024 -0.00024 2.28079 R2 2.57277 0.00002 0.00000 0.00034 0.00034 2.57312 R3 2.86796 -0.00004 0.00000 -0.00003 -0.00003 2.86793 R4 2.71611 -0.00006 0.00000 0.00009 0.00009 2.71620 R5 2.87741 -0.00001 0.00000 -0.00007 -0.00007 2.87734 R6 2.07523 0.00001 0.00000 0.00005 0.00005 2.07528 R7 2.07485 0.00003 0.00000 0.00003 0.00003 2.07488 R8 2.89526 -0.00000 0.00000 -0.00002 -0.00002 2.89525 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07030 R10 2.07217 -0.00001 0.00000 -0.00003 -0.00003 2.07215 R11 2.07221 -0.00000 0.00000 -0.00001 -0.00001 2.07220 R12 2.89931 -0.00000 0.00000 -0.00001 -0.00001 2.89930 R13 2.07738 -0.00001 0.00000 -0.00003 -0.00003 2.07735 R14 2.07742 -0.00001 0.00000 -0.00001 -0.00001 2.07741 R15 2.07397 0.00000 0.00000 0.00005 0.00005 2.07401 R16 2.07369 -0.00002 0.00000 -0.00007 -0.00007 2.07362 R17 2.05994 -0.00000 0.00000 -0.00001 -0.00001 2.05993 R18 2.07045 -0.00011 0.00000 -0.00005 -0.00005 2.07040 R19 2.07089 0.00008 0.00000 -0.00004 -0.00004 2.07085 A1 2.07230 0.00019 0.00000 0.00084 0.00074 2.07304 A2 2.15275 0.00008 0.00000 0.00040 0.00029 2.15304 A3 2.05802 -0.00024 0.00000 -0.00086 -0.00096 2.05706 A4 2.12643 -0.00036 0.00000 -0.00157 -0.00157 2.12487 A5 1.87610 0.00004 0.00000 0.00015 0.00015 1.87625 A6 1.91826 -0.00018 0.00000 -0.00159 -0.00159 1.91668 A7 1.92547 0.00011 0.00000 0.00116 0.00116 1.92663 A8 1.92957 0.00007 0.00000 0.00027 0.00027 1.92984 A9 1.92893 -0.00005 0.00000 -0.00014 -0.00014 1.92879 A10 1.88588 0.00000 0.00000 0.00014 0.00014 1.88602 A11 1.94167 0.00000 0.00000 0.00002 0.00002 1.94169 A12 1.93990 -0.00000 0.00000 -0.00003 -0.00003 1.93987 A13 1.94000 -0.00000 0.00000 0.00000 0.00000 1.94000 A14 1.88086 -0.00000 0.00000 0.00001 0.00001 1.88087 A15 1.88084 -0.00000 0.00000 -0.00000 -0.00000 1.88083 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96713 0.00000 0.00000 -0.00001 -0.00001 1.96712 A18 1.90911 -0.00000 0.00000 -0.00002 -0.00002 1.90909 A19 1.90917 0.00000 0.00000 0.00001 0.00001 1.90918 A20 1.91102 -0.00000 0.00000 -0.00004 -0.00004 1.91098 A21 1.91128 0.00000 0.00000 0.00006 0.00006 1.91134 A22 1.85261 0.00000 0.00000 0.00001 0.00001 1.85262 A23 1.96438 0.00001 0.00000 0.00007 0.00007 1.96445 A24 1.89542 -0.00000 0.00000 -0.00008 -0.00008 1.89533 A25 1.89547 -0.00001 0.00000 -0.00001 -0.00001 1.89547 A26 1.92221 -0.00000 0.00000 -0.00011 -0.00011 1.92209 A27 1.92260 0.00000 0.00000 0.00011 0.00011 1.92272 A28 1.86053 0.00000 0.00000 0.00002 0.00002 1.86055 A29 1.88630 0.00004 0.00000 0.00041 0.00041 1.88671 A30 1.94730 -0.00024 0.00000 0.00020 0.00020 1.94750 A31 1.94112 0.00017 0.00000 -0.00088 -0.00088 1.94023 A32 1.90650 0.00005 0.00000 -0.00066 -0.00066 1.90583 A33 1.90741 -0.00004 0.00000 0.00084 0.00084 1.90826 A34 1.87489 0.00002 0.00000 0.00010 0.00010 1.87498 D1 -2.95310 -0.00257 0.00000 0.00000 -0.00000 -2.95310 D2 0.17280 -0.00065 0.00000 0.02617 0.02617 0.19896 D3 -0.01328 0.00100 0.00000 0.00159 0.00159 -0.01169 D4 2.08306 0.00094 0.00000 0.00116 0.00116 2.08423 D5 -2.10702 0.00092 0.00000 0.00082 0.00082 -2.10620 D6 -3.13839 -0.00102 0.00000 -0.02587 -0.02587 3.11892 D7 -1.04205 -0.00108 0.00000 -0.02630 -0.02630 -1.06835 D8 1.05105 -0.00110 0.00000 -0.02664 -0.02664 1.02441 D9 -3.14043 0.00001 0.00000 -0.00883 -0.00883 3.13393 D10 1.04179 -0.00000 0.00000 -0.00833 -0.00833 1.03345 D11 -1.03604 0.00004 0.00000 -0.00823 -0.00823 -1.04427 D12 -3.13666 0.00010 0.00000 0.00151 0.00151 -3.13516 D13 1.01358 0.00010 0.00000 0.00167 0.00167 1.01525 D14 -1.00318 0.00010 0.00000 0.00169 0.00169 -1.00149 D15 -1.04286 -0.00005 0.00000 -0.00017 -0.00017 -1.04303 D16 3.10739 -0.00005 0.00000 -0.00001 -0.00001 3.10737 D17 1.09062 -0.00005 0.00000 0.00001 0.00001 1.09064 D18 1.04432 -0.00003 0.00000 0.00009 0.00009 1.04441 D19 -1.08862 -0.00003 0.00000 0.00025 0.00025 -1.08837 D20 -3.10538 -0.00003 0.00000 0.00027 0.00027 -3.10511 D21 -3.14127 0.00000 0.00000 0.00012 0.00012 -3.14115 D22 -1.01103 -0.00000 0.00000 0.00004 0.00004 -1.01099 D23 1.01130 -0.00000 0.00000 0.00005 0.00005 1.01135 D24 -1.04520 0.00000 0.00000 0.00012 0.00012 -1.04508 D25 1.08504 -0.00000 0.00000 0.00004 0.00004 1.08507 D26 3.10736 -0.00000 0.00000 0.00005 0.00005 3.10741 D27 1.04581 0.00000 0.00000 0.00011 0.00011 1.04593 D28 -3.10713 -0.00000 0.00000 0.00003 0.00003 -3.10710 D29 -1.08481 -0.00000 0.00000 0.00004 0.00004 -1.08476 D30 -3.14152 -0.00000 0.00000 0.00017 0.00017 -3.14135 D31 -1.02378 -0.00000 0.00000 0.00002 0.00002 -1.02376 D32 1.02357 -0.00000 0.00000 0.00005 0.00005 1.02362 D33 1.01251 -0.00000 0.00000 0.00023 0.00023 1.01274 D34 3.13024 -0.00000 0.00000 0.00009 0.00009 3.13033 D35 -1.10558 0.00000 0.00000 0.00012 0.00012 -1.10547 D36 -1.01209 -0.00000 0.00000 0.00021 0.00021 -1.01188 D37 1.10565 -0.00000 0.00000 0.00007 0.00007 1.10571 D38 -3.13018 0.00000 0.00000 0.00009 0.00009 -3.13009 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.027748 0.001800 NO RMS Displacement 0.007546 0.001200 NO Predicted change in Energy=-3.595929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.791835 -1.647059 2.377867 2 6 0 -0.027549 -0.835919 1.914581 3 8 0 1.307720 -0.997639 2.126598 4 6 0 2.254689 0.035587 1.807737 5 6 0 6.137792 0.028613 2.269840 6 6 0 4.744367 0.543724 1.895203 7 6 0 3.637824 -0.479723 2.181604 8 6 0 -0.475399 0.356934 1.090095 9 1 0 -1.561207 0.318980 1.001590 10 1 0 -0.185100 1.303272 1.559698 11 1 0 -0.028877 0.336460 0.089555 12 1 0 2.016406 0.946399 2.373125 13 1 0 2.210647 0.277847 0.737723 14 1 0 3.827869 -1.406877 1.625889 15 1 0 3.635948 -0.746889 3.245894 16 1 0 4.537738 1.471507 2.447429 17 1 0 4.729024 0.812469 0.829351 18 1 0 6.908577 0.777283 2.056254 19 1 0 6.195400 -0.215792 3.337234 20 1 0 6.388349 -0.879175 1.708064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206944 0.000000 3 O 2.212016 1.361635 0.000000 4 C 3.526706 2.445312 1.437351 0.000000 5 C 7.130166 6.235788 4.939969 3.910508 0.000000 6 C 5.973443 4.967390 3.773577 2.542508 1.532098 7 C 4.585092 3.692307 2.387602 1.522623 2.552651 8 C 2.403013 1.517644 2.467533 2.841067 6.725614 9 H 2.520194 2.125900 3.351100 3.910403 7.808159 10 H 3.121214 2.174144 2.800729 2.760638 6.489069 11 H 3.122951 2.169146 2.777742 2.873560 6.547992 12 H 3.822599 2.750395 2.083818 1.098190 4.223602 13 H 3.925587 2.763149 2.090721 1.097979 4.222791 14 H 4.686665 3.908144 2.601795 2.142118 2.794825 15 H 4.600982 3.898914 2.595447 2.142064 2.795229 16 H 6.175325 5.142955 4.078312 2.771891 2.161863 17 H 6.239155 5.149747 4.082236 2.771843 2.161958 18 H 8.079432 7.122664 5.875789 4.719168 1.095553 19 H 7.196553 6.413548 5.095718 4.234590 1.096532 20 H 7.252125 6.419366 5.099214 4.234839 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534244 0.000000 8 C 5.284794 4.337049 0.000000 9 H 6.372544 5.390759 1.090069 0.000000 10 H 4.998912 4.263870 1.095607 1.781568 0.000000 11 H 5.107560 4.299711 1.095847 1.783297 1.766479 12 H 2.798629 2.167833 2.864041 3.882535 2.373953 13 H 2.798247 2.166919 2.710215 3.781296 2.732535 14 H 2.171944 1.097521 4.681477 5.693020 4.842852 15 H 2.172243 1.097312 4.771694 5.760503 4.652615 16 H 1.099286 2.165134 5.311890 6.373060 4.808490 17 H 1.099318 2.165425 5.230824 6.311909 4.992285 18 H 2.182727 3.506223 7.458771 8.547491 7.130462 19 H 2.182159 2.818925 7.062381 8.118262 6.795438 20 H 2.182278 2.819431 7.001492 8.070323 6.927865 11 12 13 14 15 11 H 0.000000 12 H 3.125683 0.000000 13 H 2.332171 1.777422 0.000000 14 H 4.502670 3.062298 2.498508 0.000000 15 H 4.956516 2.500373 3.061451 1.759783 0.000000 16 H 5.263256 2.576504 3.124623 3.076351 2.524292 17 H 4.838543 3.124015 2.576128 2.524292 3.076701 18 H 7.224299 4.905338 4.904947 3.800859 3.801111 19 H 7.042302 4.443443 4.783241 3.154773 2.615570 20 H 6.728902 4.784235 4.442235 2.615583 3.155651 16 17 18 19 20 16 H 0.000000 17 H 1.757582 0.000000 18 H 2.501168 2.501396 0.000000 19 H 2.527167 3.081730 1.770799 0.000000 20 H 3.081740 2.527282 1.770798 1.769605 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6368245 0.7082877 0.6537362 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9867342500 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002020 -0.003687 0.004137 Rot= 0.999999 0.001218 -0.000244 0.000349 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322582547 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000131687 -0.000834342 -0.001259492 2 6 -0.000107374 0.000919536 0.001134473 3 8 -0.000167089 0.000374923 0.001351661 4 6 0.000106800 -0.000474754 -0.001217077 5 6 0.000002547 -0.000000728 0.000000990 6 6 -0.000002592 0.000002385 -0.000001205 7 6 -0.000002586 -0.000003955 -0.000000890 8 6 0.000033382 0.000002240 -0.000007151 9 1 0.000000339 0.000002567 -0.000002267 10 1 0.000003904 0.000000630 0.000004165 11 1 0.000003453 0.000001263 0.000000527 12 1 0.000001849 0.000004727 -0.000003372 13 1 -0.000004039 0.000004674 -0.000001559 14 1 0.000000386 -0.000000231 0.000000878 15 1 -0.000000594 0.000001826 -0.000001628 16 1 -0.000000619 -0.000000119 -0.000000280 17 1 -0.000001420 -0.000000311 0.000000834 18 1 0.000000199 -0.000000107 0.000000199 19 1 0.000001289 -0.000000396 0.000000526 20 1 0.000000477 0.000000172 0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351661 RMS 0.000368755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869818 RMS 0.000250204 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-05 DEPred=-3.60D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 1.1852D+00 1.6416D-01 Trust test= 1.00D+00 RLast= 5.47D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00229 0.00245 0.00274 0.00410 Eigenvalues --- 0.03409 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05184 0.05421 0.05470 0.05830 0.06383 Eigenvalues --- 0.06591 0.07970 0.08295 0.10734 0.11145 Eigenvalues --- 0.12830 0.13819 0.13935 0.14518 0.15018 Eigenvalues --- 0.15461 0.16055 0.16596 0.17763 0.20172 Eigenvalues --- 0.20839 0.21941 0.24503 0.28486 0.29200 Eigenvalues --- 0.29712 0.31575 0.33086 0.33847 0.34304 Eigenvalues --- 0.34580 0.34687 0.34807 0.34820 0.34871 Eigenvalues --- 0.34899 0.35012 0.35065 0.35101 0.35561 Eigenvalues --- 0.36947 0.49209 0.900751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.88381033D-08 EMin= 1.00828789D-03 Quartic linear search produced a step of 0.00325. Iteration 1 RMS(Cart)= 0.00040240 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28079 -0.00001 -0.00000 -0.00002 -0.00002 2.28077 R2 2.57312 -0.00003 0.00000 0.00004 0.00004 2.57316 R3 2.86793 -0.00000 -0.00000 -0.00002 -0.00002 2.86791 R4 2.71620 0.00000 0.00000 0.00004 0.00004 2.71624 R5 2.87734 -0.00000 -0.00000 -0.00000 -0.00000 2.87734 R6 2.07528 0.00000 0.00000 0.00001 0.00001 2.07528 R7 2.07488 0.00000 0.00000 -0.00001 -0.00001 2.07487 R8 2.89525 0.00001 -0.00000 0.00002 0.00002 2.89526 R9 2.07030 -0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07215 0.00000 -0.00000 0.00000 0.00000 2.07215 R11 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 R12 2.89930 -0.00000 -0.00000 0.00000 0.00000 2.89931 R13 2.07735 -0.00000 -0.00000 -0.00000 -0.00000 2.07735 R14 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 R15 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 R16 2.07362 -0.00000 -0.00000 -0.00001 -0.00001 2.07361 R17 2.05993 -0.00000 -0.00000 0.00000 0.00000 2.05994 R18 2.07040 0.00000 -0.00000 0.00000 0.00000 2.07040 R19 2.07085 0.00000 -0.00000 -0.00001 -0.00001 2.07084 A1 2.07304 -0.00000 0.00000 -0.00008 -0.00008 2.07296 A2 2.15304 0.00006 0.00000 0.00026 0.00026 2.15330 A3 2.05706 -0.00007 -0.00000 -0.00018 -0.00019 2.05687 A4 2.12487 -0.00011 -0.00001 -0.00030 -0.00030 2.12456 A5 1.87625 -0.00000 0.00000 -0.00002 -0.00002 1.87623 A6 1.91668 0.00000 -0.00001 0.00005 0.00005 1.91672 A7 1.92663 -0.00000 0.00000 0.00003 0.00004 1.92666 A8 1.92984 0.00000 0.00000 -0.00002 -0.00002 1.92982 A9 1.92879 0.00000 -0.00000 0.00000 -0.00000 1.92879 A10 1.88602 -0.00000 0.00000 -0.00005 -0.00005 1.88597 A11 1.94169 -0.00000 0.00000 -0.00000 -0.00000 1.94169 A12 1.93987 0.00000 -0.00000 0.00001 0.00001 1.93988 A13 1.94000 0.00000 0.00000 0.00000 0.00000 1.94000 A14 1.88087 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88083 -0.00000 -0.00000 -0.00000 -0.00000 1.88083 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96712 0.00000 -0.00000 0.00001 0.00001 1.96713 A18 1.90909 -0.00000 -0.00000 0.00000 0.00000 1.90909 A19 1.90918 0.00000 0.00000 0.00000 0.00000 1.90919 A20 1.91098 -0.00000 -0.00000 -0.00001 -0.00001 1.91097 A21 1.91134 -0.00000 0.00000 -0.00001 -0.00001 1.91133 A22 1.85262 0.00000 0.00000 -0.00000 -0.00000 1.85262 A23 1.96445 -0.00000 0.00000 -0.00001 -0.00001 1.96443 A24 1.89533 0.00000 -0.00000 0.00002 0.00002 1.89535 A25 1.89547 -0.00000 -0.00000 -0.00001 -0.00001 1.89546 A26 1.92209 0.00000 -0.00000 0.00001 0.00001 1.92210 A27 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92271 A28 1.86055 -0.00000 0.00000 0.00000 0.00000 1.86055 A29 1.88671 0.00001 0.00000 0.00009 0.00009 1.88680 A30 1.94750 -0.00001 0.00000 -0.00010 -0.00010 1.94740 A31 1.94023 -0.00000 -0.00000 0.00003 0.00002 1.94026 A32 1.90583 0.00000 -0.00000 -0.00002 -0.00002 1.90582 A33 1.90826 -0.00000 0.00000 0.00000 0.00001 1.90826 A34 1.87498 0.00000 0.00000 0.00000 0.00000 1.87498 D1 -2.95310 -0.00187 -0.00000 0.00000 0.00000 -2.95310 D2 0.19896 -0.00117 0.00009 -0.00009 -0.00000 0.19896 D3 -0.01169 0.00037 0.00001 -0.00030 -0.00030 -0.01198 D4 2.08423 0.00037 0.00000 -0.00033 -0.00032 2.08390 D5 -2.10620 0.00037 0.00000 -0.00038 -0.00037 -2.10657 D6 3.11892 -0.00037 -0.00008 -0.00021 -0.00030 3.11863 D7 -1.06835 -0.00037 -0.00009 -0.00024 -0.00032 -1.06867 D8 1.02441 -0.00037 -0.00009 -0.00028 -0.00037 1.02404 D9 3.13393 0.00000 -0.00003 0.00028 0.00025 3.13417 D10 1.03345 0.00000 -0.00003 0.00028 0.00025 1.03371 D11 -1.04427 0.00000 -0.00003 0.00028 0.00026 -1.04402 D12 -3.13516 -0.00000 0.00000 -0.00000 0.00000 -3.13516 D13 1.01525 -0.00000 0.00001 -0.00002 -0.00002 1.01523 D14 -1.00149 -0.00000 0.00001 -0.00003 -0.00003 -1.00152 D15 -1.04303 0.00000 -0.00000 0.00004 0.00004 -1.04300 D16 3.10737 0.00000 -0.00000 0.00002 0.00002 3.10739 D17 1.09064 0.00000 0.00000 0.00001 0.00001 1.09064 D18 1.04441 -0.00000 0.00000 -0.00003 -0.00003 1.04438 D19 -1.08837 -0.00000 0.00000 -0.00005 -0.00005 -1.08842 D20 -3.10511 -0.00000 0.00000 -0.00006 -0.00006 -3.10517 D21 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D22 -1.01099 -0.00000 0.00000 0.00000 0.00000 -1.01099 D23 1.01135 0.00000 0.00000 0.00000 0.00000 1.01135 D24 -1.04508 -0.00000 0.00000 0.00000 0.00000 -1.04508 D25 1.08507 -0.00000 0.00000 0.00000 0.00000 1.08508 D26 3.10741 0.00000 0.00000 0.00001 0.00001 3.10742 D27 1.04593 -0.00000 0.00000 0.00001 0.00001 1.04593 D28 -3.10710 0.00000 0.00000 0.00001 0.00001 -3.10709 D29 -1.08476 0.00000 0.00000 0.00001 0.00001 -1.08476 D30 -3.14135 -0.00000 0.00000 0.00001 0.00002 -3.14134 D31 -1.02376 0.00000 0.00000 0.00004 0.00004 -1.02372 D32 1.02362 0.00000 0.00000 0.00004 0.00004 1.02366 D33 1.01274 -0.00000 0.00000 0.00001 0.00001 1.01275 D34 3.13033 -0.00000 0.00000 0.00003 0.00003 3.13036 D35 -1.10547 0.00000 0.00000 0.00003 0.00003 -1.10544 D36 -1.01188 -0.00000 0.00000 0.00002 0.00002 -1.01186 D37 1.10571 0.00000 0.00000 0.00004 0.00004 1.10576 D38 -3.13009 0.00000 0.00000 0.00005 0.00005 -3.13004 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002046 0.001800 NO RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-3.292103D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.792027 -1.646972 2.377956 2 6 0 -0.027614 -0.835959 1.914685 3 8 0 1.307616 -0.997866 2.126948 4 6 0 2.254486 0.035453 1.807997 5 6 0 6.137655 0.028712 2.269617 6 6 0 4.744133 0.543736 1.895187 7 6 0 3.637689 -0.479793 2.181688 8 6 0 -0.474865 0.356953 1.089979 9 1 0 -1.560634 0.319242 1.000872 10 1 0 -0.184639 1.303195 1.559825 11 1 0 -0.027794 0.336477 0.089692 12 1 0 2.016250 0.946256 2.373425 13 1 0 2.210318 0.277775 0.738006 14 1 0 3.827731 -1.406930 1.625943 15 1 0 3.635950 -0.746964 3.245973 16 1 0 4.537506 1.471481 2.447475 17 1 0 4.728621 0.812523 0.829348 18 1 0 6.908354 0.777451 2.055959 19 1 0 6.195439 -0.215740 3.336992 20 1 0 6.388209 -0.879030 1.707766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206934 0.000000 3 O 2.211977 1.361656 0.000000 4 C 3.526563 2.445142 1.437373 0.000000 5 C 7.130228 6.235717 4.939990 3.910517 0.000000 6 C 5.973385 4.967243 3.773579 2.542497 1.532107 7 C 4.585107 3.692234 2.387601 1.522621 2.552673 8 C 2.403163 1.517634 2.467403 2.840470 6.724932 9 H 2.520538 2.125957 3.351071 3.909876 7.807546 10 H 3.121176 2.174065 2.800595 2.760088 6.488413 11 H 3.123183 2.169148 2.777445 2.872627 6.546721 12 H 3.822469 2.750293 2.083873 1.098193 4.223582 13 H 3.925323 2.762846 2.090764 1.097976 4.222776 14 H 4.686715 3.908076 2.601792 2.142128 2.794841 15 H 4.601136 3.898968 2.595441 2.142054 2.795259 16 H 6.175233 5.142807 4.078309 2.771874 2.161873 17 H 6.238978 5.149487 4.082224 2.771811 2.161969 18 H 8.079441 7.122548 5.875803 4.719166 1.095553 19 H 7.196726 6.413581 5.095758 4.234624 1.096533 20 H 7.252219 6.419303 5.099241 4.234854 1.096562 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 C 5.284050 4.336482 0.000000 9 H 6.371835 5.390301 1.090072 0.000000 10 H 4.998203 4.263326 1.095609 1.781560 0.000000 11 H 5.106275 4.298664 1.095840 1.783296 1.766475 12 H 2.798585 2.167820 2.863593 3.882158 2.373449 13 H 2.798217 2.166914 2.709311 3.780331 2.731792 14 H 2.171954 1.097521 4.680906 5.692527 4.842340 15 H 2.172233 1.097308 4.771347 5.760361 4.652219 16 H 1.099285 2.165129 5.311199 6.372411 4.807795 17 H 1.099317 2.165418 5.229890 6.310902 4.991440 18 H 2.182733 3.506240 7.458007 8.546749 7.129733 19 H 2.182177 2.818960 7.061870 8.117902 6.794916 20 H 2.182287 2.819459 7.000793 8.069675 6.927216 11 12 13 14 15 11 H 0.000000 12 H 3.124961 0.000000 13 H 2.330859 1.777393 0.000000 14 H 4.501623 3.062300 2.498537 0.000000 15 H 4.955701 2.500353 3.061440 1.759782 0.000000 16 H 5.262066 2.576447 3.124583 3.076353 2.524262 17 H 4.837065 3.123943 2.576072 2.524310 3.076687 18 H 7.222936 4.905299 4.904918 3.800878 3.801131 19 H 7.041202 4.443458 4.783250 3.154785 2.615620 20 H 6.727608 4.784224 4.442230 2.615611 3.155701 16 17 18 19 20 16 H 0.000000 17 H 1.757579 0.000000 18 H 2.501176 2.501407 0.000000 19 H 2.527191 3.081745 1.770796 0.000000 20 H 3.081748 2.527291 1.770796 1.769602 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6365670 0.7083456 0.6537839 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9935663455 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000107 -0.000217 0.000088 Rot= 1.000000 0.000027 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322582578 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000100365 -0.000819777 -0.001270261 2 6 -0.000068278 0.000897379 0.001140671 3 8 -0.000162708 0.000419595 0.001334613 4 6 0.000134112 -0.000494134 -0.001205285 5 6 -0.000000424 0.000000399 -0.000000002 6 6 0.000000313 -0.000000690 0.000000262 7 6 0.000001604 0.000000943 -0.000000310 8 6 -0.000001332 -0.000001490 0.000000160 9 1 -0.000000614 -0.000000067 0.000000115 10 1 -0.000000957 0.000000734 0.000000786 11 1 -0.000000001 -0.000000733 -0.000000971 12 1 -0.000000948 -0.000001336 0.000000001 13 1 -0.000001036 -0.000001424 -0.000000799 14 1 0.000000021 0.000000302 0.000000034 15 1 -0.000000133 -0.000000154 0.000000612 16 1 0.000000085 0.000000147 0.000000065 17 1 0.000000156 -0.000000122 0.000000067 18 1 0.000000045 0.000000147 0.000000023 19 1 -0.000000305 0.000000271 0.000000055 20 1 0.000000034 0.000000010 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334613 RMS 0.000367545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866601 RMS 0.000249283 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -3.09D-08 DEPred=-3.29D-08 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.05D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00101 0.00229 0.00245 0.00274 0.00410 Eigenvalues --- 0.03411 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05184 0.05421 0.05470 0.05830 0.06383 Eigenvalues --- 0.06591 0.07970 0.08295 0.10734 0.11145 Eigenvalues --- 0.12830 0.13820 0.13935 0.14518 0.15018 Eigenvalues --- 0.15461 0.16055 0.16596 0.17763 0.20172 Eigenvalues --- 0.20839 0.21942 0.24502 0.28488 0.29200 Eigenvalues --- 0.29713 0.31575 0.33087 0.33847 0.34304 Eigenvalues --- 0.34580 0.34687 0.34807 0.34820 0.34871 Eigenvalues --- 0.34899 0.35012 0.35065 0.35101 0.35561 Eigenvalues --- 0.36947 0.49213 0.900751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.00443024D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77981 0.22019 Iteration 1 RMS(Cart)= 0.00012510 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28077 -0.00000 0.00000 -0.00000 0.00000 2.28078 R2 2.57316 0.00000 -0.00001 0.00000 -0.00001 2.57315 R3 2.86791 -0.00000 0.00000 -0.00000 0.00000 2.86791 R4 2.71624 -0.00000 -0.00001 0.00001 -0.00000 2.71624 R5 2.87734 0.00000 0.00000 0.00000 0.00000 2.87734 R6 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 R7 2.07487 0.00000 0.00000 0.00000 0.00000 2.07488 R8 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R9 2.07030 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07215 -0.00000 -0.00000 0.00000 -0.00000 2.07215 R11 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R12 2.89931 -0.00000 -0.00000 -0.00000 -0.00000 2.89930 R13 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 R16 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R17 2.05994 0.00000 -0.00000 0.00000 0.00000 2.05994 R18 2.07040 0.00000 -0.00000 0.00001 0.00000 2.07041 R19 2.07084 0.00000 0.00000 -0.00000 0.00000 2.07084 A1 2.07296 0.00001 0.00002 -0.00001 0.00001 2.07297 A2 2.15330 -0.00002 -0.00006 0.00004 -0.00002 2.15328 A3 2.05687 0.00000 0.00004 -0.00003 0.00002 2.05689 A4 2.12456 0.00000 0.00007 -0.00006 0.00001 2.12457 A5 1.87623 0.00000 0.00000 0.00000 0.00001 1.87623 A6 1.91672 -0.00000 -0.00001 0.00001 -0.00000 1.91672 A7 1.92666 -0.00000 -0.00001 -0.00001 -0.00002 1.92664 A8 1.92982 -0.00000 0.00000 -0.00000 0.00000 1.92982 A9 1.92879 0.00000 0.00000 0.00000 0.00000 1.92880 A10 1.88597 0.00000 0.00001 -0.00000 0.00001 1.88598 A11 1.94169 0.00000 0.00000 -0.00000 0.00000 1.94169 A12 1.93988 -0.00000 -0.00000 0.00000 -0.00000 1.93988 A13 1.94000 0.00000 -0.00000 0.00000 0.00000 1.94000 A14 1.88087 0.00000 0.00000 -0.00000 0.00000 1.88087 A15 1.88083 -0.00000 0.00000 -0.00000 0.00000 1.88083 A16 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A17 1.96713 0.00000 -0.00000 0.00000 -0.00000 1.96713 A18 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90909 A19 1.90919 -0.00000 -0.00000 0.00000 0.00000 1.90919 A20 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A21 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A22 1.85262 0.00000 0.00000 0.00000 0.00000 1.85262 A23 1.96443 0.00000 0.00000 0.00000 0.00000 1.96444 A24 1.89535 -0.00000 -0.00000 0.00000 -0.00000 1.89535 A25 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A26 1.92210 -0.00000 -0.00000 -0.00000 -0.00000 1.92210 A27 1.92271 -0.00000 0.00000 -0.00000 0.00000 1.92271 A28 1.86055 0.00000 -0.00000 0.00000 0.00000 1.86055 A29 1.88680 -0.00000 -0.00002 0.00001 -0.00001 1.88679 A30 1.94740 0.00000 0.00002 -0.00003 -0.00001 1.94739 A31 1.94026 -0.00000 -0.00001 0.00002 0.00002 1.94027 A32 1.90582 -0.00000 0.00000 -0.00002 -0.00001 1.90580 A33 1.90826 0.00000 -0.00000 0.00001 0.00001 1.90827 A34 1.87498 0.00000 -0.00000 0.00001 0.00001 1.87499 D1 -2.95310 -0.00187 -0.00000 0.00000 -0.00000 -2.95310 D2 0.19896 -0.00116 0.00000 -0.00002 -0.00002 0.19894 D3 -0.01198 0.00037 0.00007 -0.00021 -0.00014 -0.01212 D4 2.08390 0.00037 0.00007 -0.00024 -0.00017 2.08373 D5 -2.10657 0.00037 0.00008 -0.00024 -0.00015 -2.10672 D6 3.11863 -0.00037 0.00006 -0.00019 -0.00012 3.11850 D7 -1.06867 -0.00037 0.00007 -0.00022 -0.00015 -1.06883 D8 1.02404 -0.00037 0.00008 -0.00022 -0.00014 1.02390 D9 3.13417 -0.00000 -0.00005 -0.00011 -0.00017 3.13400 D10 1.03371 -0.00000 -0.00006 -0.00012 -0.00018 1.03353 D11 -1.04402 0.00000 -0.00006 -0.00011 -0.00017 -1.04419 D12 -3.13516 -0.00000 -0.00000 -0.00002 -0.00002 -3.13518 D13 1.01523 -0.00000 0.00000 -0.00002 -0.00002 1.01521 D14 -1.00152 -0.00000 0.00001 -0.00002 -0.00002 -1.00153 D15 -1.04300 -0.00000 -0.00001 -0.00001 -0.00002 -1.04301 D16 3.10739 -0.00000 -0.00000 -0.00001 -0.00001 3.10738 D17 1.09064 -0.00000 -0.00000 -0.00001 -0.00001 1.09063 D18 1.04438 0.00000 0.00001 -0.00001 -0.00000 1.04437 D19 -1.08842 0.00000 0.00001 -0.00001 0.00000 -1.08842 D20 -3.10517 0.00000 0.00001 -0.00001 0.00000 -3.10517 D21 -3.14115 -0.00000 -0.00000 -0.00001 -0.00001 -3.14115 D22 -1.01099 0.00000 -0.00000 -0.00001 -0.00001 -1.01100 D23 1.01135 -0.00000 -0.00000 -0.00001 -0.00001 1.01134 D24 -1.04508 -0.00000 -0.00000 -0.00001 -0.00001 -1.04509 D25 1.08508 0.00000 -0.00000 -0.00001 -0.00001 1.08507 D26 3.10742 -0.00000 -0.00000 -0.00001 -0.00001 3.10741 D27 1.04593 -0.00000 -0.00000 -0.00001 -0.00001 1.04592 D28 -3.10709 -0.00000 -0.00000 -0.00001 -0.00001 -3.10710 D29 -1.08476 -0.00000 -0.00000 -0.00001 -0.00001 -1.08476 D30 -3.14134 -0.00000 -0.00000 -0.00001 -0.00002 -3.14135 D31 -1.02372 -0.00000 -0.00001 -0.00001 -0.00002 -1.02374 D32 1.02366 -0.00000 -0.00001 -0.00001 -0.00002 1.02364 D33 1.01275 0.00000 -0.00000 -0.00001 -0.00002 1.01273 D34 3.13036 0.00000 -0.00001 -0.00001 -0.00002 3.13035 D35 -1.10544 -0.00000 -0.00001 -0.00001 -0.00002 -1.10545 D36 -1.01186 -0.00000 -0.00001 -0.00001 -0.00002 -1.01187 D37 1.10576 -0.00000 -0.00001 -0.00001 -0.00002 1.10574 D38 -3.13004 -0.00000 -0.00001 -0.00001 -0.00002 -3.13006 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.086737D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2069 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3617 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4374 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5226 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R7 R(4,13) 1.098 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0975 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.772 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.3752 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.85 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.7285 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.4998 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.8202 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.3896 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5706 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5116 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0582 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2505 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1469 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1539 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7656 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7636 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5877 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7083 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3828 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3884 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4903 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5111 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1471 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5538 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5956 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.602 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1284 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1629 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6018 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.1055 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.5778 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1686 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.1953 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.3355 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4286 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -169.2 -DE/DX = -0.0019 ! ! D2 D(8,2,3,4) 11.3995 -DE/DX = -0.0012 ! ! D3 D(1,2,8,9) -0.6866 -DE/DX = 0.0004 ! ! D4 D(1,2,8,10) 119.3988 -DE/DX = 0.0004 ! ! D5 D(1,2,8,11) -120.6976 -DE/DX = 0.0004 ! ! D6 D(3,2,8,9) 178.6841 -DE/DX = -0.0004 ! ! D7 D(3,2,8,10) -61.2305 -DE/DX = -0.0004 ! ! D8 D(3,2,8,11) 58.6732 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 179.5749 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.227 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.8177 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.6313 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.1685 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.3827 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7593 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0404 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4893 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8384 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3619 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.913 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9744 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9254 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.946 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8785 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1705 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0419 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9276 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0234 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.152 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9854 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.655 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6515 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0263 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3566 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3368 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.975 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3553 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01466903 RMS(Int)= 0.00408285 Iteration 2 RMS(Cart)= 0.00015090 RMS(Int)= 0.00408082 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00408082 Iteration 1 RMS(Cart)= 0.00563212 RMS(Int)= 0.00156651 Iteration 2 RMS(Cart)= 0.00216222 RMS(Int)= 0.00174190 Iteration 3 RMS(Cart)= 0.00082994 RMS(Int)= 0.00188818 Iteration 4 RMS(Cart)= 0.00031855 RMS(Int)= 0.00195307 Iteration 5 RMS(Cart)= 0.00012227 RMS(Int)= 0.00197910 Iteration 6 RMS(Cart)= 0.00004693 RMS(Int)= 0.00198925 Iteration 7 RMS(Cart)= 0.00001801 RMS(Int)= 0.00199316 Iteration 8 RMS(Cart)= 0.00000691 RMS(Int)= 0.00199467 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199525 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199547 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.794706 -1.614240 2.425091 2 6 0 -0.027839 -0.832339 1.917724 3 8 0 1.308114 -0.997745 2.122599 4 6 0 2.253894 0.040842 1.817816 5 6 0 6.138588 0.026665 2.266263 6 6 0 4.743813 0.547776 1.905143 7 6 0 3.638354 -0.480484 2.178206 8 6 0 -0.474839 0.345264 1.071140 9 1 0 -1.562437 0.319387 1.002187 10 1 0 -0.164409 1.299163 1.511777 11 1 0 -0.046069 0.293971 0.063926 12 1 0 2.017528 0.942047 2.399199 13 1 0 2.206128 0.301017 0.752168 14 1 0 3.826548 -1.398196 1.606400 15 1 0 3.640188 -0.765413 3.237886 16 1 0 4.539016 1.466161 2.473544 17 1 0 4.724734 0.834330 0.843991 18 1 0 6.908556 0.778927 2.062559 19 1 0 6.199944 -0.235571 3.329220 20 1 0 6.387278 -0.871561 1.688496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207011 0.000000 3 O 2.212107 1.361655 0.000000 4 C 3.521653 2.445144 1.437378 0.000000 5 C 7.126595 6.235719 4.939994 3.910519 0.000000 6 C 5.968236 4.967246 3.773586 2.542500 1.532111 7 C 4.582398 3.692238 2.387607 1.522627 2.552671 8 C 2.403155 1.517650 2.467420 2.845379 6.728094 9 H 2.520512 2.125952 3.351152 3.912444 7.809569 10 H 3.117585 2.174108 2.795928 2.743214 6.474278 11 H 3.126791 2.169210 2.782171 2.903451 6.570519 12 H 3.800517 2.750234 2.083884 1.098202 4.223593 13 H 3.933431 2.762902 2.090764 1.097988 4.222795 14 H 4.698182 3.908122 2.601795 2.142141 2.794849 15 H 4.587965 3.898939 2.595460 2.142069 2.795254 16 H 6.159530 5.142781 4.078324 2.771876 2.161884 17 H 6.241761 5.149528 4.082233 2.771824 2.161982 18 H 8.074584 7.122551 5.875808 4.719168 1.095556 19 H 7.186328 6.413559 5.095768 4.234627 1.096544 20 H 7.257756 6.419331 5.099242 4.234863 1.096573 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.288752 4.338872 0.000000 9 H 6.374659 5.391757 1.090089 0.000000 10 H 4.980960 4.251150 1.095651 1.781608 0.000000 11 H 5.137846 4.317977 1.095880 1.783354 1.766547 12 H 2.798602 2.167836 2.886483 3.893007 2.382415 13 H 2.798229 2.166933 2.700238 3.776894 2.681930 14 H 2.171965 1.097531 4.672054 5.688262 4.817929 15 H 2.172248 1.097320 4.781406 5.765627 4.660138 16 H 1.099296 2.165143 5.325588 6.380260 4.803654 17 H 1.099327 2.165430 5.227461 6.310207 4.956383 18 H 2.182733 3.506239 7.462271 8.549461 7.113427 19 H 2.182188 2.818965 7.070292 8.122661 6.794373 20 H 2.182300 2.819457 6.996459 8.067673 6.904192 11 12 13 14 15 11 H 0.000000 12 H 3.183070 0.000000 13 H 2.355019 1.777414 0.000000 14 H 4.498869 3.062324 2.498560 0.000000 15 H 4.978434 2.500368 3.061470 1.759799 0.000000 16 H 5.310677 2.576456 3.124590 3.076376 2.524289 17 H 4.864262 3.123979 2.576088 2.524317 3.076711 18 H 7.252346 4.905312 4.904931 3.800884 3.801133 19 H 7.067902 4.443459 4.783272 3.154808 2.615613 20 H 6.736886 4.784244 4.442259 2.615611 3.155690 16 17 18 19 20 16 H 0.000000 17 H 1.757597 0.000000 18 H 2.501183 2.501410 0.000000 19 H 2.527203 3.081768 1.770809 0.000000 20 H 3.081771 2.527312 1.770809 1.769619 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6291957 0.7082279 0.6540645 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9770946817 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000996 -0.022061 0.004552 Rot= 0.999987 0.004999 -0.000238 0.000962 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322323260 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000142222 -0.001783175 -0.002769373 2 6 -0.000374472 0.003214498 0.004429974 3 8 0.000022530 -0.000059261 0.001165630 4 6 0.000144044 -0.000744843 -0.001988019 5 6 0.000001055 -0.000000522 0.000007650 6 6 -0.000001918 0.000005497 -0.000003159 7 6 -0.000001028 0.000014199 0.000019514 8 6 0.000114256 -0.000600457 -0.000869996 9 1 0.000002394 -0.000004149 -0.000050872 10 1 -0.000018551 -0.000161867 0.000095815 11 1 0.000060861 0.000105267 -0.000068753 12 1 -0.000140690 -0.000065540 0.000083292 13 1 0.000059937 0.000081378 -0.000024963 14 1 -0.000000998 0.000004025 -0.000009916 15 1 -0.000010047 -0.000000368 -0.000015297 16 1 0.000002945 -0.000008246 -0.000002899 17 1 0.000000225 -0.000000953 0.000006325 18 1 -0.000000207 -0.000002079 0.000000714 19 1 -0.000001303 0.000002339 -0.000007881 20 1 -0.000001253 0.000004260 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429974 RMS 0.000895259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218839 RMS 0.000466871 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.00229 0.00245 0.00274 0.00410 Eigenvalues --- 0.03412 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05184 0.05421 0.05470 0.05830 0.06383 Eigenvalues --- 0.06590 0.07970 0.08295 0.10734 0.11145 Eigenvalues --- 0.12830 0.13819 0.13935 0.14518 0.15018 Eigenvalues --- 0.15462 0.16055 0.16596 0.17763 0.20184 Eigenvalues --- 0.20838 0.21947 0.24507 0.28488 0.29202 Eigenvalues --- 0.29713 0.31576 0.33087 0.33855 0.34305 Eigenvalues --- 0.34581 0.34687 0.34807 0.34820 0.34871 Eigenvalues --- 0.34900 0.35012 0.35067 0.35101 0.35561 Eigenvalues --- 0.36948 0.49214 0.900751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.17819346D-05 EMin= 1.00764902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00662726 RMS(Int)= 0.00005452 Iteration 2 RMS(Cart)= 0.00010683 RMS(Int)= 0.00001771 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001771 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28092 -0.00010 0.00000 -0.00028 -0.00028 2.28064 R2 2.57315 0.00005 0.00000 0.00050 0.00050 2.57366 R3 2.86794 -0.00006 0.00000 -0.00006 -0.00006 2.86789 R4 2.71625 -0.00007 0.00000 0.00013 0.00013 2.71638 R5 2.87735 -0.00002 0.00000 -0.00008 -0.00008 2.87726 R6 2.07530 0.00002 0.00000 0.00000 0.00000 2.07531 R7 2.07490 0.00004 0.00000 0.00011 0.00011 2.07501 R8 2.89527 -0.00000 0.00000 -0.00002 -0.00002 2.89525 R9 2.07030 -0.00000 0.00000 -0.00001 -0.00001 2.07030 R10 2.07217 -0.00001 0.00000 -0.00003 -0.00003 2.07214 R11 2.07222 -0.00000 0.00000 -0.00001 -0.00001 2.07221 R12 2.89931 -0.00000 0.00000 -0.00001 -0.00001 2.89930 R13 2.07737 -0.00001 0.00000 -0.00003 -0.00003 2.07734 R14 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R15 2.07403 0.00000 0.00000 0.00004 0.00004 2.07408 R16 2.07363 -0.00001 0.00000 -0.00006 -0.00006 2.07357 R17 2.05997 0.00000 0.00000 0.00001 0.00001 2.05998 R18 2.07048 -0.00011 0.00000 0.00003 0.00003 2.07051 R19 2.07091 0.00008 0.00000 -0.00011 -0.00011 2.07080 A1 2.07306 0.00029 0.00000 0.00116 0.00107 2.07413 A2 2.15317 0.00007 0.00000 0.00041 0.00031 2.15348 A3 2.05687 -0.00033 0.00000 -0.00126 -0.00136 2.05551 A4 2.12456 -0.00048 0.00000 -0.00214 -0.00214 2.12242 A5 1.87622 0.00005 0.00000 0.00017 0.00017 1.87639 A6 1.91673 -0.00018 0.00000 -0.00131 -0.00131 1.91542 A7 1.92664 0.00010 0.00000 0.00083 0.00083 1.92748 A8 1.92983 0.00008 0.00000 0.00029 0.00029 1.93011 A9 1.92880 -0.00005 0.00000 -0.00015 -0.00015 1.92865 A10 1.88598 0.00001 0.00000 0.00016 0.00016 1.88614 A11 1.94168 0.00000 0.00000 0.00002 0.00002 1.94170 A12 1.93988 -0.00000 0.00000 -0.00003 -0.00003 1.93985 A13 1.94000 -0.00000 0.00000 -0.00001 -0.00001 1.94000 A14 1.88087 -0.00000 0.00000 0.00000 0.00000 1.88087 A15 1.88083 -0.00000 0.00000 -0.00000 -0.00000 1.88083 A16 1.87776 0.00000 0.00000 0.00001 0.00001 1.87777 A17 1.96712 -0.00000 0.00000 -0.00002 -0.00002 1.96710 A18 1.90909 -0.00000 0.00000 -0.00002 -0.00002 1.90907 A19 1.90919 0.00000 0.00000 0.00002 0.00002 1.90921 A20 1.91097 0.00000 0.00000 -0.00003 -0.00003 1.91094 A21 1.91133 0.00000 0.00000 0.00005 0.00005 1.91138 A22 1.85262 0.00000 0.00000 0.00001 0.00001 1.85263 A23 1.96443 0.00001 0.00000 0.00008 0.00008 1.96451 A24 1.89535 -0.00000 0.00000 -0.00009 -0.00009 1.89526 A25 1.89546 -0.00001 0.00000 -0.00003 -0.00003 1.89544 A26 1.92210 -0.00000 0.00000 -0.00012 -0.00012 1.92198 A27 1.92271 0.00000 0.00000 0.00012 0.00012 1.92283 A28 1.86055 0.00000 0.00000 0.00003 0.00003 1.86058 A29 1.88675 0.00006 0.00000 0.00061 0.00061 1.88737 A30 1.94739 -0.00026 0.00000 -0.00066 -0.00066 1.94673 A31 1.94028 0.00016 0.00000 -0.00029 -0.00029 1.93999 A32 1.90582 0.00005 0.00000 -0.00098 -0.00098 1.90484 A33 1.90828 -0.00003 0.00000 0.00121 0.00121 1.90949 A34 1.87499 0.00003 0.00000 0.00012 0.00012 1.87511 D1 -2.89027 -0.00322 0.00000 0.00000 -0.00000 -2.89027 D2 0.23809 -0.00107 0.00000 0.02510 0.02511 0.26319 D3 -0.02456 0.00112 0.00000 -0.00509 -0.00509 -0.02964 D4 2.07130 0.00106 0.00000 -0.00630 -0.00630 2.06500 D5 -2.11915 0.00103 0.00000 -0.00679 -0.00679 -2.12594 D6 3.13093 -0.00114 0.00000 -0.03143 -0.03143 3.09950 D7 -1.05640 -0.00119 0.00000 -0.03265 -0.03264 -1.08904 D8 1.03634 -0.00123 0.00000 -0.03314 -0.03314 1.00320 D9 3.13400 0.00000 0.00000 -0.01450 -0.01450 3.11951 D10 1.03353 -0.00002 0.00000 -0.01419 -0.01419 1.01934 D11 -1.04419 0.00003 0.00000 -0.01408 -0.01408 -1.05827 D12 -3.13518 0.00009 0.00000 0.00080 0.00080 -3.13438 D13 1.01522 0.00009 0.00000 0.00095 0.00095 1.01617 D14 -1.00153 0.00009 0.00000 0.00098 0.00098 -1.00055 D15 -1.04301 -0.00005 0.00000 -0.00053 -0.00053 -1.04354 D16 3.10738 -0.00005 0.00000 -0.00037 -0.00037 3.10701 D17 1.09063 -0.00005 0.00000 -0.00034 -0.00034 1.09029 D18 1.04438 -0.00003 0.00000 -0.00024 -0.00024 1.04414 D19 -1.08842 -0.00003 0.00000 -0.00008 -0.00008 -1.08850 D20 -3.10517 -0.00003 0.00000 -0.00005 -0.00005 -3.10522 D21 -3.14115 0.00000 0.00000 0.00005 0.00005 -3.14111 D22 -1.01100 -0.00000 0.00000 -0.00002 -0.00002 -1.01102 D23 1.01134 -0.00000 0.00000 -0.00001 -0.00001 1.01134 D24 -1.04509 0.00000 0.00000 0.00005 0.00005 -1.04504 D25 1.08507 -0.00000 0.00000 -0.00002 -0.00002 1.08505 D26 3.10741 -0.00000 0.00000 -0.00000 -0.00000 3.10741 D27 1.04593 0.00000 0.00000 0.00004 0.00004 1.04596 D28 -3.10710 -0.00000 0.00000 -0.00003 -0.00003 -3.10713 D29 -1.08476 -0.00000 0.00000 -0.00001 -0.00001 -1.08478 D30 -3.14135 -0.00000 0.00000 0.00012 0.00012 -3.14124 D31 -1.02374 -0.00000 0.00000 -0.00002 -0.00002 -1.02376 D32 1.02364 0.00000 0.00000 0.00001 0.00001 1.02366 D33 1.01274 -0.00000 0.00000 0.00018 0.00018 1.01292 D34 3.13035 -0.00000 0.00000 0.00004 0.00004 3.13039 D35 -1.10545 0.00000 0.00000 0.00007 0.00007 -1.10538 D36 -1.01187 -0.00000 0.00000 0.00015 0.00015 -1.01172 D37 1.10574 -0.00000 0.00000 0.00001 0.00001 1.10575 D38 -3.13006 0.00000 0.00000 0.00005 0.00005 -3.13001 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.027643 0.001800 NO RMS Displacement 0.006632 0.001200 NO Predicted change in Energy=-3.604586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.795754 -1.608221 2.434071 2 6 0 -0.028956 -0.825216 1.928660 3 8 0 1.308297 -0.999367 2.119062 4 6 0 2.254025 0.039825 1.815859 5 6 0 6.138501 0.026461 2.266041 6 6 0 4.743686 0.547783 1.905414 7 6 0 3.638541 -0.481499 2.175850 8 6 0 -0.474685 0.345128 1.071459 9 1 0 -1.561085 0.310774 0.988655 10 1 0 -0.178176 1.303062 1.512967 11 1 0 -0.031441 0.293660 0.070605 12 1 0 2.016424 0.939452 2.399185 13 1 0 2.206852 0.302307 0.750691 14 1 0 3.827457 -1.397890 1.602122 15 1 0 3.639935 -0.768714 3.234881 16 1 0 4.538278 1.464839 2.475705 17 1 0 4.724953 0.836610 0.844882 18 1 0 6.908273 0.779449 2.064302 19 1 0 6.199457 -0.238018 3.328451 20 1 0 6.387800 -0.870424 1.686470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206861 0.000000 3 O 2.212909 1.361921 0.000000 4 C 3.521277 2.443977 1.437447 0.000000 5 C 7.126311 6.235119 4.940121 3.910499 0.000000 6 C 5.967681 4.966264 3.773753 2.542529 1.532103 7 C 4.582483 3.691853 2.387770 1.522582 2.552638 8 C 2.403199 1.517621 2.466610 2.844855 6.727764 9 H 2.521408 2.126382 3.350768 3.913150 7.810005 10 H 3.115350 2.173623 2.806802 2.757374 6.488238 11 H 3.128465 2.168931 2.768212 2.886814 6.554351 12 H 3.794760 2.742085 2.083011 1.098204 4.224073 13 H 3.936943 2.767265 2.091458 1.098046 4.222587 14 H 4.702176 3.912353 2.602347 2.142054 2.794726 15 H 4.584910 3.894890 2.595146 2.141986 2.795315 16 H 6.156081 5.138409 4.078270 2.771981 2.161852 17 H 6.243470 5.151300 4.082632 2.771849 2.161979 18 H 8.074016 7.121692 5.875961 4.719194 1.095554 19 H 7.184034 6.410721 5.095656 4.234568 1.096530 20 H 7.259938 6.421484 5.099521 4.234784 1.096566 6 7 8 9 10 6 C 0.000000 7 C 1.534243 0.000000 8 C 5.288472 4.338389 0.000000 9 H 6.375481 5.391960 1.090093 0.000000 10 H 4.994915 4.265138 1.095667 1.781005 0.000000 11 H 5.121810 4.301360 1.095821 1.784075 1.766589 12 H 2.799137 2.168005 2.884736 3.896589 2.394549 13 H 2.798065 2.166833 2.700993 3.775453 2.696467 14 H 2.171890 1.097554 4.672059 5.686146 4.831996 15 H 2.172305 1.097288 4.780286 5.767272 4.672816 16 H 1.099280 2.165104 5.324985 6.383214 4.816427 17 H 1.099318 2.165451 5.227727 6.309631 4.970371 18 H 2.182740 3.506221 7.462067 8.550246 7.127124 19 H 2.182152 2.818876 7.069529 8.124151 6.807724 20 H 2.182284 2.819429 6.996392 8.066409 6.918539 11 12 13 14 15 11 H 0.000000 12 H 3.167504 0.000000 13 H 2.339347 1.777568 0.000000 14 H 4.483077 3.062404 2.498392 0.000000 15 H 4.961882 2.500401 3.061374 1.759809 0.000000 16 H 5.295140 2.577137 3.124533 3.076302 2.524307 17 H 4.849493 3.124510 2.575885 2.524262 3.076755 18 H 7.236743 4.905908 4.904753 3.800769 3.801197 19 H 7.051264 4.443842 4.783063 3.154663 2.615635 20 H 6.721069 4.784615 4.441994 2.615472 3.155738 16 17 18 19 20 16 H 0.000000 17 H 1.757585 0.000000 18 H 2.501177 2.501428 0.000000 19 H 2.527135 3.081737 1.770799 0.000000 20 H 3.081733 2.527310 1.770800 1.769608 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6287328 0.7082795 0.6541775 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9872233749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002002 -0.001762 0.003532 Rot= 1.000000 0.000801 -0.000280 0.000302 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322359197 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000119805 -0.001183632 -0.001665962 2 6 -0.000086180 0.001345396 0.001475564 3 8 -0.000203144 0.000415851 0.001859972 4 6 0.000121919 -0.000602029 -0.001659073 5 6 0.000001812 -0.000000445 0.000000810 6 6 -0.000002612 0.000002774 -0.000001505 7 6 -0.000002492 -0.000005725 0.000001080 8 6 0.000047113 0.000004096 -0.000008846 9 1 -0.000000316 0.000002097 -0.000001746 10 1 0.000005800 0.000002017 0.000001565 11 1 -0.000000655 -0.000000183 0.000001196 12 1 0.000005081 0.000007818 -0.000001834 13 1 -0.000005832 0.000010675 -0.000000708 14 1 -0.000000117 0.000000072 0.000000654 15 1 -0.000000429 0.000001485 -0.000002530 16 1 -0.000000612 0.000000030 -0.000000111 17 1 -0.000001035 -0.000000078 0.000000708 18 1 -0.000000043 0.000000143 0.000000153 19 1 0.000001063 -0.000000363 0.000000187 20 1 0.000000875 0.000000001 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859972 RMS 0.000499863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515128 RMS 0.000336385 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-05 DEPred=-3.60D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 1.1852D+00 2.0171D-01 Trust test= 9.97D-01 RLast= 6.72D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00229 0.00245 0.00274 0.00411 Eigenvalues --- 0.03379 0.03558 0.04018 0.04158 0.04621 Eigenvalues --- 0.05184 0.05421 0.05470 0.05832 0.06380 Eigenvalues --- 0.06590 0.07970 0.08295 0.10735 0.11147 Eigenvalues --- 0.12831 0.13816 0.13938 0.14518 0.15017 Eigenvalues --- 0.15459 0.16053 0.16596 0.17764 0.20171 Eigenvalues --- 0.20840 0.21943 0.24501 0.28447 0.29191 Eigenvalues --- 0.29696 0.31573 0.33076 0.33840 0.34303 Eigenvalues --- 0.34578 0.34686 0.34807 0.34819 0.34870 Eigenvalues --- 0.34894 0.35012 0.35064 0.35101 0.35561 Eigenvalues --- 0.36947 0.49106 0.900731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.96313895D-07 EMin= 1.02580723D-03 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00236617 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28064 -0.00001 -0.00000 -0.00003 -0.00003 2.28061 R2 2.57366 -0.00003 0.00000 0.00006 0.00006 2.57372 R3 2.86789 -0.00000 -0.00000 -0.00002 -0.00002 2.86787 R4 2.71638 0.00000 0.00000 0.00005 0.00005 2.71643 R5 2.87726 -0.00000 -0.00000 -0.00000 -0.00000 2.87726 R6 2.07531 0.00000 0.00000 0.00004 0.00004 2.07535 R7 2.07501 0.00000 0.00000 -0.00003 -0.00003 2.07497 R8 2.89525 0.00000 -0.00000 0.00002 0.00002 2.89527 R9 2.07030 -0.00000 -0.00000 0.00000 -0.00000 2.07030 R10 2.07214 0.00000 -0.00000 0.00000 0.00000 2.07214 R11 2.07221 0.00000 -0.00000 0.00000 0.00000 2.07221 R12 2.89930 0.00000 -0.00000 0.00001 0.00001 2.89931 R13 2.07734 -0.00000 -0.00000 -0.00000 -0.00000 2.07734 R14 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 R15 2.07408 -0.00000 0.00000 0.00000 0.00000 2.07408 R16 2.07357 -0.00000 -0.00000 -0.00001 -0.00001 2.07356 R17 2.05998 0.00000 0.00000 0.00001 0.00001 2.05999 R18 2.07051 0.00000 0.00000 -0.00004 -0.00004 2.07048 R19 2.07080 -0.00000 -0.00000 0.00001 0.00001 2.07081 A1 2.07413 0.00000 0.00000 -0.00009 -0.00009 2.07404 A2 2.15348 0.00007 0.00000 0.00033 0.00033 2.15381 A3 2.05551 -0.00008 -0.00000 -0.00024 -0.00025 2.05527 A4 2.12242 -0.00013 -0.00000 -0.00040 -0.00040 2.12202 A5 1.87639 -0.00001 0.00000 -0.00003 -0.00003 1.87636 A6 1.91542 0.00001 -0.00000 -0.00004 -0.00004 1.91537 A7 1.92748 0.00000 0.00000 0.00019 0.00019 1.92767 A8 1.93011 -0.00000 0.00000 -0.00003 -0.00003 1.93008 A9 1.92865 0.00001 -0.00000 -0.00000 -0.00000 1.92865 A10 1.88614 -0.00001 0.00000 -0.00008 -0.00008 1.88606 A11 1.94170 -0.00000 0.00000 -0.00001 -0.00001 1.94170 A12 1.93985 0.00000 -0.00000 0.00001 0.00001 1.93987 A13 1.94000 0.00000 -0.00000 0.00001 0.00001 1.94001 A14 1.88087 -0.00000 0.00000 -0.00001 -0.00001 1.88087 A15 1.88083 -0.00000 -0.00000 -0.00000 -0.00000 1.88083 A16 1.87777 -0.00000 0.00000 -0.00001 -0.00001 1.87776 A17 1.96710 0.00000 -0.00000 0.00002 0.00002 1.96712 A18 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90908 A19 1.90921 0.00000 0.00000 -0.00000 -0.00000 1.90920 A20 1.91094 -0.00000 -0.00000 -0.00002 -0.00002 1.91092 A21 1.91138 -0.00000 0.00000 -0.00001 -0.00001 1.91137 A22 1.85263 0.00000 0.00000 -0.00000 -0.00000 1.85263 A23 1.96451 -0.00000 0.00000 -0.00003 -0.00003 1.96448 A24 1.89526 0.00000 -0.00000 0.00002 0.00002 1.89528 A25 1.89544 0.00000 -0.00000 0.00000 0.00000 1.89544 A26 1.92198 0.00000 -0.00000 0.00002 0.00002 1.92200 A27 1.92283 0.00000 0.00000 -0.00001 -0.00001 1.92282 A28 1.86058 -0.00000 0.00000 0.00001 0.00001 1.86058 A29 1.88737 0.00001 0.00000 0.00008 0.00008 1.88745 A30 1.94673 -0.00000 -0.00000 0.00023 0.00023 1.94696 A31 1.93999 -0.00000 -0.00000 -0.00028 -0.00028 1.93971 A32 1.90484 0.00000 -0.00000 0.00012 0.00012 1.90496 A33 1.90949 -0.00000 0.00000 -0.00017 -0.00017 1.90933 A34 1.87511 -0.00000 0.00000 0.00001 0.00001 1.87512 D1 -2.89027 -0.00252 -0.00000 0.00000 0.00000 -2.89027 D2 0.26319 -0.00156 0.00002 0.00038 0.00041 0.26360 D3 -0.02964 0.00050 -0.00000 0.00283 0.00283 -0.02682 D4 2.06500 0.00050 -0.00001 0.00318 0.00317 2.06817 D5 -2.12594 0.00050 -0.00001 0.00315 0.00315 -2.12280 D6 3.09950 -0.00050 -0.00003 0.00243 0.00240 3.10190 D7 -1.08904 -0.00050 -0.00003 0.00277 0.00274 -1.08630 D8 1.00320 -0.00050 -0.00003 0.00275 0.00272 1.00592 D9 3.11951 0.00001 -0.00001 0.00326 0.00324 3.12275 D10 1.01934 0.00001 -0.00001 0.00334 0.00333 1.02267 D11 -1.05827 0.00001 -0.00001 0.00335 0.00334 -1.05494 D12 -3.13438 -0.00000 0.00000 0.00029 0.00029 -3.13409 D13 1.01617 -0.00000 0.00000 0.00027 0.00027 1.01644 D14 -1.00055 -0.00000 0.00000 0.00025 0.00026 -1.00029 D15 -1.04354 0.00000 -0.00000 0.00020 0.00020 -1.04334 D16 3.10701 0.00000 -0.00000 0.00018 0.00018 3.10719 D17 1.09029 0.00000 -0.00000 0.00017 0.00017 1.09045 D18 1.04414 -0.00000 -0.00000 0.00007 0.00007 1.04421 D19 -1.08850 -0.00000 -0.00000 0.00005 0.00005 -1.08844 D20 -3.10522 -0.00000 -0.00000 0.00004 0.00004 -3.10518 D21 -3.14111 -0.00000 0.00000 0.00004 0.00004 -3.14107 D22 -1.01102 -0.00000 -0.00000 0.00004 0.00004 -1.01098 D23 1.01134 0.00000 -0.00000 0.00003 0.00003 1.01137 D24 -1.04504 -0.00000 0.00000 0.00004 0.00004 -1.04500 D25 1.08505 -0.00000 -0.00000 0.00003 0.00003 1.08509 D26 3.10741 0.00000 -0.00000 0.00003 0.00003 3.10744 D27 1.04596 0.00000 0.00000 0.00005 0.00005 1.04601 D28 -3.10713 0.00000 -0.00000 0.00004 0.00004 -3.10709 D29 -1.08478 0.00000 -0.00000 0.00004 0.00004 -1.08474 D30 -3.14124 -0.00000 0.00000 0.00004 0.00004 -3.14120 D31 -1.02376 -0.00000 -0.00000 0.00005 0.00005 -1.02371 D32 1.02366 0.00000 0.00000 0.00007 0.00007 1.02372 D33 1.01292 -0.00000 0.00000 0.00003 0.00003 1.01295 D34 3.13039 -0.00000 0.00000 0.00005 0.00005 3.13043 D35 -1.10538 0.00000 0.00000 0.00006 0.00006 -1.10532 D36 -1.01172 0.00000 0.00000 0.00005 0.00005 -1.01167 D37 1.10575 0.00000 0.00000 0.00006 0.00006 1.10582 D38 -3.13001 0.00000 0.00000 0.00008 0.00008 -3.12994 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008532 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-9.609014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.796512 -1.607504 2.434439 2 6 0 -0.029200 -0.824927 1.929181 3 8 0 1.307841 -0.998699 2.121654 4 6 0 2.253450 0.040628 1.818428 5 6 0 6.138379 0.026231 2.264710 6 6 0 4.743240 0.548151 1.906164 7 6 0 3.638239 -0.481339 2.176421 8 6 0 -0.473492 0.344166 1.069550 9 1 0 -1.559975 0.311322 0.987158 10 1 0 -0.175207 1.302726 1.508452 11 1 0 -0.030798 0.289388 0.068622 12 1 0 2.016661 0.939702 2.402980 13 1 0 2.205257 0.304361 0.753633 14 1 0 3.826472 -1.397059 1.601396 15 1 0 3.640639 -0.769830 3.235095 16 1 0 4.538505 1.464505 2.477821 17 1 0 4.723458 0.838322 0.846018 18 1 0 6.908012 0.779413 2.063170 19 1 0 6.200396 -0.239635 3.326713 20 1 0 6.387019 -0.869923 1.683725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206847 0.000000 3 O 2.212866 1.361955 0.000000 4 C 3.521090 2.443756 1.437471 0.000000 5 C 7.126753 6.235069 4.940147 3.910505 0.000000 6 C 5.967812 4.966091 3.773745 2.542506 1.532112 7 C 4.582776 3.691787 2.387764 1.522580 2.552669 8 C 2.403389 1.517609 2.466446 2.844146 6.726540 9 H 2.521783 2.126438 3.350762 3.912351 7.808846 10 H 3.116554 2.173760 2.805709 2.754514 6.485579 11 H 3.127556 2.168727 2.768765 2.888163 6.553686 12 H 3.795153 2.742981 2.083019 1.098227 4.223992 13 H 3.935855 2.765863 2.091603 1.098028 4.222577 14 H 4.702151 3.911647 2.602472 2.142065 2.794755 15 H 4.585963 3.895660 2.595010 2.141980 2.795365 16 H 6.156421 5.138719 4.078164 2.771949 2.161862 17 H 6.243013 5.150475 4.082687 2.771793 2.161986 18 H 8.074337 7.121571 5.875970 4.719180 1.095554 19 H 7.184980 6.411204 5.095630 4.234602 1.096531 20 H 7.260214 6.421070 5.099649 4.234813 1.096566 6 7 8 9 10 6 C 0.000000 7 C 1.534248 0.000000 8 C 5.287328 4.337391 0.000000 9 H 6.374260 5.391112 1.090097 0.000000 10 H 4.991862 4.262797 1.095648 1.781070 0.000000 11 H 5.122007 4.301008 1.095826 1.783977 1.766583 12 H 2.798996 2.167995 2.886791 3.897658 2.395047 13 H 2.798056 2.166815 2.697607 3.772473 2.689441 14 H 2.171909 1.097555 4.669520 5.684159 4.828137 15 H 2.172294 1.097280 4.780862 5.767885 4.673057 16 H 1.099279 2.165094 5.325270 6.383053 4.815073 17 H 1.099318 2.165451 5.225174 6.307074 4.965018 18 H 2.182744 3.506243 7.460786 8.548902 7.124154 19 H 2.182171 2.818908 7.069398 8.124065 6.806854 20 H 2.182297 2.819492 6.994129 8.064444 6.914762 11 12 13 14 15 11 H 0.000000 12 H 3.172416 0.000000 13 H 2.338676 1.777518 0.000000 14 H 4.480181 3.062418 2.498373 0.000000 15 H 4.962654 2.500444 3.061349 1.759807 0.000000 16 H 5.297515 2.576959 3.124548 3.076306 2.524258 17 H 4.848568 3.124286 2.575846 2.524304 3.076742 18 H 7.236396 4.905760 4.904740 3.800811 3.801222 19 H 7.051439 4.443845 4.783075 3.154658 2.615695 20 H 6.718700 4.784569 4.441976 2.615541 3.155847 16 17 18 19 20 16 H 0.000000 17 H 1.757582 0.000000 18 H 2.501170 2.501442 0.000000 19 H 2.527171 3.081751 1.770796 0.000000 20 H 3.081745 2.527310 1.770798 1.769604 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6289553 0.7083361 0.6542409 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9958697349 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000132 -0.001150 0.000327 Rot= 1.000000 0.000243 0.000021 0.000034 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322359252 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000083518 -0.001159831 -0.001670656 2 6 -0.000029822 0.001311572 0.001472857 3 8 -0.000206835 0.000476052 0.001828441 4 6 0.000165136 -0.000622325 -0.001633960 5 6 -0.000001209 0.000001016 -0.000000317 6 6 0.000001545 -0.000002068 0.000001090 7 6 0.000003299 0.000004058 -0.000001162 8 6 -0.000009016 0.000001789 0.000004107 9 1 -0.000000674 -0.000001184 0.000000542 10 1 -0.000003397 0.000001599 0.000001819 11 1 0.000003270 -0.000001141 -0.000001435 12 1 -0.000003229 -0.000004173 0.000000129 13 1 -0.000002544 -0.000005930 -0.000002757 14 1 0.000000107 0.000000441 -0.000000336 15 1 -0.000000099 -0.000000670 0.000001624 16 1 0.000000243 0.000000150 0.000000156 17 1 0.000000211 0.000000010 -0.000000109 18 1 0.000000173 0.000000177 -0.000000042 19 1 -0.000000609 0.000000385 0.000000056 20 1 -0.000000070 0.000000073 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828441 RMS 0.000495495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513140 RMS 0.000335630 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.42D-08 DEPred=-9.61D-08 R= 5.64D-01 Trust test= 5.64D-01 RLast= 9.08D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00142 0.00229 0.00245 0.00274 0.00419 Eigenvalues --- 0.03434 0.03562 0.04019 0.04158 0.04621 Eigenvalues --- 0.05210 0.05421 0.05470 0.05830 0.06383 Eigenvalues --- 0.06591 0.07970 0.08295 0.10742 0.11170 Eigenvalues --- 0.12830 0.13843 0.13929 0.14522 0.15025 Eigenvalues --- 0.15468 0.16058 0.16596 0.17773 0.20186 Eigenvalues --- 0.20874 0.22001 0.24473 0.28316 0.29192 Eigenvalues --- 0.29637 0.31561 0.33076 0.33844 0.34302 Eigenvalues --- 0.34581 0.34687 0.34805 0.34820 0.34861 Eigenvalues --- 0.34897 0.35012 0.35064 0.35087 0.35561 Eigenvalues --- 0.36954 0.48390 0.900541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.15201725D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55030 0.44970 Iteration 1 RMS(Cart)= 0.00092962 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28061 -0.00000 0.00001 -0.00001 0.00000 2.28061 R2 2.57372 0.00000 -0.00003 0.00002 -0.00001 2.57371 R3 2.86787 0.00000 0.00001 -0.00000 0.00001 2.86787 R4 2.71643 -0.00000 -0.00002 0.00002 -0.00000 2.71642 R5 2.87726 0.00000 0.00000 0.00000 0.00000 2.87726 R6 2.07535 -0.00000 -0.00002 0.00000 -0.00002 2.07533 R7 2.07497 0.00000 0.00002 -0.00000 0.00001 2.07499 R8 2.89527 -0.00000 -0.00001 0.00000 -0.00001 2.89527 R9 2.07030 0.00000 0.00000 0.00000 0.00000 2.07030 R10 2.07214 -0.00000 -0.00000 0.00000 -0.00000 2.07214 R11 2.07221 0.00000 -0.00000 0.00000 0.00000 2.07221 R12 2.89931 -0.00000 -0.00000 0.00000 -0.00000 2.89930 R13 2.07734 0.00000 0.00000 -0.00000 0.00000 2.07734 R14 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07408 -0.00000 -0.00000 -0.00000 -0.00000 2.07408 R16 2.07356 0.00000 0.00001 -0.00000 0.00001 2.07356 R17 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R18 2.07048 0.00000 0.00002 0.00001 0.00002 2.07050 R19 2.07081 0.00000 -0.00000 -0.00000 -0.00001 2.07080 A1 2.07404 0.00001 0.00004 -0.00002 0.00002 2.07405 A2 2.15381 -0.00003 -0.00015 0.00011 -0.00004 2.15377 A3 2.05527 0.00001 0.00011 -0.00008 0.00003 2.05530 A4 2.12202 0.00002 0.00018 -0.00014 0.00004 2.12207 A5 1.87636 0.00001 0.00001 0.00001 0.00002 1.87638 A6 1.91537 -0.00000 0.00002 0.00000 0.00002 1.91539 A7 1.92767 -0.00001 -0.00009 -0.00000 -0.00009 1.92758 A8 1.93008 -0.00000 0.00002 -0.00001 0.00001 1.93009 A9 1.92865 0.00000 0.00000 0.00001 0.00001 1.92866 A10 1.88606 0.00000 0.00004 -0.00001 0.00002 1.88608 A11 1.94170 0.00000 0.00000 -0.00000 0.00000 1.94170 A12 1.93987 -0.00000 -0.00001 0.00000 -0.00000 1.93986 A13 1.94001 -0.00000 -0.00000 0.00000 0.00000 1.94001 A14 1.88087 0.00000 0.00000 -0.00000 0.00000 1.88087 A15 1.88083 -0.00000 0.00000 -0.00000 0.00000 1.88083 A16 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A17 1.96712 -0.00000 -0.00001 0.00001 -0.00001 1.96712 A18 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A19 1.90920 0.00000 0.00000 0.00000 0.00000 1.90921 A20 1.91092 0.00000 0.00001 -0.00000 0.00001 1.91093 A21 1.91137 0.00000 0.00000 -0.00000 -0.00000 1.91137 A22 1.85263 0.00000 0.00000 -0.00000 0.00000 1.85263 A23 1.96448 0.00000 0.00001 -0.00000 0.00001 1.96449 A24 1.89528 -0.00000 -0.00001 0.00000 -0.00000 1.89527 A25 1.89544 -0.00000 -0.00000 -0.00000 -0.00000 1.89544 A26 1.92200 -0.00000 -0.00001 0.00000 -0.00001 1.92200 A27 1.92282 -0.00000 0.00001 -0.00000 0.00000 1.92282 A28 1.86058 0.00000 -0.00000 0.00000 -0.00000 1.86058 A29 1.88745 -0.00000 -0.00004 0.00002 -0.00002 1.88744 A30 1.94696 0.00000 -0.00010 -0.00003 -0.00013 1.94683 A31 1.93971 -0.00000 0.00012 0.00001 0.00013 1.93984 A32 1.90496 -0.00000 -0.00005 -0.00001 -0.00007 1.90489 A33 1.90933 0.00000 0.00008 0.00000 0.00008 1.90940 A34 1.87512 0.00000 -0.00000 0.00001 0.00001 1.87513 D1 -2.89027 -0.00251 -0.00000 0.00000 -0.00000 -2.89027 D2 0.26360 -0.00157 -0.00018 -0.00004 -0.00022 0.26338 D3 -0.02682 0.00049 -0.00127 -0.00018 -0.00145 -0.02827 D4 2.06817 0.00049 -0.00143 -0.00020 -0.00162 2.06654 D5 -2.12280 0.00049 -0.00141 -0.00020 -0.00161 -2.12441 D6 3.10190 -0.00050 -0.00108 -0.00014 -0.00122 3.10068 D7 -1.08630 -0.00050 -0.00123 -0.00016 -0.00139 -1.08769 D8 1.00592 -0.00050 -0.00122 -0.00016 -0.00138 1.00454 D9 3.12275 -0.00000 -0.00146 0.00028 -0.00117 3.12157 D10 1.02267 -0.00000 -0.00150 0.00029 -0.00121 1.02146 D11 -1.05494 -0.00000 -0.00150 0.00030 -0.00120 -1.05614 D12 -3.13409 -0.00000 -0.00013 0.00001 -0.00012 -3.13421 D13 1.01644 -0.00000 -0.00012 0.00001 -0.00012 1.01632 D14 -1.00029 -0.00000 -0.00011 0.00000 -0.00011 -1.00041 D15 -1.04334 -0.00000 -0.00009 0.00001 -0.00008 -1.04342 D16 3.10719 -0.00000 -0.00008 0.00001 -0.00007 3.10711 D17 1.09045 -0.00000 -0.00007 0.00001 -0.00007 1.09039 D18 1.04421 0.00000 -0.00003 -0.00000 -0.00003 1.04418 D19 -1.08844 0.00000 -0.00002 -0.00000 -0.00003 -1.08847 D20 -3.10518 0.00000 -0.00002 -0.00001 -0.00002 -3.10520 D21 -3.14107 -0.00000 -0.00002 -0.00001 -0.00002 -3.14109 D22 -1.01098 0.00000 -0.00002 -0.00001 -0.00002 -1.01100 D23 1.01137 -0.00000 -0.00001 -0.00001 -0.00002 1.01135 D24 -1.04500 -0.00000 -0.00002 -0.00001 -0.00002 -1.04502 D25 1.08509 0.00000 -0.00002 -0.00001 -0.00002 1.08506 D26 3.10744 -0.00000 -0.00001 -0.00001 -0.00002 3.10742 D27 1.04601 -0.00000 -0.00002 -0.00001 -0.00003 1.04598 D28 -3.10709 -0.00000 -0.00002 -0.00001 -0.00002 -3.10711 D29 -1.08474 -0.00000 -0.00002 -0.00001 -0.00002 -1.08476 D30 -3.14120 -0.00000 -0.00002 -0.00002 -0.00004 -3.14123 D31 -1.02371 0.00000 -0.00002 -0.00001 -0.00004 -1.02375 D32 1.02372 -0.00000 -0.00003 -0.00001 -0.00004 1.02368 D33 1.01295 0.00000 -0.00001 -0.00002 -0.00003 1.01291 D34 3.13043 0.00000 -0.00002 -0.00002 -0.00004 3.13040 D35 -1.10532 -0.00000 -0.00003 -0.00001 -0.00004 -1.10536 D36 -1.01167 -0.00000 -0.00002 -0.00002 -0.00004 -1.01171 D37 1.10582 -0.00000 -0.00003 -0.00001 -0.00004 1.10578 D38 -3.12994 -0.00000 -0.00003 -0.00001 -0.00004 -3.12998 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003767 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-1.640412D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.796308 -1.607736 2.434320 2 6 0 -0.029132 -0.825062 1.929003 3 8 0 1.307975 -0.999060 2.120767 4 6 0 2.253603 0.040238 1.817506 5 6 0 6.138377 0.026366 2.265156 6 6 0 4.743334 0.547997 1.905830 7 6 0 3.638316 -0.481437 2.176222 8 6 0 -0.473757 0.344577 1.070283 9 1 0 -1.560181 0.311113 0.987358 10 1 0 -0.176371 1.302850 1.510446 11 1 0 -0.030497 0.291247 0.069532 12 1 0 2.016503 0.939530 2.401580 13 1 0 2.205743 0.303476 0.752565 14 1 0 3.826815 -1.397423 1.601711 15 1 0 3.640378 -0.769410 3.235041 16 1 0 4.538326 1.464636 2.476933 17 1 0 4.723914 0.837610 0.845525 18 1 0 6.908033 0.779490 2.063482 19 1 0 6.200028 -0.238916 3.327326 20 1 0 6.387283 -0.870088 1.684749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206849 0.000000 3 O 2.212874 1.361949 0.000000 4 C 3.521113 2.443778 1.437470 0.000000 5 C 7.126624 6.235069 4.940154 3.910505 0.000000 6 C 5.967757 4.966111 3.773761 2.542515 1.532109 7 C 4.582692 3.691798 2.387781 1.522582 2.552660 8 C 2.403365 1.517612 2.466465 2.844197 6.726760 9 H 2.521742 2.126429 3.350744 3.912475 7.809074 10 H 3.115988 2.173679 2.806166 2.755585 6.486527 11 H 3.128071 2.168819 2.768386 2.887131 6.553314 12 H 3.794937 2.742578 2.083026 1.098219 4.224017 13 H 3.936158 2.766273 2.091545 1.098036 4.222598 14 H 4.702206 3.911910 2.602434 2.142063 2.794755 15 H 4.585644 3.895399 2.595081 2.141981 2.795342 16 H 6.156266 5.138542 4.078212 2.771951 2.161858 17 H 6.243144 5.150713 4.082675 2.771820 2.161984 18 H 8.074234 7.121582 5.875982 4.719186 1.095554 19 H 7.184696 6.411030 5.095663 4.234591 1.096531 20 H 7.260163 6.421220 5.099619 4.234812 1.096566 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 C 5.287491 4.337575 0.000000 9 H 6.374481 5.391281 1.090097 0.000000 10 H 4.992958 4.263658 1.095660 1.781037 0.000000 11 H 5.121266 4.300625 1.095822 1.784021 1.766593 12 H 2.799049 2.167997 2.885779 3.897127 2.394748 13 H 2.798067 2.166831 2.698584 3.773244 2.692136 14 H 2.171901 1.097554 4.670321 5.684738 4.829627 15 H 2.172298 1.097283 4.780508 5.767618 4.672908 16 H 1.099279 2.165097 5.324864 6.382886 4.815459 17 H 1.099318 2.165448 5.225838 6.307707 4.967027 18 H 2.182743 3.506236 7.460994 8.549156 7.125205 19 H 2.182164 2.818904 7.069238 8.123966 6.807097 20 H 2.182294 2.819471 6.994774 8.064972 6.916184 11 12 13 14 15 11 H 0.000000 12 H 3.170004 0.000000 13 H 2.338258 1.777534 0.000000 14 H 4.480851 3.062412 2.498395 0.000000 15 H 4.961931 2.500421 3.061364 1.759809 0.000000 16 H 5.295900 2.577015 3.124529 3.076303 2.524282 17 H 4.848205 3.124383 2.575874 2.524277 3.076744 18 H 7.235842 4.905812 4.904756 3.800801 3.801212 19 H 7.050797 4.443830 4.783084 3.154683 2.615674 20 H 6.719042 4.784588 4.442015 2.615526 3.155793 16 17 18 19 20 16 H 0.000000 17 H 1.757583 0.000000 18 H 2.501176 2.501435 0.000000 19 H 2.527155 3.081746 1.770797 0.000000 20 H 3.081742 2.527316 1.770798 1.769605 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6288084 0.7083332 0.6542318 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9948269468 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000007 0.000382 -0.000097 Rot= 1.000000 -0.000086 -0.000009 -0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322359267 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000087893 -0.001166400 -0.001673956 2 6 -0.000038049 0.001323006 0.001480167 3 8 -0.000203071 0.000464698 0.001835776 4 6 0.000155077 -0.000620597 -0.001642130 5 6 0.000000103 0.000000226 0.000000125 6 6 -0.000000279 -0.000000155 -0.000000005 7 6 0.000000289 0.000000173 -0.000000243 8 6 -0.000000609 -0.000000407 -0.000000288 9 1 -0.000000292 -0.000000155 0.000000074 10 1 -0.000000411 -0.000000168 0.000000130 11 1 -0.000000680 -0.000000387 -0.000000371 12 1 -0.000000141 -0.000000522 -0.000000126 13 1 0.000000129 -0.000000189 0.000000308 14 1 0.000000060 0.000000054 0.000000007 15 1 0.000000017 -0.000000081 0.000000127 16 1 0.000000055 0.000000197 0.000000105 17 1 -0.000000014 0.000000137 0.000000090 18 1 -0.000000008 0.000000190 0.000000072 19 1 -0.000000095 0.000000165 0.000000066 20 1 0.000000027 0.000000215 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835776 RMS 0.000497428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513137 RMS 0.000335609 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-08 DEPred=-1.64D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 4.14D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00157 0.00229 0.00245 0.00274 0.00416 Eigenvalues --- 0.03436 0.03563 0.04019 0.04158 0.04621 Eigenvalues --- 0.05202 0.05421 0.05470 0.05826 0.06380 Eigenvalues --- 0.06589 0.07970 0.08295 0.10738 0.11161 Eigenvalues --- 0.12831 0.13828 0.13932 0.14521 0.15026 Eigenvalues --- 0.15485 0.16059 0.16596 0.17766 0.20169 Eigenvalues --- 0.20867 0.21980 0.24437 0.28362 0.29190 Eigenvalues --- 0.29650 0.31547 0.33077 0.33860 0.34305 Eigenvalues --- 0.34570 0.34686 0.34804 0.34819 0.34863 Eigenvalues --- 0.34894 0.35007 0.35064 0.35093 0.35562 Eigenvalues --- 0.36948 0.48546 0.900461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03550254D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80430 0.13561 0.06009 Iteration 1 RMS(Cart)= 0.00004540 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28061 -0.00000 0.00000 -0.00000 0.00000 2.28062 R2 2.57371 0.00000 -0.00000 -0.00000 -0.00000 2.57371 R3 2.86787 0.00000 0.00000 0.00000 0.00000 2.86787 R4 2.71642 -0.00000 -0.00000 0.00000 -0.00000 2.71642 R5 2.87726 0.00000 -0.00000 0.00000 0.00000 2.87726 R6 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 R7 2.07499 -0.00000 -0.00000 0.00000 -0.00000 2.07499 R8 2.89527 0.00000 0.00000 0.00000 0.00000 2.89527 R9 2.07030 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07214 -0.00000 -0.00000 -0.00000 -0.00000 2.07214 R11 2.07221 -0.00000 -0.00000 0.00000 -0.00000 2.07221 R12 2.89930 -0.00000 0.00000 -0.00000 -0.00000 2.89930 R13 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07408 -0.00000 0.00000 -0.00000 -0.00000 2.07408 R16 2.07356 0.00000 -0.00000 0.00000 0.00000 2.07356 R17 2.05999 0.00000 -0.00000 0.00000 0.00000 2.05999 R18 2.07050 -0.00000 -0.00000 0.00000 -0.00000 2.07050 R19 2.07080 0.00000 0.00000 0.00000 0.00000 2.07081 A1 2.07405 0.00001 0.00000 -0.00000 -0.00000 2.07405 A2 2.15377 -0.00002 -0.00001 -0.00000 -0.00001 2.15375 A3 2.05530 0.00000 0.00001 0.00000 0.00001 2.05531 A4 2.12207 0.00000 0.00002 -0.00001 0.00000 2.12207 A5 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 A6 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A7 1.92758 -0.00000 0.00001 -0.00001 -0.00000 1.92758 A8 1.93009 0.00000 0.00000 0.00000 0.00000 1.93009 A9 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A10 1.88608 0.00000 0.00000 0.00000 0.00000 1.88608 A11 1.94170 0.00000 -0.00000 0.00000 0.00000 1.94170 A12 1.93986 -0.00000 0.00000 -0.00000 -0.00000 1.93986 A13 1.94001 -0.00000 -0.00000 0.00000 -0.00000 1.94001 A14 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A15 1.88083 -0.00000 0.00000 -0.00000 -0.00000 1.88083 A16 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A17 1.96712 0.00000 -0.00000 0.00000 0.00000 1.96712 A18 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A19 1.90921 0.00000 -0.00000 0.00000 0.00000 1.90921 A20 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A21 1.91137 -0.00000 0.00000 -0.00000 -0.00000 1.91137 A22 1.85263 -0.00000 -0.00000 -0.00000 -0.00000 1.85263 A23 1.96449 0.00000 -0.00000 0.00000 -0.00000 1.96449 A24 1.89527 -0.00000 -0.00000 0.00000 0.00000 1.89527 A25 1.89544 -0.00000 0.00000 -0.00000 0.00000 1.89544 A26 1.92200 -0.00000 0.00000 -0.00000 0.00000 1.92200 A27 1.92282 0.00000 -0.00000 0.00000 0.00000 1.92282 A28 1.86058 -0.00000 -0.00000 -0.00000 -0.00000 1.86058 A29 1.88744 -0.00000 -0.00000 -0.00000 -0.00001 1.88743 A30 1.94683 0.00000 0.00001 0.00000 0.00001 1.94684 A31 1.93984 0.00000 -0.00001 0.00000 -0.00001 1.93984 A32 1.90489 -0.00000 0.00001 -0.00001 0.00000 1.90489 A33 1.90940 -0.00000 -0.00000 -0.00000 -0.00001 1.90940 A34 1.87513 0.00000 -0.00000 0.00001 0.00001 1.87513 D1 -2.89027 -0.00251 -0.00000 0.00000 0.00000 -2.89027 D2 0.26338 -0.00157 0.00002 -0.00001 0.00001 0.26339 D3 -0.02827 0.00050 0.00011 0.00000 0.00011 -0.02815 D4 2.06654 0.00050 0.00013 -0.00001 0.00012 2.06666 D5 -2.12441 0.00050 0.00013 0.00000 0.00013 -2.12428 D6 3.10068 -0.00050 0.00009 0.00001 0.00010 3.10078 D7 -1.08769 -0.00050 0.00011 -0.00000 0.00010 -1.08759 D8 1.00454 -0.00050 0.00011 0.00001 0.00012 1.00465 D9 3.12157 0.00000 0.00003 0.00000 0.00004 3.12161 D10 1.02146 -0.00000 0.00004 -0.00000 0.00003 1.02149 D11 -1.05614 -0.00000 0.00003 0.00000 0.00004 -1.05610 D12 -3.13421 0.00000 0.00001 -0.00001 0.00000 -3.13421 D13 1.01632 0.00000 0.00001 -0.00001 0.00000 1.01632 D14 -1.00041 0.00000 0.00001 -0.00001 0.00000 -1.00041 D15 -1.04342 -0.00000 0.00000 -0.00000 -0.00000 -1.04342 D16 3.10711 -0.00000 0.00000 -0.00000 -0.00000 3.10711 D17 1.09039 -0.00000 0.00000 -0.00000 -0.00000 1.09038 D18 1.04418 -0.00000 0.00000 -0.00000 0.00000 1.04418 D19 -1.08847 -0.00000 0.00000 -0.00000 0.00000 -1.08847 D20 -3.10520 0.00000 0.00000 -0.00000 0.00000 -3.10520 D21 -3.14109 -0.00000 0.00000 -0.00001 -0.00000 -3.14110 D22 -1.01100 0.00000 0.00000 -0.00000 -0.00000 -1.01101 D23 1.01135 -0.00000 0.00000 -0.00001 -0.00000 1.01135 D24 -1.04502 -0.00000 0.00000 -0.00001 -0.00000 -1.04503 D25 1.08506 0.00000 0.00000 -0.00000 -0.00000 1.08506 D26 3.10742 -0.00000 0.00000 -0.00001 -0.00000 3.10741 D27 1.04598 -0.00000 0.00000 -0.00001 -0.00000 1.04598 D28 -3.10711 0.00000 0.00000 -0.00000 -0.00000 -3.10712 D29 -1.08476 -0.00000 0.00000 -0.00001 -0.00000 -1.08476 D30 -3.14123 -0.00000 0.00000 -0.00001 -0.00000 -3.14124 D31 -1.02375 -0.00000 0.00000 -0.00001 -0.00000 -1.02375 D32 1.02368 -0.00000 0.00000 -0.00001 -0.00000 1.02368 D33 1.01291 0.00000 0.00000 -0.00001 -0.00000 1.01291 D34 3.13040 0.00000 0.00000 -0.00001 -0.00000 3.13039 D35 -1.10536 0.00000 0.00000 -0.00001 -0.00000 -1.10536 D36 -1.01171 -0.00000 0.00000 -0.00001 -0.00000 -1.01171 D37 1.10578 -0.00000 0.00000 -0.00001 -0.00000 1.10577 D38 -3.12998 -0.00000 0.00000 -0.00001 -0.00000 -3.12998 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.467071D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3619 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4375 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5226 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R7 R(4,13) 1.098 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0957 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.8346 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.4017 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.7599 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.5854 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5087 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.7439 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.4425 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5858 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5042 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0645 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2511 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1459 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1541 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7658 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7634 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5878 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7074 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3819 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3895 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4882 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5133 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1478 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5572 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5912 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6005 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1222 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1695 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6036 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.1421 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.5451 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1449 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.1424 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.4007 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4368 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -165.6 -DE/DX = -0.0025 ! ! D2 D(8,2,3,4) 15.0903 -DE/DX = -0.0016 ! ! D3 D(1,2,8,9) -1.6196 -DE/DX = 0.0005 ! ! D4 D(1,2,8,10) 118.4043 -DE/DX = 0.0005 ! ! D5 D(1,2,8,11) -121.7198 -DE/DX = 0.0005 ! ! D6 D(3,2,8,9) 177.6559 -DE/DX = -0.0005 ! ! D7 D(3,2,8,10) -62.3201 -DE/DX = -0.0005 ! ! D8 D(3,2,8,11) 57.5558 -DE/DX = -0.0005 ! ! D9 D(2,3,4,7) 178.8531 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.5253 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -60.5121 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5772 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.231 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.3191 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7837 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 178.0245 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4745 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8269 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3649 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.915 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9713 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9263 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9461 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8754 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1696 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0419 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9304 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0246 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1522 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9793 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6565 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6525 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0356 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3585 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3325 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9665 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3563 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467298 RMS(Int)= 0.00408261 Iteration 2 RMS(Cart)= 0.00015094 RMS(Int)= 0.00408058 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00408058 Iteration 1 RMS(Cart)= 0.00563289 RMS(Int)= 0.00156622 Iteration 2 RMS(Cart)= 0.00216227 RMS(Int)= 0.00174157 Iteration 3 RMS(Cart)= 0.00082987 RMS(Int)= 0.00188781 Iteration 4 RMS(Cart)= 0.00031849 RMS(Int)= 0.00195267 Iteration 5 RMS(Cart)= 0.00012223 RMS(Int)= 0.00197868 Iteration 6 RMS(Cart)= 0.00004691 RMS(Int)= 0.00198882 Iteration 7 RMS(Cart)= 0.00001800 RMS(Int)= 0.00199274 Iteration 8 RMS(Cart)= 0.00000691 RMS(Int)= 0.00199424 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199482 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199504 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.797279 -1.573201 2.480286 2 6 0 -0.029230 -0.820947 1.931758 3 8 0 1.308471 -0.998258 2.116205 4 6 0 2.253251 0.045904 1.827332 5 6 0 6.139477 0.024137 2.261897 6 6 0 4.743336 0.551869 1.915973 7 6 0 3.639061 -0.481864 2.172674 8 6 0 -0.474692 0.332320 1.051567 9 1 0 -1.562787 0.310777 0.988844 10 1 0 -0.157472 1.297511 1.461851 11 1 0 -0.050292 0.248031 0.044743 12 1 0 2.018208 0.935286 2.427217 13 1 0 2.201925 0.327004 0.767118 14 1 0 3.825530 -1.388095 1.582230 15 1 0 3.644565 -0.787590 3.226502 16 1 0 4.540345 1.458814 2.503072 17 1 0 4.720470 0.859258 0.860743 18 1 0 6.908578 0.780474 2.070365 19 1 0 6.204583 -0.258956 3.319262 20 1 0 6.386338 -0.862474 1.665693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206926 0.000000 3 O 2.212984 1.361948 0.000000 4 C 3.514767 2.443779 1.437474 0.000000 5 C 7.121641 6.235070 4.940155 3.910507 0.000000 6 C 5.960939 4.966111 3.773763 2.542515 1.532114 7 C 4.578947 3.691799 2.387782 1.522586 2.552660 8 C 2.403395 1.517628 2.466488 2.850530 6.731055 9 H 2.521859 2.126425 3.350916 3.916040 7.812022 10 H 3.112483 2.173735 2.801379 2.740745 6.474034 11 H 3.131572 2.168867 2.773163 2.919725 6.578688 12 H 3.771245 2.742596 2.083038 1.098229 4.224024 13 H 3.942201 2.766266 2.091558 1.098046 4.222606 14 H 4.712870 3.911905 2.602439 2.142076 2.794762 15 H 4.572090 3.895414 2.595087 2.141996 2.795344 16 H 6.138718 5.138552 4.078220 2.771955 2.161871 17 H 6.243824 5.150710 4.082682 2.771825 2.161999 18 H 8.067717 7.121582 5.875984 4.719187 1.095557 19 H 7.173367 6.411039 5.095667 4.234598 1.096541 20 H 7.264507 6.421217 5.099621 4.234819 1.096577 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.293696 4.340823 0.000000 9 H 6.378471 5.393418 1.090114 0.000000 10 H 4.977965 4.252659 1.095699 1.781092 0.000000 11 H 5.154871 4.321130 1.095863 1.784070 1.766661 12 H 2.799054 2.168011 2.910418 3.909278 2.407638 13 H 2.798071 2.166844 2.691694 3.771271 2.644106 14 H 2.171914 1.097565 4.661904 5.680866 4.805339 15 H 2.172311 1.097294 4.790911 5.773218 4.681574 16 H 1.099290 2.165111 5.341016 6.392112 4.814524 17 H 1.099328 2.165460 5.225303 6.308452 4.934341 18 H 2.182743 3.506238 7.466690 8.553030 7.111025 19 H 2.182178 2.818910 7.078472 8.129421 6.807960 20 H 2.182307 2.819473 6.991311 8.063699 6.894095 11 12 13 14 15 11 H 0.000000 12 H 3.229117 0.000000 13 H 2.366547 1.777551 0.000000 14 H 4.479149 3.062436 2.498412 0.000000 15 H 4.984785 2.500439 3.061389 1.759825 0.000000 16 H 5.346337 2.577016 3.124538 3.076328 2.524302 17 H 4.878487 3.124395 2.575875 2.524293 3.076768 18 H 7.267222 4.905816 4.904760 3.800808 3.801217 19 H 7.078346 4.443838 4.783101 3.154699 2.615673 20 H 6.729853 4.784603 4.442028 2.615527 3.155797 16 17 18 19 20 16 H 0.000000 17 H 1.757600 0.000000 18 H 2.501181 2.501441 0.000000 19 H 2.527171 3.081771 1.770810 0.000000 20 H 3.081765 2.527336 1.770811 1.769622 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6189207 0.7081975 0.6545953 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9745687876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000540 -0.021436 0.004245 Rot= 0.999987 0.004994 -0.000223 0.000983 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322034019 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000037755 -0.002166175 -0.003121727 2 6 -0.000252416 0.003762510 0.004672817 3 8 0.000033221 -0.000097466 0.001665120 4 6 0.000137694 -0.000831883 -0.002408631 5 6 0.000000714 -0.000000774 0.000007168 6 6 -0.000002285 0.000006913 -0.000002838 7 6 -0.000001544 0.000014367 0.000018888 8 6 0.000095726 -0.000640761 -0.000840483 9 1 -0.000002599 0.000002532 -0.000055850 10 1 -0.000016579 -0.000162426 0.000114264 11 1 0.000072352 0.000101484 -0.000065313 12 1 -0.000145588 -0.000060539 0.000079680 13 1 0.000056796 0.000071360 -0.000036661 14 1 -0.000002239 0.000004256 -0.000009976 15 1 -0.000011706 0.000001363 -0.000014793 16 1 0.000002683 -0.000008259 -0.000003241 17 1 0.000000534 -0.000001084 0.000006320 18 1 -0.000000113 -0.000001922 0.000000647 19 1 -0.000001211 0.000002480 -0.000007724 20 1 -0.000001198 0.000004023 0.000002335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672817 RMS 0.001008473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003863972 RMS 0.000548678 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.00229 0.00245 0.00274 0.00416 Eigenvalues --- 0.03437 0.03563 0.04019 0.04158 0.04621 Eigenvalues --- 0.05202 0.05421 0.05470 0.05826 0.06380 Eigenvalues --- 0.06589 0.07970 0.08295 0.10738 0.11161 Eigenvalues --- 0.12831 0.13828 0.13931 0.14520 0.15026 Eigenvalues --- 0.15485 0.16059 0.16596 0.17766 0.20180 Eigenvalues --- 0.20866 0.21987 0.24441 0.28362 0.29191 Eigenvalues --- 0.29650 0.31548 0.33077 0.33868 0.34305 Eigenvalues --- 0.34571 0.34686 0.34804 0.34819 0.34863 Eigenvalues --- 0.34896 0.35007 0.35066 0.35094 0.35562 Eigenvalues --- 0.36949 0.48547 0.900461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.20988005D-05 EMin= 1.56574735D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686473 RMS(Int)= 0.00005877 Iteration 2 RMS(Cart)= 0.00010987 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001695 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28076 -0.00009 0.00000 -0.00033 -0.00033 2.28043 R2 2.57371 0.00009 0.00000 0.00069 0.00069 2.57440 R3 2.86790 -0.00008 0.00000 -0.00009 -0.00009 2.86781 R4 2.71643 -0.00008 0.00000 0.00017 0.00017 2.71660 R5 2.87727 -0.00002 0.00000 -0.00010 -0.00010 2.87717 R6 2.07535 0.00003 0.00000 0.00000 0.00000 2.07536 R7 2.07501 0.00005 0.00000 0.00014 0.00014 2.07515 R8 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89527 R9 2.07030 -0.00000 0.00000 -0.00000 -0.00000 2.07030 R10 2.07216 -0.00001 0.00000 -0.00002 -0.00002 2.07214 R11 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R12 2.89931 -0.00000 0.00000 -0.00001 -0.00001 2.89930 R13 2.07736 -0.00001 0.00000 -0.00003 -0.00003 2.07733 R14 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R15 2.07410 0.00000 0.00000 0.00004 0.00004 2.07414 R16 2.07358 -0.00001 0.00000 -0.00006 -0.00006 2.07352 R17 2.06002 0.00001 0.00000 0.00003 0.00003 2.06004 R18 2.07057 -0.00010 0.00000 0.00005 0.00005 2.07062 R19 2.07088 0.00008 0.00000 -0.00015 -0.00015 2.07073 A1 2.07412 0.00039 0.00000 0.00142 0.00133 2.07545 A2 2.15369 0.00005 0.00000 0.00053 0.00043 2.15412 A3 2.05531 -0.00042 0.00000 -0.00168 -0.00178 2.05353 A4 2.12206 -0.00057 0.00000 -0.00280 -0.00280 2.11926 A5 1.87637 0.00005 0.00000 0.00016 0.00016 1.87653 A6 1.91539 -0.00018 0.00000 -0.00112 -0.00112 1.91427 A7 1.92759 0.00009 0.00000 0.00073 0.00073 1.92832 A8 1.93009 0.00008 0.00000 0.00026 0.00026 1.93035 A9 1.92866 -0.00005 0.00000 -0.00016 -0.00016 1.92850 A10 1.88608 0.00001 0.00000 0.00012 0.00012 1.88621 A11 1.94169 0.00000 0.00000 0.00002 0.00002 1.94171 A12 1.93986 -0.00000 0.00000 -0.00002 -0.00002 1.93984 A13 1.94001 -0.00000 0.00000 -0.00000 -0.00000 1.94000 A14 1.88087 -0.00000 0.00000 0.00000 0.00000 1.88087 A15 1.88083 -0.00000 0.00000 -0.00000 -0.00000 1.88083 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87777 A17 1.96711 -0.00000 0.00000 -0.00002 -0.00002 1.96709 A18 1.90908 -0.00000 0.00000 -0.00002 -0.00002 1.90906 A19 1.90921 0.00000 0.00000 0.00002 0.00002 1.90923 A20 1.91093 0.00000 0.00000 -0.00003 -0.00003 1.91090 A21 1.91137 0.00000 0.00000 0.00004 0.00004 1.91141 A22 1.85263 0.00000 0.00000 0.00001 0.00001 1.85264 A23 1.96449 0.00001 0.00000 0.00007 0.00007 1.96455 A24 1.89528 -0.00001 0.00000 -0.00008 -0.00008 1.89520 A25 1.89544 -0.00001 0.00000 -0.00004 -0.00004 1.89540 A26 1.92200 -0.00000 0.00000 -0.00010 -0.00010 1.92190 A27 1.92282 0.00000 0.00000 0.00012 0.00012 1.92294 A28 1.86058 0.00000 0.00000 0.00004 0.00004 1.86062 A29 1.88739 0.00008 0.00000 0.00081 0.00081 1.88821 A30 1.94685 -0.00028 0.00000 -0.00106 -0.00106 1.94578 A31 1.93985 0.00015 0.00000 -0.00012 -0.00012 1.93973 A32 1.90491 0.00005 0.00000 -0.00110 -0.00110 1.90381 A33 1.90940 -0.00003 0.00000 0.00132 0.00132 1.91073 A34 1.87513 0.00003 0.00000 0.00016 0.00016 1.87529 D1 -2.82743 -0.00386 0.00000 0.00000 -0.00000 -2.82743 D2 0.30253 -0.00149 0.00000 0.02454 0.02455 0.32708 D3 -0.04059 0.00123 0.00000 -0.00712 -0.00712 -0.04770 D4 2.05423 0.00118 0.00000 -0.00859 -0.00859 2.04564 D5 -2.13671 0.00113 0.00000 -0.00919 -0.00919 -2.14590 D6 3.11321 -0.00125 0.00000 -0.03287 -0.03287 3.08034 D7 -1.07516 -0.00131 0.00000 -0.03435 -0.03435 -1.10950 D8 1.01709 -0.00136 0.00000 -0.03495 -0.03495 0.98215 D9 3.12161 -0.00001 0.00000 -0.01606 -0.01606 3.10555 D10 1.02150 -0.00003 0.00000 -0.01582 -0.01582 1.00567 D11 -1.05610 0.00002 0.00000 -0.01573 -0.01573 -1.07183 D12 -3.13421 0.00009 0.00000 0.00050 0.00050 -3.13371 D13 1.01632 0.00009 0.00000 0.00064 0.00064 1.01696 D14 -1.00041 0.00009 0.00000 0.00066 0.00066 -0.99975 D15 -1.04342 -0.00005 0.00000 -0.00061 -0.00061 -1.04404 D16 3.10711 -0.00005 0.00000 -0.00047 -0.00047 3.10664 D17 1.09038 -0.00005 0.00000 -0.00045 -0.00045 1.08993 D18 1.04418 -0.00002 0.00000 -0.00040 -0.00040 1.04378 D19 -1.08847 -0.00003 0.00000 -0.00026 -0.00026 -1.08873 D20 -3.10520 -0.00002 0.00000 -0.00024 -0.00024 -3.10544 D21 -3.14110 0.00000 0.00000 0.00003 0.00003 -3.14106 D22 -1.01101 -0.00000 0.00000 -0.00003 -0.00003 -1.01104 D23 1.01135 -0.00000 0.00000 -0.00002 -0.00002 1.01133 D24 -1.04503 0.00000 0.00000 0.00003 0.00003 -1.04499 D25 1.08506 -0.00000 0.00000 -0.00003 -0.00003 1.08503 D26 3.10741 -0.00000 0.00000 -0.00002 -0.00002 3.10740 D27 1.04598 0.00000 0.00000 0.00002 0.00002 1.04600 D28 -3.10712 -0.00000 0.00000 -0.00004 -0.00004 -3.10716 D29 -1.08476 -0.00000 0.00000 -0.00003 -0.00003 -1.08479 D30 -3.14124 -0.00000 0.00000 0.00006 0.00006 -3.14118 D31 -1.02375 -0.00000 0.00000 -0.00007 -0.00007 -1.02383 D32 1.02368 0.00000 0.00000 -0.00002 -0.00002 1.02366 D33 1.01291 -0.00000 0.00000 0.00011 0.00011 1.01302 D34 3.13039 -0.00000 0.00000 -0.00002 -0.00002 3.13038 D35 -1.10536 0.00000 0.00000 0.00004 0.00004 -1.10532 D36 -1.01171 -0.00000 0.00000 0.00009 0.00009 -1.01162 D37 1.10577 -0.00000 0.00000 -0.00004 -0.00004 1.10573 D38 -3.12998 0.00000 0.00000 0.00002 0.00002 -3.12997 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.029080 0.001800 NO RMS Displacement 0.006870 0.001200 NO Predicted change in Energy=-3.621524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.797912 -1.567336 2.488901 2 6 0 -0.030039 -0.813860 1.942187 3 8 0 1.308776 -1.000591 2.111328 4 6 0 2.253468 0.044215 1.824049 5 6 0 6.139263 0.024193 2.262303 6 6 0 4.743164 0.551599 1.915721 7 6 0 3.639233 -0.483077 2.170066 8 6 0 -0.474613 0.332777 1.053014 9 1 0 -1.561573 0.301866 0.975921 10 1 0 -0.172236 1.301539 1.466153 11 1 0 -0.034904 0.250549 0.052699 12 1 0 2.016777 0.932366 2.425112 13 1 0 2.203270 0.326925 0.764132 14 1 0 3.826825 -1.388397 1.578542 15 1 0 3.643827 -0.790218 3.223452 16 1 0 4.539114 1.457637 2.503823 17 1 0 4.721132 0.860364 0.860885 18 1 0 6.908143 0.781186 2.072499 19 1 0 6.203487 -0.260230 3.319352 20 1 0 6.387181 -0.861507 1.665195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206753 0.000000 3 O 2.214023 1.362315 0.000000 4 C 3.514263 2.442263 1.437564 0.000000 5 C 7.121005 6.234187 4.940301 3.910482 0.000000 6 C 5.960030 4.964740 3.773934 2.542525 1.532112 7 C 4.578813 3.691192 2.387949 1.522534 2.552642 8 C 2.403482 1.517581 2.465437 2.849595 6.730599 9 H 2.523134 2.126996 3.350291 3.916662 7.812474 10 H 3.109329 2.172957 2.812374 2.755538 6.488488 11 H 3.134003 2.168676 2.758402 2.901190 6.561549 12 H 3.764978 2.733492 2.082319 1.098232 4.224473 13 H 3.945903 2.770717 2.092213 1.098122 4.222346 14 H 4.716881 3.916341 2.602850 2.141986 2.794693 15 H 4.568646 3.890949 2.594907 2.141893 2.795402 16 H 6.134700 5.133448 4.078238 2.772009 2.161843 17 H 6.245320 5.152268 4.083006 2.771851 2.162001 18 H 8.066736 7.120359 5.876150 4.719200 1.095555 19 H 7.170619 6.407803 5.095651 4.234533 1.096528 20 H 7.266516 6.423371 5.099860 4.234755 1.096570 6 7 8 9 10 6 C 0.000000 7 C 1.534246 0.000000 8 C 5.293142 4.340179 0.000000 9 H 6.379287 5.393561 1.090128 0.000000 10 H 4.992562 4.267041 1.095726 1.780430 0.000000 11 H 5.137258 4.303572 1.095781 1.784850 1.766718 12 H 2.799580 2.168153 2.906749 3.911813 2.418195 13 H 2.797803 2.166736 2.693426 3.770878 2.661904 14 H 2.171855 1.097587 4.662724 5.679346 4.820879 15 H 2.172367 1.097260 4.788890 5.774100 4.693174 16 H 1.099275 2.165075 5.339253 6.394425 4.826794 17 H 1.099318 2.165479 5.225996 6.308529 4.950357 18 H 2.182755 3.506231 7.466291 8.553848 7.125319 19 H 2.182152 2.818851 7.077074 8.130423 6.820800 20 H 2.182297 2.819454 6.991802 8.062954 6.909727 11 12 13 14 15 11 H 0.000000 12 H 3.209769 0.000000 13 H 2.349764 1.777694 0.000000 14 H 4.464000 3.062499 2.498305 0.000000 15 H 4.966884 2.500387 3.061286 1.759839 0.000000 16 H 5.327918 2.577652 3.124293 3.076266 2.524333 17 H 4.862604 3.124984 2.575568 2.524232 3.076806 18 H 7.250315 4.906388 4.904488 3.800737 3.801284 19 H 7.060414 4.444152 4.782849 3.154632 2.615711 20 H 6.714163 4.784964 4.441779 2.615443 3.155826 16 17 18 19 20 16 H 0.000000 17 H 1.757586 0.000000 18 H 2.501184 2.501458 0.000000 19 H 2.527111 3.081747 1.770799 0.000000 20 H 3.081732 2.527345 1.770802 1.769608 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6175964 0.7083063 0.6547622 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9894827123 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001953 -0.001131 0.003284 Rot= 1.000000 0.000666 -0.000287 0.000287 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322070167 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000068692 -0.001545589 -0.002044416 2 6 -0.000013546 0.001804436 0.001781405 3 8 -0.000236971 0.000428438 0.002359600 4 6 0.000146939 -0.000707014 -0.002088862 5 6 -0.000000564 0.000000463 -0.000000118 6 6 0.000000803 0.000000512 -0.000000178 7 6 0.000002245 -0.000000210 0.000000654 8 6 0.000036568 0.000006518 -0.000004049 9 1 -0.000000332 -0.000000069 -0.000001788 10 1 0.000002828 0.000004568 0.000002355 11 1 0.000003883 -0.000001170 0.000000418 12 1 0.000001159 0.000003000 0.000000994 13 1 -0.000010654 0.000004977 -0.000005956 14 1 -0.000000261 0.000000842 0.000000078 15 1 -0.000000767 0.000000608 -0.000000658 16 1 -0.000000586 -0.000000310 0.000000061 17 1 -0.000000521 -0.000000147 0.000000297 18 1 0.000000015 0.000000275 -0.000000006 19 1 0.000000346 -0.000000033 0.000000097 20 1 0.000000725 -0.000000096 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359600 RMS 0.000628446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003157383 RMS 0.000421882 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-05 DEPred=-3.62D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.1852D+00 2.1364D-01 Trust test= 9.98D-01 RLast= 7.12D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00229 0.00245 0.00274 0.00417 Eigenvalues --- 0.03428 0.03562 0.04019 0.04158 0.04621 Eigenvalues --- 0.05201 0.05421 0.05470 0.05829 0.06377 Eigenvalues --- 0.06589 0.07970 0.08295 0.10740 0.11162 Eigenvalues --- 0.12832 0.13828 0.13934 0.14521 0.15026 Eigenvalues --- 0.15490 0.16060 0.16596 0.17766 0.20166 Eigenvalues --- 0.20867 0.21977 0.24435 0.28308 0.29179 Eigenvalues --- 0.29636 0.31545 0.33063 0.33845 0.34301 Eigenvalues --- 0.34568 0.34686 0.34804 0.34818 0.34861 Eigenvalues --- 0.34887 0.35007 0.35062 0.35093 0.35562 Eigenvalues --- 0.36948 0.48443 0.900451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.36951612D-08 EMin= 1.57825457D-03 Quartic linear search produced a step of 0.00234. Iteration 1 RMS(Cart)= 0.00092049 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28043 -0.00000 -0.00000 -0.00002 -0.00002 2.28041 R2 2.57440 -0.00003 0.00000 0.00005 0.00005 2.57445 R3 2.86781 -0.00000 -0.00000 -0.00001 -0.00001 2.86780 R4 2.71660 0.00000 0.00000 0.00004 0.00004 2.71664 R5 2.87717 0.00000 -0.00000 0.00000 0.00000 2.87717 R6 2.07536 0.00000 0.00000 0.00002 0.00002 2.07538 R7 2.07515 0.00001 0.00000 -0.00000 -0.00000 2.07515 R8 2.89527 0.00000 -0.00000 -0.00000 -0.00000 2.89527 R9 2.07030 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07214 0.00000 -0.00000 0.00000 0.00000 2.07214 R11 2.07222 0.00000 -0.00000 0.00000 0.00000 2.07222 R12 2.89930 -0.00000 -0.00000 0.00000 0.00000 2.89931 R13 2.07733 -0.00000 -0.00000 -0.00000 -0.00000 2.07733 R14 2.07741 -0.00000 -0.00000 0.00000 -0.00000 2.07741 R15 2.07414 -0.00000 0.00000 -0.00000 -0.00000 2.07414 R16 2.07352 -0.00000 -0.00000 -0.00000 -0.00000 2.07352 R17 2.06004 0.00000 0.00000 0.00001 0.00001 2.06005 R18 2.07062 0.00001 0.00000 0.00001 0.00001 2.07063 R19 2.07073 0.00000 -0.00000 -0.00001 -0.00001 2.07072 A1 2.07545 0.00002 0.00000 -0.00002 -0.00002 2.07543 A2 2.15412 0.00004 0.00000 0.00024 0.00024 2.15436 A3 2.05353 -0.00007 -0.00000 -0.00022 -0.00022 2.05331 A4 2.11926 -0.00010 -0.00001 -0.00026 -0.00027 2.11899 A5 1.87653 0.00000 0.00000 0.00002 0.00002 1.87655 A6 1.91427 0.00000 -0.00000 -0.00004 -0.00004 1.91423 A7 1.92832 -0.00001 0.00000 0.00003 0.00003 1.92835 A8 1.93035 -0.00000 0.00000 -0.00002 -0.00002 1.93033 A9 1.92850 0.00001 -0.00000 0.00003 0.00003 1.92853 A10 1.88621 -0.00000 0.00000 -0.00003 -0.00003 1.88618 A11 1.94171 -0.00000 0.00000 -0.00000 -0.00000 1.94171 A12 1.93984 0.00000 -0.00000 0.00000 0.00000 1.93985 A13 1.94000 0.00000 -0.00000 0.00001 0.00001 1.94001 A14 1.88087 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88083 -0.00000 -0.00000 -0.00000 -0.00000 1.88082 A16 1.87777 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96709 0.00000 -0.00000 0.00001 0.00001 1.96710 A18 1.90906 -0.00000 -0.00000 0.00001 0.00000 1.90906 A19 1.90923 -0.00000 0.00000 0.00000 0.00000 1.90923 A20 1.91090 -0.00000 -0.00000 -0.00001 -0.00001 1.91089 A21 1.91141 -0.00000 0.00000 -0.00001 -0.00001 1.91140 A22 1.85264 0.00000 0.00000 0.00000 0.00000 1.85264 A23 1.96455 0.00000 0.00000 0.00000 0.00000 1.96455 A24 1.89520 -0.00000 -0.00000 0.00000 0.00000 1.89520 A25 1.89540 -0.00000 -0.00000 -0.00001 -0.00001 1.89539 A26 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A27 1.92294 0.00000 0.00000 -0.00000 -0.00000 1.92294 A28 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A29 1.88821 0.00000 0.00000 0.00006 0.00006 1.88827 A30 1.94578 -0.00000 -0.00000 -0.00003 -0.00003 1.94575 A31 1.93973 -0.00000 -0.00000 -0.00003 -0.00003 1.93970 A32 1.90381 0.00000 -0.00000 0.00001 0.00001 1.90382 A33 1.91073 0.00000 0.00000 -0.00002 -0.00001 1.91071 A34 1.87529 0.00000 0.00000 0.00000 0.00000 1.87529 D1 -2.82743 -0.00316 -0.00000 0.00000 0.00000 -2.82743 D2 0.32708 -0.00197 0.00006 -0.00008 -0.00003 0.32705 D3 -0.04770 0.00062 -0.00002 -0.00015 -0.00017 -0.04787 D4 2.04564 0.00062 -0.00002 -0.00011 -0.00013 2.04550 D5 -2.14590 0.00062 -0.00002 -0.00015 -0.00017 -2.14607 D6 3.08034 -0.00063 -0.00008 -0.00007 -0.00014 3.08020 D7 -1.10950 -0.00062 -0.00008 -0.00003 -0.00011 -1.10961 D8 0.98215 -0.00063 -0.00008 -0.00007 -0.00015 0.98200 D9 3.10555 0.00000 -0.00004 0.00137 0.00133 3.10688 D10 1.00567 0.00000 -0.00004 0.00140 0.00136 1.00703 D11 -1.07183 0.00001 -0.00004 0.00143 0.00140 -1.07043 D12 -3.13371 -0.00000 0.00000 0.00009 0.00009 -3.13362 D13 1.01696 -0.00000 0.00000 0.00009 0.00009 1.01706 D14 -0.99975 -0.00000 0.00000 0.00009 0.00009 -0.99966 D15 -1.04404 0.00000 -0.00000 0.00005 0.00005 -1.04399 D16 3.10664 0.00000 -0.00000 0.00005 0.00005 3.10668 D17 1.08993 0.00000 -0.00000 0.00004 0.00004 1.08997 D18 1.04378 0.00000 -0.00000 0.00003 0.00003 1.04381 D19 -1.08873 0.00000 -0.00000 0.00003 0.00003 -1.08870 D20 -3.10544 0.00000 -0.00000 0.00002 0.00002 -3.10542 D21 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14106 D22 -1.01104 -0.00000 -0.00000 0.00000 0.00000 -1.01104 D23 1.01133 0.00000 -0.00000 0.00001 0.00001 1.01133 D24 -1.04499 -0.00000 0.00000 0.00000 0.00000 -1.04499 D25 1.08503 -0.00000 -0.00000 0.00000 0.00000 1.08503 D26 3.10740 0.00000 -0.00000 0.00001 0.00001 3.10740 D27 1.04600 0.00000 0.00000 0.00001 0.00001 1.04601 D28 -3.10716 -0.00000 -0.00000 0.00000 0.00000 -3.10715 D29 -1.08479 0.00000 -0.00000 0.00001 0.00001 -1.08478 D30 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D31 -1.02383 -0.00000 -0.00000 0.00000 0.00000 -1.02382 D32 1.02366 0.00000 -0.00000 0.00001 0.00001 1.02367 D33 1.01302 -0.00000 0.00000 -0.00000 -0.00000 1.01302 D34 3.13038 -0.00000 -0.00000 -0.00000 -0.00000 3.13037 D35 -1.10532 0.00000 0.00000 0.00000 0.00000 -1.10532 D36 -1.01162 0.00000 0.00000 0.00000 0.00000 -1.01161 D37 1.10573 0.00000 -0.00000 0.00001 0.00001 1.10574 D38 -3.12997 0.00000 0.00000 0.00001 0.00001 -3.12995 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003074 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-4.011669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.798409 -1.566916 2.489130 2 6 0 -0.030203 -0.813775 1.942447 3 8 0 1.308527 -1.000468 2.112500 4 6 0 2.253158 0.044387 1.825090 5 6 0 6.139145 0.024156 2.261670 6 6 0 4.742902 0.551701 1.915888 7 6 0 3.639063 -0.483054 2.170318 8 6 0 -0.473874 0.332477 1.052335 9 1 0 -1.560773 0.301723 0.974294 10 1 0 -0.171676 1.301391 1.465261 11 1 0 -0.033309 0.249674 0.052447 12 1 0 2.016770 0.932355 2.426564 13 1 0 2.202470 0.327478 0.765298 14 1 0 3.826390 -1.388156 1.578378 15 1 0 3.644099 -0.790582 3.223587 16 1 0 4.539106 1.457518 2.504417 17 1 0 4.720417 0.860860 0.861177 18 1 0 6.907946 0.781218 2.071824 19 1 0 6.203827 -0.260668 3.318584 20 1 0 6.386809 -0.861319 1.664123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206741 0.000000 3 O 2.214022 1.362340 0.000000 4 C 3.514159 2.442121 1.437587 0.000000 5 C 7.121300 6.234171 4.940342 3.910487 0.000000 6 C 5.960141 4.964652 3.773966 2.542526 1.532111 7 C 4.579035 3.691181 2.387982 1.522534 2.552649 8 C 2.403622 1.517577 2.465289 2.849009 6.729753 9 H 2.523438 2.127041 3.350239 3.916139 7.811730 10 H 3.109387 2.172936 2.812201 2.754878 6.487839 11 H 3.134135 2.168648 2.758114 2.900403 6.559781 12 H 3.765037 2.733759 2.082318 1.098243 4.224452 13 H 3.945327 2.770013 2.092255 1.098121 4.222386 14 H 4.717011 3.916091 2.602926 2.141987 2.794701 15 H 4.569245 3.891318 2.594892 2.141888 2.795414 16 H 6.134860 5.133534 4.078227 2.772000 2.161846 17 H 6.245140 5.151887 4.083056 2.771845 2.162001 18 H 8.066957 7.120299 5.876186 4.719200 1.095555 19 H 7.171164 6.408027 5.095675 4.234545 1.096529 20 H 7.266765 6.423221 5.099937 4.234772 1.096571 6 7 8 9 10 6 C 0.000000 7 C 1.534247 0.000000 8 C 5.292310 4.339497 0.000000 9 H 6.378512 5.393019 1.090131 0.000000 10 H 4.991811 4.266506 1.095731 1.780443 0.000000 11 H 5.135740 4.302161 1.095777 1.784841 1.766720 12 H 2.799551 2.168151 2.907175 3.912237 2.418591 13 H 2.797844 2.166759 2.691697 3.769131 2.659892 14 H 2.171855 1.097586 4.661499 5.678216 4.819853 15 H 2.172365 1.097258 4.788873 5.774353 4.693421 16 H 1.099274 2.165068 5.338935 6.394190 4.826560 17 H 1.099318 2.165475 5.224594 6.307042 4.948894 18 H 2.182752 3.506235 7.465387 8.552994 7.124573 19 H 2.182155 2.818862 7.076680 8.130252 6.820694 20 H 2.182302 2.819473 6.990595 8.061799 6.908733 11 12 13 14 15 11 H 0.000000 12 H 3.210188 0.000000 13 H 2.347961 1.777686 0.000000 14 H 4.461864 3.062502 2.498322 0.000000 15 H 4.966044 2.500391 3.061297 1.759841 0.000000 16 H 5.327103 2.577603 3.124323 3.076260 2.524321 17 H 4.860607 3.124941 2.575605 2.524230 3.076801 18 H 7.248548 4.906352 4.904528 3.800745 3.801291 19 H 7.059034 4.444148 4.782890 3.154640 2.615729 20 H 6.711909 4.784959 4.441826 2.615465 3.155851 16 17 18 19 20 16 H 0.000000 17 H 1.757587 0.000000 18 H 2.501184 2.501458 0.000000 19 H 2.527118 3.081750 1.770797 0.000000 20 H 3.081738 2.527348 1.770801 1.769607 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6177066 0.7083472 0.6548030 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9953843929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000149 -0.000549 0.000192 Rot= 1.000000 0.000113 0.000003 0.000020 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322070203 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000047431 -0.001536946 -0.002053208 2 6 0.000029727 0.001803714 0.001785215 3 8 -0.000235938 0.000456037 0.002346613 4 6 0.000163931 -0.000720106 -0.002077736 5 6 0.000000433 0.000000301 0.000000160 6 6 -0.000000733 -0.000000390 0.000000114 7 6 0.000000688 0.000000445 -0.000001018 8 6 -0.000000066 -0.000000173 -0.000001050 9 1 -0.000001044 0.000000032 0.000000667 10 1 -0.000002317 0.000000130 0.000001197 11 1 -0.000001726 -0.000001145 -0.000001219 12 1 -0.000000491 -0.000001550 -0.000000905 13 1 -0.000000224 -0.000001444 0.000000705 14 1 0.000000200 -0.000000053 -0.000000017 15 1 0.000000085 -0.000000113 0.000000239 16 1 0.000000199 0.000000271 0.000000071 17 1 -0.000000073 0.000000216 0.000000131 18 1 0.000000070 0.000000225 0.000000024 19 1 -0.000000114 0.000000197 -0.000000010 20 1 -0.000000038 0.000000352 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346613 RMS 0.000627881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154558 RMS 0.000421246 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.62D-08 DEPred=-4.01D-08 R= 9.03D-01 Trust test= 9.03D-01 RLast= 2.44D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00158 0.00229 0.00245 0.00275 0.00434 Eigenvalues --- 0.03427 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05207 0.05421 0.05470 0.05830 0.06377 Eigenvalues --- 0.06587 0.07969 0.08295 0.10737 0.11167 Eigenvalues --- 0.12833 0.13894 0.13978 0.14523 0.15026 Eigenvalues --- 0.15508 0.16060 0.16596 0.17765 0.20187 Eigenvalues --- 0.20859 0.21860 0.24345 0.28748 0.29390 Eigenvalues --- 0.29642 0.31512 0.33106 0.33899 0.34329 Eigenvalues --- 0.34561 0.34704 0.34797 0.34826 0.34855 Eigenvalues --- 0.34950 0.35001 0.35060 0.35195 0.35565 Eigenvalues --- 0.37003 0.49209 0.900121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.70144501D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90441 0.09559 Iteration 1 RMS(Cart)= 0.00008539 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28041 -0.00000 0.00000 0.00000 0.00000 2.28041 R2 2.57445 -0.00000 -0.00000 -0.00001 -0.00001 2.57444 R3 2.86780 0.00000 0.00000 0.00000 0.00000 2.86781 R4 2.71664 -0.00000 -0.00000 0.00000 -0.00000 2.71664 R5 2.87717 0.00000 -0.00000 0.00000 0.00000 2.87717 R6 2.07538 -0.00000 -0.00000 -0.00000 -0.00001 2.07537 R7 2.07515 -0.00000 0.00000 -0.00000 -0.00000 2.07515 R8 2.89527 0.00000 0.00000 0.00000 0.00000 2.89527 R9 2.07030 0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07214 -0.00000 -0.00000 -0.00000 -0.00000 2.07214 R11 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 R12 2.89931 -0.00000 -0.00000 -0.00000 -0.00000 2.89930 R13 2.07733 0.00000 0.00000 -0.00000 0.00000 2.07733 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07414 0.00000 0.00000 -0.00000 -0.00000 2.07414 R16 2.07352 0.00000 0.00000 0.00000 0.00000 2.07352 R17 2.06005 0.00000 -0.00000 0.00000 0.00000 2.06005 R18 2.07063 0.00000 -0.00000 0.00000 0.00000 2.07063 R19 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A1 2.07543 0.00000 0.00000 -0.00002 -0.00002 2.07541 A2 2.15436 -0.00003 -0.00002 -0.00000 -0.00003 2.15434 A3 2.05331 0.00001 0.00002 0.00002 0.00004 2.05336 A4 2.11899 0.00000 0.00003 -0.00004 -0.00001 2.11898 A5 1.87655 0.00000 -0.00000 0.00001 0.00001 1.87656 A6 1.91423 -0.00000 0.00000 -0.00000 0.00000 1.91424 A7 1.92835 -0.00000 -0.00000 -0.00002 -0.00002 1.92833 A8 1.93033 0.00000 0.00000 0.00000 0.00001 1.93034 A9 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A10 1.88618 0.00000 0.00000 0.00000 0.00000 1.88618 A11 1.94171 0.00000 0.00000 0.00000 0.00000 1.94171 A12 1.93985 -0.00000 -0.00000 -0.00000 -0.00000 1.93985 A13 1.94001 -0.00000 -0.00000 0.00000 -0.00000 1.94001 A14 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A15 1.88082 -0.00000 0.00000 -0.00000 0.00000 1.88082 A16 1.87776 0.00000 0.00000 -0.00000 0.00000 1.87776 A17 1.96710 0.00000 -0.00000 0.00000 0.00000 1.96710 A18 1.90906 -0.00000 -0.00000 -0.00000 -0.00000 1.90906 A19 1.90923 0.00000 -0.00000 0.00000 0.00000 1.90923 A20 1.91089 0.00000 0.00000 0.00000 0.00000 1.91090 A21 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A22 1.85264 -0.00000 -0.00000 -0.00000 -0.00000 1.85264 A23 1.96455 0.00000 -0.00000 -0.00000 -0.00000 1.96455 A24 1.89520 0.00000 -0.00000 0.00000 0.00000 1.89520 A25 1.89539 -0.00000 0.00000 -0.00000 -0.00000 1.89539 A26 1.92190 -0.00000 -0.00000 0.00000 0.00000 1.92190 A27 1.92294 -0.00000 0.00000 -0.00000 -0.00000 1.92294 A28 1.86062 -0.00000 -0.00000 0.00000 -0.00000 1.86062 A29 1.88827 -0.00000 -0.00001 -0.00002 -0.00002 1.88825 A30 1.94575 0.00000 0.00000 0.00001 0.00002 1.94577 A31 1.93970 0.00000 0.00000 0.00001 0.00001 1.93970 A32 1.90382 -0.00000 -0.00000 -0.00002 -0.00002 1.90380 A33 1.91071 -0.00000 0.00000 -0.00001 -0.00001 1.91071 A34 1.87529 0.00000 -0.00000 0.00003 0.00003 1.87531 D1 -2.82743 -0.00315 -0.00000 0.00000 -0.00000 -2.82743 D2 0.32705 -0.00196 0.00000 0.00001 0.00001 0.32706 D3 -0.04787 0.00062 0.00002 0.00007 0.00009 -0.04779 D4 2.04550 0.00062 0.00001 0.00004 0.00006 2.04556 D5 -2.14607 0.00063 0.00002 0.00009 0.00011 -2.14597 D6 3.08020 -0.00062 0.00001 0.00006 0.00007 3.08027 D7 -1.10961 -0.00063 0.00001 0.00003 0.00004 -1.10957 D8 0.98200 -0.00062 0.00001 0.00008 0.00009 0.98209 D9 3.10688 -0.00000 -0.00013 0.00002 -0.00011 3.10677 D10 1.00703 -0.00000 -0.00013 0.00001 -0.00012 1.00691 D11 -1.07043 -0.00000 -0.00013 0.00002 -0.00012 -1.07055 D12 -3.13362 -0.00000 -0.00001 -0.00001 -0.00002 -3.13364 D13 1.01706 -0.00000 -0.00001 -0.00001 -0.00002 1.01703 D14 -0.99966 -0.00000 -0.00001 -0.00002 -0.00002 -0.99968 D15 -1.04399 -0.00000 -0.00000 -0.00001 -0.00001 -1.04400 D16 3.10668 -0.00000 -0.00000 -0.00001 -0.00001 3.10667 D17 1.08997 -0.00000 -0.00000 -0.00001 -0.00001 1.08996 D18 1.04381 0.00000 -0.00000 -0.00000 -0.00000 1.04380 D19 -1.08870 0.00000 -0.00000 -0.00000 -0.00000 -1.08871 D20 -3.10542 0.00000 -0.00000 -0.00000 -0.00001 -3.10542 D21 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D22 -1.01104 0.00000 -0.00000 -0.00001 -0.00001 -1.01104 D23 1.01133 -0.00000 -0.00000 -0.00001 -0.00001 1.01133 D24 -1.04499 -0.00000 -0.00000 -0.00001 -0.00001 -1.04500 D25 1.08503 0.00000 -0.00000 -0.00001 -0.00001 1.08503 D26 3.10740 -0.00000 -0.00000 -0.00001 -0.00001 3.10740 D27 1.04601 -0.00000 -0.00000 -0.00001 -0.00001 1.04600 D28 -3.10715 0.00000 -0.00000 -0.00001 -0.00001 -3.10716 D29 -1.08478 -0.00000 -0.00000 -0.00001 -0.00001 -1.08479 D30 -3.14118 -0.00000 -0.00000 -0.00001 -0.00001 -3.14119 D31 -1.02382 -0.00000 -0.00000 -0.00001 -0.00001 -1.02384 D32 1.02367 -0.00000 -0.00000 -0.00001 -0.00001 1.02365 D33 1.01302 -0.00000 0.00000 -0.00001 -0.00001 1.01301 D34 3.13037 0.00000 0.00000 -0.00001 -0.00001 3.13036 D35 -1.10532 0.00000 -0.00000 -0.00001 -0.00001 -1.10533 D36 -1.01161 -0.00000 -0.00000 -0.00001 -0.00001 -1.01163 D37 1.10574 0.00000 -0.00000 -0.00001 -0.00001 1.10573 D38 -3.12995 -0.00000 -0.00000 -0.00001 -0.00001 -3.12997 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.328256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2067 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4376 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5225 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0981 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0901 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0957 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.9134 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.436 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4095 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5184 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.6775 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.4864 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.5999 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4967 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0702 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2517 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1452 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1544 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7659 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7632 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5879 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7065 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3811 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3906 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4862 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5154 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1485 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5606 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5868 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5979 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1167 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1762 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.606 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.19 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.4835 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1363 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.0809 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.4758 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.446 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0 -DE/DX = -0.0032 ! ! D2 D(8,2,3,4) 18.7385 -DE/DX = -0.002 ! ! D3 D(1,2,8,9) -2.7429 -DE/DX = 0.0006 ! ! D4 D(1,2,8,10) 117.1986 -DE/DX = 0.0006 ! ! D5 D(1,2,8,11) -122.9609 -DE/DX = 0.0006 ! ! D6 D(3,2,8,9) 176.4824 -DE/DX = -0.0006 ! ! D7 D(3,2,8,10) -63.5761 -DE/DX = -0.0006 ! ! D8 D(3,2,8,11) 56.2643 -DE/DX = -0.0006 ! ! D9 D(2,3,4,7) 178.011 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 57.6987 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -61.3314 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5432 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.273 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2761 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8163 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9999 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4508 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8057 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3781 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9272 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9694 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9281 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9452 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8735 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1677 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0411 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.932 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0268 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1534 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9762 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6608 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6518 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0418 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3572 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3302 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9612 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3542 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467862 RMS(Int)= 0.00408223 Iteration 2 RMS(Cart)= 0.00015099 RMS(Int)= 0.00408020 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00408020 Iteration 1 RMS(Cart)= 0.00563417 RMS(Int)= 0.00156585 Iteration 2 RMS(Cart)= 0.00216240 RMS(Int)= 0.00174115 Iteration 3 RMS(Cart)= 0.00082979 RMS(Int)= 0.00188732 Iteration 4 RMS(Cart)= 0.00031841 RMS(Int)= 0.00195214 Iteration 5 RMS(Cart)= 0.00012218 RMS(Int)= 0.00197813 Iteration 6 RMS(Cart)= 0.00004688 RMS(Int)= 0.00198826 Iteration 7 RMS(Cart)= 0.00001799 RMS(Int)= 0.00199218 Iteration 8 RMS(Cart)= 0.00000690 RMS(Int)= 0.00199368 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199426 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00199448 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.797556 -1.530756 2.533803 2 6 0 -0.030137 -0.809216 1.944855 3 8 0 1.309066 -0.999101 2.107453 4 6 0 2.253090 0.050214 1.834648 5 6 0 6.140420 0.021780 2.258660 6 6 0 4.743249 0.555362 1.926119 7 6 0 3.639922 -0.483262 2.166650 8 6 0 -0.475865 0.319811 1.033967 9 1 0 -1.564317 0.300835 0.976184 10 1 0 -0.154419 1.294951 1.416705 11 1 0 -0.054597 0.206281 0.028749 12 1 0 2.018828 0.928038 2.451656 13 1 0 2.199164 0.351030 0.779900 14 1 0 3.825141 -1.378378 1.559048 15 1 0 3.648170 -0.808388 3.214612 16 1 0 4.541546 1.451258 2.530365 17 1 0 4.717553 0.882138 0.876796 18 1 0 6.908835 0.781743 2.079096 19 1 0 6.208325 -0.280703 3.310463 20 1 0 6.385967 -0.853639 1.645604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206819 0.000000 3 O 2.214111 1.362336 0.000000 4 C 3.506383 2.442108 1.437590 0.000000 5 C 7.114885 6.234164 4.940349 3.910490 0.000000 6 C 5.951612 4.964639 3.773970 2.542525 1.532116 7 C 4.574195 3.691175 2.387988 1.522539 2.552650 8 C 2.403662 1.517594 2.465336 2.856741 6.735274 9 H 2.523652 2.127027 3.350512 3.920760 7.815726 10 H 3.105826 2.172995 2.807418 2.742288 6.477256 11 H 3.137607 2.168708 2.762885 2.934458 6.586712 12 H 3.739577 2.733707 2.082331 1.098250 4.224462 13 H 3.949383 2.770032 2.092254 1.098131 4.222396 14 H 4.726806 3.916116 2.602928 2.142002 2.794712 15 H 4.555195 3.891302 2.594915 2.141902 2.795413 16 H 6.115426 5.133503 4.078240 2.771999 2.161858 17 H 6.243730 5.151892 4.083058 2.771851 2.162016 18 H 8.058714 7.120288 5.876191 4.719201 1.095558 19 H 7.158786 6.408013 5.095692 4.234551 1.096539 20 H 7.269828 6.423233 5.099940 4.234780 1.096581 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.300053 4.343685 0.000000 9 H 6.383772 5.395935 1.090150 0.000000 10 H 4.979321 4.256933 1.095771 1.780488 0.000000 11 H 5.171189 4.323836 1.095818 1.784888 1.766801 12 H 2.799562 2.168166 2.933133 3.925471 2.434902 13 H 2.797845 2.166772 2.687249 3.768930 2.614548 14 H 2.171869 1.097597 4.653838 5.675010 4.796232 15 H 2.172377 1.097269 4.799553 5.780221 4.702785 16 H 1.099285 2.165083 5.356659 6.404725 4.828742 17 H 1.099328 2.165486 5.226137 6.309491 4.919149 18 H 2.182754 3.506237 7.472581 8.558153 7.112784 19 H 2.182169 2.818871 7.086710 8.136400 6.823014 20 H 2.182315 2.819474 6.988264 8.061510 6.888068 11 12 13 14 15 11 H 0.000000 12 H 3.269633 0.000000 13 H 2.380046 1.777703 0.000000 14 H 4.461538 3.062527 2.498344 0.000000 15 H 4.988964 2.500407 3.061322 1.759858 0.000000 16 H 5.378902 2.577608 3.124321 3.076286 2.524344 17 H 4.893811 3.124965 2.575606 2.524243 3.076823 18 H 7.281790 4.906361 4.904531 3.800755 3.801295 19 H 7.087383 4.444153 4.782908 3.154666 2.615728 20 H 6.724472 4.784977 4.441845 2.615468 3.155846 16 17 18 19 20 16 H 0.000000 17 H 1.757603 0.000000 18 H 2.501190 2.501464 0.000000 19 H 2.527132 3.081775 1.770810 0.000000 20 H 3.081760 2.527370 1.770814 1.769624 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6053879 0.7081962 0.6552456 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9715278279 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000065 -0.020685 0.003895 Rot= 0.999987 0.004960 -0.000211 0.000999 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321680246 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000091963 -0.002567762 -0.003440458 2 6 -0.000099595 0.004353752 0.004876950 3 8 0.000052652 -0.000188309 0.002162506 4 6 0.000118298 -0.000892296 -0.002820935 5 6 0.000000165 -0.000000960 0.000006613 6 6 -0.000002728 0.000008293 -0.000002668 7 6 -0.000001936 0.000013768 0.000018128 8 6 0.000073697 -0.000680066 -0.000811889 9 1 -0.000007251 0.000009676 -0.000061138 10 1 -0.000012835 -0.000163255 0.000130094 11 1 0.000080399 0.000097488 -0.000061290 12 1 -0.000146707 -0.000056296 0.000076483 13 1 0.000053286 0.000063166 -0.000046502 14 1 -0.000003450 0.000004601 -0.000009857 15 1 -0.000013286 0.000003125 -0.000014104 16 1 0.000002554 -0.000008239 -0.000003583 17 1 0.000000903 -0.000001272 0.000006258 18 1 -0.000000001 -0.000001776 0.000000535 19 1 -0.000001194 0.000002639 -0.000007562 20 1 -0.000001008 0.000003722 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.004876950 RMS 0.001124768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004489648 RMS 0.000629294 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.00229 0.00245 0.00275 0.00434 Eigenvalues --- 0.03429 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05207 0.05421 0.05470 0.05830 0.06377 Eigenvalues --- 0.06587 0.07969 0.08295 0.10737 0.11167 Eigenvalues --- 0.12833 0.13895 0.13975 0.14523 0.15026 Eigenvalues --- 0.15508 0.16059 0.16596 0.17765 0.20195 Eigenvalues --- 0.20858 0.21871 0.24347 0.28748 0.29390 Eigenvalues --- 0.29641 0.31513 0.33106 0.33906 0.34331 Eigenvalues --- 0.34562 0.34704 0.34797 0.34826 0.34855 Eigenvalues --- 0.34952 0.35001 0.35062 0.35197 0.35565 Eigenvalues --- 0.37004 0.49208 0.900121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.23990260D-05 EMin= 1.57905645D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734686 RMS(Int)= 0.00006482 Iteration 2 RMS(Cart)= 0.00011405 RMS(Int)= 0.00001620 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001620 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28056 -0.00009 0.00000 -0.00036 -0.00036 2.28020 R2 2.57444 0.00013 0.00000 0.00084 0.00084 2.57528 R3 2.86784 -0.00010 0.00000 -0.00010 -0.00010 2.86774 R4 2.71665 -0.00010 0.00000 0.00019 0.00019 2.71685 R5 2.87718 -0.00003 0.00000 -0.00011 -0.00011 2.87707 R6 2.07539 0.00003 0.00000 -0.00001 -0.00001 2.07538 R7 2.07517 0.00006 0.00000 0.00018 0.00018 2.07535 R8 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R9 2.07031 -0.00000 0.00000 -0.00000 -0.00000 2.07030 R10 2.07216 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07224 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R12 2.89931 -0.00000 0.00000 -0.00001 -0.00001 2.89930 R13 2.07735 -0.00001 0.00000 -0.00003 -0.00003 2.07732 R14 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R15 2.07416 0.00000 0.00000 0.00004 0.00004 2.07419 R16 2.07354 -0.00001 0.00000 -0.00006 -0.00006 2.07348 R17 2.06008 0.00001 0.00000 0.00006 0.00006 2.06014 R18 2.07071 -0.00010 0.00000 0.00009 0.00009 2.07079 R19 2.07080 0.00008 0.00000 -0.00019 -0.00019 2.07061 A1 2.07547 0.00047 0.00000 0.00165 0.00156 2.07703 A2 2.15430 0.00004 0.00000 0.00052 0.00043 2.15473 A3 2.05336 -0.00048 0.00000 -0.00193 -0.00202 2.05134 A4 2.11898 -0.00064 0.00000 -0.00338 -0.00338 2.11560 A5 1.87655 0.00006 0.00000 0.00021 0.00021 1.87676 A6 1.91424 -0.00017 0.00000 -0.00098 -0.00098 1.91326 A7 1.92834 0.00008 0.00000 0.00053 0.00053 1.92887 A8 1.93034 0.00008 0.00000 0.00026 0.00026 1.93060 A9 1.92853 -0.00005 0.00000 -0.00016 -0.00016 1.92838 A10 1.88618 0.00001 0.00000 0.00013 0.00013 1.88632 A11 1.94170 0.00000 0.00000 0.00002 0.00002 1.94172 A12 1.93985 -0.00000 0.00000 -0.00002 -0.00002 1.93983 A13 1.94001 -0.00000 0.00000 -0.00000 -0.00000 1.94001 A14 1.88087 -0.00000 0.00000 0.00000 0.00000 1.88088 A15 1.88083 -0.00000 0.00000 -0.00000 -0.00000 1.88082 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A17 1.96709 -0.00000 0.00000 -0.00001 -0.00001 1.96708 A18 1.90906 -0.00000 0.00000 -0.00003 -0.00003 1.90903 A19 1.90923 0.00000 0.00000 0.00002 0.00002 1.90925 A20 1.91090 0.00000 0.00000 -0.00002 -0.00002 1.91088 A21 1.91140 0.00000 0.00000 0.00003 0.00003 1.91144 A22 1.85264 0.00000 0.00000 0.00001 0.00001 1.85265 A23 1.96454 0.00001 0.00000 0.00006 0.00006 1.96461 A24 1.89520 -0.00001 0.00000 -0.00008 -0.00008 1.89512 A25 1.89539 -0.00001 0.00000 -0.00006 -0.00006 1.89533 A26 1.92190 -0.00000 0.00000 -0.00009 -0.00009 1.92181 A27 1.92294 0.00000 0.00000 0.00012 0.00012 1.92306 A28 1.86062 0.00000 0.00000 0.00005 0.00005 1.86067 A29 1.88821 0.00010 0.00000 0.00093 0.00093 1.88914 A30 1.94577 -0.00030 0.00000 -0.00140 -0.00141 1.94437 A31 1.93971 0.00014 0.00000 0.00007 0.00007 1.93978 A32 1.90382 0.00005 0.00000 -0.00127 -0.00127 1.90254 A33 1.91071 -0.00003 0.00000 0.00142 0.00142 1.91213 A34 1.87531 0.00004 0.00000 0.00027 0.00027 1.87558 D1 -2.76460 -0.00449 0.00000 0.00000 -0.00000 -2.76460 D2 0.36619 -0.00190 0.00000 0.02398 0.02399 0.39017 D3 -0.06022 0.00135 0.00000 -0.00915 -0.00915 -0.06937 D4 2.03312 0.00129 0.00000 -0.01097 -0.01098 2.02215 D5 -2.15839 0.00124 0.00000 -0.01153 -0.01153 -2.16993 D6 3.09270 -0.00137 0.00000 -0.03430 -0.03430 3.05840 D7 -1.09714 -0.00143 0.00000 -0.03613 -0.03613 -1.13327 D8 0.99453 -0.00148 0.00000 -0.03668 -0.03668 0.95785 D9 3.10677 -0.00002 0.00000 -0.01733 -0.01733 3.08944 D10 1.00691 -0.00004 0.00000 -0.01720 -0.01720 0.98971 D11 -1.07055 0.00001 0.00000 -0.01708 -0.01708 -1.08763 D12 -3.13364 0.00008 0.00000 0.00015 0.00015 -3.13349 D13 1.01703 0.00008 0.00000 0.00028 0.00028 1.01731 D14 -0.99968 0.00008 0.00000 0.00030 0.00030 -0.99939 D15 -1.04400 -0.00005 0.00000 -0.00077 -0.00077 -1.04477 D16 3.10667 -0.00005 0.00000 -0.00064 -0.00064 3.10603 D17 1.08996 -0.00005 0.00000 -0.00062 -0.00062 1.08934 D18 1.04380 -0.00002 0.00000 -0.00054 -0.00054 1.04327 D19 -1.08871 -0.00002 0.00000 -0.00041 -0.00041 -1.08911 D20 -3.10542 -0.00002 0.00000 -0.00039 -0.00039 -3.10581 D21 -3.14107 0.00000 0.00000 -0.00001 -0.00001 -3.14108 D22 -1.01104 -0.00000 0.00000 -0.00006 -0.00006 -1.01111 D23 1.01133 -0.00000 0.00000 -0.00006 -0.00006 1.01127 D24 -1.04500 0.00000 0.00000 -0.00001 -0.00001 -1.04501 D25 1.08502 -0.00000 0.00000 -0.00006 -0.00006 1.08496 D26 3.10740 -0.00000 0.00000 -0.00005 -0.00005 3.10734 D27 1.04600 0.00000 0.00000 -0.00002 -0.00002 1.04598 D28 -3.10716 -0.00000 0.00000 -0.00007 -0.00007 -3.10723 D29 -1.08479 -0.00000 0.00000 -0.00006 -0.00006 -1.08485 D30 -3.14119 -0.00000 0.00000 -0.00003 -0.00003 -3.14122 D31 -1.02384 -0.00000 0.00000 -0.00015 -0.00015 -1.02399 D32 1.02366 0.00000 0.00000 -0.00008 -0.00008 1.02358 D33 1.01301 -0.00000 0.00000 0.00003 0.00003 1.01303 D34 3.13036 -0.00000 0.00000 -0.00009 -0.00009 3.13027 D35 -1.10533 0.00001 0.00000 -0.00002 -0.00002 -1.10535 D36 -1.01163 -0.00000 0.00000 0.00001 0.00001 -1.01162 D37 1.10573 -0.00000 0.00000 -0.00011 -0.00011 1.10561 D38 -3.12997 0.00000 0.00000 -0.00004 -0.00004 -3.13001 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.030750 0.001800 NO RMS Displacement 0.007352 0.001200 NO Predicted change in Energy=-3.637741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.797636 -1.525069 2.542055 2 6 0 -0.030569 -0.802131 1.954751 3 8 0 1.309485 -1.001970 2.101352 4 6 0 2.253439 0.047985 1.830235 5 6 0 6.140165 0.021998 2.259650 6 6 0 4.743118 0.554829 1.925388 7 6 0 3.640147 -0.484637 2.163864 8 6 0 -0.476036 0.320822 1.036349 9 1 0 -1.563395 0.291239 0.963777 10 1 0 -0.170691 1.299300 1.423853 11 1 0 -0.038674 0.211603 0.037657 12 1 0 2.017136 0.924880 2.447774 13 1 0 2.201065 0.349772 0.775587 14 1 0 3.826821 -1.379251 1.555932 15 1 0 3.647083 -0.810387 3.211608 16 1 0 4.539983 1.450258 2.529819 17 1 0 4.718689 0.882136 0.876212 18 1 0 6.908355 0.782526 2.081534 19 1 0 6.206761 -0.280929 3.311396 20 1 0 6.387138 -0.852974 1.646540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206630 0.000000 3 O 2.215358 1.362781 0.000000 4 C 3.505745 2.440265 1.437693 0.000000 5 C 7.113808 6.232986 4.940551 3.910462 0.000000 6 C 5.950312 4.962891 3.774179 2.542528 1.532117 7 C 4.573778 3.690350 2.388206 1.522482 2.552636 8 C 2.403724 1.517540 2.464163 2.855649 6.734975 9 H 2.525137 2.127685 3.349612 3.921497 7.816432 10 H 3.101692 2.171981 2.818824 2.758140 6.492839 11 H 3.140710 2.168634 2.747569 2.914428 6.568962 12 H 3.732838 2.723735 2.081713 1.098243 4.224921 13 H 3.953182 2.774437 2.092792 1.098226 4.222131 14 H 4.730677 3.920660 2.603230 2.141910 2.794688 15 H 4.551330 3.886500 2.594945 2.141784 2.795451 16 H 6.110883 5.127758 4.078373 2.772015 2.161829 17 H 6.244958 5.153198 4.083319 2.771899 2.162021 18 H 8.057256 7.118700 5.876408 4.719211 1.095557 19 H 7.155512 6.404406 5.095824 4.234475 1.096526 20 H 7.271495 6.425304 5.100158 4.234730 1.096574 6 7 8 9 10 6 C 0.000000 7 C 1.534245 0.000000 8 C 5.299502 4.343157 0.000000 9 H 6.384847 5.396205 1.090179 0.000000 10 H 4.995127 4.272298 1.095816 1.779741 0.000000 11 H 5.152366 4.305721 1.095719 1.785725 1.766932 12 H 2.800144 2.168296 2.927954 3.927333 2.444420 13 H 2.797521 2.166681 2.689927 3.769615 2.635731 14 H 2.171812 1.097617 4.655620 5.674117 4.813749 15 H 2.172434 1.097238 4.797031 5.780606 4.714048 16 H 1.099270 2.165051 5.354113 6.406795 4.841115 17 H 1.099317 2.165495 5.227417 6.310420 4.937607 18 H 2.182769 3.506233 7.472270 8.559281 7.128288 19 H 2.182146 2.818836 7.085035 8.137199 6.836069 20 H 2.182307 2.819442 6.989513 8.061411 6.905576 11 12 13 14 15 11 H 0.000000 12 H 3.247119 0.000000 13 H 2.362216 1.777860 0.000000 14 H 4.447250 3.062575 2.498308 0.000000 15 H 4.970236 2.500265 3.061231 1.759879 0.000000 16 H 5.358100 2.578276 3.123929 3.076228 2.524405 17 H 4.877017 3.125704 2.575260 2.524147 3.076857 18 H 7.263925 4.906977 4.904218 3.800710 3.801360 19 H 7.068622 4.444410 4.782647 3.154692 2.615766 20 H 6.709165 4.785358 4.441662 2.615416 3.155812 16 17 18 19 20 16 H 0.000000 17 H 1.757588 0.000000 18 H 2.501203 2.501472 0.000000 19 H 2.527058 3.081753 1.770800 0.000000 20 H 3.081727 2.527396 1.770804 1.769609 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6030833 0.7083447 0.6554511 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9886203985 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001830 -0.000509 0.003034 Rot= 1.000000 0.000540 -0.000292 0.000275 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.321716497 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003639 -0.001931640 -0.002387922 2 6 0.000064992 0.002305597 0.002053421 3 8 -0.000251589 0.000377223 0.002867928 4 6 0.000143294 -0.000781957 -0.002528950 5 6 -0.000001696 0.000000414 -0.000000663 6 6 0.000002804 0.000001646 -0.000000450 7 6 0.000000099 -0.000000297 0.000003446 8 6 0.000034366 0.000010031 -0.000000685 9 1 0.000002852 -0.000002294 -0.000004080 10 1 0.000009167 0.000002199 -0.000002157 11 1 0.000006892 0.000001751 0.000003977 12 1 0.000003166 0.000006137 0.000004301 13 1 -0.000008821 0.000010249 -0.000006991 14 1 -0.000000945 0.000000893 -0.000000135 15 1 -0.000000725 0.000000317 -0.000001179 16 1 -0.000001037 -0.000000359 0.000000130 17 1 -0.000000104 0.000000022 -0.000000021 18 1 -0.000000286 0.000000335 0.000000107 19 1 0.000000399 0.000000020 0.000000130 20 1 0.000000811 -0.000000286 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867928 RMS 0.000757517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003781209 RMS 0.000505162 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-05 DEPred=-3.64D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 1.1852D+00 2.2564D-01 Trust test= 9.97D-01 RLast= 7.52D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00229 0.00245 0.00275 0.00436 Eigenvalues --- 0.03417 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05207 0.05421 0.05470 0.05838 0.06373 Eigenvalues --- 0.06586 0.07969 0.08295 0.10738 0.11168 Eigenvalues --- 0.12834 0.13893 0.13978 0.14524 0.15026 Eigenvalues --- 0.15514 0.16061 0.16596 0.17765 0.20184 Eigenvalues --- 0.20859 0.21861 0.24344 0.28721 0.29370 Eigenvalues --- 0.29612 0.31512 0.33084 0.33873 0.34322 Eigenvalues --- 0.34557 0.34703 0.34797 0.34826 0.34855 Eigenvalues --- 0.34933 0.35001 0.35058 0.35178 0.35565 Eigenvalues --- 0.37002 0.49071 0.900121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.20321981D-07 EMin= 1.59568772D-03 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00121989 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28020 -0.00000 -0.00000 -0.00003 -0.00003 2.28017 R2 2.57528 -0.00002 0.00000 0.00007 0.00007 2.57535 R3 2.86774 -0.00000 -0.00000 -0.00001 -0.00001 2.86773 R4 2.71685 0.00001 0.00000 0.00004 0.00004 2.71689 R5 2.87707 -0.00000 -0.00000 -0.00000 -0.00000 2.87707 R6 2.07538 0.00001 -0.00000 0.00003 0.00003 2.07541 R7 2.07535 0.00001 0.00000 -0.00000 -0.00000 2.07535 R8 2.89528 -0.00000 0.00000 -0.00001 -0.00001 2.89528 R9 2.07030 -0.00000 -0.00000 0.00000 0.00000 2.07030 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07222 0.00000 -0.00000 0.00000 0.00000 2.07223 R12 2.89930 0.00000 -0.00000 0.00001 0.00001 2.89931 R13 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 R14 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 R15 2.07419 -0.00000 0.00000 0.00000 0.00000 2.07419 R16 2.07348 -0.00000 -0.00000 -0.00000 -0.00000 2.07347 R17 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R18 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R19 2.07061 -0.00000 -0.00000 -0.00001 -0.00001 2.07060 A1 2.07703 0.00003 0.00000 0.00001 0.00001 2.07705 A2 2.15473 0.00005 0.00000 0.00028 0.00028 2.15500 A3 2.05134 -0.00010 -0.00000 -0.00029 -0.00029 2.05106 A4 2.11560 -0.00010 -0.00000 -0.00020 -0.00020 2.11539 A5 1.87676 0.00000 0.00000 0.00001 0.00001 1.87676 A6 1.91326 0.00000 -0.00000 -0.00006 -0.00006 1.91319 A7 1.92887 -0.00000 0.00000 0.00009 0.00009 1.92896 A8 1.93060 -0.00000 0.00000 -0.00003 -0.00003 1.93057 A9 1.92838 0.00001 -0.00000 0.00003 0.00003 1.92840 A10 1.88632 -0.00000 0.00000 -0.00003 -0.00003 1.88629 A11 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A12 1.93983 0.00000 -0.00000 0.00000 0.00000 1.93983 A13 1.94001 0.00000 -0.00000 0.00001 0.00001 1.94001 A14 1.88088 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88082 -0.00000 -0.00000 -0.00000 -0.00000 1.88082 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96708 0.00000 -0.00000 0.00000 0.00000 1.96708 A18 1.90903 0.00000 -0.00000 0.00001 0.00001 1.90904 A19 1.90925 -0.00000 0.00000 -0.00000 -0.00000 1.90925 A20 1.91088 -0.00000 -0.00000 -0.00001 -0.00001 1.91087 A21 1.91144 0.00000 0.00000 -0.00000 -0.00000 1.91144 A22 1.85265 0.00000 0.00000 0.00000 0.00000 1.85265 A23 1.96461 0.00000 0.00000 0.00001 0.00001 1.96461 A24 1.89512 -0.00000 -0.00000 -0.00001 -0.00001 1.89511 A25 1.89533 -0.00000 -0.00000 -0.00000 -0.00000 1.89533 A26 1.92181 0.00000 -0.00000 0.00000 0.00000 1.92181 A27 1.92306 0.00000 0.00000 0.00000 0.00000 1.92306 A28 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A29 1.88914 0.00001 0.00000 0.00010 0.00010 1.88924 A30 1.94437 -0.00000 -0.00000 -0.00004 -0.00004 1.94433 A31 1.93978 -0.00001 0.00000 -0.00006 -0.00006 1.93973 A32 1.90254 0.00000 -0.00000 0.00007 0.00007 1.90261 A33 1.91213 0.00000 0.00000 -0.00002 -0.00002 1.91211 A34 1.87558 -0.00000 0.00000 -0.00005 -0.00005 1.87553 D1 -2.76460 -0.00378 -0.00000 0.00000 0.00000 -2.76460 D2 0.39017 -0.00236 0.00003 -0.00007 -0.00005 0.39013 D3 -0.06937 0.00074 -0.00001 -0.00017 -0.00018 -0.06955 D4 2.02215 0.00075 -0.00001 -0.00005 -0.00006 2.02209 D5 -2.16993 0.00074 -0.00001 -0.00017 -0.00019 -2.17011 D6 3.05840 -0.00075 -0.00004 -0.00009 -0.00014 3.05827 D7 -1.13327 -0.00074 -0.00004 0.00003 -0.00001 -1.13328 D8 0.95785 -0.00075 -0.00004 -0.00010 -0.00014 0.95770 D9 3.08944 0.00001 -0.00002 0.00184 0.00182 3.09125 D10 0.98971 0.00001 -0.00002 0.00190 0.00188 0.99159 D11 -1.08763 0.00001 -0.00002 0.00193 0.00191 -1.08573 D12 -3.13349 -0.00000 0.00000 0.00016 0.00016 -3.13333 D13 1.01731 -0.00000 0.00000 0.00016 0.00016 1.01747 D14 -0.99939 0.00000 0.00000 0.00016 0.00017 -0.99922 D15 -1.04477 0.00000 -0.00000 0.00007 0.00007 -1.04470 D16 3.10603 0.00000 -0.00000 0.00007 0.00007 3.10610 D17 1.08934 0.00000 -0.00000 0.00007 0.00007 1.08941 D18 1.04327 -0.00000 -0.00000 0.00003 0.00003 1.04330 D19 -1.08911 -0.00000 -0.00000 0.00003 0.00003 -1.08908 D20 -3.10581 -0.00000 -0.00000 0.00004 0.00003 -3.10578 D21 -3.14108 0.00000 -0.00000 0.00002 0.00002 -3.14106 D22 -1.01111 -0.00000 -0.00000 0.00001 0.00001 -1.01110 D23 1.01127 0.00000 -0.00000 0.00002 0.00002 1.01129 D24 -1.04501 0.00000 -0.00000 0.00001 0.00001 -1.04499 D25 1.08496 -0.00000 -0.00000 0.00001 0.00001 1.08497 D26 3.10734 0.00000 -0.00000 0.00001 0.00001 3.10736 D27 1.04598 0.00000 -0.00000 0.00002 0.00002 1.04600 D28 -3.10723 -0.00000 -0.00000 0.00001 0.00001 -3.10722 D29 -1.08485 0.00000 -0.00000 0.00002 0.00002 -1.08484 D30 -3.14122 0.00000 -0.00000 0.00002 0.00002 -3.14120 D31 -1.02399 -0.00000 -0.00000 0.00001 0.00001 -1.02397 D32 1.02358 0.00000 -0.00000 0.00002 0.00002 1.02360 D33 1.01303 0.00000 0.00000 0.00002 0.00002 1.01305 D34 3.13027 -0.00000 -0.00000 0.00001 0.00001 3.13028 D35 -1.10535 0.00000 -0.00000 0.00001 0.00001 -1.10534 D36 -1.01162 0.00000 0.00000 0.00002 0.00002 -1.01160 D37 1.10561 -0.00000 -0.00000 0.00001 0.00001 1.10563 D38 -3.13001 0.00000 -0.00000 0.00002 0.00002 -3.12999 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004012 0.001800 NO RMS Displacement 0.001220 0.001200 NO Predicted change in Energy=-5.749219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.798302 -1.524486 2.542378 2 6 0 -0.030815 -0.801996 1.955105 3 8 0 1.309171 -1.001655 2.102909 4 6 0 2.253076 0.048330 1.831612 5 6 0 6.140047 0.021881 2.258817 6 6 0 4.742844 0.554980 1.925644 7 6 0 3.639939 -0.484546 2.164186 8 6 0 -0.475205 0.320334 1.035428 9 1 0 -1.562485 0.290874 0.961654 10 1 0 -0.170062 1.299035 1.422530 11 1 0 -0.036755 0.210315 0.037307 12 1 0 2.017219 0.924966 2.449718 13 1 0 2.200094 0.350655 0.777149 14 1 0 3.826214 -1.378848 1.555673 15 1 0 3.647438 -0.810852 3.211751 16 1 0 4.540101 1.450090 2.530679 17 1 0 4.717838 0.882857 0.876660 18 1 0 6.908179 0.782465 2.080692 19 1 0 6.207222 -0.281635 3.310357 20 1 0 6.386627 -0.852764 1.645082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206615 0.000000 3 O 2.215384 1.362817 0.000000 4 C 3.505688 2.440176 1.437716 0.000000 5 C 7.114236 6.233020 4.940577 3.910466 0.000000 6 C 5.950533 4.962869 3.774208 2.542535 1.532114 7 C 4.574111 3.690382 2.388229 1.522482 2.552639 8 C 2.403882 1.517535 2.463974 2.855068 6.734042 9 H 2.525508 2.127751 3.349552 3.920989 7.815624 10 H 3.101776 2.171948 2.818549 2.757392 6.492147 11 H 3.140839 2.168584 2.747198 2.913605 6.566848 12 H 3.733037 2.724239 2.081700 1.098260 4.224893 13 H 3.952539 2.773651 2.092875 1.098226 4.222163 14 H 4.730851 3.920328 2.603315 2.141901 2.794687 15 H 4.552136 3.887002 2.594886 2.141781 2.795465 16 H 6.111202 5.128006 4.078351 2.772023 2.161831 17 H 6.244816 5.152812 4.083391 2.771898 2.162017 18 H 8.057608 7.118702 5.876434 4.719214 1.095557 19 H 7.156245 6.404731 5.095809 4.234482 1.096527 20 H 7.271834 6.425126 5.100229 4.234738 1.096575 6 7 8 9 10 6 C 0.000000 7 C 1.534248 0.000000 8 C 5.298640 4.342388 0.000000 9 H 6.384059 5.395606 1.090178 0.000000 10 H 4.994336 4.271688 1.095817 1.779786 0.000000 11 H 5.150649 4.304012 1.095714 1.785710 1.766897 12 H 2.800104 2.168288 2.928818 3.928191 2.445249 13 H 2.797565 2.166699 2.687909 3.767574 2.633169 14 H 2.171815 1.097617 4.654040 5.672645 4.812381 15 H 2.172437 1.097235 4.797099 5.781007 4.714472 16 H 1.099269 2.165046 5.354010 6.406807 4.841121 17 H 1.099317 2.165498 5.225834 6.308734 4.935863 18 H 2.182765 3.506235 7.471313 8.558391 7.127519 19 H 2.182145 2.818834 7.084667 8.137108 6.836093 20 H 2.182310 2.819459 6.988032 8.059985 6.904342 11 12 13 14 15 11 H 0.000000 12 H 3.247963 0.000000 13 H 2.360202 1.777854 0.000000 14 H 4.444480 3.062571 2.498309 0.000000 15 H 4.969221 2.500275 3.061241 1.759879 0.000000 16 H 5.357383 2.578225 3.123981 3.076225 2.524394 17 H 4.874729 3.125641 2.575301 2.524156 3.076859 18 H 7.261879 4.906932 4.904259 3.800714 3.801367 19 H 7.066974 4.444403 4.782678 3.154678 2.615777 20 H 6.706334 4.785342 4.441688 2.615430 3.155846 16 17 18 19 20 16 H 0.000000 17 H 1.757590 0.000000 18 H 2.501201 2.501473 0.000000 19 H 2.527066 3.081751 1.770798 0.000000 20 H 3.081732 2.527392 1.770804 1.769609 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6034037 0.7083758 0.6554873 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9939370164 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000193 -0.000731 0.000252 Rot= 1.000000 0.000158 0.000005 0.000028 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321716554 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021098 -0.001925739 -0.002395828 2 6 0.000119858 0.002320088 0.002049831 3 8 -0.000255992 0.000395701 0.002856367 4 6 0.000157926 -0.000790692 -0.002509914 5 6 0.000000148 0.000000040 0.000000106 6 6 -0.000000252 0.000000218 0.000000051 7 6 -0.000000131 -0.000000321 -0.000000490 8 6 0.000001912 0.000000036 -0.000000414 9 1 -0.000000334 0.000000165 0.000000441 10 1 -0.000001278 0.000000389 0.000000493 11 1 -0.000000493 -0.000000496 -0.000000027 12 1 0.000000093 0.000000127 -0.000000457 13 1 -0.000000521 -0.000000603 -0.000000087 14 1 0.000000409 -0.000000021 0.000000025 15 1 0.000000123 0.000000267 -0.000000190 16 1 -0.000000261 -0.000000007 0.000000022 17 1 -0.000000243 0.000000133 0.000000043 18 1 -0.000000135 0.000000328 0.000000037 19 1 0.000000197 0.000000106 -0.000000003 20 1 0.000000073 0.000000283 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856367 RMS 0.000756953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003778639 RMS 0.000504545 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.70D-08 DEPred=-5.75D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.31D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00161 0.00229 0.00245 0.00275 0.00439 Eigenvalues --- 0.03426 0.03561 0.04018 0.04158 0.04621 Eigenvalues --- 0.05210 0.05421 0.05470 0.05864 0.06373 Eigenvalues --- 0.06587 0.07970 0.08295 0.10738 0.11170 Eigenvalues --- 0.12831 0.13904 0.14004 0.14523 0.15026 Eigenvalues --- 0.15511 0.16061 0.16596 0.17765 0.20202 Eigenvalues --- 0.20818 0.21628 0.24335 0.28757 0.29383 Eigenvalues --- 0.29567 0.31510 0.33099 0.33920 0.34346 Eigenvalues --- 0.34560 0.34707 0.34797 0.34827 0.34854 Eigenvalues --- 0.34956 0.35001 0.35057 0.35235 0.35568 Eigenvalues --- 0.37034 0.48649 0.900121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.33308717D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98323 0.01677 Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28017 0.00000 0.00000 0.00000 0.00000 2.28017 R2 2.57535 -0.00000 -0.00000 -0.00000 -0.00000 2.57535 R3 2.86773 0.00000 0.00000 -0.00000 0.00000 2.86773 R4 2.71689 -0.00000 -0.00000 0.00000 0.00000 2.71689 R5 2.87707 0.00000 0.00000 -0.00000 -0.00000 2.87707 R6 2.07541 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 R7 2.07535 -0.00000 0.00000 0.00000 0.00000 2.07535 R8 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R9 2.07030 -0.00000 -0.00000 -0.00000 -0.00000 2.07030 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07214 R11 2.07223 -0.00000 -0.00000 -0.00000 -0.00000 2.07223 R12 2.89931 -0.00000 -0.00000 -0.00000 -0.00000 2.89931 R13 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 R14 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 R15 2.07419 0.00000 -0.00000 -0.00000 -0.00000 2.07419 R16 2.07347 -0.00000 0.00000 -0.00000 -0.00000 2.07347 R17 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R18 2.07079 0.00000 -0.00000 0.00000 0.00000 2.07080 R19 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A1 2.07705 0.00001 -0.00000 -0.00001 -0.00001 2.07704 A2 2.15500 -0.00002 -0.00000 0.00001 0.00000 2.15500 A3 2.05106 -0.00000 0.00000 0.00001 0.00001 2.05107 A4 2.11539 -0.00000 0.00000 -0.00002 -0.00002 2.11537 A5 1.87676 0.00000 -0.00000 0.00000 0.00000 1.87676 A6 1.91319 0.00000 0.00000 0.00001 0.00001 1.91320 A7 1.92896 -0.00000 -0.00000 -0.00001 -0.00001 1.92895 A8 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A9 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A10 1.88629 -0.00000 0.00000 -0.00000 -0.00000 1.88629 A11 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A12 1.93983 0.00000 -0.00000 0.00000 0.00000 1.93984 A13 1.94001 0.00000 -0.00000 0.00000 -0.00000 1.94001 A14 1.88087 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88082 0.00000 0.00000 0.00000 0.00000 1.88082 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96708 0.00000 -0.00000 0.00000 0.00000 1.96708 A18 1.90904 0.00000 -0.00000 0.00000 0.00000 1.90904 A19 1.90925 0.00000 0.00000 0.00000 0.00000 1.90925 A20 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A21 1.91144 -0.00000 0.00000 -0.00000 -0.00000 1.91143 A22 1.85265 0.00000 -0.00000 0.00000 0.00000 1.85265 A23 1.96461 -0.00000 -0.00000 -0.00000 -0.00000 1.96461 A24 1.89511 0.00000 0.00000 0.00000 0.00000 1.89512 A25 1.89533 0.00000 0.00000 -0.00000 -0.00000 1.89533 A26 1.92181 -0.00000 -0.00000 0.00000 0.00000 1.92181 A27 1.92306 0.00000 -0.00000 -0.00000 -0.00000 1.92306 A28 1.86067 -0.00000 -0.00000 0.00000 0.00000 1.86067 A29 1.88924 -0.00000 -0.00000 -0.00001 -0.00001 1.88923 A30 1.94433 0.00000 0.00000 -0.00000 0.00000 1.94433 A31 1.93973 0.00000 0.00000 0.00001 0.00001 1.93974 A32 1.90261 -0.00000 -0.00000 -0.00001 -0.00001 1.90260 A33 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A34 1.87553 0.00000 0.00000 0.00001 0.00001 1.87554 D1 -2.76460 -0.00378 -0.00000 0.00000 -0.00000 -2.76460 D2 0.39013 -0.00235 0.00000 -0.00002 -0.00002 0.39011 D3 -0.06955 0.00075 0.00000 -0.00004 -0.00003 -0.06959 D4 2.02209 0.00075 0.00000 -0.00006 -0.00006 2.02203 D5 -2.17011 0.00075 0.00000 -0.00004 -0.00004 -2.17015 D6 3.05827 -0.00075 0.00000 -0.00001 -0.00001 3.05825 D7 -1.13328 -0.00075 0.00000 -0.00004 -0.00004 -1.13331 D8 0.95770 -0.00075 0.00000 -0.00002 -0.00001 0.95769 D9 3.09125 0.00000 -0.00003 0.00000 -0.00003 3.09122 D10 0.99159 -0.00000 -0.00003 -0.00001 -0.00004 0.99155 D11 -1.08573 -0.00000 -0.00003 -0.00000 -0.00004 -1.08576 D12 -3.13333 -0.00000 -0.00000 -0.00001 -0.00001 -3.13335 D13 1.01747 -0.00000 -0.00000 -0.00001 -0.00001 1.01746 D14 -0.99922 -0.00000 -0.00000 -0.00001 -0.00002 -0.99924 D15 -1.04470 0.00000 -0.00000 0.00000 -0.00000 -1.04470 D16 3.10610 0.00000 -0.00000 -0.00000 -0.00000 3.10610 D17 1.08941 0.00000 -0.00000 -0.00000 -0.00001 1.08941 D18 1.04330 0.00000 -0.00000 0.00000 0.00000 1.04330 D19 -1.08908 0.00000 -0.00000 -0.00000 -0.00000 -1.08909 D20 -3.10578 0.00000 -0.00000 -0.00000 -0.00000 -3.10578 D21 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D22 -1.01110 -0.00000 -0.00000 0.00000 0.00000 -1.01109 D23 1.01129 0.00000 -0.00000 0.00000 0.00000 1.01129 D24 -1.04499 -0.00000 -0.00000 0.00000 0.00000 -1.04499 D25 1.08497 -0.00000 -0.00000 0.00000 0.00000 1.08497 D26 3.10736 0.00000 -0.00000 0.00000 0.00000 3.10736 D27 1.04600 0.00000 -0.00000 0.00000 0.00000 1.04600 D28 -3.10722 -0.00000 -0.00000 0.00000 0.00000 -3.10722 D29 -1.08484 0.00000 -0.00000 0.00000 0.00000 -1.08483 D30 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D31 -1.02397 0.00000 -0.00000 0.00001 0.00001 -1.02397 D32 1.02360 0.00000 -0.00000 0.00001 0.00001 1.02360 D33 1.01305 -0.00000 -0.00000 0.00000 0.00000 1.01305 D34 3.13028 0.00000 -0.00000 0.00001 0.00001 3.13028 D35 -1.10534 -0.00000 -0.00000 0.00001 0.00001 -1.10533 D36 -1.01160 -0.00000 -0.00000 0.00000 0.00000 -1.01159 D37 1.10563 0.00000 -0.00000 0.00001 0.00001 1.10563 D38 -3.12999 0.00000 -0.00000 0.00001 0.00001 -3.12998 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.327598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3628 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4377 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5225 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0982 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.006 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.4725 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.5169 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.203 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5306 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.6178 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5211 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6134 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4894 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0763 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2524 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1443 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1546 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7661 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.763 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5879 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7056 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.38 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3918 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4847 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5172 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1491 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.564 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.582 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5945 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1117 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1831 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6087 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.2452 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.4017 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1381 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.0118 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.5561 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4601 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -158.4 -DE/DX = -0.0038 ! ! D2 D(8,2,3,4) 22.3527 -DE/DX = -0.0024 ! ! D3 D(1,2,8,9) -3.9851 -DE/DX = 0.0007 ! ! D4 D(1,2,8,10) 115.857 -DE/DX = 0.0007 ! ! D5 D(1,2,8,11) -124.3384 -DE/DX = 0.0007 ! ! D6 D(3,2,8,9) 175.2257 -DE/DX = -0.0007 ! ! D7 D(3,2,8,10) -64.9321 -DE/DX = -0.0007 ! ! D8 D(3,2,8,11) 54.8724 -DE/DX = -0.0007 ! ! D9 D(2,3,4,7) 177.1157 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 56.814 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -62.2075 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5269 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2968 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2511 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8571 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9666 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.4186 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7764 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3999 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9478 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9695 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9316 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9426 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8736 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1643 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0385 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9314 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0306 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1565 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9774 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6694 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6478 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0437 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3517 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3311 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9603 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3478 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01468583 RMS(Int)= 0.00408180 Iteration 2 RMS(Cart)= 0.00015106 RMS(Int)= 0.00407978 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00407978 Iteration 1 RMS(Cart)= 0.00563564 RMS(Int)= 0.00156536 Iteration 2 RMS(Cart)= 0.00216250 RMS(Int)= 0.00174060 Iteration 3 RMS(Cart)= 0.00082965 RMS(Int)= 0.00188667 Iteration 4 RMS(Cart)= 0.00031829 RMS(Int)= 0.00195143 Iteration 5 RMS(Cart)= 0.00012211 RMS(Int)= 0.00197740 Iteration 6 RMS(Cart)= 0.00004685 RMS(Int)= 0.00198752 Iteration 7 RMS(Cart)= 0.00001797 RMS(Int)= 0.00199142 Iteration 8 RMS(Cart)= 0.00000689 RMS(Int)= 0.00199292 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00199350 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199372 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.795702 -1.486737 2.585731 2 6 0 -0.030620 -0.797014 1.957212 3 8 0 1.309718 -0.999658 2.097570 4 6 0 2.253243 0.054379 1.841038 5 6 0 6.141478 0.019329 2.255957 6 6 0 4.743496 0.558455 1.935991 7 6 0 3.640880 -0.484515 2.160446 8 6 0 -0.478155 0.307204 1.017330 9 1 0 -1.566883 0.289322 0.963694 10 1 0 -0.154421 1.291538 1.373963 11 1 0 -0.059169 0.166652 0.014649 12 1 0 2.019625 0.920643 2.474447 13 1 0 2.197201 0.374334 0.791938 14 1 0 3.824939 -1.368587 1.536487 15 1 0 3.651411 -0.828311 3.202387 16 1 0 4.542960 1.443395 2.556541 17 1 0 4.715451 0.903857 0.892712 18 1 0 6.909386 0.782511 2.088258 19 1 0 6.211711 -0.301778 3.302070 20 1 0 6.385834 -0.845018 1.626915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206691 0.000000 3 O 2.215477 1.362818 0.000000 4 C 3.496523 2.440164 1.437721 0.000000 5 C 7.106437 6.233014 4.940579 3.910468 0.000000 6 C 5.940344 4.962855 3.774209 2.542532 1.532119 7 C 4.568214 3.690376 2.388230 1.522486 2.552640 8 C 2.403942 1.517551 2.464000 2.864080 6.740669 9 H 2.525887 2.127747 3.349922 3.926613 7.820593 10 H 3.098133 2.171993 2.813697 2.746920 6.483423 11 H 3.144302 2.168644 2.751853 2.948823 6.594937 12 H 3.705932 2.724222 2.081721 1.098270 4.224899 13 H 3.954586 2.773645 2.092882 1.098236 4.222168 14 H 4.739747 3.920337 2.603317 2.141918 2.794692 15 H 4.537687 3.887003 2.594899 2.141795 2.795471 16 H 6.089978 5.127988 4.078359 2.772023 2.161845 17 H 6.241318 5.152797 4.083389 2.771895 2.162032 18 H 8.047691 7.118690 5.876435 4.719211 1.095560 19 H 7.142906 6.404733 5.095821 4.234493 1.096537 20 H 7.273623 6.425129 5.100234 4.234745 1.096585 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.307797 4.347411 0.000000 9 H 6.390515 5.399244 1.090195 0.000000 10 H 4.984264 4.263476 1.095857 1.779833 0.000000 11 H 5.187549 4.326526 1.095753 1.785759 1.766968 12 H 2.800105 2.168302 2.956079 3.942585 2.464773 13 H 2.797566 2.166713 2.685673 3.768960 2.590395 14 H 2.171829 1.097627 4.646980 5.669964 4.789362 15 H 2.172447 1.097246 4.808033 5.787178 4.724537 16 H 1.099280 2.165058 5.373239 6.418662 4.846333 17 H 1.099328 2.165509 5.229251 6.312718 4.908926 18 H 2.182765 3.506237 7.479877 8.564754 7.118054 19 H 2.182161 2.818842 7.095436 8.143950 6.839875 20 H 2.182323 2.819466 6.986670 8.060539 6.885041 11 12 13 14 15 11 H 0.000000 12 H 3.307642 0.000000 13 H 2.395521 1.777870 0.000000 14 H 4.445137 3.062597 2.498331 0.000000 15 H 4.991996 2.500292 3.061265 1.759896 0.000000 16 H 5.410257 2.578221 3.123987 3.076249 2.524406 17 H 4.910342 3.125642 2.575292 2.524175 3.076879 18 H 7.296567 4.906931 4.904257 3.800721 3.801372 19 H 7.095809 4.444419 4.782696 3.154686 2.615782 20 H 6.720189 4.785357 4.441694 2.615432 3.155862 16 17 18 19 20 16 H 0.000000 17 H 1.757606 0.000000 18 H 2.501205 2.501481 0.000000 19 H 2.527088 3.081778 1.770811 0.000000 20 H 3.081756 2.527409 1.770817 1.769625 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5889302 0.7082145 0.6560107 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9675291904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000376 -0.020028 0.003578 Rot= 0.999987 0.004942 -0.000200 0.001018 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321264444 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000241978 -0.002980128 -0.003715429 2 6 0.000079226 0.004980888 0.005033494 3 8 0.000079524 -0.000331651 0.002645396 4 6 0.000086959 -0.000925026 -0.003213787 5 6 -0.000000297 -0.000001370 0.000006085 6 6 -0.000003420 0.000010045 -0.000002604 7 6 -0.000001985 0.000011993 0.000017216 8 6 0.000050046 -0.000720633 -0.000785088 9 1 -0.000011551 0.000017501 -0.000066331 10 1 -0.000007699 -0.000163538 0.000144271 11 1 0.000084993 0.000093613 -0.000056625 12 1 -0.000145226 -0.000052460 0.000073519 13 1 0.000048873 0.000055985 -0.000054865 14 1 -0.000004456 0.000005017 -0.000009515 15 1 -0.000014866 0.000005214 -0.000013506 16 1 0.000002386 -0.000008448 -0.000003979 17 1 0.000001250 -0.000001560 0.000006163 18 1 0.000000054 -0.000001617 0.000000446 19 1 -0.000001111 0.000002764 -0.000007382 20 1 -0.000000722 0.000003410 0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033494 RMS 0.001241308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083411 RMS 0.000706495 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00161 0.00229 0.00245 0.00275 0.00439 Eigenvalues --- 0.03428 0.03561 0.04018 0.04158 0.04621 Eigenvalues --- 0.05210 0.05421 0.05471 0.05865 0.06373 Eigenvalues --- 0.06587 0.07970 0.08295 0.10738 0.11169 Eigenvalues --- 0.12831 0.13904 0.14002 0.14523 0.15026 Eigenvalues --- 0.15511 0.16061 0.16596 0.17765 0.20208 Eigenvalues --- 0.20817 0.21639 0.24336 0.28756 0.29383 Eigenvalues --- 0.29567 0.31511 0.33099 0.33926 0.34347 Eigenvalues --- 0.34560 0.34707 0.34797 0.34827 0.34854 Eigenvalues --- 0.34958 0.35001 0.35058 0.35237 0.35568 Eigenvalues --- 0.37036 0.48648 0.900121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.23290312D-05 EMin= 1.60549627D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00758174 RMS(Int)= 0.00006891 Iteration 2 RMS(Cart)= 0.00011690 RMS(Int)= 0.00001556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001556 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28032 -0.00008 0.00000 -0.00039 -0.00039 2.27992 R2 2.57535 0.00017 0.00000 0.00102 0.00102 2.57637 R3 2.86776 -0.00012 0.00000 -0.00013 -0.00013 2.86763 R4 2.71690 -0.00011 0.00000 0.00021 0.00021 2.71711 R5 2.87708 -0.00003 0.00000 -0.00012 -0.00012 2.87696 R6 2.07543 0.00003 0.00000 0.00000 0.00000 2.07543 R7 2.07537 0.00007 0.00000 0.00021 0.00021 2.07557 R8 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R9 2.07031 -0.00000 0.00000 -0.00000 -0.00000 2.07031 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07225 -0.00000 0.00000 -0.00001 -0.00001 2.07223 R12 2.89932 -0.00000 0.00000 -0.00001 -0.00001 2.89931 R13 2.07734 -0.00001 0.00000 -0.00003 -0.00003 2.07731 R14 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R15 2.07421 0.00000 0.00000 0.00004 0.00004 2.07425 R16 2.07349 -0.00001 0.00000 -0.00006 -0.00006 2.07343 R17 2.06017 0.00001 0.00000 0.00006 0.00006 2.06023 R18 2.07087 -0.00010 0.00000 0.00010 0.00010 2.07097 R19 2.07067 0.00007 0.00000 -0.00022 -0.00022 2.07046 A1 2.07709 0.00054 0.00000 0.00194 0.00185 2.07894 A2 2.15497 0.00003 0.00000 0.00056 0.00047 2.15544 A3 2.05107 -0.00054 0.00000 -0.00226 -0.00235 2.04872 A4 2.11537 -0.00069 0.00000 -0.00378 -0.00378 2.11159 A5 1.87676 0.00006 0.00000 0.00022 0.00022 1.87698 A6 1.91320 -0.00017 0.00000 -0.00089 -0.00089 1.91232 A7 1.92895 0.00007 0.00000 0.00045 0.00045 1.92940 A8 1.93057 0.00007 0.00000 0.00023 0.00023 1.93080 A9 1.92841 -0.00004 0.00000 -0.00015 -0.00015 1.92825 A10 1.88629 0.00001 0.00000 0.00013 0.00013 1.88642 A11 1.94171 0.00000 0.00000 0.00002 0.00002 1.94173 A12 1.93984 -0.00000 0.00000 -0.00001 -0.00001 1.93983 A13 1.94001 0.00000 0.00000 -0.00000 -0.00000 1.94001 A14 1.88087 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88082 -0.00000 0.00000 -0.00000 -0.00000 1.88082 A16 1.87776 0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96708 -0.00000 0.00000 -0.00001 -0.00001 1.96707 A18 1.90904 -0.00000 0.00000 -0.00002 -0.00002 1.90903 A19 1.90925 0.00000 0.00000 0.00002 0.00002 1.90927 A20 1.91087 0.00000 0.00000 -0.00003 -0.00003 1.91084 A21 1.91144 0.00000 0.00000 0.00003 0.00003 1.91146 A22 1.85265 0.00000 0.00000 0.00001 0.00001 1.85266 A23 1.96460 0.00001 0.00000 0.00006 0.00006 1.96466 A24 1.89512 -0.00001 0.00000 -0.00008 -0.00008 1.89504 A25 1.89533 -0.00001 0.00000 -0.00007 -0.00007 1.89526 A26 1.92181 0.00000 0.00000 -0.00008 -0.00008 1.92173 A27 1.92306 0.00000 0.00000 0.00011 0.00011 1.92317 A28 1.86067 0.00001 0.00000 0.00006 0.00006 1.86073 A29 1.88919 0.00013 0.00000 0.00112 0.00112 1.89031 A30 1.94433 -0.00033 0.00000 -0.00167 -0.00167 1.94266 A31 1.93975 0.00013 0.00000 0.00011 0.00011 1.93986 A32 1.90261 0.00005 0.00000 -0.00130 -0.00130 1.90131 A33 1.91212 -0.00003 0.00000 0.00148 0.00148 1.91360 A34 1.87554 0.00005 0.00000 0.00026 0.00026 1.87580 D1 -2.70177 -0.00508 0.00000 0.00000 -0.00000 -2.70177 D2 0.42922 -0.00228 0.00000 0.02348 0.02349 0.45271 D3 -0.08202 0.00146 0.00000 -0.01016 -0.01016 -0.09219 D4 2.00959 0.00141 0.00000 -0.01206 -0.01206 1.99753 D5 -2.18258 0.00134 0.00000 -0.01277 -0.01278 -2.19535 D6 3.07069 -0.00148 0.00000 -0.03478 -0.03478 3.03591 D7 -1.12088 -0.00153 0.00000 -0.03668 -0.03668 -1.15756 D8 0.97013 -0.00160 0.00000 -0.03740 -0.03739 0.93274 D9 3.09122 -0.00002 0.00000 -0.01707 -0.01707 3.07415 D10 0.99156 -0.00005 0.00000 -0.01697 -0.01697 0.97458 D11 -1.08576 0.00000 0.00000 -0.01686 -0.01686 -1.10262 D12 -3.13335 0.00008 0.00000 0.00001 0.00001 -3.13334 D13 1.01746 0.00008 0.00000 0.00013 0.00013 1.01758 D14 -0.99924 0.00008 0.00000 0.00014 0.00014 -0.99910 D15 -1.04470 -0.00005 0.00000 -0.00080 -0.00080 -1.04551 D16 3.10610 -0.00005 0.00000 -0.00068 -0.00068 3.10542 D17 1.08940 -0.00005 0.00000 -0.00067 -0.00067 1.08873 D18 1.04330 -0.00002 0.00000 -0.00059 -0.00059 1.04271 D19 -1.08908 -0.00002 0.00000 -0.00047 -0.00047 -1.08955 D20 -3.10578 -0.00002 0.00000 -0.00046 -0.00046 -3.10624 D21 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14104 D22 -1.01110 -0.00000 0.00000 -0.00004 -0.00004 -1.01114 D23 1.01129 -0.00000 0.00000 -0.00003 -0.00003 1.01127 D24 -1.04499 0.00000 0.00000 0.00002 0.00002 -1.04497 D25 1.08497 -0.00000 0.00000 -0.00004 -0.00004 1.08493 D26 3.10736 -0.00000 0.00000 -0.00002 -0.00002 3.10734 D27 1.04600 0.00000 0.00000 0.00001 0.00001 1.04601 D28 -3.10722 -0.00000 0.00000 -0.00005 -0.00005 -3.10726 D29 -1.08483 -0.00000 0.00000 -0.00003 -0.00003 -1.08486 D30 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D31 -1.02397 -0.00000 0.00000 -0.00013 -0.00013 -1.02410 D32 1.02360 0.00000 0.00000 -0.00003 -0.00003 1.02357 D33 1.01306 -0.00000 0.00000 0.00004 0.00004 1.01310 D34 3.13028 -0.00000 0.00000 -0.00008 -0.00008 3.13021 D35 -1.10533 0.00001 0.00000 0.00001 0.00001 -1.10531 D36 -1.01160 -0.00000 0.00000 0.00003 0.00003 -1.01157 D37 1.10563 -0.00000 0.00000 -0.00009 -0.00009 1.10554 D38 -3.12998 0.00000 0.00000 -0.00000 -0.00000 -3.12998 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.032184 0.001800 NO RMS Displacement 0.007589 0.001200 NO Predicted change in Energy=-3.633699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.795515 -1.480927 2.593880 2 6 0 -0.030825 -0.789808 1.966818 3 8 0 1.310078 -1.002421 2.091384 4 6 0 2.253581 0.052206 1.836572 5 6 0 6.141212 0.019451 2.256958 6 6 0 4.743368 0.557849 1.935178 7 6 0 3.641068 -0.485856 2.157729 8 6 0 -0.478388 0.308175 1.019780 9 1 0 -1.566050 0.278805 0.951026 10 1 0 -0.171452 1.295947 1.381880 11 1 0 -0.042624 0.172882 0.023674 12 1 0 2.017959 0.917629 2.470389 13 1 0 2.199128 0.373007 0.787530 14 1 0 3.826554 -1.369537 1.533607 15 1 0 3.650254 -0.830074 3.199511 16 1 0 4.541420 1.442421 2.555768 17 1 0 4.716596 0.903614 0.891997 18 1 0 6.908915 0.783134 2.090619 19 1 0 6.210128 -0.301963 3.303051 20 1 0 6.386977 -0.844535 1.627981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206484 0.000000 3 O 2.216978 1.363357 0.000000 4 C 3.495855 2.438127 1.437834 0.000000 5 C 7.105127 6.231623 4.940799 3.910431 0.000000 6 C 5.938832 4.960857 3.774430 2.542526 1.532118 7 C 4.567676 3.689395 2.388463 1.522424 2.552626 8 C 2.404006 1.517485 2.462643 2.862922 6.740406 9 H 2.527716 2.128540 3.348742 3.927482 7.821420 10 H 3.093449 2.170783 2.825035 2.763045 6.499610 11 H 3.147680 2.168575 2.736159 2.928091 6.576543 12 H 3.699183 2.714119 2.081185 1.098271 4.225339 13 H 3.958264 2.777687 2.093382 1.098347 4.221877 14 H 4.743428 3.924683 2.603563 2.141819 2.794667 15 H 4.533791 3.882203 2.595009 2.141662 2.795527 16 H 6.085252 5.122024 4.078538 2.772030 2.161820 17 H 6.242260 5.153729 4.083609 2.771924 2.162034 18 H 8.045961 7.116844 5.876664 4.719209 1.095558 19 H 7.139463 6.401017 5.096005 4.234415 1.096525 20 H 7.275036 6.426974 5.100448 4.234692 1.096579 6 7 8 9 10 6 C 0.000000 7 C 1.534247 0.000000 8 C 5.307261 4.346876 0.000000 9 H 6.391805 5.399529 1.090229 0.000000 10 H 5.000638 4.279261 1.095910 1.779077 0.000000 11 H 5.167955 4.307866 1.095638 1.786625 1.767087 12 H 2.800669 2.168412 2.950839 3.944829 2.474166 13 H 2.797216 2.166629 2.688352 3.769903 2.612417 14 H 2.171779 1.097646 4.648792 5.668916 4.807482 15 H 2.172503 1.097214 4.805468 5.787497 4.735946 16 H 1.099264 2.165022 5.370684 6.421089 4.859077 17 H 1.099316 2.165517 5.230558 6.313914 4.928177 18 H 2.182776 3.506232 7.479607 8.566099 7.134205 19 H 2.182142 2.818803 7.093789 8.144831 6.853378 20 H 2.182316 2.819450 6.987982 8.060447 6.903276 11 12 13 14 15 11 H 0.000000 12 H 3.284367 0.000000 13 H 2.376758 1.778046 0.000000 14 H 4.430518 3.062631 2.498320 0.000000 15 H 4.972847 2.500095 3.061179 1.759925 0.000000 16 H 5.388570 2.578867 3.123563 3.076191 2.524444 17 H 4.892661 3.126366 2.574899 2.524095 3.076911 18 H 7.277950 4.907521 4.903910 3.800684 3.801441 19 H 7.076489 4.444662 4.782421 3.154690 2.615832 20 H 6.704380 4.785728 4.441491 2.615396 3.155878 16 17 18 19 20 16 H 0.000000 17 H 1.757593 0.000000 18 H 2.501211 2.501494 0.000000 19 H 2.527033 3.081759 1.770799 0.000000 20 H 3.081727 2.527424 1.770808 1.769610 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5860008 0.7083825 0.6562465 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9854313106 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001757 -0.000405 0.002947 Rot= 1.000000 0.000535 -0.000289 0.000278 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.321300683 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000085805 -0.002330984 -0.002688044 2 6 0.000185500 0.002871513 0.002267424 3 8 -0.000269197 0.000253185 0.003368736 4 6 0.000123208 -0.000821463 -0.002938360 5 6 -0.000000662 0.000000678 -0.000000624 6 6 0.000001524 0.000001080 -0.000000510 7 6 0.000002859 0.000000389 0.000002103 8 6 0.000044599 0.000010079 -0.000004457 9 1 0.000000739 -0.000002141 -0.000003632 10 1 0.000005110 0.000004443 0.000000880 11 1 0.000003329 -0.000000354 0.000001091 12 1 0.000002490 0.000003477 0.000002860 13 1 -0.000011806 0.000008741 -0.000006915 14 1 -0.000001216 0.000000825 0.000000100 15 1 -0.000001276 0.000000292 -0.000000721 16 1 -0.000000346 -0.000000070 -0.000000058 17 1 0.000000181 -0.000000001 0.000000163 18 1 0.000000112 0.000000206 -0.000000037 19 1 0.000000005 0.000000256 0.000000041 20 1 0.000000653 -0.000000148 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368736 RMS 0.000884110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004376323 RMS 0.000584551 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-05 DEPred=-3.63D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 1.1852D+00 2.2881D-01 Trust test= 9.97D-01 RLast= 7.63D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00229 0.00245 0.00275 0.00441 Eigenvalues --- 0.03415 0.03560 0.04018 0.04158 0.04621 Eigenvalues --- 0.05209 0.05421 0.05470 0.05869 0.06370 Eigenvalues --- 0.06587 0.07970 0.08295 0.10739 0.11171 Eigenvalues --- 0.12832 0.13907 0.14004 0.14524 0.15026 Eigenvalues --- 0.15514 0.16062 0.16596 0.17765 0.20189 Eigenvalues --- 0.20819 0.21629 0.24331 0.28726 0.29351 Eigenvalues --- 0.29548 0.31509 0.33080 0.33899 0.34340 Eigenvalues --- 0.34558 0.34706 0.34797 0.34827 0.34853 Eigenvalues --- 0.34943 0.35002 0.35055 0.35210 0.35568 Eigenvalues --- 0.37033 0.48500 0.900121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29610603D-07 EMin= 1.62212418D-03 Quartic linear search produced a step of 0.00199. Iteration 1 RMS(Cart)= 0.00122712 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27992 -0.00001 -0.00000 -0.00003 -0.00003 2.27990 R2 2.57637 -0.00003 0.00000 0.00006 0.00006 2.57644 R3 2.86763 -0.00000 -0.00000 -0.00001 -0.00001 2.86762 R4 2.71711 0.00001 0.00000 0.00005 0.00005 2.71716 R5 2.87696 0.00000 -0.00000 0.00000 0.00000 2.87697 R6 2.07543 0.00000 0.00000 0.00003 0.00003 2.07546 R7 2.07557 0.00001 0.00000 -0.00000 -0.00000 2.07557 R8 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R9 2.07031 0.00000 -0.00000 0.00000 0.00000 2.07031 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07223 0.00000 -0.00000 0.00000 0.00000 2.07223 R12 2.89931 0.00000 -0.00000 0.00000 0.00000 2.89931 R13 2.07731 -0.00000 -0.00000 -0.00000 -0.00000 2.07731 R14 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 R15 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 R16 2.07343 -0.00000 -0.00000 -0.00000 -0.00000 2.07343 R17 2.06023 -0.00000 0.00000 0.00001 0.00001 2.06024 R18 2.07097 0.00001 0.00000 0.00001 0.00001 2.07098 R19 2.07046 0.00000 -0.00000 -0.00001 -0.00001 2.07044 A1 2.07894 0.00002 0.00000 -0.00006 -0.00005 2.07889 A2 2.15544 0.00005 0.00000 0.00029 0.00029 2.15573 A3 2.04872 -0.00009 -0.00000 -0.00023 -0.00024 2.04849 A4 2.11159 -0.00011 -0.00001 -0.00030 -0.00031 2.11128 A5 1.87698 0.00001 0.00000 0.00003 0.00003 1.87701 A6 1.91232 0.00000 -0.00000 -0.00006 -0.00006 1.91225 A7 1.92940 -0.00001 0.00000 0.00005 0.00005 1.92945 A8 1.93080 -0.00000 0.00000 -0.00002 -0.00002 1.93078 A9 1.92825 0.00001 -0.00000 0.00003 0.00003 1.92828 A10 1.88642 -0.00000 0.00000 -0.00003 -0.00003 1.88639 A11 1.94173 0.00000 0.00000 -0.00000 -0.00000 1.94173 A12 1.93983 -0.00000 -0.00000 0.00000 0.00000 1.93983 A13 1.94001 0.00000 -0.00000 0.00001 0.00001 1.94002 A14 1.88087 -0.00000 -0.00000 -0.00000 -0.00000 1.88087 A15 1.88082 -0.00000 -0.00000 -0.00000 -0.00000 1.88082 A16 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A17 1.96707 0.00000 -0.00000 0.00001 0.00001 1.96707 A18 1.90903 0.00000 -0.00000 0.00000 0.00000 1.90903 A19 1.90927 -0.00000 0.00000 -0.00000 -0.00000 1.90926 A20 1.91084 -0.00000 -0.00000 -0.00001 -0.00001 1.91083 A21 1.91146 -0.00000 0.00000 -0.00000 -0.00000 1.91146 A22 1.85266 0.00000 0.00000 0.00000 0.00000 1.85267 A23 1.96466 0.00000 0.00000 0.00000 0.00000 1.96466 A24 1.89504 -0.00000 -0.00000 -0.00000 -0.00000 1.89504 A25 1.89526 -0.00000 -0.00000 -0.00001 -0.00001 1.89525 A26 1.92173 0.00000 -0.00000 0.00000 0.00000 1.92174 A27 1.92317 0.00000 0.00000 0.00000 0.00000 1.92317 A28 1.86073 0.00000 0.00000 0.00000 0.00000 1.86074 A29 1.89031 0.00000 0.00000 0.00005 0.00005 1.89036 A30 1.94266 -0.00000 -0.00000 -0.00003 -0.00003 1.94262 A31 1.93986 -0.00000 0.00000 -0.00001 -0.00001 1.93985 A32 1.90131 0.00000 -0.00000 0.00001 0.00001 1.90132 A33 1.91360 0.00000 0.00000 -0.00004 -0.00004 1.91356 A34 1.87580 -0.00000 0.00000 0.00002 0.00002 1.87583 D1 -2.70177 -0.00438 -0.00000 0.00000 0.00000 -2.70177 D2 0.45271 -0.00273 0.00005 -0.00008 -0.00004 0.45267 D3 -0.09219 0.00086 -0.00002 -0.00026 -0.00028 -0.09246 D4 1.99753 0.00087 -0.00002 -0.00023 -0.00026 1.99727 D5 -2.19535 0.00086 -0.00003 -0.00023 -0.00026 -2.19561 D6 3.03591 -0.00087 -0.00007 -0.00017 -0.00024 3.03567 D7 -1.15756 -0.00086 -0.00007 -0.00015 -0.00022 -1.15778 D8 0.93274 -0.00087 -0.00007 -0.00015 -0.00022 0.93252 D9 3.07415 0.00001 -0.00003 0.00185 0.00181 3.07596 D10 0.97458 0.00001 -0.00003 0.00189 0.00186 0.97644 D11 -1.10262 0.00001 -0.00003 0.00193 0.00190 -1.10072 D12 -3.13334 -0.00000 0.00000 0.00011 0.00011 -3.13324 D13 1.01758 -0.00000 0.00000 0.00010 0.00010 1.01769 D14 -0.99910 -0.00000 0.00000 0.00010 0.00010 -0.99900 D15 -1.04551 0.00000 -0.00000 0.00004 0.00004 -1.04547 D16 3.10542 0.00000 -0.00000 0.00003 0.00003 3.10545 D17 1.08873 0.00000 -0.00000 0.00004 0.00003 1.08877 D18 1.04271 -0.00000 -0.00000 0.00001 0.00001 1.04272 D19 -1.08955 -0.00000 -0.00000 0.00000 0.00000 -1.08955 D20 -3.10624 0.00000 -0.00000 0.00001 0.00001 -3.10623 D21 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D22 -1.01114 0.00000 -0.00000 0.00000 0.00000 -1.01113 D23 1.01127 0.00000 -0.00000 0.00000 0.00000 1.01127 D24 -1.04497 0.00000 0.00000 0.00000 0.00000 -1.04497 D25 1.08493 -0.00000 -0.00000 -0.00000 -0.00000 1.08493 D26 3.10734 -0.00000 -0.00000 0.00000 0.00000 3.10734 D27 1.04601 0.00000 0.00000 0.00000 0.00000 1.04602 D28 -3.10726 -0.00000 -0.00000 0.00000 0.00000 -3.10726 D29 -1.08486 -0.00000 -0.00000 0.00000 0.00000 -1.08486 D30 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D31 -1.02410 -0.00000 -0.00000 -0.00000 -0.00000 -1.02410 D32 1.02357 0.00000 -0.00000 0.00001 0.00001 1.02358 D33 1.01310 0.00000 0.00000 -0.00000 -0.00000 1.01309 D34 3.13021 -0.00000 -0.00000 -0.00000 -0.00001 3.13020 D35 -1.10531 0.00000 0.00000 0.00000 0.00000 -1.10531 D36 -1.01157 0.00000 0.00000 0.00000 0.00000 -1.01157 D37 1.10554 -0.00000 -0.00000 -0.00000 -0.00000 1.10554 D38 -3.12998 0.00000 -0.00000 0.00001 0.00001 -3.12997 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004110 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-6.104824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.796239 -1.480251 2.594135 2 6 0 -0.031068 -0.789631 1.967140 3 8 0 1.309756 -1.002222 2.092954 4 6 0 2.253201 0.052454 1.837991 5 6 0 6.141084 0.019382 2.256102 6 6 0 4.743065 0.557975 1.935405 7 6 0 3.640860 -0.485807 2.158074 8 6 0 -0.477466 0.307747 1.018860 9 1 0 -1.565054 0.278456 0.948851 10 1 0 -0.170834 1.295726 1.380671 11 1 0 -0.040592 0.171739 0.023344 12 1 0 2.018000 0.917597 2.472369 13 1 0 2.198112 0.373782 0.789146 14 1 0 3.825953 -1.369184 1.533404 15 1 0 3.650633 -0.830543 3.199677 16 1 0 4.541496 1.442240 2.556554 17 1 0 4.715698 0.904261 0.892413 18 1 0 6.908707 0.783132 2.089700 19 1 0 6.210603 -0.302558 3.301994 20 1 0 6.386468 -0.844295 1.626551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206469 0.000000 3 O 2.216960 1.363391 0.000000 4 C 3.495715 2.437964 1.437858 0.000000 5 C 7.105605 6.231650 4.940852 3.910441 0.000000 6 C 5.939039 4.960786 3.774473 2.542532 1.532118 7 C 4.568033 3.689420 2.388508 1.522425 2.552635 8 C 2.404173 1.517480 2.462491 2.862287 6.739371 9 H 2.528060 2.128576 3.348678 3.926922 7.820524 10 H 3.093489 2.170758 2.824900 2.762392 6.498903 11 H 3.147863 2.168562 2.735856 2.927226 6.574309 12 H 3.699250 2.714510 2.081171 1.098284 4.225326 13 H 3.957470 2.776769 2.093438 1.098346 4.221917 14 H 4.743643 3.924362 2.603651 2.141816 2.794681 15 H 4.534697 3.882749 2.594998 2.141656 2.795541 16 H 6.085539 5.122206 4.078537 2.772027 2.161823 17 H 6.242052 5.153260 4.083677 2.771928 2.162033 18 H 8.046338 7.116817 5.876712 4.719215 1.095559 19 H 7.140299 6.401369 5.096038 4.234427 1.096525 20 H 7.275435 6.426800 5.100537 4.234710 1.096579 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.306281 4.346050 0.000000 9 H 6.390915 5.398876 1.090233 0.000000 10 H 4.999841 4.278695 1.095916 1.779089 0.000000 11 H 5.166094 4.306103 1.095632 1.786600 1.767101 12 H 2.800649 2.168410 2.951602 3.945616 2.475032 13 H 2.797253 2.166652 2.686233 3.767760 2.609940 14 H 2.171783 1.097646 4.647178 5.667396 4.806181 15 H 2.172504 1.097212 4.805504 5.787874 4.736392 16 H 1.099263 2.165017 5.370434 6.420986 4.859035 17 H 1.099316 2.165517 5.228840 6.312105 4.926443 18 H 2.182775 3.506238 7.478519 8.565096 7.133399 19 H 2.182143 2.818813 7.093337 8.144673 6.853374 20 H 2.182321 2.819467 6.986421 8.058943 6.902055 11 12 13 14 15 11 H 0.000000 12 H 3.285092 0.000000 13 H 2.374672 1.778037 0.000000 14 H 4.427741 3.062632 2.498343 0.000000 15 H 4.971800 2.500092 3.061189 1.759925 0.000000 16 H 5.387658 2.578831 3.123585 3.076190 2.524438 17 H 4.890211 3.126342 2.574939 2.524097 3.076910 18 H 7.275739 4.907497 4.903949 3.800698 3.801452 19 H 7.074739 4.444656 4.782460 3.154704 2.615852 20 H 6.701470 4.785727 4.441541 2.615421 3.155901 16 17 18 19 20 16 H 0.000000 17 H 1.757593 0.000000 18 H 2.501212 2.501491 0.000000 19 H 2.527037 3.081758 1.770798 0.000000 20 H 3.081732 2.527425 1.770807 1.769609 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5863382 0.7084193 0.6562881 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9915649872 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000183 -0.000724 0.000223 Rot= 1.000000 0.000159 0.000007 0.000031 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321300744 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000115668 -0.002320582 -0.002698227 2 6 0.000242393 0.002864479 0.002270635 3 8 -0.000268413 0.000289772 0.003351628 4 6 0.000143164 -0.000835517 -0.002925022 5 6 -0.000000618 0.000000702 -0.000000211 6 6 0.000000600 -0.000000503 0.000000158 7 6 -0.000000175 0.000001033 -0.000000157 8 6 -0.000001701 0.000003177 0.000001891 9 1 -0.000000042 -0.000000974 -0.000000030 10 1 -0.000000605 -0.000000677 -0.000000828 11 1 0.000000752 -0.000000924 0.000000016 12 1 0.000000285 -0.000000841 -0.000000067 13 1 -0.000000327 -0.000000107 -0.000000069 14 1 -0.000000114 0.000000072 -0.000000123 15 1 0.000000280 -0.000000383 0.000000443 16 1 0.000000146 0.000000401 0.000000035 17 1 0.000000032 0.000000185 -0.000000057 18 1 0.000000115 0.000000203 -0.000000036 19 1 -0.000000174 0.000000319 0.000000075 20 1 0.000000069 0.000000166 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351628 RMS 0.000882822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004373153 RMS 0.000583882 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.13D-08 DEPred=-6.10D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.32D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.00229 0.00245 0.00274 0.00424 Eigenvalues --- 0.03421 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05209 0.05421 0.05470 0.05872 0.06366 Eigenvalues --- 0.06586 0.07970 0.08296 0.10738 0.11171 Eigenvalues --- 0.12835 0.13906 0.14032 0.14527 0.15030 Eigenvalues --- 0.15502 0.16066 0.16596 0.17765 0.20197 Eigenvalues --- 0.20862 0.21876 0.24322 0.28733 0.29411 Eigenvalues --- 0.29578 0.31505 0.33074 0.33893 0.34337 Eigenvalues --- 0.34555 0.34707 0.34798 0.34827 0.34853 Eigenvalues --- 0.34943 0.35001 0.35058 0.35224 0.35568 Eigenvalues --- 0.37041 0.49278 0.900081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.11649669D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06363 -0.06363 Iteration 1 RMS(Cart)= 0.00006147 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27990 -0.00000 -0.00000 0.00000 -0.00000 2.27990 R2 2.57644 0.00000 0.00000 -0.00000 0.00000 2.57644 R3 2.86762 0.00000 -0.00000 0.00000 0.00000 2.86762 R4 2.71716 -0.00000 0.00000 -0.00001 -0.00000 2.71715 R5 2.87697 -0.00000 0.00000 -0.00000 -0.00000 2.87697 R6 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 R7 2.07557 0.00000 -0.00000 -0.00000 -0.00000 2.07557 R8 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R9 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R10 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R11 2.07223 0.00000 0.00000 0.00000 0.00000 2.07224 R12 2.89931 0.00000 0.00000 0.00000 0.00000 2.89931 R13 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 R14 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 R15 2.07425 0.00000 -0.00000 0.00000 0.00000 2.07425 R16 2.07343 0.00000 -0.00000 0.00000 0.00000 2.07343 R17 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 R18 2.07098 -0.00000 0.00000 -0.00000 -0.00000 2.07098 R19 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07045 A1 2.07889 0.00002 -0.00000 0.00001 0.00001 2.07889 A2 2.15573 -0.00003 0.00002 -0.00003 -0.00001 2.15572 A3 2.04849 -0.00000 -0.00001 0.00002 0.00000 2.04849 A4 2.11128 0.00000 -0.00002 0.00003 0.00001 2.11129 A5 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A6 1.91225 -0.00000 -0.00000 -0.00000 -0.00001 1.91225 A7 1.92945 -0.00000 0.00000 -0.00000 0.00000 1.92945 A8 1.93078 -0.00000 -0.00000 0.00000 -0.00000 1.93078 A9 1.92828 -0.00000 0.00000 -0.00000 0.00000 1.92828 A10 1.88639 0.00000 -0.00000 0.00000 0.00000 1.88639 A11 1.94173 0.00000 -0.00000 0.00000 0.00000 1.94173 A12 1.93983 -0.00000 0.00000 -0.00000 -0.00000 1.93982 A13 1.94002 -0.00000 0.00000 0.00000 0.00000 1.94002 A14 1.88087 0.00000 -0.00000 0.00000 0.00000 1.88087 A15 1.88082 -0.00000 -0.00000 -0.00000 -0.00000 1.88082 A16 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A17 1.96707 -0.00000 0.00000 -0.00000 -0.00000 1.96707 A18 1.90903 -0.00000 0.00000 -0.00000 -0.00000 1.90903 A19 1.90926 0.00000 -0.00000 0.00000 0.00000 1.90926 A20 1.91083 0.00000 -0.00000 0.00000 0.00000 1.91084 A21 1.91146 0.00000 -0.00000 0.00000 0.00000 1.91146 A22 1.85267 -0.00000 0.00000 -0.00000 -0.00000 1.85267 A23 1.96466 0.00000 0.00000 0.00000 0.00000 1.96467 A24 1.89504 -0.00000 -0.00000 -0.00000 -0.00000 1.89503 A25 1.89525 0.00000 -0.00000 0.00000 0.00000 1.89525 A26 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A27 1.92317 -0.00000 0.00000 0.00000 0.00000 1.92317 A28 1.86074 0.00000 0.00000 -0.00000 -0.00000 1.86074 A29 1.89036 -0.00000 0.00000 -0.00001 -0.00000 1.89036 A30 1.94262 0.00000 -0.00000 0.00001 0.00000 1.94263 A31 1.93985 -0.00000 -0.00000 -0.00001 -0.00001 1.93984 A32 1.90132 0.00000 0.00000 0.00001 0.00001 1.90133 A33 1.91356 0.00000 -0.00000 0.00001 0.00000 1.91356 A34 1.87583 0.00000 0.00000 -0.00000 -0.00000 1.87582 D1 -2.70177 -0.00437 0.00000 0.00000 -0.00000 -2.70177 D2 0.45267 -0.00272 -0.00000 -0.00003 -0.00003 0.45264 D3 -0.09246 0.00086 -0.00002 -0.00006 -0.00008 -0.09254 D4 1.99727 0.00087 -0.00002 -0.00006 -0.00007 1.99720 D5 -2.19561 0.00087 -0.00002 -0.00006 -0.00008 -2.19569 D6 3.03567 -0.00087 -0.00002 -0.00004 -0.00006 3.03561 D7 -1.15778 -0.00087 -0.00001 -0.00003 -0.00005 -1.15783 D8 0.93252 -0.00087 -0.00001 -0.00004 -0.00005 0.93247 D9 3.07596 0.00000 0.00012 -0.00001 0.00011 3.07607 D10 0.97644 0.00000 0.00012 -0.00001 0.00011 0.97655 D11 -1.10072 0.00000 0.00012 -0.00001 0.00011 -1.10061 D12 -3.13324 -0.00000 0.00001 0.00001 0.00001 -3.13322 D13 1.01769 0.00000 0.00001 0.00001 0.00002 1.01770 D14 -0.99900 0.00000 0.00001 0.00001 0.00002 -0.99898 D15 -1.04547 -0.00000 0.00000 0.00001 0.00001 -1.04546 D16 3.10545 -0.00000 0.00000 0.00001 0.00001 3.10546 D17 1.08877 0.00000 0.00000 0.00001 0.00001 1.08878 D18 1.04272 -0.00000 0.00000 0.00001 0.00001 1.04272 D19 -1.08955 -0.00000 0.00000 0.00001 0.00001 -1.08954 D20 -3.10623 0.00000 0.00000 0.00001 0.00001 -3.10622 D21 -3.14104 -0.00000 0.00000 -0.00001 -0.00001 -3.14105 D22 -1.01113 0.00000 0.00000 -0.00001 -0.00001 -1.01114 D23 1.01127 -0.00000 0.00000 -0.00001 -0.00001 1.01126 D24 -1.04497 -0.00000 0.00000 -0.00001 -0.00001 -1.04498 D25 1.08493 0.00000 -0.00000 -0.00001 -0.00001 1.08493 D26 3.10734 -0.00000 0.00000 -0.00001 -0.00001 3.10733 D27 1.04602 -0.00000 0.00000 -0.00001 -0.00001 1.04601 D28 -3.10726 0.00000 0.00000 -0.00001 -0.00001 -3.10727 D29 -1.08486 -0.00000 0.00000 -0.00001 -0.00001 -1.08486 D30 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D31 -1.02410 -0.00000 -0.00000 -0.00001 -0.00001 -1.02411 D32 1.02358 -0.00000 0.00000 -0.00001 -0.00001 1.02356 D33 1.01309 0.00000 -0.00000 -0.00001 -0.00001 1.01309 D34 3.13020 0.00000 -0.00000 -0.00001 -0.00001 3.13019 D35 -1.10531 -0.00000 0.00000 -0.00001 -0.00001 -1.10533 D36 -1.01157 0.00000 0.00000 -0.00001 -0.00001 -1.01158 D37 1.10554 -0.00000 -0.00000 -0.00001 -0.00001 1.10553 D38 -3.12997 -0.00000 0.00000 -0.00001 -0.00001 -3.12999 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.950725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2065 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3634 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5175 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4379 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5224 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.1115 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.5145 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.3696 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.9672 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5446 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.5641 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5493 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6256 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4825 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0822 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2527 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1439 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1549 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.766 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7629 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5877 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.705 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3794 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3927 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4827 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5187 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1499 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5669 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5775 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5899 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1074 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1897 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6124 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.3099 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.3041 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1452 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.9376 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.639 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4769 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -154.8 -DE/DX = -0.0044 ! ! D2 D(8,2,3,4) 25.936 -DE/DX = -0.0027 ! ! D3 D(1,2,8,9) -5.2977 -DE/DX = 0.0009 ! ! D4 D(1,2,8,10) 114.4354 -DE/DX = 0.0009 ! ! D5 D(1,2,8,11) -125.7992 -DE/DX = 0.0009 ! ! D6 D(3,2,8,9) 173.9309 -DE/DX = -0.0009 ! ! D7 D(3,2,8,10) -66.3359 -DE/DX = -0.0009 ! ! D8 D(3,2,8,11) 53.4295 -DE/DX = -0.0009 ! ! D9 D(2,3,4,7) 176.2398 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 55.9459 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -63.0667 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5212 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3091 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2384 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9011 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9292 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3817 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7432 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4265 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.974 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9683 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9338 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9416 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8725 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1621 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0374 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9323 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0331 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1578 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9777 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6764 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6466 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.046 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3473 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3297 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9587 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3427 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01469385 RMS(Int)= 0.00408127 Iteration 2 RMS(Cart)= 0.00015115 RMS(Int)= 0.00407925 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00407925 Iteration 1 RMS(Cart)= 0.00563710 RMS(Int)= 0.00156475 Iteration 2 RMS(Cart)= 0.00216246 RMS(Int)= 0.00173990 Iteration 3 RMS(Cart)= 0.00082942 RMS(Int)= 0.00188586 Iteration 4 RMS(Cart)= 0.00031812 RMS(Int)= 0.00195056 Iteration 5 RMS(Cart)= 0.00012201 RMS(Int)= 0.00197649 Iteration 6 RMS(Cart)= 0.00004680 RMS(Int)= 0.00198659 Iteration 7 RMS(Cart)= 0.00001795 RMS(Int)= 0.00199049 Iteration 8 RMS(Cart)= 0.00000688 RMS(Int)= 0.00199199 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00199256 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199278 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.791941 -1.440948 2.636062 2 6 0 -0.030749 -0.784219 1.968947 3 8 0 1.310315 -0.999552 2.087352 4 6 0 2.253612 0.058757 1.847313 5 6 0 6.142684 0.016642 2.253399 6 6 0 4.744043 0.561274 1.945870 7 6 0 3.641898 -0.485525 2.154251 8 6 0 -0.481402 0.294139 1.001035 9 1 0 -1.570359 0.276175 0.951107 10 1 0 -0.156837 1.287218 1.332043 11 1 0 -0.064145 0.127728 0.001684 12 1 0 2.020768 0.913279 2.496793 13 1 0 2.195630 0.397646 0.804155 14 1 0 3.824653 -1.358408 1.514310 15 1 0 3.654528 -0.847688 3.189905 16 1 0 4.544798 1.435120 2.582344 17 1 0 4.713824 0.925007 0.908902 18 1 0 6.910256 0.782673 2.097562 19 1 0 6.215075 -0.322812 3.293553 20 1 0 6.385730 -0.836505 1.608746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206544 0.000000 3 O 2.217068 1.363392 0.000000 4 C 3.485202 2.437972 1.437862 0.000000 5 C 7.096479 6.231658 4.940852 3.910442 0.000000 6 C 5.927257 4.960798 3.774478 2.542534 1.532121 7 C 4.561129 3.689429 2.388510 1.522429 2.552633 8 C 2.404221 1.517498 2.462513 2.872611 6.747142 9 H 2.528541 2.128575 3.349151 3.933600 7.826515 10 H 3.089776 2.170806 2.819990 2.754067 6.492089 11 H 3.151251 2.168614 2.740422 2.963629 6.603581 12 H 3.670574 2.714562 2.081180 1.098294 4.225327 13 H 3.957511 2.776745 2.093452 1.098356 4.221931 14 H 4.751640 3.924349 2.603662 2.141826 2.794688 15 H 4.519932 3.882786 2.594999 2.141672 2.795537 16 H 6.062626 5.122241 4.078545 2.772035 2.161833 17 H 6.236527 5.153263 4.083693 2.771939 2.162046 18 H 8.034819 7.116828 5.876715 4.719217 1.095562 19 H 7.126065 6.401390 5.096035 4.234430 1.096535 20 H 7.275967 6.426794 5.100539 4.234715 1.096590 6 7 8 9 10 6 C 0.000000 7 C 1.534254 0.000000 8 C 5.316892 4.351940 0.000000 9 H 6.398633 5.403273 1.090249 0.000000 10 H 4.992234 4.271888 1.095954 1.779147 0.000000 11 H 5.204468 4.329477 1.095672 1.786650 1.767162 12 H 2.800651 2.168421 2.980181 3.961217 2.497686 13 H 2.797265 2.166666 2.686257 3.770812 2.569846 14 H 2.171797 1.097656 4.640741 5.665264 4.783809 15 H 2.172519 1.097223 4.816724 5.794370 4.747207 16 H 1.099274 2.165034 5.391202 6.434223 4.867289 17 H 1.099326 2.165531 5.234200 6.317730 4.902406 18 H 2.182776 3.506239 7.488501 8.572732 7.126317 19 H 2.182154 2.818817 7.104863 8.152228 6.858643 20 H 2.182333 2.819465 6.986070 8.060391 6.884181 11 12 13 14 15 11 H 0.000000 12 H 3.345074 0.000000 13 H 2.413172 1.778054 0.000000 14 H 4.429378 3.062652 2.498352 0.000000 15 H 4.994468 2.500116 3.061215 1.759942 0.000000 16 H 5.441638 2.578830 3.123603 3.076216 2.524465 17 H 4.928253 3.126353 2.574952 2.524110 3.076935 18 H 7.311903 4.907498 4.903962 3.800705 3.801455 19 H 7.104083 4.444655 4.782478 3.154724 2.615844 20 H 6.716642 4.785736 4.441558 2.615419 3.155892 16 17 18 19 20 16 H 0.000000 17 H 1.757610 0.000000 18 H 2.501218 2.501497 0.000000 19 H 2.527048 3.081781 1.770811 0.000000 20 H 3.081753 2.527445 1.770821 1.769626 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5701286 0.7082374 0.6568818 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9621638429 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000820 -0.019354 0.003243 Rot= 0.999987 0.004925 -0.000187 0.001037 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320790194 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000408172 -0.003395804 -0.003936531 2 6 0.000279666 0.005632657 0.005133667 3 8 0.000111288 -0.000522496 0.003102113 4 6 0.000046933 -0.000931321 -0.003576385 5 6 -0.000000529 -0.000001863 0.000005654 6 6 -0.000004486 0.000011519 -0.000002606 7 6 -0.000001563 0.000010223 0.000015573 8 6 0.000024502 -0.000761279 -0.000760165 9 1 -0.000015454 0.000025250 -0.000071424 10 1 -0.000001477 -0.000163577 0.000157530 11 1 0.000086665 0.000090356 -0.000051251 12 1 -0.000142280 -0.000049729 0.000070211 13 1 0.000043956 0.000049466 -0.000062207 14 1 -0.000005231 0.000005297 -0.000008940 15 1 -0.000016303 0.000007374 -0.000012739 16 1 0.000002357 -0.000008637 -0.000004388 17 1 0.000001493 -0.000001873 0.000006033 18 1 0.000000094 -0.000001546 0.000000341 19 1 -0.000001056 0.000002887 -0.000007116 20 1 -0.000000404 0.000003096 0.000002630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632657 RMS 0.001355198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005634378 RMS 0.000778446 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.00229 0.00245 0.00274 0.00424 Eigenvalues --- 0.03423 0.03561 0.04019 0.04158 0.04621 Eigenvalues --- 0.05209 0.05421 0.05471 0.05872 0.06366 Eigenvalues --- 0.06586 0.07970 0.08295 0.10738 0.11171 Eigenvalues --- 0.12835 0.13906 0.14030 0.14527 0.15030 Eigenvalues --- 0.15502 0.16066 0.16596 0.17765 0.20204 Eigenvalues --- 0.20861 0.21887 0.24323 0.28732 0.29411 Eigenvalues --- 0.29578 0.31507 0.33074 0.33899 0.34338 Eigenvalues --- 0.34555 0.34707 0.34798 0.34827 0.34854 Eigenvalues --- 0.34945 0.35001 0.35060 0.35225 0.35568 Eigenvalues --- 0.37042 0.49278 0.900081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.21060224D-05 EMin= 1.62709166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00764029 RMS(Int)= 0.00007164 Iteration 2 RMS(Cart)= 0.00011938 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001511 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28004 -0.00007 0.00000 -0.00043 -0.00043 2.27961 R2 2.57644 0.00022 0.00000 0.00119 0.00119 2.57763 R3 2.86766 -0.00014 0.00000 -0.00014 -0.00014 2.86752 R4 2.71717 -0.00012 0.00000 0.00022 0.00022 2.71738 R5 2.87697 -0.00003 0.00000 -0.00013 -0.00013 2.87685 R6 2.07547 0.00003 0.00000 0.00001 0.00001 2.07548 R7 2.07559 0.00007 0.00000 0.00023 0.00023 2.07582 R8 2.89529 -0.00000 0.00000 -0.00001 -0.00001 2.89528 R9 2.07031 -0.00000 0.00000 -0.00000 -0.00000 2.07031 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07225 -0.00000 0.00000 -0.00001 -0.00001 2.07224 R12 2.89932 -0.00000 0.00000 -0.00000 -0.00000 2.89932 R13 2.07733 -0.00001 0.00000 -0.00003 -0.00003 2.07730 R14 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R15 2.07427 0.00000 0.00000 0.00003 0.00003 2.07430 R16 2.07345 -0.00001 0.00000 -0.00005 -0.00005 2.07340 R17 2.06027 0.00002 0.00000 0.00007 0.00007 2.06035 R18 2.07105 -0.00010 0.00000 0.00010 0.00010 2.07116 R19 2.07052 0.00007 0.00000 -0.00024 -0.00024 2.07028 A1 2.07895 0.00059 0.00000 0.00220 0.00211 2.08107 A2 2.15568 0.00002 0.00000 0.00056 0.00048 2.15616 A3 2.04849 -0.00058 0.00000 -0.00252 -0.00261 2.04589 A4 2.11128 -0.00073 0.00000 -0.00413 -0.00413 2.10715 A5 1.87700 0.00006 0.00000 0.00027 0.00027 1.87727 A6 1.91225 -0.00016 0.00000 -0.00085 -0.00085 1.91140 A7 1.92945 0.00006 0.00000 0.00037 0.00037 1.92983 A8 1.93078 0.00007 0.00000 0.00020 0.00020 1.93098 A9 1.92829 -0.00004 0.00000 -0.00014 -0.00014 1.92815 A10 1.88639 0.00001 0.00000 0.00014 0.00014 1.88653 A11 1.94172 0.00000 0.00000 0.00002 0.00002 1.94174 A12 1.93983 -0.00000 0.00000 -0.00002 -0.00002 1.93981 A13 1.94002 0.00000 0.00000 0.00000 0.00000 1.94002 A14 1.88087 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88082 -0.00000 0.00000 -0.00001 -0.00001 1.88081 A16 1.87776 0.00000 0.00000 0.00000 0.00000 1.87776 A17 1.96706 -0.00000 0.00000 -0.00001 -0.00001 1.96705 A18 1.90903 -0.00000 0.00000 -0.00002 -0.00002 1.90901 A19 1.90927 0.00000 0.00000 0.00002 0.00002 1.90928 A20 1.91084 0.00000 0.00000 -0.00002 -0.00002 1.91082 A21 1.91146 0.00000 0.00000 0.00003 0.00003 1.91149 A22 1.85267 0.00000 0.00000 0.00001 0.00001 1.85268 A23 1.96466 0.00001 0.00000 0.00006 0.00006 1.96472 A24 1.89503 -0.00001 0.00000 -0.00009 -0.00009 1.89494 A25 1.89526 -0.00001 0.00000 -0.00008 -0.00008 1.89518 A26 1.92174 0.00000 0.00000 -0.00007 -0.00007 1.92166 A27 1.92318 0.00000 0.00000 0.00012 0.00012 1.92329 A28 1.86074 0.00001 0.00000 0.00007 0.00007 1.86080 A29 1.89033 0.00015 0.00000 0.00127 0.00127 1.89160 A30 1.94263 -0.00035 0.00000 -0.00184 -0.00184 1.94079 A31 1.93986 0.00012 0.00000 0.00008 0.00008 1.93993 A32 1.90134 0.00005 0.00000 -0.00129 -0.00129 1.90005 A33 1.91357 -0.00003 0.00000 0.00150 0.00150 1.91506 A34 1.87582 0.00006 0.00000 0.00028 0.00028 1.87610 D1 -2.63894 -0.00563 0.00000 0.00000 -0.00000 -2.63894 D2 0.49174 -0.00263 0.00000 0.02311 0.02312 0.51486 D3 -0.10498 0.00157 0.00000 -0.01058 -0.01059 -0.11557 D4 1.98476 0.00151 0.00000 -0.01247 -0.01248 1.97229 D5 -2.20812 0.00144 0.00000 -0.01330 -0.01330 -2.22142 D6 3.04805 -0.00158 0.00000 -0.03481 -0.03480 3.01325 D7 -1.14539 -0.00163 0.00000 -0.03670 -0.03669 -1.18209 D8 0.94491 -0.00171 0.00000 -0.03752 -0.03752 0.90739 D9 3.07607 -0.00003 0.00000 -0.01596 -0.01596 3.06011 D10 0.97655 -0.00005 0.00000 -0.01587 -0.01587 0.96068 D11 -1.10061 -0.00000 0.00000 -0.01574 -0.01574 -1.11635 D12 -3.13322 0.00007 0.00000 -0.00009 -0.00009 -3.13331 D13 1.01770 0.00007 0.00000 0.00003 0.00003 1.01773 D14 -0.99898 0.00007 0.00000 0.00005 0.00005 -0.99894 D15 -1.04546 -0.00005 0.00000 -0.00084 -0.00084 -1.04630 D16 3.10546 -0.00005 0.00000 -0.00072 -0.00072 3.10474 D17 1.08878 -0.00005 0.00000 -0.00071 -0.00071 1.08807 D18 1.04273 -0.00001 0.00000 -0.00063 -0.00063 1.04210 D19 -1.08953 -0.00002 0.00000 -0.00051 -0.00051 -1.09005 D20 -3.10622 -0.00001 0.00000 -0.00050 -0.00050 -3.10671 D21 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14104 D22 -1.01114 -0.00000 0.00000 -0.00005 -0.00005 -1.01119 D23 1.01127 -0.00000 0.00000 -0.00004 -0.00004 1.01123 D24 -1.04498 0.00000 0.00000 0.00000 0.00000 -1.04498 D25 1.08493 -0.00000 0.00000 -0.00005 -0.00005 1.08488 D26 3.10733 -0.00000 0.00000 -0.00004 -0.00004 3.10730 D27 1.04601 0.00000 0.00000 -0.00001 -0.00001 1.04600 D28 -3.10727 -0.00000 0.00000 -0.00006 -0.00006 -3.10733 D29 -1.08486 -0.00000 0.00000 -0.00005 -0.00005 -1.08491 D30 -3.14121 -0.00000 0.00000 -0.00006 -0.00006 -3.14127 D31 -1.02411 -0.00001 0.00000 -0.00019 -0.00019 -1.02430 D32 1.02356 0.00000 0.00000 -0.00008 -0.00008 1.02348 D33 1.01309 -0.00000 0.00000 -0.00001 -0.00001 1.01308 D34 3.13019 -0.00000 0.00000 -0.00014 -0.00014 3.13005 D35 -1.10532 0.00001 0.00000 -0.00003 -0.00003 -1.10535 D36 -1.01158 -0.00000 0.00000 -0.00003 -0.00003 -1.01161 D37 1.10552 -0.00000 0.00000 -0.00016 -0.00016 1.10537 D38 -3.12999 0.00001 0.00000 -0.00005 -0.00005 -3.13004 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.033080 0.001800 NO RMS Displacement 0.007649 0.001200 NO Predicted change in Energy=-3.620872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.791711 -1.434746 2.644114 2 6 0 -0.030803 -0.776740 1.978343 3 8 0 1.310527 -1.001927 2.081675 4 6 0 2.253882 0.056894 1.843440 5 6 0 6.142447 0.016573 2.254137 6 6 0 4.743928 0.560672 1.945144 7 6 0 3.642045 -0.486760 2.151712 8 6 0 -0.481618 0.294807 1.003082 9 1 0 -1.569532 0.264577 0.937839 10 1 0 -0.174342 1.291593 1.339587 11 1 0 -0.047050 0.133891 0.010369 12 1 0 2.019287 0.910460 2.493554 13 1 0 2.197258 0.396845 0.800425 14 1 0 3.825975 -1.359163 1.511422 15 1 0 3.653545 -0.849509 3.187143 16 1 0 4.543490 1.434089 2.581805 17 1 0 4.714799 0.924896 0.908328 18 1 0 6.909861 0.783024 2.099593 19 1 0 6.213707 -0.323309 3.294217 20 1 0 6.386690 -0.836168 1.609407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206318 0.000000 3 O 2.218801 1.364022 0.000000 4 C 3.484495 2.435761 1.437976 0.000000 5 C 7.095136 6.230123 4.941107 3.910401 0.000000 6 C 5.925669 4.958612 3.774731 2.542531 1.532115 7 C 4.560628 3.688355 2.388781 1.522362 2.552615 8 C 2.404267 1.517425 2.461029 2.871543 6.746909 9 H 2.530628 2.129478 3.347706 3.934684 7.827437 10 H 3.084779 2.169473 2.831212 2.770311 6.508756 11 H 3.154641 2.168510 2.724593 2.942850 6.584689 12 H 3.663929 2.704618 2.080675 1.098298 4.225731 13 H 3.960789 2.780117 2.093909 1.098478 4.221659 14 H 4.755179 3.928355 2.603898 2.141711 2.794695 15 H 4.516379 3.878262 2.595192 2.141532 2.795574 16 H 6.057926 5.116257 4.078768 2.772031 2.161801 17 H 6.237188 5.153759 4.083926 2.771998 2.162043 18 H 8.033008 7.114801 5.876981 4.719218 1.095561 19 H 7.122767 6.397736 5.096268 4.234327 1.096524 20 H 7.277249 6.428364 5.100778 4.234670 1.096584 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.316436 4.351412 0.000000 9 H 6.400165 5.403567 1.090289 0.000000 10 H 5.009024 4.287994 1.096009 1.778403 0.000000 11 H 5.184493 4.310450 1.095547 1.787522 1.767285 12 H 2.801209 2.168507 2.975745 3.964472 2.507770 13 H 2.796918 2.166597 2.688467 3.771616 2.591477 14 H 2.171754 1.097674 4.642131 5.663658 4.801934 15 H 2.172581 1.097195 4.814472 5.794919 4.759253 16 H 1.099259 2.165004 5.389066 6.437346 4.880712 17 H 1.099315 2.165542 5.235335 6.318996 4.921803 18 H 2.182787 3.506236 7.488301 8.574297 7.142981 19 H 2.182125 2.818772 7.103431 8.153339 6.872820 20 H 2.182326 2.819442 6.987158 8.060032 6.902703 11 12 13 14 15 11 H 0.000000 12 H 3.322502 0.000000 13 H 2.393794 1.778246 0.000000 14 H 4.413920 3.062661 2.498360 0.000000 15 H 4.975276 2.499871 3.061142 1.759977 0.000000 16 H 5.419950 2.579452 3.123139 3.076167 2.524531 17 H 4.909911 3.127128 2.574586 2.524015 3.076974 18 H 7.292794 4.908071 4.903632 3.800692 3.801516 19 H 7.084473 4.444818 4.782205 3.154776 2.615871 20 H 6.700071 4.786087 4.441409 2.615413 3.155869 16 17 18 19 20 16 H 0.000000 17 H 1.757597 0.000000 18 H 2.501225 2.501507 0.000000 19 H 2.526976 3.081754 1.770799 0.000000 20 H 3.081722 2.527465 1.770811 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5670082 0.7084000 0.6571325 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9791213903 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001681 -0.000503 0.002894 Rot= 1.000000 0.000592 -0.000279 0.000295 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.320826326 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000187195 -0.002735586 -0.002929514 2 6 0.000323986 0.003459216 0.002420175 3 8 -0.000277886 0.000081141 0.003844057 4 6 0.000091639 -0.000829661 -0.003318053 5 6 0.000001688 -0.000000960 0.000000155 6 6 -0.000001041 0.000002119 -0.000001017 7 6 0.000003400 -0.000001770 0.000000227 8 6 0.000056337 0.000005266 -0.000010873 9 1 0.000000022 -0.000000223 -0.000002679 10 1 0.000001698 0.000006695 0.000003994 11 1 -0.000000229 0.000000437 0.000000373 12 1 0.000002809 0.000005015 0.000001493 13 1 -0.000012884 0.000006890 -0.000007629 14 1 0.000000018 0.000000227 0.000000872 15 1 -0.000001746 0.000002011 -0.000001696 16 1 -0.000001030 -0.000000638 -0.000000344 17 1 -0.000000432 -0.000000374 0.000000274 18 1 -0.000000440 0.000000268 -0.000000094 19 1 0.000000723 -0.000000026 -0.000000022 20 1 0.000000563 -0.000000049 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844057 RMS 0.001004983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004930218 RMS 0.000658446 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-05 DEPred=-3.62D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-02 DXNew= 1.1852D+00 2.2732D-01 Trust test= 9.98D-01 RLast= 7.58D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00229 0.00245 0.00274 0.00426 Eigenvalues --- 0.03424 0.03560 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05470 0.05874 0.06363 Eigenvalues --- 0.06587 0.07970 0.08296 0.10740 0.11173 Eigenvalues --- 0.12836 0.13911 0.14033 0.14528 0.15030 Eigenvalues --- 0.15503 0.16066 0.16596 0.17764 0.20181 Eigenvalues --- 0.20863 0.21880 0.24316 0.28701 0.29379 Eigenvalues --- 0.29551 0.31505 0.33057 0.33879 0.34333 Eigenvalues --- 0.34554 0.34705 0.34798 0.34826 0.34851 Eigenvalues --- 0.34931 0.35001 0.35058 0.35206 0.35568 Eigenvalues --- 0.37040 0.49117 0.900081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.42869799D-07 EMin= 1.63773228D-03 Quartic linear search produced a step of 0.00232. Iteration 1 RMS(Cart)= 0.00108100 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27961 -0.00001 -0.00000 -0.00002 -0.00003 2.27959 R2 2.57763 -0.00003 0.00000 0.00007 0.00007 2.57770 R3 2.86752 -0.00000 -0.00000 -0.00002 -0.00002 2.86750 R4 2.71738 0.00000 0.00000 0.00005 0.00005 2.71743 R5 2.87685 0.00000 -0.00000 0.00000 0.00000 2.87685 R6 2.07548 0.00000 0.00000 0.00002 0.00002 2.07550 R7 2.07582 0.00001 0.00000 0.00000 0.00000 2.07582 R8 2.89528 0.00000 -0.00000 0.00001 0.00001 2.89529 R9 2.07031 -0.00000 -0.00000 -0.00000 -0.00000 2.07031 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07224 0.00000 -0.00000 0.00000 0.00000 2.07224 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89931 R13 2.07730 -0.00000 -0.00000 -0.00000 -0.00000 2.07730 R14 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 R15 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 R16 2.07340 -0.00000 -0.00000 -0.00001 -0.00001 2.07339 R17 2.06035 0.00000 0.00000 0.00001 0.00001 2.06036 R18 2.07116 0.00001 0.00000 0.00002 0.00002 2.07118 R19 2.07028 -0.00000 -0.00000 -0.00002 -0.00002 2.07026 A1 2.08107 -0.00000 0.00000 -0.00013 -0.00012 2.08094 A2 2.15616 0.00006 0.00000 0.00033 0.00034 2.15650 A3 2.04589 -0.00009 -0.00001 -0.00020 -0.00021 2.04568 A4 2.10715 -0.00013 -0.00001 -0.00036 -0.00037 2.10678 A5 1.87727 0.00000 0.00000 0.00003 0.00003 1.87730 A6 1.91140 0.00000 -0.00000 -0.00003 -0.00003 1.91138 A7 1.92983 -0.00001 0.00000 0.00002 0.00002 1.92985 A8 1.93098 -0.00000 0.00000 -0.00001 -0.00001 1.93096 A9 1.92815 0.00001 -0.00000 0.00003 0.00002 1.92817 A10 1.88653 -0.00000 0.00000 -0.00003 -0.00003 1.88650 A11 1.94174 -0.00000 0.00000 -0.00001 -0.00001 1.94174 A12 1.93981 0.00000 -0.00000 0.00001 0.00001 1.93982 A13 1.94002 0.00000 0.00000 0.00000 0.00000 1.94003 A14 1.88087 -0.00000 -0.00000 -0.00000 -0.00000 1.88087 A15 1.88081 -0.00000 -0.00000 -0.00000 -0.00000 1.88081 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96705 0.00000 -0.00000 0.00001 0.00001 1.96706 A18 1.90901 0.00000 -0.00000 0.00001 0.00001 1.90902 A19 1.90928 -0.00000 0.00000 -0.00000 -0.00000 1.90928 A20 1.91082 -0.00000 -0.00000 -0.00001 -0.00001 1.91080 A21 1.91149 -0.00000 0.00000 -0.00001 -0.00001 1.91149 A22 1.85268 0.00000 0.00000 0.00000 0.00000 1.85268 A23 1.96472 -0.00000 0.00000 -0.00000 -0.00000 1.96472 A24 1.89494 0.00000 -0.00000 0.00001 0.00001 1.89495 A25 1.89518 -0.00000 -0.00000 -0.00002 -0.00002 1.89516 A26 1.92166 -0.00000 -0.00000 0.00001 0.00001 1.92167 A27 1.92329 0.00000 0.00000 -0.00001 -0.00001 1.92329 A28 1.86080 0.00000 0.00000 0.00001 0.00001 1.86081 A29 1.89160 0.00000 0.00000 0.00003 0.00003 1.89163 A30 1.94079 -0.00000 -0.00000 -0.00009 -0.00009 1.94070 A31 1.93993 0.00000 0.00000 0.00009 0.00009 1.94003 A32 1.90005 0.00000 -0.00000 -0.00006 -0.00006 1.89999 A33 1.91506 -0.00000 0.00000 -0.00003 -0.00003 1.91503 A34 1.87610 0.00000 0.00000 0.00006 0.00006 1.87616 D1 -2.63894 -0.00493 -0.00000 0.00000 0.00000 -2.63894 D2 0.51486 -0.00307 0.00005 -0.00018 -0.00013 0.51473 D3 -0.11557 0.00097 -0.00002 -0.00076 -0.00079 -0.11636 D4 1.97229 0.00097 -0.00003 -0.00088 -0.00090 1.97138 D5 -2.22142 0.00097 -0.00003 -0.00080 -0.00083 -2.22225 D6 3.01325 -0.00097 -0.00008 -0.00058 -0.00066 3.01259 D7 -1.18209 -0.00097 -0.00009 -0.00069 -0.00077 -1.18286 D8 0.90739 -0.00097 -0.00009 -0.00061 -0.00070 0.90670 D9 3.06011 0.00001 -0.00004 0.00156 0.00152 3.06163 D10 0.96068 0.00000 -0.00004 0.00157 0.00153 0.96221 D11 -1.11635 0.00001 -0.00004 0.00162 0.00158 -1.11477 D12 -3.13331 -0.00000 -0.00000 0.00003 0.00003 -3.13328 D13 1.01773 -0.00000 0.00000 0.00001 0.00001 1.01775 D14 -0.99894 -0.00000 0.00000 0.00001 0.00001 -0.99893 D15 -1.04630 0.00000 -0.00000 0.00001 0.00001 -1.04630 D16 3.10474 0.00000 -0.00000 -0.00001 -0.00001 3.10473 D17 1.08807 0.00000 -0.00000 -0.00001 -0.00001 1.08806 D18 1.04210 0.00000 -0.00000 -0.00002 -0.00002 1.04207 D19 -1.09005 0.00000 -0.00000 -0.00004 -0.00004 -1.09009 D20 -3.10671 0.00000 -0.00000 -0.00004 -0.00004 -3.10676 D21 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D22 -1.01119 -0.00000 -0.00000 0.00001 0.00001 -1.01118 D23 1.01123 0.00000 -0.00000 0.00001 0.00001 1.01124 D24 -1.04498 0.00000 0.00000 0.00001 0.00001 -1.04497 D25 1.08488 -0.00000 -0.00000 0.00001 0.00001 1.08488 D26 3.10730 0.00000 -0.00000 0.00001 0.00001 3.10731 D27 1.04600 0.00000 -0.00000 0.00001 0.00001 1.04602 D28 -3.10733 -0.00000 -0.00000 0.00001 0.00001 -3.10732 D29 -1.08491 0.00000 -0.00000 0.00001 0.00001 -1.08490 D30 -3.14127 -0.00000 -0.00000 0.00001 0.00001 -3.14127 D31 -1.02430 0.00000 -0.00000 0.00002 0.00002 -1.02427 D32 1.02348 0.00000 -0.00000 0.00003 0.00003 1.02351 D33 1.01308 -0.00000 -0.00000 -0.00000 -0.00000 1.01308 D34 3.13005 -0.00000 -0.00000 0.00002 0.00002 3.13007 D35 -1.10535 0.00000 -0.00000 0.00002 0.00002 -1.10533 D36 -1.01161 -0.00000 -0.00000 0.00001 0.00001 -1.01160 D37 1.10537 0.00000 -0.00000 0.00003 0.00002 1.10539 D38 -3.13004 0.00000 -0.00000 0.00003 0.00003 -3.13000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004282 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-6.540439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.792376 -1.434103 2.644328 2 6 0 -0.031028 -0.776590 1.978597 3 8 0 1.310235 -1.001903 2.083035 4 6 0 2.253519 0.056980 1.844644 5 6 0 6.142303 0.016562 2.253365 6 6 0 4.743610 0.560737 1.945264 7 6 0 3.641840 -0.486770 2.152041 8 6 0 -0.480681 0.294527 1.002343 9 1 0 -1.568510 0.264148 0.935633 10 1 0 -0.174047 1.291458 1.339036 11 1 0 -0.044784 0.133410 0.010259 12 1 0 2.019261 0.910344 2.495165 13 1 0 2.196352 0.397306 0.801780 14 1 0 3.825457 -1.358972 1.511388 15 1 0 3.653849 -0.849836 3.187352 16 1 0 4.543472 1.433937 2.582316 17 1 0 4.713947 0.925303 0.908585 18 1 0 6.909615 0.783087 2.098691 19 1 0 6.214106 -0.323675 3.293292 20 1 0 6.386242 -0.835952 1.608221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206305 0.000000 3 O 2.218743 1.364060 0.000000 4 C 3.484293 2.435556 1.438001 0.000000 5 C 7.095566 6.230136 4.941170 3.910413 0.000000 6 C 5.925810 4.958500 3.774770 2.542529 1.532121 7 C 4.560927 3.688365 2.388829 1.522364 2.552631 8 C 2.404460 1.517416 2.460895 2.870844 6.745831 9 H 2.531023 2.129498 3.347624 3.934097 7.826516 10 H 3.084607 2.169405 2.831277 2.769955 6.508274 11 H 3.155045 2.168558 2.724227 2.941599 6.582189 12 H 3.663876 2.704861 2.080686 1.098310 4.225729 13 H 3.959992 2.779236 2.093945 1.098479 4.221682 14 H 4.755374 3.928094 2.603962 2.141721 2.794709 15 H 4.517208 3.878759 2.595220 2.141519 2.795599 16 H 6.058117 5.116342 4.078777 2.772014 2.161810 17 H 6.236922 5.153266 4.083958 2.771985 2.162047 18 H 8.033326 7.114741 5.877031 4.719217 1.095561 19 H 7.123553 6.398066 5.096338 4.234352 1.096524 20 H 7.277628 6.428223 5.100866 4.234693 1.096584 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.315373 4.350564 0.000000 9 H 6.399233 5.402895 1.090296 0.000000 10 H 5.008475 4.287664 1.096019 1.778377 0.000000 11 H 5.182236 4.308486 1.095535 1.787498 1.767323 12 H 2.801195 2.168507 2.976148 3.965073 2.508482 13 H 2.796926 2.166618 2.686502 3.769593 2.589776 14 H 2.171759 1.097674 4.640691 5.662234 4.801096 15 H 2.172574 1.097192 4.814371 5.795190 4.759643 16 H 1.099258 2.164993 5.388570 6.437103 4.880680 17 H 1.099315 2.165536 5.233625 6.317208 4.920553 18 H 2.182786 3.506243 7.487132 8.573249 7.142394 19 H 2.182137 2.818795 7.102872 8.153110 6.872865 20 H 2.182334 2.819470 6.985678 8.058578 6.901864 11 12 13 14 15 11 H 0.000000 12 H 3.322449 0.000000 13 H 2.391408 1.778236 0.000000 14 H 4.411276 3.062671 2.498408 0.000000 15 H 4.973990 2.499847 3.061146 1.759978 0.000000 16 H 5.418389 2.579416 3.123122 3.076162 2.524503 17 H 4.907097 3.127106 2.574582 2.524025 3.076963 18 H 7.290219 4.908049 4.903638 3.800707 3.801530 19 H 7.082439 4.444832 4.782238 3.154784 2.615910 20 H 6.697107 4.786099 4.441448 2.615444 3.155918 16 17 18 19 20 16 H 0.000000 17 H 1.757597 0.000000 18 H 2.501226 2.501507 0.000000 19 H 2.526995 3.081761 1.770798 0.000000 20 H 3.081730 2.527466 1.770811 1.769611 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5671607 0.7084491 0.6571817 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9861314900 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000178 -0.000651 0.000192 Rot= 1.000000 0.000138 0.000005 0.000029 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320826393 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000229275 -0.002718906 -0.002947985 2 6 0.000390702 0.003435391 0.002436171 3 8 -0.000275051 0.000132029 0.003822602 4 6 0.000115686 -0.000849355 -0.003311626 5 6 -0.000000650 0.000000513 -0.000000219 6 6 0.000000673 -0.000000124 0.000000120 7 6 -0.000000106 0.000000250 0.000000327 8 6 -0.000000752 0.000001656 0.000001531 9 1 -0.000000358 -0.000000348 -0.000000005 10 1 -0.000000687 0.000000013 -0.000000625 11 1 0.000000068 -0.000001544 -0.000000001 12 1 0.000000243 -0.000000475 -0.000000024 13 1 -0.000000767 0.000000149 -0.000000171 14 1 -0.000000120 0.000000126 -0.000000017 15 1 0.000000180 -0.000000165 0.000000281 16 1 0.000000075 0.000000218 -0.000000132 17 1 0.000000148 0.000000024 -0.000000154 18 1 0.000000068 0.000000186 -0.000000099 19 1 -0.000000144 0.000000335 0.000000010 20 1 0.000000068 0.000000029 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822602 RMS 0.001003595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004926809 RMS 0.000657743 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.62D-08 DEPred=-6.54D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.34D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00164 0.00229 0.00244 0.00274 0.00408 Eigenvalues --- 0.03423 0.03561 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05470 0.05875 0.06358 Eigenvalues --- 0.06586 0.07970 0.08296 0.10738 0.11175 Eigenvalues --- 0.12836 0.13906 0.14067 0.14531 0.15036 Eigenvalues --- 0.15497 0.16074 0.16596 0.17763 0.20160 Eigenvalues --- 0.20897 0.22248 0.24316 0.28736 0.29439 Eigenvalues --- 0.29576 0.31499 0.33053 0.33887 0.34335 Eigenvalues --- 0.34555 0.34704 0.34798 0.34826 0.34849 Eigenvalues --- 0.34933 0.35001 0.35067 0.35203 0.35568 Eigenvalues --- 0.37049 0.49604 0.900061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.95333837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03599 -0.03599 Iteration 1 RMS(Cart)= 0.00015919 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27959 -0.00000 -0.00000 0.00000 0.00000 2.27959 R2 2.57770 0.00000 0.00000 -0.00001 -0.00000 2.57770 R3 2.86750 0.00000 -0.00000 0.00000 0.00000 2.86750 R4 2.71743 -0.00000 0.00000 -0.00000 -0.00000 2.71743 R5 2.87685 0.00000 0.00000 -0.00000 -0.00000 2.87685 R6 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07551 R7 2.07582 0.00000 0.00000 -0.00000 -0.00000 2.07582 R8 2.89529 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R9 2.07031 0.00000 -0.00000 0.00000 0.00000 2.07031 R10 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 R11 2.07224 0.00000 0.00000 0.00000 0.00000 2.07224 R12 2.89931 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07730 0.00000 -0.00000 0.00000 0.00000 2.07730 R14 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R15 2.07430 -0.00000 -0.00000 0.00000 0.00000 2.07430 R16 2.07339 0.00000 -0.00000 0.00000 0.00000 2.07339 R17 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R18 2.07118 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R19 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 A1 2.08094 0.00002 -0.00000 0.00002 0.00001 2.08096 A2 2.15650 -0.00003 0.00001 -0.00003 -0.00002 2.15648 A3 2.04568 -0.00000 -0.00001 0.00002 0.00001 2.04568 A4 2.10678 0.00000 -0.00001 0.00001 0.00000 2.10678 A5 1.87730 0.00000 0.00000 0.00000 0.00000 1.87730 A6 1.91138 -0.00000 -0.00000 -0.00001 -0.00001 1.91136 A7 1.92985 -0.00000 0.00000 0.00000 0.00000 1.92985 A8 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A9 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A10 1.88650 -0.00000 -0.00000 0.00000 0.00000 1.88650 A11 1.94174 0.00000 -0.00000 0.00000 0.00000 1.94174 A12 1.93982 -0.00000 0.00000 -0.00000 -0.00000 1.93981 A13 1.94003 0.00000 0.00000 0.00000 0.00000 1.94003 A14 1.88087 0.00000 -0.00000 0.00000 0.00000 1.88087 A15 1.88081 -0.00000 -0.00000 -0.00000 -0.00000 1.88081 A16 1.87776 0.00000 -0.00000 0.00000 0.00000 1.87776 A17 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A18 1.90902 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A19 1.90928 -0.00000 -0.00000 -0.00000 -0.00000 1.90928 A20 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A21 1.91149 0.00000 -0.00000 0.00000 0.00000 1.91149 A22 1.85268 -0.00000 0.00000 0.00000 0.00000 1.85268 A23 1.96472 0.00000 -0.00000 0.00000 0.00000 1.96472 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.89516 0.00000 -0.00000 0.00000 0.00000 1.89516 A26 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A27 1.92329 -0.00000 -0.00000 0.00000 0.00000 1.92329 A28 1.86081 0.00000 0.00000 -0.00000 -0.00000 1.86081 A29 1.89163 -0.00000 0.00000 -0.00001 -0.00001 1.89162 A30 1.94070 0.00000 -0.00000 0.00003 0.00003 1.94073 A31 1.94003 -0.00000 0.00000 -0.00003 -0.00003 1.94000 A32 1.89999 -0.00000 -0.00000 0.00001 0.00001 1.89999 A33 1.91503 0.00000 -0.00000 -0.00001 -0.00001 1.91503 A34 1.87616 0.00000 0.00000 0.00000 0.00001 1.87617 D1 -2.63894 -0.00493 0.00000 0.00000 -0.00000 -2.63894 D2 0.51473 -0.00306 -0.00000 0.00002 0.00002 0.51475 D3 -0.11636 0.00097 -0.00003 0.00017 0.00014 -0.11621 D4 1.97138 0.00098 -0.00003 0.00020 0.00017 1.97155 D5 -2.22225 0.00098 -0.00003 0.00021 0.00018 -2.22207 D6 3.01259 -0.00098 -0.00002 0.00015 0.00013 3.01271 D7 -1.18286 -0.00098 -0.00003 0.00018 0.00015 -1.18271 D8 0.90670 -0.00097 -0.00003 0.00018 0.00016 0.90686 D9 3.06163 0.00000 0.00005 0.00019 0.00024 3.06187 D10 0.96221 0.00000 0.00006 0.00019 0.00025 0.96246 D11 -1.11477 0.00000 0.00006 0.00019 0.00025 -1.11452 D12 -3.13328 -0.00000 0.00000 0.00003 0.00003 -3.13325 D13 1.01775 0.00000 0.00000 0.00003 0.00003 1.01778 D14 -0.99893 0.00000 0.00000 0.00003 0.00003 -0.99889 D15 -1.04630 -0.00000 0.00000 0.00002 0.00002 -1.04628 D16 3.10473 -0.00000 -0.00000 0.00002 0.00002 3.10475 D17 1.08806 0.00000 -0.00000 0.00002 0.00002 1.08808 D18 1.04207 -0.00000 -0.00000 0.00002 0.00002 1.04209 D19 -1.09009 0.00000 -0.00000 0.00003 0.00002 -1.09006 D20 -3.10676 0.00000 -0.00000 0.00003 0.00002 -3.10674 D21 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D22 -1.01118 0.00000 0.00000 -0.00000 -0.00000 -1.01118 D23 1.01124 -0.00000 0.00000 -0.00000 -0.00000 1.01124 D24 -1.04497 -0.00000 0.00000 -0.00000 -0.00000 -1.04497 D25 1.08488 0.00000 0.00000 -0.00000 -0.00000 1.08488 D26 3.10731 -0.00000 0.00000 -0.00000 -0.00000 3.10730 D27 1.04602 -0.00000 0.00000 -0.00000 -0.00000 1.04601 D28 -3.10732 0.00000 0.00000 -0.00000 -0.00000 -3.10732 D29 -1.08490 -0.00000 0.00000 -0.00000 -0.00000 -1.08490 D30 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D31 -1.02427 -0.00000 0.00000 -0.00001 -0.00001 -1.02428 D32 1.02351 -0.00000 0.00000 -0.00001 -0.00001 1.02351 D33 1.01308 0.00000 -0.00000 -0.00000 -0.00000 1.01307 D34 3.13007 -0.00000 0.00000 -0.00001 -0.00001 3.13006 D35 -1.10533 -0.00000 0.00000 -0.00001 -0.00001 -1.10534 D36 -1.01160 0.00000 0.00000 -0.00001 -0.00000 -1.01160 D37 1.10539 -0.00000 0.00000 -0.00001 -0.00001 1.10538 D38 -3.13000 -0.00000 0.00000 -0.00001 -0.00001 -3.13001 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.875217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2063 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5174 -DE/DX = 0.0 ! ! R4 R(3,4) 1.438 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5224 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0985 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0903 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0955 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.2294 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.5582 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.2085 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.7093 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5614 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.5138 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.572 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.636 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4761 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0885 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2533 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1433 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1554 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7659 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7627 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5876 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7045 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3786 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3937 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.481 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5201 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1507 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.57 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5727 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5846 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1037 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1963 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6164 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.3822 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1937 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1553 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.8612 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.7234 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4962 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -151.2 -DE/DX = -0.0049 ! ! D2 D(8,2,3,4) 29.4919 -DE/DX = -0.0031 ! ! D3 D(1,2,8,9) -6.6668 -DE/DX = 0.001 ! ! D4 D(1,2,8,10) 112.9519 -DE/DX = 0.001 ! ! D5 D(1,2,8,11) -127.3254 -DE/DX = 0.001 ! ! D6 D(3,2,8,9) 172.6086 -DE/DX = -0.001 ! ! D7 D(3,2,8,10) -67.7727 -DE/DX = -0.001 ! ! D8 D(3,2,8,11) 51.95 -DE/DX = -0.001 ! ! D9 D(2,3,4,7) 175.4185 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 55.1308 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -63.8719 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5236 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3127 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2342 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9483 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.888 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3411 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7064 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4573 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0042 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9679 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9365 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9398 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8722 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1592 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0355 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9323 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0362 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1599 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9813 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6866 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.643 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0451 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3398 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3306 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9603 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3344 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470203 RMS(Int)= 0.00408064 Iteration 2 RMS(Cart)= 0.00015126 RMS(Int)= 0.00407863 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00407863 Iteration 1 RMS(Cart)= 0.00563829 RMS(Int)= 0.00156403 Iteration 2 RMS(Cart)= 0.00216221 RMS(Int)= 0.00173908 Iteration 3 RMS(Cart)= 0.00082906 RMS(Int)= 0.00188491 Iteration 4 RMS(Cart)= 0.00031788 RMS(Int)= 0.00194952 Iteration 5 RMS(Cart)= 0.00012188 RMS(Int)= 0.00197541 Iteration 6 RMS(Cart)= 0.00004673 RMS(Int)= 0.00198549 Iteration 7 RMS(Cart)= 0.00001792 RMS(Int)= 0.00198938 Iteration 8 RMS(Cart)= 0.00000687 RMS(Int)= 0.00199087 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00199145 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199167 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.786456 -1.393288 2.684680 2 6 0 -0.030578 -0.770754 1.980085 3 8 0 1.310807 -0.998614 2.077175 4 6 0 2.254159 0.063500 1.853881 5 6 0 6.144056 0.013669 2.250808 6 6 0 4.744880 0.563866 1.955864 7 6 0 3.642965 -0.486253 2.148152 8 6 0 -0.485527 0.280457 0.984804 9 1 0 -1.574679 0.261329 0.938301 10 1 0 -0.161423 1.281954 1.290253 11 1 0 -0.069546 0.088906 -0.010462 12 1 0 2.022350 0.905987 2.519303 13 1 0 2.194265 0.421320 0.817032 14 1 0 3.824153 -1.347696 1.492409 15 1 0 3.657656 -0.866676 3.177188 16 1 0 4.547160 1.426382 2.608064 17 1 0 4.712538 0.945817 0.925533 18 1 0 6.911466 0.782187 2.106846 19 1 0 6.218564 -0.344034 3.284676 20 1 0 6.385570 -0.828058 1.590742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206380 0.000000 3 O 2.218860 1.364060 0.000000 4 C 3.472434 2.435556 1.438005 0.000000 5 C 7.085180 6.230146 4.941170 3.910414 0.000000 6 C 5.912470 4.958508 3.774774 2.542530 1.532123 7 C 4.553059 3.688375 2.388831 1.522369 2.552629 8 C 2.404487 1.517435 2.460916 2.882402 6.754651 9 H 2.531579 2.129497 3.348211 3.941754 7.833446 10 H 3.080911 2.169470 2.826251 2.763575 6.503098 11 H 3.158266 2.168597 2.728791 2.979266 6.612704 12 H 3.633649 2.704946 2.080691 1.098321 4.225729 13 H 3.957980 2.779147 2.093960 1.098489 4.221699 14 H 4.762489 3.928058 2.603981 2.141732 2.794715 15 H 4.502223 3.878831 2.595215 2.141535 2.795599 16 H 6.033561 5.116390 4.078778 2.772020 2.161820 17 H 6.229361 5.153237 4.083977 2.771992 2.162059 18 H 8.020261 7.114751 5.877033 4.719218 1.095565 19 H 7.108533 6.398111 5.096334 4.234356 1.096534 20 H 7.276959 6.428206 5.100875 4.234699 1.096595 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.327329 4.357255 0.000000 9 H 6.408104 5.407997 1.090312 0.000000 10 H 5.003049 4.282046 1.096056 1.778437 0.000000 11 H 5.222138 4.332801 1.095576 1.787542 1.767390 12 H 2.801193 2.168521 3.005898 3.981679 2.533926 13 H 2.796944 2.166633 2.688731 3.774287 2.552234 14 H 2.171773 1.097684 4.634855 5.660687 4.779199 15 H 2.172588 1.097202 4.825809 5.801926 4.771006 16 H 1.099268 2.165008 5.410735 6.451540 4.891650 17 H 1.099325 2.165550 5.240811 6.324380 4.899134 18 H 2.182786 3.506244 7.498415 8.582042 7.137392 19 H 2.182148 2.818798 7.115071 8.161285 6.879375 20 H 2.182345 2.819471 6.986268 8.060894 6.885170 11 12 13 14 15 11 H 0.000000 12 H 3.382804 0.000000 13 H 2.433123 1.778253 0.000000 14 H 4.413993 3.062694 2.498416 0.000000 15 H 4.996628 2.499875 3.061173 1.759994 0.000000 16 H 5.473527 2.579410 3.123149 3.076188 2.524526 17 H 4.947597 3.127108 2.574601 2.524040 3.076988 18 H 7.327903 4.908045 4.903655 3.800715 3.801534 19 H 7.112363 4.444836 4.782261 3.154800 2.615905 20 H 6.713658 4.786108 4.441465 2.615444 3.155917 16 17 18 19 20 16 H 0.000000 17 H 1.757613 0.000000 18 H 2.501230 2.501512 0.000000 19 H 2.527008 3.081783 1.770810 0.000000 20 H 3.081752 2.527483 1.770824 1.769628 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5496028 0.7082493 0.6578456 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9548246352 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001270 -0.018669 0.002868 Rot= 0.999987 0.004905 -0.000171 0.001057 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320262342 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000586767 -0.003805783 -0.004097039 2 6 0.000496107 0.006293865 0.005173287 3 8 0.000146090 -0.000752149 0.003520111 4 6 0.000000982 -0.000913223 -0.003900280 5 6 -0.000000821 -0.000002343 0.000005088 6 6 -0.000005350 0.000013103 -0.000002529 7 6 -0.000000846 0.000008128 0.000013814 8 6 -0.000003639 -0.000803637 -0.000736014 9 1 -0.000018783 0.000032836 -0.000076429 10 1 0.000006935 -0.000163510 0.000169053 11 1 0.000085912 0.000087998 -0.000045585 12 1 -0.000138061 -0.000047555 0.000067284 13 1 0.000038577 0.000044134 -0.000067746 14 1 -0.000005996 0.000005657 -0.000008263 15 1 -0.000017638 0.000009449 -0.000011856 16 1 0.000002433 -0.000008968 -0.000004840 17 1 0.000001825 -0.000002195 0.000005898 18 1 0.000000201 -0.000001557 0.000000246 19 1 -0.000001058 0.000002980 -0.000006863 20 1 -0.000000103 0.000002770 0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006293865 RMS 0.001463801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006129633 RMS 0.000843315 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00164 0.00229 0.00244 0.00274 0.00408 Eigenvalues --- 0.03424 0.03561 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05470 0.05875 0.06359 Eigenvalues --- 0.06586 0.07970 0.08296 0.10738 0.11174 Eigenvalues --- 0.12836 0.13907 0.14065 0.14531 0.15036 Eigenvalues --- 0.15498 0.16074 0.16596 0.17763 0.20166 Eigenvalues --- 0.20896 0.22257 0.24318 0.28736 0.29440 Eigenvalues --- 0.29576 0.31500 0.33053 0.33893 0.34336 Eigenvalues --- 0.34556 0.34704 0.34798 0.34826 0.34850 Eigenvalues --- 0.34934 0.35001 0.35069 0.35203 0.35568 Eigenvalues --- 0.37050 0.49603 0.900061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.16983286D-05 EMin= 1.64014717D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00741835 RMS(Int)= 0.00006993 Iteration 2 RMS(Cart)= 0.00011905 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001499 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27973 -0.00006 0.00000 -0.00045 -0.00045 2.27928 R2 2.57770 0.00027 0.00000 0.00135 0.00135 2.57905 R3 2.86754 -0.00015 0.00000 -0.00015 -0.00015 2.86738 R4 2.71744 -0.00013 0.00000 0.00021 0.00021 2.71765 R5 2.87686 -0.00004 0.00000 -0.00013 -0.00013 2.87673 R6 2.07553 0.00003 0.00000 0.00002 0.00002 2.07555 R7 2.07584 0.00008 0.00000 0.00025 0.00025 2.07609 R8 2.89529 -0.00000 0.00000 -0.00001 -0.00001 2.89528 R9 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07226 -0.00000 0.00000 -0.00001 -0.00001 2.07225 R12 2.89932 -0.00000 0.00000 -0.00000 -0.00000 2.89932 R13 2.07732 -0.00001 0.00000 -0.00003 -0.00003 2.07729 R14 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R15 2.07432 -0.00000 0.00000 0.00003 0.00003 2.07435 R16 2.07341 -0.00001 0.00000 -0.00005 -0.00005 2.07336 R17 2.06039 0.00002 0.00000 0.00009 0.00009 2.06048 R18 2.07125 -0.00010 0.00000 0.00010 0.00010 2.07135 R19 2.07034 0.00006 0.00000 -0.00025 -0.00025 2.07009 A1 2.08103 0.00063 0.00000 0.00239 0.00231 2.08334 A2 2.15641 0.00001 0.00000 0.00057 0.00048 2.15690 A3 2.04568 -0.00060 0.00000 -0.00271 -0.00279 2.04289 A4 2.10677 -0.00075 0.00000 -0.00452 -0.00452 2.10225 A5 1.87730 0.00007 0.00000 0.00032 0.00032 1.87762 A6 1.91137 -0.00016 0.00000 -0.00083 -0.00083 1.91054 A7 1.92985 0.00005 0.00000 0.00030 0.00030 1.93015 A8 1.93096 0.00007 0.00000 0.00018 0.00018 1.93114 A9 1.92818 -0.00004 0.00000 -0.00012 -0.00012 1.92806 A10 1.88650 0.00001 0.00000 0.00014 0.00014 1.88664 A11 1.94173 0.00000 0.00000 0.00002 0.00002 1.94175 A12 1.93982 -0.00000 0.00000 -0.00002 -0.00002 1.93980 A13 1.94003 0.00000 0.00000 0.00001 0.00001 1.94004 A14 1.88087 -0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88082 -0.00000 0.00000 -0.00001 -0.00001 1.88081 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96705 -0.00000 0.00000 -0.00001 -0.00001 1.96705 A18 1.90902 -0.00000 0.00000 -0.00002 -0.00002 1.90900 A19 1.90928 0.00000 0.00000 0.00001 0.00001 1.90930 A20 1.91081 0.00000 0.00000 -0.00003 -0.00003 1.91078 A21 1.91149 0.00000 0.00000 0.00003 0.00003 1.91151 A22 1.85268 0.00000 0.00000 0.00002 0.00002 1.85269 A23 1.96471 0.00001 0.00000 0.00006 0.00006 1.96477 A24 1.89495 -0.00000 0.00000 -0.00009 -0.00009 1.89486 A25 1.89517 -0.00001 0.00000 -0.00010 -0.00010 1.89507 A26 1.92167 0.00000 0.00000 -0.00006 -0.00006 1.92161 A27 1.92329 0.00001 0.00000 0.00011 0.00011 1.92340 A28 1.86081 0.00001 0.00000 0.00008 0.00008 1.86089 A29 1.89159 0.00017 0.00000 0.00139 0.00139 1.89298 A30 1.94073 -0.00037 0.00000 -0.00187 -0.00187 1.93886 A31 1.94001 0.00012 0.00000 -0.00003 -0.00003 1.93998 A32 1.90001 0.00005 0.00000 -0.00129 -0.00129 1.89872 A33 1.91503 -0.00003 0.00000 0.00144 0.00144 1.91647 A34 1.87617 0.00006 0.00000 0.00034 0.00034 1.87651 D1 -2.57611 -0.00613 0.00000 0.00000 -0.00000 -2.57611 D2 0.55382 -0.00294 0.00000 0.02300 0.02301 0.57683 D3 -0.12865 0.00167 0.00000 -0.00972 -0.00972 -0.13837 D4 1.95911 0.00162 0.00000 -0.01154 -0.01155 1.94756 D5 -2.23450 0.00153 0.00000 -0.01238 -0.01239 -2.24689 D6 3.02515 -0.00167 0.00000 -0.03381 -0.03380 2.99135 D7 -1.17027 -0.00172 0.00000 -0.03563 -0.03563 -1.20590 D8 0.91930 -0.00181 0.00000 -0.03647 -0.03647 0.88283 D9 3.06187 -0.00003 0.00000 -0.01400 -0.01400 3.04787 D10 0.96246 -0.00006 0.00000 -0.01393 -0.01393 0.94853 D11 -1.11453 -0.00000 0.00000 -0.01377 -0.01377 -1.12830 D12 -3.13325 0.00007 0.00000 -0.00020 -0.00020 -3.13345 D13 1.01778 0.00006 0.00000 -0.00009 -0.00009 1.01769 D14 -0.99889 0.00007 0.00000 -0.00009 -0.00009 -0.99898 D15 -1.04628 -0.00005 0.00000 -0.00091 -0.00091 -1.04719 D16 3.10475 -0.00005 0.00000 -0.00080 -0.00080 3.10395 D17 1.08808 -0.00004 0.00000 -0.00079 -0.00079 1.08728 D18 1.04210 -0.00001 0.00000 -0.00069 -0.00069 1.04140 D19 -1.09006 -0.00001 0.00000 -0.00059 -0.00059 -1.09065 D20 -3.10674 -0.00001 0.00000 -0.00058 -0.00058 -3.10731 D21 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D22 -1.01119 -0.00000 0.00000 -0.00005 -0.00005 -1.01123 D23 1.01124 -0.00000 0.00000 -0.00003 -0.00003 1.01121 D24 -1.04497 0.00000 0.00000 0.00000 0.00000 -1.04497 D25 1.08488 -0.00000 0.00000 -0.00005 -0.00005 1.08483 D26 3.10730 -0.00000 0.00000 -0.00004 -0.00004 3.10727 D27 1.04601 0.00000 0.00000 -0.00001 -0.00001 1.04601 D28 -3.10732 -0.00000 0.00000 -0.00006 -0.00006 -3.10738 D29 -1.08490 -0.00000 0.00000 -0.00004 -0.00004 -1.08494 D30 -3.14127 -0.00000 0.00000 -0.00008 -0.00008 -3.14135 D31 -1.02428 -0.00001 0.00000 -0.00021 -0.00021 -1.02449 D32 1.02351 0.00001 0.00000 -0.00008 -0.00008 1.02342 D33 1.01308 -0.00000 0.00000 -0.00004 -0.00004 1.01304 D34 3.13006 -0.00000 0.00000 -0.00016 -0.00016 3.12990 D35 -1.10533 0.00001 0.00000 -0.00003 -0.00003 -1.10537 D36 -1.01160 -0.00000 0.00000 -0.00005 -0.00005 -1.01166 D37 1.10538 -0.00000 0.00000 -0.00018 -0.00018 1.10520 D38 -3.13001 0.00001 0.00000 -0.00005 -0.00005 -3.13007 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.032557 0.001800 NO RMS Displacement 0.007427 0.001200 NO Predicted change in Energy=-3.597429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.786484 -1.386409 2.692511 2 6 0 -0.030561 -0.762828 1.989302 3 8 0 1.310792 -1.000398 2.072598 4 6 0 2.254276 0.062175 1.851338 5 6 0 6.143871 0.013350 2.250929 6 6 0 4.744737 0.563359 1.955471 7 6 0 3.643037 -0.487311 2.145970 8 6 0 -0.485529 0.280526 0.985919 9 1 0 -1.573697 0.248971 0.924418 10 1 0 -0.178457 1.286060 1.295865 11 1 0 -0.052317 0.093568 -0.002702 12 1 0 2.021162 0.903352 2.517981 13 1 0 2.195258 0.421652 0.814875 14 1 0 3.824941 -1.347968 1.489368 15 1 0 3.657059 -0.868815 3.174585 16 1 0 4.546253 1.425152 2.608366 17 1 0 4.713025 0.946295 0.925498 18 1 0 6.911150 0.782239 2.108259 19 1 0 6.217716 -0.345286 3.284510 20 1 0 6.386152 -0.827683 1.590268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206141 0.000000 3 O 2.220780 1.364773 0.000000 4 C 3.471626 2.433134 1.438117 0.000000 5 C 7.084077 6.228524 4.941472 3.910372 0.000000 6 C 5.910941 4.956146 3.775054 2.542523 1.532117 7 C 4.552773 3.687245 2.389144 1.522301 2.552616 8 C 2.404517 1.517353 2.459351 2.881521 6.754301 9 H 2.533836 2.130489 3.346568 3.943026 7.834284 10 H 3.076103 2.168103 2.837088 2.779322 6.519491 11 H 3.161250 2.168402 2.713245 2.959530 6.593788 12 H 3.627167 2.695408 2.080206 1.098332 4.226127 13 H 3.960479 2.781464 2.094368 1.098618 4.221434 14 H 4.765949 3.931567 2.604210 2.141615 2.794745 15 H 4.499486 3.874876 2.595507 2.141384 2.795638 16 H 6.029099 5.110550 4.079038 2.771995 2.161789 17 H 6.229642 5.153095 4.084194 2.772056 2.162053 18 H 8.018600 7.112575 5.877336 4.719213 1.095565 19 H 7.105859 6.394754 5.096647 4.234249 1.096522 20 H 7.278312 6.429435 5.101152 4.234667 1.096590 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.326886 4.356644 0.000000 9 H 6.409720 5.408198 1.090361 0.000000 10 H 5.019483 4.297829 1.096111 1.777702 0.000000 11 H 5.202583 4.313914 1.095444 1.788379 1.767548 12 H 2.801762 2.168596 3.003103 3.986310 2.545261 13 H 2.796584 2.166585 2.689943 3.774499 2.571590 14 H 2.171738 1.097701 4.635257 5.658151 4.796117 15 H 2.172649 1.097174 4.824135 5.802887 4.783749 16 H 1.099252 2.164976 5.409375 6.455453 4.905597 17 H 1.099314 2.165560 5.241361 6.325277 4.917235 18 H 2.182796 3.506243 7.498149 8.583617 7.153764 19 H 2.182120 2.818762 7.113977 8.162677 6.893985 20 H 2.182342 2.819457 6.986657 8.059884 6.902802 11 12 13 14 15 11 H 0.000000 12 H 3.362872 0.000000 13 H 2.414056 1.778459 0.000000 14 H 4.397434 3.062695 2.498472 0.000000 15 H 4.978032 2.499572 3.061111 1.760037 0.000000 16 H 5.453223 2.580025 3.122627 3.076141 2.524589 17 H 4.929217 3.127934 2.574225 2.523942 3.077024 18 H 7.308919 4.908617 4.903315 3.800723 3.801597 19 H 7.093073 4.444967 4.781994 3.154882 2.615938 20 H 6.696278 4.786467 4.441358 2.615469 3.155900 16 17 18 19 20 16 H 0.000000 17 H 1.757601 0.000000 18 H 2.501236 2.501518 0.000000 19 H 2.526937 3.081755 1.770798 0.000000 20 H 3.081723 2.527503 1.770815 1.769614 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5468240 0.7083892 0.6581042 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9703919094 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001579 -0.000803 0.002819 Rot= 1.000000 0.000705 -0.000256 0.000323 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.320298267 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000305450 -0.003123432 -0.003109792 2 6 0.000469667 0.004025514 0.002512721 3 8 -0.000279114 -0.000111279 0.004277432 4 6 0.000061555 -0.000817687 -0.003662166 5 6 0.000002056 -0.000000861 0.000000172 6 6 -0.000001137 0.000001615 -0.000000918 7 6 0.000002693 -0.000000157 -0.000001224 8 6 0.000053428 0.000009101 -0.000009423 9 1 0.000001975 -0.000001987 -0.000002033 10 1 0.000001112 0.000005159 0.000002259 11 1 0.000003128 0.000004034 0.000000849 12 1 0.000003716 0.000004638 0.000000422 13 1 -0.000011236 0.000004610 -0.000008439 14 1 -0.000000073 -0.000000148 0.000000929 15 1 -0.000001718 0.000001934 -0.000001124 16 1 -0.000000823 -0.000000335 -0.000000327 17 1 -0.000000545 -0.000000498 0.000000332 18 1 -0.000000338 -0.000000002 -0.000000106 19 1 0.000000668 -0.000000064 0.000000157 20 1 0.000000439 -0.000000156 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277432 RMS 0.001116042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005429976 RMS 0.000725032 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-05 DEPred=-3.60D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.1852D+00 2.1804D-01 Trust test= 9.99D-01 RLast= 7.27D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00229 0.00244 0.00274 0.00409 Eigenvalues --- 0.03457 0.03562 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05470 0.05879 0.06355 Eigenvalues --- 0.06587 0.07970 0.08296 0.10740 0.11176 Eigenvalues --- 0.12837 0.13911 0.14067 0.14532 0.15036 Eigenvalues --- 0.15501 0.16075 0.16596 0.17763 0.20147 Eigenvalues --- 0.20898 0.22254 0.24310 0.28704 0.29408 Eigenvalues --- 0.29543 0.31498 0.33038 0.33875 0.34331 Eigenvalues --- 0.34555 0.34703 0.34798 0.34826 0.34847 Eigenvalues --- 0.34922 0.35001 0.35066 0.35191 0.35568 Eigenvalues --- 0.37049 0.49466 0.900061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61701985D-07 EMin= 1.63417354D-03 Quartic linear search produced a step of 0.00247. Iteration 1 RMS(Cart)= 0.00095395 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27928 -0.00001 -0.00000 -0.00003 -0.00003 2.27925 R2 2.57905 -0.00002 0.00000 0.00009 0.00010 2.57914 R3 2.86738 -0.00000 -0.00000 -0.00002 -0.00002 2.86736 R4 2.71765 0.00000 0.00000 0.00004 0.00004 2.71769 R5 2.87673 0.00000 -0.00000 0.00000 0.00000 2.87673 R6 2.07555 0.00000 0.00000 0.00002 0.00002 2.07556 R7 2.07609 0.00001 0.00000 0.00001 0.00001 2.07610 R8 2.89528 0.00000 -0.00000 0.00001 0.00001 2.89529 R9 2.07032 -0.00000 -0.00000 -0.00000 -0.00000 2.07032 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07225 0.00000 -0.00000 0.00000 0.00000 2.07225 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07729 -0.00000 -0.00000 -0.00000 -0.00000 2.07728 R14 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 R15 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 R16 2.07336 -0.00000 -0.00000 -0.00000 -0.00000 2.07336 R17 2.06048 -0.00000 0.00000 0.00001 0.00001 2.06049 R18 2.07135 0.00001 0.00000 0.00003 0.00003 2.07138 R19 2.07009 -0.00000 -0.00000 -0.00004 -0.00004 2.07005 A1 2.08334 -0.00001 0.00001 -0.00016 -0.00016 2.08318 A2 2.15690 0.00007 0.00000 0.00039 0.00039 2.15729 A3 2.04289 -0.00008 -0.00001 -0.00023 -0.00023 2.04266 A4 2.10225 -0.00011 -0.00001 -0.00030 -0.00031 2.10194 A5 1.87762 0.00000 0.00000 0.00002 0.00002 1.87764 A6 1.91054 0.00000 -0.00000 0.00002 0.00002 1.91056 A7 1.93015 -0.00001 0.00000 -0.00000 -0.00000 1.93015 A8 1.93114 -0.00000 0.00000 -0.00002 -0.00002 1.93112 A9 1.92806 0.00001 -0.00000 0.00002 0.00002 1.92807 A10 1.88664 -0.00000 0.00000 -0.00003 -0.00003 1.88661 A11 1.94175 -0.00000 0.00000 -0.00000 -0.00000 1.94175 A12 1.93980 0.00000 -0.00000 0.00001 0.00001 1.93980 A13 1.94004 0.00000 0.00000 0.00000 0.00000 1.94004 A14 1.88087 -0.00000 -0.00000 -0.00000 -0.00000 1.88087 A15 1.88081 -0.00000 -0.00000 -0.00000 -0.00000 1.88081 A16 1.87776 -0.00000 -0.00000 -0.00000 -0.00000 1.87776 A17 1.96705 0.00000 -0.00000 0.00001 0.00001 1.96706 A18 1.90900 0.00000 -0.00000 0.00000 0.00000 1.90900 A19 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90929 A20 1.91078 -0.00000 -0.00000 -0.00001 -0.00001 1.91077 A21 1.91151 -0.00000 0.00000 -0.00001 -0.00001 1.91151 A22 1.85269 0.00000 0.00000 0.00000 0.00000 1.85270 A23 1.96477 0.00000 0.00000 0.00000 0.00000 1.96477 A24 1.89486 0.00000 -0.00000 0.00001 0.00001 1.89486 A25 1.89507 -0.00000 -0.00000 -0.00002 -0.00002 1.89505 A26 1.92161 -0.00000 -0.00000 0.00001 0.00001 1.92162 A27 1.92340 0.00000 0.00000 -0.00001 -0.00001 1.92340 A28 1.86089 0.00000 0.00000 0.00000 0.00000 1.86089 A29 1.89298 0.00000 0.00000 0.00004 0.00004 1.89302 A30 1.93886 -0.00000 -0.00000 -0.00023 -0.00024 1.93862 A31 1.93998 0.00000 -0.00000 0.00022 0.00022 1.94020 A32 1.89872 0.00000 -0.00000 -0.00009 -0.00009 1.89863 A33 1.91647 -0.00000 0.00000 0.00004 0.00004 1.91651 A34 1.87651 -0.00000 0.00000 0.00003 0.00003 1.87653 D1 -2.57611 -0.00543 -0.00000 0.00000 0.00000 -2.57611 D2 0.57683 -0.00339 0.00006 -0.00045 -0.00039 0.57644 D3 -0.13837 0.00107 -0.00002 -0.00218 -0.00220 -0.14057 D4 1.94756 0.00107 -0.00003 -0.00241 -0.00244 1.94513 D5 -2.24689 0.00107 -0.00003 -0.00238 -0.00241 -2.24930 D6 2.99135 -0.00107 -0.00008 -0.00171 -0.00179 2.98955 D7 -1.20590 -0.00107 -0.00009 -0.00194 -0.00203 -1.20793 D8 0.88283 -0.00107 -0.00009 -0.00192 -0.00201 0.88082 D9 3.04787 0.00000 -0.00003 0.00080 0.00077 3.04863 D10 0.94853 0.00000 -0.00003 0.00080 0.00077 0.94930 D11 -1.12830 0.00001 -0.00003 0.00083 0.00080 -1.12750 D12 -3.13345 -0.00000 -0.00000 -0.00002 -0.00002 -3.13347 D13 1.01769 -0.00000 -0.00000 -0.00004 -0.00004 1.01765 D14 -0.99898 -0.00000 -0.00000 -0.00004 -0.00004 -0.99902 D15 -1.04719 0.00000 -0.00000 0.00000 0.00000 -1.04719 D16 3.10395 0.00000 -0.00000 -0.00002 -0.00002 3.10393 D17 1.08728 0.00000 -0.00000 -0.00001 -0.00002 1.08727 D18 1.04140 0.00000 -0.00000 -0.00004 -0.00004 1.04136 D19 -1.09065 0.00000 -0.00000 -0.00006 -0.00006 -1.09071 D20 -3.10731 0.00000 -0.00000 -0.00006 -0.00006 -3.10737 D21 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D22 -1.01123 -0.00000 -0.00000 0.00000 -0.00000 -1.01123 D23 1.01121 0.00000 -0.00000 0.00000 0.00000 1.01121 D24 -1.04497 -0.00000 0.00000 -0.00000 -0.00000 -1.04497 D25 1.08483 -0.00000 -0.00000 -0.00000 -0.00000 1.08482 D26 3.10727 0.00000 -0.00000 0.00000 0.00000 3.10727 D27 1.04601 0.00000 -0.00000 0.00000 0.00000 1.04601 D28 -3.10738 -0.00000 -0.00000 0.00000 0.00000 -3.10738 D29 -1.08494 0.00000 -0.00000 0.00000 0.00000 -1.08494 D30 -3.14135 -0.00000 -0.00000 -0.00002 -0.00002 -3.14138 D31 -1.02449 0.00000 -0.00000 -0.00000 -0.00000 -1.02450 D32 1.02342 0.00000 -0.00000 0.00000 0.00000 1.02343 D33 1.01304 -0.00000 -0.00000 -0.00003 -0.00003 1.01301 D34 3.12990 -0.00000 -0.00000 -0.00001 -0.00001 3.12989 D35 -1.10537 0.00000 -0.00000 -0.00000 -0.00000 -1.10537 D36 -1.01166 -0.00000 -0.00000 -0.00002 -0.00002 -1.01168 D37 1.10520 0.00000 -0.00000 -0.00000 -0.00000 1.10520 D38 -3.13007 0.00000 -0.00000 0.00000 0.00000 -3.13006 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005265 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-6.993935D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.786888 -1.385996 2.692778 2 6 0 -0.030750 -0.762813 1.989474 3 8 0 1.310581 -1.000570 2.073404 4 6 0 2.254002 0.062036 1.851888 5 6 0 6.143717 0.013385 2.250464 6 6 0 4.744475 0.563315 1.955335 7 6 0 3.642864 -0.487386 2.146165 8 6 0 -0.484782 0.280528 0.985673 9 1 0 -1.572809 0.248069 0.922119 10 1 0 -0.179261 1.286148 1.296922 11 1 0 -0.049531 0.094668 -0.002237 12 1 0 2.021056 0.903230 2.518581 13 1 0 2.194687 0.421522 0.815439 14 1 0 3.824623 -1.348072 1.489561 15 1 0 3.657164 -0.868832 3.174796 16 1 0 4.546114 1.425132 2.608236 17 1 0 4.712482 0.946195 0.925351 18 1 0 6.910919 0.782306 2.107558 19 1 0 6.217850 -0.345195 3.284044 20 1 0 6.385871 -0.827668 1.589783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206125 0.000000 3 O 2.220711 1.364824 0.000000 4 C 3.471441 2.432981 1.438139 0.000000 5 C 7.084292 6.228535 4.941524 3.910385 0.000000 6 C 5.910974 4.956063 3.775090 2.542526 1.532123 7 C 4.552909 3.687255 2.389182 1.522301 2.552629 8 C 2.404741 1.517340 2.459207 2.880799 6.753374 9 H 2.534378 2.130510 3.346415 3.942532 7.833540 10 H 3.075383 2.167931 2.837541 2.779785 6.519909 11 H 3.162146 2.168534 2.712515 2.957213 6.590720 12 H 3.627045 2.695471 2.080244 1.098340 4.226114 13 H 3.959964 2.780931 2.094389 1.098624 4.221458 14 H 4.766047 3.931456 2.604234 2.141620 2.794769 15 H 4.499933 3.875170 2.595548 2.141370 2.795647 16 H 6.029138 5.110543 4.079062 2.771980 2.161796 17 H 6.229445 5.152797 4.084220 2.772063 2.162057 18 H 8.018744 7.112532 5.877380 4.719219 1.095564 19 H 7.106280 6.394945 5.096710 4.234265 1.096523 20 H 7.278517 6.429385 5.101211 4.234692 1.096590 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.325913 4.355903 0.000000 9 H 6.408978 5.407626 1.090365 0.000000 10 H 5.019878 4.298288 1.096126 1.777656 0.000000 11 H 5.199444 4.311403 1.095424 1.788391 1.767560 12 H 2.801749 2.168586 3.002797 3.986702 2.545677 13 H 2.796586 2.166602 2.688570 3.772995 2.571970 14 H 2.171744 1.097700 4.634352 5.657025 4.796594 15 H 2.172643 1.097172 4.823796 5.802985 4.784194 16 H 1.099252 2.164970 5.408581 6.455206 4.905918 17 H 1.099313 2.165555 5.240067 6.323945 4.917599 18 H 2.182798 3.506251 7.497119 8.582792 7.154134 19 H 2.182129 2.818783 7.113319 8.162415 6.894415 20 H 2.182348 2.819476 6.985623 8.058758 6.903256 11 12 13 14 15 11 H 0.000000 12 H 3.360897 0.000000 13 H 2.410797 1.778449 0.000000 14 H 4.395001 3.062694 2.498519 0.000000 15 H 4.976089 2.499535 3.061114 1.760037 0.000000 16 H 5.450198 2.579988 3.122589 3.076140 2.524578 17 H 4.925677 3.127939 2.574229 2.523943 3.077016 18 H 7.305610 4.908596 4.903323 3.800743 3.801602 19 H 7.090359 4.444950 4.782019 3.154911 2.615960 20 H 6.693253 4.786469 4.441409 2.615503 3.155916 16 17 18 19 20 16 H 0.000000 17 H 1.757601 0.000000 18 H 2.501240 2.501519 0.000000 19 H 2.526949 3.081761 1.770797 0.000000 20 H 3.081730 2.527507 1.770815 1.769613 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5465281 0.7084497 0.6581545 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9771783998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000194 -0.000455 0.000187 Rot= 1.000000 0.000086 -0.000006 0.000020 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320298336 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000357515 -0.003108112 -0.003138657 2 6 0.000560251 0.004012389 0.002540757 3 8 -0.000278074 -0.000067958 0.004258504 4 6 0.000079603 -0.000835096 -0.003660015 5 6 -0.000000430 0.000000097 -0.000000067 6 6 0.000000150 -0.000000270 -0.000000213 7 6 0.000000549 -0.000000262 -0.000000324 8 6 0.000002047 0.000000445 0.000000380 9 1 -0.000001411 0.000000662 -0.000000100 10 1 -0.000002022 0.000000696 0.000000315 11 1 -0.000002098 -0.000003064 -0.000000390 12 1 0.000000173 -0.000000528 0.000000102 13 1 -0.000001527 0.000000570 -0.000000251 14 1 0.000000291 -0.000000027 0.000000194 15 1 0.000000031 0.000000162 0.000000108 16 1 -0.000000027 0.000000111 -0.000000137 17 1 -0.000000076 -0.000000077 -0.000000188 18 1 -0.000000009 0.000000101 -0.000000175 19 1 0.000000030 0.000000188 0.000000048 20 1 0.000000067 -0.000000028 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258504 RMS 0.001116723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005426582 RMS 0.000724390 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.82D-08 DEPred=-6.99D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 5.52D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00179 0.00229 0.00244 0.00273 0.00378 Eigenvalues --- 0.03474 0.03562 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05856 0.06351 Eigenvalues --- 0.06584 0.07970 0.08296 0.10738 0.11182 Eigenvalues --- 0.12835 0.13902 0.14141 0.14534 0.15037 Eigenvalues --- 0.15498 0.16079 0.16596 0.17762 0.20076 Eigenvalues --- 0.20922 0.22484 0.24279 0.28795 0.29462 Eigenvalues --- 0.29511 0.31488 0.33039 0.33865 0.34327 Eigenvalues --- 0.34548 0.34702 0.34794 0.34826 0.34848 Eigenvalues --- 0.34923 0.35002 0.35075 0.35202 0.35569 Eigenvalues --- 0.37069 0.49269 0.899981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.86903955D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83870 0.16130 Iteration 1 RMS(Cart)= 0.00041469 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27925 -0.00000 0.00000 -0.00000 0.00000 2.27925 R2 2.57914 -0.00000 -0.00002 0.00001 -0.00001 2.57914 R3 2.86736 0.00000 0.00000 0.00000 0.00000 2.86736 R4 2.71769 -0.00000 -0.00001 0.00001 -0.00000 2.71769 R5 2.87673 0.00000 -0.00000 0.00000 0.00000 2.87673 R6 2.07556 -0.00000 -0.00000 0.00001 0.00000 2.07557 R7 2.07610 0.00000 -0.00000 -0.00000 -0.00000 2.07610 R8 2.89529 -0.00000 -0.00000 0.00000 -0.00000 2.89529 R9 2.07032 0.00000 0.00000 -0.00000 0.00000 2.07032 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07225 0.00000 -0.00000 0.00000 0.00000 2.07225 R12 2.89932 -0.00000 0.00000 -0.00000 -0.00000 2.89932 R13 2.07728 0.00000 0.00000 -0.00000 -0.00000 2.07728 R14 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R15 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 R16 2.07336 0.00000 0.00000 -0.00000 -0.00000 2.07335 R17 2.06049 0.00000 -0.00000 0.00001 0.00000 2.06050 R18 2.07138 0.00000 -0.00000 0.00000 -0.00000 2.07137 R19 2.07005 0.00000 0.00001 -0.00000 0.00001 2.07006 A1 2.08318 0.00002 0.00003 -0.00002 0.00001 2.08319 A2 2.15729 -0.00004 -0.00006 0.00003 -0.00003 2.15726 A3 2.04266 -0.00000 0.00004 -0.00001 0.00002 2.04268 A4 2.10194 -0.00001 0.00005 -0.00009 -0.00004 2.10191 A5 1.87764 0.00000 -0.00000 0.00001 0.00001 1.87765 A6 1.91056 -0.00000 -0.00000 -0.00003 -0.00003 1.91053 A7 1.93015 -0.00000 0.00000 0.00001 0.00001 1.93016 A8 1.93112 0.00000 0.00000 0.00000 0.00001 1.93112 A9 1.92807 0.00000 -0.00000 0.00001 0.00000 1.92808 A10 1.88661 -0.00000 0.00001 -0.00000 0.00000 1.88661 A11 1.94175 -0.00000 0.00000 -0.00000 -0.00000 1.94175 A12 1.93980 0.00000 -0.00000 0.00000 0.00000 1.93981 A13 1.94004 0.00000 -0.00000 0.00000 0.00000 1.94004 A14 1.88087 0.00000 0.00000 -0.00000 -0.00000 1.88087 A15 1.88081 -0.00000 0.00000 -0.00000 -0.00000 1.88081 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87776 A17 1.96706 -0.00000 -0.00000 0.00000 0.00000 1.96706 A18 1.90900 0.00000 -0.00000 0.00000 0.00000 1.90900 A19 1.90929 0.00000 0.00000 0.00000 0.00000 1.90930 A20 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A21 1.91151 -0.00000 0.00000 -0.00000 -0.00000 1.91151 A22 1.85270 -0.00000 -0.00000 0.00000 0.00000 1.85270 A23 1.96477 -0.00000 -0.00000 -0.00000 -0.00000 1.96477 A24 1.89486 0.00000 -0.00000 0.00000 0.00000 1.89487 A25 1.89505 0.00000 0.00000 -0.00000 -0.00000 1.89505 A26 1.92162 -0.00000 -0.00000 0.00000 -0.00000 1.92162 A27 1.92340 0.00000 0.00000 -0.00000 -0.00000 1.92340 A28 1.86089 -0.00000 -0.00000 0.00000 0.00000 1.86089 A29 1.89302 0.00000 -0.00001 -0.00001 -0.00002 1.89300 A30 1.93862 0.00000 0.00004 0.00003 0.00007 1.93869 A31 1.94020 -0.00000 -0.00004 -0.00001 -0.00005 1.94015 A32 1.89863 -0.00000 0.00002 -0.00001 0.00000 1.89863 A33 1.91651 -0.00000 -0.00001 -0.00003 -0.00003 1.91647 A34 1.87653 0.00000 -0.00000 0.00003 0.00003 1.87656 D1 -2.57611 -0.00543 -0.00000 0.00000 -0.00000 -2.57611 D2 0.57644 -0.00337 0.00006 0.00002 0.00009 0.57653 D3 -0.14057 0.00108 0.00035 0.00013 0.00048 -0.14009 D4 1.94513 0.00107 0.00039 0.00012 0.00052 1.94564 D5 -2.24930 0.00108 0.00039 0.00018 0.00057 -2.24873 D6 2.98955 -0.00107 0.00029 0.00010 0.00039 2.98994 D7 -1.20793 -0.00108 0.00033 0.00009 0.00042 -1.20751 D8 0.88082 -0.00107 0.00032 0.00015 0.00047 0.88130 D9 3.04863 0.00000 -0.00012 0.00071 0.00058 3.04922 D10 0.94930 0.00000 -0.00012 0.00071 0.00059 0.94989 D11 -1.12750 0.00000 -0.00013 0.00073 0.00060 -1.12690 D12 -3.13347 -0.00000 0.00000 0.00004 0.00005 -3.13343 D13 1.01765 -0.00000 0.00001 0.00004 0.00005 1.01769 D14 -0.99902 -0.00000 0.00001 0.00004 0.00004 -0.99898 D15 -1.04719 -0.00000 -0.00000 0.00002 0.00002 -1.04717 D16 3.10393 0.00000 0.00000 0.00002 0.00002 3.10395 D17 1.08727 -0.00000 0.00000 0.00001 0.00002 1.08728 D18 1.04136 0.00000 0.00001 0.00002 0.00003 1.04138 D19 -1.09071 0.00000 0.00001 0.00002 0.00003 -1.09068 D20 -3.10737 0.00000 0.00001 0.00002 0.00003 -3.10735 D21 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D22 -1.01123 -0.00000 0.00000 -0.00000 -0.00000 -1.01124 D23 1.01121 0.00000 -0.00000 -0.00000 -0.00000 1.01121 D24 -1.04497 0.00000 0.00000 -0.00000 -0.00000 -1.04497 D25 1.08482 -0.00000 0.00000 -0.00000 -0.00000 1.08482 D26 3.10727 0.00000 -0.00000 -0.00000 -0.00000 3.10727 D27 1.04601 0.00000 -0.00000 0.00000 -0.00000 1.04601 D28 -3.10738 -0.00000 -0.00000 -0.00000 -0.00000 -3.10738 D29 -1.08494 0.00000 -0.00000 -0.00000 -0.00000 -1.08494 D30 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D31 -1.02450 0.00000 0.00000 0.00000 0.00000 -1.02449 D32 1.02343 -0.00000 -0.00000 0.00000 0.00000 1.02343 D33 1.01301 -0.00000 0.00000 -0.00000 0.00000 1.01301 D34 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D35 -1.10537 -0.00000 0.00000 0.00000 0.00000 -1.10537 D36 -1.01168 -0.00000 0.00000 -0.00000 0.00000 -1.01168 D37 1.10520 0.00000 0.00000 0.00000 0.00000 1.10520 D38 -3.13006 0.00000 -0.00000 0.00000 0.00000 -3.13006 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001564 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-7.689548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2061 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3648 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4381 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5223 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0983 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0993 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.3575 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.6036 -DE/DX = 0.0 ! ! A3 A(3,2,8) 117.0357 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.4325 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.5808 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.4669 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5892 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6449 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4705 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0948 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2539 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1426 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.156 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7657 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7624 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5875 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.704 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3777 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3945 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4793 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5214 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1516 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5732 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5676 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5785 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1007 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2026 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6211 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.4621 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.0746 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1654 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.7834 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8079 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5174 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -147.6 -DE/DX = -0.0054 ! ! D2 D(8,2,3,4) 33.0278 -DE/DX = -0.0034 ! ! D3 D(1,2,8,9) -8.0543 -DE/DX = 0.0011 ! ! D4 D(1,2,8,10) 111.4476 -DE/DX = 0.0011 ! ! D5 D(1,2,8,11) -128.8755 -DE/DX = 0.0011 ! ! D6 D(3,2,8,9) 171.2887 -DE/DX = -0.0011 ! ! D7 D(3,2,8,10) -69.2094 -DE/DX = -0.0011 ! ! D8 D(3,2,8,11) 50.4675 -DE/DX = -0.0011 ! ! D9 D(2,3,4,7) 174.6739 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 54.3909 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -64.6009 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5347 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3069 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2395 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9993 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.8422 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.2959 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.6654 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.493 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0394 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9679 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9395 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9379 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8725 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1559 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0333 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9319 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0397 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1623 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.9875 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6993 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.638 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0414 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3296 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.333 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9649 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3233 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470964 RMS(Int)= 0.00407994 Iteration 2 RMS(Cart)= 0.00015138 RMS(Int)= 0.00407794 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00407794 Iteration 1 RMS(Cart)= 0.00563900 RMS(Int)= 0.00156321 Iteration 2 RMS(Cart)= 0.00216168 RMS(Int)= 0.00173814 Iteration 3 RMS(Cart)= 0.00082855 RMS(Int)= 0.00188382 Iteration 4 RMS(Cart)= 0.00031757 RMS(Int)= 0.00194834 Iteration 5 RMS(Cart)= 0.00012172 RMS(Int)= 0.00197418 Iteration 6 RMS(Cart)= 0.00004665 RMS(Int)= 0.00198424 Iteration 7 RMS(Cart)= 0.00001788 RMS(Int)= 0.00198812 Iteration 8 RMS(Cart)= 0.00000685 RMS(Int)= 0.00198961 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00199018 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00199040 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00199049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.779513 -1.343626 2.731427 2 6 0 -0.030192 -0.756526 1.990648 3 8 0 1.311143 -0.996652 2.067447 4 6 0 2.254836 0.068789 1.861205 5 6 0 6.145611 0.010349 2.247959 6 6 0 4.746006 0.566291 1.966101 7 6 0 3.644060 -0.486627 2.142251 8 6 0 -0.490423 0.265951 0.968343 9 1 0 -1.579742 0.244742 0.925094 10 1 0 -0.167857 1.275612 1.247818 11 1 0 -0.075340 0.049471 -0.022055 12 1 0 2.024460 0.898802 2.542662 13 1 0 2.192905 0.445764 0.831134 14 1 0 3.823267 -1.336245 1.470684 15 1 0 3.660924 -0.885415 3.164255 16 1 0 4.550188 1.417114 2.634033 17 1 0 4.711444 0.966552 0.942817 18 1 0 6.913047 0.780980 2.115905 19 1 0 6.222342 -0.365708 3.275129 20 1 0 6.385217 -0.819618 1.572477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206201 0.000000 3 O 2.220833 1.364822 0.000000 4 C 3.458247 2.432952 1.438144 0.000000 5 C 7.072787 6.228551 4.941530 3.910386 0.000000 6 C 5.896173 4.956058 3.775095 2.542525 1.532126 7 C 4.544180 3.687270 2.389189 1.522306 2.552629 8 C 2.404740 1.517360 2.459235 2.893532 6.763113 9 H 2.534978 2.130504 3.347125 3.951108 7.841300 10 H 3.071746 2.168025 2.832387 2.775267 6.516214 11 H 3.165160 2.168558 2.717118 2.996125 6.622290 12 H 3.595327 2.695631 2.080239 1.098352 4.226119 13 H 3.955793 2.780672 2.094407 1.098633 4.221476 14 H 4.772328 3.931359 2.604269 2.141636 2.794772 15 H 4.484950 3.875346 2.595541 2.141384 2.795650 16 H 6.003073 5.110630 4.079056 2.771982 2.161808 17 H 6.219859 5.152675 4.084239 2.772063 2.162071 18 H 8.004267 7.112537 5.877385 4.719217 1.095568 19 H 7.090691 6.395062 5.096711 4.234273 1.096533 20 H 7.276750 6.429332 5.101231 4.234698 1.096600 6 7 8 9 10 6 C 0.000000 7 C 1.534259 0.000000 8 C 5.339093 4.363300 0.000000 9 H 6.418892 5.413361 1.090383 0.000000 10 H 5.016484 4.293741 1.096162 1.777713 0.000000 11 H 5.240729 4.336538 1.095466 1.788420 1.767643 12 H 2.801748 2.168605 3.033747 4.004322 2.573881 13 H 2.796605 2.166618 2.692844 3.779167 2.536823 14 H 2.171757 1.097710 4.628964 5.655943 4.774991 15 H 2.172654 1.097182 4.835428 5.809963 4.796075 16 H 1.099262 2.164982 5.432077 6.470778 4.919509 17 H 1.099323 2.165566 5.248897 6.332483 4.898584 18 H 2.182796 3.506251 7.509562 8.592615 7.151044 19 H 2.182143 2.818789 7.126112 8.171158 6.902069 20 H 2.182360 2.819479 6.986978 8.061794 6.887537 11 12 13 14 15 11 H 0.000000 12 H 3.421739 0.000000 13 H 2.455589 1.778467 0.000000 14 H 4.398593 3.062724 2.498532 0.000000 15 H 4.998625 2.499564 3.061140 1.760054 0.000000 16 H 5.506429 2.579980 3.122619 3.076163 2.524592 17 H 4.968432 3.127935 2.574244 2.523960 3.077037 18 H 7.344626 4.908592 4.903340 3.800748 3.801607 19 H 7.120716 4.444964 4.782046 3.154921 2.615961 20 H 6.710934 4.786483 4.441425 2.615502 3.155924 16 17 18 19 20 16 H 0.000000 17 H 1.757617 0.000000 18 H 2.501244 2.501524 0.000000 19 H 2.526965 3.081786 1.770810 0.000000 20 H 3.081752 2.527526 1.770828 1.769629 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5281336 0.7082290 0.6588845 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9447116664 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001710 -0.018040 0.002469 Rot= 0.999987 0.004899 -0.000152 0.001082 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319687109 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000770777 -0.004197784 -0.004192247 2 6 0.000723773 0.006947489 0.005148881 3 8 0.000180274 -0.001011492 0.003887758 4 6 -0.000048041 -0.000873134 -0.004174724 5 6 -0.000001056 -0.000002742 0.000004411 6 6 -0.000006159 0.000014448 -0.000002209 7 6 0.000000074 0.000006173 0.000011442 8 6 -0.000034421 -0.000847922 -0.000712966 9 1 -0.000022015 0.000040012 -0.000081186 10 1 0.000016231 -0.000163967 0.000179161 11 1 0.000082589 0.000086623 -0.000040214 12 1 -0.000132168 -0.000046122 0.000064944 13 1 0.000032722 0.000038998 -0.000071408 14 1 -0.000006564 0.000005977 -0.000007531 15 1 -0.000018651 0.000011253 -0.000010772 16 1 0.000002633 -0.000009295 -0.000005268 17 1 0.000002198 -0.000002416 0.000005796 18 1 0.000000348 -0.000001632 0.000000184 19 1 -0.000001141 0.000003023 -0.000006638 20 1 0.000000151 0.000002512 0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947489 RMS 0.001564190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006556136 RMS 0.000899241 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00179 0.00229 0.00244 0.00273 0.00378 Eigenvalues --- 0.03476 0.03562 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05856 0.06351 Eigenvalues --- 0.06584 0.07970 0.08296 0.10738 0.11182 Eigenvalues --- 0.12835 0.13903 0.14139 0.14534 0.15037 Eigenvalues --- 0.15498 0.16079 0.16596 0.17762 0.20079 Eigenvalues --- 0.20921 0.22495 0.24281 0.28795 0.29462 Eigenvalues --- 0.29511 0.31489 0.33039 0.33872 0.34327 Eigenvalues --- 0.34549 0.34702 0.34794 0.34826 0.34849 Eigenvalues --- 0.34924 0.35002 0.35077 0.35202 0.35569 Eigenvalues --- 0.37070 0.49268 0.899981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.13516618D-05 EMin= 1.79192596D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00745809 RMS(Int)= 0.00006947 Iteration 2 RMS(Cart)= 0.00012029 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001502 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27939 -0.00005 0.00000 -0.00048 -0.00048 2.27891 R2 2.57914 0.00032 0.00000 0.00151 0.00151 2.58065 R3 2.86739 -0.00017 0.00000 -0.00017 -0.00017 2.86722 R4 2.71770 -0.00015 0.00000 0.00021 0.00021 2.71790 R5 2.87674 -0.00004 0.00000 -0.00013 -0.00013 2.87662 R6 2.07558 0.00003 0.00000 0.00004 0.00004 2.07563 R7 2.07612 0.00008 0.00000 0.00026 0.00026 2.07637 R8 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89529 R9 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07032 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07227 -0.00000 0.00000 -0.00001 -0.00001 2.07226 R12 2.89933 0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07730 -0.00001 0.00000 -0.00003 -0.00003 2.07727 R14 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R15 2.07437 -0.00000 0.00000 0.00003 0.00003 2.07440 R16 2.07337 -0.00001 0.00000 -0.00005 -0.00005 2.07332 R17 2.06053 0.00002 0.00000 0.00011 0.00011 2.06064 R18 2.07145 -0.00010 0.00000 0.00010 0.00010 2.07155 R19 2.07013 0.00005 0.00000 -0.00027 -0.00027 2.06986 A1 2.08328 0.00065 0.00000 0.00250 0.00241 2.08569 A2 2.15716 0.00000 0.00000 0.00064 0.00056 2.15772 A3 2.04267 -0.00062 0.00000 -0.00286 -0.00294 2.03973 A4 2.10190 -0.00075 0.00000 -0.00493 -0.00493 2.09696 A5 1.87764 0.00007 0.00000 0.00038 0.00038 1.87802 A6 1.91053 -0.00015 0.00000 -0.00082 -0.00082 1.90971 A7 1.93016 0.00004 0.00000 0.00023 0.00023 1.93038 A8 1.93112 0.00006 0.00000 0.00016 0.00016 1.93128 A9 1.92808 -0.00004 0.00000 -0.00010 -0.00010 1.92798 A10 1.88661 0.00001 0.00000 0.00015 0.00015 1.88676 A11 1.94174 0.00000 0.00000 0.00002 0.00002 1.94175 A12 1.93981 -0.00000 0.00000 -0.00001 -0.00001 1.93980 A13 1.94004 0.00000 0.00000 0.00001 0.00001 1.94005 A14 1.88087 -0.00000 0.00000 -0.00001 -0.00001 1.88086 A15 1.88081 -0.00000 0.00000 -0.00001 -0.00001 1.88080 A16 1.87776 -0.00000 0.00000 -0.00000 -0.00000 1.87775 A17 1.96705 -0.00000 0.00000 -0.00000 -0.00000 1.96705 A18 1.90900 -0.00000 0.00000 -0.00002 -0.00002 1.90899 A19 1.90930 0.00000 0.00000 0.00001 0.00001 1.90931 A20 1.91078 0.00000 0.00000 -0.00003 -0.00003 1.91074 A21 1.91151 0.00000 0.00000 0.00002 0.00002 1.91153 A22 1.85270 0.00000 0.00000 0.00002 0.00002 1.85271 A23 1.96476 0.00001 0.00000 0.00006 0.00006 1.96482 A24 1.89487 -0.00000 0.00000 -0.00008 -0.00008 1.89478 A25 1.89505 -0.00002 0.00000 -0.00012 -0.00012 1.89494 A26 1.92162 0.00000 0.00000 -0.00005 -0.00005 1.92157 A27 1.92340 0.00001 0.00000 0.00010 0.00010 1.92350 A28 1.86089 0.00001 0.00000 0.00009 0.00009 1.86098 A29 1.89297 0.00018 0.00000 0.00150 0.00150 1.89447 A30 1.93869 -0.00038 0.00000 -0.00186 -0.00186 1.93682 A31 1.94017 0.00011 0.00000 -0.00013 -0.00013 1.94003 A32 1.89865 0.00005 0.00000 -0.00130 -0.00130 1.89735 A33 1.91648 -0.00003 0.00000 0.00135 0.00135 1.91782 A34 1.87656 0.00007 0.00000 0.00043 0.00043 1.87700 D1 -2.51327 -0.00656 0.00000 0.00000 -0.00000 -2.51328 D2 0.61559 -0.00321 0.00000 0.02301 0.02303 0.63861 D3 -0.15253 0.00176 0.00000 -0.00858 -0.00859 -0.16112 D4 1.93320 0.00171 0.00000 -0.01036 -0.01037 1.92284 D5 -2.26117 0.00161 0.00000 -0.01114 -0.01115 -2.27231 D6 3.00238 -0.00175 0.00000 -0.03268 -0.03267 2.96971 D7 -1.19507 -0.00180 0.00000 -0.03445 -0.03445 -1.22952 D8 0.89375 -0.00190 0.00000 -0.03523 -0.03523 0.85852 D9 3.04922 -0.00003 0.00000 -0.01109 -0.01109 3.03813 D10 0.94989 -0.00006 0.00000 -0.01103 -0.01103 0.93886 D11 -1.12690 -0.00000 0.00000 -0.01084 -0.01084 -1.13774 D12 -3.13343 0.00006 0.00000 -0.00032 -0.00032 -3.13375 D13 1.01769 0.00006 0.00000 -0.00023 -0.00023 1.01746 D14 -0.99898 0.00006 0.00000 -0.00023 -0.00023 -0.99921 D15 -1.04717 -0.00004 0.00000 -0.00099 -0.00099 -1.04816 D16 3.10395 -0.00005 0.00000 -0.00091 -0.00091 3.10304 D17 1.08728 -0.00004 0.00000 -0.00091 -0.00091 1.08637 D18 1.04139 -0.00001 0.00000 -0.00077 -0.00077 1.04061 D19 -1.09068 -0.00001 0.00000 -0.00069 -0.00069 -1.09137 D20 -3.10735 -0.00001 0.00000 -0.00069 -0.00069 -3.10804 D21 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D22 -1.01124 -0.00000 0.00000 -0.00006 -0.00006 -1.01129 D23 1.01121 -0.00000 0.00000 -0.00004 -0.00004 1.01117 D24 -1.04498 0.00000 0.00000 -0.00001 -0.00001 -1.04498 D25 1.08482 -0.00000 0.00000 -0.00006 -0.00006 1.08476 D26 3.10727 -0.00000 0.00000 -0.00004 -0.00004 3.10723 D27 1.04601 0.00000 0.00000 -0.00001 -0.00001 1.04600 D28 -3.10738 -0.00000 0.00000 -0.00006 -0.00006 -3.10744 D29 -1.08494 -0.00000 0.00000 -0.00004 -0.00004 -1.08498 D30 -3.14138 -0.00000 0.00000 -0.00010 -0.00010 -3.14148 D31 -1.02450 -0.00001 0.00000 -0.00021 -0.00021 -1.02470 D32 1.02343 0.00001 0.00000 -0.00006 -0.00006 1.02337 D33 1.01302 -0.00000 0.00000 -0.00006 -0.00006 1.01296 D34 3.12989 -0.00000 0.00000 -0.00016 -0.00016 3.12973 D35 -1.10537 0.00001 0.00000 -0.00002 -0.00002 -1.10539 D36 -1.01168 -0.00000 0.00000 -0.00007 -0.00007 -1.01175 D37 1.10520 -0.00001 0.00000 -0.00018 -0.00018 1.10502 D38 -3.13006 0.00001 0.00000 -0.00004 -0.00004 -3.13009 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.033746 0.001800 NO RMS Displacement 0.007465 0.001200 NO Predicted change in Energy=-3.577405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.780226 -1.335616 2.739002 2 6 0 -0.030247 -0.747940 1.999760 3 8 0 1.310782 -0.997642 2.064704 4 6 0 2.254691 0.068198 1.860764 5 6 0 6.145475 0.009707 2.247039 6 6 0 4.745779 0.565935 1.966209 7 6 0 3.643996 -0.487436 2.140614 8 6 0 -0.489928 0.265132 0.968023 9 1 0 -1.578295 0.231417 0.909809 10 1 0 -0.184142 1.279215 1.250540 11 1 0 -0.057483 0.051809 -0.015450 12 1 0 2.023695 0.896325 2.544338 13 1 0 2.192880 0.447734 0.831481 14 1 0 3.823221 -1.335768 1.467402 15 1 0 3.660926 -0.888077 3.161862 16 1 0 4.549877 1.415535 2.635641 17 1 0 4.711102 0.967972 0.943639 18 1 0 6.912810 0.780656 2.116265 19 1 0 6.222303 -0.368085 3.273553 20 1 0 6.385166 -0.819072 1.570138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205949 0.000000 3 O 2.222885 1.365623 0.000000 4 C 3.457270 2.430297 1.438253 0.000000 5 C 7.072288 6.226935 4.941888 3.910349 0.000000 6 C 5.894899 4.953566 3.775404 2.542514 1.532124 7 C 4.544361 3.686158 2.389552 1.522239 2.552622 8 C 2.404794 1.517267 2.457613 2.892871 6.762374 9 H 2.537411 2.131569 3.345315 3.952561 7.841808 10 H 3.067276 2.166650 2.842840 2.790491 6.532129 11 H 3.167699 2.168274 2.701951 2.977683 6.602826 12 H 3.589071 2.686792 2.079760 1.098374 4.226529 13 H 3.957062 2.781511 2.094767 1.098768 4.221218 14 H 4.775844 3.934229 2.604506 2.141528 2.794817 15 H 4.483629 3.872322 2.595946 2.141218 2.795694 16 H 5.999126 5.105144 4.079354 2.771936 2.161781 17 H 6.219689 5.151712 4.084434 2.772123 2.162071 18 H 8.003076 7.110290 5.877731 4.719211 1.095568 19 H 7.089237 6.392278 5.097127 4.234178 1.096522 20 H 7.278455 6.430176 5.101555 4.234683 1.096595 6 7 8 9 10 6 C 0.000000 7 C 1.534254 0.000000 8 C 5.338491 4.362414 0.000000 9 H 6.420420 5.413312 1.090444 0.000000 10 H 5.032402 4.309051 1.096215 1.776975 0.000000 11 H 5.221362 4.317446 1.095325 1.789199 1.767852 12 H 2.802344 2.168678 3.033393 4.010999 2.587481 13 H 2.796225 2.166589 2.692480 3.778186 2.552882 14 H 2.171727 1.097726 4.627690 5.651845 4.790002 15 H 2.172704 1.097154 4.834502 5.811578 4.809870 16 H 1.099244 2.164942 5.431759 6.475733 4.934371 17 H 1.099312 2.165567 5.248361 6.332469 4.914720 18 H 2.182807 3.506252 7.508979 8.593955 7.166922 19 H 2.182124 2.818771 7.125341 8.172883 6.917277 20 H 2.182363 2.819475 6.986055 8.059545 6.903677 11 12 13 14 15 11 H 0.000000 12 H 3.405440 0.000000 13 H 2.436838 1.778690 0.000000 14 H 4.379963 3.062731 2.498656 0.000000 15 H 4.980488 2.499190 3.061082 1.760103 0.000000 16 H 5.487786 2.580602 3.122029 3.076114 2.524632 17 H 4.949607 3.128822 2.573843 2.523862 3.077061 18 H 7.325327 4.909183 4.902984 3.800768 3.801670 19 H 7.101378 4.445087 4.781791 3.155027 2.616013 20 H 6.691805 4.786866 4.441359 2.615549 3.155921 16 17 18 19 20 16 H 0.000000 17 H 1.757605 0.000000 18 H 2.501255 2.501531 0.000000 19 H 2.526903 3.081765 1.770797 0.000000 20 H 3.081729 2.527552 1.770817 1.769615 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5262570 0.7083295 0.6591448 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9586640369 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001512 -0.001399 0.002767 Rot= 1.000000 0.000901 -0.000223 0.000370 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.319722805 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000444050 -0.003482684 -0.003227763 2 6 0.000637394 0.004559005 0.002546701 3 8 -0.000276089 -0.000312136 0.004651997 4 6 0.000036448 -0.000789062 -0.003957596 5 6 0.000000833 0.000000374 -0.000000550 6 6 0.000000822 0.000001077 0.000000306 7 6 -0.000000093 0.000001812 -0.000000593 8 6 0.000032222 0.000013199 -0.000003601 9 1 0.000004953 -0.000004753 -0.000000164 10 1 0.000001723 0.000001297 -0.000002110 11 1 0.000009184 0.000008301 0.000001577 12 1 0.000004881 0.000002613 -0.000001426 13 1 -0.000006745 0.000001170 -0.000007085 14 1 -0.000001146 0.000000011 0.000000272 15 1 -0.000000817 0.000000466 0.000000143 16 1 -0.000000111 0.000000138 -0.000000338 17 1 0.000000363 -0.000000391 0.000000275 18 1 0.000000041 -0.000000208 -0.000000023 19 1 -0.000000076 0.000000188 0.000000056 20 1 0.000000264 -0.000000417 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651997 RMS 0.001214661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005859227 RMS 0.000782119 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-05 DEPred=-3.58D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 1.1852D+00 2.0676D-01 Trust test= 9.98D-01 RLast= 6.89D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00229 0.00244 0.00273 0.00378 Eigenvalues --- 0.03525 0.03574 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05862 0.06344 Eigenvalues --- 0.06585 0.07969 0.08296 0.10740 0.11184 Eigenvalues --- 0.12836 0.13906 0.14141 0.14535 0.15038 Eigenvalues --- 0.15503 0.16082 0.16596 0.17762 0.20076 Eigenvalues --- 0.20922 0.22490 0.24276 0.28773 0.29421 Eigenvalues --- 0.29505 0.31489 0.33024 0.33847 0.34322 Eigenvalues --- 0.34549 0.34700 0.34794 0.34825 0.34848 Eigenvalues --- 0.34912 0.35002 0.35073 0.35196 0.35569 Eigenvalues --- 0.37069 0.49200 0.899981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.59603206D-07 EMin= 1.77082266D-03 Quartic linear search produced a step of 0.00107. Iteration 1 RMS(Cart)= 0.00108022 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27891 -0.00001 -0.00000 -0.00003 -0.00003 2.27889 R2 2.58065 -0.00000 0.00000 0.00010 0.00010 2.58075 R3 2.86722 0.00000 -0.00000 -0.00002 -0.00002 2.86720 R4 2.71790 0.00001 0.00000 0.00002 0.00002 2.71792 R5 2.87662 -0.00000 -0.00000 -0.00000 -0.00000 2.87661 R6 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R7 2.07637 0.00001 0.00000 0.00001 0.00001 2.07639 R8 2.89529 0.00000 -0.00000 0.00000 0.00000 2.89530 R9 2.07032 -0.00000 -0.00000 -0.00000 -0.00000 2.07032 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07226 0.00000 -0.00000 0.00000 0.00000 2.07227 R12 2.89932 0.00000 -0.00000 0.00001 0.00001 2.89932 R13 2.07727 0.00000 -0.00000 0.00000 0.00000 2.07727 R14 2.07740 -0.00000 -0.00000 -0.00000 -0.00000 2.07740 R15 2.07440 -0.00000 0.00000 -0.00000 -0.00000 2.07440 R16 2.07332 -0.00000 -0.00000 0.00000 0.00000 2.07332 R17 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R18 2.07155 0.00000 0.00000 0.00003 0.00003 2.07157 R19 2.06986 0.00000 -0.00000 -0.00004 -0.00004 2.06982 A1 2.08569 -0.00002 0.00000 -0.00013 -0.00013 2.08556 A2 2.15772 0.00006 0.00000 0.00034 0.00034 2.15805 A3 2.03973 -0.00006 -0.00000 -0.00020 -0.00020 2.03953 A4 2.09696 -0.00005 -0.00001 -0.00011 -0.00012 2.09685 A5 1.87802 0.00000 0.00000 0.00001 0.00001 1.87803 A6 1.90971 0.00000 -0.00000 0.00005 0.00005 1.90976 A7 1.93038 -0.00001 0.00000 -0.00002 -0.00001 1.93037 A8 1.93128 -0.00000 0.00000 -0.00003 -0.00003 1.93126 A9 1.92798 0.00000 -0.00000 0.00001 0.00001 1.92799 A10 1.88676 -0.00000 0.00000 -0.00003 -0.00003 1.88673 A11 1.94175 0.00000 0.00000 0.00000 0.00000 1.94176 A12 1.93980 -0.00000 -0.00000 -0.00000 -0.00000 1.93979 A13 1.94005 0.00000 0.00000 0.00000 0.00000 1.94005 A14 1.88086 -0.00000 -0.00000 -0.00000 -0.00000 1.88086 A15 1.88080 -0.00000 -0.00000 0.00000 0.00000 1.88080 A16 1.87775 -0.00000 -0.00000 0.00000 0.00000 1.87775 A17 1.96705 0.00000 -0.00000 0.00000 0.00000 1.96705 A18 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A19 1.90931 -0.00000 0.00000 -0.00000 -0.00000 1.90931 A20 1.91074 -0.00000 -0.00000 0.00000 0.00000 1.91075 A21 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A22 1.85271 0.00000 0.00000 -0.00000 -0.00000 1.85271 A23 1.96482 0.00000 0.00000 0.00001 0.00002 1.96484 A24 1.89478 -0.00000 -0.00000 -0.00001 -0.00001 1.89477 A25 1.89494 -0.00000 -0.00000 -0.00001 -0.00001 1.89493 A26 1.92157 0.00000 -0.00000 0.00001 0.00001 1.92158 A27 1.92350 -0.00000 0.00000 -0.00000 -0.00000 1.92350 A28 1.86098 0.00000 0.00000 -0.00000 -0.00000 1.86098 A29 1.89447 -0.00000 0.00000 0.00004 0.00004 1.89450 A30 1.93682 0.00000 -0.00000 -0.00031 -0.00032 1.93651 A31 1.94003 0.00000 -0.00000 0.00028 0.00028 1.94031 A32 1.89735 0.00000 -0.00000 -0.00008 -0.00009 1.89726 A33 1.91782 0.00000 0.00000 0.00011 0.00011 1.91793 A34 1.87700 -0.00001 0.00000 -0.00003 -0.00003 1.87696 D1 -2.51328 -0.00586 -0.00000 0.00000 0.00000 -2.51327 D2 0.63861 -0.00365 0.00002 -0.00056 -0.00054 0.63808 D3 -0.16112 0.00115 -0.00001 -0.00304 -0.00305 -0.16417 D4 1.92284 0.00115 -0.00001 -0.00331 -0.00332 1.91951 D5 -2.27231 0.00114 -0.00001 -0.00338 -0.00339 -2.27570 D6 2.96971 -0.00116 -0.00003 -0.00246 -0.00249 2.96722 D7 -1.22952 -0.00115 -0.00004 -0.00273 -0.00276 -1.23228 D8 0.85852 -0.00116 -0.00004 -0.00279 -0.00283 0.85569 D9 3.03813 0.00000 -0.00001 -0.00003 -0.00005 3.03809 D10 0.93886 0.00000 -0.00001 -0.00004 -0.00005 0.93881 D11 -1.13774 0.00000 -0.00001 -0.00003 -0.00004 -1.13778 D12 -3.13375 -0.00000 -0.00000 -0.00002 -0.00002 -3.13376 D13 1.01746 -0.00000 -0.00000 -0.00003 -0.00003 1.01743 D14 -0.99921 -0.00000 -0.00000 -0.00002 -0.00002 -0.99923 D15 -1.04816 0.00000 -0.00000 0.00004 0.00004 -1.04812 D16 3.10304 0.00000 -0.00000 0.00003 0.00003 3.10307 D17 1.08637 0.00000 -0.00000 0.00004 0.00004 1.08641 D18 1.04061 0.00000 -0.00000 -0.00001 -0.00001 1.04061 D19 -1.09137 0.00000 -0.00000 -0.00002 -0.00002 -1.09139 D20 -3.10804 0.00000 -0.00000 -0.00001 -0.00001 -3.10804 D21 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D22 -1.01129 0.00000 -0.00000 0.00000 0.00000 -1.01129 D23 1.01117 0.00000 -0.00000 -0.00000 -0.00000 1.01117 D24 -1.04498 0.00000 -0.00000 -0.00000 -0.00000 -1.04499 D25 1.08476 0.00000 -0.00000 0.00000 0.00000 1.08476 D26 3.10723 -0.00000 -0.00000 -0.00000 -0.00000 3.10722 D27 1.04600 -0.00000 -0.00000 -0.00000 -0.00000 1.04599 D28 -3.10744 0.00000 -0.00000 -0.00000 -0.00000 -3.10744 D29 -1.08498 -0.00000 -0.00000 -0.00000 -0.00000 -1.08498 D30 -3.14148 0.00000 -0.00000 -0.00003 -0.00003 -3.14151 D31 -1.02470 -0.00000 -0.00000 -0.00002 -0.00002 -1.02473 D32 1.02337 0.00000 -0.00000 -0.00002 -0.00002 1.02334 D33 1.01296 -0.00000 -0.00000 -0.00003 -0.00003 1.01292 D34 3.12973 -0.00000 -0.00000 -0.00003 -0.00003 3.12970 D35 -1.10539 0.00000 -0.00000 -0.00003 -0.00003 -1.10541 D36 -1.01175 -0.00000 -0.00000 -0.00003 -0.00003 -1.01178 D37 1.10502 -0.00000 -0.00000 -0.00003 -0.00003 1.10500 D38 -3.13009 0.00000 -0.00000 -0.00003 -0.00003 -3.13012 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005006 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-6.479939D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.780263 -1.335515 2.739318 2 6 0 -0.030365 -0.748044 1.999854 3 8 0 1.310692 -0.997854 2.064872 4 6 0 2.254573 0.067961 1.860605 5 6 0 6.145366 0.009728 2.246957 6 6 0 4.745659 0.565817 1.965898 7 6 0 3.643898 -0.487527 2.140641 8 6 0 -0.489589 0.265342 0.968242 9 1 0 -1.577789 0.230087 0.907886 10 1 0 -0.185948 1.279526 1.252762 11 1 0 -0.054833 0.054079 -0.014634 12 1 0 2.023586 0.896328 2.543895 13 1 0 2.192745 0.447166 0.831193 14 1 0 3.823144 -1.336079 1.467714 15 1 0 3.660831 -0.887828 3.162023 16 1 0 4.549715 1.415646 2.635027 17 1 0 4.711000 0.967495 0.943187 18 1 0 6.912683 0.780653 2.115933 19 1 0 6.222177 -0.367700 3.273606 20 1 0 6.385099 -0.819282 1.570353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205934 0.000000 3 O 2.222834 1.365675 0.000000 4 C 3.457183 2.430267 1.438262 0.000000 5 C 7.072230 6.226952 4.941907 3.910361 0.000000 6 C 5.894833 4.953563 3.775428 2.542529 1.532125 7 C 4.544305 3.686177 2.389566 1.522239 2.552627 8 C 2.404984 1.517254 2.457494 2.892352 6.761884 9 H 2.537971 2.131584 3.345112 3.952336 7.841478 10 H 3.066186 2.166423 2.843573 2.791685 6.533478 11 H 3.168828 2.168446 2.701031 2.974908 6.599942 12 H 3.588994 2.686755 2.079808 1.098376 4.226500 13 H 3.956978 2.781459 2.094770 1.098776 4.221250 14 H 4.775808 3.934272 2.604498 2.141520 2.794840 15 H 4.483573 3.872352 2.595958 2.141210 2.795687 16 H 5.999036 5.105109 4.079378 2.771942 2.161783 17 H 6.219640 5.151715 4.084466 2.772156 2.162068 18 H 8.003012 7.110296 5.877754 4.719227 1.095568 19 H 7.089168 6.392291 5.097138 4.234176 1.096522 20 H 7.278420 6.430220 5.101572 4.234700 1.096596 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.337923 4.362001 0.000000 9 H 6.420132 5.413009 1.090442 0.000000 10 H 5.033755 4.310281 1.096229 1.776931 0.000000 11 H 5.218152 4.314993 1.095304 1.789250 1.767825 12 H 2.802320 2.168658 3.032635 4.011271 2.587644 13 H 2.796248 2.166599 2.691981 3.777556 2.555136 14 H 2.171734 1.097726 4.627493 5.651226 4.791702 15 H 2.172705 1.097155 4.834094 5.811541 4.810448 16 H 1.099244 2.164945 5.431019 6.475714 4.935148 17 H 1.099311 2.165569 5.247836 6.331973 4.916635 18 H 2.182810 3.506258 7.508420 8.593638 7.168298 19 H 2.182123 2.818774 7.124834 8.172726 6.918181 20 H 2.182365 2.819480 6.985720 8.059008 6.905397 11 12 13 14 15 11 H 0.000000 12 H 3.402246 0.000000 13 H 2.433423 1.778682 0.000000 14 H 4.378196 3.062714 2.498664 0.000000 15 H 4.978404 2.499173 3.061087 1.760102 0.000000 16 H 5.484199 2.580567 3.122032 3.076121 2.524645 17 H 4.946203 3.128822 2.573887 2.523860 3.077062 18 H 7.322125 4.909155 4.903018 3.800788 3.801667 19 H 7.098681 4.445044 4.781810 3.155053 2.616004 20 H 6.689370 4.786846 4.441405 2.615574 3.155906 16 17 18 19 20 16 H 0.000000 17 H 1.757604 0.000000 18 H 2.501258 2.501529 0.000000 19 H 2.526902 3.081761 1.770796 0.000000 20 H 3.081731 2.527552 1.770818 1.769615 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5256418 0.7083801 0.6591789 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9628848267 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000166 -0.000187 0.000170 Rot= 1.000000 0.000025 -0.000015 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319722868 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000489627 -0.003474753 -0.003257882 2 6 0.000730749 0.004566679 0.002575411 3 8 -0.000279883 -0.000295150 0.004643606 4 6 0.000041100 -0.000796764 -0.003959339 5 6 -0.000000202 -0.000000117 -0.000000009 6 6 0.000000007 -0.000000072 -0.000000248 7 6 0.000000438 -0.000000485 -0.000000570 8 6 0.000004986 0.000001550 0.000000021 9 1 -0.000001448 0.000000699 -0.000000227 10 1 -0.000002436 0.000000946 0.000000675 11 1 -0.000002401 -0.000003016 -0.000000378 12 1 0.000000551 -0.000000451 -0.000000022 13 1 -0.000002124 0.000000859 -0.000000664 14 1 0.000000432 -0.000000157 0.000000192 15 1 -0.000000089 0.000000447 -0.000000120 16 1 -0.000000112 -0.000000068 -0.000000183 17 1 -0.000000186 -0.000000097 -0.000000218 18 1 -0.000000006 0.000000010 -0.000000182 19 1 0.000000187 0.000000025 0.000000043 20 1 0.000000064 -0.000000085 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643606 RMS 0.001217855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005857257 RMS 0.000781787 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.32D-08 DEPred=-6.48D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 7.38D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00190 0.00229 0.00244 0.00272 0.00361 Eigenvalues --- 0.03536 0.03595 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05884 0.06353 Eigenvalues --- 0.06580 0.07970 0.08296 0.10737 0.11190 Eigenvalues --- 0.12833 0.13898 0.14200 0.14537 0.15038 Eigenvalues --- 0.15496 0.16082 0.16596 0.17762 0.20115 Eigenvalues --- 0.20939 0.22439 0.24249 0.28785 0.29368 Eigenvalues --- 0.29509 0.31488 0.33025 0.33828 0.34314 Eigenvalues --- 0.34529 0.34700 0.34793 0.34824 0.34853 Eigenvalues --- 0.34908 0.35003 0.35072 0.35206 0.35570 Eigenvalues --- 0.37087 0.48775 0.899931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.66978059D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90060 0.09940 Iteration 1 RMS(Cart)= 0.00042550 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27889 -0.00000 0.00000 -0.00000 0.00000 2.27889 R2 2.58075 -0.00000 -0.00001 0.00001 -0.00000 2.58075 R3 2.86720 0.00000 0.00000 0.00000 0.00000 2.86720 R4 2.71792 -0.00000 -0.00000 0.00000 0.00000 2.71792 R5 2.87661 0.00000 0.00000 0.00000 0.00000 2.87662 R6 2.07563 -0.00000 -0.00000 0.00000 0.00000 2.07563 R7 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07638 R8 2.89530 0.00000 -0.00000 0.00000 -0.00000 2.89530 R9 2.07032 0.00000 0.00000 0.00000 0.00000 2.07032 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07227 -0.00000 -0.00000 0.00000 0.00000 2.07227 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07727 -0.00000 -0.00000 -0.00000 -0.00000 2.07727 R14 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R15 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R16 2.07332 -0.00000 -0.00000 -0.00000 -0.00000 2.07332 R17 2.06064 0.00000 0.00000 0.00000 0.00001 2.06064 R18 2.07157 0.00000 -0.00000 0.00000 -0.00000 2.07157 R19 2.06982 -0.00000 0.00000 -0.00000 0.00000 2.06983 A1 2.08556 0.00001 0.00001 -0.00002 -0.00001 2.08555 A2 2.15805 -0.00003 -0.00003 0.00003 -0.00001 2.15805 A3 2.03953 -0.00000 0.00002 -0.00001 0.00001 2.03954 A4 2.09685 -0.00001 0.00001 -0.00007 -0.00005 2.09679 A5 1.87803 0.00000 -0.00000 0.00001 0.00001 1.87803 A6 1.90976 -0.00000 -0.00001 -0.00002 -0.00003 1.90974 A7 1.93037 -0.00000 0.00000 0.00001 0.00001 1.93038 A8 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A9 1.92799 0.00000 -0.00000 0.00001 0.00001 1.92799 A10 1.88673 -0.00000 0.00000 -0.00000 -0.00000 1.88673 A11 1.94176 -0.00000 -0.00000 -0.00000 -0.00000 1.94175 A12 1.93979 0.00000 0.00000 0.00000 0.00000 1.93979 A13 1.94005 0.00000 -0.00000 0.00000 0.00000 1.94005 A14 1.88086 -0.00000 0.00000 -0.00000 -0.00000 1.88086 A15 1.88080 -0.00000 -0.00000 -0.00000 -0.00000 1.88080 A16 1.87775 -0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96705 0.00000 -0.00000 0.00000 0.00000 1.96705 A18 1.90899 0.00000 -0.00000 0.00000 0.00000 1.90899 A19 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A20 1.91075 -0.00000 -0.00000 -0.00000 -0.00000 1.91074 A21 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A22 1.85271 0.00000 0.00000 0.00000 0.00000 1.85271 A23 1.96484 -0.00000 -0.00000 0.00000 -0.00000 1.96483 A24 1.89477 0.00000 0.00000 0.00000 0.00001 1.89478 A25 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A26 1.92158 -0.00000 -0.00000 0.00000 -0.00000 1.92158 A27 1.92350 0.00000 0.00000 -0.00000 -0.00000 1.92350 A28 1.86098 -0.00000 0.00000 0.00000 0.00000 1.86098 A29 1.89450 0.00000 -0.00000 -0.00001 -0.00002 1.89449 A30 1.93651 0.00000 0.00003 0.00002 0.00005 1.93656 A31 1.94031 -0.00000 -0.00003 -0.00000 -0.00003 1.94029 A32 1.89726 -0.00000 0.00001 -0.00002 -0.00001 1.89725 A33 1.91793 -0.00000 -0.00001 -0.00002 -0.00003 1.91790 A34 1.87696 0.00000 0.00000 0.00003 0.00003 1.87700 D1 -2.51327 -0.00586 -0.00000 0.00000 -0.00000 -2.51328 D2 0.63808 -0.00364 0.00005 -0.00001 0.00005 0.63812 D3 -0.16417 0.00116 0.00030 -0.00001 0.00029 -0.16388 D4 1.91951 0.00116 0.00033 -0.00003 0.00030 1.91981 D5 -2.27570 0.00116 0.00034 0.00002 0.00036 -2.27534 D6 2.96722 -0.00116 0.00025 -0.00001 0.00024 2.96746 D7 -1.23228 -0.00116 0.00027 -0.00002 0.00025 -1.23203 D8 0.85569 -0.00116 0.00028 0.00003 0.00031 0.85600 D9 3.03809 0.00000 0.00000 0.00065 0.00065 3.03874 D10 0.93881 0.00000 0.00000 0.00065 0.00065 0.93947 D11 -1.13778 0.00000 0.00000 0.00066 0.00067 -1.13711 D12 -3.13376 -0.00000 0.00000 0.00005 0.00005 -3.13371 D13 1.01743 -0.00000 0.00000 0.00004 0.00005 1.01748 D14 -0.99923 -0.00000 0.00000 0.00004 0.00004 -0.99918 D15 -1.04812 0.00000 -0.00000 0.00003 0.00002 -1.04810 D16 3.10307 0.00000 -0.00000 0.00002 0.00002 3.10309 D17 1.08641 -0.00000 -0.00000 0.00002 0.00002 1.08643 D18 1.04061 0.00000 0.00000 0.00003 0.00003 1.04064 D19 -1.09139 0.00000 0.00000 0.00003 0.00003 -1.09136 D20 -3.10804 0.00000 0.00000 0.00002 0.00002 -3.10802 D21 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D22 -1.01129 -0.00000 -0.00000 -0.00000 -0.00000 -1.01129 D23 1.01117 0.00000 0.00000 0.00000 0.00000 1.01117 D24 -1.04499 0.00000 0.00000 0.00000 0.00000 -1.04498 D25 1.08476 -0.00000 -0.00000 -0.00000 -0.00000 1.08476 D26 3.10722 0.00000 0.00000 0.00000 0.00000 3.10723 D27 1.04599 0.00000 0.00000 0.00000 0.00000 1.04600 D28 -3.10744 -0.00000 0.00000 0.00000 0.00000 -3.10744 D29 -1.08498 0.00000 0.00000 0.00000 0.00000 -1.08498 D30 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D31 -1.02473 0.00000 0.00000 0.00000 0.00001 -1.02472 D32 1.02334 0.00000 0.00000 0.00000 0.00001 1.02335 D33 1.01292 -0.00000 0.00000 -0.00000 0.00000 1.01293 D34 3.12970 0.00000 0.00000 0.00000 0.00001 3.12971 D35 -1.10541 0.00000 0.00000 0.00000 0.00001 -1.10541 D36 -1.01178 -0.00000 0.00000 -0.00000 0.00000 -1.01178 D37 1.10500 0.00000 0.00000 0.00001 0.00001 1.10500 D38 -3.13012 0.00000 0.00000 0.00001 0.00001 -3.13011 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-8.458291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2059 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3657 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5173 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4383 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5222 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0984 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0977 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0904 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0953 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.4937 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.6473 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.8564 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.1405 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.603 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.4213 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.602 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6528 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4656 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1019 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2545 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1419 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1569 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7654 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7621 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5873 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7036 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.377 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3953 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4777 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5225 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1526 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5768 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5626 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5713 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0983 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2084 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6262 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.5471 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.9538 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1718 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.705 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8894 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.542 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.0 -DE/DX = -0.0059 ! ! D2 D(8,2,3,4) 36.559 -DE/DX = -0.0036 ! ! D3 D(1,2,8,9) -9.4064 -DE/DX = 0.0012 ! ! D4 D(1,2,8,10) 109.98 -DE/DX = 0.0012 ! ! D5 D(1,2,8,11) -130.3881 -DE/DX = 0.0012 ! ! D6 D(3,2,8,9) 170.009 -DE/DX = -0.0012 ! ! D7 D(3,2,8,10) -70.6045 -DE/DX = -0.0012 ! ! D8 D(3,2,8,11) 49.0273 -DE/DX = -0.0012 ! ! D9 D(2,3,4,7) 174.0695 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.7899 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.1899 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5513 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2946 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2514 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.0531 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7927 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.2468 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.6223 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.5318 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0778 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9682 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9427 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9359 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8733 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1523 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0308 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.931 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0434 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1649 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) -179.995 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7125 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6331 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0363 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3188 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3355 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9709 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3116 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471571 RMS(Int)= 0.00407916 Iteration 2 RMS(Cart)= 0.00015151 RMS(Int)= 0.00407716 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00407716 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407716 Iteration 1 RMS(Cart)= 0.00563886 RMS(Int)= 0.00156230 Iteration 2 RMS(Cart)= 0.00216073 RMS(Int)= 0.00173710 Iteration 3 RMS(Cart)= 0.00082785 RMS(Int)= 0.00188261 Iteration 4 RMS(Cart)= 0.00031717 RMS(Int)= 0.00194703 Iteration 5 RMS(Cart)= 0.00012151 RMS(Int)= 0.00197282 Iteration 6 RMS(Cart)= 0.00004656 RMS(Int)= 0.00198285 Iteration 7 RMS(Cart)= 0.00001784 RMS(Int)= 0.00198672 Iteration 8 RMS(Cart)= 0.00000683 RMS(Int)= 0.00198821 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00198878 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00198899 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00198908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.771445 -1.291721 2.776171 2 6 0 -0.029698 -0.741384 2.000673 3 8 0 1.311269 -0.993414 2.058623 4 6 0 2.255618 0.074830 1.869751 5 6 0 6.147374 0.006597 2.244608 6 6 0 4.747443 0.568605 1.976725 7 6 0 3.645164 -0.486554 2.136651 8 6 0 -0.496018 0.250376 0.951351 9 1 0 -1.585468 0.226156 0.911142 10 1 0 -0.176062 1.268011 1.204029 11 1 0 -0.081351 0.008791 -0.033264 12 1 0 2.027243 0.891793 2.567514 13 1 0 2.191380 0.471368 0.847029 14 1 0 3.821816 -1.323813 1.449034 15 1 0 3.664449 -0.904030 3.151102 16 1 0 4.554086 1.407214 2.660616 17 1 0 4.710426 0.987504 0.961018 18 1 0 6.915061 0.778942 2.124536 19 1 0 6.226577 -0.388161 3.264547 20 1 0 6.384520 -0.811110 1.553476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206009 0.000000 3 O 2.222962 1.365676 0.000000 4 C 3.442698 2.430230 1.438267 0.000000 5 C 7.059621 6.226974 4.941916 3.910363 0.000000 6 C 5.878610 4.953557 3.775434 2.542528 1.532130 7 C 4.534724 3.686196 2.389574 1.522243 2.552628 8 C 2.404972 1.517273 2.457509 2.906162 6.772489 9 H 2.538684 2.131579 3.345915 3.961789 7.850043 10 H 3.062407 2.166502 2.838402 2.789254 6.531449 11 H 3.171827 2.168485 2.705511 3.014506 6.632173 12 H 3.555830 2.686929 2.079806 1.098389 4.226502 13 H 3.950748 2.781160 2.094790 1.098786 4.221271 14 H 4.781252 3.934170 2.604537 2.141536 2.794843 15 H 4.468561 3.872553 2.595950 2.141222 2.795692 16 H 5.971506 5.105201 4.079372 2.771943 2.161795 17 H 6.208104 5.151574 4.084488 2.772156 2.162083 18 H 7.987155 7.110303 5.877761 4.719226 1.095571 19 H 7.072995 6.392428 5.097141 4.234186 1.096532 20 H 7.275563 6.430167 5.101597 4.234708 1.096606 6 7 8 9 10 6 C 0.000000 7 C 1.534261 0.000000 8 C 5.352247 4.370056 0.000000 9 H 6.431057 5.419348 1.090460 0.000000 10 H 5.032607 4.306977 1.096266 1.776983 0.000000 11 H 5.260294 4.340600 1.095344 1.789279 1.767908 12 H 2.802315 2.168675 3.064351 4.029680 2.618241 13 H 2.796270 2.166616 2.698487 3.785343 2.523267 14 H 2.171748 1.097736 4.622710 5.650703 4.770808 15 H 2.172715 1.097165 4.845724 5.818622 4.822694 16 H 1.099254 2.164956 5.455585 6.492278 4.951296 17 H 1.099321 2.165581 5.258375 6.341957 4.900562 18 H 2.182809 3.506259 7.521957 8.604469 7.167325 19 H 2.182137 2.818781 7.138060 8.181928 6.926935 20 H 2.182378 2.819486 6.987927 8.062830 6.891016 11 12 13 14 15 11 H 0.000000 12 H 3.462644 0.000000 13 H 2.480766 1.778699 0.000000 14 H 4.382664 3.062743 2.498680 0.000000 15 H 5.000444 2.499199 3.061112 1.760119 0.000000 16 H 5.540744 2.580554 3.122064 3.076143 2.524654 17 H 4.990751 3.128811 2.573903 2.523880 3.077082 18 H 7.361997 4.909147 4.903038 3.800795 3.801672 19 H 7.129031 4.445059 4.781841 3.155061 2.616007 20 H 6.708015 4.786859 4.441423 2.615574 3.155920 16 17 18 19 20 16 H 0.000000 17 H 1.757621 0.000000 18 H 2.501262 2.501537 0.000000 19 H 2.526921 3.081787 1.770808 0.000000 20 H 3.081754 2.527570 1.770831 1.769631 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5066444 0.7081435 0.6599718 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9300553823 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002130 -0.017346 0.002042 Rot= 0.999988 0.004875 -0.000134 0.001103 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319072230 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000953239 -0.004560541 -0.004215430 2 6 0.000956360 0.007577451 0.005055625 3 8 0.000210178 -0.001292123 0.004193266 4 6 -0.000097432 -0.000813592 -0.004388910 5 6 -0.000001174 -0.000003247 0.000003730 6 6 -0.000007032 0.000015714 -0.000001733 7 6 0.000001683 0.000003898 0.000008227 8 6 -0.000064557 -0.000896457 -0.000691326 9 1 -0.000025854 0.000047079 -0.000086056 10 1 0.000026028 -0.000163874 0.000188764 11 1 0.000076286 0.000085839 -0.000035133 12 1 -0.000125405 -0.000044878 0.000063244 13 1 0.000025409 0.000034034 -0.000074083 14 1 -0.000006568 0.000006225 -0.000006650 15 1 -0.000019541 0.000013108 -0.000009711 16 1 0.000002723 -0.000009763 -0.000005688 17 1 0.000002467 -0.000002573 0.000005684 18 1 0.000000439 -0.000001677 0.000000149 19 1 -0.000001147 0.000002982 -0.000006422 20 1 0.000000375 0.000002395 0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.007577451 RMS 0.001653300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006899867 RMS 0.000944443 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.00229 0.00244 0.00272 0.00361 Eigenvalues --- 0.03537 0.03596 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05884 0.06353 Eigenvalues --- 0.06580 0.07970 0.08296 0.10737 0.11190 Eigenvalues --- 0.12833 0.13898 0.14198 0.14537 0.15037 Eigenvalues --- 0.15496 0.16082 0.16596 0.17762 0.20115 Eigenvalues --- 0.20939 0.22453 0.24250 0.28785 0.29368 Eigenvalues --- 0.29509 0.31489 0.33024 0.33835 0.34315 Eigenvalues --- 0.34529 0.34700 0.34793 0.34824 0.34853 Eigenvalues --- 0.34909 0.35003 0.35074 0.35206 0.35570 Eigenvalues --- 0.37088 0.48774 0.899931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.11086068D-05 EMin= 1.89773571D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00784073 RMS(Int)= 0.00007253 Iteration 2 RMS(Cart)= 0.00012249 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001488 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27903 -0.00004 0.00000 -0.00050 -0.00050 2.27852 R2 2.58075 0.00036 0.00000 0.00169 0.00169 2.58244 R3 2.86723 -0.00018 0.00000 -0.00020 -0.00020 2.86703 R4 2.71793 -0.00016 0.00000 0.00018 0.00018 2.71811 R5 2.87662 -0.00004 0.00000 -0.00013 -0.00013 2.87650 R6 2.07565 0.00003 0.00000 0.00005 0.00005 2.07571 R7 2.07640 0.00008 0.00000 0.00027 0.00027 2.07667 R8 2.89531 -0.00000 0.00000 0.00000 0.00000 2.89531 R9 2.07033 -0.00000 0.00000 0.00000 0.00000 2.07033 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07228 -0.00000 0.00000 -0.00001 -0.00001 2.07228 R12 2.89933 0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07729 -0.00001 0.00000 -0.00004 -0.00004 2.07725 R14 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R15 2.07442 -0.00000 0.00000 0.00003 0.00003 2.07445 R16 2.07334 -0.00001 0.00000 -0.00005 -0.00005 2.07329 R17 2.06067 0.00003 0.00000 0.00012 0.00012 2.06079 R18 2.07164 -0.00010 0.00000 0.00010 0.00010 2.07174 R19 2.06990 0.00004 0.00000 -0.00029 -0.00029 2.06961 A1 2.08566 0.00067 0.00000 0.00256 0.00248 2.08814 A2 2.15791 -0.00001 0.00000 0.00075 0.00067 2.15858 A3 2.03953 -0.00062 0.00000 -0.00301 -0.00310 2.03643 A4 2.09679 -0.00074 0.00000 -0.00512 -0.00512 2.09167 A5 1.87803 0.00007 0.00000 0.00042 0.00042 1.87845 A6 1.90974 -0.00014 0.00000 -0.00077 -0.00077 1.90897 A7 1.93038 0.00003 0.00000 0.00014 0.00014 1.93052 A8 1.93126 0.00006 0.00000 0.00013 0.00013 1.93139 A9 1.92800 -0.00003 0.00000 -0.00009 -0.00009 1.92791 A10 1.88673 0.00002 0.00000 0.00015 0.00015 1.88689 A11 1.94175 0.00000 0.00000 0.00002 0.00002 1.94177 A12 1.93980 -0.00000 0.00000 -0.00001 -0.00001 1.93979 A13 1.94006 0.00000 0.00000 0.00001 0.00001 1.94007 A14 1.88086 -0.00000 0.00000 -0.00001 -0.00001 1.88086 A15 1.88081 -0.00000 0.00000 -0.00001 -0.00001 1.88079 A16 1.87775 -0.00000 0.00000 -0.00000 -0.00000 1.87775 A17 1.96704 -0.00000 0.00000 -0.00000 -0.00000 1.96704 A18 1.90899 -0.00000 0.00000 -0.00001 -0.00001 1.90898 A19 1.90931 0.00000 0.00000 0.00001 0.00001 1.90932 A20 1.91075 0.00000 0.00000 -0.00003 -0.00003 1.91072 A21 1.91153 0.00000 0.00000 0.00002 0.00002 1.91154 A22 1.85271 0.00000 0.00000 0.00002 0.00002 1.85273 A23 1.96483 0.00001 0.00000 0.00007 0.00007 1.96490 A24 1.89478 -0.00000 0.00000 -0.00008 -0.00008 1.89470 A25 1.89493 -0.00002 0.00000 -0.00014 -0.00014 1.89479 A26 1.92158 0.00000 0.00000 -0.00004 -0.00004 1.92154 A27 1.92350 0.00001 0.00000 0.00009 0.00009 1.92359 A28 1.86098 0.00001 0.00000 0.00010 0.00010 1.86108 A29 1.89446 0.00020 0.00000 0.00161 0.00161 1.89607 A30 1.93656 -0.00040 0.00000 -0.00196 -0.00197 1.93459 A31 1.94030 0.00011 0.00000 -0.00015 -0.00015 1.94015 A32 1.89727 0.00005 0.00000 -0.00129 -0.00129 1.89598 A33 1.91790 -0.00004 0.00000 0.00133 0.00133 1.91923 A34 1.87700 0.00007 0.00000 0.00043 0.00043 1.87743 D1 -2.45044 -0.00690 0.00000 0.00000 -0.00000 -2.45044 D2 0.67715 -0.00341 0.00000 0.02290 0.02291 0.70006 D3 -0.17633 0.00184 0.00000 -0.00837 -0.00837 -0.18470 D4 1.90737 0.00178 0.00000 -0.01012 -0.01013 1.89724 D5 -2.28778 0.00168 0.00000 -0.01098 -0.01098 -2.29876 D6 2.97990 -0.00182 0.00000 -0.03232 -0.03231 2.94759 D7 -1.21959 -0.00187 0.00000 -0.03407 -0.03407 -1.25366 D8 0.86845 -0.00197 0.00000 -0.03493 -0.03493 0.83352 D9 3.03874 -0.00002 0.00000 -0.00894 -0.00894 3.02980 D10 0.93947 -0.00005 0.00000 -0.00890 -0.00890 0.93057 D11 -1.13711 -0.00000 0.00000 -0.00870 -0.00870 -1.14581 D12 -3.13371 0.00005 0.00000 -0.00039 -0.00039 -3.13410 D13 1.01748 0.00005 0.00000 -0.00033 -0.00033 1.01715 D14 -0.99918 0.00005 0.00000 -0.00033 -0.00033 -0.99952 D15 -1.04810 -0.00004 0.00000 -0.00100 -0.00100 -1.04910 D16 3.10309 -0.00004 0.00000 -0.00094 -0.00094 3.10215 D17 1.08643 -0.00004 0.00000 -0.00094 -0.00094 1.08549 D18 1.04064 -0.00001 0.00000 -0.00078 -0.00078 1.03986 D19 -1.09136 -0.00001 0.00000 -0.00072 -0.00072 -1.09208 D20 -3.10802 -0.00000 0.00000 -0.00072 -0.00072 -3.10874 D21 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D22 -1.01129 -0.00000 0.00000 -0.00004 -0.00004 -1.01134 D23 1.01118 -0.00000 0.00000 -0.00002 -0.00002 1.01115 D24 -1.04499 0.00000 0.00000 0.00000 0.00000 -1.04499 D25 1.08476 -0.00000 0.00000 -0.00005 -0.00005 1.08471 D26 3.10723 -0.00000 0.00000 -0.00003 -0.00003 3.10720 D27 1.04600 0.00000 0.00000 -0.00000 -0.00000 1.04599 D28 -3.10744 -0.00000 0.00000 -0.00005 -0.00005 -3.10750 D29 -1.08498 -0.00000 0.00000 -0.00003 -0.00003 -1.08501 D30 -3.14151 -0.00001 0.00000 -0.00012 -0.00012 3.14156 D31 -1.02472 -0.00001 0.00000 -0.00020 -0.00020 -1.02492 D32 1.02335 0.00001 0.00000 -0.00005 -0.00005 1.02330 D33 1.01293 -0.00000 0.00000 -0.00008 -0.00008 1.01285 D34 3.12971 -0.00000 0.00000 -0.00016 -0.00016 3.12955 D35 -1.10540 0.00001 0.00000 -0.00001 -0.00001 -1.10541 D36 -1.01178 -0.00001 0.00000 -0.00009 -0.00009 -1.01187 D37 1.10500 -0.00001 0.00000 -0.00018 -0.00018 1.10483 D38 -3.13011 0.00001 0.00000 -0.00003 -0.00003 -3.13014 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.034981 0.001800 NO RMS Displacement 0.007848 0.001200 NO Predicted change in Energy=-3.564242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.772578 -1.282799 2.783544 2 6 0 -0.029828 -0.732211 2.009599 3 8 0 1.310660 -0.993641 2.057124 4 6 0 2.255358 0.074852 1.870718 5 6 0 6.147318 0.005636 2.242993 6 6 0 4.747266 0.568321 1.977167 7 6 0 3.645019 -0.487123 2.135381 8 6 0 -0.495379 0.248844 0.950074 9 1 0 -1.583857 0.211466 0.894720 10 1 0 -0.192541 1.271187 1.205046 11 1 0 -0.062839 0.009978 -0.027317 12 1 0 2.026926 0.889571 2.571127 13 1 0 2.190758 0.474486 0.849070 14 1 0 3.821149 -1.322758 1.445636 15 1 0 3.664820 -0.906937 3.148829 16 1 0 4.554351 1.405371 2.663058 17 1 0 4.709687 0.989502 0.962438 18 1 0 6.914997 0.778186 2.124204 19 1 0 6.227071 -0.391385 3.262000 20 1 0 6.384025 -0.810547 1.549921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205743 0.000000 3 O 2.225125 1.366570 0.000000 4 C 3.441637 2.427491 1.438360 0.000000 5 C 7.059548 6.225433 4.942303 3.910336 0.000000 6 C 5.877548 4.951066 3.775762 2.542528 1.532130 7 C 4.535238 3.685158 2.389962 1.522176 2.552624 8 C 2.405074 1.517168 2.455831 2.905928 6.771722 9 H 2.541389 2.132718 3.343904 3.963686 7.850558 10 H 3.057932 2.165037 2.848701 2.804736 6.547729 11 H 3.174263 2.168170 2.690474 2.996796 6.612139 12 H 3.549864 2.678754 2.079356 1.098417 4.226895 13 H 3.951152 2.780997 2.095081 1.098929 4.221044 14 H 4.784760 3.936601 2.604763 2.141428 2.794900 15 H 4.468245 3.870245 2.596422 2.141042 2.795732 16 H 5.967994 5.100094 4.079699 2.771904 2.161771 17 H 6.207657 5.150130 4.084676 2.772235 2.162082 18 H 7.986314 7.108096 5.878134 4.719234 1.095571 19 H 7.072385 6.390106 5.097601 4.234093 1.096522 20 H 7.277488 6.430782 5.101942 4.234706 1.096601 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.351852 4.369153 0.000000 9 H 6.432896 5.419263 1.090524 0.000000 10 H 5.048949 4.322504 1.096316 1.776252 0.000000 11 H 5.240880 4.321179 1.095190 1.790040 1.768103 12 H 2.802899 2.168729 3.066002 4.038306 2.633978 13 H 2.795915 2.166602 2.697489 3.784042 2.538023 14 H 2.171727 1.097751 4.620382 5.645480 4.784992 15 H 2.172755 1.097138 4.845370 5.820691 4.837536 16 H 1.099234 2.164916 5.456340 6.498463 4.967574 17 H 1.099310 2.165580 5.257513 6.341814 4.916303 18 H 2.182824 3.506264 7.521467 8.606005 7.183662 19 H 2.182121 2.818764 7.137663 8.184011 6.943099 20 H 2.182383 2.819490 6.986296 8.059835 6.906792 11 12 13 14 15 11 H 0.000000 12 H 3.448581 0.000000 13 H 2.462219 1.778937 0.000000 14 H 4.362470 3.062739 2.498831 0.000000 15 H 4.982378 2.498776 3.061059 1.760174 0.000000 16 H 5.523015 2.581159 3.121486 3.076100 2.524679 17 H 4.971528 3.129708 2.573538 2.523792 3.077098 18 H 7.342302 4.909724 4.902718 3.800831 3.801729 19 H 7.109408 4.445152 4.781609 3.155169 2.616052 20 H 6.687526 4.787231 4.441396 2.615640 3.155927 16 17 18 19 20 16 H 0.000000 17 H 1.757608 0.000000 18 H 2.501275 2.501550 0.000000 19 H 2.526867 3.081768 1.770795 0.000000 20 H 3.081733 2.527593 1.770820 1.769617 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5054344 0.7081905 0.6602138 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9396900330 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001448 -0.001775 0.002699 Rot= 0.999999 0.001049 -0.000200 0.000409 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.319107842 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000588437 -0.003811529 -0.003282158 2 6 0.000828947 0.005080875 0.002518831 3 8 -0.000272890 -0.000552424 0.004970944 4 6 -0.000001048 -0.000733238 -0.004193893 5 6 -0.000000195 0.000000268 -0.000000763 6 6 0.000001157 0.000000460 0.000000058 7 6 0.000000990 0.000001034 -0.000001527 8 6 0.000028137 0.000008813 -0.000003729 9 1 0.000002731 -0.000003275 0.000000217 10 1 -0.000001907 0.000002033 -0.000001562 11 1 0.000005850 0.000004942 0.000001262 12 1 0.000004783 0.000001180 -0.000001155 13 1 -0.000007230 0.000001307 -0.000006880 14 1 -0.000000371 0.000000049 0.000000270 15 1 -0.000000858 0.000000258 0.000000363 16 1 -0.000000146 -0.000000026 -0.000000134 17 1 0.000000428 -0.000000300 0.000000167 18 1 -0.000000063 -0.000000126 -0.000000129 19 1 -0.000000169 0.000000118 -0.000000005 20 1 0.000000293 -0.000000419 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080875 RMS 0.001301992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006204958 RMS 0.000828114 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-05 DEPred=-3.56D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.1852D+00 2.0212D-01 Trust test= 9.99D-01 RLast= 6.74D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00229 0.00244 0.00272 0.00362 Eigenvalues --- 0.03545 0.03625 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05889 0.06347 Eigenvalues --- 0.06582 0.07970 0.08296 0.10739 0.11191 Eigenvalues --- 0.12833 0.13902 0.14203 0.14538 0.15038 Eigenvalues --- 0.15501 0.16088 0.16597 0.17762 0.20111 Eigenvalues --- 0.20939 0.22440 0.24246 0.28770 0.29339 Eigenvalues --- 0.29509 0.31488 0.33005 0.33807 0.34310 Eigenvalues --- 0.34528 0.34699 0.34793 0.34823 0.34852 Eigenvalues --- 0.34896 0.35003 0.35069 0.35203 0.35570 Eigenvalues --- 0.37087 0.48740 0.899931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.06487380D-07 EMin= 1.88189122D-03 Quartic linear search produced a step of 0.00221. Iteration 1 RMS(Cart)= 0.00100606 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27852 -0.00000 -0.00000 -0.00002 -0.00002 2.27850 R2 2.58244 0.00000 0.00000 0.00009 0.00009 2.58254 R3 2.86703 0.00000 -0.00000 -0.00002 -0.00002 2.86701 R4 2.71811 0.00000 0.00000 0.00001 0.00001 2.71811 R5 2.87650 0.00000 -0.00000 0.00000 0.00000 2.87650 R6 2.07571 -0.00000 0.00000 0.00001 0.00001 2.07572 R7 2.07667 0.00001 0.00000 0.00001 0.00001 2.07669 R8 2.89531 -0.00000 0.00000 -0.00000 -0.00000 2.89531 R9 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07228 0.00000 -0.00000 0.00000 0.00000 2.07228 R12 2.89932 0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07725 0.00000 -0.00000 -0.00000 -0.00000 2.07725 R14 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 R15 2.07445 -0.00000 0.00000 -0.00000 -0.00000 2.07445 R16 2.07329 0.00000 -0.00000 0.00000 0.00000 2.07329 R17 2.06079 -0.00000 0.00000 0.00001 0.00001 2.06080 R18 2.07174 0.00000 0.00000 0.00002 0.00002 2.07176 R19 2.06961 0.00000 -0.00000 -0.00003 -0.00003 2.06958 A1 2.08814 -0.00002 0.00001 -0.00013 -0.00013 2.08802 A2 2.15858 0.00004 0.00000 0.00027 0.00027 2.15884 A3 2.03643 -0.00004 -0.00001 -0.00013 -0.00014 2.03629 A4 2.09167 -0.00003 -0.00001 -0.00014 -0.00015 2.09151 A5 1.87845 0.00000 0.00000 0.00002 0.00002 1.87846 A6 1.90897 0.00000 -0.00000 0.00001 0.00000 1.90897 A7 1.93052 -0.00001 0.00000 0.00000 0.00000 1.93052 A8 1.93139 -0.00000 0.00000 -0.00001 -0.00001 1.93137 A9 1.92791 0.00000 -0.00000 0.00001 0.00001 1.92792 A10 1.88689 -0.00000 0.00000 -0.00002 -0.00002 1.88687 A11 1.94177 -0.00000 0.00000 -0.00000 -0.00000 1.94177 A12 1.93979 -0.00000 -0.00000 -0.00000 -0.00000 1.93978 A13 1.94007 0.00000 0.00000 0.00000 0.00000 1.94007 A14 1.88086 0.00000 -0.00000 0.00000 0.00000 1.88086 A15 1.88079 -0.00000 -0.00000 0.00000 0.00000 1.88080 A16 1.87775 -0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96704 -0.00000 -0.00000 0.00000 0.00000 1.96704 A18 1.90898 0.00000 -0.00000 0.00000 0.00000 1.90898 A19 1.90932 -0.00000 0.00000 -0.00000 -0.00000 1.90932 A20 1.91072 -0.00000 -0.00000 -0.00000 -0.00000 1.91071 A21 1.91154 0.00000 0.00000 0.00000 0.00000 1.91155 A22 1.85273 0.00000 0.00000 0.00000 0.00000 1.85273 A23 1.96490 0.00000 0.00000 0.00001 0.00001 1.96491 A24 1.89470 -0.00000 -0.00000 0.00000 0.00000 1.89470 A25 1.89479 -0.00000 -0.00000 -0.00002 -0.00002 1.89477 A26 1.92154 -0.00000 -0.00000 0.00000 0.00000 1.92155 A27 1.92359 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A28 1.86108 0.00000 0.00000 -0.00000 -0.00000 1.86108 A29 1.89607 -0.00000 0.00000 0.00000 0.00000 1.89607 A30 1.93459 0.00000 -0.00000 -0.00019 -0.00020 1.93439 A31 1.94015 0.00000 -0.00000 0.00021 0.00021 1.94036 A32 1.89598 0.00000 -0.00000 -0.00010 -0.00010 1.89588 A33 1.91923 0.00000 0.00000 0.00005 0.00006 1.91929 A34 1.87743 -0.00000 0.00000 0.00002 0.00002 1.87745 D1 -2.45044 -0.00620 -0.00000 0.00000 0.00000 -2.45044 D2 0.70006 -0.00386 0.00005 -0.00038 -0.00033 0.69973 D3 -0.18470 0.00122 -0.00002 -0.00233 -0.00235 -0.18704 D4 1.89724 0.00122 -0.00002 -0.00256 -0.00258 1.89466 D5 -2.29876 0.00122 -0.00002 -0.00252 -0.00255 -2.30131 D6 2.94759 -0.00123 -0.00007 -0.00194 -0.00201 2.94558 D7 -1.25366 -0.00123 -0.00008 -0.00217 -0.00224 -1.25590 D8 0.83352 -0.00123 -0.00008 -0.00213 -0.00221 0.83131 D9 3.02980 0.00000 -0.00002 0.00100 0.00098 3.03077 D10 0.93057 0.00000 -0.00002 0.00100 0.00098 0.93155 D11 -1.14581 0.00001 -0.00002 0.00102 0.00100 -1.14481 D12 -3.13410 -0.00000 -0.00000 0.00008 0.00008 -3.13402 D13 1.01715 -0.00000 -0.00000 0.00007 0.00007 1.01721 D14 -0.99952 -0.00000 -0.00000 0.00008 0.00007 -0.99944 D15 -1.04910 0.00000 -0.00000 0.00009 0.00009 -1.04901 D16 3.10215 0.00000 -0.00000 0.00007 0.00007 3.10223 D17 1.08549 0.00000 -0.00000 0.00008 0.00008 1.08557 D18 1.03986 0.00000 -0.00000 0.00006 0.00006 1.03992 D19 -1.09208 0.00000 -0.00000 0.00005 0.00005 -1.09203 D20 -3.10874 0.00000 -0.00000 0.00006 0.00006 -3.10868 D21 -3.14103 0.00000 0.00000 0.00001 0.00001 -3.14102 D22 -1.01134 0.00000 -0.00000 0.00001 0.00001 -1.01133 D23 1.01115 0.00000 -0.00000 0.00001 0.00001 1.01116 D24 -1.04499 0.00000 0.00000 0.00001 0.00001 -1.04498 D25 1.08471 -0.00000 -0.00000 0.00000 0.00000 1.08471 D26 3.10720 -0.00000 -0.00000 0.00000 0.00000 3.10720 D27 1.04599 0.00000 -0.00000 0.00001 0.00001 1.04600 D28 -3.10750 -0.00000 -0.00000 0.00000 0.00000 -3.10749 D29 -1.08501 -0.00000 -0.00000 0.00001 0.00000 -1.08500 D30 3.14156 -0.00000 -0.00000 -0.00002 -0.00002 3.14155 D31 -1.02492 0.00000 -0.00000 -0.00000 -0.00000 -1.02492 D32 1.02330 0.00000 -0.00000 -0.00000 -0.00000 1.02330 D33 1.01285 -0.00000 -0.00000 -0.00002 -0.00002 1.01283 D34 3.12955 0.00000 -0.00000 -0.00000 -0.00000 3.12955 D35 -1.10541 0.00000 -0.00000 -0.00000 -0.00000 -1.10542 D36 -1.01187 -0.00000 -0.00000 -0.00002 -0.00002 -1.01189 D37 1.10483 -0.00000 -0.00000 -0.00000 -0.00000 1.10482 D38 -3.13014 0.00000 -0.00000 -0.00000 -0.00000 -3.13014 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-4.000837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.773026 -1.282169 2.783869 2 6 0 -0.030036 -0.732061 2.009830 3 8 0 1.310462 -0.993564 2.058090 4 6 0 2.255149 0.074889 1.871374 5 6 0 6.147227 0.005552 2.242490 6 6 0 4.747114 0.568294 1.977106 7 6 0 3.644883 -0.487129 2.135571 8 6 0 -0.494814 0.248699 0.949711 9 1 0 -1.583140 0.209977 0.892289 10 1 0 -0.193851 1.271320 1.205842 11 1 0 -0.060087 0.010951 -0.026962 12 1 0 2.026990 0.889621 2.571865 13 1 0 2.190212 0.474549 0.849750 14 1 0 3.820785 -1.322725 1.445721 15 1 0 3.664971 -0.907009 3.148986 16 1 0 4.554418 1.405302 2.663110 17 1 0 4.709256 0.989543 0.962416 18 1 0 6.914892 0.778091 2.123538 19 1 0 6.227260 -0.391543 3.261445 20 1 0 6.383717 -0.810588 1.549292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205732 0.000000 3 O 2.225077 1.366619 0.000000 4 C 3.441526 2.427428 1.438363 0.000000 5 C 7.059831 6.225494 4.942320 3.910346 0.000000 6 C 5.877672 4.951076 3.775783 2.542542 1.532130 7 C 4.535449 3.685218 2.389980 1.522178 2.552624 8 C 2.405222 1.517155 2.455757 2.905506 6.771049 9 H 2.541822 2.132713 3.343730 3.963498 7.850057 10 H 3.057109 2.164894 2.849383 2.805705 6.548746 11 H 3.175093 2.168293 2.689777 2.994676 6.609175 12 H 3.549889 2.679009 2.079366 1.098423 4.226868 13 H 3.950652 2.780502 2.095090 1.098936 4.221096 14 H 4.784912 3.936486 2.604816 2.141430 2.794905 15 H 4.468766 3.870576 2.596394 2.141032 2.795728 16 H 5.968144 5.100226 4.079689 2.771909 2.161773 17 H 6.207559 5.149941 4.084730 2.772263 2.162079 18 H 7.986538 7.108130 5.878153 4.719246 1.095571 19 H 7.072856 6.390324 5.097587 4.234090 1.096522 20 H 7.277743 6.430746 5.101988 4.234724 1.096602 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.351214 4.368615 0.000000 9 H 6.432522 5.418850 1.090528 0.000000 10 H 5.049973 4.323473 1.096329 1.776201 0.000000 11 H 5.237949 4.318731 1.095172 1.790063 1.768115 12 H 2.802867 2.168725 3.066213 4.039299 2.635118 13 H 2.795974 2.166617 2.696361 3.782855 2.538779 14 H 2.171730 1.097751 4.619501 5.644277 4.785803 15 H 2.172753 1.097139 4.845233 5.820911 4.838536 16 H 1.099234 2.164912 5.456025 6.498787 4.968666 17 H 1.099309 2.165582 5.256554 6.340891 4.917226 18 H 2.182823 3.506263 7.520762 8.605537 7.184683 19 H 2.182119 2.818758 7.137247 8.183952 6.944154 20 H 2.182386 2.819497 6.985398 8.058785 6.907728 11 12 13 14 15 11 H 0.000000 12 H 3.447007 0.000000 13 H 2.459145 1.778934 0.000000 14 H 4.359892 3.062740 2.498829 0.000000 15 H 4.980498 2.498786 3.061063 1.760174 0.000000 16 H 5.520359 2.581113 3.121545 3.076099 2.524673 17 H 4.968214 3.129674 2.573616 2.523797 3.077098 18 H 7.339175 4.909686 4.902782 3.800837 3.801722 19 H 7.106782 4.445128 4.781647 3.155167 2.616042 20 H 6.684469 4.787216 4.441444 2.615652 3.155931 16 17 18 19 20 16 H 0.000000 17 H 1.757609 0.000000 18 H 2.501273 2.501548 0.000000 19 H 2.526867 3.081764 1.770795 0.000000 20 H 3.081736 2.527592 1.770821 1.769617 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5054357 0.7082175 0.6602403 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9431707957 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000174 -0.000501 0.000207 Rot= 1.000000 0.000118 -0.000005 0.000029 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319107885 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000626490 -0.003802456 -0.003303002 2 6 0.000907242 0.005073113 0.002540359 3 8 -0.000282914 -0.000528233 0.004959638 4 6 0.000008404 -0.000741573 -0.004196009 5 6 -0.000000288 0.000000296 -0.000000274 6 6 0.000000324 -0.000000233 0.000000190 7 6 -0.000000977 0.000000157 -0.000000930 8 6 -0.000003177 0.000004341 0.000002200 9 1 -0.000000447 -0.000000126 0.000000500 10 1 -0.000003361 -0.000001144 -0.000000734 11 1 -0.000000176 -0.000001594 -0.000000361 12 1 0.000001368 -0.000001582 -0.000001402 13 1 -0.000000437 -0.000000817 0.000000091 14 1 0.000000016 -0.000000103 0.000000012 15 1 0.000000466 0.000000013 0.000000347 16 1 0.000000209 0.000000170 -0.000000215 17 1 -0.000000044 -0.000000039 -0.000000174 18 1 0.000000228 -0.000000140 -0.000000199 19 1 0.000000061 0.000000039 0.000000007 20 1 -0.000000006 -0.000000090 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073113 RMS 0.001303122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006202574 RMS 0.000827776 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.32D-08 DEPred=-4.00D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.99D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00164 0.00228 0.00244 0.00271 0.00354 Eigenvalues --- 0.03544 0.03624 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05886 0.06345 Eigenvalues --- 0.06574 0.07970 0.08296 0.10737 0.11194 Eigenvalues --- 0.12835 0.13893 0.14267 0.14542 0.15039 Eigenvalues --- 0.15485 0.16079 0.16597 0.17762 0.20137 Eigenvalues --- 0.20949 0.23298 0.24278 0.28988 0.29492 Eigenvalues --- 0.30017 0.31488 0.33000 0.33780 0.34290 Eigenvalues --- 0.34499 0.34701 0.34793 0.34821 0.34845 Eigenvalues --- 0.34884 0.35006 0.35066 0.35307 0.35576 Eigenvalues --- 0.37107 0.50476 0.899931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.34540957D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07528 -0.07528 Iteration 1 RMS(Cart)= 0.00012406 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27850 0.00000 -0.00000 0.00000 0.00000 2.27851 R2 2.58254 0.00000 0.00001 -0.00001 -0.00001 2.58253 R3 2.86701 0.00000 -0.00000 0.00001 0.00001 2.86701 R4 2.71811 -0.00000 0.00000 -0.00001 -0.00001 2.71811 R5 2.87650 -0.00000 0.00000 -0.00000 -0.00000 2.87650 R6 2.07572 -0.00000 0.00000 -0.00000 -0.00000 2.07571 R7 2.07669 -0.00000 0.00000 -0.00000 -0.00000 2.07669 R8 2.89531 -0.00000 -0.00000 -0.00000 -0.00000 2.89530 R9 2.07033 0.00000 -0.00000 0.00000 0.00000 2.07033 R10 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R11 2.07228 -0.00000 0.00000 0.00000 0.00000 2.07228 R12 2.89932 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07725 0.00000 -0.00000 0.00000 0.00000 2.07725 R14 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07739 R15 2.07445 0.00000 -0.00000 0.00000 0.00000 2.07445 R16 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R17 2.06080 0.00000 0.00000 -0.00000 0.00000 2.06080 R18 2.07176 -0.00000 0.00000 -0.00000 -0.00000 2.07176 R19 2.06958 0.00000 -0.00000 0.00000 0.00000 2.06958 A1 2.08802 0.00001 -0.00001 0.00001 0.00000 2.08802 A2 2.15884 -0.00004 0.00002 -0.00005 -0.00003 2.15881 A3 2.03629 0.00001 -0.00001 0.00004 0.00003 2.03632 A4 2.09151 0.00001 -0.00001 0.00004 0.00002 2.09154 A5 1.87846 0.00000 0.00000 0.00000 0.00000 1.87847 A6 1.90897 0.00000 0.00000 -0.00000 -0.00000 1.90897 A7 1.93052 -0.00000 0.00000 -0.00000 -0.00000 1.93052 A8 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93138 A9 1.92792 -0.00000 0.00000 -0.00000 -0.00000 1.92792 A10 1.88687 0.00000 -0.00000 0.00000 0.00000 1.88687 A11 1.94177 0.00000 -0.00000 0.00000 0.00000 1.94177 A12 1.93978 -0.00000 -0.00000 -0.00000 -0.00000 1.93978 A13 1.94007 -0.00000 0.00000 0.00000 0.00000 1.94007 A14 1.88086 -0.00000 0.00000 -0.00000 -0.00000 1.88085 A15 1.88080 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A16 1.87775 -0.00000 -0.00000 -0.00000 -0.00000 1.87775 A17 1.96704 0.00000 0.00000 -0.00000 -0.00000 1.96704 A18 1.90898 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A19 1.90932 0.00000 -0.00000 0.00000 0.00000 1.90932 A20 1.91071 0.00000 -0.00000 0.00000 0.00000 1.91071 A21 1.91155 -0.00000 0.00000 0.00000 0.00000 1.91155 A22 1.85273 -0.00000 0.00000 -0.00000 -0.00000 1.85273 A23 1.96491 0.00000 0.00000 -0.00000 0.00000 1.96491 A24 1.89470 -0.00000 0.00000 0.00000 0.00000 1.89470 A25 1.89477 0.00000 -0.00000 0.00000 0.00000 1.89477 A26 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A27 1.92358 -0.00000 -0.00000 -0.00000 -0.00000 1.92358 A28 1.86108 0.00000 -0.00000 0.00000 0.00000 1.86108 A29 1.89607 -0.00000 0.00000 -0.00002 -0.00002 1.89605 A30 1.93439 0.00000 -0.00001 0.00002 0.00001 1.93440 A31 1.94036 -0.00000 0.00002 -0.00001 0.00001 1.94037 A32 1.89588 -0.00000 -0.00001 -0.00000 -0.00001 1.89587 A33 1.91929 0.00000 0.00000 -0.00000 0.00000 1.91929 A34 1.87745 0.00000 0.00000 0.00001 0.00001 1.87746 D1 -2.45044 -0.00620 0.00000 0.00000 -0.00000 -2.45044 D2 0.69973 -0.00385 -0.00002 -0.00000 -0.00002 0.69971 D3 -0.18704 0.00123 -0.00018 0.00002 -0.00016 -0.18720 D4 1.89466 0.00123 -0.00019 0.00002 -0.00018 1.89448 D5 -2.30131 0.00123 -0.00019 0.00004 -0.00015 -2.30147 D6 2.94558 -0.00123 -0.00015 0.00002 -0.00013 2.94545 D7 -1.25590 -0.00123 -0.00017 0.00001 -0.00016 -1.25605 D8 0.83131 -0.00123 -0.00017 0.00003 -0.00013 0.83118 D9 3.03077 0.00000 0.00007 0.00012 0.00019 3.03096 D10 0.93155 0.00000 0.00007 0.00011 0.00019 0.93174 D11 -1.14481 0.00000 0.00008 0.00011 0.00019 -1.14462 D12 -3.13402 -0.00000 0.00001 0.00003 0.00003 -3.13399 D13 1.01721 -0.00000 0.00000 0.00003 0.00003 1.01724 D14 -0.99944 -0.00000 0.00001 0.00003 0.00003 -0.99941 D15 -1.04901 0.00000 0.00001 0.00003 0.00003 -1.04897 D16 3.10223 0.00000 0.00001 0.00003 0.00003 3.10226 D17 1.08557 0.00000 0.00001 0.00003 0.00003 1.08561 D18 1.03992 0.00000 0.00000 0.00003 0.00004 1.03996 D19 -1.09203 0.00000 0.00000 0.00003 0.00003 -1.09199 D20 -3.10868 0.00000 0.00000 0.00003 0.00003 -3.10865 D21 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D22 -1.01133 0.00000 0.00000 0.00000 0.00000 -1.01133 D23 1.01116 -0.00000 0.00000 -0.00000 0.00000 1.01116 D24 -1.04498 0.00000 0.00000 0.00000 0.00000 -1.04498 D25 1.08471 0.00000 0.00000 0.00000 0.00000 1.08471 D26 3.10720 -0.00000 0.00000 -0.00000 0.00000 3.10720 D27 1.04600 -0.00000 0.00000 -0.00000 0.00000 1.04600 D28 -3.10749 0.00000 0.00000 0.00000 0.00000 -3.10749 D29 -1.08500 -0.00000 0.00000 -0.00000 -0.00000 -1.08500 D30 3.14155 0.00000 -0.00000 0.00001 0.00000 3.14155 D31 -1.02492 0.00000 -0.00000 0.00001 0.00001 -1.02492 D32 1.02330 -0.00000 -0.00000 0.00000 0.00000 1.02330 D33 1.01283 0.00000 -0.00000 0.00001 0.00001 1.01284 D34 3.12955 0.00000 -0.00000 0.00001 0.00001 3.12955 D35 -1.10542 -0.00000 -0.00000 0.00001 0.00000 -1.10541 D36 -1.01189 0.00000 -0.00000 0.00001 0.00001 -1.01188 D37 1.10482 0.00000 -0.00000 0.00001 0.00001 1.10483 D38 -3.13014 -0.00000 -0.00000 0.00001 0.00001 -3.13014 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-6.630365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2057 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3666 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5172 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5222 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0984 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0952 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.6344 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.6926 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.6709 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.8348 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.6281 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3762 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.6109 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6596 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4617 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1095 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.255 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1414 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1579 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7651 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7616 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5871 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7032 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3764 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.396 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4757 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5236 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1538 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5811 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5583 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5625 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0965 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2131 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6319 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.6369 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.8326 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1745 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.6258 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9671 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -140.4 -DE/DX = -0.0062 ! ! D2 D(8,2,3,4) 40.0918 -DE/DX = -0.0038 ! ! D3 D(1,2,8,9) -10.7168 -DE/DX = 0.0012 ! ! D4 D(1,2,8,10) 108.556 -DE/DX = 0.0012 ! ! D5 D(1,2,8,11) -131.8554 -DE/DX = 0.0012 ! ! D6 D(3,2,8,9) 168.7694 -DE/DX = -0.0012 ! ! D7 D(3,2,8,10) -71.9577 -DE/DX = -0.0012 ! ! D8 D(3,2,8,11) 47.6308 -DE/DX = -0.0012 ! ! D9 D(2,3,4,7) 173.6505 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.3737 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.5927 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5663 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2819 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2637 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.1037 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7445 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.1988 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.5831 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.5686 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.1143 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9673 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.945 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9351 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8729 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1495 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0296 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9314 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0462 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1661 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9975 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7238 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6306 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0311 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3099 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3358 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.977 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3017 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471930 RMS(Int)= 0.00407829 Iteration 2 RMS(Cart)= 0.00015163 RMS(Int)= 0.00407630 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00407630 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407630 Iteration 1 RMS(Cart)= 0.00563752 RMS(Int)= 0.00156130 Iteration 2 RMS(Cart)= 0.00215924 RMS(Int)= 0.00173596 Iteration 3 RMS(Cart)= 0.00082690 RMS(Int)= 0.00188129 Iteration 4 RMS(Cart)= 0.00031667 RMS(Int)= 0.00194558 Iteration 5 RMS(Cart)= 0.00012127 RMS(Int)= 0.00197132 Iteration 6 RMS(Cart)= 0.00004644 RMS(Int)= 0.00198133 Iteration 7 RMS(Cart)= 0.00001778 RMS(Int)= 0.00198518 Iteration 8 RMS(Cart)= 0.00000681 RMS(Int)= 0.00198666 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00198723 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00198745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.762640 -1.237223 2.818793 2 6 0 -0.029206 -0.725118 2.010218 3 8 0 1.311131 -0.988679 2.051126 4 6 0 2.256489 0.081779 1.879920 5 6 0 6.149363 0.002361 2.240530 6 6 0 4.749212 0.570857 1.987900 7 6 0 3.646260 -0.485960 2.131407 8 6 0 -0.502218 0.233485 0.933574 9 1 0 -1.591760 0.205412 0.896226 10 1 0 -0.185842 1.258912 1.158122 11 1 0 -0.087473 -0.033858 -0.044180 12 1 0 2.030854 0.884994 2.594403 13 1 0 2.189535 0.498429 0.865227 14 1 0 3.819654 -1.310140 1.427319 15 1 0 3.668317 -0.922677 3.137652 16 1 0 4.559019 1.396526 2.688210 17 1 0 4.709382 1.008988 0.980448 18 1 0 6.917549 0.776008 2.132622 19 1 0 6.231402 -0.411731 3.252547 20 1 0 6.383356 -0.802367 1.533269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205807 0.000000 3 O 2.225222 1.366616 0.000000 4 C 3.425842 2.427440 1.438365 0.000000 5 C 7.046045 6.225511 4.942320 3.910347 0.000000 6 C 5.860038 4.951093 3.775785 2.542543 1.532133 7 C 4.524964 3.685232 2.389979 1.522181 2.552624 8 C 2.405173 1.517176 2.455777 2.920454 6.782704 9 H 2.542617 2.132707 3.344611 3.973910 7.859603 10 H 3.053067 2.164943 2.844301 2.805640 6.548691 11 H 3.178137 2.168361 2.694083 3.034747 6.642238 12 H 3.515361 2.679101 2.079375 1.098431 4.226865 13 H 3.942619 2.780447 2.095099 1.098946 4.221111 14 H 4.789461 3.936464 2.604834 2.141442 2.794909 15 H 4.453537 3.870635 2.596386 2.141046 2.795731 16 H 5.939170 5.100280 4.079688 2.771919 2.161783 17 H 6.194191 5.149929 4.084744 2.772264 2.162093 18 H 7.969269 7.108149 5.878154 4.719248 1.095575 19 H 7.055934 6.390368 5.097582 4.234098 1.096532 20 H 7.273715 6.430738 5.101995 4.234727 1.096612 6 7 8 9 10 6 C 0.000000 7 C 1.534261 0.000000 8 C 5.366836 4.377473 0.000000 9 H 6.444627 5.425912 1.090543 0.000000 10 H 5.051407 4.321674 1.096365 1.776248 0.000000 11 H 5.280961 4.344920 1.095211 1.790109 1.768180 12 H 2.802855 2.168736 3.098269 4.058197 2.667669 13 H 2.795994 2.166628 2.705624 3.792758 2.511282 14 H 2.171745 1.097761 4.615749 5.644675 4.766182 15 H 2.172764 1.097149 4.856751 5.827948 4.851022 16 H 1.099244 2.164928 5.481563 6.516290 4.987366 17 H 1.099319 2.165595 5.269191 6.352733 4.904819 18 H 2.182824 3.506266 7.535582 8.617575 7.186169 19 H 2.182132 2.818763 7.150914 8.193593 6.954041 20 H 2.182398 2.819499 6.988830 8.063740 6.895213 11 12 13 14 15 11 H 0.000000 12 H 3.506240 0.000000 13 H 2.509007 1.778950 0.000000 14 H 4.365758 3.062761 2.498830 0.000000 15 H 5.002001 2.498815 3.061086 1.760190 0.000000 16 H 5.576902 2.581101 3.121586 3.076125 2.524688 17 H 5.014699 3.129655 2.573631 2.523819 3.077120 18 H 7.380019 4.909676 4.902801 3.800845 3.801727 19 H 7.137182 4.445138 4.781670 3.155174 2.616040 20 H 6.704519 4.787219 4.441450 2.615650 3.155939 16 17 18 19 20 16 H 0.000000 17 H 1.757625 0.000000 18 H 2.501277 2.501557 0.000000 19 H 2.526883 3.081788 1.770807 0.000000 20 H 3.081756 2.527608 1.770834 1.769633 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4860562 0.7079587 0.6610810 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9092124313 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002571 -0.016465 0.001552 Rot= 0.999988 0.004805 -0.000120 0.001117 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318427291 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001125071 -0.004879989 -0.004159360 2 6 0.001181394 0.008158791 0.004887344 3 8 0.000232124 -0.001579812 0.004424296 4 6 -0.000142158 -0.000738709 -0.004531828 5 6 -0.000001009 -0.000003776 0.000002946 6 6 -0.000007971 0.000016865 -0.000001010 7 6 0.000003770 0.000001654 0.000004133 8 6 -0.000092755 -0.000948699 -0.000669773 9 1 -0.000030028 0.000053261 -0.000091120 10 1 0.000037966 -0.000162971 0.000197829 11 1 0.000067013 0.000085165 -0.000030765 12 1 -0.000118737 -0.000043742 0.000061215 13 1 0.000016474 0.000029911 -0.000075237 14 1 -0.000006048 0.000006354 -0.000005585 15 1 -0.000020282 0.000014996 -0.000008560 16 1 0.000002671 -0.000010224 -0.000006202 17 1 0.000002712 -0.000002739 0.000005527 18 1 0.000000493 -0.000001692 0.000000092 19 1 -0.000001123 0.000002973 -0.000006222 20 1 0.000000565 0.000002381 0.000002280 ------------------------------------------------------------------- Cartesian Forces: Max 0.008158791 RMS 0.001726908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144021 RMS 0.000976707 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00164 0.00228 0.00244 0.00271 0.00354 Eigenvalues --- 0.03545 0.03625 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05885 0.06345 Eigenvalues --- 0.06574 0.07970 0.08296 0.10737 0.11194 Eigenvalues --- 0.12835 0.13894 0.14266 0.14542 0.15039 Eigenvalues --- 0.15485 0.16079 0.16597 0.17762 0.20139 Eigenvalues --- 0.20949 0.23310 0.24281 0.28989 0.29492 Eigenvalues --- 0.30015 0.31489 0.32999 0.33787 0.34290 Eigenvalues --- 0.34499 0.34701 0.34793 0.34821 0.34845 Eigenvalues --- 0.34884 0.35006 0.35067 0.35307 0.35576 Eigenvalues --- 0.37108 0.50474 0.899931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.10731259D-05 EMin= 1.63632434D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829079 RMS(Int)= 0.00007288 Iteration 2 RMS(Cart)= 0.00012187 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001514 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27865 -0.00003 0.00000 -0.00051 -0.00051 2.27814 R2 2.58253 0.00040 0.00000 0.00181 0.00181 2.58434 R3 2.86705 -0.00019 0.00000 -0.00021 -0.00021 2.86684 R4 2.71812 -0.00018 0.00000 0.00011 0.00011 2.71823 R5 2.87651 -0.00004 0.00000 -0.00013 -0.00013 2.87638 R6 2.07573 0.00003 0.00000 0.00005 0.00005 2.07579 R7 2.07671 0.00008 0.00000 0.00028 0.00028 2.07698 R8 2.89531 -0.00000 0.00000 0.00000 0.00000 2.89531 R9 2.07034 -0.00000 0.00000 0.00000 0.00000 2.07034 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07230 -0.00000 0.00000 -0.00001 -0.00001 2.07229 R12 2.89933 0.00000 0.00000 -0.00001 -0.00001 2.89933 R13 2.07727 -0.00001 0.00000 -0.00004 -0.00004 2.07723 R14 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R15 2.07447 -0.00000 0.00000 0.00003 0.00003 2.07449 R16 2.07331 -0.00001 0.00000 -0.00004 -0.00004 2.07327 R17 2.06083 0.00003 0.00000 0.00012 0.00012 2.06095 R18 2.07183 -0.00010 0.00000 0.00007 0.00007 2.07190 R19 2.06965 0.00003 0.00000 -0.00030 -0.00030 2.06935 A1 2.08814 0.00068 0.00000 0.00266 0.00257 2.09072 A2 2.15863 -0.00001 0.00000 0.00070 0.00061 2.15925 A3 2.03630 -0.00062 0.00000 -0.00303 -0.00311 2.03319 A4 2.09153 -0.00073 0.00000 -0.00510 -0.00510 2.08643 A5 1.87846 0.00007 0.00000 0.00046 0.00046 1.87892 A6 1.90898 -0.00013 0.00000 -0.00073 -0.00073 1.90824 A7 1.93052 0.00002 0.00000 0.00005 0.00005 1.93058 A8 1.93138 0.00005 0.00000 0.00011 0.00011 1.93149 A9 1.92792 -0.00003 0.00000 -0.00008 -0.00008 1.92784 A10 1.88687 0.00002 0.00000 0.00017 0.00017 1.88704 A11 1.94176 0.00000 0.00000 0.00003 0.00003 1.94179 A12 1.93979 -0.00000 0.00000 -0.00001 -0.00001 1.93977 A13 1.94007 0.00000 0.00000 0.00001 0.00001 1.94008 A14 1.88086 -0.00000 0.00000 -0.00001 -0.00001 1.88085 A15 1.88080 -0.00000 0.00000 -0.00001 -0.00001 1.88079 A16 1.87775 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96703 -0.00000 0.00000 -0.00000 -0.00000 1.96703 A18 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A19 1.90932 -0.00000 0.00000 0.00001 0.00001 1.90933 A20 1.91072 0.00000 0.00000 -0.00003 -0.00003 1.91069 A21 1.91155 0.00000 0.00000 0.00002 0.00002 1.91157 A22 1.85273 0.00000 0.00000 0.00002 0.00002 1.85275 A23 1.96490 0.00001 0.00000 0.00009 0.00009 1.96499 A24 1.89470 -0.00000 0.00000 -0.00008 -0.00008 1.89462 A25 1.89478 -0.00002 0.00000 -0.00015 -0.00015 1.89463 A26 1.92155 0.00000 0.00000 -0.00003 -0.00003 1.92152 A27 1.92358 0.00001 0.00000 0.00007 0.00007 1.92365 A28 1.86108 0.00001 0.00000 0.00010 0.00010 1.86118 A29 1.89602 0.00022 0.00000 0.00168 0.00168 1.89770 A30 1.93440 -0.00042 0.00000 -0.00192 -0.00192 1.93247 A31 1.94039 0.00011 0.00000 -0.00026 -0.00026 1.94013 A32 1.89589 0.00005 0.00000 -0.00124 -0.00124 1.89465 A33 1.91929 -0.00004 0.00000 0.00129 0.00129 1.92059 A34 1.87746 0.00008 0.00000 0.00041 0.00041 1.87787 D1 -2.38761 -0.00714 0.00000 0.00000 0.00000 -2.38761 D2 0.73871 -0.00355 0.00000 0.02309 0.02310 0.76181 D3 -0.19965 0.00190 0.00000 -0.00716 -0.00716 -0.20681 D4 1.88204 0.00185 0.00000 -0.00878 -0.00878 1.87325 D5 -2.31390 0.00174 0.00000 -0.00971 -0.00971 -2.32362 D6 2.95789 -0.00186 0.00000 -0.03129 -0.03128 2.92661 D7 -1.24361 -0.00192 0.00000 -0.03291 -0.03290 -1.27651 D8 0.84364 -0.00202 0.00000 -0.03384 -0.03383 0.80980 D9 3.03096 -0.00002 0.00000 -0.00660 -0.00660 3.02436 D10 0.93174 -0.00005 0.00000 -0.00659 -0.00659 0.92514 D11 -1.14462 0.00000 0.00000 -0.00637 -0.00637 -1.15099 D12 -3.13399 0.00005 0.00000 -0.00035 -0.00035 -3.13434 D13 1.01724 0.00005 0.00000 -0.00032 -0.00032 1.01693 D14 -0.99941 0.00005 0.00000 -0.00031 -0.00031 -0.99973 D15 -1.04897 -0.00004 0.00000 -0.00089 -0.00089 -1.04987 D16 3.10226 -0.00004 0.00000 -0.00086 -0.00086 3.10140 D17 1.08560 -0.00004 0.00000 -0.00086 -0.00086 1.08475 D18 1.03996 -0.00000 0.00000 -0.00066 -0.00066 1.03930 D19 -1.09199 -0.00001 0.00000 -0.00063 -0.00063 -1.09262 D20 -3.10865 -0.00000 0.00000 -0.00062 -0.00062 -3.10927 D21 -3.14102 0.00000 0.00000 0.00003 0.00003 -3.14099 D22 -1.01133 -0.00000 0.00000 -0.00002 -0.00002 -1.01135 D23 1.01116 -0.00000 0.00000 0.00000 0.00000 1.01116 D24 -1.04498 0.00000 0.00000 0.00003 0.00003 -1.04495 D25 1.08471 -0.00000 0.00000 -0.00002 -0.00002 1.08469 D26 3.10720 -0.00000 0.00000 -0.00000 -0.00000 3.10720 D27 1.04600 0.00000 0.00000 0.00002 0.00002 1.04602 D28 -3.10749 -0.00000 0.00000 -0.00003 -0.00003 -3.10752 D29 -1.08500 -0.00000 0.00000 -0.00001 -0.00001 -1.08501 D30 3.14155 -0.00001 0.00000 -0.00009 -0.00009 3.14147 D31 -1.02492 -0.00000 0.00000 -0.00015 -0.00015 -1.02507 D32 1.02330 0.00001 0.00000 -0.00000 -0.00000 1.02330 D33 1.01284 -0.00000 0.00000 -0.00005 -0.00005 1.01279 D34 3.12955 -0.00000 0.00000 -0.00011 -0.00011 3.12944 D35 -1.10541 0.00001 0.00000 0.00004 0.00004 -1.10537 D36 -1.01189 -0.00001 0.00000 -0.00007 -0.00007 -1.01195 D37 1.10483 -0.00001 0.00000 -0.00013 -0.00013 1.10470 D38 -3.13014 0.00001 0.00000 0.00002 0.00002 -3.13012 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.034528 0.001800 NO RMS Displacement 0.008298 0.001200 NO Predicted change in Energy=-3.559061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.764299 -1.227191 2.825866 2 6 0 -0.029433 -0.715158 2.018948 3 8 0 1.310298 -0.987843 2.050948 4 6 0 2.256215 0.082631 1.882440 5 6 0 6.149470 0.000994 2.238196 6 6 0 4.749216 0.570696 1.988869 7 6 0 3.646089 -0.486188 2.130485 8 6 0 -0.501683 0.231017 0.931187 9 1 0 -1.590257 0.189429 0.879186 10 1 0 -0.202258 1.261417 1.156402 11 1 0 -0.069201 -0.034783 -0.039098 12 1 0 2.031184 0.883144 2.600183 13 1 0 2.188400 0.503019 0.869189 14 1 0 3.818350 -1.308239 1.423614 15 1 0 3.669102 -0.925950 3.135356 16 1 0 4.560094 1.394284 2.691883 17 1 0 4.708378 1.011868 0.982799 18 1 0 6.917805 0.774696 2.131752 19 1 0 6.232507 -0.416161 3.248863 20 1 0 6.382407 -0.801680 1.528264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205538 0.000000 3 O 2.227496 1.367575 0.000000 4 C 3.424791 2.424725 1.438426 0.000000 5 C 7.046559 6.224129 4.942716 3.910327 0.000000 6 C 5.859336 4.948719 3.776116 2.542556 1.532134 7 C 4.525944 3.684336 2.390377 1.522114 2.552618 8 C 2.405233 1.517066 2.454131 2.921113 6.782257 9 H 2.545306 2.133895 3.342487 3.976590 7.860393 10 H 3.048962 2.163493 2.854332 2.821481 6.565317 11 H 3.180097 2.167958 2.679484 3.018883 6.622629 12 H 3.509868 2.671806 2.078924 1.098460 4.227233 13 H 3.942163 2.779332 2.095302 1.099092 4.220934 14 H 4.793073 3.938477 2.605096 2.141333 2.794952 15 H 4.454389 3.869104 2.596868 2.140860 2.795773 16 H 5.936266 5.095719 4.080012 2.771911 2.161759 17 H 6.193583 5.148114 4.084939 2.772352 2.162090 18 H 7.968945 7.106090 5.878538 4.719273 1.095575 19 H 7.056345 6.388583 5.098035 4.234006 1.096523 20 H 7.276004 6.431170 5.102366 4.234726 1.096607 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.367123 4.376838 0.000000 9 H 6.447145 5.426005 1.090609 0.000000 10 H 5.068254 4.337365 1.096403 1.775542 0.000000 11 H 5.262737 4.325996 1.095054 1.790845 1.768349 12 H 2.803396 2.168779 3.102617 4.069141 2.686235 13 H 2.795719 2.166623 2.704510 3.791660 2.524461 14 H 2.171733 1.097775 4.612426 5.638478 4.779103 15 H 2.172793 1.097127 4.857199 5.830543 4.867059 16 H 1.099224 2.164890 5.484052 6.524137 5.005533 17 H 1.099308 2.165597 5.268503 6.352947 4.920036 18 H 2.182845 3.506274 7.535632 8.619663 7.203021 19 H 2.182114 2.818729 7.151208 8.196203 6.971289 20 H 2.182403 2.819510 6.986677 8.060209 6.910315 11 12 13 14 15 11 H 0.000000 12 H 3.495713 0.000000 13 H 2.492184 1.779200 0.000000 14 H 4.344453 3.062750 2.498956 0.000000 15 H 4.984601 2.498401 3.061037 1.760250 0.000000 16 H 5.561552 2.581678 3.121138 3.076089 2.524683 17 H 4.996500 3.130474 2.573348 2.523760 3.077131 18 H 7.361122 4.910220 4.902566 3.800882 3.801775 19 H 7.118122 4.445233 4.781479 3.155233 2.616069 20 H 6.683412 4.787565 4.441431 2.615710 3.155980 16 17 18 19 20 16 H 0.000000 17 H 1.757611 0.000000 18 H 2.501287 2.501583 0.000000 19 H 2.526837 3.081766 1.770794 0.000000 20 H 3.081735 2.527619 1.770822 1.769620 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4860946 0.7078997 0.6612666 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9099546668 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001327 -0.002124 0.002572 Rot= 0.999999 0.001219 -0.000169 0.000455 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.318462880 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000702694 -0.004095730 -0.003245837 2 6 0.000970692 0.005546131 0.002409408 3 8 -0.000271753 -0.000812182 0.005217858 4 6 -0.000041235 -0.000654437 -0.004359136 5 6 0.000000251 -0.000000727 -0.000000716 6 6 0.000000433 0.000001008 -0.000000701 7 6 0.000003292 -0.000000090 -0.000002433 8 6 0.000045617 0.000001592 -0.000011005 9 1 0.000001512 -0.000002545 0.000000080 10 1 -0.000000498 0.000005795 0.000000937 11 1 0.000001924 0.000004882 0.000001351 12 1 0.000004854 0.000002451 0.000000153 13 1 -0.000010728 0.000004110 -0.000009445 14 1 0.000000799 -0.000000178 0.000000598 15 1 -0.000001937 0.000001259 -0.000000313 16 1 -0.000000782 -0.000000664 -0.000000195 17 1 0.000000293 -0.000000421 0.000000051 18 1 -0.000000516 0.000000096 -0.000000280 19 1 0.000000075 0.000000057 -0.000000167 20 1 0.000000400 -0.000000408 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005546131 RMS 0.001370556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006448998 RMS 0.000860606 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-05 DEPred=-3.56D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.1852D+00 1.9328D-01 Trust test= 1.00D+00 RLast= 6.44D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00228 0.00244 0.00271 0.00356 Eigenvalues --- 0.03548 0.03646 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05888 0.06342 Eigenvalues --- 0.06576 0.07970 0.08296 0.10739 0.11196 Eigenvalues --- 0.12836 0.13898 0.14269 0.14543 0.15039 Eigenvalues --- 0.15489 0.16082 0.16597 0.17762 0.20126 Eigenvalues --- 0.20949 0.23307 0.24274 0.28987 0.29488 Eigenvalues --- 0.29965 0.31487 0.32978 0.33761 0.34286 Eigenvalues --- 0.34500 0.34699 0.34793 0.34817 0.34842 Eigenvalues --- 0.34877 0.35006 0.35064 0.35304 0.35576 Eigenvalues --- 0.37108 0.50415 0.899941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51613545D-07 EMin= 1.62582620D-03 Quartic linear search produced a step of 0.00244. Iteration 1 RMS(Cart)= 0.00149511 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27814 -0.00000 -0.00000 -0.00002 -0.00003 2.27811 R2 2.58434 0.00000 0.00000 0.00012 0.00013 2.58447 R3 2.86684 -0.00000 -0.00000 -0.00003 -0.00003 2.86681 R4 2.71823 0.00000 0.00000 0.00000 0.00000 2.71823 R5 2.87638 0.00000 -0.00000 0.00001 0.00001 2.87639 R6 2.07579 0.00000 0.00000 0.00002 0.00002 2.07581 R7 2.07698 0.00001 0.00000 0.00001 0.00002 2.07700 R8 2.89531 0.00000 0.00000 0.00000 0.00000 2.89532 R9 2.07034 -0.00000 0.00000 -0.00000 -0.00000 2.07034 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07229 0.00000 -0.00000 0.00000 0.00000 2.07229 R12 2.89933 -0.00000 -0.00000 -0.00001 -0.00001 2.89932 R13 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 R14 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 R15 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 R16 2.07327 -0.00000 -0.00000 -0.00000 -0.00000 2.07327 R17 2.06095 -0.00000 0.00000 0.00002 0.00002 2.06097 R18 2.07190 0.00001 0.00000 0.00003 0.00003 2.07193 R19 2.06935 -0.00000 -0.00000 -0.00004 -0.00004 2.06931 A1 2.09072 -0.00003 0.00001 -0.00019 -0.00018 2.09053 A2 2.15925 0.00006 0.00000 0.00034 0.00034 2.15959 A3 2.03319 -0.00005 -0.00001 -0.00014 -0.00015 2.03304 A4 2.08643 -0.00006 -0.00001 -0.00022 -0.00024 2.08620 A5 1.87892 0.00000 0.00000 0.00003 0.00003 1.87895 A6 1.90824 0.00000 -0.00000 -0.00003 -0.00003 1.90821 A7 1.93058 -0.00001 0.00000 0.00002 0.00002 1.93059 A8 1.93149 -0.00000 0.00000 -0.00001 -0.00001 1.93148 A9 1.92784 0.00001 -0.00000 0.00002 0.00002 1.92786 A10 1.88704 -0.00000 0.00000 -0.00003 -0.00003 1.88701 A11 1.94179 -0.00000 0.00000 -0.00001 -0.00001 1.94178 A12 1.93977 -0.00000 -0.00000 -0.00000 -0.00000 1.93977 A13 1.94008 0.00000 0.00000 0.00001 0.00001 1.94009 A14 1.88085 0.00000 -0.00000 -0.00000 -0.00000 1.88085 A15 1.88079 0.00000 -0.00000 0.00000 0.00000 1.88079 A16 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A17 1.96703 -0.00000 -0.00000 0.00000 0.00000 1.96703 A18 1.90897 0.00000 -0.00000 0.00001 0.00001 1.90897 A19 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A20 1.91069 -0.00000 -0.00000 -0.00001 -0.00001 1.91068 A21 1.91157 0.00000 0.00000 0.00000 0.00000 1.91157 A22 1.85275 0.00000 0.00000 0.00000 0.00000 1.85275 A23 1.96499 0.00000 0.00000 0.00001 0.00001 1.96500 A24 1.89462 0.00000 -0.00000 0.00002 0.00002 1.89464 A25 1.89463 -0.00000 -0.00000 -0.00003 -0.00003 1.89460 A26 1.92152 -0.00000 -0.00000 0.00001 0.00001 1.92153 A27 1.92365 0.00000 0.00000 -0.00001 -0.00001 1.92364 A28 1.86118 0.00000 0.00000 0.00000 0.00000 1.86118 A29 1.89770 -0.00000 0.00000 -0.00002 -0.00001 1.89769 A30 1.93247 0.00000 -0.00000 -0.00018 -0.00018 1.93229 A31 1.94013 0.00000 -0.00000 0.00022 0.00022 1.94035 A32 1.89465 0.00000 -0.00000 -0.00013 -0.00013 1.89452 A33 1.92059 0.00000 0.00000 0.00002 0.00002 1.92061 A34 1.87787 -0.00000 0.00000 0.00008 0.00008 1.87794 D1 -2.38761 -0.00645 0.00000 0.00000 0.00000 -2.38761 D2 0.76181 -0.00401 0.00006 -0.00031 -0.00026 0.76156 D3 -0.20681 0.00127 -0.00002 -0.00231 -0.00232 -0.20913 D4 1.87325 0.00127 -0.00002 -0.00258 -0.00260 1.87065 D5 -2.32362 0.00127 -0.00002 -0.00246 -0.00248 -2.32610 D6 2.92661 -0.00128 -0.00008 -0.00198 -0.00206 2.92455 D7 -1.27651 -0.00128 -0.00008 -0.00226 -0.00234 -1.27885 D8 0.80980 -0.00128 -0.00008 -0.00213 -0.00222 0.80759 D9 3.02436 0.00001 -0.00002 0.00203 0.00202 3.02638 D10 0.92514 0.00001 -0.00002 0.00204 0.00203 0.92717 D11 -1.15099 0.00001 -0.00002 0.00208 0.00207 -1.14893 D12 -3.13434 -0.00000 -0.00000 0.00016 0.00016 -3.13418 D13 1.01693 -0.00000 -0.00000 0.00013 0.00013 1.01706 D14 -0.99973 -0.00000 -0.00000 0.00013 0.00013 -0.99959 D15 -1.04987 0.00000 -0.00000 0.00014 0.00014 -1.04973 D16 3.10140 0.00000 -0.00000 0.00011 0.00011 3.10151 D17 1.08475 0.00000 -0.00000 0.00011 0.00011 1.08486 D18 1.03930 0.00000 -0.00000 0.00011 0.00011 1.03941 D19 -1.09262 0.00000 -0.00000 0.00008 0.00008 -1.09254 D20 -3.10927 0.00000 -0.00000 0.00009 0.00008 -3.10919 D21 -3.14099 0.00000 0.00000 0.00002 0.00002 -3.14097 D22 -1.01135 -0.00000 -0.00000 0.00001 0.00001 -1.01133 D23 1.01116 0.00000 0.00000 0.00002 0.00002 1.01118 D24 -1.04495 0.00000 0.00000 0.00002 0.00002 -1.04494 D25 1.08469 -0.00000 -0.00000 0.00001 0.00001 1.08470 D26 3.10720 -0.00000 -0.00000 0.00001 0.00001 3.10722 D27 1.04602 0.00000 0.00000 0.00002 0.00002 1.04604 D28 -3.10752 -0.00000 -0.00000 0.00001 0.00001 -3.10751 D29 -1.08501 0.00000 -0.00000 0.00002 0.00002 -1.08499 D30 3.14147 -0.00000 -0.00000 -0.00002 -0.00002 3.14144 D31 -1.02507 0.00000 -0.00000 0.00001 0.00001 -1.02506 D32 1.02330 0.00000 -0.00000 0.00001 0.00001 1.02331 D33 1.01279 -0.00000 -0.00000 -0.00002 -0.00002 1.01277 D34 3.12944 0.00000 -0.00000 0.00002 0.00001 3.12945 D35 -1.10537 0.00000 0.00000 0.00001 0.00001 -1.10536 D36 -1.01195 -0.00000 -0.00000 -0.00002 -0.00002 -1.01197 D37 1.10470 0.00000 -0.00000 0.00002 0.00002 1.10471 D38 -3.13012 0.00000 0.00000 0.00002 0.00002 -3.13010 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006678 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-6.018716D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.765222 -1.225960 2.826243 2 6 0 -0.029791 -0.714768 2.019327 3 8 0 1.309950 -0.987571 2.052773 4 6 0 2.255868 0.082846 1.883902 5 6 0 6.149348 0.000837 2.237226 6 6 0 4.748977 0.570721 1.988971 7 6 0 3.645871 -0.486145 2.130850 8 6 0 -0.500733 0.230572 0.930299 9 1 0 -1.589138 0.187565 0.875797 10 1 0 -0.203308 1.261392 1.156309 11 1 0 -0.065667 -0.034580 -0.038984 12 1 0 2.031390 0.883184 2.602028 13 1 0 2.187391 0.503551 0.870817 14 1 0 3.817653 -1.307945 1.423570 15 1 0 3.669466 -0.926279 3.135544 16 1 0 4.560323 1.394043 2.692421 17 1 0 4.707557 1.012287 0.983097 18 1 0 6.917660 0.774543 2.130636 19 1 0 6.232969 -0.416729 3.247675 20 1 0 6.381818 -0.801563 1.526832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205525 0.000000 3 O 2.227425 1.367642 0.000000 4 C 3.424612 2.424617 1.438427 0.000000 5 C 7.047216 6.224253 4.942747 3.910339 0.000000 6 C 5.859648 4.948740 3.776143 2.542568 1.532135 7 C 4.526438 3.684453 2.390409 1.522118 2.552619 8 C 2.405419 1.517048 2.454056 2.920622 6.781181 9 H 2.545806 2.133876 3.342293 3.976344 7.859550 10 H 3.048171 2.163358 2.855071 2.822394 6.566096 11 H 3.180925 2.168083 2.678798 3.016754 6.618822 12 H 3.509956 2.672350 2.078912 1.098470 4.227197 13 H 3.941170 2.778357 2.095320 1.099101 4.221007 14 H 4.793428 3.938223 2.605208 2.141349 2.794951 15 H 4.455551 3.869778 2.596819 2.140842 2.795771 16 H 5.936645 5.096007 4.079971 2.771904 2.161764 17 H 6.193403 5.147713 4.085018 2.772379 2.162090 18 H 7.969476 7.106159 5.878564 4.719282 1.095575 19 H 7.057417 6.389039 5.098016 4.234003 1.096523 20 H 7.276590 6.431082 5.102457 4.234754 1.096608 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.366185 4.375995 0.000000 9 H 6.446523 5.425344 1.090617 0.000000 10 H 5.069070 4.338179 1.096419 1.775477 0.000000 11 H 5.259258 4.322917 1.095032 1.790847 1.768393 12 H 2.803346 2.168783 3.103583 4.070869 2.688311 13 H 2.795801 2.166644 2.702603 3.789728 2.524137 14 H 2.171735 1.097775 4.610727 5.636487 4.779231 15 H 2.172783 1.097126 4.857157 5.830953 4.868435 16 H 1.099222 2.164877 5.483888 6.524690 5.006937 17 H 1.099308 2.165597 5.266892 6.351381 4.920228 18 H 2.182842 3.506271 7.534538 8.618861 7.203785 19 H 2.182115 2.818722 7.150662 8.196117 6.972486 20 H 2.182409 2.819527 6.985031 8.058434 6.910641 11 12 13 14 15 11 H 0.000000 12 H 3.494979 0.000000 13 H 2.488693 1.779198 0.000000 14 H 4.340587 3.062767 2.498962 0.000000 15 H 4.982367 2.498417 3.061038 1.760251 0.000000 16 H 5.558896 2.581599 3.121222 3.076082 2.524654 17 H 4.992420 3.130411 2.573452 2.523771 3.077125 18 H 7.357227 4.910158 4.902655 3.800887 3.801763 19 H 7.114843 4.445211 4.781535 3.155215 2.616058 20 H 6.679080 4.787551 4.441498 2.615728 3.156004 16 17 18 19 20 16 H 0.000000 17 H 1.757613 0.000000 18 H 2.501283 2.501584 0.000000 19 H 2.526845 3.081766 1.770793 0.000000 20 H 3.081741 2.527617 1.770823 1.769620 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4864827 0.7079195 0.6612979 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9141217485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000235 -0.000888 0.000273 Rot= 1.000000 0.000221 0.000003 0.000053 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318462944 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000751742 -0.004079327 -0.003268929 2 6 0.001068284 0.005517956 0.002433898 3 8 -0.000287283 -0.000771920 0.005199324 4 6 -0.000025107 -0.000667063 -0.004362598 5 6 -0.000000393 0.000000305 -0.000000386 6 6 0.000000527 -0.000000139 0.000000068 7 6 -0.000000793 0.000000031 -0.000000837 8 6 -0.000002797 0.000003854 0.000001946 9 1 -0.000000052 -0.000000109 0.000000781 10 1 -0.000002401 -0.000000718 -0.000001050 11 1 0.000000535 -0.000001017 0.000000351 12 1 0.000001083 -0.000001048 -0.000001240 13 1 -0.000000632 -0.000000691 -0.000000562 14 1 0.000000000 -0.000000015 0.000000063 15 1 0.000000355 -0.000000108 0.000000388 16 1 0.000000238 0.000000172 -0.000000262 17 1 0.000000021 -0.000000080 -0.000000267 18 1 0.000000140 -0.000000080 -0.000000373 19 1 0.000000036 0.000000105 -0.000000122 20 1 -0.000000020 -0.000000109 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005517956 RMS 0.001369879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006446123 RMS 0.000860162 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.44D-08 DEPred=-6.02D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.78D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00143 0.00228 0.00244 0.00270 0.00356 Eigenvalues --- 0.03548 0.03646 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05891 0.06339 Eigenvalues --- 0.06570 0.07970 0.08296 0.10737 0.11198 Eigenvalues --- 0.12836 0.13893 0.14295 0.14547 0.15043 Eigenvalues --- 0.15472 0.16081 0.16597 0.17762 0.20162 Eigenvalues --- 0.20951 0.23756 0.24350 0.29017 0.29490 Eigenvalues --- 0.30501 0.31488 0.32978 0.33750 0.34273 Eigenvalues --- 0.34484 0.34701 0.34795 0.34817 0.34841 Eigenvalues --- 0.34876 0.35006 0.35064 0.35381 0.35584 Eigenvalues --- 0.37122 0.51951 0.899951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.78771534D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07924 -0.07924 Iteration 1 RMS(Cart)= 0.00010161 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27811 0.00000 -0.00000 0.00000 0.00000 2.27811 R2 2.58447 0.00000 0.00001 -0.00001 -0.00000 2.58447 R3 2.86681 0.00000 -0.00000 0.00001 0.00001 2.86681 R4 2.71823 -0.00000 0.00000 -0.00001 -0.00001 2.71823 R5 2.87639 -0.00000 0.00000 -0.00000 -0.00000 2.87638 R6 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07580 R7 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 R8 2.89532 -0.00000 0.00000 -0.00000 -0.00000 2.89531 R9 2.07034 0.00000 -0.00000 0.00000 0.00000 2.07034 R10 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R11 2.07229 0.00000 0.00000 0.00000 0.00000 2.07229 R12 2.89932 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07723 0.00000 -0.00000 0.00000 0.00000 2.07723 R14 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07739 R15 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 R16 2.07327 0.00000 -0.00000 0.00000 0.00000 2.07327 R17 2.06097 -0.00000 0.00000 -0.00000 -0.00000 2.06097 R18 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R19 2.06931 0.00000 -0.00000 0.00000 -0.00000 2.06931 A1 2.09053 0.00001 -0.00001 0.00002 0.00000 2.09054 A2 2.15959 -0.00003 0.00003 -0.00004 -0.00002 2.15957 A3 2.03304 0.00000 -0.00001 0.00003 0.00001 2.03305 A4 2.08620 0.00001 -0.00002 0.00004 0.00002 2.08622 A5 1.87895 0.00000 0.00000 0.00000 0.00000 1.87896 A6 1.90821 0.00000 -0.00000 0.00000 0.00000 1.90822 A7 1.93059 -0.00000 0.00000 -0.00001 -0.00000 1.93059 A8 1.93148 -0.00000 -0.00000 0.00000 0.00000 1.93148 A9 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A10 1.88701 0.00000 -0.00000 0.00000 0.00000 1.88701 A11 1.94178 0.00000 -0.00000 0.00000 0.00000 1.94178 A12 1.93977 -0.00000 -0.00000 -0.00000 -0.00000 1.93977 A13 1.94009 -0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.88085 -0.00000 -0.00000 -0.00000 -0.00000 1.88085 A15 1.88079 -0.00000 0.00000 -0.00000 -0.00000 1.88079 A16 1.87774 0.00000 -0.00000 0.00000 0.00000 1.87774 A17 1.96703 0.00000 0.00000 -0.00000 -0.00000 1.96703 A18 1.90897 -0.00000 0.00000 -0.00000 -0.00000 1.90897 A19 1.90933 -0.00000 -0.00000 0.00000 -0.00000 1.90933 A20 1.91068 0.00000 -0.00000 0.00000 0.00000 1.91068 A21 1.91157 0.00000 0.00000 0.00000 0.00000 1.91157 A22 1.85275 -0.00000 0.00000 -0.00000 -0.00000 1.85275 A23 1.96500 0.00000 0.00000 -0.00000 0.00000 1.96500 A24 1.89464 -0.00000 0.00000 -0.00000 0.00000 1.89464 A25 1.89460 0.00000 -0.00000 0.00000 0.00000 1.89460 A26 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A27 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A28 1.86118 -0.00000 0.00000 -0.00000 -0.00000 1.86118 A29 1.89769 -0.00000 -0.00000 -0.00001 -0.00001 1.89768 A30 1.93229 0.00000 -0.00001 0.00002 0.00000 1.93230 A31 1.94035 -0.00000 0.00002 -0.00001 0.00001 1.94036 A32 1.89452 -0.00000 -0.00001 -0.00000 -0.00001 1.89450 A33 1.92061 0.00000 0.00000 0.00001 0.00001 1.92062 A34 1.87794 0.00000 0.00001 -0.00000 0.00000 1.87794 D1 -2.38761 -0.00645 0.00000 0.00000 -0.00000 -2.38761 D2 0.76156 -0.00400 -0.00002 -0.00002 -0.00003 0.76152 D3 -0.20913 0.00128 -0.00018 -0.00002 -0.00021 -0.20934 D4 1.87065 0.00128 -0.00021 -0.00002 -0.00023 1.87043 D5 -2.32610 0.00128 -0.00020 -0.00002 -0.00022 -2.32631 D6 2.92455 -0.00128 -0.00016 -0.00001 -0.00017 2.92438 D7 -1.27885 -0.00128 -0.00019 -0.00001 -0.00019 -1.27904 D8 0.80759 -0.00128 -0.00018 -0.00001 -0.00018 0.80741 D9 3.02638 0.00000 0.00016 -0.00003 0.00013 3.02651 D10 0.92717 0.00000 0.00016 -0.00003 0.00013 0.92730 D11 -1.14893 0.00000 0.00016 -0.00003 0.00013 -1.14880 D12 -3.13418 -0.00000 0.00001 0.00002 0.00003 -3.13415 D13 1.01706 -0.00000 0.00001 0.00002 0.00003 1.01709 D14 -0.99959 -0.00000 0.00001 0.00002 0.00003 -0.99956 D15 -1.04973 0.00000 0.00001 0.00002 0.00003 -1.04970 D16 3.10151 0.00000 0.00001 0.00002 0.00003 3.10154 D17 1.08486 0.00000 0.00001 0.00002 0.00003 1.08489 D18 1.03941 0.00000 0.00001 0.00003 0.00003 1.03944 D19 -1.09254 0.00000 0.00001 0.00003 0.00003 -1.09250 D20 -3.10919 0.00000 0.00001 0.00003 0.00003 -3.10915 D21 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D22 -1.01133 0.00000 0.00000 -0.00000 0.00000 -1.01133 D23 1.01118 -0.00000 0.00000 -0.00000 -0.00000 1.01118 D24 -1.04494 -0.00000 0.00000 -0.00000 -0.00000 -1.04494 D25 1.08470 0.00000 0.00000 -0.00000 -0.00000 1.08470 D26 3.10722 -0.00000 0.00000 -0.00000 -0.00000 3.10722 D27 1.04604 -0.00000 0.00000 -0.00000 -0.00000 1.04604 D28 -3.10751 0.00000 0.00000 -0.00000 -0.00000 -3.10751 D29 -1.08499 -0.00000 0.00000 -0.00000 -0.00000 -1.08499 D30 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14145 D31 -1.02506 0.00000 0.00000 0.00000 0.00000 -1.02506 D32 1.02331 -0.00000 0.00000 -0.00000 0.00000 1.02331 D33 1.01277 0.00000 -0.00000 0.00000 0.00000 1.01277 D34 3.12945 0.00000 0.00000 0.00000 0.00000 3.12946 D35 -1.10536 -0.00000 0.00000 0.00000 0.00000 -1.10536 D36 -1.01197 0.00000 -0.00000 0.00000 0.00000 -1.01197 D37 1.10471 0.00000 0.00000 0.00000 0.00000 1.10471 D38 -3.13010 -0.00000 0.00000 -0.00000 0.00000 -3.13010 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.084394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2055 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3676 -DE/DX = 0.0 ! ! R3 R(2,8) 1.517 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5221 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0991 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R19 R(8,11) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.7788 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.7353 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.4844 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.5302 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.6561 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3326 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.6149 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6656 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4583 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1178 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2559 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1406 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1589 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7646 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7611 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5868 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7026 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3761 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3965 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4737 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5249 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.155 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5863 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5548 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5526 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0956 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2163 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6378 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.7297 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.7122 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1737 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.5478 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.0427 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5982 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -136.8 -DE/DX = -0.0064 ! ! D2 D(8,2,3,4) 43.634 -DE/DX = -0.004 ! ! D3 D(1,2,8,9) -11.9824 -DE/DX = 0.0013 ! ! D4 D(1,2,8,10) 107.1805 -DE/DX = 0.0013 ! ! D5 D(1,2,8,11) -133.2755 -DE/DX = 0.0013 ! ! D6 D(3,2,8,9) 167.5646 -DE/DX = -0.0013 ! ! D7 D(3,2,8,10) -73.2726 -DE/DX = -0.0013 ! ! D8 D(3,2,8,11) 46.2714 -DE/DX = -0.0013 ! ! D9 D(2,3,4,7) 173.3987 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.1231 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.8287 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5755 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2731 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2725 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.1451 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7034 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.1579 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.5536 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.5978 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.1434 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9644 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9452 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9364 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8704 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1487 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0304 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9338 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0471 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1654 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9915 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7315 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6315 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0275 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3045 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3325 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9817 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2953 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471973 RMS(Int)= 0.00407739 Iteration 2 RMS(Cart)= 0.00015174 RMS(Int)= 0.00407541 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00407541 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407541 Iteration 1 RMS(Cart)= 0.00563483 RMS(Int)= 0.00156025 Iteration 2 RMS(Cart)= 0.00215718 RMS(Int)= 0.00173476 Iteration 3 RMS(Cart)= 0.00082573 RMS(Int)= 0.00187990 Iteration 4 RMS(Cart)= 0.00031607 RMS(Int)= 0.00194408 Iteration 5 RMS(Cart)= 0.00012099 RMS(Int)= 0.00196975 Iteration 6 RMS(Cart)= 0.00004631 RMS(Int)= 0.00197973 Iteration 7 RMS(Cart)= 0.00001773 RMS(Int)= 0.00198357 Iteration 8 RMS(Cart)= 0.00000679 RMS(Int)= 0.00198505 Iteration 9 RMS(Cart)= 0.00000260 RMS(Int)= 0.00198561 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00198583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.753571 -1.179730 2.859102 2 6 0 -0.028851 -0.707499 2.019313 3 8 0 1.310654 -0.982255 2.045406 4 6 0 2.257416 0.089771 1.892180 5 6 0 6.151568 -0.002372 2.235469 6 6 0 4.751302 0.573099 1.999806 7 6 0 3.647312 -0.484773 2.126576 8 6 0 -0.508843 0.215016 0.914744 9 1 0 -1.598449 0.182630 0.880255 10 1 0 -0.196582 1.247936 1.109119 11 1 0 -0.093736 -0.079460 -0.054869 12 1 0 2.035437 0.878359 2.623964 13 1 0 2.187179 0.527276 0.886345 14 1 0 3.816607 -1.294920 1.405374 15 1 0 3.672618 -0.941546 3.123785 16 1 0 4.565131 1.384848 2.717242 17 1 0 4.708172 1.031344 1.001482 18 1 0 6.920521 0.772157 2.140027 19 1 0 6.236936 -0.436743 3.238673 20 1 0 6.381565 -0.793137 1.511340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205598 0.000000 3 O 2.227583 1.367642 0.000000 4 C 3.407729 2.424628 1.438429 0.000000 5 C 7.032499 6.224268 4.942747 3.910340 0.000000 6 C 5.840756 4.948755 3.776145 2.542569 1.532138 7 C 4.515234 3.684466 2.390408 1.522121 2.552619 8 C 2.405356 1.517069 2.454062 2.936539 6.793574 9 H 2.546700 2.133874 3.343263 3.987519 7.869790 10 H 3.044050 2.163403 2.849937 2.824294 6.567415 11 H 3.183897 2.168149 2.683002 3.057377 6.652474 12 H 3.474131 2.672421 2.078924 1.098478 4.227192 13 H 3.931113 2.778322 2.095328 1.099112 4.221024 14 H 4.797200 3.938214 2.605226 2.141361 2.794957 15 H 4.440489 3.869820 2.596812 2.140856 2.795773 16 H 5.906418 5.096047 4.079971 2.771913 2.161774 17 H 6.178207 5.147712 4.085032 2.772383 2.162102 18 H 7.951014 7.106175 5.878565 4.719283 1.095579 19 H 7.040120 6.389071 5.098012 4.234010 1.096533 20 H 7.271595 6.431081 5.102464 4.234757 1.096618 6 7 8 9 10 6 C 0.000000 7 C 1.534261 0.000000 8 C 5.382817 4.385416 0.000000 9 H 6.459505 5.432932 1.090632 0.000000 10 H 5.072503 4.337397 1.096455 1.775525 0.000000 11 H 5.303010 4.349531 1.095070 1.790896 1.768453 12 H 2.803334 2.168793 3.136052 4.090194 2.722728 13 H 2.795823 2.166657 2.714194 3.801288 2.500258 14 H 2.171750 1.097785 4.607618 5.637529 4.760206 15 H 2.172795 1.097137 4.868482 5.837923 4.880923 16 H 1.099232 2.164893 5.510238 6.542902 5.027793 17 H 1.099318 2.165611 5.281208 6.364627 4.910713 18 H 2.182841 3.506273 7.550310 8.631768 7.207100 19 H 2.182127 2.818726 7.164564 8.206035 6.983071 20 H 2.182419 2.819529 6.989279 8.064181 6.899259 11 12 13 14 15 11 H 0.000000 12 H 3.553441 0.000000 13 H 2.540981 1.779214 0.000000 14 H 4.347463 3.062788 2.498965 0.000000 15 H 5.003244 2.498447 3.061063 1.760268 0.000000 16 H 5.615500 2.581585 3.121261 3.076108 2.524672 17 H 5.040643 3.130394 2.573470 2.523791 3.077148 18 H 7.398826 4.910145 4.902674 3.800895 3.801767 19 H 7.145101 4.445217 4.781559 3.155225 2.616057 20 H 6.700140 4.787552 4.441507 2.615727 3.156010 16 17 18 19 20 16 H 0.000000 17 H 1.757629 0.000000 18 H 2.501286 2.501590 0.000000 19 H 2.526859 3.081789 1.770805 0.000000 20 H 3.081761 2.527633 1.770837 1.769636 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4672219 0.7076424 0.6621875 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8808278793 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002985 -0.015741 0.001038 Rot= 0.999988 0.004770 -0.000099 0.001139 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317763490 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001279398 -0.005138593 -0.004023322 2 6 0.001389836 0.008661505 0.004646511 3 8 0.000243213 -0.001855848 0.004564030 4 6 -0.000177747 -0.000653203 -0.004592565 5 6 -0.000000804 -0.000004115 0.000002025 6 6 -0.000008596 0.000017895 0.000000022 7 6 0.000005870 -0.000000521 -0.000000675 8 6 -0.000122977 -0.001006017 -0.000646061 9 1 -0.000033651 0.000058431 -0.000095817 10 1 0.000053829 -0.000160944 0.000205587 11 1 0.000056181 0.000084607 -0.000026564 12 1 -0.000112827 -0.000042172 0.000058608 13 1 0.000007420 0.000025561 -0.000074862 14 1 -0.000005115 0.000006429 -0.000004304 15 1 -0.000020829 0.000016762 -0.000007080 16 1 0.000002503 -0.000010554 -0.000006838 17 1 0.000002957 -0.000003005 0.000005258 18 1 0.000000517 -0.000001678 -0.000000053 19 1 -0.000001099 0.000003070 -0.000005990 20 1 0.000000716 0.000002391 0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661505 RMS 0.001780554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007273058 RMS 0.000994005 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.00228 0.00244 0.00270 0.00356 Eigenvalues --- 0.03548 0.03647 0.04019 0.04158 0.04622 Eigenvalues --- 0.05210 0.05421 0.05471 0.05891 0.06339 Eigenvalues --- 0.06570 0.07970 0.08296 0.10737 0.11197 Eigenvalues --- 0.12836 0.13893 0.14293 0.14547 0.15043 Eigenvalues --- 0.15472 0.16081 0.16597 0.17762 0.20165 Eigenvalues --- 0.20951 0.23763 0.24357 0.29018 0.29490 Eigenvalues --- 0.30498 0.31489 0.32977 0.33758 0.34273 Eigenvalues --- 0.34484 0.34701 0.34794 0.34817 0.34841 Eigenvalues --- 0.34876 0.35006 0.35065 0.35381 0.35584 Eigenvalues --- 0.37122 0.51949 0.899951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.14689673D-05 EMin= 1.42935767D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00887752 RMS(Int)= 0.00006930 Iteration 2 RMS(Cart)= 0.00011681 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001578 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27825 -0.00002 0.00000 -0.00052 -0.00052 2.27773 R2 2.58447 0.00044 0.00000 0.00195 0.00195 2.58642 R3 2.86685 -0.00020 0.00000 -0.00023 -0.00023 2.86661 R4 2.71824 -0.00019 0.00000 0.00006 0.00006 2.71830 R5 2.87639 -0.00003 0.00000 -0.00012 -0.00012 2.87627 R6 2.07582 0.00003 0.00000 0.00007 0.00007 2.07589 R7 2.07702 0.00008 0.00000 0.00028 0.00028 2.07730 R8 2.89532 -0.00000 0.00000 0.00000 0.00000 2.89532 R9 2.07034 -0.00000 0.00000 0.00000 0.00000 2.07034 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07231 -0.00000 0.00000 -0.00001 -0.00001 2.07230 R12 2.89933 -0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07725 -0.00001 0.00000 -0.00004 -0.00004 2.07721 R14 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R15 2.07451 -0.00000 0.00000 0.00002 0.00002 2.07454 R16 2.07329 -0.00001 0.00000 -0.00004 -0.00004 2.07325 R17 2.06100 0.00003 0.00000 0.00013 0.00013 2.06112 R18 2.07200 -0.00010 0.00000 0.00005 0.00005 2.07205 R19 2.06938 0.00002 0.00000 -0.00030 -0.00030 2.06909 A1 2.09068 0.00068 0.00000 0.00270 0.00261 2.09330 A2 2.15936 -0.00001 0.00000 0.00076 0.00067 2.16003 A3 2.03302 -0.00061 0.00000 -0.00310 -0.00319 2.02983 A4 2.08621 -0.00071 0.00000 -0.00512 -0.00512 2.08109 A5 1.87895 0.00008 0.00000 0.00052 0.00052 1.87947 A6 1.90822 -0.00013 0.00000 -0.00072 -0.00072 1.90750 A7 1.93059 0.00001 0.00000 -0.00003 -0.00003 1.93056 A8 1.93148 0.00005 0.00000 0.00010 0.00010 1.93158 A9 1.92786 -0.00002 0.00000 -0.00006 -0.00006 1.92781 A10 1.88701 0.00002 0.00000 0.00017 0.00017 1.88718 A11 1.94177 0.00000 0.00000 0.00003 0.00003 1.94180 A12 1.93977 -0.00000 0.00000 -0.00001 -0.00001 1.93976 A13 1.94009 0.00000 0.00000 0.00001 0.00001 1.94010 A14 1.88085 -0.00000 0.00000 -0.00001 -0.00001 1.88084 A15 1.88079 -0.00000 0.00000 -0.00001 -0.00001 1.88078 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96702 -0.00000 0.00000 -0.00000 -0.00000 1.96702 A18 1.90897 0.00000 0.00000 -0.00001 -0.00001 1.90896 A19 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A20 1.91068 0.00000 0.00000 -0.00003 -0.00003 1.91065 A21 1.91157 0.00000 0.00000 0.00002 0.00002 1.91159 A22 1.85275 0.00000 0.00000 0.00002 0.00002 1.85277 A23 1.96499 0.00001 0.00000 0.00009 0.00009 1.96509 A24 1.89464 -0.00000 0.00000 -0.00006 -0.00006 1.89458 A25 1.89460 -0.00002 0.00000 -0.00017 -0.00017 1.89443 A26 1.92153 -0.00000 0.00000 -0.00002 -0.00002 1.92152 A27 1.92364 0.00001 0.00000 0.00005 0.00005 1.92368 A28 1.86118 0.00001 0.00000 0.00011 0.00011 1.86129 A29 1.89765 0.00023 0.00000 0.00178 0.00178 1.89943 A30 1.93229 -0.00044 0.00000 -0.00176 -0.00176 1.93053 A31 1.94037 0.00012 0.00000 -0.00052 -0.00052 1.93986 A32 1.89453 0.00006 0.00000 -0.00111 -0.00111 1.89342 A33 1.92061 -0.00005 0.00000 0.00120 0.00120 1.92181 A34 1.87794 0.00008 0.00000 0.00038 0.00037 1.87832 D1 -2.32478 -0.00727 0.00000 0.00000 0.00000 -2.32478 D2 0.80050 -0.00361 0.00000 0.02356 0.02358 0.82408 D3 -0.22179 0.00194 0.00000 -0.00434 -0.00435 -0.22614 D4 1.85798 0.00189 0.00000 -0.00565 -0.00566 1.85232 D5 -2.33875 0.00178 0.00000 -0.00668 -0.00669 -2.34544 D6 2.93683 -0.00189 0.00000 -0.02895 -0.02895 2.90788 D7 -1.26659 -0.00194 0.00000 -0.03026 -0.03025 -1.29684 D8 0.81986 -0.00206 0.00000 -0.03129 -0.03128 0.78858 D9 3.02651 -0.00002 0.00000 -0.00384 -0.00384 3.02267 D10 0.92730 -0.00005 0.00000 -0.00386 -0.00386 0.92344 D11 -1.14880 0.00001 0.00000 -0.00360 -0.00360 -1.15240 D12 -3.13415 0.00004 0.00000 -0.00027 -0.00027 -3.13442 D13 1.01709 0.00004 0.00000 -0.00027 -0.00027 1.01682 D14 -0.99957 0.00004 0.00000 -0.00027 -0.00027 -0.99983 D15 -1.04970 -0.00004 0.00000 -0.00076 -0.00076 -1.05046 D16 3.10154 -0.00004 0.00000 -0.00076 -0.00076 3.10078 D17 1.08489 -0.00004 0.00000 -0.00076 -0.00076 1.08413 D18 1.03944 0.00000 0.00000 -0.00052 -0.00052 1.03892 D19 -1.09250 -0.00000 0.00000 -0.00052 -0.00052 -1.09302 D20 -3.10915 0.00000 0.00000 -0.00052 -0.00052 -3.10967 D21 -3.14097 0.00000 0.00000 0.00006 0.00006 -3.14091 D22 -1.01134 -0.00000 0.00000 0.00002 0.00002 -1.01132 D23 1.01118 0.00000 0.00000 0.00004 0.00004 1.01122 D24 -1.04494 0.00000 0.00000 0.00006 0.00006 -1.04488 D25 1.08470 -0.00000 0.00000 0.00001 0.00001 1.08471 D26 3.10722 -0.00000 0.00000 0.00003 0.00003 3.10725 D27 1.04604 0.00000 0.00000 0.00005 0.00005 1.04609 D28 -3.10751 -0.00000 0.00000 0.00001 0.00001 -3.10750 D29 -1.08499 -0.00000 0.00000 0.00003 0.00003 -1.08496 D30 3.14145 -0.00001 0.00000 -0.00007 -0.00007 3.14138 D31 -1.02506 -0.00000 0.00000 -0.00009 -0.00009 -1.02515 D32 1.02331 0.00001 0.00000 0.00005 0.00005 1.02337 D33 1.01277 -0.00000 0.00000 -0.00004 -0.00004 1.01274 D34 3.12946 -0.00000 0.00000 -0.00006 -0.00006 3.12939 D35 -1.10536 0.00001 0.00000 0.00009 0.00009 -1.10527 D36 -1.01197 -0.00001 0.00000 -0.00005 -0.00005 -1.01202 D37 1.10471 -0.00000 0.00000 -0.00008 -0.00008 1.10463 D38 -3.13010 0.00001 0.00000 0.00007 0.00007 -3.13004 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.032781 0.001800 NO RMS Displacement 0.008882 0.001200 NO Predicted change in Energy=-3.576273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.756067 -1.168357 2.865728 2 6 0 -0.029289 -0.696599 2.027848 3 8 0 1.309521 -0.980317 2.046818 4 6 0 2.257055 0.091504 1.896655 5 6 0 6.151785 -0.004080 2.232222 6 6 0 4.751412 0.573127 2.001485 7 6 0 3.647062 -0.484626 2.126023 8 6 0 -0.508165 0.211422 0.911022 9 1 0 -1.596877 0.166352 0.863063 10 1 0 -0.211323 1.249298 1.103297 11 1 0 -0.076389 -0.084024 -0.050808 12 1 0 2.036448 0.876701 2.632542 13 1 0 2.185310 0.533665 0.892801 14 1 0 3.814523 -1.291897 1.401157 15 1 0 3.673882 -0.945428 3.121316 16 1 0 4.567026 1.382024 2.722561 17 1 0 4.706700 1.035449 1.005124 18 1 0 6.921019 0.770386 2.138553 19 1 0 6.238729 -0.442598 3.233474 20 1 0 6.380021 -0.792001 1.504450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205324 0.000000 3 O 2.229939 1.368674 0.000000 4 C 3.406649 2.421918 1.438461 0.000000 5 C 7.033867 6.223104 4.943170 3.910327 0.000000 6 C 5.840549 4.946514 3.776487 2.542591 1.532139 7 C 4.516879 3.683765 2.390832 1.522056 2.552614 8 C 2.405436 1.516945 2.452398 2.938076 6.793153 9 H 2.549329 2.135120 3.341149 3.990828 7.870540 10 H 3.041046 2.162046 2.859087 2.839506 6.582899 11 H 3.184952 2.167551 2.669105 3.044402 6.633910 12 H 3.469118 2.666120 2.078464 1.098513 4.227532 13 H 3.929506 2.776028 2.095448 1.099262 4.220917 14 H 4.801096 3.939799 2.605570 2.141267 2.794983 15 H 4.442913 3.869246 2.597300 2.140659 2.795823 16 H 5.904258 5.092093 4.080272 2.771918 2.161753 17 H 6.177413 5.145439 4.085249 2.772475 2.162096 18 H 7.951425 7.104300 5.878969 4.719317 1.095579 19 H 7.041956 6.387965 5.098469 4.233920 1.096523 20 H 7.274509 6.431353 5.102900 4.234767 1.096614 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.383594 4.384817 0.000000 9 H 6.462371 5.433022 1.090699 0.000000 10 H 5.088486 4.351964 1.096481 1.774892 0.000000 11 H 5.286910 4.331647 1.094913 1.791572 1.768590 12 H 2.803822 2.168836 3.143450 4.103255 2.744065 13 H 2.795642 2.166673 2.712744 3.800097 2.510038 14 H 2.171743 1.097798 4.602807 5.630212 4.770097 15 H 2.172810 1.097117 4.869622 5.840947 4.897350 16 H 1.099210 2.164850 5.514485 6.552044 5.047004 17 H 1.099307 2.165612 5.280406 6.364793 4.923649 18 H 2.182863 3.506281 7.550632 8.634018 7.222978 19 H 2.182110 2.818679 7.165340 8.208921 7.000238 20 H 2.182426 2.819556 6.986137 8.059821 6.911848 11 12 13 14 15 11 H 0.000000 12 H 3.547878 0.000000 13 H 2.527295 1.779475 0.000000 14 H 4.325085 3.062789 2.499087 0.000000 15 H 4.986875 2.498048 3.061019 1.760332 0.000000 16 H 5.603764 2.582108 3.120946 3.076072 2.524627 17 H 5.024555 3.131123 2.573288 2.523760 3.077150 18 H 7.381534 4.910637 4.902537 3.800932 3.801807 19 H 7.127117 4.445316 4.781427 3.155229 2.616077 20 H 6.678720 4.787879 4.441520 2.615788 3.156103 16 17 18 19 20 16 H 0.000000 17 H 1.757615 0.000000 18 H 2.501289 2.501625 0.000000 19 H 2.526830 3.081766 1.770791 0.000000 20 H 3.081741 2.527628 1.770824 1.769624 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4687063 0.7074724 0.6623195 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8733274950 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001224 -0.002595 0.002394 Rot= 0.999999 0.001423 -0.000129 0.000507 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.317799225 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000811120 -0.004304905 -0.003129635 2 6 0.001105925 0.005903192 0.002229126 3 8 -0.000274584 -0.001041272 0.005363764 4 6 -0.000066563 -0.000568346 -0.004436348 5 6 0.000000174 -0.000000724 -0.000001054 6 6 0.000000506 0.000001323 -0.000000775 7 6 0.000003043 -0.000000279 -0.000003944 8 6 0.000041584 -0.000005488 -0.000013203 9 1 0.000002378 -0.000001995 0.000002239 10 1 0.000001738 0.000006343 -0.000000270 11 1 0.000002161 0.000007163 0.000001286 12 1 0.000005432 0.000001772 -0.000001552 13 1 -0.000009331 0.000003228 -0.000009162 14 1 0.000001233 -0.000000311 0.000000758 15 1 -0.000002119 0.000001692 0.000000067 16 1 -0.000000851 -0.000000749 -0.000000335 17 1 0.000000205 -0.000000512 -0.000000089 18 1 -0.000000438 0.000000107 -0.000000469 19 1 0.000000168 0.000000128 -0.000000134 20 1 0.000000461 -0.000000367 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005903192 RMS 0.001414008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006572524 RMS 0.000876960 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-05 DEPred=-3.58D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 1.1852D+00 1.7715D-01 Trust test= 9.99D-01 RLast= 5.91D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00228 0.00244 0.00270 0.00357 Eigenvalues --- 0.03551 0.03668 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05894 0.06333 Eigenvalues --- 0.06572 0.07970 0.08296 0.10738 0.11200 Eigenvalues --- 0.12837 0.13897 0.14295 0.14548 0.15043 Eigenvalues --- 0.15475 0.16083 0.16597 0.17762 0.20161 Eigenvalues --- 0.20951 0.23765 0.24347 0.29017 0.29488 Eigenvalues --- 0.30455 0.31488 0.32960 0.33733 0.34270 Eigenvalues --- 0.34485 0.34699 0.34794 0.34811 0.34839 Eigenvalues --- 0.34873 0.35006 0.35063 0.35378 0.35584 Eigenvalues --- 0.37123 0.51907 0.899951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29756352D-07 EMin= 1.42272147D-03 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00138918 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27773 -0.00000 -0.00000 -0.00002 -0.00002 2.27771 R2 2.58642 0.00001 0.00000 0.00014 0.00014 2.58656 R3 2.86661 -0.00000 -0.00000 -0.00004 -0.00004 2.86657 R4 2.71830 -0.00000 0.00000 -0.00001 -0.00001 2.71828 R5 2.87627 0.00000 -0.00000 0.00001 0.00001 2.87627 R6 2.07589 -0.00000 0.00000 0.00001 0.00001 2.07590 R7 2.07730 0.00001 0.00000 0.00002 0.00002 2.07732 R8 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R9 2.07034 -0.00000 0.00000 -0.00000 -0.00000 2.07034 R10 2.07213 0.00000 -0.00000 0.00000 0.00000 2.07213 R11 2.07230 0.00000 -0.00000 0.00000 0.00000 2.07230 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07721 -0.00000 -0.00000 -0.00000 -0.00000 2.07720 R14 2.07739 -0.00000 -0.00000 -0.00000 -0.00000 2.07739 R15 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 R16 2.07325 -0.00000 -0.00000 0.00000 0.00000 2.07325 R17 2.06112 -0.00000 0.00000 0.00001 0.00001 2.06113 R18 2.07205 0.00001 0.00000 0.00003 0.00003 2.07208 R19 2.06909 -0.00000 -0.00000 -0.00004 -0.00004 2.06905 A1 2.09330 -0.00004 0.00000 -0.00022 -0.00021 2.09308 A2 2.16003 0.00007 0.00000 0.00035 0.00035 2.16038 A3 2.02983 -0.00005 -0.00000 -0.00013 -0.00014 2.02970 A4 2.08109 -0.00004 -0.00000 -0.00014 -0.00014 2.08095 A5 1.87947 0.00000 0.00000 0.00004 0.00004 1.87950 A6 1.90750 0.00000 -0.00000 -0.00000 -0.00001 1.90750 A7 1.93056 -0.00001 -0.00000 0.00000 0.00000 1.93056 A8 1.93158 -0.00000 0.00000 -0.00001 -0.00001 1.93157 A9 1.92781 0.00000 -0.00000 0.00000 0.00000 1.92781 A10 1.88718 -0.00000 0.00000 -0.00003 -0.00003 1.88716 A11 1.94180 -0.00000 0.00000 -0.00000 -0.00000 1.94180 A12 1.93976 -0.00000 -0.00000 0.00000 0.00000 1.93976 A13 1.94010 0.00000 0.00000 0.00001 0.00001 1.94011 A14 1.88084 0.00000 -0.00000 -0.00000 -0.00000 1.88084 A15 1.88078 -0.00000 -0.00000 0.00000 0.00000 1.88078 A16 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A17 1.96702 0.00000 -0.00000 0.00000 0.00000 1.96703 A18 1.90896 0.00000 -0.00000 0.00001 0.00001 1.90897 A19 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A20 1.91065 -0.00000 -0.00000 -0.00001 -0.00001 1.91064 A21 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A22 1.85277 0.00000 0.00000 0.00000 0.00000 1.85278 A23 1.96509 0.00000 0.00000 0.00001 0.00001 1.96510 A24 1.89458 0.00000 -0.00000 0.00002 0.00002 1.89460 A25 1.89443 -0.00000 -0.00000 -0.00003 -0.00003 1.89441 A26 1.92152 -0.00000 -0.00000 0.00001 0.00001 1.92152 A27 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 A28 1.86129 0.00000 0.00000 0.00000 0.00000 1.86129 A29 1.89943 -0.00000 0.00000 -0.00001 -0.00001 1.89941 A30 1.93053 0.00000 -0.00000 -0.00018 -0.00018 1.93035 A31 1.93986 0.00001 -0.00000 0.00022 0.00022 1.94008 A32 1.89342 0.00000 -0.00000 -0.00013 -0.00013 1.89329 A33 1.92181 0.00000 0.00000 0.00005 0.00005 1.92186 A34 1.87832 -0.00001 0.00000 0.00005 0.00005 1.87836 D1 -2.32478 -0.00657 0.00000 0.00000 0.00000 -2.32478 D2 0.82408 -0.00408 0.00002 -0.00026 -0.00024 0.82384 D3 -0.22614 0.00130 -0.00000 -0.00229 -0.00229 -0.22843 D4 1.85232 0.00130 -0.00001 -0.00256 -0.00256 1.84976 D5 -2.34544 0.00130 -0.00001 -0.00247 -0.00248 -2.34792 D6 2.90788 -0.00130 -0.00003 -0.00202 -0.00204 2.90584 D7 -1.29684 -0.00130 -0.00003 -0.00229 -0.00232 -1.29916 D8 0.78858 -0.00130 -0.00003 -0.00220 -0.00223 0.78635 D9 3.02267 0.00001 -0.00000 0.00184 0.00183 3.02450 D10 0.92344 0.00000 -0.00000 0.00183 0.00183 0.92527 D11 -1.15240 0.00001 -0.00000 0.00186 0.00186 -1.15054 D12 -3.13442 -0.00000 -0.00000 0.00012 0.00012 -3.13430 D13 1.01682 -0.00000 -0.00000 0.00009 0.00009 1.01691 D14 -0.99983 -0.00000 -0.00000 0.00009 0.00009 -0.99974 D15 -1.05046 0.00000 -0.00000 0.00014 0.00013 -1.05033 D16 3.10078 0.00000 -0.00000 0.00010 0.00010 3.10088 D17 1.08413 0.00000 -0.00000 0.00010 0.00010 1.08423 D18 1.03892 0.00000 -0.00000 0.00010 0.00010 1.03902 D19 -1.09302 0.00000 -0.00000 0.00007 0.00007 -1.09295 D20 -3.10967 0.00000 -0.00000 0.00007 0.00007 -3.10961 D21 -3.14091 0.00000 0.00000 0.00002 0.00002 -3.14089 D22 -1.01132 -0.00000 0.00000 0.00001 0.00001 -1.01131 D23 1.01122 0.00000 0.00000 0.00002 0.00002 1.01124 D24 -1.04488 0.00000 0.00000 0.00002 0.00002 -1.04486 D25 1.08471 -0.00000 0.00000 0.00001 0.00001 1.08472 D26 3.10725 -0.00000 0.00000 0.00002 0.00002 3.10726 D27 1.04609 0.00000 0.00000 0.00002 0.00002 1.04612 D28 -3.10750 -0.00000 0.00000 0.00001 0.00001 -3.10749 D29 -1.08496 0.00000 0.00000 0.00002 0.00002 -1.08494 D30 3.14138 -0.00000 -0.00000 -0.00001 -0.00001 3.14137 D31 -1.02515 0.00000 -0.00000 0.00003 0.00003 -1.02513 D32 1.02337 0.00000 0.00000 0.00003 0.00003 1.02340 D33 1.01274 -0.00000 -0.00000 -0.00001 -0.00001 1.01273 D34 3.12939 0.00000 -0.00000 0.00003 0.00003 3.12942 D35 -1.10527 0.00000 0.00000 0.00003 0.00003 -1.10524 D36 -1.01202 -0.00000 -0.00000 -0.00001 -0.00001 -1.01204 D37 1.10463 0.00000 -0.00000 0.00003 0.00003 1.10466 D38 -3.13004 0.00000 0.00000 0.00003 0.00003 -3.13001 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006286 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-4.804120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.756908 -1.167211 2.866055 2 6 0 -0.029651 -0.696212 2.028180 3 8 0 1.309197 -0.980020 2.048473 4 6 0 2.256761 0.091718 1.897983 5 6 0 6.151681 -0.004246 2.231334 6 6 0 4.751219 0.573133 2.001567 7 6 0 3.646863 -0.484580 2.126369 8 6 0 -0.507340 0.211004 0.910223 9 1 0 -1.595890 0.164437 0.859928 10 1 0 -0.212475 1.249307 1.103318 11 1 0 -0.073063 -0.083669 -0.050693 12 1 0 2.036682 0.876776 2.634182 13 1 0 2.184444 0.534140 0.894273 14 1 0 3.813872 -1.291641 1.401164 15 1 0 3.674196 -0.945685 3.121508 16 1 0 4.567280 1.381797 2.723017 17 1 0 4.705987 1.035791 1.005386 18 1 0 6.920911 0.770206 2.137516 19 1 0 6.239147 -0.443119 3.232386 20 1 0 6.379473 -0.791927 1.503163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205312 0.000000 3 O 2.229859 1.368749 0.000000 4 C 3.406503 2.421872 1.438453 0.000000 5 C 7.034483 6.223260 4.943200 3.910337 0.000000 6 C 5.840856 4.946581 3.776506 2.542599 1.532141 7 C 4.517335 3.683909 2.390859 1.522059 2.552617 8 C 2.405627 1.516923 2.452338 2.937713 6.792219 9 H 2.549848 2.135096 3.340951 3.990710 7.869820 10 H 3.040264 2.161906 2.859843 2.840533 6.583790 11 H 3.185769 2.167673 2.668443 3.042397 6.630339 12 H 3.469263 2.666695 2.078456 1.098518 4.227494 13 H 3.928622 2.775199 2.095451 1.099272 4.220967 14 H 4.801397 3.939588 2.605669 2.141285 2.794981 15 H 4.443986 3.869895 2.597268 2.140640 2.795827 16 H 5.904649 5.092416 4.080232 2.771910 2.161757 17 H 6.177259 5.145116 4.085304 2.772492 2.162096 18 H 7.951934 7.104410 5.878992 4.719324 1.095579 19 H 7.042960 6.388427 5.098462 4.233920 1.096524 20 H 7.275042 6.431304 5.102983 4.234792 1.096614 6 7 8 9 10 6 C 0.000000 7 C 1.534254 0.000000 8 C 5.382807 4.384091 0.000000 9 H 6.461901 5.432454 1.090705 0.000000 10 H 5.089432 4.352871 1.096496 1.774829 0.000000 11 H 5.283641 4.328762 1.094892 1.791588 1.768616 12 H 2.803768 2.168836 3.144414 4.104995 2.746093 13 H 2.795702 2.166683 2.711158 3.798524 2.510057 14 H 2.171747 1.097798 4.601287 5.628376 4.770387 15 H 2.172799 1.097118 4.869595 5.841312 4.898703 16 H 1.099209 2.164838 5.514413 6.552689 5.048468 17 H 1.099306 2.165612 5.279026 6.363495 4.924068 18 H 2.182861 3.506280 7.549693 8.633370 7.223870 19 H 2.182112 2.818675 7.164873 8.208866 7.001475 20 H 2.182431 2.819575 6.984672 8.058213 6.912328 11 12 13 14 15 11 H 0.000000 12 H 3.547116 0.000000 13 H 2.524082 1.779471 0.000000 14 H 4.321499 3.062804 2.499089 0.000000 15 H 4.984765 2.498060 3.061015 1.760335 0.000000 16 H 5.601236 2.582027 3.121015 3.076067 2.524592 17 H 5.020739 3.131047 2.573360 2.523777 3.077143 18 H 7.377875 4.910573 4.902601 3.800936 3.801799 19 H 7.124030 4.445299 4.781466 3.155205 2.616073 20 H 6.674677 4.787860 4.441561 2.615803 3.156137 16 17 18 19 20 16 H 0.000000 17 H 1.757616 0.000000 18 H 2.501286 2.501627 0.000000 19 H 2.526839 3.081766 1.770791 0.000000 20 H 3.081747 2.527625 1.770825 1.769624 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4689968 0.7074835 0.6623415 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8759676668 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000218 -0.000800 0.000246 Rot= 1.000000 0.000203 0.000003 0.000050 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317799278 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000861343 -0.004285167 -0.003156942 2 6 0.001211906 0.005870979 0.002258329 3 8 -0.000293786 -0.001009024 0.005348717 4 6 -0.000055466 -0.000577508 -0.004447669 5 6 -0.000000478 0.000000176 -0.000000511 6 6 0.000000534 0.000000033 -0.000000268 7 6 0.000000143 -0.000000405 -0.000000370 8 6 0.000000788 0.000001427 0.000001097 9 1 -0.000000420 0.000000355 0.000000799 10 1 -0.000001320 0.000000604 -0.000000506 11 1 -0.000000364 -0.000001399 0.000000631 12 1 0.000000574 -0.000000411 -0.000000548 13 1 -0.000001238 0.000000300 -0.000001130 14 1 0.000000144 -0.000000010 0.000000142 15 1 0.000000004 0.000000076 0.000000151 16 1 0.000000108 0.000000086 -0.000000386 17 1 0.000000049 -0.000000143 -0.000000431 18 1 0.000000063 0.000000008 -0.000000570 19 1 0.000000055 0.000000212 -0.000000265 20 1 0.000000046 -0.000000190 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870979 RMS 0.001413858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006571218 RMS 0.000876735 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-08 DEPred=-4.80D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.57D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00134 0.00228 0.00243 0.00269 0.00343 Eigenvalues --- 0.03551 0.03669 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05886 0.06333 Eigenvalues --- 0.06568 0.07970 0.08296 0.10736 0.11203 Eigenvalues --- 0.12833 0.13894 0.14329 0.14552 0.15045 Eigenvalues --- 0.15458 0.16083 0.16597 0.17762 0.20171 Eigenvalues --- 0.20959 0.24047 0.24502 0.29036 0.29481 Eigenvalues --- 0.30678 0.31481 0.32984 0.33747 0.34264 Eigenvalues --- 0.34478 0.34698 0.34794 0.34813 0.34841 Eigenvalues --- 0.34875 0.35004 0.35069 0.35402 0.35589 Eigenvalues --- 0.37137 0.52272 0.899951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.01127776D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00583 -0.00583 Iteration 1 RMS(Cart)= 0.00017381 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27771 -0.00000 -0.00000 -0.00000 -0.00000 2.27771 R2 2.58656 0.00000 0.00000 0.00000 0.00000 2.58656 R3 2.86657 0.00000 -0.00000 0.00000 0.00000 2.86657 R4 2.71828 -0.00000 -0.00000 -0.00001 -0.00001 2.71828 R5 2.87627 0.00000 0.00000 0.00000 0.00000 2.87627 R6 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 R7 2.07732 0.00000 0.00000 0.00000 0.00000 2.07733 R8 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89532 R9 2.07034 0.00000 -0.00000 0.00000 0.00000 2.07034 R10 2.07213 -0.00000 0.00000 -0.00000 -0.00000 2.07213 R11 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R12 2.89932 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07720 0.00000 -0.00000 -0.00000 -0.00000 2.07720 R14 2.07739 0.00000 -0.00000 0.00000 0.00000 2.07739 R15 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 R16 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R17 2.06113 0.00000 0.00000 0.00000 0.00000 2.06114 R18 2.07208 0.00000 0.00000 -0.00000 -0.00000 2.07208 R19 2.06905 -0.00000 -0.00000 0.00000 0.00000 2.06905 A1 2.09308 0.00001 -0.00000 0.00000 0.00000 2.09309 A2 2.16038 -0.00003 0.00000 -0.00001 -0.00000 2.16038 A3 2.02970 -0.00000 -0.00000 0.00000 0.00000 2.02970 A4 2.08095 -0.00000 -0.00000 -0.00001 -0.00001 2.08094 A5 1.87950 0.00000 0.00000 0.00000 0.00000 1.87951 A6 1.90750 0.00000 -0.00000 -0.00001 -0.00001 1.90749 A7 1.93056 -0.00000 0.00000 0.00000 0.00000 1.93056 A8 1.93157 -0.00000 -0.00000 0.00000 0.00000 1.93158 A9 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A10 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A11 1.94180 -0.00000 -0.00000 -0.00000 -0.00000 1.94180 A12 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A13 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A14 1.88084 0.00000 -0.00000 -0.00000 -0.00000 1.88084 A15 1.88078 -0.00000 0.00000 -0.00000 -0.00000 1.88078 A16 1.87774 0.00000 -0.00000 0.00000 0.00000 1.87774 A17 1.96703 -0.00000 0.00000 0.00000 0.00000 1.96703 A18 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A19 1.90933 -0.00000 -0.00000 -0.00000 -0.00000 1.90933 A20 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A21 1.91159 0.00000 0.00000 0.00000 0.00000 1.91159 A22 1.85278 0.00000 0.00000 0.00000 0.00000 1.85278 A23 1.96510 -0.00000 0.00000 -0.00000 -0.00000 1.96510 A24 1.89460 0.00000 0.00000 0.00000 0.00000 1.89460 A25 1.89441 -0.00000 -0.00000 -0.00000 -0.00000 1.89440 A26 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A27 1.92367 0.00000 -0.00000 0.00000 0.00000 1.92367 A28 1.86129 -0.00000 0.00000 0.00000 0.00000 1.86129 A29 1.89941 -0.00000 -0.00000 -0.00001 -0.00001 1.89941 A30 1.93035 0.00000 -0.00000 0.00003 0.00003 1.93037 A31 1.94008 -0.00000 0.00000 -0.00002 -0.00002 1.94006 A32 1.89329 -0.00000 -0.00000 -0.00000 -0.00000 1.89329 A33 1.92186 0.00000 0.00000 -0.00001 -0.00001 1.92185 A34 1.87836 0.00000 0.00000 0.00001 0.00001 1.87837 D1 -2.32478 -0.00657 0.00000 0.00000 -0.00000 -2.32478 D2 0.82384 -0.00407 -0.00000 -0.00000 0.00000 0.82384 D3 -0.22843 0.00130 -0.00001 0.00010 0.00009 -0.22834 D4 1.84976 0.00130 -0.00001 0.00011 0.00009 1.84985 D5 -2.34792 0.00130 -0.00001 0.00012 0.00011 -2.34781 D6 2.90584 -0.00130 -0.00001 0.00009 0.00008 2.90592 D7 -1.29916 -0.00130 -0.00001 0.00010 0.00009 -1.29907 D8 0.78635 -0.00130 -0.00001 0.00012 0.00011 0.78645 D9 3.02450 0.00000 0.00001 0.00027 0.00028 3.02478 D10 0.92527 0.00000 0.00001 0.00027 0.00028 0.92555 D11 -1.15054 0.00000 0.00001 0.00027 0.00028 -1.15026 D12 -3.13430 -0.00000 0.00000 0.00003 0.00003 -3.13426 D13 1.01691 -0.00000 0.00000 0.00003 0.00003 1.01695 D14 -0.99974 -0.00000 0.00000 0.00003 0.00003 -0.99971 D15 -1.05033 0.00000 0.00000 0.00003 0.00003 -1.05030 D16 3.10088 0.00000 0.00000 0.00003 0.00003 3.10091 D17 1.08423 0.00000 0.00000 0.00002 0.00003 1.08425 D18 1.03902 0.00000 0.00000 0.00003 0.00003 1.03905 D19 -1.09295 0.00000 0.00000 0.00003 0.00003 -1.09293 D20 -3.10961 0.00000 0.00000 0.00003 0.00003 -3.10958 D21 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D22 -1.01131 0.00000 0.00000 -0.00000 -0.00000 -1.01131 D23 1.01124 -0.00000 0.00000 -0.00000 -0.00000 1.01124 D24 -1.04486 0.00000 0.00000 -0.00000 -0.00000 -1.04486 D25 1.08472 -0.00000 0.00000 -0.00000 -0.00000 1.08472 D26 3.10726 -0.00000 0.00000 -0.00000 -0.00000 3.10726 D27 1.04612 0.00000 0.00000 -0.00000 -0.00000 1.04612 D28 -3.10749 -0.00000 0.00000 -0.00000 -0.00000 -3.10749 D29 -1.08494 -0.00000 0.00000 -0.00000 -0.00000 -1.08494 D30 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D31 -1.02513 0.00000 0.00000 -0.00000 -0.00000 -1.02513 D32 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02339 D33 1.01273 -0.00000 -0.00000 -0.00000 -0.00000 1.01272 D34 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D35 -1.10524 0.00000 0.00000 -0.00000 -0.00000 -1.10525 D36 -1.01204 -0.00000 -0.00000 -0.00000 -0.00000 -1.01204 D37 1.10466 0.00000 0.00000 -0.00000 -0.00000 1.10466 D38 -3.13001 -0.00000 0.00000 -0.00000 -0.00000 -3.13001 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-6.605380D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2053 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3687 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5169 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4385 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5221 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0993 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0965 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0949 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9248 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.7808 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.293 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.2295 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.6876 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2915 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.6129 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6711 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4553 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1262 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2568 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1399 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1599 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.764 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7605 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5866 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7022 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.376 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3967 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4715 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5263 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1564 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5918 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5525 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5414 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0952 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2181 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6441 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.8284 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.6007 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1582 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.4776 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1144 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.6224 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -133.2 -DE/DX = -0.0066 ! ! D2 D(8,2,3,4) 47.2025 -DE/DX = -0.0041 ! ! D3 D(1,2,8,9) -13.088 -DE/DX = 0.0013 ! ! D4 D(1,2,8,10) 105.9832 -DE/DX = 0.0013 ! ! D5 D(1,2,8,11) -134.5259 -DE/DX = 0.0013 ! ! D6 D(3,2,8,9) 166.4923 -DE/DX = -0.0013 ! ! D7 D(3,2,8,10) -74.4365 -DE/DX = -0.0013 ! ! D8 D(3,2,8,11) 45.0544 -DE/DX = -0.0013 ! ! D9 D(2,3,4,7) 173.2912 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.014 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.9213 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5821 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2648 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.281 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.1793 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.6676 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.1218 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.5315 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.6216 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.1674 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9595 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9436 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9397 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8662 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1498 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0331 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.938 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.046 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1627 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.987 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7354 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6362 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.025 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3026 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3258 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9854 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2923 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471717 RMS(Int)= 0.00407650 Iteration 2 RMS(Cart)= 0.00015185 RMS(Int)= 0.00407452 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00407452 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407452 Iteration 1 RMS(Cart)= 0.00563106 RMS(Int)= 0.00155922 Iteration 2 RMS(Cart)= 0.00215474 RMS(Int)= 0.00173360 Iteration 3 RMS(Cart)= 0.00082442 RMS(Int)= 0.00187854 Iteration 4 RMS(Cart)= 0.00031543 RMS(Int)= 0.00194260 Iteration 5 RMS(Cart)= 0.00012069 RMS(Int)= 0.00196822 Iteration 6 RMS(Cart)= 0.00004618 RMS(Int)= 0.00197817 Iteration 7 RMS(Cart)= 0.00001767 RMS(Int)= 0.00198200 Iteration 8 RMS(Cart)= 0.00000676 RMS(Int)= 0.00198347 Iteration 9 RMS(Cart)= 0.00000259 RMS(Int)= 0.00198403 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00198425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.744186 -1.119668 2.896716 2 6 0 -0.028626 -0.688588 2.027753 3 8 0 1.309915 -0.974274 2.040838 4 6 0 2.258481 0.098683 1.906152 5 6 0 6.153965 -0.007443 2.229694 6 6 0 4.753735 0.575346 2.012490 7 6 0 3.648349 -0.482992 2.122009 8 6 0 -0.516030 0.195056 0.895178 9 1 0 -1.605747 0.159395 0.864890 10 1 0 -0.206663 1.234625 1.056337 11 1 0 -0.101853 -0.128968 -0.065206 12 1 0 2.040902 0.871680 2.655752 13 1 0 2.184607 0.557799 0.910071 14 1 0 3.812865 -1.278088 1.383133 15 1 0 3.677188 -0.960615 3.109296 16 1 0 4.572283 1.372129 2.747673 17 1 0 4.707000 1.054559 1.024225 18 1 0 6.923943 0.767555 2.147148 19 1 0 6.242974 -0.463003 3.223136 20 1 0 6.379282 -0.783187 1.488048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205384 0.000000 3 O 2.230022 1.368752 0.000000 4 C 3.388451 2.421867 1.438456 0.000000 5 C 7.019006 6.223277 4.943202 3.910338 0.000000 6 C 5.820830 4.946589 3.776510 2.542599 1.532143 7 C 4.505540 3.683925 2.390862 1.522063 2.552617 8 C 2.405558 1.516943 2.452335 2.954533 6.805202 9 H 2.550805 2.135097 3.342028 4.002521 7.880588 10 H 3.036218 2.161965 2.854555 2.844202 6.586129 11 H 3.188583 2.167721 2.672649 3.083708 6.664577 12 H 3.432236 2.666789 2.078463 1.098528 4.227490 13 H 3.916437 2.775084 2.095464 1.099283 4.220985 14 H 4.804450 3.939556 2.605693 2.141299 2.794988 15 H 4.429338 3.869986 2.597262 2.140653 2.795830 16 H 5.873339 5.092465 4.080229 2.771913 2.161768 17 H 6.160269 5.145074 4.085321 2.772497 2.162108 18 H 7.932444 7.104423 5.878995 4.719323 1.095583 19 H 7.025536 6.388489 5.098460 4.233925 1.096534 20 H 7.269206 6.431292 5.102997 4.234798 1.096624 6 7 8 9 10 6 C 0.000000 7 C 1.534260 0.000000 8 C 5.400318 4.393964 0.000000 9 H 6.475571 5.440454 1.090721 0.000000 10 H 5.094549 4.352814 1.096532 1.774882 0.000000 11 H 5.328191 4.355831 1.094930 1.791628 1.768680 12 H 2.803759 2.168849 3.177317 4.124632 2.782338 13 H 2.795722 2.166699 2.724930 3.811502 2.489510 14 H 2.171761 1.097807 4.598650 5.629946 4.751540 15 H 2.172812 1.097128 4.880673 5.848178 4.911009 16 H 1.099219 2.164852 5.541495 6.571427 5.071277 17 H 1.099317 2.165625 5.294850 6.377890 4.917066 18 H 2.182860 3.506282 7.566266 8.646946 7.228663 19 H 2.182124 2.818680 7.178897 8.218949 7.012473 20 H 2.182442 2.819578 6.989548 8.064582 6.901639 11 12 13 14 15 11 H 0.000000 12 H 3.605039 0.000000 13 H 2.578897 1.779487 0.000000 14 H 4.329339 3.062828 2.499099 0.000000 15 H 5.005022 2.498086 3.061041 1.760351 0.000000 16 H 5.658015 2.582013 3.121044 3.076091 2.524611 17 H 5.070765 3.131038 2.573377 2.523794 3.077167 18 H 7.420248 4.910561 4.902619 3.800945 3.801805 19 H 7.154132 4.445302 4.781491 3.155219 2.616072 20 H 6.696694 4.787866 4.441577 2.615805 3.156143 16 17 18 19 20 16 H 0.000000 17 H 1.757632 0.000000 18 H 2.501289 2.501632 0.000000 19 H 2.526852 3.081788 1.770803 0.000000 20 H 3.081767 2.527641 1.770838 1.769640 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4502661 0.7071867 0.6632728 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8440677483 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.003397 -0.015094 0.000479 Rot= 0.999988 0.004751 -0.000072 0.001164 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317093672 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001409859 -0.005316505 -0.003810396 2 6 0.001573718 0.009055392 0.004339346 3 8 0.000243349 -0.002107545 0.004598816 4 6 -0.000204302 -0.000558829 -0.004561138 5 6 -0.000000762 -0.000004174 0.000000990 6 6 -0.000008765 0.000018645 0.000001398 7 6 0.000007773 -0.000002669 -0.000006265 8 6 -0.000154021 -0.001069143 -0.000619498 9 1 -0.000036558 0.000062227 -0.000099681 10 1 0.000073877 -0.000157643 0.000212298 11 1 0.000043317 0.000084666 -0.000023213 12 1 -0.000107260 -0.000040089 0.000055438 13 1 -0.000001480 0.000021136 -0.000073347 14 1 -0.000003632 0.000006404 -0.000002829 15 1 -0.000021078 0.000018374 -0.000005279 16 1 0.000002128 -0.000010752 -0.000007579 17 1 0.000003214 -0.000003350 0.000004888 18 1 0.000000523 -0.000001667 -0.000000244 19 1 -0.000001046 0.000003223 -0.000005672 20 1 0.000000864 0.000002299 0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.009055392 RMS 0.001809978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271352 RMS 0.000994354 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00134 0.00228 0.00243 0.00269 0.00343 Eigenvalues --- 0.03551 0.03670 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05886 0.06334 Eigenvalues --- 0.06568 0.07970 0.08296 0.10736 0.11202 Eigenvalues --- 0.12833 0.13894 0.14327 0.14552 0.15045 Eigenvalues --- 0.15458 0.16083 0.16597 0.17762 0.20174 Eigenvalues --- 0.20958 0.24047 0.24517 0.29038 0.29481 Eigenvalues --- 0.30675 0.31482 0.32984 0.33754 0.34264 Eigenvalues --- 0.34478 0.34698 0.34794 0.34814 0.34841 Eigenvalues --- 0.34875 0.35004 0.35070 0.35403 0.35589 Eigenvalues --- 0.37136 0.52271 0.899951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.25180738D-05 EMin= 1.33627061D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00942696 RMS(Int)= 0.00006203 Iteration 2 RMS(Cart)= 0.00010550 RMS(Int)= 0.00001690 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001690 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27785 -0.00001 0.00000 -0.00053 -0.00053 2.27732 R2 2.58657 0.00047 0.00000 0.00208 0.00208 2.58865 R3 2.86661 -0.00021 0.00000 -0.00029 -0.00029 2.86632 R4 2.71829 -0.00020 0.00000 0.00001 0.00001 2.71830 R5 2.87628 -0.00003 0.00000 -0.00012 -0.00012 2.87616 R6 2.07592 0.00003 0.00000 0.00008 0.00008 2.07599 R7 2.07734 0.00008 0.00000 0.00029 0.00029 2.07763 R8 2.89533 -0.00000 0.00000 0.00001 0.00001 2.89534 R9 2.07035 -0.00000 0.00000 0.00000 0.00000 2.07035 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07213 R11 2.07232 -0.00000 0.00000 -0.00001 -0.00001 2.07231 R12 2.89933 -0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07722 -0.00001 0.00000 -0.00005 -0.00005 2.07718 R14 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R15 2.07456 -0.00000 0.00000 0.00002 0.00002 2.07458 R16 2.07327 -0.00001 0.00000 -0.00003 -0.00003 2.07324 R17 2.06116 0.00004 0.00000 0.00012 0.00012 2.06129 R18 2.07215 -0.00010 0.00000 0.00002 0.00002 2.07216 R19 2.06912 0.00001 0.00000 -0.00027 -0.00027 2.06885 A1 2.09324 0.00068 0.00000 0.00270 0.00261 2.09584 A2 2.16015 -0.00001 0.00000 0.00088 0.00079 2.16094 A3 2.02967 -0.00060 0.00000 -0.00319 -0.00329 2.02638 A4 2.08093 -0.00068 0.00000 -0.00508 -0.00508 2.07585 A5 1.87950 0.00008 0.00000 0.00058 0.00058 1.88008 A6 1.90749 -0.00012 0.00000 -0.00069 -0.00069 1.90680 A7 1.93056 -0.00001 0.00000 -0.00012 -0.00012 1.93044 A8 1.93158 0.00005 0.00000 0.00009 0.00009 1.93167 A9 1.92781 -0.00002 0.00000 -0.00004 -0.00004 1.92777 A10 1.88716 0.00002 0.00000 0.00017 0.00017 1.88733 A11 1.94179 0.00000 0.00000 0.00003 0.00003 1.94182 A12 1.93976 -0.00000 0.00000 -0.00001 -0.00001 1.93975 A13 1.94011 0.00000 0.00000 0.00001 0.00001 1.94012 A14 1.88084 -0.00000 0.00000 -0.00001 -0.00001 1.88083 A15 1.88078 -0.00000 0.00000 -0.00002 -0.00002 1.88076 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96702 -0.00000 0.00000 0.00001 0.00001 1.96702 A18 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A19 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A20 1.91064 -0.00000 0.00000 -0.00004 -0.00004 1.91060 A21 1.91160 0.00000 0.00000 0.00001 0.00001 1.91161 A22 1.85278 0.00000 0.00000 0.00002 0.00002 1.85280 A23 1.96509 0.00000 0.00000 0.00009 0.00009 1.96518 A24 1.89460 0.00000 0.00000 -0.00003 -0.00003 1.89457 A25 1.89441 -0.00002 0.00000 -0.00019 -0.00019 1.89422 A26 1.92153 -0.00000 0.00000 -0.00001 -0.00001 1.92152 A27 1.92367 0.00001 0.00000 0.00002 0.00002 1.92369 A28 1.86129 0.00001 0.00000 0.00011 0.00011 1.86140 A29 1.89938 0.00024 0.00000 0.00190 0.00190 1.90127 A30 1.93037 -0.00046 0.00000 -0.00144 -0.00144 1.92892 A31 1.94008 0.00012 0.00000 -0.00096 -0.00096 1.93912 A32 1.89331 0.00006 0.00000 -0.00085 -0.00085 1.89246 A33 1.92185 -0.00006 0.00000 0.00104 0.00104 1.92289 A34 1.87837 0.00008 0.00000 0.00029 0.00029 1.87866 D1 -2.26195 -0.00727 0.00000 0.00000 0.00000 -2.26195 D2 0.86279 -0.00358 0.00000 0.02439 0.02440 0.88719 D3 -0.24080 0.00196 0.00000 0.00088 0.00088 -0.23992 D4 1.83740 0.00192 0.00000 0.00015 0.00014 1.83754 D5 -2.36026 0.00180 0.00000 -0.00106 -0.00107 -2.36132 D6 2.91837 -0.00189 0.00000 -0.02456 -0.02455 2.89382 D7 -1.28662 -0.00194 0.00000 -0.02529 -0.02529 -1.31191 D8 0.79891 -0.00206 0.00000 -0.02650 -0.02650 0.77241 D9 3.02478 -0.00001 0.00000 -0.00139 -0.00139 3.02338 D10 0.92555 -0.00005 0.00000 -0.00145 -0.00145 0.92410 D11 -1.15026 0.00001 0.00000 -0.00116 -0.00116 -1.15142 D12 -3.13426 0.00004 0.00000 -0.00026 -0.00026 -3.13452 D13 1.01695 0.00003 0.00000 -0.00028 -0.00028 1.01666 D14 -0.99971 0.00004 0.00000 -0.00030 -0.00030 -1.00001 D15 -1.05030 -0.00004 0.00000 -0.00069 -0.00069 -1.05099 D16 3.10091 -0.00004 0.00000 -0.00072 -0.00072 3.10019 D17 1.08425 -0.00004 0.00000 -0.00074 -0.00074 1.08352 D18 1.03905 0.00000 0.00000 -0.00045 -0.00045 1.03861 D19 -1.09292 0.00000 0.00000 -0.00047 -0.00047 -1.09340 D20 -3.10958 0.00000 0.00000 -0.00049 -0.00049 -3.11007 D21 -3.14089 0.00000 0.00000 0.00008 0.00008 -3.14080 D22 -1.01131 -0.00000 0.00000 0.00004 0.00004 -1.01127 D23 1.01124 0.00000 0.00000 0.00006 0.00006 1.01130 D24 -1.04486 0.00000 0.00000 0.00008 0.00008 -1.04479 D25 1.08471 -0.00000 0.00000 0.00004 0.00004 1.08475 D26 3.10726 -0.00000 0.00000 0.00006 0.00006 3.10732 D27 1.04612 0.00000 0.00000 0.00008 0.00008 1.04619 D28 -3.10749 -0.00000 0.00000 0.00003 0.00003 -3.10746 D29 -1.08494 -0.00000 0.00000 0.00006 0.00006 -1.08489 D30 3.14136 -0.00001 0.00000 -0.00006 -0.00006 3.14130 D31 -1.02513 -0.00000 0.00000 -0.00005 -0.00005 -1.02518 D32 1.02339 0.00001 0.00000 0.00010 0.00010 1.02350 D33 1.01273 -0.00000 0.00000 -0.00004 -0.00004 1.01269 D34 3.12942 -0.00000 0.00000 -0.00002 -0.00002 3.12940 D35 -1.10524 0.00001 0.00000 0.00012 0.00012 -1.10512 D36 -1.01204 -0.00001 0.00000 -0.00005 -0.00005 -1.01209 D37 1.10465 -0.00000 0.00000 -0.00004 -0.00004 1.10462 D38 -3.13001 0.00001 0.00000 0.00011 0.00011 -3.12990 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.029870 0.001800 NO RMS Displacement 0.009429 0.001200 NO Predicted change in Energy=-3.626075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.747441 -1.107274 2.902613 2 6 0 -0.029268 -0.676757 2.035916 3 8 0 1.308527 -0.971290 2.043401 4 6 0 2.258085 0.101261 1.912448 5 6 0 6.154281 -0.009357 2.225688 6 6 0 4.753959 0.575606 2.014994 7 6 0 3.648040 -0.482450 2.121719 8 6 0 -0.515319 0.190328 0.890240 9 1 0 -1.604371 0.144639 0.849083 10 1 0 -0.217760 1.234281 1.045235 11 1 0 -0.087363 -0.138698 -0.062205 12 1 0 2.042557 0.869996 2.667065 13 1 0 2.182184 0.566109 0.919013 14 1 0 3.810103 -1.273782 1.378256 15 1 0 3.678862 -0.965178 3.106439 16 1 0 4.574916 1.368628 2.754784 17 1 0 4.705159 1.060020 1.029380 18 1 0 6.924657 0.765480 2.145373 19 1 0 6.245359 -0.470229 3.216480 20 1 0 6.377217 -0.781332 1.479410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205106 0.000000 3 O 2.232430 1.369855 0.000000 4 C 3.387355 2.419203 1.438462 0.000000 5 C 7.021212 6.222356 4.943670 3.910332 0.000000 6 C 5.821113 4.944503 3.776863 2.542618 1.532147 7 C 4.507821 3.683437 2.391321 1.522001 2.552620 8 C 2.405680 1.516791 2.450623 2.957129 6.804914 9 H 2.553155 2.136402 3.340160 4.006394 7.881335 10 H 3.035341 2.160798 2.861893 2.857552 6.598713 11 H 3.188101 2.166793 2.659942 3.075380 6.649008 12 H 3.427706 2.661438 2.078001 1.098569 4.227806 13 H 3.913768 2.771770 2.095500 1.099435 4.220914 14 H 4.808596 3.940777 2.606108 2.141229 2.795011 15 H 4.433271 3.870327 2.597802 2.140447 2.795893 16 H 5.871918 5.089094 4.080511 2.771904 2.161754 17 H 6.159303 5.142403 4.085531 2.772579 2.162100 18 H 7.933581 7.102753 5.879428 4.719357 1.095583 19 H 7.028769 6.388062 5.098969 4.233846 1.096525 20 H 7.272722 6.431460 5.103507 4.234824 1.096620 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.401741 4.393487 0.000000 9 H 6.478691 5.440649 1.090787 0.000000 10 H 5.108060 4.364676 1.096540 1.774397 0.000000 11 H 5.316332 4.340613 1.094786 1.792216 1.768756 12 H 2.804204 2.168891 3.187755 4.138996 2.805722 13 H 2.795584 2.166728 2.723704 3.810581 2.494418 14 H 2.171759 1.097819 4.592499 5.622141 4.756571 15 H 2.172810 1.097111 4.882406 5.851487 4.926444 16 H 1.099195 2.164800 5.547558 6.581294 5.090222 17 H 1.099306 2.165622 5.294253 6.378134 4.926028 18 H 2.182884 3.506295 7.566994 8.649285 7.241837 19 H 2.182113 2.818638 7.180146 8.221977 7.027914 20 H 2.182452 2.819627 6.985577 8.059806 6.909770 11 12 13 14 15 11 H 0.000000 12 H 3.605958 0.000000 13 H 2.571067 1.779755 0.000000 14 H 4.307387 3.062846 2.499244 0.000000 15 H 4.990774 2.497680 3.060999 1.760420 0.000000 16 H 5.651929 2.582473 3.120778 3.076052 2.524525 17 H 5.059323 3.131704 2.573234 2.523782 3.077156 18 H 7.406710 4.911006 4.902525 3.800987 3.801843 19 H 7.138842 4.445403 4.781396 3.155193 2.616103 20 H 6.676851 4.788181 4.441614 2.615877 3.156286 16 17 18 19 20 16 H 0.000000 17 H 1.757618 0.000000 18 H 2.501290 2.501672 0.000000 19 H 2.526843 3.081767 1.770789 0.000000 20 H 3.081752 2.527624 1.770825 1.769629 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4530844 0.7068976 0.6633431 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8273092425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001062 -0.002844 0.002066 Rot= 0.999999 0.001570 -0.000080 0.000542 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.317129841 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000898869 -0.004418668 -0.002937011 2 6 0.001206318 0.006122538 0.001990988 3 8 -0.000275013 -0.001235223 0.005392970 4 6 -0.000081486 -0.000473862 -0.004416098 5 6 -0.000001188 0.000000081 -0.000001508 6 6 0.000002258 0.000001325 -0.000000480 7 6 0.000001998 -0.000000047 -0.000005579 8 6 0.000028289 -0.000016295 -0.000015193 9 1 0.000005537 -0.000000852 0.000006427 10 1 0.000007047 0.000005900 -0.000004254 11 1 0.000005918 0.000012783 0.000002828 12 1 0.000006063 0.000001385 -0.000004436 13 1 -0.000006171 0.000001197 -0.000009127 14 1 0.000001429 -0.000000186 0.000001015 15 1 -0.000002071 0.000001226 0.000001305 16 1 -0.000000605 -0.000000526 -0.000000374 17 1 0.000000450 -0.000000637 -0.000000345 18 1 -0.000000388 0.000000090 -0.000000707 19 1 -0.000000017 0.000000293 0.000000041 20 1 0.000000502 -0.000000523 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122538 RMS 0.001427608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006557636 RMS 0.000874860 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-05 DEPred=-3.63D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 1.1852D+00 1.5321D-01 Trust test= 9.97D-01 RLast= 5.11D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00228 0.00243 0.00269 0.00344 Eigenvalues --- 0.03552 0.03693 0.04019 0.04158 0.04622 Eigenvalues --- 0.05209 0.05421 0.05471 0.05891 0.06319 Eigenvalues --- 0.06570 0.07970 0.08296 0.10737 0.11205 Eigenvalues --- 0.12834 0.13896 0.14327 0.14552 0.15045 Eigenvalues --- 0.15462 0.16083 0.16597 0.17762 0.20188 Eigenvalues --- 0.20959 0.24056 0.24504 0.29037 0.29480 Eigenvalues --- 0.30633 0.31480 0.32971 0.33724 0.34260 Eigenvalues --- 0.34479 0.34695 0.34793 0.34808 0.34840 Eigenvalues --- 0.34871 0.35004 0.35068 0.35402 0.35589 Eigenvalues --- 0.37137 0.52256 0.899931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.71951337D-08 EMin= 1.33397906D-03 Quartic linear search produced a step of -0.00171. Iteration 1 RMS(Cart)= 0.00087068 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27732 0.00000 0.00000 -0.00002 -0.00002 2.27730 R2 2.58865 0.00003 -0.00000 0.00016 0.00016 2.58881 R3 2.86632 -0.00001 0.00000 -0.00006 -0.00006 2.86626 R4 2.71830 0.00000 -0.00000 -0.00004 -0.00004 2.71826 R5 2.87616 0.00000 0.00000 0.00000 0.00000 2.87617 R6 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07599 R7 2.07763 0.00001 -0.00000 0.00003 0.00003 2.07766 R8 2.89534 -0.00000 -0.00000 -0.00000 -0.00000 2.89534 R9 2.07035 -0.00000 -0.00000 -0.00000 -0.00000 2.07035 R10 2.07213 0.00000 0.00000 0.00000 0.00000 2.07213 R11 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R12 2.89932 0.00000 0.00000 0.00000 0.00000 2.89932 R13 2.07718 -0.00000 0.00000 -0.00000 -0.00000 2.07718 R14 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R15 2.07458 -0.00000 -0.00000 -0.00000 -0.00000 2.07458 R16 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R17 2.06129 -0.00001 -0.00000 -0.00000 -0.00000 2.06129 R18 2.07216 0.00001 -0.00000 0.00002 0.00002 2.07219 R19 2.06885 -0.00000 0.00000 -0.00003 -0.00003 2.06881 A1 2.09584 -0.00004 -0.00000 -0.00022 -0.00022 2.09562 A2 2.16094 0.00007 -0.00000 0.00037 0.00037 2.16130 A3 2.02638 -0.00004 0.00001 -0.00015 -0.00014 2.02624 A4 2.07585 -0.00001 0.00001 0.00002 0.00002 2.07588 A5 1.88008 0.00000 -0.00000 0.00003 0.00003 1.88011 A6 1.90680 0.00001 0.00000 0.00004 0.00004 1.90684 A7 1.93044 -0.00001 0.00000 -0.00002 -0.00002 1.93042 A8 1.93167 -0.00000 -0.00000 -0.00001 -0.00001 1.93166 A9 1.92777 0.00000 0.00000 -0.00002 -0.00002 1.92775 A10 1.88733 -0.00000 -0.00000 -0.00003 -0.00003 1.88730 A11 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94181 A12 1.93975 -0.00000 0.00000 -0.00000 -0.00000 1.93975 A13 1.94012 0.00000 -0.00000 0.00000 0.00000 1.94013 A14 1.88083 0.00000 0.00000 -0.00000 -0.00000 1.88083 A15 1.88076 -0.00000 0.00000 -0.00000 -0.00000 1.88076 A16 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A17 1.96702 0.00000 -0.00000 0.00000 0.00000 1.96703 A18 1.90897 0.00000 -0.00000 0.00000 0.00000 1.90898 A19 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A20 1.91060 -0.00000 0.00000 -0.00001 -0.00001 1.91060 A21 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A22 1.85280 0.00000 -0.00000 0.00000 0.00000 1.85280 A23 1.96518 0.00000 -0.00000 0.00001 0.00001 1.96518 A24 1.89457 0.00000 0.00000 0.00002 0.00002 1.89459 A25 1.89422 -0.00000 0.00000 -0.00002 -0.00002 1.89420 A26 1.92152 -0.00000 0.00000 0.00001 0.00001 1.92153 A27 1.92369 0.00000 -0.00000 -0.00001 -0.00001 1.92368 A28 1.86140 0.00000 -0.00000 0.00000 0.00000 1.86141 A29 1.90127 -0.00001 -0.00000 0.00002 0.00001 1.90128 A30 1.92892 0.00000 0.00000 -0.00016 -0.00016 1.92877 A31 1.93912 0.00001 0.00000 0.00016 0.00016 1.93928 A32 1.89246 0.00000 0.00000 -0.00007 -0.00007 1.89238 A33 1.92289 0.00001 -0.00000 0.00009 0.00009 1.92299 A34 1.87866 -0.00001 -0.00000 -0.00004 -0.00004 1.87862 D1 -2.26195 -0.00656 -0.00000 0.00000 0.00000 -2.26195 D2 0.88719 -0.00407 -0.00004 -0.00015 -0.00019 0.88700 D3 -0.23992 0.00130 -0.00000 -0.00161 -0.00161 -0.24153 D4 1.83754 0.00130 -0.00000 -0.00179 -0.00179 1.83575 D5 -2.36132 0.00129 0.00000 -0.00184 -0.00184 -2.36316 D6 2.89382 -0.00129 0.00004 -0.00146 -0.00142 2.89240 D7 -1.31191 -0.00130 0.00004 -0.00163 -0.00159 -1.31350 D8 0.77241 -0.00130 0.00005 -0.00168 -0.00164 0.77078 D9 3.02338 0.00000 0.00000 0.00106 0.00107 3.02445 D10 0.92410 0.00000 0.00000 0.00104 0.00104 0.92514 D11 -1.15142 0.00000 0.00000 0.00105 0.00106 -1.15036 D12 -3.13452 -0.00000 0.00000 0.00005 0.00005 -3.13447 D13 1.01666 -0.00000 0.00000 0.00002 0.00002 1.01669 D14 -1.00001 -0.00000 0.00000 0.00002 0.00002 -0.99999 D15 -1.05099 0.00000 0.00000 0.00011 0.00011 -1.05088 D16 3.10019 0.00000 0.00000 0.00009 0.00009 3.10028 D17 1.08352 0.00000 0.00000 0.00008 0.00008 1.08360 D18 1.03861 0.00000 0.00000 0.00006 0.00006 1.03867 D19 -1.09340 0.00000 0.00000 0.00003 0.00004 -1.09336 D20 -3.11007 0.00000 0.00000 0.00003 0.00003 -3.11004 D21 -3.14080 0.00000 -0.00000 0.00001 0.00001 -3.14079 D22 -1.01127 -0.00000 -0.00000 0.00001 0.00001 -1.01126 D23 1.01130 0.00000 -0.00000 0.00001 0.00001 1.01131 D24 -1.04479 0.00000 -0.00000 0.00001 0.00001 -1.04478 D25 1.08475 -0.00000 -0.00000 0.00000 0.00000 1.08475 D26 3.10732 -0.00000 -0.00000 0.00001 0.00001 3.10733 D27 1.04619 0.00000 -0.00000 0.00001 0.00001 1.04620 D28 -3.10746 -0.00000 -0.00000 0.00001 0.00001 -3.10745 D29 -1.08489 0.00000 -0.00000 0.00001 0.00001 -1.08488 D30 3.14130 -0.00000 0.00000 -0.00002 -0.00002 3.14128 D31 -1.02518 0.00000 0.00000 0.00002 0.00002 -1.02516 D32 1.02350 0.00000 -0.00000 0.00002 0.00002 1.02351 D33 1.01269 -0.00000 0.00000 -0.00002 -0.00002 1.01267 D34 3.12940 0.00000 0.00000 0.00002 0.00002 3.12941 D35 -1.10512 0.00000 -0.00000 0.00001 0.00001 -1.10510 D36 -1.01209 -0.00000 0.00000 -0.00002 -0.00002 -1.01211 D37 1.10462 0.00000 0.00000 0.00002 0.00002 1.10463 D38 -3.12990 0.00000 -0.00000 0.00001 0.00001 -3.12988 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004184 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-2.927123D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.747896 -1.106682 2.902841 2 6 0 -0.029563 -0.676536 2.036107 3 8 0 1.308317 -0.971047 2.044363 4 6 0 2.257920 0.101414 1.913211 5 6 0 6.154217 -0.009484 2.225170 6 6 0 4.753863 0.575594 2.015009 7 6 0 3.647912 -0.482411 2.121926 8 6 0 -0.514870 0.190072 0.889794 9 1 0 -1.603814 0.143282 0.847086 10 1 0 -0.218669 1.234322 1.045478 11 1 0 -0.085149 -0.138216 -0.062090 12 1 0 2.042743 0.870117 2.667959 13 1 0 2.181713 0.566374 0.919838 14 1 0 3.809695 -1.273653 1.378308 15 1 0 3.679018 -0.965270 3.106576 16 1 0 4.575096 1.368512 2.754976 17 1 0 4.704782 1.060158 1.029483 18 1 0 6.924610 0.765324 2.144737 19 1 0 6.245579 -0.470515 3.215862 20 1 0 6.376878 -0.781353 1.478701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205096 0.000000 3 O 2.232352 1.369938 0.000000 4 C 3.387299 2.419275 1.438443 0.000000 5 C 7.021556 6.222527 4.943686 3.910338 0.000000 6 C 5.821310 4.944638 3.776870 2.542625 1.532147 7 C 4.508068 3.683596 2.391336 1.522003 2.552622 8 C 2.405875 1.516762 2.450559 2.956959 6.804393 9 H 2.553652 2.136385 3.340017 4.006416 7.880958 10 H 3.034828 2.160667 2.862361 2.858309 6.599424 11 H 3.188727 2.166866 2.659417 3.073957 6.646639 12 H 3.427910 2.661921 2.078012 1.098567 4.227763 13 H 3.913314 2.771394 2.095481 1.099448 4.220935 14 H 4.808713 3.940705 2.606164 2.141247 2.795010 15 H 4.433855 3.870768 2.597797 2.140433 2.795893 16 H 5.872197 5.089389 4.080484 2.771896 2.161755 17 H 6.159251 5.142317 4.085554 2.772598 2.162097 18 H 7.933882 7.102907 5.879439 4.719362 1.095583 19 H 7.029323 6.388402 5.098970 4.233843 1.096526 20 H 7.272993 6.431499 5.103554 4.234843 1.096621 6 7 8 9 10 6 C 0.000000 7 C 1.534253 0.000000 8 C 5.401322 4.393079 0.000000 9 H 6.478503 5.440344 1.090785 0.000000 10 H 5.108815 4.365359 1.096553 1.774360 0.000000 11 H 5.314123 4.338680 1.094768 1.792257 1.768727 12 H 2.804151 2.168883 3.188371 4.140198 2.806968 13 H 2.795611 2.166727 2.722878 3.809792 2.494749 14 H 2.171763 1.097819 4.591623 5.621031 4.756935 15 H 2.172803 1.097113 4.882380 5.851709 4.927300 16 H 1.099194 2.164795 5.547556 6.581806 5.091225 17 H 1.099306 2.165623 5.293518 6.377485 4.926557 18 H 2.182881 3.506296 7.566482 8.648980 7.242566 19 H 2.182111 2.818636 7.179878 8.221972 7.028765 20 H 2.182455 2.819638 6.984746 8.058867 6.910273 11 12 13 14 15 11 H 0.000000 12 H 3.605250 0.000000 13 H 2.568909 1.779747 0.000000 14 H 4.305087 3.062853 2.499245 0.000000 15 H 4.989330 2.497684 3.060994 1.760423 0.000000 16 H 5.650130 2.582399 3.120808 3.076050 2.524503 17 H 5.056785 3.131641 2.573271 2.523794 3.077153 18 H 7.404268 4.910944 4.902554 3.800991 3.801836 19 H 7.136772 4.445372 4.781410 3.155181 2.616097 20 H 6.674238 4.788154 4.441634 2.615887 3.156304 16 17 18 19 20 16 H 0.000000 17 H 1.757619 0.000000 18 H 2.501288 2.501670 0.000000 19 H 2.526846 3.081764 1.770788 0.000000 20 H 3.081755 2.527620 1.770825 1.769630 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4530659 0.7069012 0.6633497 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8276400024 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000161 -0.000461 0.000174 Rot= 1.000000 0.000116 -0.000001 0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317129872 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000946775 -0.004397113 -0.002967829 2 6 0.001319742 0.006094277 0.002022028 3 8 -0.000297726 -0.001222120 0.005386272 4 6 -0.000079400 -0.000475337 -0.004437170 5 6 -0.000000908 0.000000173 -0.000000657 6 6 0.000001018 0.000000306 -0.000000787 7 6 0.000000747 -0.000000807 0.000000070 8 6 0.000002597 -0.000004280 -0.000000485 9 1 0.000000143 0.000000964 0.000001556 10 1 0.000001267 0.000002330 -0.000000602 11 1 0.000000167 0.000000224 0.000001448 12 1 0.000000022 0.000000566 -0.000000014 13 1 -0.000000878 0.000000767 -0.000001958 14 1 0.000000231 0.000000067 0.000000320 15 1 -0.000000537 0.000000273 0.000000141 16 1 -0.000000024 -0.000000020 -0.000000433 17 1 0.000000094 -0.000000270 -0.000000557 18 1 -0.000000012 0.000000073 -0.000000761 19 1 0.000000071 0.000000282 -0.000000279 20 1 0.000000160 -0.000000353 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094277 RMS 0.001429012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006558708 RMS 0.000874958 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.16D-08 DEPred=-2.93D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.48D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00134 0.00228 0.00243 0.00269 0.00340 Eigenvalues --- 0.03551 0.03693 0.04019 0.04159 0.04622 Eigenvalues --- 0.05207 0.05421 0.05471 0.05891 0.06306 Eigenvalues --- 0.06573 0.07970 0.08296 0.10734 0.11200 Eigenvalues --- 0.12822 0.13898 0.14330 0.14549 0.15045 Eigenvalues --- 0.15427 0.16083 0.16598 0.17763 0.20276 Eigenvalues --- 0.20959 0.23752 0.24290 0.29015 0.29473 Eigenvalues --- 0.30179 0.31477 0.33039 0.33789 0.34282 Eigenvalues --- 0.34477 0.34699 0.34794 0.34820 0.34862 Eigenvalues --- 0.34899 0.34991 0.35101 0.35239 0.35574 Eigenvalues --- 0.37150 0.51699 0.900031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.01002766D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85832 0.14168 Iteration 1 RMS(Cart)= 0.00012214 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27730 -0.00000 0.00000 -0.00001 -0.00000 2.27730 R2 2.58881 0.00000 -0.00002 0.00003 0.00001 2.58882 R3 2.86626 -0.00000 0.00001 -0.00001 -0.00001 2.86626 R4 2.71826 -0.00000 0.00001 -0.00001 -0.00001 2.71826 R5 2.87617 0.00000 -0.00000 0.00000 0.00000 2.87617 R6 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 R7 2.07766 0.00000 -0.00000 0.00001 0.00000 2.07766 R8 2.89534 -0.00000 0.00000 -0.00000 -0.00000 2.89534 R9 2.07035 0.00000 0.00000 0.00000 0.00000 2.07035 R10 2.07213 0.00000 -0.00000 0.00000 -0.00000 2.07213 R11 2.07231 0.00000 -0.00000 0.00000 0.00000 2.07231 R12 2.89932 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07718 -0.00000 0.00000 -0.00000 -0.00000 2.07718 R14 2.07739 0.00000 0.00000 -0.00000 0.00000 2.07739 R15 2.07458 -0.00000 0.00000 -0.00000 -0.00000 2.07458 R16 2.07324 0.00000 -0.00000 0.00000 0.00000 2.07324 R17 2.06129 -0.00000 0.00000 -0.00000 -0.00000 2.06129 R18 2.07219 0.00000 -0.00000 0.00001 0.00000 2.07219 R19 2.06881 -0.00000 0.00000 -0.00000 0.00000 2.06881 A1 2.09562 0.00001 0.00003 -0.00004 -0.00000 2.09562 A2 2.16130 -0.00002 -0.00005 0.00007 0.00002 2.16132 A3 2.02624 -0.00001 0.00002 -0.00003 -0.00001 2.02622 A4 2.07588 -0.00001 -0.00000 -0.00000 -0.00001 2.07587 A5 1.88011 0.00000 -0.00000 0.00001 0.00000 1.88011 A6 1.90684 0.00000 -0.00001 0.00000 -0.00000 1.90684 A7 1.93042 -0.00000 0.00000 -0.00000 0.00000 1.93043 A8 1.93166 0.00000 0.00000 -0.00000 -0.00000 1.93166 A9 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A10 1.88730 -0.00000 0.00000 -0.00000 -0.00000 1.88730 A11 1.94181 -0.00000 0.00000 -0.00000 -0.00000 1.94181 A12 1.93975 -0.00000 0.00000 -0.00000 -0.00000 1.93975 A13 1.94013 0.00000 -0.00000 0.00000 0.00000 1.94013 A14 1.88083 0.00000 0.00000 -0.00000 0.00000 1.88083 A15 1.88076 -0.00000 0.00000 -0.00000 -0.00000 1.88076 A16 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A17 1.96703 -0.00000 -0.00000 0.00000 0.00000 1.96703 A18 1.90898 0.00000 -0.00000 0.00000 0.00000 1.90898 A19 1.90933 -0.00000 0.00000 -0.00000 -0.00000 1.90933 A20 1.91060 -0.00000 0.00000 -0.00000 -0.00000 1.91059 A21 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A22 1.85280 0.00000 -0.00000 0.00000 0.00000 1.85280 A23 1.96518 -0.00000 -0.00000 -0.00000 -0.00000 1.96518 A24 1.89459 0.00000 -0.00000 0.00001 0.00000 1.89460 A25 1.89420 -0.00000 0.00000 -0.00001 -0.00000 1.89419 A26 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A27 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A28 1.86141 -0.00000 -0.00000 0.00000 0.00000 1.86141 A29 1.90128 0.00000 -0.00000 0.00001 0.00001 1.90129 A30 1.92877 0.00000 0.00002 0.00000 0.00003 1.92879 A31 1.93928 -0.00000 -0.00002 -0.00001 -0.00003 1.93925 A32 1.89238 -0.00000 0.00001 -0.00000 0.00001 1.89239 A33 1.92299 0.00000 -0.00001 0.00001 -0.00000 1.92298 A34 1.87862 -0.00000 0.00001 -0.00001 -0.00001 1.87861 D1 -2.26195 -0.00656 -0.00000 0.00000 -0.00000 -2.26195 D2 0.88700 -0.00406 0.00003 -0.00002 0.00001 0.88701 D3 -0.24153 0.00130 0.00023 0.00008 0.00031 -0.24123 D4 1.83575 0.00130 0.00025 0.00008 0.00033 1.83608 D5 -2.36316 0.00130 0.00026 0.00006 0.00032 -2.36284 D6 2.89240 -0.00130 0.00020 0.00009 0.00030 2.89270 D7 -1.31350 -0.00130 0.00023 0.00010 0.00032 -1.31318 D8 0.77078 -0.00130 0.00023 0.00008 0.00031 0.77109 D9 3.02445 0.00000 -0.00015 0.00023 0.00008 3.02453 D10 0.92514 0.00000 -0.00015 0.00023 0.00008 0.92522 D11 -1.15036 0.00000 -0.00015 0.00023 0.00008 -1.15028 D12 -3.13447 -0.00000 -0.00001 0.00001 0.00001 -3.13446 D13 1.01669 -0.00000 -0.00000 0.00001 0.00001 1.01669 D14 -0.99999 -0.00000 -0.00000 0.00001 0.00001 -0.99998 D15 -1.05088 -0.00000 -0.00002 0.00002 0.00001 -1.05087 D16 3.10028 0.00000 -0.00001 0.00002 0.00001 3.10028 D17 1.08360 0.00000 -0.00001 0.00002 0.00001 1.08361 D18 1.03867 -0.00000 -0.00001 0.00001 0.00000 1.03867 D19 -1.09336 0.00000 -0.00001 0.00001 0.00001 -1.09335 D20 -3.11004 0.00000 -0.00000 0.00001 0.00001 -3.11003 D21 -3.14079 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D22 -1.01126 -0.00000 -0.00000 -0.00000 -0.00000 -1.01126 D23 1.01131 0.00000 -0.00000 -0.00000 -0.00000 1.01131 D24 -1.04478 0.00000 -0.00000 -0.00000 -0.00000 -1.04478 D25 1.08475 -0.00000 -0.00000 -0.00000 -0.00000 1.08475 D26 3.10733 -0.00000 -0.00000 -0.00000 -0.00000 3.10732 D27 1.04620 0.00000 -0.00000 -0.00000 -0.00000 1.04620 D28 -3.10745 -0.00000 -0.00000 -0.00000 -0.00000 -3.10746 D29 -1.08488 0.00000 -0.00000 -0.00000 -0.00000 -1.08488 D30 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D31 -1.02516 0.00000 -0.00000 -0.00000 -0.00000 -1.02516 D32 1.02351 0.00000 -0.00000 0.00000 -0.00000 1.02351 D33 1.01267 -0.00000 0.00000 -0.00001 -0.00000 1.01266 D34 3.12941 0.00000 -0.00000 0.00000 -0.00000 3.12941 D35 -1.10510 0.00000 -0.00000 0.00000 -0.00000 -1.10511 D36 -1.01211 -0.00000 0.00000 -0.00001 -0.00001 -1.01212 D37 1.10463 -0.00000 -0.00000 -0.00000 -0.00000 1.10463 D38 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-7.525905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2051 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3699 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5168 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.522 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0966 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0948 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0702 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.8334 -DE/DX = 0.0 ! ! A3 A(3,2,8) 116.0949 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.939 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7223 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2538 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.6051 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6758 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4521 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1345 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2577 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1393 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.161 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7634 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7598 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5865 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7023 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3762 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3964 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4691 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5273 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1577 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5967 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5521 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5295 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0953 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2189 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6507 -DE/DX = 0.0 ! ! A29 A(2,8,9) 108.9355 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.5101 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.1125 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.4256 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1789 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.637 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -129.6 -DE/DX = -0.0066 ! ! D2 D(8,2,3,4) 50.8212 -DE/DX = -0.0041 ! ! D3 D(1,2,8,9) -13.8388 -DE/DX = 0.0013 ! ! D4 D(1,2,8,10) 105.1809 -DE/DX = 0.0013 ! ! D5 D(1,2,8,11) -135.399 -DE/DX = 0.0013 ! ! D6 D(3,2,8,9) 165.7224 -DE/DX = -0.0013 ! ! D7 D(3,2,8,10) -75.2579 -DE/DX = -0.0013 ! ! D8 D(3,2,8,11) 44.1622 -DE/DX = -0.0013 ! ! D9 D(2,3,4,7) 173.2883 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.0065 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.9108 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.5919 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2519 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2951 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.211 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.6328 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.0858 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.5113 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.6449 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.1919 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9542 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.941 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9439 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8614 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1518 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0367 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.943 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0439 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.159 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9822 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7372 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6429 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0215 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3021 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3178 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9897 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2909 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01471238 RMS(Int)= 0.00407569 Iteration 2 RMS(Cart)= 0.00015195 RMS(Int)= 0.00407373 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00407373 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407373 Iteration 1 RMS(Cart)= 0.00562675 RMS(Int)= 0.00155832 Iteration 2 RMS(Cart)= 0.00215221 RMS(Int)= 0.00173257 Iteration 3 RMS(Cart)= 0.00082313 RMS(Int)= 0.00187735 Iteration 4 RMS(Cart)= 0.00031481 RMS(Int)= 0.00194131 Iteration 5 RMS(Cart)= 0.00012040 RMS(Int)= 0.00196688 Iteration 6 RMS(Cart)= 0.00004605 RMS(Int)= 0.00197681 Iteration 7 RMS(Cart)= 0.00001761 RMS(Int)= 0.00198063 Iteration 8 RMS(Cart)= 0.00000674 RMS(Int)= 0.00198209 Iteration 9 RMS(Cart)= 0.00000258 RMS(Int)= 0.00198265 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00198286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.734010 -1.058116 2.931234 2 6 0 -0.028419 -0.668637 2.035202 3 8 0 1.309099 -0.964944 2.036175 4 6 0 2.259845 0.108343 1.920999 5 6 0 6.156566 -0.012631 2.223792 6 6 0 4.756584 0.577618 2.025955 7 6 0 3.649466 -0.480621 2.117423 8 6 0 -0.524216 0.173856 0.875460 9 1 0 -1.614201 0.138336 0.852724 10 1 0 -0.213941 1.218348 0.999059 11 1 0 -0.114809 -0.183542 -0.074936 12 1 0 2.047065 0.864732 2.688769 13 1 0 2.182397 0.589776 0.935587 14 1 0 3.808849 -1.259660 1.360506 15 1 0 3.681766 -0.979753 3.093898 16 1 0 4.580211 1.358415 2.779279 17 1 0 4.706308 1.078489 1.048666 18 1 0 6.927810 0.762434 2.154745 19 1 0 6.249164 -0.490109 3.206559 20 1 0 6.376850 -0.772334 1.464236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205167 0.000000 3 O 2.232511 1.369946 0.000000 4 C 3.368139 2.419274 1.438446 0.000000 5 C 7.005251 6.222535 4.943686 3.910339 0.000000 6 C 5.800153 4.944643 3.776871 2.542625 1.532149 7 C 4.495625 3.683604 2.391336 1.522008 2.552622 8 C 2.405822 1.516777 2.450545 2.974633 6.818037 9 H 2.554689 2.136391 3.341177 4.018749 7.892239 10 H 3.030852 2.160723 2.856926 2.863861 6.602926 11 H 3.191449 2.166901 2.663624 3.115756 6.681580 12 H 3.389765 2.661955 2.078025 1.098577 4.227762 13 H 3.899177 2.771365 2.095495 1.099460 4.220946 14 H 4.810964 3.940704 2.606173 2.141261 2.795016 15 H 4.419465 3.870801 2.597796 2.140444 2.795897 16 H 5.839833 5.089406 4.080487 2.771899 2.161765 17 H 6.140537 5.142309 4.085563 2.772604 2.162109 18 H 7.913331 7.102912 5.879439 4.719361 1.095587 19 H 7.011644 6.388427 5.098972 4.233849 1.096535 20 H 7.266228 6.431502 5.103559 4.234850 1.096631 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.419734 4.403457 0.000000 9 H 6.492792 5.448739 1.090801 0.000000 10 H 5.115777 4.366136 1.096591 1.774421 0.000000 11 H 5.359439 4.366286 1.094806 1.792299 1.768781 12 H 2.804150 2.168894 3.221318 4.159757 2.844699 13 H 2.795620 2.166743 2.739044 3.824242 2.478219 14 H 2.171777 1.097828 4.589738 5.623318 4.738566 15 H 2.172818 1.097123 4.893114 5.858348 4.939284 16 H 1.099204 2.164808 5.575202 6.600829 5.115925 17 H 1.099315 2.165637 5.311002 6.393052 4.922486 18 H 2.182880 3.506297 7.583910 8.663181 7.249005 19 H 2.182123 2.818642 7.193995 8.232132 7.040143 20 H 2.182466 2.819641 6.990468 8.065988 6.900560 11 12 13 14 15 11 H 0.000000 12 H 3.662055 0.000000 13 H 2.626088 1.779765 0.000000 14 H 4.314350 3.062876 2.499263 0.000000 15 H 5.008936 2.497699 3.061018 1.760439 0.000000 16 H 5.706784 2.582391 3.120819 3.076074 2.524523 17 H 5.108657 3.131646 2.573276 2.523810 3.077177 18 H 7.447471 4.910939 4.902560 3.800999 3.801844 19 H 7.166753 4.445373 4.781429 3.155196 2.616100 20 H 6.697564 4.788163 4.441649 2.615888 3.156311 16 17 18 19 20 16 H 0.000000 17 H 1.757636 0.000000 18 H 2.501291 2.501674 0.000000 19 H 2.526858 3.081787 1.770800 0.000000 20 H 3.081775 2.527638 1.770839 1.769646 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4349745 0.7065917 0.6643125 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7974878195 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.003823 -0.014347 -0.000126 Rot= 0.999988 0.004701 -0.000046 0.001182 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316432650 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001512214 -0.005391020 -0.003527083 2 6 0.001726646 0.009306526 0.003979442 3 8 0.000235308 -0.002324653 0.004511599 4 6 -0.000223093 -0.000455721 -0.004428673 5 6 -0.000001032 -0.000003992 -0.000000080 6 6 -0.000008406 0.000019195 0.000002881 7 6 0.000009663 -0.000005154 -0.000011878 8 6 -0.000183503 -0.001139832 -0.000588382 9 1 -0.000038753 0.000064195 -0.000102429 10 1 0.000099512 -0.000152066 0.000218558 11 1 0.000027687 0.000086872 -0.000023399 12 1 -0.000103048 -0.000036974 0.000051644 13 1 -0.000011474 0.000017467 -0.000069909 14 1 -0.000001644 0.000006364 -0.000001228 15 1 -0.000021172 0.000019726 -0.000003413 16 1 0.000001446 -0.000010951 -0.000008338 17 1 0.000003524 -0.000003696 0.000004482 18 1 0.000000479 -0.000001640 -0.000000434 19 1 -0.000000984 0.000003370 -0.000005310 20 1 0.000001059 0.000001986 0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.009306526 RMS 0.001810663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007122641 RMS 0.000975841 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00134 0.00228 0.00243 0.00269 0.00340 Eigenvalues --- 0.03551 0.03694 0.04019 0.04159 0.04622 Eigenvalues --- 0.05207 0.05421 0.05471 0.05891 0.06306 Eigenvalues --- 0.06572 0.07970 0.08296 0.10734 0.11200 Eigenvalues --- 0.12822 0.13899 0.14329 0.14549 0.15045 Eigenvalues --- 0.15428 0.16083 0.16598 0.17763 0.20278 Eigenvalues --- 0.20958 0.23761 0.24295 0.29016 0.29473 Eigenvalues --- 0.30178 0.31478 0.33038 0.33796 0.34283 Eigenvalues --- 0.34478 0.34699 0.34794 0.34820 0.34862 Eigenvalues --- 0.34900 0.34992 0.35102 0.35239 0.35574 Eigenvalues --- 0.37149 0.51698 0.900031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.45465497D-05 EMin= 1.34399019D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963912 RMS(Int)= 0.00005691 Iteration 2 RMS(Cart)= 0.00009281 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001835 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27743 0.00000 0.00000 -0.00052 -0.00052 2.27692 R2 2.58882 0.00048 0.00000 0.00220 0.00220 2.59103 R3 2.86629 -0.00022 0.00000 -0.00036 -0.00036 2.86593 R4 2.71827 -0.00021 0.00000 -0.00003 -0.00003 2.71824 R5 2.87618 -0.00003 0.00000 -0.00012 -0.00012 2.87606 R6 2.07601 0.00003 0.00000 0.00007 0.00007 2.07608 R7 2.07768 0.00007 0.00000 0.00028 0.00028 2.07796 R8 2.89534 -0.00000 0.00000 0.00002 0.00002 2.89536 R9 2.07036 -0.00000 0.00000 0.00000 0.00000 2.07036 R10 2.07215 -0.00001 0.00000 -0.00002 -0.00002 2.07214 R11 2.07233 -0.00000 0.00000 -0.00001 -0.00001 2.07232 R12 2.89933 -0.00000 0.00000 -0.00002 -0.00002 2.89931 R13 2.07719 -0.00001 0.00000 -0.00005 -0.00005 2.07715 R14 2.07741 -0.00001 0.00000 -0.00002 -0.00002 2.07739 R15 2.07459 -0.00000 0.00000 0.00002 0.00002 2.07461 R16 2.07326 -0.00001 0.00000 -0.00003 -0.00003 2.07324 R17 2.06131 0.00004 0.00000 0.00010 0.00010 2.06141 R18 2.07226 -0.00009 0.00000 -0.00004 -0.00004 2.07222 R19 2.06888 0.00000 0.00000 -0.00022 -0.00022 2.06866 A1 2.09576 0.00068 0.00000 0.00265 0.00255 2.09831 A2 2.16110 -0.00002 0.00000 0.00104 0.00094 2.16204 A3 2.02619 -0.00061 0.00000 -0.00330 -0.00340 2.02279 A4 2.07586 -0.00066 0.00000 -0.00482 -0.00482 2.07104 A5 1.88010 0.00009 0.00000 0.00063 0.00063 1.88074 A6 1.90684 -0.00012 0.00000 -0.00060 -0.00060 1.90624 A7 1.93043 -0.00002 0.00000 -0.00025 -0.00025 1.93018 A8 1.93166 0.00004 0.00000 0.00008 0.00008 1.93173 A9 1.92776 -0.00001 0.00000 -0.00005 -0.00005 1.92771 A10 1.88730 0.00002 0.00000 0.00017 0.00017 1.88747 A11 1.94180 0.00000 0.00000 0.00003 0.00003 1.94183 A12 1.93975 -0.00000 0.00000 -0.00000 -0.00000 1.93975 A13 1.94013 0.00000 0.00000 0.00001 0.00001 1.94013 A14 1.88083 -0.00000 0.00000 -0.00001 -0.00001 1.88081 A15 1.88077 -0.00000 0.00000 -0.00002 -0.00002 1.88075 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96702 -0.00000 0.00000 0.00002 0.00002 1.96704 A18 1.90898 0.00000 0.00000 0.00001 0.00001 1.90898 A19 1.90933 -0.00000 0.00000 -0.00001 -0.00001 1.90932 A20 1.91060 -0.00000 0.00000 -0.00003 -0.00003 1.91056 A21 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A22 1.85280 0.00000 0.00000 0.00002 0.00002 1.85282 A23 1.96517 0.00000 0.00000 0.00007 0.00007 1.96525 A24 1.89460 0.00000 0.00000 -0.00001 -0.00001 1.89459 A25 1.89420 -0.00002 0.00000 -0.00018 -0.00018 1.89401 A26 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A27 1.92369 0.00001 0.00000 -0.00000 -0.00000 1.92368 A28 1.86141 0.00001 0.00000 0.00012 0.00012 1.86152 A29 1.90126 0.00025 0.00000 0.00204 0.00204 1.90330 A30 1.92879 -0.00048 0.00000 -0.00107 -0.00107 1.92772 A31 1.93927 0.00013 0.00000 -0.00149 -0.00150 1.93777 A32 1.89241 0.00007 0.00000 -0.00044 -0.00044 1.89197 A33 1.92298 -0.00006 0.00000 0.00090 0.00090 1.92388 A34 1.87861 0.00008 0.00000 0.00006 0.00006 1.87867 D1 -2.19912 -0.00712 0.00000 0.00000 0.00000 -2.19912 D2 0.92593 -0.00345 0.00000 0.02542 0.02543 0.95136 D3 -0.25368 0.00196 0.00000 0.00805 0.00805 -0.24564 D4 1.82363 0.00192 0.00000 0.00813 0.00812 1.83175 D5 -2.37528 0.00179 0.00000 0.00653 0.00653 -2.36875 D6 2.90515 -0.00187 0.00000 -0.01844 -0.01843 2.88672 D7 -1.30072 -0.00191 0.00000 -0.01836 -0.01836 -1.31908 D8 0.78355 -0.00204 0.00000 -0.01996 -0.01995 0.76360 D9 3.02453 -0.00001 0.00000 -0.00043 -0.00043 3.02410 D10 0.92522 -0.00005 0.00000 -0.00056 -0.00056 0.92466 D11 -1.15028 0.00002 0.00000 -0.00024 -0.00024 -1.15052 D12 -3.13446 0.00003 0.00000 -0.00047 -0.00047 -3.13493 D13 1.01669 0.00003 0.00000 -0.00052 -0.00052 1.01618 D14 -0.99998 0.00003 0.00000 -0.00055 -0.00055 -1.00054 D15 -1.05087 -0.00003 0.00000 -0.00076 -0.00076 -1.05164 D16 3.10028 -0.00003 0.00000 -0.00081 -0.00081 3.09947 D17 1.08361 -0.00003 0.00000 -0.00085 -0.00085 1.08276 D18 1.03867 0.00000 0.00000 -0.00054 -0.00054 1.03814 D19 -1.09335 0.00000 0.00000 -0.00058 -0.00058 -1.09394 D20 -3.11003 0.00000 0.00000 -0.00062 -0.00062 -3.11065 D21 -3.14079 0.00000 0.00000 0.00005 0.00005 -3.14074 D22 -1.01126 -0.00000 0.00000 0.00003 0.00003 -1.01124 D23 1.01131 0.00000 0.00000 0.00004 0.00004 1.01136 D24 -1.04478 0.00000 0.00000 0.00005 0.00005 -1.04473 D25 1.08475 -0.00000 0.00000 0.00003 0.00003 1.08477 D26 3.10732 -0.00000 0.00000 0.00004 0.00004 3.10737 D27 1.04620 0.00000 0.00000 0.00005 0.00005 1.04625 D28 -3.10746 -0.00000 0.00000 0.00003 0.00003 -3.10743 D29 -1.08488 -0.00000 0.00000 0.00004 0.00004 -1.08484 D30 3.14128 -0.00001 0.00000 -0.00008 -0.00008 3.14120 D31 -1.02516 -0.00000 0.00000 -0.00004 -0.00004 -1.02520 D32 1.02351 0.00001 0.00000 0.00011 0.00011 1.02362 D33 1.01266 -0.00001 0.00000 -0.00008 -0.00008 1.01258 D34 3.12941 -0.00000 0.00000 -0.00004 -0.00004 3.12937 D35 -1.10510 0.00001 0.00000 0.00011 0.00011 -1.10500 D36 -1.01212 -0.00001 0.00000 -0.00008 -0.00008 -1.01220 D37 1.10463 -0.00000 0.00000 -0.00004 -0.00004 1.10459 D38 -3.12988 0.00001 0.00000 0.00011 0.00011 -3.12978 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.030544 0.001800 NO RMS Displacement 0.009641 0.001200 NO Predicted change in Energy=-3.726396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.737308 -1.045914 2.936147 2 6 0 -0.029107 -0.656218 2.042642 3 8 0 1.307670 -0.961110 2.038468 4 6 0 2.259634 0.111580 1.928076 5 6 0 6.157039 -0.014583 2.219715 6 6 0 4.757057 0.578081 2.029161 7 6 0 3.649227 -0.479700 2.117121 8 6 0 -0.524105 0.168348 0.869996 9 1 0 -1.613775 0.127048 0.840430 10 1 0 -0.220333 1.215939 0.982896 11 1 0 -0.105671 -0.198629 -0.072650 12 1 0 2.049179 0.862906 2.701491 13 1 0 2.180142 0.599634 0.945925 14 1 0 3.805887 -1.254257 1.355040 15 1 0 3.683577 -0.984700 3.090488 16 1 0 4.583350 1.354409 2.787668 17 1 0 4.704666 1.084919 1.055076 18 1 0 6.928804 0.760202 2.153394 19 1 0 6.251782 -0.498140 3.199291 20 1 0 6.374670 -0.769813 1.454958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204892 0.000000 3 O 2.234939 1.371112 0.000000 4 C 3.367145 2.416810 1.438432 0.000000 5 C 7.007777 6.221852 4.944203 3.910337 0.000000 6 C 5.800693 4.942777 3.777230 2.542630 1.532158 7 C 4.498121 3.683320 2.391827 1.521946 2.552641 8 C 2.406007 1.516585 2.448755 2.978583 6.818569 9 H 2.556573 2.137754 3.339793 4.023246 7.893544 10 H 3.032892 2.159769 2.861567 2.874580 6.611715 11 H 3.188999 2.165573 2.652494 3.113487 6.671607 12 H 3.385730 2.657271 2.077611 1.098614 4.228074 13 H 3.896194 2.767802 2.095418 1.099607 4.220843 14 H 4.814970 3.941779 2.606550 2.141210 2.795062 15 H 4.424002 3.871679 2.598507 2.140244 2.795959 16 H 5.838921 5.086496 4.080810 2.771855 2.161760 17 H 6.139541 5.139596 4.085692 2.772670 2.162099 18 H 7.914798 7.101481 5.879904 4.719388 1.095587 19 H 7.015460 6.388457 5.099618 4.233792 1.096527 20 H 7.269827 6.431689 5.104074 4.234880 1.096626 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.422382 4.403634 0.000000 9 H 6.496462 5.449521 1.090853 0.000000 10 H 5.126008 4.374375 1.096572 1.774165 0.000000 11 H 5.354159 4.355842 1.094687 1.792807 1.768707 12 H 2.804596 2.168925 3.233972 4.173999 2.868604 13 H 2.795418 2.166765 2.739475 3.824692 2.478604 14 H 2.171779 1.097838 4.583438 5.616544 4.738229 15 H 2.172800 1.097109 4.895375 5.861799 4.952300 16 H 1.099179 2.164757 5.583037 6.610788 5.133396 17 H 1.099305 2.165623 5.311723 6.394239 4.927271 18 H 2.182908 3.506322 7.585727 8.666050 7.258645 19 H 2.182122 2.818639 7.196004 8.235416 7.052571 20 H 2.182475 2.819692 6.986803 8.062087 6.903631 11 12 13 14 15 11 H 0.000000 12 H 3.669617 0.000000 13 H 2.626720 1.780021 0.000000 14 H 4.295688 3.062896 2.499467 0.000000 15 H 4.998174 2.497243 3.060977 1.760512 0.000000 16 H 5.707913 2.582833 3.120435 3.076038 2.524425 17 H 5.104763 3.132345 2.573060 2.523792 3.077149 18 H 7.440327 4.911385 4.902403 3.801056 3.801884 19 H 7.156292 4.445461 4.781320 3.155215 2.616153 20 H 6.682414 4.788474 4.441685 2.615973 3.156440 16 17 18 19 20 16 H 0.000000 17 H 1.757617 0.000000 18 H 2.501308 2.501706 0.000000 19 H 2.526863 3.081769 1.770785 0.000000 20 H 3.081763 2.527617 1.770825 1.769634 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4385825 0.7061810 0.6642979 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7686568341 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000782 -0.002393 0.001555 Rot= 0.999999 0.001531 -0.000037 0.000529 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.316469894 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000957443 -0.004415754 -0.002684701 2 6 0.001267542 0.006188278 0.001716081 3 8 -0.000265134 -0.001402594 0.005294871 4 6 -0.000100817 -0.000367144 -0.004296142 5 6 -0.000004052 0.000000600 -0.000001966 6 6 0.000005175 0.000002080 -0.000001627 7 6 0.000003652 -0.000002375 -0.000004322 8 6 0.000024748 -0.000041588 -0.000017315 9 1 0.000006505 0.000003670 0.000009739 10 1 0.000017108 0.000011658 -0.000006420 11 1 0.000004614 0.000016468 0.000004847 12 1 0.000004264 0.000002974 -0.000003414 13 1 -0.000004885 0.000004600 -0.000010196 14 1 0.000002453 0.000000349 0.000001296 15 1 -0.000003690 0.000000690 0.000001450 16 1 -0.000001037 -0.000000984 -0.000000017 17 1 0.000001189 -0.000000675 -0.000000620 18 1 -0.000000690 0.000000413 -0.000000861 19 1 -0.000000506 0.000000482 0.000000030 20 1 0.000001004 -0.000001149 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006188278 RMS 0.001409187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006385340 RMS 0.000851808 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-05 DEPred=-3.73D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.1852D+00 1.3270D-01 Trust test= 9.99D-01 RLast= 4.42D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00228 0.00243 0.00269 0.00340 Eigenvalues --- 0.03552 0.03709 0.04019 0.04159 0.04622 Eigenvalues --- 0.05207 0.05421 0.05471 0.05896 0.06287 Eigenvalues --- 0.06573 0.07970 0.08296 0.10735 0.11202 Eigenvalues --- 0.12823 0.13900 0.14327 0.14549 0.15043 Eigenvalues --- 0.15430 0.16081 0.16598 0.17763 0.20295 Eigenvalues --- 0.20960 0.23766 0.24285 0.29015 0.29471 Eigenvalues --- 0.30128 0.31477 0.33027 0.33758 0.34274 Eigenvalues --- 0.34479 0.34695 0.34793 0.34815 0.34862 Eigenvalues --- 0.34880 0.34993 0.35092 0.35243 0.35574 Eigenvalues --- 0.37150 0.51683 0.900001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.53663073D-08 EMin= 1.34663751D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00063428 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27692 -0.00000 0.00000 -0.00002 -0.00002 2.27689 R2 2.59103 0.00003 -0.00000 0.00018 0.00018 2.59120 R3 2.86593 -0.00001 0.00000 -0.00009 -0.00009 2.86584 R4 2.71824 -0.00000 0.00000 -0.00005 -0.00005 2.71819 R5 2.87606 0.00000 0.00000 0.00001 0.00001 2.87607 R6 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 R7 2.07796 0.00001 -0.00000 0.00003 0.00003 2.07799 R8 2.89536 -0.00000 -0.00000 -0.00001 -0.00001 2.89535 R9 2.07036 -0.00000 -0.00000 0.00000 0.00000 2.07036 R10 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R11 2.07232 0.00000 0.00000 0.00000 0.00000 2.07233 R12 2.89931 0.00000 0.00000 0.00000 0.00000 2.89931 R13 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 R14 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07738 R15 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 R16 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R17 2.06141 -0.00001 -0.00000 -0.00001 -0.00001 2.06140 R18 2.07222 0.00002 0.00000 0.00002 0.00002 2.07224 R19 2.06866 -0.00001 0.00000 -0.00001 -0.00001 2.06865 A1 2.09831 -0.00004 -0.00000 -0.00021 -0.00021 2.09810 A2 2.16204 0.00007 -0.00000 0.00039 0.00039 2.16243 A3 2.02279 -0.00005 0.00000 -0.00018 -0.00018 2.02262 A4 2.07104 -0.00000 0.00000 0.00011 0.00012 2.07116 A5 1.88074 0.00000 -0.00000 0.00002 0.00002 1.88076 A6 1.90624 0.00000 0.00000 0.00004 0.00004 1.90629 A7 1.93018 -0.00000 0.00000 0.00000 0.00000 1.93018 A8 1.93173 -0.00000 -0.00000 -0.00002 -0.00002 1.93172 A9 1.92771 0.00000 0.00000 -0.00002 -0.00002 1.92769 A10 1.88747 -0.00000 -0.00000 -0.00003 -0.00003 1.88744 A11 1.94183 -0.00000 -0.00000 -0.00000 -0.00000 1.94183 A12 1.93975 -0.00000 0.00000 -0.00001 -0.00001 1.93974 A13 1.94013 0.00000 -0.00000 0.00001 0.00001 1.94014 A14 1.88081 0.00000 0.00000 0.00000 0.00000 1.88081 A15 1.88075 -0.00000 0.00000 0.00000 0.00000 1.88075 A16 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A17 1.96704 -0.00000 -0.00000 0.00000 0.00000 1.96704 A18 1.90898 0.00000 -0.00000 0.00000 0.00000 1.90899 A19 1.90932 -0.00000 0.00000 -0.00001 -0.00001 1.90931 A20 1.91056 -0.00000 0.00000 -0.00001 -0.00001 1.91056 A21 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91162 A22 1.85282 0.00000 -0.00000 0.00001 0.00001 1.85282 A23 1.96525 0.00000 -0.00000 0.00000 0.00000 1.96525 A24 1.89459 0.00000 0.00000 0.00003 0.00003 1.89462 A25 1.89401 -0.00000 0.00000 -0.00003 -0.00003 1.89398 A26 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A27 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A28 1.86152 0.00000 -0.00000 0.00000 0.00000 1.86152 A29 1.90330 -0.00000 -0.00000 0.00007 0.00007 1.90337 A30 1.92772 -0.00000 0.00000 0.00003 0.00003 1.92774 A31 1.93777 0.00001 0.00000 -0.00009 -0.00009 1.93768 A32 1.89197 0.00000 0.00000 0.00007 0.00007 1.89204 A33 1.92388 0.00001 -0.00000 0.00005 0.00005 1.92394 A34 1.87867 -0.00001 -0.00000 -0.00012 -0.00012 1.87854 D1 -2.19912 -0.00639 -0.00000 0.00000 0.00000 -2.19912 D2 0.95136 -0.00396 -0.00001 0.00013 0.00012 0.95148 D3 -0.24564 0.00127 -0.00000 0.00140 0.00140 -0.24423 D4 1.83175 0.00127 -0.00000 0.00154 0.00154 1.83330 D5 -2.36875 0.00126 -0.00000 0.00135 0.00135 -2.36741 D6 2.88672 -0.00126 0.00000 0.00127 0.00127 2.88799 D7 -1.31908 -0.00126 0.00000 0.00141 0.00141 -1.31767 D8 0.76360 -0.00127 0.00000 0.00121 0.00122 0.76481 D9 3.02410 0.00000 0.00000 0.00067 0.00067 3.02477 D10 0.92466 0.00000 0.00000 0.00065 0.00065 0.92532 D11 -1.15052 0.00000 0.00000 0.00066 0.00066 -1.14986 D12 -3.13493 -0.00000 0.00000 -0.00001 -0.00001 -3.13495 D13 1.01618 -0.00000 0.00000 -0.00003 -0.00003 1.01615 D14 -1.00054 -0.00000 0.00000 -0.00003 -0.00003 -1.00057 D15 -1.05164 0.00000 0.00000 0.00004 0.00004 -1.05159 D16 3.09947 0.00000 0.00000 0.00003 0.00003 3.09950 D17 1.08276 0.00000 0.00000 0.00003 0.00003 1.08279 D18 1.03814 -0.00000 0.00000 -0.00001 -0.00001 1.03812 D19 -1.09394 0.00000 0.00000 -0.00003 -0.00003 -1.09397 D20 -3.11065 0.00000 0.00000 -0.00003 -0.00003 -3.11068 D21 -3.14074 0.00000 -0.00000 -0.00001 -0.00001 -3.14075 D22 -1.01124 -0.00000 -0.00000 -0.00001 -0.00001 -1.01125 D23 1.01136 0.00000 -0.00000 -0.00001 -0.00001 1.01135 D24 -1.04473 0.00000 -0.00000 -0.00001 -0.00001 -1.04474 D25 1.08477 -0.00000 -0.00000 -0.00002 -0.00002 1.08475 D26 3.10737 -0.00000 -0.00000 -0.00001 -0.00001 3.10735 D27 1.04625 0.00000 -0.00000 -0.00001 -0.00001 1.04624 D28 -3.10743 -0.00000 -0.00000 -0.00002 -0.00002 -3.10745 D29 -1.08484 0.00000 -0.00000 -0.00001 -0.00001 -1.08485 D30 3.14120 -0.00000 0.00000 -0.00006 -0.00006 3.14114 D31 -1.02520 0.00000 0.00000 -0.00002 -0.00002 -1.02522 D32 1.02362 0.00000 -0.00000 -0.00002 -0.00002 1.02359 D33 1.01258 -0.00000 0.00000 -0.00006 -0.00006 1.01252 D34 3.12937 0.00000 0.00000 -0.00002 -0.00002 3.12935 D35 -1.10500 0.00000 -0.00000 -0.00002 -0.00002 -1.10502 D36 -1.01220 -0.00000 0.00000 -0.00006 -0.00006 -1.01226 D37 1.10459 0.00000 0.00000 -0.00003 -0.00003 1.10456 D38 -3.12978 0.00000 -0.00000 -0.00003 -0.00003 -3.12981 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-4.035028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.737534 -1.045926 2.936135 2 6 0 -0.029348 -0.656139 2.042674 3 8 0 1.307558 -0.960892 2.038896 4 6 0 2.259530 0.111770 1.928644 5 6 0 6.156995 -0.014596 2.219443 6 6 0 4.757000 0.578159 2.029310 7 6 0 3.649153 -0.479612 2.117190 8 6 0 -0.523897 0.168071 0.869651 9 1 0 -1.613608 0.127835 0.840378 10 1 0 -0.218981 1.215436 0.981646 11 1 0 -0.106005 -0.199984 -0.072809 12 1 0 2.049307 0.862890 2.702322 13 1 0 2.179854 0.600147 0.946652 14 1 0 3.805638 -1.253953 1.354854 15 1 0 3.683684 -0.984895 3.090406 16 1 0 4.583450 1.354283 2.788063 17 1 0 4.704448 1.085263 1.055372 18 1 0 6.928769 0.760186 2.153182 19 1 0 6.251905 -0.498409 3.198876 20 1 0 6.374466 -0.769634 1.454449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204879 0.000000 3 O 2.234875 1.371206 0.000000 4 C 3.367149 2.416951 1.438405 0.000000 5 C 7.007983 6.222031 4.944201 3.910341 0.000000 6 C 5.800852 4.942954 3.777224 2.542637 1.532155 7 C 4.498267 3.683488 2.391826 1.521951 2.552639 8 C 2.406197 1.516537 2.448656 2.978608 6.818331 9 H 2.556837 2.137759 3.339907 4.023156 7.893313 10 H 3.033592 2.159754 2.860857 2.873657 6.610461 11 H 3.188759 2.165461 2.652628 3.114283 6.671878 12 H 3.385961 2.657704 2.077620 1.098614 4.228032 13 H 3.895992 2.767687 2.095409 1.099622 4.220848 14 H 4.814991 3.941776 2.606569 2.141234 2.795067 15 H 4.424329 3.872005 2.598504 2.140229 2.795949 16 H 5.839160 5.086777 4.080778 2.771830 2.161759 17 H 6.139577 5.139657 4.085699 2.772709 2.162093 18 H 7.915001 7.101660 5.879896 4.719390 1.095587 19 H 7.015773 6.388726 5.099609 4.233776 1.096527 20 H 7.269957 6.431775 5.104089 4.234906 1.096627 6 7 8 9 10 6 C 0.000000 7 C 1.534251 0.000000 8 C 5.422255 4.403430 0.000000 9 H 6.496230 5.449394 1.090846 0.000000 10 H 5.124852 4.373227 1.096581 1.774209 0.000000 11 H 5.354739 4.356087 1.094682 1.792831 1.768631 12 H 2.804570 2.168917 3.234631 4.174218 2.868823 13 H 2.795409 2.166767 2.739140 3.824229 2.476735 14 H 2.171777 1.097837 4.582843 5.616249 4.736531 15 H 2.172803 1.097112 4.895388 5.861919 4.951679 16 H 1.099178 2.164752 5.583224 6.610687 5.132812 17 H 1.099305 2.165627 5.311434 6.393804 4.925702 18 H 2.182901 3.506319 7.585531 8.665767 7.257415 19 H 2.182115 2.818637 7.195900 8.235350 7.051648 20 H 2.182478 2.819693 6.986323 8.061754 6.902000 11 12 13 14 15 11 H 0.000000 12 H 3.671025 0.000000 13 H 2.627672 1.780016 0.000000 14 H 4.295349 3.062906 2.499498 0.000000 15 H 4.998375 2.497219 3.060971 1.760513 0.000000 16 H 5.708880 2.582769 3.120383 3.076032 2.524429 17 H 5.105400 3.132358 2.573079 2.523783 3.077154 18 H 7.440766 4.911338 4.902399 3.801056 3.801878 19 H 7.156535 4.445394 4.781311 3.155232 2.616141 20 H 6.682330 4.788457 4.441726 2.615982 3.156423 16 17 18 19 20 16 H 0.000000 17 H 1.757620 0.000000 18 H 2.501309 2.501692 0.000000 19 H 2.526852 3.081761 1.770786 0.000000 20 H 3.081767 2.527620 1.770827 1.769635 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4385124 0.7061733 0.6642925 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7674519702 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000076 -0.000175 0.000042 Rot= 1.000000 0.000032 0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316469945 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000998495 -0.004389822 -0.002707754 2 6 0.001373127 0.006150027 0.001740773 3 8 -0.000292474 -0.001396703 0.005286641 4 6 -0.000097783 -0.000361496 -0.004315031 5 6 -0.000002612 0.000000661 -0.000000827 6 6 0.000002971 0.000000696 -0.000001254 7 6 0.000001727 -0.000001355 0.000000514 8 6 0.000001096 -0.000017669 -0.000002367 9 1 0.000002481 0.000002252 0.000003836 10 1 0.000007474 0.000004431 -0.000003082 11 1 0.000002554 0.000006330 0.000002500 12 1 -0.000000430 0.000002198 -0.000000203 13 1 0.000001078 0.000000844 -0.000002442 14 1 0.000000244 0.000000356 0.000000440 15 1 -0.000001318 0.000000235 0.000000402 16 1 -0.000000103 -0.000000259 -0.000000183 17 1 0.000000088 -0.000000415 -0.000000615 18 1 -0.000000100 0.000000124 -0.000000845 19 1 0.000000039 0.000000170 -0.000000083 20 1 0.000000437 -0.000000606 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150027 RMS 0.001408801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006384058 RMS 0.000851578 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.08D-08 DEPred=-4.04D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.59D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00112 0.00228 0.00244 0.00272 0.00384 Eigenvalues --- 0.03552 0.03715 0.04019 0.04159 0.04622 Eigenvalues --- 0.05187 0.05420 0.05470 0.05820 0.06076 Eigenvalues --- 0.06585 0.07970 0.08295 0.10737 0.11165 Eigenvalues --- 0.12809 0.13852 0.14245 0.14528 0.15025 Eigenvalues --- 0.15424 0.16082 0.16598 0.17752 0.19659 Eigenvalues --- 0.20903 0.22236 0.24270 0.28838 0.29471 Eigenvalues --- 0.29560 0.31477 0.33056 0.33891 0.34323 Eigenvalues --- 0.34494 0.34681 0.34794 0.34798 0.34854 Eigenvalues --- 0.34865 0.34993 0.35079 0.35221 0.35566 Eigenvalues --- 0.37148 0.51055 0.899971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.77458358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74472 -0.74472 Iteration 1 RMS(Cart)= 0.00061765 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27689 -0.00000 -0.00002 0.00001 -0.00001 2.27688 R2 2.59120 0.00001 0.00013 -0.00007 0.00006 2.59127 R3 2.86584 -0.00001 -0.00007 0.00002 -0.00005 2.86579 R4 2.71819 -0.00000 -0.00004 0.00002 -0.00002 2.71818 R5 2.87607 0.00000 0.00001 -0.00000 0.00001 2.87608 R6 2.07608 0.00000 -0.00000 -0.00000 -0.00000 2.07608 R7 2.07799 0.00000 0.00002 -0.00001 0.00001 2.07800 R8 2.89535 -0.00000 -0.00000 -0.00000 -0.00001 2.89535 R9 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R10 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R11 2.07233 0.00000 0.00000 -0.00000 0.00000 2.07233 R12 2.89931 0.00000 0.00000 0.00000 0.00000 2.89932 R13 2.07715 -0.00000 -0.00000 0.00000 0.00000 2.07715 R14 2.07738 0.00000 -0.00000 -0.00000 -0.00000 2.07738 R15 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 R16 2.07324 0.00000 0.00000 -0.00000 0.00000 2.07324 R17 2.06140 -0.00000 -0.00001 -0.00000 -0.00001 2.06139 R18 2.07224 0.00001 0.00001 -0.00001 0.00001 2.07225 R19 2.06865 -0.00000 -0.00001 0.00001 0.00000 2.06865 A1 2.09810 0.00001 -0.00016 0.00011 -0.00005 2.09805 A2 2.16243 -0.00001 0.00029 -0.00015 0.00013 2.16256 A3 2.02262 -0.00002 -0.00013 0.00005 -0.00008 2.02254 A4 2.07116 -0.00000 0.00009 -0.00000 0.00009 2.07124 A5 1.88076 -0.00000 0.00001 -0.00002 -0.00001 1.88075 A6 1.90629 0.00000 0.00003 0.00002 0.00005 1.90634 A7 1.93018 0.00000 0.00000 -0.00001 -0.00001 1.93017 A8 1.93172 0.00000 -0.00001 0.00000 -0.00001 1.93171 A9 1.92769 -0.00000 -0.00001 -0.00000 -0.00002 1.92767 A10 1.88744 -0.00000 -0.00002 0.00001 -0.00001 1.88743 A11 1.94183 -0.00000 -0.00000 0.00000 -0.00000 1.94183 A12 1.93974 -0.00000 -0.00000 0.00000 -0.00000 1.93974 A13 1.94014 0.00000 0.00001 -0.00000 0.00000 1.94015 A14 1.88081 0.00000 0.00000 -0.00000 0.00000 1.88081 A15 1.88075 -0.00000 0.00000 -0.00000 -0.00000 1.88075 A16 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A17 1.96704 -0.00000 0.00000 -0.00000 -0.00000 1.96704 A18 1.90899 0.00000 0.00000 -0.00000 -0.00000 1.90899 A19 1.90931 -0.00000 -0.00000 0.00000 0.00000 1.90931 A20 1.91056 -0.00000 -0.00001 0.00000 -0.00000 1.91055 A21 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A22 1.85282 0.00000 0.00000 -0.00000 0.00000 1.85283 A23 1.96525 0.00000 0.00000 -0.00000 0.00000 1.96525 A24 1.89462 0.00000 0.00002 -0.00002 0.00000 1.89462 A25 1.89398 -0.00000 -0.00002 0.00001 -0.00001 1.89397 A26 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A27 1.92368 0.00000 0.00000 0.00001 0.00001 1.92369 A28 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A29 1.90337 -0.00000 0.00005 0.00000 0.00006 1.90343 A30 1.92774 -0.00000 0.00002 0.00002 0.00004 1.92778 A31 1.93768 0.00000 -0.00007 -0.00002 -0.00009 1.93759 A32 1.89204 0.00000 0.00005 0.00002 0.00007 1.89210 A33 1.92394 0.00000 0.00004 0.00000 0.00004 1.92398 A34 1.87854 -0.00001 -0.00009 -0.00002 -0.00011 1.87843 D1 -2.19912 -0.00638 0.00000 0.00000 -0.00000 -2.19912 D2 0.95148 -0.00395 0.00009 -0.00001 0.00008 0.95156 D3 -0.24423 0.00127 0.00104 0.00029 0.00133 -0.24290 D4 1.83330 0.00127 0.00115 0.00033 0.00148 1.83477 D5 -2.36741 0.00126 0.00100 0.00030 0.00130 -2.36611 D6 2.88799 -0.00126 0.00095 0.00030 0.00125 2.88923 D7 -1.31767 -0.00126 0.00105 0.00034 0.00139 -1.31628 D8 0.76481 -0.00127 0.00091 0.00031 0.00122 0.76603 D9 3.02477 -0.00000 0.00050 -0.00123 -0.00073 3.02404 D10 0.92532 -0.00000 0.00049 -0.00122 -0.00074 0.92458 D11 -1.14986 -0.00000 0.00049 -0.00125 -0.00076 -1.15062 D12 -3.13495 -0.00000 -0.00001 -0.00008 -0.00009 -3.13504 D13 1.01615 -0.00000 -0.00002 -0.00007 -0.00009 1.01606 D14 -1.00057 0.00000 -0.00002 -0.00006 -0.00009 -1.00065 D15 -1.05159 -0.00000 0.00003 -0.00007 -0.00004 -1.05163 D16 3.09950 0.00000 0.00002 -0.00006 -0.00004 3.09946 D17 1.08279 0.00000 0.00002 -0.00006 -0.00004 1.08275 D18 1.03812 -0.00000 -0.00001 -0.00006 -0.00007 1.03806 D19 -1.09397 -0.00000 -0.00002 -0.00004 -0.00006 -1.09403 D20 -3.11068 0.00000 -0.00002 -0.00004 -0.00006 -3.11074 D21 -3.14075 0.00000 -0.00000 -0.00000 -0.00001 -3.14076 D22 -1.01125 -0.00000 -0.00001 -0.00000 -0.00001 -1.01126 D23 1.01135 0.00000 -0.00001 -0.00000 -0.00001 1.01134 D24 -1.04474 0.00000 -0.00001 -0.00000 -0.00001 -1.04475 D25 1.08475 -0.00000 -0.00001 0.00000 -0.00001 1.08474 D26 3.10735 -0.00000 -0.00001 0.00000 -0.00001 3.10734 D27 1.04624 0.00000 -0.00001 -0.00000 -0.00001 1.04623 D28 -3.10745 -0.00000 -0.00001 0.00000 -0.00001 -3.10746 D29 -1.08485 0.00000 -0.00001 0.00000 -0.00001 -1.08485 D30 3.14114 -0.00000 -0.00004 0.00004 -0.00001 3.14113 D31 -1.02522 -0.00000 -0.00002 0.00001 -0.00000 -1.02523 D32 1.02359 0.00000 -0.00002 0.00002 -0.00000 1.02359 D33 1.01252 -0.00000 -0.00004 0.00004 -0.00000 1.01252 D34 3.12935 0.00000 -0.00002 0.00001 -0.00000 3.12935 D35 -1.10502 0.00000 -0.00002 0.00002 0.00000 -1.10502 D36 -1.01226 -0.00000 -0.00005 0.00004 -0.00001 -1.01227 D37 1.10456 -0.00000 -0.00002 0.00001 -0.00000 1.10456 D38 -3.12981 0.00000 -0.00002 0.00002 -0.00000 -3.12981 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002694 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.449393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.737121 -1.046633 2.936071 2 6 0 -0.029297 -0.656364 2.042541 3 8 0 1.307666 -0.961011 2.038214 4 6 0 2.259601 0.111691 1.928149 5 6 0 6.157010 -0.014506 2.219781 6 6 0 4.757038 0.578177 2.029276 7 6 0 3.649208 -0.479622 2.117054 8 6 0 -0.524175 0.168223 0.869953 9 1 0 -1.613943 0.129028 0.841651 10 1 0 -0.218082 1.215298 0.981491 11 1 0 -0.107430 -0.200324 -0.072824 12 1 0 2.049189 0.862865 2.701721 13 1 0 2.180149 0.600005 0.946099 14 1 0 3.805882 -1.254048 1.354845 15 1 0 3.683543 -0.984788 3.090340 16 1 0 4.583300 1.354388 2.787897 17 1 0 4.704676 1.085155 1.055263 18 1 0 6.928770 0.760293 2.153578 19 1 0 6.251730 -0.498185 3.199299 20 1 0 6.374670 -0.769640 1.454934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204873 0.000000 3 O 2.234867 1.371240 0.000000 4 C 3.367190 2.417033 1.438397 0.000000 5 C 7.007667 6.222041 4.944186 3.910341 0.000000 6 C 5.800696 4.943002 3.777214 2.542642 1.532151 7 C 4.498019 3.683502 2.391813 1.521954 2.552637 8 C 2.406255 1.516513 2.448600 2.978655 6.818626 9 H 2.556870 2.137774 3.340021 4.023074 7.893513 10 H 3.034158 2.159765 2.860225 2.872807 6.609657 11 H 3.188447 2.165375 2.652852 3.115138 6.673363 12 H 3.385945 2.657569 2.077648 1.098612 4.228031 13 H 3.896391 2.768085 2.095402 1.099630 4.220819 14 H 4.814787 3.941922 2.606520 2.141239 2.795063 15 H 4.423788 3.871811 2.598524 2.140225 2.795954 16 H 5.838985 5.086721 4.080794 2.771830 2.161756 17 H 6.139635 5.139854 4.085666 2.772716 2.162090 18 H 7.914744 7.101686 5.879882 4.719390 1.095587 19 H 7.015278 6.388616 5.099618 4.233776 1.096528 20 H 7.269667 6.431866 5.104054 4.234910 1.096628 6 7 8 9 10 6 C 0.000000 7 C 1.534253 0.000000 8 C 5.422481 4.403645 0.000000 9 H 6.496275 5.449575 1.090839 0.000000 10 H 5.124021 4.372435 1.096585 1.774251 0.000000 11 H 5.356113 4.357282 1.094683 1.792852 1.768562 12 H 2.804582 2.168910 3.234208 4.173357 2.867736 13 H 2.795373 2.166764 2.739635 3.824638 2.476155 14 H 2.171774 1.097836 4.583380 5.617007 4.735963 15 H 2.172811 1.097112 4.895349 5.861786 4.950787 16 H 1.099179 2.164752 5.583171 6.610234 5.131833 17 H 1.099305 2.165627 5.311872 6.394118 4.925030 18 H 2.182897 3.506316 7.585818 8.665887 7.256604 19 H 2.182112 2.818638 7.196030 8.235333 7.050756 20 H 2.182478 2.819690 6.986834 8.062360 6.901340 11 12 13 14 15 11 H 0.000000 12 H 3.671440 0.000000 13 H 2.629020 1.780015 0.000000 14 H 4.296812 3.062902 2.499519 0.000000 15 H 4.999247 2.497190 3.060969 1.760514 0.000000 16 H 5.709974 2.582778 3.120329 3.076029 2.524436 17 H 5.106995 3.132387 2.573038 2.523777 3.077160 18 H 7.442296 4.911344 4.902357 3.801049 3.801885 19 H 7.157823 4.445379 4.781287 3.155235 2.616150 20 H 6.683995 4.788459 4.441717 2.615977 3.156422 16 17 18 19 20 16 H 0.000000 17 H 1.757623 0.000000 18 H 2.501308 2.501685 0.000000 19 H 2.526843 3.081758 1.770786 0.000000 20 H 3.081767 2.527624 1.770826 1.769636 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4381266 0.7061808 0.6642886 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7667272965 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000044 0.000317 -0.000055 Rot= 1.000000 -0.000098 -0.000004 -0.000029 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316469962 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001008790 -0.004381505 -0.002714117 2 6 0.001407206 0.006140454 0.001744898 3 8 -0.000302381 -0.001403094 0.005289284 4 6 -0.000098681 -0.000355933 -0.004323650 5 6 -0.000000824 0.000000200 -0.000000439 6 6 0.000000789 0.000000079 -0.000000844 7 6 0.000001116 -0.000000389 0.000002132 8 6 -0.000000260 -0.000003569 0.000002332 9 1 -0.000000043 0.000000300 0.000000006 10 1 0.000002797 0.000001422 -0.000000075 11 1 0.000000132 0.000000190 0.000000632 12 1 -0.000001638 0.000001608 0.000001925 13 1 0.000001111 0.000000253 0.000000374 14 1 -0.000000550 0.000000048 0.000000050 15 1 -0.000000363 0.000000312 -0.000000213 16 1 0.000000111 0.000000050 -0.000000462 17 1 -0.000000130 -0.000000261 -0.000000552 18 1 0.000000137 -0.000000023 -0.000000727 19 1 0.000000166 0.000000185 -0.000000295 20 1 0.000000095 -0.000000325 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.006140454 RMS 0.001409366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006383375 RMS 0.000851497 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-08 DEPred=-1.45D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.52D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00082 0.00228 0.00244 0.00271 0.00368 Eigenvalues --- 0.03553 0.03707 0.04019 0.04159 0.04622 Eigenvalues --- 0.05203 0.05420 0.05471 0.05776 0.06166 Eigenvalues --- 0.06605 0.07968 0.08293 0.10745 0.11178 Eigenvalues --- 0.12832 0.13844 0.14394 0.14535 0.15027 Eigenvalues --- 0.15463 0.16082 0.16597 0.17752 0.20779 Eigenvalues --- 0.21118 0.23369 0.24283 0.28587 0.29356 Eigenvalues --- 0.29483 0.31478 0.33112 0.33952 0.34301 Eigenvalues --- 0.34541 0.34658 0.34752 0.34797 0.34838 Eigenvalues --- 0.34873 0.35020 0.35061 0.35563 0.35861 Eigenvalues --- 0.37159 0.50630 0.900481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.69905317D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68698 -0.80963 0.12265 Iteration 1 RMS(Cart)= 0.00043431 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27688 -0.00000 -0.00000 0.00000 -0.00000 2.27688 R2 2.59127 -0.00000 0.00002 -0.00001 0.00001 2.59128 R3 2.86579 -0.00000 -0.00002 0.00000 -0.00002 2.86578 R4 2.71818 0.00000 -0.00001 0.00001 0.00001 2.71818 R5 2.87608 0.00000 0.00000 0.00000 0.00000 2.87608 R6 2.07608 0.00000 -0.00000 0.00001 0.00000 2.07608 R7 2.07800 -0.00000 0.00001 -0.00000 0.00000 2.07800 R8 2.89535 -0.00000 -0.00000 0.00000 -0.00000 2.89534 R9 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R10 2.07214 0.00000 0.00000 -0.00000 0.00000 2.07214 R11 2.07233 0.00000 0.00000 -0.00000 0.00000 2.07233 R12 2.89932 0.00000 0.00000 -0.00000 0.00000 2.89932 R13 2.07715 -0.00000 0.00000 -0.00000 0.00000 2.07715 R14 2.07738 0.00000 -0.00000 0.00000 -0.00000 2.07738 R15 2.07461 -0.00000 -0.00000 0.00000 -0.00000 2.07461 R16 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 R17 2.06139 -0.00000 -0.00001 0.00000 -0.00000 2.06138 R18 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 R19 2.06865 -0.00000 0.00000 0.00000 0.00001 2.06866 A1 2.09805 0.00002 -0.00001 0.00002 0.00001 2.09806 A2 2.16256 -0.00003 0.00004 -0.00002 0.00003 2.16259 A3 2.02254 -0.00001 -0.00004 0.00000 -0.00003 2.02250 A4 2.07124 -0.00001 0.00004 -0.00007 -0.00002 2.07122 A5 1.88075 -0.00000 -0.00001 -0.00000 -0.00001 1.88073 A6 1.90634 -0.00000 0.00003 -0.00002 0.00001 1.90635 A7 1.93017 0.00000 -0.00000 0.00001 0.00000 1.93018 A8 1.93171 0.00000 -0.00001 -0.00000 -0.00001 1.93170 A9 1.92767 -0.00000 -0.00001 0.00001 -0.00000 1.92767 A10 1.88743 -0.00000 -0.00000 0.00000 0.00000 1.88744 A11 1.94183 -0.00000 -0.00000 0.00000 0.00000 1.94183 A12 1.93974 0.00000 0.00000 -0.00000 -0.00000 1.93974 A13 1.94015 0.00000 0.00000 0.00000 0.00000 1.94015 A14 1.88081 -0.00000 0.00000 -0.00000 -0.00000 1.88081 A15 1.88075 -0.00000 -0.00000 -0.00000 -0.00000 1.88075 A16 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A17 1.96704 -0.00000 -0.00000 -0.00000 -0.00000 1.96704 A18 1.90899 0.00000 -0.00000 0.00000 -0.00000 1.90899 A19 1.90931 0.00000 0.00000 0.00000 0.00000 1.90932 A20 1.91055 -0.00000 -0.00000 -0.00000 -0.00000 1.91055 A21 1.91162 0.00000 -0.00000 0.00000 -0.00000 1.91162 A22 1.85283 0.00000 0.00000 -0.00000 0.00000 1.85283 A23 1.96525 0.00000 -0.00000 0.00000 0.00000 1.96525 A24 1.89462 -0.00000 -0.00000 -0.00001 -0.00001 1.89461 A25 1.89397 -0.00000 -0.00000 0.00000 -0.00000 1.89397 A26 1.92152 0.00000 -0.00000 -0.00000 -0.00000 1.92152 A27 1.92369 0.00000 0.00001 0.00000 0.00001 1.92370 A28 1.86152 0.00000 0.00000 0.00000 0.00000 1.86152 A29 1.90343 0.00000 0.00003 0.00000 0.00003 1.90346 A30 1.92778 -0.00000 0.00002 0.00000 0.00003 1.92781 A31 1.93759 -0.00000 -0.00005 -0.00001 -0.00006 1.93753 A32 1.89210 0.00000 0.00004 0.00000 0.00004 1.89215 A33 1.92398 -0.00000 0.00002 -0.00002 -0.00000 1.92398 A34 1.87843 -0.00000 -0.00006 0.00002 -0.00004 1.87839 D1 -2.19912 -0.00638 -0.00000 0.00000 -0.00000 -2.19912 D2 0.95156 -0.00395 0.00004 -0.00002 0.00003 0.95158 D3 -0.24290 0.00127 0.00074 -0.00002 0.00073 -0.24218 D4 1.83477 0.00127 0.00082 -0.00001 0.00081 1.83559 D5 -2.36611 0.00126 0.00073 0.00001 0.00074 -2.36537 D6 2.88923 -0.00126 0.00070 -0.00000 0.00070 2.88993 D7 -1.31628 -0.00126 0.00078 0.00000 0.00079 -1.31549 D8 0.76603 -0.00127 0.00069 0.00002 0.00071 0.76674 D9 3.02404 -0.00000 -0.00058 -0.00001 -0.00059 3.02345 D10 0.92458 -0.00000 -0.00059 0.00001 -0.00058 0.92400 D11 -1.15062 -0.00000 -0.00060 0.00001 -0.00059 -1.15121 D12 -3.13504 0.00000 -0.00006 -0.00001 -0.00007 -3.13511 D13 1.01606 0.00000 -0.00006 -0.00001 -0.00006 1.01600 D14 -1.00065 0.00000 -0.00006 -0.00000 -0.00006 -1.00071 D15 -1.05163 -0.00000 -0.00003 -0.00003 -0.00007 -1.05170 D16 3.09946 -0.00000 -0.00003 -0.00003 -0.00006 3.09940 D17 1.08275 -0.00000 -0.00003 -0.00003 -0.00005 1.08270 D18 1.03806 -0.00000 -0.00004 -0.00002 -0.00007 1.03799 D19 -1.09403 -0.00000 -0.00004 -0.00002 -0.00006 -1.09409 D20 -3.11074 -0.00000 -0.00004 -0.00002 -0.00006 -3.11080 D21 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D22 -1.01126 -0.00000 -0.00001 0.00000 -0.00000 -1.01126 D23 1.01134 0.00000 -0.00000 0.00000 0.00000 1.01134 D24 -1.04475 0.00000 -0.00001 0.00000 -0.00000 -1.04475 D25 1.08474 -0.00000 -0.00001 0.00000 -0.00000 1.08474 D26 3.10734 0.00000 -0.00000 0.00000 -0.00000 3.10734 D27 1.04623 0.00000 -0.00000 0.00000 -0.00000 1.04623 D28 -3.10746 -0.00000 -0.00001 0.00000 -0.00000 -3.10746 D29 -1.08485 0.00000 -0.00000 0.00000 0.00000 -1.08485 D30 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 D31 -1.02523 -0.00000 -0.00000 0.00000 0.00000 -1.02523 D32 1.02359 0.00000 0.00000 0.00000 0.00001 1.02360 D33 1.01252 0.00000 0.00000 0.00001 0.00001 1.01253 D34 3.12935 -0.00000 0.00000 0.00000 0.00000 3.12935 D35 -1.10502 0.00000 0.00000 0.00000 0.00001 -1.10501 D36 -1.01227 0.00000 0.00000 0.00001 0.00001 -1.01226 D37 1.10456 -0.00000 -0.00000 0.00000 0.00000 1.10456 D38 -3.12981 0.00000 0.00000 0.00000 0.00001 -3.12980 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001711 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-7.802605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2049 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3712 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.522 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0966 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2093 -DE/DX = 0.0 ! ! A2 A(1,2,8) 123.9057 -DE/DX = 0.0 ! ! A3 A(3,2,8) 115.8827 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.6734 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7588 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2252 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5907 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6786 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4476 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.142 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2584 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1389 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1621 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7627 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7591 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5864 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7031 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3769 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3956 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4667 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5276 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1592 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6006 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5538 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5167 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0952 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2195 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6574 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.0582 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.4539 -DE/DX = 0.0 ! ! A31 A(2,8,11) 111.0157 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.4096 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2357 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.6261 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0001 -DE/DX = -0.0064 ! ! D2 D(8,2,3,4) 54.5203 -DE/DX = -0.004 ! ! D3 D(1,2,8,9) -13.9173 -DE/DX = 0.0013 ! ! D4 D(1,2,8,10) 105.1247 -DE/DX = 0.0013 ! ! D5 D(1,2,8,11) -135.5679 -DE/DX = 0.0013 ! ! D6 D(3,2,8,9) 165.5409 -DE/DX = -0.0013 ! ! D7 D(3,2,8,10) -75.417 -DE/DX = -0.0013 ! ! D8 D(3,2,8,11) 43.8903 -DE/DX = -0.0013 ! ! D9 D(2,3,4,7) 173.2648 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 52.9744 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -65.9256 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.6243 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.2159 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.3332 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2541 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5861 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.037 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.4763 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.6834 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.2325 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9521 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.941 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9456 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8599 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1511 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0377 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9448 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0442 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1576 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9734 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7412 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6474 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0131 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2984 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3129 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9987 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2866 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470721 RMS(Int)= 0.00407517 Iteration 2 RMS(Cart)= 0.00015207 RMS(Int)= 0.00407322 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00407322 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407322 Iteration 1 RMS(Cart)= 0.00562307 RMS(Int)= 0.00155774 Iteration 2 RMS(Cart)= 0.00215024 RMS(Int)= 0.00173191 Iteration 3 RMS(Cart)= 0.00082218 RMS(Int)= 0.00187658 Iteration 4 RMS(Cart)= 0.00031438 RMS(Int)= 0.00194049 Iteration 5 RMS(Cart)= 0.00012021 RMS(Int)= 0.00196602 Iteration 6 RMS(Cart)= 0.00004596 RMS(Int)= 0.00197594 Iteration 7 RMS(Cart)= 0.00001758 RMS(Int)= 0.00197975 Iteration 8 RMS(Cart)= 0.00000672 RMS(Int)= 0.00198121 Iteration 9 RMS(Cart)= 0.00000257 RMS(Int)= 0.00198177 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.721877 -0.997477 2.962183 2 6 0 -0.027952 -0.648302 2.041078 3 8 0 1.308582 -0.954645 2.029075 4 6 0 2.261769 0.118499 1.935207 5 6 0 6.159436 -0.017568 2.218864 6 6 0 4.759977 0.579995 2.040185 7 6 0 3.650865 -0.477650 2.112340 8 6 0 -0.534301 0.151916 0.856551 9 1 0 -1.624782 0.124669 0.848258 10 1 0 -0.214532 1.197883 0.935820 11 1 0 -0.138453 -0.245340 -0.083613 12 1 0 2.053486 0.857170 2.721310 13 1 0 2.181534 0.622958 0.961404 14 1 0 3.805370 -1.239726 1.337335 15 1 0 3.685964 -0.998705 3.077195 16 1 0 4.588409 1.343937 2.811659 17 1 0 4.706839 1.102898 1.074659 18 1 0 6.932133 0.757201 2.164165 19 1 0 6.254969 -0.517319 3.190212 20 1 0 6.374946 -0.760394 1.441445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204943 0.000000 3 O 2.235014 1.371245 0.000000 4 C 3.346972 2.417026 1.438407 0.000000 5 C 6.990366 6.221994 4.944180 3.910344 0.000000 6 C 5.778341 4.942973 3.777217 2.542645 1.532153 7 C 4.484788 3.683463 2.391808 1.521959 2.552636 8 C 2.406236 1.516523 2.448573 2.997102 6.833062 9 H 2.557953 2.137795 3.341238 4.035687 7.905241 10 H 3.030371 2.159816 2.854551 2.880262 6.614454 11 H 3.191076 2.165387 2.657156 3.157385 6.709448 12 H 3.346696 2.657357 2.077678 1.098624 4.228054 13 H 3.880556 2.768325 2.095423 1.099640 4.220804 14 H 4.816095 3.942004 2.606477 2.141245 2.795066 15 H 4.409341 3.871627 2.598546 2.140237 2.795966 16 H 5.805516 5.086610 4.080831 2.771845 2.161765 17 H 6.119255 5.139933 4.085651 2.772716 2.162103 18 H 7.893009 7.101646 5.879880 4.719393 1.095591 19 H 6.997066 6.388487 5.099631 4.233787 1.096538 20 H 7.261801 6.431892 5.104027 4.234913 1.096638 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.441840 4.414632 0.000000 9 H 6.511003 5.458310 1.090852 0.000000 10 H 5.132948 4.374118 1.096623 1.774333 0.000000 11 H 5.402436 4.385786 1.094723 1.792892 1.768595 12 H 2.804612 2.168919 3.266703 4.192199 2.906539 13 H 2.795351 2.166778 2.758375 3.840460 2.464209 14 H 2.171787 1.097846 4.582637 5.620259 4.718344 15 H 2.172830 1.097121 4.905693 5.868062 4.962294 16 H 1.099188 2.164767 5.611196 6.629125 5.158328 17 H 1.099314 2.165640 5.331181 6.410742 4.924246 18 H 2.182896 3.506318 7.604200 8.680582 7.264837 19 H 2.182123 2.818642 7.210273 8.245446 7.062482 20 H 2.182489 2.819692 6.993720 8.070369 6.892876 11 12 13 14 15 11 H 0.000000 12 H 3.726624 0.000000 13 H 2.688558 1.780034 0.000000 14 H 4.308322 3.062917 2.499552 0.000000 15 H 5.018410 2.497181 3.060992 1.760529 0.000000 16 H 5.766423 2.582816 3.120305 3.076053 2.524459 17 H 5.161027 3.132431 2.573001 2.523793 3.077186 18 H 7.486708 4.911375 4.902331 3.801055 3.801901 19 H 7.188029 4.445397 4.781286 3.155244 2.616160 20 H 6.709356 4.788485 4.441712 2.615975 3.156437 16 17 18 19 20 16 H 0.000000 17 H 1.757639 0.000000 18 H 2.501310 2.501692 0.000000 19 H 2.526856 3.081781 1.770798 0.000000 20 H 3.081787 2.527641 1.770840 1.769651 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4207943 0.7058720 0.6652745 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7392186610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.004287 -0.013444 -0.000779 Rot= 0.999989 0.004604 -0.000023 0.001187 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315798006 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001584791 -0.005328690 -0.003186776 2 6 0.001853546 0.009363704 0.003590002 3 8 0.000219863 -0.002492698 0.004276935 4 6 -0.000235758 -0.000341077 -0.004180918 5 6 -0.000000432 -0.000003909 -0.000000839 6 6 -0.000008932 0.000019088 0.000004908 7 6 0.000010745 -0.000007046 -0.000017681 8 6 -0.000212239 -0.001208816 -0.000548976 9 1 -0.000041024 0.000061582 -0.000104328 10 1 0.000127761 -0.000147623 0.000224457 11 1 0.000008834 0.000091093 -0.000030108 12 1 -0.000098548 -0.000033120 0.000047496 13 1 -0.000024253 0.000012156 -0.000064358 14 1 0.000000546 0.000006128 0.000000144 15 1 -0.000020342 0.000020586 -0.000001774 16 1 0.000000687 -0.000011035 -0.000009090 17 1 0.000003696 -0.000003778 0.000004248 18 1 0.000000476 -0.000001702 -0.000000416 19 1 -0.000000847 0.000003379 -0.000004993 20 1 0.000001012 0.000001778 0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009363704 RMS 0.001775822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006804405 RMS 0.000935689 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.00228 0.00244 0.00271 0.00368 Eigenvalues --- 0.03553 0.03708 0.04019 0.04159 0.04622 Eigenvalues --- 0.05203 0.05420 0.05471 0.05776 0.06166 Eigenvalues --- 0.06605 0.07968 0.08293 0.10745 0.11177 Eigenvalues --- 0.12832 0.13844 0.14392 0.14534 0.15027 Eigenvalues --- 0.15463 0.16082 0.16597 0.17752 0.20777 Eigenvalues --- 0.21118 0.23360 0.24285 0.28587 0.29359 Eigenvalues --- 0.29482 0.31478 0.33110 0.33956 0.34301 Eigenvalues --- 0.34541 0.34657 0.34752 0.34797 0.34838 Eigenvalues --- 0.34873 0.35020 0.35061 0.35563 0.35863 Eigenvalues --- 0.37160 0.50628 0.900481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.90856659D-05 EMin= 8.21836120D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00969569 RMS(Int)= 0.00006855 Iteration 2 RMS(Cart)= 0.00009490 RMS(Int)= 0.00002085 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002085 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27701 0.00002 0.00000 -0.00055 -0.00055 2.27646 R2 2.59128 0.00048 0.00000 0.00250 0.00250 2.59377 R3 2.86581 -0.00024 0.00000 -0.00064 -0.00064 2.86517 R4 2.71820 -0.00022 0.00000 -0.00007 -0.00007 2.71813 R5 2.87609 -0.00002 0.00000 -0.00009 -0.00009 2.87600 R6 2.07610 0.00003 0.00000 0.00008 0.00008 2.07618 R7 2.07802 0.00006 0.00000 0.00030 0.00030 2.07832 R8 2.89535 -0.00000 0.00000 -0.00001 -0.00001 2.89534 R9 2.07037 -0.00000 0.00000 0.00000 0.00000 2.07037 R10 2.07216 -0.00001 0.00000 -0.00001 -0.00001 2.07214 R11 2.07234 -0.00000 0.00000 -0.00000 -0.00000 2.07234 R12 2.89933 -0.00000 0.00000 -0.00000 -0.00000 2.89932 R13 2.07717 -0.00001 0.00000 -0.00005 -0.00005 2.07712 R14 2.07740 -0.00001 0.00000 -0.00002 -0.00002 2.07738 R15 2.07463 -0.00000 0.00000 0.00001 0.00001 2.07464 R16 2.07326 -0.00001 0.00000 -0.00002 -0.00002 2.07324 R17 2.06141 0.00004 0.00000 0.00002 0.00002 2.06144 R18 2.07232 -0.00009 0.00000 -0.00005 -0.00005 2.07227 R19 2.06873 -0.00000 0.00000 -0.00013 -0.00013 2.06860 A1 2.09818 0.00069 0.00000 0.00256 0.00244 2.10062 A2 2.16242 -0.00003 0.00000 0.00160 0.00149 2.16391 A3 2.02248 -0.00061 0.00000 -0.00379 -0.00390 2.01858 A4 2.07121 -0.00066 0.00000 -0.00448 -0.00448 2.06674 A5 1.88073 0.00010 0.00000 0.00063 0.00063 1.88135 A6 1.90636 -0.00011 0.00000 -0.00036 -0.00036 1.90599 A7 1.93018 -0.00004 0.00000 -0.00037 -0.00037 1.92981 A8 1.93170 0.00004 0.00000 0.00002 0.00002 1.93172 A9 1.92768 -0.00001 0.00000 -0.00008 -0.00008 1.92760 A10 1.88744 0.00001 0.00000 0.00014 0.00014 1.88758 A11 1.94182 0.00000 0.00000 0.00002 0.00002 1.94184 A12 1.93974 -0.00000 0.00000 -0.00000 -0.00000 1.93974 A13 1.94015 0.00000 0.00000 0.00002 0.00002 1.94017 A14 1.88081 -0.00000 0.00000 -0.00002 -0.00002 1.88080 A15 1.88075 -0.00000 0.00000 -0.00002 -0.00002 1.88073 A16 1.87774 -0.00000 0.00000 -0.00001 -0.00001 1.87773 A17 1.96703 -0.00000 0.00000 0.00003 0.00003 1.96706 A18 1.90899 0.00000 0.00000 0.00001 0.00001 1.90900 A19 1.90932 -0.00000 0.00000 -0.00002 -0.00002 1.90930 A20 1.91056 -0.00000 0.00000 -0.00004 -0.00004 1.91051 A21 1.91162 0.00000 0.00000 -0.00001 -0.00001 1.91160 A22 1.85283 0.00000 0.00000 0.00003 0.00003 1.85285 A23 1.96524 -0.00000 0.00000 0.00005 0.00005 1.96530 A24 1.89461 0.00001 0.00000 0.00001 0.00001 1.89462 A25 1.89397 -0.00002 0.00000 -0.00021 -0.00021 1.89377 A26 1.92153 -0.00000 0.00000 -0.00002 -0.00002 1.92151 A27 1.92370 0.00001 0.00000 0.00004 0.00004 1.92374 A28 1.86152 0.00001 0.00000 0.00012 0.00012 1.86165 A29 1.90343 0.00026 0.00000 0.00245 0.00245 1.90588 A30 1.92780 -0.00051 0.00000 -0.00039 -0.00039 1.92742 A31 1.93755 0.00016 0.00000 -0.00258 -0.00258 1.93497 A32 1.89217 0.00009 0.00000 0.00041 0.00041 1.89258 A33 1.92397 -0.00007 0.00000 0.00079 0.00079 1.92477 A34 1.87838 0.00007 0.00000 -0.00067 -0.00068 1.87771 D1 -2.13628 -0.00680 0.00000 0.00000 0.00000 -2.13628 D2 0.99049 -0.00323 0.00000 0.02711 0.02712 1.01761 D3 -0.25464 0.00192 0.00000 0.02338 0.02338 -0.23126 D4 1.82313 0.00188 0.00000 0.02517 0.02517 1.84830 D5 -2.37781 0.00175 0.00000 0.02242 0.02242 -2.35540 D6 2.90239 -0.00181 0.00000 -0.00485 -0.00485 2.89754 D7 -1.30303 -0.00185 0.00000 -0.00306 -0.00306 -1.30609 D8 0.77921 -0.00198 0.00000 -0.00581 -0.00581 0.77340 D9 3.02345 -0.00001 0.00000 -0.00317 -0.00317 3.02028 D10 0.92400 -0.00005 0.00000 -0.00336 -0.00336 0.92064 D11 -1.15121 0.00003 0.00000 -0.00309 -0.00309 -1.15430 D12 -3.13511 0.00002 0.00000 -0.00118 -0.00118 -3.13629 D13 1.01600 0.00002 0.00000 -0.00120 -0.00120 1.01479 D14 -1.00071 0.00002 0.00000 -0.00124 -0.00124 -1.00196 D15 -1.05170 -0.00003 0.00000 -0.00122 -0.00122 -1.05292 D16 3.09940 -0.00003 0.00000 -0.00124 -0.00124 3.09816 D17 1.08269 -0.00003 0.00000 -0.00129 -0.00129 1.08141 D18 1.03799 0.00001 0.00000 -0.00108 -0.00108 1.03691 D19 -1.09409 0.00001 0.00000 -0.00110 -0.00110 -1.09519 D20 -3.11080 0.00001 0.00000 -0.00114 -0.00114 -3.11194 D21 -3.14076 0.00000 0.00000 -0.00003 -0.00003 -3.14079 D22 -1.01126 -0.00000 0.00000 -0.00005 -0.00005 -1.01132 D23 1.01134 0.00000 0.00000 -0.00002 -0.00002 1.01132 D24 -1.04476 0.00000 0.00000 -0.00004 -0.00004 -1.04479 D25 1.08474 -0.00000 0.00000 -0.00006 -0.00006 1.08468 D26 3.10734 -0.00000 0.00000 -0.00003 -0.00003 3.10732 D27 1.04623 0.00000 0.00000 -0.00003 -0.00003 1.04620 D28 -3.10746 -0.00000 0.00000 -0.00006 -0.00006 -3.10751 D29 -1.08485 -0.00000 0.00000 -0.00003 -0.00003 -1.08488 D30 3.14114 -0.00001 0.00000 -0.00014 -0.00014 3.14100 D31 -1.02523 -0.00000 0.00000 -0.00010 -0.00010 -1.02533 D32 1.02360 0.00001 0.00000 0.00006 0.00006 1.02366 D33 1.01253 -0.00001 0.00000 -0.00015 -0.00015 1.01238 D34 3.12935 -0.00000 0.00000 -0.00011 -0.00011 3.12923 D35 -1.10501 0.00001 0.00000 0.00005 0.00005 -1.10496 D36 -1.01226 -0.00001 0.00000 -0.00015 -0.00015 -1.01240 D37 1.10456 -0.00000 0.00000 -0.00011 -0.00011 1.10445 D38 -3.12980 0.00001 0.00000 0.00005 0.00005 -3.12974 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.043835 0.001800 NO RMS Displacement 0.009702 0.001200 NO Predicted change in Energy=-3.960200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.723285 -0.989022 2.965701 2 6 0 -0.028259 -0.636436 2.047112 3 8 0 1.307682 -0.950789 2.027567 4 6 0 2.262034 0.121856 1.940653 5 6 0 6.160103 -0.018935 2.216366 6 6 0 4.760786 0.580798 2.043997 7 6 0 3.650974 -0.476429 2.111304 8 6 0 -0.535980 0.146466 0.852083 9 1 0 -1.626609 0.124576 0.845972 10 1 0 -0.210417 1.191854 0.912916 11 1 0 -0.142903 -0.268537 -0.081476 12 1 0 2.055248 0.854654 2.732687 13 1 0 2.180783 0.633715 0.970626 14 1 0 3.803477 -1.233565 1.331071 15 1 0 3.687280 -1.003676 3.072731 16 1 0 4.591129 1.339865 2.820653 17 1 0 4.706359 1.109916 1.081947 18 1 0 6.933306 0.755577 2.165255 19 1 0 6.256977 -0.524951 3.184324 20 1 0 6.373697 -0.756938 1.433845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204651 0.000000 3 O 2.237495 1.372566 0.000000 4 C 3.346177 2.414908 1.438371 0.000000 5 C 6.991681 6.221397 4.944693 3.910343 0.000000 6 C 5.778313 4.941317 3.777560 2.542650 1.532149 7 C 4.486300 3.683270 2.392290 1.521914 2.552659 8 C 2.406615 1.516183 2.446389 3.002411 6.835653 9 H 2.559169 2.139299 3.341053 4.039786 7.907683 10 H 3.038615 2.159218 2.852716 2.883427 6.614266 11 H 3.184530 2.163188 2.649099 3.166250 6.713440 12 H 3.342705 2.652236 2.077420 1.098667 4.228426 13 H 3.879073 2.766219 2.095253 1.099797 4.220523 14 H 4.819066 3.943536 2.606543 2.141216 2.795131 15 H 4.411887 3.871949 2.599549 2.140035 2.796056 16 H 5.804115 5.083589 4.081313 2.771756 2.161754 17 H 6.118423 5.137888 4.085549 2.772790 2.162079 18 H 7.893524 7.100355 5.880331 4.719410 1.095593 19 H 6.999087 6.388260 5.100486 4.233751 1.096530 20 H 7.264131 6.432391 5.104371 4.234963 1.096636 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.446561 4.416359 0.000000 9 H 6.514768 5.460326 1.090865 0.000000 10 H 5.134743 4.373745 1.096598 1.774588 0.000000 11 H 5.411577 4.386914 1.094655 1.793343 1.768082 12 H 2.805214 2.168926 3.279125 4.201044 2.925492 13 H 2.794877 2.166802 2.762656 3.843305 2.456153 14 H 2.171777 1.097851 4.578734 5.618336 4.708381 15 H 2.172848 1.097109 4.908159 5.871015 4.967614 16 H 1.099164 2.164715 5.620206 6.636005 5.168773 17 H 1.099303 2.165619 5.335090 6.413506 4.920362 18 H 2.182909 3.506344 7.608263 8.683939 7.265773 19 H 2.182113 2.818684 7.213489 8.248679 7.066392 20 H 2.182500 2.819726 6.992727 8.070165 6.886197 11 12 13 14 15 11 H 0.000000 12 H 3.743386 0.000000 13 H 2.705642 1.780290 0.000000 14 H 4.301219 3.062922 2.499959 0.000000 15 H 5.015950 2.496507 3.060952 1.760605 0.000000 16 H 5.781036 2.583382 3.119457 3.076002 2.524415 17 H 5.173879 3.133448 2.572487 2.523720 3.077177 18 H 7.494621 4.911949 4.901883 3.801102 3.801995 19 H 7.189553 4.445427 4.781038 3.155367 2.616290 20 H 6.708265 4.788865 4.441736 2.616059 3.156528 16 17 18 19 20 16 H 0.000000 17 H 1.757627 0.000000 18 H 2.501345 2.501680 0.000000 19 H 2.526825 3.081753 1.770784 0.000000 20 H 3.081780 2.527646 1.770826 1.769638 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4237057 0.7054007 0.6651803 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6997091838 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000240 -0.000286 0.000692 Rot= 0.999999 0.000986 -0.000009 0.000368 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315837850 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001001510 -0.004249990 -0.002378093 2 6 0.001364438 0.006018427 0.001407148 3 8 -0.000278468 -0.001521633 0.005044091 4 6 -0.000104231 -0.000234321 -0.004052111 5 6 0.000003260 -0.000001271 -0.000000284 6 6 -0.000002674 -0.000000358 0.000001274 7 6 -0.000000782 0.000003016 -0.000006926 8 6 0.000009754 -0.000009399 -0.000008552 9 1 0.000001838 -0.000000529 0.000002928 10 1 0.000011442 -0.000006649 -0.000003431 11 1 -0.000008060 0.000003712 -0.000003174 12 1 0.000007138 -0.000000165 -0.000005816 13 1 -0.000003689 -0.000000223 0.000002782 14 1 0.000001633 -0.000001171 0.000000482 15 1 0.000000840 0.000000522 0.000001250 16 1 -0.000000033 0.000000311 -0.000000710 17 1 0.000000239 -0.000000281 -0.000000170 18 1 -0.000000427 -0.000000289 -0.000000319 19 1 -0.000000011 0.000000214 -0.000000100 20 1 -0.000000698 0.000000078 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018427 RMS 0.001348492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006014321 RMS 0.000802242 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-3.96D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 1.1852D+00 1.5277D-01 Trust test= 1.01D+00 RLast= 5.09D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00228 0.00244 0.00271 0.00368 Eigenvalues --- 0.03554 0.03709 0.04019 0.04159 0.04622 Eigenvalues --- 0.05203 0.05420 0.05471 0.05781 0.06159 Eigenvalues --- 0.06605 0.07968 0.08293 0.10746 0.11180 Eigenvalues --- 0.12832 0.13847 0.14391 0.14535 0.15024 Eigenvalues --- 0.15453 0.16072 0.16597 0.17752 0.20786 Eigenvalues --- 0.21126 0.23375 0.24286 0.28593 0.29359 Eigenvalues --- 0.29485 0.31478 0.33114 0.33943 0.34298 Eigenvalues --- 0.34541 0.34657 0.34752 0.34797 0.34838 Eigenvalues --- 0.34872 0.35020 0.35061 0.35563 0.35842 Eigenvalues --- 0.37160 0.50660 0.900441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.71770850D-07 EMin= 8.16262300D-04 Quartic linear search produced a step of 0.00868. Iteration 1 RMS(Cart)= 0.00232308 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27646 0.00001 -0.00000 -0.00001 -0.00001 2.27645 R2 2.59377 0.00002 0.00002 0.00011 0.00013 2.59390 R3 2.86517 -0.00000 -0.00001 -0.00011 -0.00012 2.86505 R4 2.71813 0.00000 -0.00000 -0.00001 -0.00001 2.71812 R5 2.87600 0.00000 -0.00000 0.00001 0.00001 2.87601 R6 2.07618 -0.00001 0.00000 0.00000 0.00000 2.07618 R7 2.07832 -0.00000 0.00000 -0.00001 -0.00001 2.07831 R8 2.89534 0.00000 -0.00000 0.00000 0.00000 2.89535 R9 2.07037 -0.00000 0.00000 -0.00000 -0.00000 2.07037 R10 2.07214 0.00000 -0.00000 0.00000 0.00000 2.07214 R11 2.07234 -0.00000 -0.00000 -0.00000 -0.00000 2.07234 R12 2.89932 -0.00000 -0.00000 -0.00001 -0.00001 2.89932 R13 2.07712 -0.00000 -0.00000 0.00000 0.00000 2.07712 R14 2.07738 -0.00000 -0.00000 0.00000 -0.00000 2.07738 R15 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 R16 2.07324 0.00000 -0.00000 0.00000 0.00000 2.07324 R17 2.06144 -0.00000 0.00000 -0.00003 -0.00003 2.06141 R18 2.07227 -0.00000 -0.00000 -0.00004 -0.00004 2.07223 R19 2.06860 -0.00000 -0.00000 0.00006 0.00006 2.06866 A1 2.10062 -0.00003 0.00002 -0.00021 -0.00019 2.10043 A2 2.16391 0.00001 0.00001 0.00035 0.00036 2.16428 A3 2.01858 -0.00001 -0.00003 -0.00014 -0.00018 2.01840 A4 2.06674 0.00004 -0.00004 0.00029 0.00025 2.06699 A5 1.88135 0.00000 0.00001 -0.00002 -0.00002 1.88134 A6 1.90599 0.00000 -0.00000 0.00008 0.00007 1.90607 A7 1.92981 -0.00000 -0.00000 0.00002 0.00001 1.92983 A8 1.93172 -0.00000 0.00000 -0.00003 -0.00003 1.93169 A9 1.92760 0.00000 -0.00000 -0.00002 -0.00002 1.92758 A10 1.88758 -0.00000 0.00000 -0.00002 -0.00001 1.88757 A11 1.94184 -0.00000 0.00000 0.00000 0.00000 1.94184 A12 1.93974 -0.00000 -0.00000 -0.00000 -0.00000 1.93974 A13 1.94017 -0.00000 0.00000 -0.00000 -0.00000 1.94017 A14 1.88080 0.00000 -0.00000 0.00000 0.00000 1.88080 A15 1.88073 0.00000 -0.00000 0.00000 0.00000 1.88073 A16 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A17 1.96706 -0.00000 0.00000 -0.00000 -0.00000 1.96706 A18 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A19 1.90930 -0.00000 -0.00000 -0.00000 -0.00000 1.90930 A20 1.91051 0.00000 -0.00000 0.00000 0.00000 1.91052 A21 1.91160 0.00000 -0.00000 -0.00000 -0.00000 1.91160 A22 1.85285 -0.00000 0.00000 -0.00000 -0.00000 1.85285 A23 1.96530 0.00000 0.00000 0.00001 0.00001 1.96531 A24 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A25 1.89377 -0.00000 -0.00000 -0.00001 -0.00001 1.89376 A26 1.92151 -0.00000 -0.00000 0.00000 0.00000 1.92151 A27 1.92374 -0.00000 0.00000 -0.00000 -0.00000 1.92374 A28 1.86165 -0.00000 0.00000 -0.00000 -0.00000 1.86165 A29 1.90588 -0.00000 0.00002 0.00015 0.00017 1.90606 A30 1.92742 -0.00001 -0.00000 0.00034 0.00034 1.92776 A31 1.93497 0.00001 -0.00002 -0.00050 -0.00052 1.93445 A32 1.89258 0.00001 0.00000 0.00039 0.00039 1.89297 A33 1.92477 -0.00000 0.00001 -0.00012 -0.00011 1.92466 A34 1.87771 -0.00001 -0.00001 -0.00026 -0.00027 1.87744 D1 -2.13628 -0.00601 0.00000 0.00000 0.00000 -2.13628 D2 1.01761 -0.00372 0.00024 0.00045 0.00069 1.01829 D3 -0.23126 0.00120 0.00020 0.00653 0.00674 -0.22452 D4 1.84830 0.00120 0.00022 0.00732 0.00753 1.85584 D5 -2.35540 0.00120 0.00019 0.00690 0.00709 -2.34830 D6 2.89754 -0.00119 -0.00004 0.00606 0.00602 2.90355 D7 -1.30609 -0.00119 -0.00003 0.00684 0.00682 -1.29927 D8 0.77340 -0.00119 -0.00005 0.00642 0.00637 0.77977 D9 3.02028 0.00000 -0.00003 -0.00085 -0.00088 3.01940 D10 0.92064 0.00000 -0.00003 -0.00084 -0.00087 0.91977 D11 -1.15430 0.00001 -0.00003 -0.00088 -0.00091 -1.15521 D12 -3.13629 -0.00000 -0.00001 -0.00010 -0.00011 -3.13640 D13 1.01479 -0.00000 -0.00001 -0.00011 -0.00012 1.01468 D14 -1.00196 -0.00000 -0.00001 -0.00010 -0.00011 -1.00207 D15 -1.05292 0.00000 -0.00001 -0.00004 -0.00005 -1.05297 D16 3.09816 0.00000 -0.00001 -0.00005 -0.00006 3.09810 D17 1.08141 0.00000 -0.00001 -0.00004 -0.00005 1.08136 D18 1.03691 0.00000 -0.00001 -0.00009 -0.00010 1.03681 D19 -1.09519 0.00000 -0.00001 -0.00010 -0.00011 -1.09530 D20 -3.11194 -0.00000 -0.00001 -0.00009 -0.00010 -3.11205 D21 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14079 D22 -1.01132 0.00000 -0.00000 -0.00000 -0.00000 -1.01132 D23 1.01132 -0.00000 -0.00000 -0.00000 -0.00000 1.01132 D24 -1.04479 -0.00000 -0.00000 -0.00000 -0.00000 -1.04480 D25 1.08468 0.00000 -0.00000 0.00000 -0.00000 1.08468 D26 3.10732 0.00000 -0.00000 -0.00000 -0.00000 3.10731 D27 1.04620 -0.00000 -0.00000 -0.00001 -0.00001 1.04619 D28 -3.10751 0.00000 -0.00000 -0.00000 -0.00000 -3.10752 D29 -1.08488 0.00000 -0.00000 -0.00000 -0.00000 -1.08488 D30 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D31 -1.02533 0.00000 -0.00000 0.00001 0.00001 -1.02533 D32 1.02366 -0.00000 0.00000 0.00000 0.00000 1.02366 D33 1.01238 -0.00000 -0.00000 -0.00000 -0.00000 1.01238 D34 3.12923 0.00000 -0.00000 0.00001 0.00001 3.12924 D35 -1.10496 -0.00000 0.00000 0.00000 0.00000 -1.10495 D36 -1.01240 -0.00000 -0.00000 -0.00000 -0.00000 -1.01241 D37 1.10445 0.00000 -0.00000 0.00000 0.00000 1.10445 D38 -3.12974 -0.00000 0.00000 0.00000 0.00000 -3.12974 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010818 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-1.288035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.722610 -0.990608 2.965368 2 6 0 -0.028225 -0.636771 2.046782 3 8 0 1.307862 -0.950746 2.026393 4 6 0 2.262150 0.122011 1.940235 5 6 0 6.160165 -0.018712 2.216862 6 6 0 4.760865 0.581028 2.044355 7 6 0 3.651082 -0.476266 2.111017 8 6 0 -0.536551 0.146395 0.852262 9 1 0 -1.627269 0.129553 0.849839 10 1 0 -0.205543 1.190253 0.909453 11 1 0 -0.148628 -0.272577 -0.081716 12 1 0 2.055146 0.854476 2.732520 13 1 0 2.181166 0.634289 0.970412 14 1 0 3.803812 -1.233126 1.330560 15 1 0 3.687170 -1.003846 3.072270 16 1 0 4.590987 1.339818 2.821234 17 1 0 4.706656 1.110479 1.082476 18 1 0 6.933351 0.755847 2.166208 19 1 0 6.256820 -0.525060 3.184667 20 1 0 6.373976 -0.756435 1.434135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204645 0.000000 3 O 2.237426 1.372634 0.000000 4 C 3.346282 2.415143 1.438366 0.000000 5 C 6.991240 6.221502 4.944675 3.910352 0.000000 6 C 5.778131 4.941500 3.777550 2.542659 1.532152 7 C 4.485938 3.683366 2.392274 1.521918 2.552657 8 C 2.406784 1.516122 2.446255 3.002833 6.836330 9 H 2.559029 2.139362 3.341605 4.039381 7.907899 10 H 3.041430 2.159393 2.849882 2.879785 6.610080 11 H 3.182726 2.162785 2.650547 3.171094 6.719284 12 H 3.342825 2.652261 2.077469 1.098668 4.228421 13 H 3.879698 2.766871 2.095255 1.099793 4.220483 14 H 4.818703 3.943744 2.606471 2.141220 2.795126 15 H 4.411095 3.871760 2.599574 2.140032 2.796054 16 H 5.803962 5.083680 4.081344 2.771768 2.161756 17 H 6.118559 5.138274 4.085514 2.772802 2.162081 18 H 7.893193 7.100506 5.880318 4.719421 1.095593 19 H 6.998376 6.388196 5.100490 4.233758 1.096530 20 H 7.263679 6.432560 5.104315 4.234963 1.096636 6 7 8 9 10 6 C 0.000000 7 C 1.534253 0.000000 8 C 5.447257 4.416837 0.000000 9 H 6.514519 5.460639 1.090851 0.000000 10 H 5.130727 4.369737 1.096575 1.774808 0.000000 11 H 5.417743 4.391738 1.094686 1.793289 1.767916 12 H 2.805219 2.168906 3.279275 4.198832 2.923531 13 H 2.794823 2.166787 2.763691 3.843628 2.451366 14 H 2.171775 1.097851 4.579367 5.620021 4.703725 15 H 2.172845 1.097109 4.908290 5.870865 4.964379 16 H 1.099164 2.164715 5.620744 6.634595 5.165654 17 H 1.099303 2.165616 5.336073 6.413653 4.915892 18 H 2.182913 3.506342 7.609029 8.683852 7.261677 19 H 2.182115 2.818683 7.213935 8.248564 7.062651 20 H 2.182499 2.819718 6.993501 8.071325 6.881493 11 12 13 14 15 11 H 0.000000 12 H 3.747905 0.000000 13 H 2.712438 1.780277 0.000000 14 H 4.305689 3.062908 2.499985 0.000000 15 H 5.019534 2.496456 3.060938 1.760604 0.000000 16 H 5.787131 2.583392 3.119383 3.076003 2.524414 17 H 5.180923 3.133478 2.572433 2.523719 3.077174 18 H 7.501016 4.911957 4.901833 3.801096 3.801994 19 H 7.194635 4.445404 4.781001 3.155363 2.616290 20 H 6.713887 4.788854 4.441712 2.616047 3.156520 16 17 18 19 20 16 H 0.000000 17 H 1.757627 0.000000 18 H 2.501350 2.501681 0.000000 19 H 2.526827 3.081754 1.770784 0.000000 20 H 3.081780 2.527644 1.770826 1.769639 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4232886 0.7053810 0.6651522 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6955199592 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000143 0.000653 -0.000195 Rot= 1.000000 -0.000197 0.000007 -0.000068 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315838006 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001023383 -0.004211562 -0.002393945 2 6 0.001414415 0.005962878 0.001426903 3 8 -0.000281478 -0.001516606 0.005025937 4 6 -0.000106259 -0.000228833 -0.004048539 5 6 0.000001888 -0.000000800 -0.000000464 6 6 -0.000001380 0.000000015 0.000000777 7 6 -0.000002382 0.000001579 -0.000004386 8 6 -0.000004726 0.000003426 -0.000000988 9 1 0.000000721 -0.000001740 0.000001558 10 1 -0.000000591 -0.000004997 -0.000001890 11 1 -0.000003485 0.000000971 -0.000001448 12 1 0.000003403 -0.000002083 -0.000004377 13 1 0.000001352 -0.000001670 0.000001247 14 1 0.000001264 -0.000000861 0.000000317 15 1 0.000000965 0.000000017 0.000000904 16 1 -0.000000014 0.000000312 -0.000000574 17 1 0.000000420 -0.000000075 -0.000000283 18 1 -0.000000282 -0.000000181 -0.000000324 19 1 -0.000000018 0.000000230 -0.000000209 20 1 -0.000000428 -0.000000019 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962878 RMS 0.001342894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006001622 RMS 0.000800558 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-07 DEPred=-1.29D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.67D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00067 0.00228 0.00244 0.00270 0.00363 Eigenvalues --- 0.03554 0.03695 0.04019 0.04159 0.04622 Eigenvalues --- 0.05201 0.05420 0.05471 0.05781 0.06168 Eigenvalues --- 0.06599 0.07969 0.08293 0.10747 0.11180 Eigenvalues --- 0.12832 0.13847 0.14401 0.14540 0.15021 Eigenvalues --- 0.15435 0.16061 0.16596 0.17752 0.20769 Eigenvalues --- 0.21054 0.23693 0.24379 0.28582 0.29312 Eigenvalues --- 0.29480 0.31477 0.33091 0.33939 0.34264 Eigenvalues --- 0.34517 0.34634 0.34745 0.34797 0.34836 Eigenvalues --- 0.34871 0.35018 0.35060 0.35562 0.35676 Eigenvalues --- 0.37161 0.50588 0.900311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.98190779D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26064 -0.26064 Iteration 1 RMS(Cart)= 0.00061606 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27645 0.00000 -0.00000 0.00000 0.00000 2.27645 R2 2.59390 0.00001 0.00003 -0.00002 0.00002 2.59392 R3 2.86505 0.00000 -0.00003 0.00002 -0.00001 2.86504 R4 2.71812 0.00000 -0.00000 -0.00001 -0.00001 2.71811 R5 2.87601 -0.00000 0.00000 -0.00000 -0.00000 2.87601 R6 2.07618 -0.00001 0.00000 -0.00001 -0.00001 2.07617 R7 2.07831 -0.00000 -0.00000 -0.00000 -0.00001 2.07830 R8 2.89535 0.00000 0.00000 0.00001 0.00001 2.89535 R9 2.07037 -0.00000 -0.00000 -0.00000 -0.00000 2.07037 R10 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R11 2.07234 -0.00000 -0.00000 -0.00000 -0.00000 2.07234 R12 2.89932 -0.00000 -0.00000 0.00000 -0.00000 2.89932 R13 2.07712 0.00000 0.00000 -0.00000 -0.00000 2.07712 R14 2.07738 -0.00000 -0.00000 0.00000 0.00000 2.07738 R15 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R16 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R17 2.06141 -0.00000 -0.00001 -0.00000 -0.00001 2.06140 R18 2.07223 -0.00001 -0.00001 -0.00002 -0.00003 2.07220 R19 2.06866 -0.00000 0.00002 0.00000 0.00002 2.06868 A1 2.10043 0.00001 -0.00005 0.00000 -0.00005 2.10038 A2 2.16428 -0.00005 0.00010 -0.00006 0.00004 2.16432 A3 2.01840 0.00001 -0.00005 0.00005 0.00001 2.01841 A4 2.06699 0.00004 0.00007 0.00013 0.00019 2.06718 A5 1.88134 0.00000 -0.00000 0.00000 -0.00000 1.88133 A6 1.90607 0.00000 0.00002 0.00001 0.00003 1.90610 A7 1.92983 -0.00000 0.00000 -0.00000 0.00000 1.92983 A8 1.93169 -0.00000 -0.00001 0.00000 -0.00001 1.93168 A9 1.92758 -0.00000 -0.00001 -0.00002 -0.00002 1.92756 A10 1.88757 0.00000 -0.00000 0.00000 -0.00000 1.88756 A11 1.94184 -0.00000 0.00000 -0.00000 -0.00000 1.94184 A12 1.93974 -0.00000 -0.00000 -0.00000 -0.00000 1.93974 A13 1.94017 -0.00000 -0.00000 -0.00000 -0.00001 1.94016 A14 1.88080 0.00000 0.00000 0.00000 0.00000 1.88080 A15 1.88073 0.00000 0.00000 0.00000 0.00000 1.88074 A16 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A17 1.96706 -0.00000 -0.00000 -0.00000 -0.00000 1.96706 A18 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A19 1.90930 -0.00000 -0.00000 -0.00000 -0.00001 1.90930 A20 1.91052 -0.00000 0.00000 0.00000 0.00000 1.91052 A21 1.91160 0.00000 -0.00000 0.00000 0.00000 1.91161 A22 1.85285 -0.00000 -0.00000 -0.00000 -0.00000 1.85285 A23 1.96531 -0.00000 0.00000 -0.00000 -0.00000 1.96530 A24 1.89462 0.00000 0.00000 0.00001 0.00001 1.89464 A25 1.89376 0.00000 -0.00000 0.00000 0.00000 1.89376 A26 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A27 1.92374 -0.00000 -0.00000 -0.00001 -0.00001 1.92373 A28 1.86165 -0.00000 -0.00000 -0.00000 -0.00000 1.86164 A29 1.90606 -0.00000 0.00005 -0.00003 0.00001 1.90607 A30 1.92776 0.00000 0.00009 0.00002 0.00011 1.92787 A31 1.93445 0.00001 -0.00014 0.00001 -0.00012 1.93433 A32 1.89297 0.00000 0.00010 0.00002 0.00012 1.89309 A33 1.92466 -0.00000 -0.00003 -0.00002 -0.00005 1.92461 A34 1.87744 -0.00000 -0.00007 -0.00000 -0.00007 1.87737 D1 -2.13628 -0.00600 0.00000 0.00000 -0.00000 -2.13628 D2 1.01829 -0.00371 0.00018 0.00004 0.00022 1.01852 D3 -0.22452 0.00119 0.00176 0.00000 0.00176 -0.22276 D4 1.85584 0.00119 0.00196 0.00002 0.00198 1.85782 D5 -2.34830 0.00119 0.00185 0.00004 0.00189 -2.34642 D6 2.90355 -0.00119 0.00157 -0.00004 0.00153 2.90508 D7 -1.29927 -0.00119 0.00178 -0.00003 0.00175 -1.29752 D8 0.77977 -0.00119 0.00166 -0.00001 0.00165 0.78143 D9 3.01940 0.00000 -0.00023 -0.00001 -0.00024 3.01916 D10 0.91977 0.00000 -0.00023 -0.00002 -0.00025 0.91952 D11 -1.15521 -0.00000 -0.00024 -0.00003 -0.00027 -1.15548 D12 -3.13640 -0.00000 -0.00003 0.00005 0.00002 -3.13638 D13 1.01468 -0.00000 -0.00003 0.00004 0.00001 1.01468 D14 -1.00207 -0.00000 -0.00003 0.00003 0.00000 -1.00206 D15 -1.05297 0.00000 -0.00001 0.00006 0.00005 -1.05293 D16 3.09810 0.00000 -0.00002 0.00005 0.00004 3.09814 D17 1.08136 0.00000 -0.00001 0.00005 0.00003 1.08139 D18 1.03681 0.00000 -0.00003 0.00005 0.00003 1.03684 D19 -1.09530 0.00000 -0.00003 0.00005 0.00002 -1.09529 D20 -3.11205 -0.00000 -0.00003 0.00004 0.00001 -3.11203 D21 -3.14079 0.00000 -0.00000 0.00001 0.00001 -3.14079 D22 -1.01132 0.00000 -0.00000 0.00001 0.00001 -1.01131 D23 1.01132 -0.00000 -0.00000 0.00001 0.00001 1.01132 D24 -1.04480 0.00000 -0.00000 0.00001 0.00001 -1.04479 D25 1.08468 0.00000 -0.00000 0.00001 0.00001 1.08469 D26 3.10731 -0.00000 -0.00000 0.00001 0.00001 3.10732 D27 1.04619 0.00000 -0.00000 0.00001 0.00001 1.04620 D28 -3.10752 0.00000 -0.00000 0.00001 0.00001 -3.10751 D29 -1.08488 -0.00000 -0.00000 0.00001 0.00001 -1.08487 D30 3.14100 -0.00000 -0.00000 -0.00001 -0.00001 3.14099 D31 -1.02533 0.00000 0.00000 0.00001 0.00001 -1.02532 D32 1.02366 -0.00000 0.00000 0.00000 0.00000 1.02367 D33 1.01238 -0.00000 -0.00000 -0.00001 -0.00001 1.01237 D34 3.12924 0.00000 0.00000 0.00001 0.00001 3.12925 D35 -1.10495 -0.00000 0.00000 -0.00000 -0.00000 -1.10495 D36 -1.01241 -0.00000 -0.00000 -0.00001 -0.00001 -1.01242 D37 1.10445 0.00000 0.00000 0.00001 0.00001 1.10446 D38 -3.12974 -0.00000 0.00000 -0.00000 -0.00000 -3.12975 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.692977D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.722395 -0.991048 2.965276 2 6 0 -0.028216 -0.636825 2.046683 3 8 0 1.307925 -0.950593 2.026054 4 6 0 2.262245 0.122145 1.940088 5 6 0 6.160232 -0.018709 2.217039 6 6 0 4.760958 0.581089 2.044479 7 6 0 3.651146 -0.476188 2.110914 8 6 0 -0.536870 0.146330 0.852303 9 1 0 -1.627601 0.130631 0.850923 10 1 0 -0.204592 1.189824 0.908481 11 1 0 -0.150316 -0.273643 -0.081806 12 1 0 2.055219 0.854548 2.732417 13 1 0 2.181372 0.634515 0.970307 14 1 0 3.803933 -1.232966 1.330389 15 1 0 3.687145 -1.003876 3.072112 16 1 0 4.591028 1.339791 2.821432 17 1 0 4.706855 1.110656 1.082659 18 1 0 6.933440 0.755838 2.166556 19 1 0 6.256784 -0.525183 3.184789 20 1 0 6.374092 -0.756336 1.434237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204646 0.000000 3 O 2.237403 1.372643 0.000000 4 C 3.346384 2.415286 1.438361 0.000000 5 C 6.991126 6.221573 4.944670 3.910351 0.000000 6 C 5.778117 4.941610 3.777542 2.542655 1.532155 7 C 4.485853 3.683427 2.392268 1.521917 2.552657 8 C 2.406803 1.516115 2.446262 3.003149 6.836732 9 H 2.558915 2.139361 3.341750 4.039462 7.908155 10 H 3.042158 2.159458 2.849221 2.879137 6.609376 11 H 3.182240 2.162701 2.651000 3.172562 6.721063 12 H 3.342990 2.652380 2.077481 1.098662 4.228395 13 H 3.879976 2.767159 2.095251 1.099790 4.220470 14 H 4.818613 3.943834 2.606481 2.141229 2.795123 15 H 4.410853 3.871710 2.599570 2.140034 2.796044 16 H 5.803961 5.083764 4.081330 2.771762 2.161761 17 H 6.118673 5.138475 4.085519 2.772807 2.162080 18 H 7.893121 7.100600 5.880311 4.719419 1.095592 19 H 6.998154 6.388190 5.100475 4.233752 1.096530 20 H 7.263559 6.432644 5.104315 4.234961 1.096635 6 7 8 9 10 6 C 0.000000 7 C 1.534252 0.000000 8 C 5.447686 4.417138 0.000000 9 H 6.514690 5.460859 1.090845 0.000000 10 H 5.130081 4.368999 1.096561 1.774869 0.000000 11 H 5.419619 4.393194 1.094696 1.793264 1.767866 12 H 2.805185 2.168896 3.279531 4.198480 2.923336 13 H 2.794810 2.166767 2.764252 3.844012 2.450513 14 H 2.171777 1.097851 4.579694 5.620574 4.702786 15 H 2.172836 1.097111 4.908445 5.870887 4.963792 16 H 1.099164 2.164716 5.621135 6.634480 5.165253 17 H 1.099303 2.165619 5.336632 6.414007 4.915171 18 H 2.182914 3.506342 7.609486 8.684077 7.261032 19 H 2.182118 2.818680 7.214233 8.248670 7.062025 20 H 2.182498 2.819717 6.993914 8.071806 6.880627 11 12 13 14 15 11 H 0.000000 12 H 3.749272 0.000000 13 H 2.714491 1.780269 0.000000 14 H 4.307050 3.062907 2.499970 0.000000 15 H 5.020612 2.496461 3.060925 1.760603 0.000000 16 H 5.788981 2.583353 3.119378 3.076005 2.524405 17 H 5.183085 3.133443 2.572430 2.523728 3.077171 18 H 7.502969 4.911922 4.901824 3.801095 3.801980 19 H 7.196168 4.445385 4.780984 3.155350 2.616274 20 H 6.715599 4.788829 4.441688 2.616042 3.156516 16 17 18 19 20 16 H 0.000000 17 H 1.757626 0.000000 18 H 2.501350 2.501681 0.000000 19 H 2.526836 3.081753 1.770784 0.000000 20 H 3.081781 2.527636 1.770828 1.769640 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4233429 0.7053536 0.6651252 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6918728821 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000059 0.000225 -0.000059 Rot= 1.000000 -0.000054 0.000002 -0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315838025 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001024740 -0.004202467 -0.002395109 2 6 0.001420173 0.005954587 0.001429087 3 8 -0.000279202 -0.001523428 0.005021700 4 6 -0.000113143 -0.000225858 -0.004052708 5 6 -0.000000361 0.000000079 -0.000000386 6 6 0.000000477 -0.000000120 -0.000000348 7 6 -0.000000827 -0.000000171 -0.000000714 8 6 -0.000001630 -0.000001633 -0.000000394 9 1 -0.000000410 0.000000104 0.000001190 10 1 -0.000001247 0.000000412 0.000000138 11 1 -0.000001182 0.000000071 0.000000559 12 1 0.000001141 -0.000001183 -0.000001276 13 1 0.000000058 -0.000000029 -0.000000643 14 1 0.000000427 -0.000000125 0.000000185 15 1 0.000000160 0.000000027 0.000000306 16 1 0.000000094 0.000000047 -0.000000310 17 1 0.000000109 -0.000000076 -0.000000380 18 1 0.000000050 -0.000000077 -0.000000499 19 1 0.000000039 0.000000084 -0.000000184 20 1 0.000000012 -0.000000245 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954587 RMS 0.001342064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005998640 RMS 0.000800150 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-08 DEPred=-1.69D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.36D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00072 0.00228 0.00243 0.00268 0.00351 Eigenvalues --- 0.03553 0.03673 0.04018 0.04159 0.04622 Eigenvalues --- 0.05201 0.05420 0.05471 0.05795 0.06161 Eigenvalues --- 0.06597 0.07967 0.08291 0.10747 0.11179 Eigenvalues --- 0.12833 0.13849 0.14410 0.14540 0.15021 Eigenvalues --- 0.15398 0.16047 0.16595 0.17751 0.19945 Eigenvalues --- 0.20973 0.23808 0.24335 0.27662 0.29120 Eigenvalues --- 0.29485 0.31485 0.33105 0.33950 0.34248 Eigenvalues --- 0.34538 0.34606 0.34741 0.34796 0.34835 Eigenvalues --- 0.34869 0.35014 0.35053 0.35559 0.35679 Eigenvalues --- 0.37200 0.47340 0.900361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.93045061D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.06606 -0.06606 0.00000 Iteration 1 RMS(Cart)= 0.00011950 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27645 -0.00000 0.00000 0.00000 0.00000 2.27645 R2 2.59392 0.00000 0.00000 -0.00000 -0.00000 2.59392 R3 2.86504 0.00000 -0.00000 0.00000 0.00000 2.86504 R4 2.71811 -0.00000 -0.00000 -0.00001 -0.00001 2.71810 R5 2.87601 -0.00000 -0.00000 -0.00000 -0.00000 2.87601 R6 2.07617 -0.00000 -0.00000 -0.00000 -0.00000 2.07617 R7 2.07830 0.00000 -0.00000 0.00000 0.00000 2.07830 R8 2.89535 -0.00000 0.00000 -0.00000 0.00000 2.89535 R9 2.07037 0.00000 -0.00000 -0.00000 -0.00000 2.07037 R10 2.07214 0.00000 -0.00000 -0.00000 -0.00000 2.07214 R11 2.07234 0.00000 -0.00000 0.00000 -0.00000 2.07234 R12 2.89932 0.00000 -0.00000 0.00000 0.00000 2.89932 R13 2.07712 0.00000 -0.00000 -0.00000 -0.00000 2.07712 R14 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 R15 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R16 2.07324 0.00000 0.00000 0.00000 0.00000 2.07324 R17 2.06140 0.00000 -0.00000 0.00000 0.00000 2.06140 R18 2.07220 0.00000 -0.00000 0.00000 -0.00000 2.07220 R19 2.06868 -0.00000 0.00000 -0.00000 0.00000 2.06868 A1 2.10038 0.00002 -0.00000 -0.00000 -0.00001 2.10037 A2 2.16432 -0.00005 0.00000 -0.00002 -0.00002 2.16430 A3 2.01841 0.00000 0.00000 0.00002 0.00002 2.01843 A4 2.06718 0.00001 0.00001 0.00004 0.00006 2.06724 A5 1.88133 0.00000 -0.00000 0.00000 0.00000 1.88134 A6 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90609 A7 1.92983 -0.00000 0.00000 0.00000 0.00000 1.92983 A8 1.93168 -0.00000 -0.00000 -0.00000 -0.00000 1.93168 A9 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A10 1.88756 0.00000 -0.00000 0.00000 0.00000 1.88757 A11 1.94184 -0.00000 -0.00000 -0.00000 -0.00000 1.94184 A12 1.93974 -0.00000 -0.00000 -0.00000 -0.00000 1.93974 A13 1.94016 0.00000 -0.00000 0.00000 -0.00000 1.94016 A14 1.88080 0.00000 0.00000 0.00000 0.00000 1.88080 A15 1.88074 -0.00000 0.00000 -0.00000 0.00000 1.88074 A16 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A17 1.96706 0.00000 -0.00000 0.00000 0.00000 1.96706 A18 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A19 1.90930 -0.00000 -0.00000 -0.00000 -0.00000 1.90930 A20 1.91052 -0.00000 0.00000 -0.00000 -0.00000 1.91052 A21 1.91161 0.00000 0.00000 0.00000 0.00000 1.91161 A22 1.85285 0.00000 -0.00000 -0.00000 -0.00000 1.85285 A23 1.96530 -0.00000 -0.00000 -0.00000 -0.00000 1.96530 A24 1.89464 0.00000 0.00000 0.00000 0.00001 1.89464 A25 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A26 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A27 1.92373 0.00000 -0.00000 -0.00000 -0.00000 1.92373 A28 1.86164 -0.00000 -0.00000 -0.00000 -0.00000 1.86164 A29 1.90607 -0.00000 0.00000 -0.00002 -0.00001 1.90605 A30 1.92787 0.00000 0.00001 0.00001 0.00002 1.92789 A31 1.93433 0.00000 -0.00001 0.00001 -0.00000 1.93433 A32 1.89309 -0.00000 0.00001 -0.00000 0.00000 1.89310 A33 1.92461 0.00000 -0.00000 -0.00000 -0.00001 1.92460 A34 1.87737 0.00000 -0.00000 0.00001 0.00000 1.87737 D1 -2.13628 -0.00600 -0.00000 0.00000 -0.00000 -2.13628 D2 1.01852 -0.00371 0.00001 0.00002 0.00003 1.01855 D3 -0.22276 0.00119 0.00012 0.00002 0.00014 -0.22263 D4 1.85782 0.00119 0.00013 0.00001 0.00014 1.85796 D5 -2.34642 0.00119 0.00012 0.00003 0.00016 -2.34626 D6 2.90508 -0.00119 0.00010 0.00000 0.00010 2.90518 D7 -1.29752 -0.00119 0.00012 -0.00001 0.00011 -1.29742 D8 0.78143 -0.00119 0.00011 0.00001 0.00012 0.78155 D9 3.01916 0.00000 -0.00002 0.00019 0.00017 3.01933 D10 0.91952 0.00000 -0.00002 0.00019 0.00017 0.91969 D11 -1.15548 0.00000 -0.00002 0.00019 0.00017 -1.15531 D12 -3.13638 -0.00000 0.00000 0.00002 0.00002 -3.13636 D13 1.01468 -0.00000 0.00000 0.00002 0.00002 1.01470 D14 -1.00206 -0.00000 0.00000 0.00002 0.00002 -1.00205 D15 -1.05293 0.00000 0.00000 0.00002 0.00002 -1.05291 D16 3.09814 0.00000 0.00000 0.00002 0.00002 3.09816 D17 1.08139 0.00000 0.00000 0.00001 0.00001 1.08140 D18 1.03684 0.00000 0.00000 0.00002 0.00002 1.03685 D19 -1.09529 0.00000 0.00000 0.00001 0.00002 -1.09527 D20 -3.11203 -0.00000 0.00000 0.00001 0.00001 -3.11202 D21 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D22 -1.01131 -0.00000 0.00000 -0.00000 -0.00000 -1.01131 D23 1.01132 -0.00000 0.00000 -0.00000 -0.00000 1.01132 D24 -1.04479 0.00000 0.00000 -0.00000 0.00000 -1.04479 D25 1.08469 -0.00000 0.00000 -0.00000 -0.00000 1.08469 D26 3.10732 -0.00000 0.00000 -0.00000 -0.00000 3.10732 D27 1.04620 0.00000 0.00000 0.00000 0.00000 1.04620 D28 -3.10751 -0.00000 0.00000 -0.00000 -0.00000 -3.10751 D29 -1.08487 -0.00000 0.00000 -0.00000 -0.00000 -1.08488 D30 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D31 -1.02532 0.00000 0.00000 0.00000 0.00000 -1.02531 D32 1.02367 -0.00000 0.00000 0.00000 0.00000 1.02367 D33 1.01237 -0.00000 -0.00000 -0.00000 -0.00000 1.01237 D34 3.12925 0.00000 0.00000 0.00000 0.00000 3.12925 D35 -1.10495 -0.00000 -0.00000 0.00000 0.00000 -1.10495 D36 -1.01242 -0.00000 -0.00000 -0.00000 -0.00000 -1.01242 D37 1.10446 0.00000 0.00000 0.00000 0.00000 1.10446 D38 -3.12975 -0.00000 -0.00000 0.00000 0.00000 -3.12975 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.964580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2046 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3726 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0987 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0998 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0992 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0966 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3428 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.0062 -DE/DX = 0.0 ! ! A3 A(3,2,8) 115.6463 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.4408 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7925 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2113 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5711 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.677 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4409 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1495 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2592 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.139 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.163 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.762 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7583 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5861 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7042 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3779 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3946 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4647 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5271 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1606 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6036 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5547 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5045 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0946 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2216 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6643 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.2096 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.4588 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.8291 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.4663 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2721 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.5653 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -122.4001 -DE/DX = -0.006 ! ! D2 D(8,2,3,4) 58.3566 -DE/DX = -0.0037 ! ! D3 D(1,2,8,9) -12.7634 -DE/DX = 0.0012 ! ! D4 D(1,2,8,10) 106.4451 -DE/DX = 0.0012 ! ! D5 D(1,2,8,11) -134.4398 -DE/DX = 0.0012 ! ! D6 D(3,2,8,9) 166.4488 -DE/DX = -0.0012 ! ! D7 D(3,2,8,10) -74.3427 -DE/DX = -0.0012 ! ! D8 D(3,2,8,11) 44.7724 -DE/DX = -0.0012 ! ! D9 D(2,3,4,7) 172.9849 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 52.6845 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -66.2042 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.7013 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.1371 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.414 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.3282 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5102 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.9591 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.4063 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.7553 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.3065 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9537 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9437 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9446 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8619 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1481 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0364 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9429 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.047 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1587 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9657 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7462 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6518 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 58.0047 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2928 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3092 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0073 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2807 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01470270 RMS(Int)= 0.00407499 Iteration 2 RMS(Cart)= 0.00015221 RMS(Int)= 0.00407305 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00407305 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407305 Iteration 1 RMS(Cart)= 0.00562073 RMS(Int)= 0.00155759 Iteration 2 RMS(Cart)= 0.00214923 RMS(Int)= 0.00173175 Iteration 3 RMS(Cart)= 0.00082177 RMS(Int)= 0.00187641 Iteration 4 RMS(Cart)= 0.00031422 RMS(Int)= 0.00194030 Iteration 5 RMS(Cart)= 0.00012015 RMS(Int)= 0.00196583 Iteration 6 RMS(Cart)= 0.00004594 RMS(Int)= 0.00197574 Iteration 7 RMS(Cart)= 0.00001757 RMS(Int)= 0.00197956 Iteration 8 RMS(Cart)= 0.00000672 RMS(Int)= 0.00198102 Iteration 9 RMS(Cart)= 0.00000257 RMS(Int)= 0.00198158 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.706518 -0.940482 2.989225 2 6 0 -0.026880 -0.628181 2.044818 3 8 0 1.308784 -0.943437 2.017150 4 6 0 2.264560 0.129183 1.947409 5 6 0 6.162749 -0.021904 2.215996 6 6 0 4.764105 0.582703 2.055516 7 6 0 3.652831 -0.473919 2.106194 8 6 0 -0.547427 0.129544 0.839186 9 1 0 -1.638145 0.125639 0.856363 10 1 0 -0.203367 1.170498 0.862833 11 1 0 -0.181117 -0.318462 -0.090086 12 1 0 2.059830 0.848721 2.752037 13 1 0 2.182974 0.657604 0.986329 14 1 0 3.803317 -1.217935 1.313041 15 1 0 3.689509 -1.017462 3.058502 16 1 0 4.596475 1.328725 2.845158 17 1 0 4.709327 1.128166 1.102647 18 1 0 6.937025 0.752252 2.177118 19 1 0 6.260020 -0.544434 3.175111 20 1 0 6.374330 -0.746820 1.420786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204718 0.000000 3 O 2.237494 1.372643 0.000000 4 C 3.325187 2.415323 1.438362 0.000000 5 C 6.973414 6.221606 4.944669 3.910351 0.000000 6 C 5.754964 4.941648 3.777542 2.542654 1.532159 7 C 4.472286 3.683454 2.392266 1.521920 2.552658 8 C 2.406852 1.516135 2.446304 3.022487 6.851643 9 H 2.560009 2.139357 3.342864 4.052345 7.919869 10 H 3.038247 2.159510 2.843900 2.889863 6.616669 11 H 3.185139 2.162760 2.655342 3.214515 6.756523 12 H 3.303057 2.652500 2.077489 1.098670 4.228389 13 H 3.861947 2.767145 2.095264 1.099800 4.220477 14 H 4.819252 3.943820 2.606495 2.141243 2.795128 15 H 4.397246 3.871775 2.599567 2.140047 2.796046 16 H 5.769904 5.083840 4.081327 2.771765 2.161772 17 H 6.096708 5.138491 4.085529 2.772810 2.162092 18 H 7.870744 7.100638 5.880311 4.719418 1.095596 19 H 6.980261 6.388245 5.100472 4.233758 1.096540 20 H 7.255061 6.432650 5.104319 4.234964 1.096645 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.467831 4.428504 0.000000 9 H 6.529600 5.469550 1.090860 0.000000 10 H 5.142351 4.372679 1.096596 1.774925 0.000000 11 H 5.465430 4.421196 1.094732 1.793299 1.767924 12 H 2.805175 2.168903 3.312703 4.217991 2.965585 13 H 2.794818 2.166777 2.784885 3.860159 2.443959 14 H 2.171792 1.097861 4.579215 5.623456 4.686237 15 H 2.172847 1.097121 4.918599 5.877073 4.976205 16 H 1.099173 2.164730 5.649928 6.653811 5.195491 17 H 1.099313 2.165633 5.357249 6.430872 4.918726 18 H 2.182915 3.506345 7.628555 8.698883 7.272377 19 H 2.182130 2.818685 7.228563 8.258728 7.075521 20 H 2.182508 2.819719 7.001214 8.079574 6.874120 11 12 13 14 15 11 H 0.000000 12 H 3.802870 0.000000 13 H 2.774941 1.780285 0.000000 14 H 4.318974 3.062927 2.499980 0.000000 15 H 5.038249 2.496480 3.060947 1.760618 0.000000 16 H 5.844165 2.583339 3.119397 3.076030 2.524420 17 H 5.237536 3.133434 2.572434 2.523748 3.077193 18 H 7.546826 4.911910 4.901830 3.801104 3.801984 19 H 7.225013 4.445387 4.781000 3.155360 2.616272 20 H 6.740928 4.788830 4.441692 2.616040 3.156521 16 17 18 19 20 16 H 0.000000 17 H 1.757642 0.000000 18 H 2.501354 2.501687 0.000000 19 H 2.526851 3.081776 1.770796 0.000000 20 H 3.081800 2.527651 1.770842 1.769656 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4078758 0.7050103 0.6661008 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6651780465 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.004680 -0.013054 -0.001362 Rot= 0.999988 0.004666 0.000012 0.001235 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315212918 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001610069 -0.005090112 -0.002796811 2 6 0.001913341 0.009168332 0.003193182 3 8 0.000214552 -0.002580273 0.003847735 4 6 -0.000246938 -0.000222644 -0.003780348 5 6 -0.000001009 -0.000003353 -0.000001717 6 6 -0.000008126 0.000018713 0.000006820 7 6 0.000011244 -0.000009891 -0.000025233 8 6 -0.000238986 -0.001287025 -0.000502569 9 1 -0.000042026 0.000053395 -0.000100337 10 1 0.000162894 -0.000141656 0.000227668 11 1 -0.000012111 0.000098677 -0.000040418 12 1 -0.000091440 -0.000029513 0.000040369 13 1 -0.000040303 0.000010387 -0.000061924 14 1 0.000003792 0.000006100 0.000001565 15 1 -0.000019379 0.000020908 0.000000059 16 1 -0.000000251 -0.000011412 -0.000009499 17 1 0.000004022 -0.000003605 0.000004173 18 1 0.000000458 -0.000001700 -0.000000299 19 1 -0.000000874 0.000003235 -0.000004578 20 1 0.000001208 0.000001437 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.009168332 RMS 0.001694400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269708 RMS 0.000868342 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00072 0.00228 0.00243 0.00268 0.00351 Eigenvalues --- 0.03553 0.03674 0.04019 0.04159 0.04622 Eigenvalues --- 0.05201 0.05420 0.05471 0.05795 0.06161 Eigenvalues --- 0.06597 0.07967 0.08291 0.10747 0.11179 Eigenvalues --- 0.12833 0.13849 0.14408 0.14539 0.15021 Eigenvalues --- 0.15398 0.16047 0.16595 0.17751 0.19945 Eigenvalues --- 0.20972 0.23796 0.24336 0.27666 0.29122 Eigenvalues --- 0.29485 0.31485 0.33103 0.33953 0.34247 Eigenvalues --- 0.34537 0.34606 0.34741 0.34796 0.34835 Eigenvalues --- 0.34869 0.35014 0.35053 0.35559 0.35680 Eigenvalues --- 0.37197 0.47337 0.900361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.92899917D-05 EMin= 7.23990305D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01588328 RMS(Int)= 0.00021632 Iteration 2 RMS(Cart)= 0.00024060 RMS(Int)= 0.00002649 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002649 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27659 0.00004 0.00000 -0.00054 -0.00054 2.27605 R2 2.59392 0.00047 0.00000 0.00265 0.00265 2.59657 R3 2.86508 -0.00026 0.00000 -0.00090 -0.00090 2.86418 R4 2.71811 -0.00024 0.00000 -0.00025 -0.00025 2.71786 R5 2.87601 -0.00002 0.00000 -0.00008 -0.00008 2.87593 R6 2.07619 0.00003 0.00000 0.00002 0.00002 2.07621 R7 2.07832 0.00006 0.00000 0.00028 0.00028 2.07860 R8 2.89536 -0.00000 0.00000 0.00000 0.00000 2.89536 R9 2.07038 -0.00000 0.00000 0.00000 0.00000 2.07038 R10 2.07216 -0.00001 0.00000 -0.00002 -0.00002 2.07214 R11 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07235 R12 2.89933 -0.00000 0.00000 0.00000 0.00000 2.89933 R13 2.07714 -0.00001 0.00000 -0.00005 -0.00005 2.07709 R14 2.07740 -0.00001 0.00000 -0.00002 -0.00002 2.07738 R15 2.07466 -0.00000 0.00000 0.00001 0.00001 2.07466 R16 2.07326 -0.00001 0.00000 -0.00001 -0.00001 2.07325 R17 2.06143 0.00004 0.00000 -0.00005 -0.00005 2.06137 R18 2.07227 -0.00008 0.00000 -0.00019 -0.00019 2.07208 R19 2.06874 -0.00001 0.00000 0.00005 0.00005 2.06880 A1 2.10042 0.00072 0.00000 0.00245 0.00231 2.10273 A2 2.16427 -0.00006 0.00000 0.00165 0.00151 2.16578 A3 2.01844 -0.00062 0.00000 -0.00380 -0.00395 2.01449 A4 2.06723 -0.00064 0.00000 -0.00287 -0.00287 2.06436 A5 1.88133 0.00011 0.00000 0.00064 0.00064 1.88197 A6 1.90610 -0.00011 0.00000 -0.00022 -0.00022 1.90588 A7 1.92984 -0.00005 0.00000 -0.00036 -0.00036 1.92948 A8 1.93168 0.00004 0.00000 -0.00005 -0.00005 1.93163 A9 1.92756 0.00000 0.00000 -0.00017 -0.00017 1.92738 A10 1.88757 0.00001 0.00000 0.00014 0.00014 1.88771 A11 1.94183 0.00000 0.00000 0.00002 0.00002 1.94185 A12 1.93974 -0.00000 0.00000 -0.00001 -0.00001 1.93974 A13 1.94016 0.00000 0.00000 0.00001 0.00001 1.94017 A14 1.88080 -0.00000 0.00000 -0.00001 -0.00001 1.88079 A15 1.88074 -0.00000 0.00000 -0.00002 -0.00002 1.88073 A16 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A17 1.96705 -0.00000 0.00000 0.00004 0.00004 1.96709 A18 1.90900 0.00000 0.00000 0.00003 0.00003 1.90903 A19 1.90930 -0.00000 0.00000 -0.00004 -0.00004 1.90926 A20 1.91052 -0.00000 0.00000 -0.00006 -0.00006 1.91047 A21 1.91161 0.00000 0.00000 0.00002 0.00002 1.91163 A22 1.85285 0.00000 0.00000 0.00002 0.00002 1.85287 A23 1.96529 -0.00000 0.00000 0.00002 0.00002 1.96531 A24 1.89464 0.00001 0.00000 0.00012 0.00012 1.89476 A25 1.89376 -0.00002 0.00000 -0.00020 -0.00020 1.89357 A26 1.92152 -0.00000 0.00000 -0.00003 -0.00003 1.92149 A27 1.92373 0.00001 0.00000 -0.00002 -0.00002 1.92371 A28 1.86164 0.00001 0.00000 0.00011 0.00011 1.86175 A29 1.90602 0.00025 0.00000 0.00258 0.00258 1.90860 A30 1.92788 -0.00053 0.00000 0.00091 0.00090 1.92878 A31 1.93435 0.00019 0.00000 -0.00401 -0.00401 1.93034 A32 1.89312 0.00011 0.00000 0.00172 0.00171 1.89483 A33 1.92460 -0.00009 0.00000 0.00031 0.00031 1.92491 A34 1.87737 0.00007 0.00000 -0.00144 -0.00144 1.87593 D1 -2.07345 -0.00627 0.00000 0.00000 0.00000 -2.07345 D2 1.05745 -0.00286 0.00000 0.03051 0.03052 1.08797 D3 -0.23508 0.00185 0.00000 0.04614 0.04614 -0.18895 D4 1.84551 0.00181 0.00000 0.05041 0.05040 1.89591 D5 -2.35871 0.00167 0.00000 0.04664 0.04664 -2.31207 D6 2.91764 -0.00171 0.00000 0.01437 0.01437 2.93201 D7 -1.28496 -0.00175 0.00000 0.01864 0.01864 -1.26632 D8 0.79401 -0.00189 0.00000 0.01487 0.01487 0.80889 D9 3.01933 0.00000 0.00000 -0.00191 -0.00191 3.01742 D10 0.91969 -0.00005 0.00000 -0.00211 -0.00211 0.91759 D11 -1.15531 0.00004 0.00000 -0.00193 -0.00193 -1.15724 D12 -3.13636 0.00002 0.00000 -0.00100 -0.00100 -3.13735 D13 1.01470 0.00002 0.00000 -0.00105 -0.00105 1.01365 D14 -1.00205 0.00001 0.00000 -0.00114 -0.00114 -1.00319 D15 -1.05291 -0.00003 0.00000 -0.00089 -0.00089 -1.05380 D16 3.09816 -0.00003 0.00000 -0.00095 -0.00095 3.09721 D17 1.08140 -0.00003 0.00000 -0.00104 -0.00104 1.08036 D18 1.03685 0.00001 0.00000 -0.00086 -0.00086 1.03600 D19 -1.09527 0.00001 0.00000 -0.00092 -0.00092 -1.09619 D20 -3.11202 0.00001 0.00000 -0.00100 -0.00100 -3.11303 D21 -3.14078 0.00000 0.00000 -0.00004 -0.00004 -3.14082 D22 -1.01131 -0.00000 0.00000 -0.00007 -0.00007 -1.01138 D23 1.01132 0.00000 0.00000 -0.00005 -0.00005 1.01127 D24 -1.04479 0.00000 0.00000 -0.00004 -0.00004 -1.04483 D25 1.08469 -0.00000 0.00000 -0.00007 -0.00007 1.08461 D26 3.10732 -0.00000 0.00000 -0.00006 -0.00006 3.10726 D27 1.04620 0.00000 0.00000 -0.00004 -0.00004 1.04616 D28 -3.10751 -0.00000 0.00000 -0.00007 -0.00007 -3.10758 D29 -1.08487 -0.00000 0.00000 -0.00006 -0.00006 -1.08493 D30 3.14099 -0.00001 0.00000 -0.00014 -0.00014 3.14085 D31 -1.02531 -0.00000 0.00000 0.00000 0.00000 -1.02531 D32 1.02367 0.00001 0.00000 0.00011 0.00011 1.02377 D33 1.01237 -0.00001 0.00000 -0.00016 -0.00016 1.01221 D34 3.12925 -0.00000 0.00000 -0.00002 -0.00002 3.12923 D35 -1.10495 0.00001 0.00000 0.00009 0.00009 -1.10486 D36 -1.01242 -0.00001 0.00000 -0.00016 -0.00016 -1.01258 D37 1.10446 -0.00000 0.00000 -0.00001 -0.00001 1.10444 D38 -3.12975 0.00001 0.00000 0.00009 0.00009 -3.12965 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.074211 0.001800 NO RMS Displacement 0.015903 0.001200 NO Predicted change in Energy=-4.500197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.707802 -0.934122 2.990907 2 6 0 -0.027353 -0.615418 2.049592 3 8 0 1.308105 -0.936852 2.014400 4 6 0 2.265517 0.134709 1.954222 5 6 0 6.164038 -0.023356 2.213712 6 6 0 4.765788 0.584301 2.061514 7 6 0 3.653355 -0.471440 2.104556 8 6 0 -0.551361 0.121961 0.833489 9 1 0 -1.641664 0.138820 0.862943 10 1 0 -0.186336 1.155875 0.824273 11 1 0 -0.203850 -0.357733 -0.087181 12 1 0 2.062944 0.846252 2.766487 13 1 0 2.183070 0.672953 0.998511 14 1 0 3.801471 -1.208255 1.304260 15 1 0 3.691148 -1.023721 3.051776 16 1 0 4.600495 1.323150 2.858322 17 1 0 4.709866 1.138607 1.113838 18 1 0 6.939150 0.750226 2.180465 19 1 0 6.262543 -0.554795 3.167783 20 1 0 6.373258 -0.741165 1.411465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204432 0.000000 3 O 2.239967 1.374047 0.000000 4 C 3.325318 2.414340 1.438229 0.000000 5 C 6.975365 6.221800 4.945128 3.910344 0.000000 6 C 5.755829 4.941019 3.777790 2.542636 1.532160 7 C 4.474303 3.683933 2.392684 1.521878 2.552689 8 C 2.407123 1.515658 2.444023 3.031667 6.857311 9 H 2.559596 2.140797 3.344258 4.056719 7.923374 10 H 3.055212 2.159667 2.833595 2.886372 6.606692 11 H 3.171879 2.159479 2.652928 3.241542 6.779079 12 H 3.301080 2.649483 2.077228 1.098683 4.228563 13 H 3.861279 2.765979 2.095010 1.099949 4.220150 14 H 4.822185 3.945487 2.606690 2.141298 2.795141 15 H 4.400283 3.872768 2.600498 2.139862 2.796116 16 H 5.769825 5.082231 4.081624 2.771627 2.161774 17 H 6.096779 5.137458 4.085403 2.772886 2.162059 18 H 7.872085 7.100301 5.880687 4.719417 1.095597 19 H 6.982900 6.388804 5.101247 4.233718 1.096532 20 H 7.257636 6.433571 5.104665 4.235006 1.096642 6 7 8 9 10 6 C 0.000000 7 C 1.534258 0.000000 8 C 5.476666 4.432535 0.000000 9 H 6.533794 5.472773 1.090831 0.000000 10 H 5.136243 4.362397 1.096497 1.775916 0.000000 11 H 5.495600 4.437868 1.094761 1.793491 1.766936 12 H 2.805525 2.168841 3.331016 4.224696 2.987862 13 H 2.794327 2.166727 2.794268 3.864229 2.424388 14 H 2.171773 1.097865 4.575832 5.624686 4.660697 15 H 2.172833 1.097118 4.922627 5.880593 4.974664 16 H 1.099147 2.164669 5.664312 6.659484 5.203757 17 H 1.099305 2.165638 5.365880 6.434629 4.904787 18 H 2.182930 3.506377 7.636545 8.702876 7.264734 19 H 2.182120 2.818734 7.234377 8.262559 7.071525 20 H 2.182518 2.819752 7.002099 8.081722 6.853599 11 12 13 14 15 11 H 0.000000 12 H 3.838145 0.000000 13 H 2.817521 1.780506 0.000000 14 H 4.324591 3.062936 2.500329 0.000000 15 H 5.046543 2.495844 3.060865 1.760691 0.000000 16 H 5.880739 2.583608 3.118590 3.075965 2.524310 17 H 5.275044 3.134152 2.571931 2.523728 3.077182 18 H 7.575767 4.912232 4.901355 3.801107 3.802050 19 H 7.242090 4.445290 4.780712 3.155409 2.616376 20 H 6.756575 4.789027 4.441614 2.616057 3.156608 16 17 18 19 20 16 H 0.000000 17 H 1.757624 0.000000 18 H 2.501408 2.501648 0.000000 19 H 2.526825 3.081738 1.770783 0.000000 20 H 3.081798 2.527647 1.770831 1.769646 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4145016 0.7041516 0.6656966 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5890469833 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000421 0.001269 -0.000334 Rot= 1.000000 0.000756 0.000077 0.000280 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315258947 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000938971 -0.003880908 -0.001973077 2 6 0.001283361 0.005559861 0.001079806 3 8 -0.000264585 -0.001592804 0.004535889 4 6 -0.000134849 -0.000086153 -0.003639384 5 6 -0.000002008 0.000000747 0.000000149 6 6 0.000001134 0.000000041 0.000001005 7 6 0.000011230 -0.000002197 -0.000001133 8 6 0.000034513 -0.000010098 0.000007277 9 1 0.000002091 0.000000688 -0.000006750 10 1 0.000031284 -0.000006447 -0.000009612 11 1 -0.000009868 -0.000001901 -0.000001902 12 1 0.000000662 0.000013534 0.000000565 13 1 -0.000010103 0.000006188 0.000008148 14 1 -0.000002305 0.000000432 -0.000000173 15 1 -0.000001403 0.000002365 -0.000000475 16 1 0.000000215 -0.000000209 -0.000000152 17 1 -0.000001852 -0.000001697 0.000000024 18 1 0.000000270 -0.000000231 -0.000000305 19 1 0.000000801 -0.000000678 0.000000409 20 1 0.000000383 -0.000000532 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559861 RMS 0.001224856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005372758 RMS 0.000716856 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.60D-05 DEPred=-4.50D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 1.1852D+00 2.7887D-01 Trust test= 1.02D+00 RLast= 9.30D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.00228 0.00243 0.00268 0.00350 Eigenvalues --- 0.03553 0.03732 0.04018 0.04159 0.04622 Eigenvalues --- 0.05202 0.05420 0.05471 0.05798 0.06168 Eigenvalues --- 0.06597 0.07966 0.08292 0.10748 0.11181 Eigenvalues --- 0.12833 0.13850 0.14402 0.14537 0.15017 Eigenvalues --- 0.15405 0.16048 0.16595 0.17752 0.19914 Eigenvalues --- 0.20972 0.23807 0.24320 0.27583 0.29113 Eigenvalues --- 0.29487 0.31485 0.33111 0.33943 0.34241 Eigenvalues --- 0.34536 0.34604 0.34740 0.34796 0.34835 Eigenvalues --- 0.34869 0.35014 0.35053 0.35557 0.35658 Eigenvalues --- 0.37208 0.47319 0.900311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22164678D-06 EMin= 6.98635107D-04 Quartic linear search produced a step of 0.03705. Iteration 1 RMS(Cart)= 0.00573751 RMS(Int)= 0.00004194 Iteration 2 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27605 0.00002 -0.00002 -0.00001 -0.00003 2.27602 R2 2.59657 -0.00003 0.00010 0.00014 0.00024 2.59682 R3 2.86418 -0.00002 -0.00003 -0.00023 -0.00026 2.86391 R4 2.71786 0.00001 -0.00001 -0.00003 -0.00004 2.71782 R5 2.87593 0.00001 -0.00000 0.00003 0.00003 2.87596 R6 2.07621 0.00001 0.00000 0.00000 0.00000 2.07621 R7 2.07860 -0.00000 0.00001 -0.00002 -0.00001 2.07859 R8 2.89536 -0.00000 0.00000 -0.00002 -0.00002 2.89535 R9 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R10 2.07214 0.00000 -0.00000 0.00000 0.00000 2.07215 R11 2.07235 0.00000 -0.00000 0.00000 0.00000 2.07236 R12 2.89933 -0.00000 0.00000 -0.00001 -0.00001 2.89932 R13 2.07709 -0.00000 -0.00000 0.00000 0.00000 2.07709 R14 2.07738 -0.00000 -0.00000 0.00000 -0.00000 2.07738 R15 2.07466 -0.00000 0.00000 -0.00000 -0.00000 2.07466 R16 2.07325 -0.00000 -0.00000 -0.00000 -0.00000 2.07325 R17 2.06137 -0.00000 -0.00000 -0.00006 -0.00006 2.06131 R18 2.07208 0.00000 -0.00001 -0.00009 -0.00010 2.07198 R19 2.06880 -0.00000 0.00000 0.00014 0.00014 2.06894 A1 2.10273 -0.00000 0.00009 -0.00035 -0.00027 2.10246 A2 2.16578 0.00006 0.00006 0.00060 0.00065 2.16642 A3 2.01449 -0.00009 -0.00015 -0.00026 -0.00041 2.01408 A4 2.06436 -0.00009 -0.00011 0.00064 0.00053 2.06490 A5 1.88197 -0.00000 0.00002 -0.00008 -0.00006 1.88191 A6 1.90588 0.00000 -0.00001 0.00016 0.00015 1.90603 A7 1.92948 -0.00000 -0.00001 0.00007 0.00006 1.92953 A8 1.93163 0.00000 -0.00000 -0.00005 -0.00005 1.93157 A9 1.92738 0.00001 -0.00001 -0.00003 -0.00003 1.92735 A10 1.88771 -0.00001 0.00001 -0.00006 -0.00006 1.88765 A11 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A12 1.93974 0.00000 -0.00000 0.00000 0.00000 1.93974 A13 1.94017 0.00000 0.00000 0.00001 0.00001 1.94018 A14 1.88079 -0.00000 -0.00000 -0.00000 -0.00000 1.88079 A15 1.88073 -0.00000 -0.00000 -0.00000 -0.00001 1.88072 A16 1.87773 -0.00000 -0.00000 -0.00001 -0.00001 1.87772 A17 1.96709 -0.00000 0.00000 -0.00000 -0.00000 1.96708 A18 1.90903 -0.00000 0.00000 -0.00000 -0.00000 1.90903 A19 1.90926 0.00000 -0.00000 0.00001 0.00001 1.90927 A20 1.91047 0.00000 -0.00000 -0.00000 -0.00000 1.91046 A21 1.91163 -0.00000 0.00000 -0.00001 -0.00001 1.91162 A22 1.85287 0.00000 0.00000 0.00001 0.00001 1.85287 A23 1.96531 0.00000 0.00000 0.00002 0.00002 1.96533 A24 1.89476 -0.00000 0.00000 -0.00001 -0.00000 1.89476 A25 1.89357 -0.00000 -0.00001 -0.00002 -0.00003 1.89354 A26 1.92149 0.00000 -0.00000 -0.00000 -0.00000 1.92148 A27 1.92371 -0.00000 -0.00000 0.00001 0.00001 1.92372 A28 1.86175 0.00000 0.00000 0.00000 0.00000 1.86176 A29 1.90860 0.00001 0.00010 0.00033 0.00043 1.90903 A30 1.92878 -0.00001 0.00003 0.00092 0.00096 1.92974 A31 1.93034 0.00000 -0.00015 -0.00122 -0.00137 1.92897 A32 1.89483 0.00001 0.00006 0.00089 0.00095 1.89578 A33 1.92491 -0.00001 0.00001 -0.00034 -0.00033 1.92458 A34 1.87593 -0.00001 -0.00005 -0.00056 -0.00062 1.87531 D1 -2.07345 -0.00537 0.00000 0.00000 0.00000 -2.07345 D2 1.08797 -0.00333 0.00113 0.00086 0.00199 1.08996 D3 -0.18895 0.00107 0.00171 0.01505 0.01676 -0.17219 D4 1.89591 0.00109 0.00187 0.01693 0.01879 1.91471 D5 -2.31207 0.00107 0.00173 0.01604 0.01777 -2.29431 D6 2.93201 -0.00106 0.00053 0.01415 0.01468 2.94669 D7 -1.26632 -0.00104 0.00069 0.01602 0.01671 -1.24960 D8 0.80889 -0.00106 0.00055 0.01513 0.01568 0.82457 D9 3.01742 0.00000 -0.00007 -0.00201 -0.00208 3.01533 D10 0.91759 0.00000 -0.00008 -0.00199 -0.00207 0.91551 D11 -1.15724 0.00001 -0.00007 -0.00206 -0.00213 -1.15937 D12 -3.13735 -0.00000 -0.00004 -0.00014 -0.00018 -3.13753 D13 1.01365 -0.00000 -0.00004 -0.00014 -0.00018 1.01347 D14 -1.00319 -0.00000 -0.00004 -0.00013 -0.00017 -1.00336 D15 -1.05380 0.00000 -0.00003 -0.00003 -0.00006 -1.05386 D16 3.09721 0.00000 -0.00004 -0.00003 -0.00007 3.09714 D17 1.08036 0.00000 -0.00004 -0.00001 -0.00005 1.08031 D18 1.03600 -0.00000 -0.00003 -0.00016 -0.00019 1.03581 D19 -1.09619 -0.00000 -0.00003 -0.00016 -0.00019 -1.09638 D20 -3.11303 -0.00000 -0.00004 -0.00014 -0.00018 -3.11321 D21 -3.14082 -0.00000 -0.00000 0.00001 0.00001 -3.14081 D22 -1.01138 -0.00000 -0.00000 0.00001 0.00000 -1.01137 D23 1.01127 0.00000 -0.00000 0.00002 0.00001 1.01129 D24 -1.04483 -0.00000 -0.00000 0.00001 0.00001 -1.04482 D25 1.08461 -0.00000 -0.00000 0.00001 0.00000 1.08462 D26 3.10726 0.00000 -0.00000 0.00002 0.00001 3.10728 D27 1.04616 -0.00000 -0.00000 0.00001 0.00001 1.04617 D28 -3.10758 -0.00000 -0.00000 0.00001 0.00000 -3.10757 D29 -1.08493 0.00000 -0.00000 0.00002 0.00001 -1.08492 D30 3.14085 -0.00000 -0.00001 0.00003 0.00002 3.14087 D31 -1.02531 -0.00000 0.00000 0.00003 0.00003 -1.02528 D32 1.02377 0.00000 0.00000 0.00004 0.00004 1.02382 D33 1.01221 -0.00000 -0.00001 0.00004 0.00003 1.01224 D34 3.12923 -0.00000 -0.00000 0.00004 0.00004 3.12927 D35 -1.10486 0.00000 0.00000 0.00004 0.00005 -1.10482 D36 -1.01258 0.00000 -0.00001 0.00003 0.00003 -1.01255 D37 1.10444 -0.00000 -0.00000 0.00003 0.00003 1.10448 D38 -3.12965 0.00000 0.00000 0.00004 0.00004 -3.12961 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.027380 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-6.458023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.706278 -0.937777 2.990123 2 6 0 -0.027176 -0.616056 2.048878 3 8 0 1.308571 -0.936598 2.011596 4 6 0 2.265823 0.135183 1.953318 5 6 0 6.164226 -0.022836 2.214830 6 6 0 4.766022 0.584876 2.062509 7 6 0 3.653650 -0.470995 2.103806 8 6 0 -0.552761 0.121713 0.833867 9 1 0 -1.642503 0.151256 0.871732 10 1 0 -0.175084 1.150885 0.814990 11 1 0 -0.218339 -0.367619 -0.086667 12 1 0 2.062750 0.845797 2.766273 13 1 0 2.183965 0.674572 0.998209 14 1 0 3.802286 -1.206956 1.302823 15 1 0 3.690927 -1.024265 3.050468 16 1 0 4.600232 1.322854 2.860022 17 1 0 4.710574 1.140190 1.115397 18 1 0 6.939300 0.750839 2.182851 19 1 0 6.262241 -0.555299 3.168382 20 1 0 6.373957 -0.739765 1.411928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204418 0.000000 3 O 2.239896 1.374176 0.000000 4 C 3.325597 2.414817 1.438208 0.000000 5 C 6.974383 6.221970 4.945063 3.910358 0.000000 6 C 5.755433 4.941374 3.777756 2.542664 1.532152 7 C 4.473524 3.684094 2.392631 1.521894 2.552678 8 C 2.407390 1.515518 2.443691 3.032783 6.859000 9 H 2.559314 2.140962 3.345378 4.055256 7.923335 10 H 3.062005 2.160194 2.826780 2.878449 6.597275 11 H 3.166986 2.158430 2.656671 3.253523 6.793593 12 H 3.301327 2.649427 2.077319 1.098684 4.228560 13 H 3.862757 2.767449 2.095027 1.099943 4.220074 14 H 4.821472 3.945953 2.606544 2.141308 2.795113 15 H 4.398469 3.872222 2.600492 2.139855 2.796133 16 H 5.769439 5.082346 4.081664 2.771667 2.161765 17 H 6.097117 5.138295 4.085321 2.772897 2.162057 18 H 7.871339 7.100573 5.880636 4.719439 1.095598 19 H 6.981284 6.388564 5.101214 4.233734 1.096533 20 H 7.256696 6.433935 5.104555 4.235020 1.096644 6 7 8 9 10 6 C 0.000000 7 C 1.534255 0.000000 8 C 5.478461 4.433728 0.000000 9 H 6.532623 5.473065 1.090799 0.000000 10 H 5.127495 4.353246 1.096445 1.776456 0.000000 11 H 5.510903 4.449849 1.094836 1.793322 1.766553 12 H 2.805538 2.168817 3.331575 4.219072 2.984709 13 H 2.794244 2.166713 2.796843 3.864157 2.413619 14 H 2.171767 1.097864 4.577305 5.628171 4.649395 15 H 2.172838 1.097117 4.922954 5.879983 4.967362 16 H 1.099147 2.164665 5.665809 6.655650 5.197632 17 H 1.099304 2.165631 5.368357 6.434202 4.894897 18 H 2.182925 3.506368 7.638491 8.702061 7.255725 19 H 2.182115 2.818719 7.235507 8.261888 7.063192 20 H 2.182518 2.819752 7.003979 8.083894 6.842575 11 12 13 14 15 11 H 0.000000 12 H 3.849027 0.000000 13 H 2.834463 1.780467 0.000000 14 H 4.335966 3.062919 2.500381 0.000000 15 H 5.055211 2.495768 3.060841 1.760693 0.000000 16 H 5.895702 2.583638 3.118488 3.075960 2.524297 17 H 5.292696 3.134172 2.571826 2.523730 3.077182 18 H 7.591670 4.912243 4.901266 3.801087 3.802063 19 H 7.254549 4.445277 4.780646 3.155368 2.616389 20 H 6.770719 4.789025 4.441570 2.616039 3.156645 16 17 18 19 20 16 H 0.000000 17 H 1.757629 0.000000 18 H 2.501399 2.501654 0.000000 19 H 2.526820 3.081737 1.770784 0.000000 20 H 3.081797 2.527648 1.770829 1.769645 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4141276 0.7040870 0.6656236 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5794580216 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000378 0.001645 -0.000472 Rot= 1.000000 -0.000463 0.000017 -0.000157 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315259756 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000957653 -0.003797172 -0.001985744 2 6 0.001343743 0.005433170 0.001096903 3 8 -0.000272839 -0.001583056 0.004496680 4 6 -0.000130908 -0.000069472 -0.003617542 5 6 0.000003013 -0.000001228 0.000000174 6 6 -0.000003450 0.000000808 0.000001118 7 6 0.000005678 0.000000355 0.000002155 8 6 0.000019105 0.000031175 0.000018181 9 1 -0.000001361 -0.000007292 -0.000010327 10 1 0.000007068 -0.000010071 -0.000005735 11 1 -0.000007518 -0.000006241 -0.000005436 12 1 -0.000002894 0.000007973 0.000003603 13 1 0.000001072 0.000000586 0.000008289 14 1 -0.000003078 -0.000000232 -0.000000346 15 1 0.000000393 0.000001566 -0.000001156 16 1 0.000000232 0.000000328 -0.000000770 17 1 -0.000001031 -0.000000945 0.000000013 18 1 0.000000278 -0.000000371 -0.000000119 19 1 0.000000639 -0.000000088 -0.000000126 20 1 -0.000000488 0.000000207 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433170 RMS 0.001209122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005321843 RMS 0.000709938 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.09D-07 DEPred=-6.46D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.14D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00053 0.00228 0.00243 0.00269 0.00355 Eigenvalues --- 0.03553 0.03786 0.04018 0.04159 0.04622 Eigenvalues --- 0.05201 0.05420 0.05471 0.05794 0.06210 Eigenvalues --- 0.06596 0.07965 0.08291 0.10750 0.11181 Eigenvalues --- 0.12834 0.13852 0.14424 0.14537 0.15011 Eigenvalues --- 0.15406 0.16062 0.16595 0.17751 0.19703 Eigenvalues --- 0.20976 0.23871 0.24328 0.27431 0.29111 Eigenvalues --- 0.29485 0.31487 0.33108 0.33941 0.34240 Eigenvalues --- 0.34536 0.34612 0.34741 0.34796 0.34835 Eigenvalues --- 0.34869 0.35015 0.35053 0.35559 0.35678 Eigenvalues --- 0.37187 0.46568 0.900421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.76074473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33103 -0.33103 Iteration 1 RMS(Cart)= 0.00204154 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27602 0.00000 -0.00001 0.00000 -0.00001 2.27601 R2 2.59682 -0.00003 0.00008 -0.00006 0.00002 2.59684 R3 2.86391 0.00000 -0.00009 0.00003 -0.00005 2.86386 R4 2.71782 0.00001 -0.00001 0.00007 0.00005 2.71787 R5 2.87596 0.00000 0.00001 0.00000 0.00001 2.87598 R6 2.07621 0.00001 0.00000 0.00001 0.00001 2.07622 R7 2.07859 -0.00001 -0.00000 -0.00002 -0.00002 2.07857 R8 2.89535 0.00000 -0.00001 0.00001 0.00000 2.89535 R9 2.07038 -0.00000 0.00000 -0.00000 0.00000 2.07038 R10 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R11 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07236 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89932 R13 2.07709 -0.00000 0.00000 -0.00000 -0.00000 2.07709 R14 2.07738 -0.00000 -0.00000 -0.00000 -0.00000 2.07738 R15 2.07466 0.00000 -0.00000 -0.00000 -0.00000 2.07466 R16 2.07325 -0.00000 -0.00000 -0.00001 -0.00001 2.07325 R17 2.06131 0.00000 -0.00002 0.00001 -0.00001 2.06130 R18 2.07198 -0.00001 -0.00003 -0.00003 -0.00006 2.07192 R19 2.06894 0.00001 0.00005 0.00002 0.00007 2.06901 A1 2.10246 0.00003 -0.00009 0.00003 -0.00006 2.10240 A2 2.16642 -0.00003 0.00021 -0.00001 0.00020 2.16662 A3 2.01408 -0.00004 -0.00014 -0.00001 -0.00015 2.01393 A4 2.06490 -0.00006 0.00018 -0.00021 -0.00004 2.06486 A5 1.88191 -0.00000 -0.00002 -0.00002 -0.00004 1.88188 A6 1.90603 -0.00000 0.00005 0.00001 0.00006 1.90609 A7 1.92953 0.00000 0.00002 0.00000 0.00002 1.92956 A8 1.93157 0.00000 -0.00002 0.00001 -0.00001 1.93156 A9 1.92735 0.00000 -0.00001 0.00001 -0.00001 1.92734 A10 1.88765 -0.00000 -0.00002 -0.00001 -0.00003 1.88762 A11 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94018 -0.00000 0.00000 -0.00001 -0.00000 1.94018 A14 1.88079 -0.00000 -0.00000 -0.00000 -0.00000 1.88079 A15 1.88072 0.00000 -0.00000 0.00000 0.00000 1.88072 A16 1.87772 -0.00000 -0.00000 -0.00000 -0.00000 1.87772 A17 1.96708 -0.00000 -0.00000 -0.00000 -0.00000 1.96708 A18 1.90903 0.00000 -0.00000 0.00000 0.00000 1.90903 A19 1.90927 0.00000 0.00000 -0.00000 0.00000 1.90927 A20 1.91046 0.00000 -0.00000 0.00000 0.00000 1.91047 A21 1.91162 -0.00000 -0.00000 -0.00001 -0.00001 1.91161 A22 1.85287 -0.00000 0.00000 0.00000 0.00000 1.85288 A23 1.96533 0.00000 0.00001 0.00000 0.00001 1.96534 A24 1.89476 -0.00000 -0.00000 -0.00003 -0.00003 1.89473 A25 1.89354 0.00000 -0.00001 0.00001 -0.00000 1.89354 A26 1.92148 0.00000 -0.00000 0.00001 0.00001 1.92149 A27 1.92372 -0.00000 0.00000 0.00000 0.00001 1.92373 A28 1.86176 0.00000 0.00000 0.00000 0.00000 1.86176 A29 1.90903 0.00001 0.00014 0.00001 0.00016 1.90918 A30 1.92974 0.00000 0.00032 0.00007 0.00039 1.93013 A31 1.92897 -0.00000 -0.00045 -0.00002 -0.00047 1.92850 A32 1.89578 0.00001 0.00032 0.00006 0.00037 1.89616 A33 1.92458 -0.00001 -0.00011 -0.00013 -0.00024 1.92434 A34 1.87531 -0.00000 -0.00020 0.00001 -0.00019 1.87512 D1 -2.07345 -0.00532 0.00000 0.00000 -0.00000 -2.07345 D2 1.08996 -0.00330 0.00066 -0.00018 0.00048 1.09043 D3 -0.17219 0.00105 0.00555 -0.00024 0.00531 -0.16688 D4 1.91471 0.00106 0.00622 -0.00012 0.00610 1.92081 D5 -2.29431 0.00106 0.00588 -0.00007 0.00581 -2.28849 D6 2.94669 -0.00106 0.00486 -0.00005 0.00481 2.95149 D7 -1.24960 -0.00104 0.00553 0.00007 0.00560 -1.24400 D8 0.82457 -0.00105 0.00519 0.00012 0.00531 0.82988 D9 3.01533 -0.00000 -0.00069 -0.00086 -0.00155 3.01379 D10 0.91551 -0.00000 -0.00069 -0.00086 -0.00155 0.91397 D11 -1.15937 0.00000 -0.00070 -0.00086 -0.00156 -1.16094 D12 -3.13753 0.00000 -0.00006 -0.00010 -0.00015 -3.13768 D13 1.01347 0.00000 -0.00006 -0.00009 -0.00015 1.01332 D14 -1.00336 0.00000 -0.00006 -0.00009 -0.00014 -1.00350 D15 -1.05386 0.00000 -0.00002 -0.00009 -0.00011 -1.05397 D16 3.09714 -0.00000 -0.00002 -0.00009 -0.00011 3.09703 D17 1.08031 0.00000 -0.00002 -0.00008 -0.00010 1.08021 D18 1.03581 -0.00000 -0.00006 -0.00009 -0.00016 1.03565 D19 -1.09638 -0.00000 -0.00006 -0.00009 -0.00015 -1.09653 D20 -3.11321 -0.00000 -0.00006 -0.00008 -0.00014 -3.11335 D21 -3.14081 -0.00000 0.00000 0.00001 0.00001 -3.14080 D22 -1.01137 -0.00000 0.00000 0.00001 0.00001 -1.01136 D23 1.01129 0.00000 0.00000 0.00001 0.00002 1.01130 D24 -1.04482 -0.00000 0.00000 0.00001 0.00001 -1.04481 D25 1.08462 0.00000 0.00000 0.00001 0.00001 1.08463 D26 3.10728 0.00000 0.00000 0.00002 0.00002 3.10730 D27 1.04617 -0.00000 0.00000 0.00001 0.00001 1.04618 D28 -3.10757 0.00000 0.00000 0.00001 0.00001 -3.10756 D29 -1.08492 0.00000 0.00000 0.00001 0.00002 -1.08490 D30 3.14087 0.00000 0.00001 0.00003 0.00003 3.14091 D31 -1.02528 -0.00000 0.00001 -0.00000 0.00001 -1.02527 D32 1.02382 0.00000 0.00001 0.00001 0.00002 1.02384 D33 1.01224 0.00000 0.00001 0.00002 0.00003 1.01228 D34 3.12927 -0.00000 0.00001 -0.00000 0.00001 3.12928 D35 -1.10482 -0.00000 0.00002 0.00001 0.00002 -1.10479 D36 -1.01255 0.00000 0.00001 0.00002 0.00003 -1.01252 D37 1.10448 -0.00000 0.00001 -0.00001 0.00001 1.10448 D38 -3.12961 0.00000 0.00001 0.00001 0.00002 -3.12959 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010069 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-7.017937D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.705315 -0.939488 2.989896 2 6 0 -0.026925 -0.616553 2.048559 3 8 0 1.308836 -0.936944 2.010012 4 6 0 2.265944 0.135039 1.952383 5 6 0 6.164266 -0.022528 2.215545 6 6 0 4.766053 0.585034 2.062678 7 6 0 3.653790 -0.470968 2.103459 8 6 0 -0.553304 0.122037 0.834426 9 1 0 -1.642802 0.155867 0.875365 10 1 0 -0.171333 1.149530 0.812628 11 1 0 -0.223667 -0.370122 -0.086368 12 1 0 2.062391 0.845523 2.765341 13 1 0 2.184489 0.674571 0.997335 14 1 0 3.802838 -1.206879 1.302507 15 1 0 3.690720 -1.024269 3.050113 16 1 0 4.599850 1.322952 2.860160 17 1 0 4.710929 1.140385 1.115570 18 1 0 6.939265 0.751237 2.183937 19 1 0 6.261948 -0.555042 3.169103 20 1 0 6.374410 -0.739382 1.412684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204415 0.000000 3 O 2.239862 1.374188 0.000000 4 C 3.325570 2.414826 1.438237 0.000000 5 C 6.973634 6.221864 4.945059 3.910371 0.000000 6 C 5.754978 4.941321 3.777770 2.542678 1.532154 7 C 4.472927 3.684002 2.392630 1.521902 2.552675 8 C 2.407487 1.515490 2.443565 3.032846 6.859602 9 H 2.559282 2.141045 3.345717 4.054465 7.923270 10 H 3.064250 2.160423 2.824535 2.875508 6.594066 11 H 3.165369 2.158089 2.657943 3.257277 6.798920 12 H 3.301043 2.648902 2.077392 1.098690 4.228613 13 H 3.863477 2.768108 2.095057 1.099930 4.220024 14 H 4.821019 3.946158 2.606430 2.141291 2.795115 15 H 4.397264 3.871721 2.600540 2.139858 2.796144 16 H 5.768903 5.082069 4.081747 2.771699 2.161768 17 H 6.097103 5.138536 4.085286 2.772892 2.162059 18 H 7.870688 7.100492 5.880642 4.719455 1.095598 19 H 6.980162 6.388217 5.101241 4.233754 1.096534 20 H 7.256042 6.434012 5.104496 4.235019 1.096644 6 7 8 9 10 6 C 0.000000 7 C 1.534253 0.000000 8 C 5.478917 4.434156 0.000000 9 H 6.532023 5.473117 1.090791 0.000000 10 H 5.124360 4.350152 1.096412 1.776660 0.000000 11 H 5.516161 4.454232 1.094871 1.793192 1.766430 12 H 2.805598 2.168822 3.330724 4.216169 2.982453 13 H 2.794181 2.166705 2.797739 3.864206 2.410311 14 H 2.171773 1.097863 4.578328 5.629788 4.646147 15 H 2.172838 1.097114 4.922908 5.879515 4.964593 16 H 1.099147 2.164665 5.665756 6.653736 5.194868 17 H 1.099304 2.165623 5.369192 6.434039 4.891660 18 H 2.182929 3.506367 7.639088 8.701649 7.252567 19 H 2.182120 2.818715 7.235801 8.261458 7.060145 20 H 2.182517 2.819750 7.004973 8.084916 6.839211 11 12 13 14 15 11 H 0.000000 12 H 3.851765 0.000000 13 H 2.839896 1.780443 0.000000 14 H 4.340724 3.062906 2.500407 0.000000 15 H 5.058443 2.495731 3.060830 1.760693 0.000000 16 H 5.900411 2.583724 3.118411 3.075964 2.524291 17 H 5.298728 3.134237 2.571742 2.523732 3.077175 18 H 7.597324 4.912314 4.901204 3.801094 3.802069 19 H 7.259166 4.445322 4.780606 3.155359 2.616400 20 H 6.776292 4.789062 4.441533 2.616042 3.156664 16 17 18 19 20 16 H 0.000000 17 H 1.757630 0.000000 18 H 2.501400 2.501665 0.000000 19 H 2.526832 3.081742 1.770784 0.000000 20 H 3.081797 2.527642 1.770830 1.769643 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4133636 0.7041128 0.6656306 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5798168924 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000171 0.000811 -0.000163 Rot= 1.000000 -0.000242 -0.000003 -0.000074 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315259833 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000967489 -0.003777222 -0.001993957 2 6 0.001345858 0.005414200 0.001103864 3 8 -0.000253151 -0.001566268 0.004482505 4 6 -0.000125230 -0.000074698 -0.003598790 5 6 0.000002514 -0.000001033 0.000000067 6 6 -0.000002803 -0.000000039 0.000000190 7 6 0.000000767 0.000001893 0.000001766 8 6 0.000002381 0.000013537 0.000007797 9 1 -0.000001456 -0.000003079 -0.000003954 10 1 0.000000945 -0.000004628 0.000000002 11 1 -0.000001405 -0.000003401 -0.000002517 12 1 -0.000002177 0.000001496 0.000002839 13 1 0.000002031 -0.000001174 0.000002095 14 1 -0.000001030 -0.000000509 -0.000000175 15 1 0.000000414 0.000000307 -0.000000436 16 1 0.000000125 0.000000458 -0.000000670 17 1 -0.000000157 -0.000000079 -0.000000203 18 1 0.000000154 -0.000000234 -0.000000226 19 1 0.000000145 0.000000295 -0.000000289 20 1 -0.000000435 0.000000176 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414200 RMS 0.001204891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005309372 RMS 0.000708235 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.70D-08 DEPred=-7.02D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.38D-02 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00052 0.00228 0.00244 0.00269 0.00359 Eigenvalues --- 0.03553 0.03670 0.04018 0.04159 0.04622 Eigenvalues --- 0.05207 0.05420 0.05471 0.05784 0.06088 Eigenvalues --- 0.06599 0.07963 0.08292 0.10751 0.11179 Eigenvalues --- 0.12831 0.13850 0.14419 0.14538 0.15009 Eigenvalues --- 0.15411 0.16025 0.16595 0.17751 0.19087 Eigenvalues --- 0.20969 0.24063 0.24359 0.27109 0.29102 Eigenvalues --- 0.29483 0.31484 0.33128 0.33970 0.34251 Eigenvalues --- 0.34524 0.34596 0.34740 0.34796 0.34836 Eigenvalues --- 0.34867 0.35014 0.35052 0.35560 0.35811 Eigenvalues --- 0.37048 0.45384 0.900401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.89198032D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.09283 -0.09283 0.00000 Iteration 1 RMS(Cart)= 0.00040741 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27601 -0.00000 -0.00000 -0.00000 -0.00000 2.27601 R2 2.59684 -0.00001 0.00000 -0.00001 -0.00001 2.59683 R3 2.86386 0.00000 -0.00000 0.00001 0.00000 2.86386 R4 2.71787 0.00001 0.00001 0.00003 0.00003 2.71790 R5 2.87598 -0.00000 0.00000 -0.00000 -0.00000 2.87598 R6 2.07622 0.00000 0.00000 0.00000 0.00000 2.07623 R7 2.07857 -0.00000 -0.00000 -0.00000 -0.00001 2.07856 R8 2.89535 0.00000 0.00000 0.00001 0.00001 2.89536 R9 2.07038 -0.00000 0.00000 -0.00000 -0.00000 2.07038 R10 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 R11 2.07236 -0.00000 -0.00000 -0.00000 -0.00000 2.07236 R12 2.89932 -0.00000 -0.00000 -0.00000 -0.00000 2.89931 R13 2.07709 -0.00000 -0.00000 -0.00000 -0.00000 2.07709 R14 2.07738 -0.00000 -0.00000 -0.00000 -0.00000 2.07738 R15 2.07466 0.00000 -0.00000 0.00000 0.00000 2.07466 R16 2.07325 -0.00000 -0.00000 -0.00000 -0.00000 2.07324 R17 2.06130 0.00000 -0.00000 0.00000 0.00000 2.06130 R18 2.07192 -0.00000 -0.00001 -0.00001 -0.00001 2.07190 R19 2.06901 0.00000 0.00001 0.00001 0.00001 2.06902 A1 2.10240 0.00004 -0.00001 0.00002 0.00002 2.10241 A2 2.16662 -0.00006 0.00002 -0.00001 0.00001 2.16663 A3 2.01393 -0.00002 -0.00001 -0.00001 -0.00003 2.01391 A4 2.06486 -0.00002 -0.00000 -0.00008 -0.00008 2.06478 A5 1.88188 -0.00000 -0.00000 -0.00001 -0.00001 1.88187 A6 1.90609 -0.00000 0.00001 -0.00000 0.00001 1.90610 A7 1.92956 0.00000 0.00000 -0.00000 -0.00000 1.92955 A8 1.93156 0.00000 -0.00000 -0.00000 -0.00000 1.93156 A9 1.92734 -0.00000 -0.00000 0.00000 0.00000 1.92735 A10 1.88762 0.00000 -0.00000 0.00001 0.00001 1.88763 A11 1.94185 0.00000 0.00000 0.00000 0.00000 1.94186 A12 1.93974 0.00000 0.00000 -0.00000 -0.00000 1.93974 A13 1.94018 -0.00000 -0.00000 -0.00000 -0.00000 1.94017 A14 1.88079 -0.00000 -0.00000 -0.00000 -0.00000 1.88079 A15 1.88072 0.00000 0.00000 0.00000 0.00000 1.88072 A16 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A17 1.96708 -0.00000 -0.00000 -0.00000 -0.00000 1.96708 A18 1.90903 0.00000 0.00000 0.00000 0.00000 1.90903 A19 1.90927 0.00000 0.00000 -0.00000 -0.00000 1.90927 A20 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A21 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91161 A22 1.85288 -0.00000 0.00000 -0.00000 -0.00000 1.85288 A23 1.96534 0.00000 0.00000 0.00000 0.00000 1.96535 A24 1.89473 -0.00000 -0.00000 -0.00001 -0.00001 1.89471 A25 1.89354 0.00000 -0.00000 0.00000 0.00000 1.89354 A26 1.92149 0.00000 0.00000 0.00000 0.00000 1.92150 A27 1.92373 -0.00000 0.00000 0.00000 0.00000 1.92373 A28 1.86176 0.00000 0.00000 -0.00000 -0.00000 1.86176 A29 1.90918 0.00000 0.00001 0.00002 0.00003 1.90922 A30 1.93013 -0.00000 0.00004 -0.00001 0.00003 1.93016 A31 1.92850 -0.00000 -0.00004 -0.00001 -0.00005 1.92845 A32 1.89616 0.00000 0.00003 0.00002 0.00005 1.89621 A33 1.92434 -0.00000 -0.00002 -0.00003 -0.00005 1.92429 A34 1.87512 0.00000 -0.00002 0.00000 -0.00002 1.87511 D1 -2.07345 -0.00531 -0.00000 0.00000 -0.00000 -2.07345 D2 1.09043 -0.00329 0.00004 -0.00006 -0.00002 1.09042 D3 -0.16688 0.00105 0.00049 -0.00012 0.00037 -0.16651 D4 1.92081 0.00105 0.00057 -0.00009 0.00048 1.92129 D5 -2.28849 0.00105 0.00054 -0.00009 0.00045 -2.28805 D6 2.95149 -0.00105 0.00045 -0.00006 0.00039 2.95188 D7 -1.24400 -0.00105 0.00052 -0.00003 0.00050 -1.24350 D8 0.82988 -0.00105 0.00049 -0.00003 0.00046 0.83034 D9 3.01379 -0.00000 -0.00014 -0.00047 -0.00062 3.01317 D10 0.91397 -0.00000 -0.00014 -0.00047 -0.00061 0.91335 D11 -1.16094 -0.00000 -0.00015 -0.00048 -0.00062 -1.16156 D12 -3.13768 0.00000 -0.00001 -0.00004 -0.00005 -3.13774 D13 1.01332 0.00000 -0.00001 -0.00004 -0.00005 1.01326 D14 -1.00350 0.00000 -0.00001 -0.00003 -0.00005 -1.00355 D15 -1.05397 -0.00000 -0.00001 -0.00004 -0.00005 -1.05402 D16 3.09703 -0.00000 -0.00001 -0.00004 -0.00005 3.09698 D17 1.08021 -0.00000 -0.00001 -0.00004 -0.00005 1.08017 D18 1.03565 -0.00000 -0.00001 -0.00003 -0.00005 1.03561 D19 -1.09653 -0.00000 -0.00001 -0.00003 -0.00005 -1.09658 D20 -3.11335 -0.00000 -0.00001 -0.00003 -0.00004 -3.11339 D21 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D22 -1.01136 0.00000 0.00000 0.00000 0.00001 -1.01136 D23 1.01130 0.00000 0.00000 0.00000 0.00000 1.01131 D24 -1.04481 -0.00000 0.00000 0.00000 0.00000 -1.04481 D25 1.08463 0.00000 0.00000 0.00001 0.00001 1.08464 D26 3.10730 0.00000 0.00000 0.00000 0.00001 3.10730 D27 1.04618 -0.00000 0.00000 0.00000 0.00000 1.04618 D28 -3.10756 0.00000 0.00000 0.00000 0.00000 -3.10756 D29 -1.08490 -0.00000 0.00000 0.00000 0.00000 -1.08490 D30 3.14091 0.00000 0.00000 0.00000 0.00001 3.14091 D31 -1.02527 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D32 1.02384 -0.00000 0.00000 -0.00000 -0.00000 1.02384 D33 1.01228 0.00000 0.00000 0.00000 0.00001 1.01228 D34 3.12928 -0.00000 0.00000 -0.00001 -0.00000 3.12927 D35 -1.10479 -0.00000 0.00000 -0.00000 -0.00000 -1.10480 D36 -1.01252 0.00000 0.00000 0.00000 0.00000 -1.01252 D37 1.10448 -0.00000 0.00000 -0.00001 -0.00001 1.10448 D38 -3.12959 -0.00000 0.00000 -0.00001 -0.00000 -3.12959 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-6.783090D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2044 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3742 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5155 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4382 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0987 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0999 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0966 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0949 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4584 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.1384 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 115.3898 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.308 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.8236 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2111 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5554 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6705 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4287 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1528 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2601 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.139 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1641 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7613 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7575 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5855 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7055 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3794 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3931 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4617 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5274 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1621 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6059 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5598 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4917 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0935 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.2215 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6711 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.3882 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.5882 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.4949 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.6419 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2564 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.4365 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -118.8 -DE/DX = -0.0053 ! ! D2 D(8,2,3,4) 62.4773 -DE/DX = -0.0033 ! ! D3 D(1,2,8,9) -9.5617 -DE/DX = 0.001 ! ! D4 D(1,2,8,10) 110.0543 -DE/DX = 0.0011 ! ! D5 D(1,2,8,11) -131.1211 -DE/DX = 0.0011 ! ! D6 D(3,2,8,9) 169.108 -DE/DX = -0.0011 ! ! D7 D(3,2,8,10) -71.276 -DE/DX = -0.001 ! ! D8 D(3,2,8,11) 47.5487 -DE/DX = -0.001 ! ! D9 D(2,3,4,7) 172.6772 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 52.3663 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -66.5167 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.776 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0588 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.4964 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.3879 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4469 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.8918 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.3386 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.8267 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.3818 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9548 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9467 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9434 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8632 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1449 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0349 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9416 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0502 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1602 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9608 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7439 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6617 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9991 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2945 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0132 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2822 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01469683 RMS(Int)= 0.00407531 Iteration 2 RMS(Cart)= 0.00015235 RMS(Int)= 0.00407339 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00407339 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407339 Iteration 1 RMS(Cart)= 0.00561969 RMS(Int)= 0.00155814 Iteration 2 RMS(Cart)= 0.00214940 RMS(Int)= 0.00173238 Iteration 3 RMS(Cart)= 0.00082210 RMS(Int)= 0.00187715 Iteration 4 RMS(Cart)= 0.00031444 RMS(Int)= 0.00194112 Iteration 5 RMS(Cart)= 0.00012027 RMS(Int)= 0.00196669 Iteration 6 RMS(Cart)= 0.00004601 RMS(Int)= 0.00197662 Iteration 7 RMS(Cart)= 0.00001760 RMS(Int)= 0.00198044 Iteration 8 RMS(Cart)= 0.00000673 RMS(Int)= 0.00198191 Iteration 9 RMS(Cart)= 0.00000257 RMS(Int)= 0.00198247 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.688102 -0.888672 3.011785 2 6 0 -0.025350 -0.607727 2.046065 3 8 0 1.309837 -0.929502 2.000067 4 6 0 2.268463 0.141912 1.958859 5 6 0 6.166841 -0.025643 2.215001 6 6 0 4.769362 0.586389 2.073623 7 6 0 3.655577 -0.468509 2.098491 8 6 0 -0.564504 0.105362 0.822305 9 1 0 -1.652750 0.152095 0.880544 10 1 0 -0.172144 1.127736 0.767667 11 1 0 -0.255751 -0.413774 -0.090935 12 1 0 2.066847 0.839347 2.783529 13 1 0 2.186761 0.697060 1.012818 14 1 0 3.802634 -1.191522 1.285501 15 1 0 3.692739 -1.037192 3.035986 16 1 0 4.605147 1.311493 2.883192 17 1 0 4.714008 1.157154 1.135724 18 1 0 6.942958 0.747396 2.195101 19 1 0 6.264791 -0.573746 3.159668 20 1 0 6.375019 -0.729658 1.400341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204485 0.000000 3 O 2.239865 1.374183 0.000000 4 C 3.303337 2.414776 1.438259 0.000000 5 C 6.954849 6.221783 4.945063 3.910375 0.000000 6 C 5.730608 4.941248 3.777784 2.542681 1.532161 7 C 4.458496 3.683932 2.392635 1.521905 2.552675 8 C 2.407739 1.515511 2.443608 3.052670 6.875156 9 H 2.560456 2.141075 3.346656 4.066790 7.934631 10 H 3.060748 2.160482 2.819096 2.889178 6.603619 11 H 3.168490 2.158118 2.662580 3.298803 6.835033 12 H 3.260045 2.648616 2.077427 1.098702 4.228638 13 H 3.843859 2.768304 2.095081 1.099936 4.220021 14 H 4.820630 3.946231 2.606395 2.141293 2.795124 15 H 4.383425 3.871508 2.600567 2.139871 2.796145 16 H 5.733738 5.081898 4.081794 2.771715 2.161782 17 H 6.073533 5.138584 4.085291 2.772897 2.162075 18 H 7.847086 7.100415 5.880653 4.719462 1.095602 19 H 6.961592 6.388047 5.101256 4.233762 1.096543 20 H 7.246358 6.434015 5.104477 4.235018 1.096653 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.499756 4.446017 0.000000 9 H 6.546417 5.481504 1.090805 0.000000 10 H 5.139753 4.355518 1.096439 1.776742 0.000000 11 H 5.562140 4.482753 1.094914 1.793205 1.766476 12 H 2.805627 2.168831 3.362907 4.234274 3.026541 13 H 2.794169 2.166716 2.820614 3.880249 2.410397 14 H 2.171789 1.097874 4.579122 5.632985 4.630979 15 H 2.172849 1.097123 4.932539 5.885116 4.976897 16 H 1.099157 2.164681 5.694498 6.672038 5.227975 17 H 1.099313 2.165635 5.391400 6.450649 4.900083 18 H 2.182934 3.506370 7.658901 8.716000 7.266836 19 H 2.182136 2.818717 7.250085 8.270956 7.074662 20 H 2.182527 2.819747 7.013442 8.092760 6.834876 11 12 13 14 15 11 H 0.000000 12 H 3.902220 0.000000 13 H 2.901394 1.780462 0.000000 14 H 4.355452 3.062919 2.500429 0.000000 15 H 5.075122 2.495728 3.060851 1.760707 0.000000 16 H 5.954016 2.583761 3.118400 3.075992 2.524313 17 H 5.354532 3.134282 2.571725 2.523750 3.077196 18 H 7.641707 4.912348 4.901197 3.801106 3.802073 19 H 7.287625 4.445340 4.780611 3.155371 2.616396 20 H 6.803734 4.789085 4.441532 2.616041 3.156665 16 17 18 19 20 16 H 0.000000 17 H 1.757645 0.000000 18 H 2.501407 2.501679 0.000000 19 H 2.526853 3.081767 1.770796 0.000000 20 H 3.081817 2.527655 1.770844 1.769659 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3991697 0.7038047 0.6666156 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5585459385 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.005157 -0.012158 -0.002033 Rot= 0.999989 0.004569 0.000037 0.001241 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314711897 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001573233 -0.004589856 -0.002353122 2 6 0.001898564 0.008591532 0.002822438 3 8 0.000210007 -0.002557653 0.003134622 4 6 -0.000257929 -0.000101933 -0.003182995 5 6 0.000000699 -0.000003500 -0.000002242 6 6 -0.000009660 0.000017531 0.000008941 7 6 0.000012361 -0.000010444 -0.000032072 8 6 -0.000255165 -0.001351564 -0.000431013 9 1 -0.000042847 0.000030672 -0.000093409 10 1 0.000209561 -0.000137300 0.000228765 11 1 -0.000030661 0.000111580 -0.000066914 12 1 -0.000086011 -0.000024456 0.000035141 13 1 -0.000068033 0.000009940 -0.000063670 14 1 0.000006575 0.000005404 0.000002666 15 1 -0.000017765 0.000021044 0.000001328 16 1 -0.000001090 -0.000011166 -0.000010395 17 1 0.000004150 -0.000003117 0.000003993 18 1 0.000000416 -0.000001707 -0.000000197 19 1 -0.000000817 0.000003464 -0.000004277 20 1 0.000000878 0.000001529 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.008591532 RMS 0.001545569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005443427 RMS 0.000766406 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00052 0.00228 0.00244 0.00269 0.00359 Eigenvalues --- 0.03553 0.03671 0.04018 0.04159 0.04622 Eigenvalues --- 0.05207 0.05420 0.05471 0.05784 0.06088 Eigenvalues --- 0.06599 0.07963 0.08292 0.10751 0.11179 Eigenvalues --- 0.12831 0.13850 0.14417 0.14537 0.15009 Eigenvalues --- 0.15411 0.16025 0.16595 0.17751 0.19086 Eigenvalues --- 0.20969 0.24052 0.24356 0.27114 0.29104 Eigenvalues --- 0.29482 0.31485 0.33126 0.33973 0.34250 Eigenvalues --- 0.34524 0.34596 0.34740 0.34796 0.34836 Eigenvalues --- 0.34867 0.35013 0.35052 0.35560 0.35812 Eigenvalues --- 0.37045 0.45384 0.900401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05444763D-04 EMin= 5.24847355D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380057 RMS(Int)= 0.00063436 Iteration 2 RMS(Cart)= 0.00067014 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003377 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27615 0.00005 0.00000 -0.00057 -0.00057 2.27557 R2 2.59683 0.00042 0.00000 0.00273 0.00273 2.59956 R3 2.86390 -0.00030 0.00000 -0.00123 -0.00123 2.86267 R4 2.71792 -0.00026 0.00000 0.00007 0.00007 2.71798 R5 2.87598 -0.00001 0.00000 -0.00005 -0.00005 2.87594 R6 2.07625 0.00003 0.00000 0.00010 0.00010 2.07634 R7 2.07858 0.00006 0.00000 0.00016 0.00016 2.07874 R8 2.89537 0.00000 0.00000 0.00005 0.00005 2.89542 R9 2.07039 -0.00000 0.00000 -0.00000 -0.00000 2.07039 R10 2.07217 -0.00001 0.00000 -0.00002 -0.00002 2.07215 R11 2.07237 -0.00000 0.00000 -0.00001 -0.00001 2.07236 R12 2.89933 -0.00000 0.00000 -0.00004 -0.00004 2.89929 R13 2.07711 -0.00001 0.00000 -0.00005 -0.00005 2.07705 R14 2.07740 -0.00001 0.00000 -0.00002 -0.00002 2.07738 R15 2.07468 -0.00000 0.00000 0.00001 0.00001 2.07469 R16 2.07326 -0.00001 0.00000 -0.00003 -0.00003 2.07323 R17 2.06132 0.00004 0.00000 -0.00013 -0.00013 2.06120 R18 2.07197 -0.00006 0.00000 -0.00048 -0.00048 2.07149 R19 2.06909 -0.00001 0.00000 0.00044 0.00044 2.06953 A1 2.10231 0.00081 0.00000 0.00283 0.00265 2.10496 A2 2.16690 -0.00010 0.00000 0.00209 0.00191 2.16881 A3 2.01397 -0.00070 0.00000 -0.00487 -0.00506 2.00891 A4 2.06477 -0.00071 0.00000 -0.00347 -0.00347 2.06130 A5 1.88186 0.00012 0.00000 0.00058 0.00058 1.88244 A6 1.90610 -0.00010 0.00000 -0.00006 -0.00006 1.90604 A7 1.92955 -0.00008 0.00000 -0.00043 -0.00043 1.92913 A8 1.93156 0.00004 0.00000 -0.00007 -0.00007 1.93149 A9 1.92735 0.00002 0.00000 -0.00014 -0.00014 1.92721 A10 1.88763 0.00000 0.00000 0.00011 0.00011 1.88774 A11 1.94185 0.00000 0.00000 0.00005 0.00005 1.94190 A12 1.93974 -0.00000 0.00000 -0.00000 -0.00000 1.93974 A13 1.94017 0.00000 0.00000 -0.00002 -0.00002 1.94015 A14 1.88079 -0.00000 0.00000 -0.00002 -0.00002 1.88077 A15 1.88073 -0.00000 0.00000 -0.00001 -0.00001 1.88072 A16 1.87772 -0.00000 0.00000 -0.00001 -0.00001 1.87772 A17 1.96707 -0.00000 0.00000 0.00001 0.00001 1.96708 A18 1.90903 0.00000 0.00000 0.00005 0.00005 1.90908 A19 1.90927 -0.00000 0.00000 -0.00004 -0.00004 1.90923 A20 1.91047 -0.00000 0.00000 -0.00003 -0.00003 1.91044 A21 1.91161 0.00000 0.00000 0.00001 0.00001 1.91162 A22 1.85288 0.00000 0.00000 0.00001 0.00001 1.85288 A23 1.96534 -0.00001 0.00000 0.00007 0.00007 1.96541 A24 1.89471 0.00001 0.00000 -0.00001 -0.00001 1.89470 A25 1.89354 -0.00002 0.00000 -0.00017 -0.00017 1.89337 A26 1.92150 -0.00000 0.00000 0.00001 0.00001 1.92151 A27 1.92373 0.00001 0.00000 -0.00001 -0.00001 1.92372 A28 1.86176 0.00001 0.00000 0.00011 0.00011 1.86187 A29 1.90919 0.00022 0.00000 0.00337 0.00336 1.91254 A30 1.93015 -0.00057 0.00000 0.00255 0.00254 1.93269 A31 1.92847 0.00024 0.00000 -0.00628 -0.00628 1.92219 A32 1.89623 0.00014 0.00000 0.00392 0.00390 1.90014 A33 1.92428 -0.00010 0.00000 -0.00092 -0.00092 1.92337 A34 1.87510 0.00005 0.00000 -0.00257 -0.00258 1.87253 D1 -2.01062 -0.00544 0.00000 0.00000 0.00000 -2.01062 D2 1.12934 -0.00232 0.00000 0.03433 0.03434 1.16367 D3 -0.17896 0.00170 0.00000 0.07496 0.07495 -0.10402 D4 1.90884 0.00167 0.00000 0.08350 0.08351 1.99234 D5 -2.30049 0.00153 0.00000 0.07793 0.07793 -2.22256 D6 2.96433 -0.00155 0.00000 0.03919 0.03919 3.00352 D7 -1.23105 -0.00158 0.00000 0.04774 0.04775 -1.18330 D8 0.84281 -0.00173 0.00000 0.04217 0.04217 0.88498 D9 3.01317 0.00001 0.00000 -0.00768 -0.00768 3.00548 D10 0.91336 -0.00004 0.00000 -0.00790 -0.00790 0.90545 D11 -1.16156 0.00006 0.00000 -0.00774 -0.00774 -1.16930 D12 -3.13774 0.00001 0.00000 -0.00152 -0.00152 -3.13926 D13 1.01326 0.00001 0.00000 -0.00158 -0.00158 1.01168 D14 -1.00355 0.00000 0.00000 -0.00161 -0.00161 -1.00516 D15 -1.05402 -0.00002 0.00000 -0.00128 -0.00128 -1.05531 D16 3.09698 -0.00002 0.00000 -0.00134 -0.00134 3.09564 D17 1.08017 -0.00003 0.00000 -0.00137 -0.00137 1.07879 D18 1.03561 0.00002 0.00000 -0.00128 -0.00128 1.03433 D19 -1.09658 0.00002 0.00000 -0.00134 -0.00134 -1.09792 D20 -3.11339 0.00001 0.00000 -0.00137 -0.00137 -3.11476 D21 -3.14080 0.00000 0.00000 -0.00003 -0.00003 -3.14083 D22 -1.01135 -0.00000 0.00000 -0.00003 -0.00003 -1.01139 D23 1.01131 -0.00000 0.00000 -0.00002 -0.00002 1.01129 D24 -1.04481 0.00000 0.00000 -0.00002 -0.00002 -1.04483 D25 1.08464 -0.00000 0.00000 -0.00002 -0.00002 1.08462 D26 3.10730 -0.00000 0.00000 -0.00001 -0.00001 3.10730 D27 1.04618 0.00000 0.00000 -0.00004 -0.00004 1.04614 D28 -3.10756 -0.00000 0.00000 -0.00004 -0.00004 -3.10760 D29 -1.08489 -0.00000 0.00000 -0.00003 -0.00003 -1.08492 D30 3.14091 -0.00001 0.00000 -0.00005 -0.00005 3.14087 D31 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D32 1.02384 0.00001 0.00000 0.00013 0.00013 1.02397 D33 1.01228 -0.00001 0.00000 -0.00009 -0.00009 1.01219 D34 3.12927 -0.00000 0.00000 -0.00004 -0.00004 3.12923 D35 -1.10479 0.00001 0.00000 0.00009 0.00009 -1.10470 D36 -1.01252 -0.00001 0.00000 -0.00008 -0.00008 -1.01260 D37 1.10447 -0.00000 0.00000 -0.00004 -0.00004 1.10444 D38 -3.12959 0.00001 0.00000 0.00009 0.00009 -3.12950 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.101595 0.001800 NO RMS Displacement 0.023831 0.001200 NO Predicted change in Energy=-5.406614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.685865 -0.888847 3.011989 2 6 0 -0.024586 -0.595926 2.049201 3 8 0 1.310174 -0.923491 1.990347 4 6 0 2.270017 0.147310 1.962434 5 6 0 6.168393 -0.025737 2.215454 6 6 0 4.771290 0.588793 2.081069 7 6 0 3.656750 -0.465481 2.095021 8 6 0 -0.570755 0.098516 0.818650 9 1 0 -1.654550 0.189628 0.901102 10 1 0 -0.137727 1.100083 0.713905 11 1 0 -0.306127 -0.466234 -0.081560 12 1 0 2.068712 0.835022 2.795374 13 1 0 2.188913 0.713714 1.022938 14 1 0 3.803008 -1.179886 1.274304 15 1 0 3.693709 -1.044072 3.026424 16 1 0 4.607811 1.305314 2.898354 17 1 0 4.716095 1.169559 1.149334 18 1 0 6.945107 0.746867 2.203541 19 1 0 6.266244 -0.583952 3.154181 20 1 0 6.375768 -0.721182 1.393271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204181 0.000000 3 O 2.242571 1.375626 0.000000 4 C 3.303396 2.413531 1.438296 0.000000 5 C 6.954156 6.221394 4.945597 3.910409 0.000000 6 C 5.729796 4.940141 3.778168 2.542705 1.532189 7 C 4.458517 3.683931 2.393146 1.521881 2.552691 8 C 2.408085 1.514862 2.440342 3.062778 6.883503 9 H 2.560723 2.142898 3.348892 4.065765 7.935511 10 H 3.088282 2.161542 2.796529 2.874688 6.579458 11 H 3.145290 2.153191 2.667267 3.345276 6.884019 12 H 3.256738 2.643158 2.077455 1.098754 4.229019 13 H 3.845630 2.769106 2.094875 1.100020 4.219614 14 H 4.822264 3.948664 2.606277 2.141269 2.795151 15 H 4.382348 3.870597 2.601776 2.139712 2.796201 16 H 5.731514 5.078865 4.082457 2.771678 2.161821 17 H 6.073523 5.138166 4.085151 2.772980 2.162062 18 H 7.846074 7.099544 5.881157 4.719540 1.095602 19 H 6.960244 6.387148 5.102198 4.233773 1.096534 20 H 7.246724 6.435096 5.104671 4.235022 1.096646 6 7 8 9 10 6 C 0.000000 7 C 1.534238 0.000000 8 C 5.511036 4.451855 0.000000 9 H 6.545462 5.483112 1.090738 0.000000 10 H 5.121426 4.330880 1.096185 1.778967 0.000000 11 H 5.618737 4.521272 1.095149 1.792770 1.764787 12 H 2.806205 2.168794 3.378855 4.226994 3.044854 13 H 2.793549 2.166658 2.834779 3.880943 2.378662 14 H 2.171788 1.097881 4.579491 5.639130 4.587123 15 H 2.172815 1.097108 4.936135 5.885821 4.962363 16 H 1.099128 2.164619 5.709560 6.667153 5.228198 17 H 1.099303 2.165615 5.404375 6.450348 4.873808 18 H 2.182994 3.506402 7.669841 8.715558 7.246399 19 H 2.182151 2.818743 7.257067 8.271261 7.057036 20 H 2.182533 2.819733 7.018281 8.096777 6.797364 11 12 13 14 15 11 H 0.000000 12 H 3.950934 0.000000 13 H 2.972780 1.780644 0.000000 14 H 4.385506 3.062889 2.500842 0.000000 15 H 5.098250 2.494995 3.060749 1.760771 0.000000 16 H 6.013739 2.584338 3.117409 3.075949 2.524203 17 H 5.423433 3.135282 2.571073 2.523734 3.077158 18 H 7.698941 4.912969 4.900643 3.801137 3.802129 19 H 7.326659 4.445392 4.780247 3.155409 2.616480 20 H 6.847469 4.789404 4.441376 2.616037 3.156721 16 17 18 19 20 16 H 0.000000 17 H 1.757619 0.000000 18 H 2.501516 2.501702 0.000000 19 H 2.526890 3.081748 1.770777 0.000000 20 H 3.081824 2.527632 1.770834 1.769642 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4049725 0.7029750 0.6662024 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4836516099 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001343 0.005278 -0.001446 Rot= 1.000000 -0.000240 0.000094 -0.000007 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314767487 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000824247 -0.003237764 -0.001527337 2 6 0.001090765 0.004697083 0.000684872 3 8 -0.000140621 -0.001403249 0.003793192 4 6 -0.000127714 -0.000030408 -0.002895264 5 6 -0.000011640 0.000004647 -0.000000675 6 6 0.000014011 -0.000000783 -0.000003432 7 6 -0.000004827 -0.000009813 -0.000018632 8 6 0.000038506 -0.000054688 -0.000016601 9 1 -0.000008756 0.000007737 -0.000001546 10 1 0.000020438 0.000017942 0.000000377 11 1 -0.000040144 -0.000003728 0.000016748 12 1 0.000024034 -0.000006674 -0.000024633 13 1 -0.000038480 0.000020559 -0.000013357 14 1 0.000011122 0.000000109 0.000002622 15 1 -0.000001941 0.000000090 0.000004070 16 1 -0.000000598 -0.000001378 0.000001712 17 1 0.000000649 0.000000605 -0.000001128 18 1 -0.000001813 0.000001712 -0.000001200 19 1 -0.000000436 -0.000000555 0.000001700 20 1 0.000001692 -0.000001446 -0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697083 RMS 0.001016575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004393851 RMS 0.000586343 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-05 DEPred=-5.41D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.1852D+00 4.8164D-01 Trust test= 1.03D+00 RLast= 1.61D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00228 0.00243 0.00269 0.00351 Eigenvalues --- 0.03554 0.03723 0.04018 0.04159 0.04622 Eigenvalues --- 0.05209 0.05420 0.05470 0.05780 0.06108 Eigenvalues --- 0.06600 0.07964 0.08292 0.10753 0.11181 Eigenvalues --- 0.12831 0.13854 0.14402 0.14532 0.15001 Eigenvalues --- 0.15413 0.16009 0.16595 0.17750 0.19143 Eigenvalues --- 0.20970 0.24069 0.24361 0.27180 0.29104 Eigenvalues --- 0.29481 0.31483 0.33130 0.33970 0.34248 Eigenvalues --- 0.34520 0.34607 0.34740 0.34796 0.34836 Eigenvalues --- 0.34867 0.35015 0.35052 0.35560 0.35831 Eigenvalues --- 0.37030 0.45407 0.900351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.62894557D-06 EMin= 5.08786399D-04 Quartic linear search produced a step of 0.06604. Iteration 1 RMS(Cart)= 0.00906929 RMS(Int)= 0.00009458 Iteration 2 RMS(Cart)= 0.00009709 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27557 0.00002 -0.00004 0.00002 -0.00001 2.27556 R2 2.59956 0.00004 0.00018 0.00004 0.00022 2.59977 R3 2.86267 -0.00002 -0.00008 -0.00018 -0.00026 2.86242 R4 2.71798 -0.00005 0.00000 -0.00016 -0.00015 2.71783 R5 2.87594 0.00001 -0.00000 0.00001 0.00001 2.87595 R6 2.07634 -0.00003 0.00001 -0.00002 -0.00001 2.07633 R7 2.07874 0.00002 0.00001 -0.00003 -0.00002 2.07872 R8 2.89542 -0.00001 0.00000 -0.00001 -0.00000 2.89541 R9 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 R10 2.07215 0.00000 -0.00000 0.00000 0.00000 2.07215 R11 2.07236 0.00000 -0.00000 0.00000 0.00000 2.07236 R12 2.89929 0.00000 -0.00000 0.00000 -0.00000 2.89929 R13 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 R14 2.07738 0.00000 -0.00000 0.00001 0.00001 2.07739 R15 2.07469 -0.00000 0.00000 0.00000 0.00001 2.07470 R16 2.07323 0.00000 -0.00000 0.00001 0.00001 2.07324 R17 2.06120 0.00001 -0.00001 -0.00002 -0.00003 2.06117 R18 2.07149 0.00002 -0.00003 -0.00017 -0.00020 2.07129 R19 2.06953 -0.00002 0.00003 0.00020 0.00023 2.06976 A1 2.10496 -0.00003 0.00017 -0.00035 -0.00019 2.10477 A2 2.16881 -0.00003 0.00013 0.00024 0.00035 2.16916 A3 2.00891 0.00001 -0.00033 0.00007 -0.00028 2.00864 A4 2.06130 0.00006 -0.00023 0.00104 0.00081 2.06212 A5 1.88244 0.00001 0.00004 0.00001 0.00005 1.88249 A6 1.90604 0.00001 -0.00000 -0.00001 -0.00001 1.90603 A7 1.92913 -0.00003 -0.00003 0.00015 0.00012 1.92925 A8 1.93149 -0.00001 -0.00000 -0.00005 -0.00005 1.93144 A9 1.92721 0.00002 -0.00001 -0.00003 -0.00003 1.92718 A10 1.88774 -0.00001 0.00001 -0.00008 -0.00007 1.88767 A11 1.94190 -0.00000 0.00000 -0.00002 -0.00001 1.94189 A12 1.93974 -0.00000 -0.00000 0.00000 0.00000 1.93975 A13 1.94015 0.00000 -0.00000 -0.00000 -0.00000 1.94015 A14 1.88077 0.00000 -0.00000 0.00001 0.00000 1.88078 A15 1.88072 0.00000 -0.00000 0.00000 0.00000 1.88072 A16 1.87772 -0.00000 -0.00000 0.00001 0.00001 1.87772 A17 1.96708 0.00000 0.00000 0.00001 0.00001 1.96709 A18 1.90908 -0.00000 0.00000 0.00000 0.00001 1.90909 A19 1.90923 -0.00000 -0.00000 -0.00001 -0.00001 1.90922 A20 1.91044 -0.00000 -0.00000 -0.00002 -0.00002 1.91042 A21 1.91162 0.00000 0.00000 0.00001 0.00001 1.91163 A22 1.85288 0.00000 0.00000 -0.00000 -0.00000 1.85288 A23 1.96541 -0.00001 0.00000 -0.00003 -0.00002 1.96539 A24 1.89470 0.00001 -0.00000 0.00009 0.00009 1.89479 A25 1.89337 -0.00000 -0.00001 -0.00000 -0.00001 1.89336 A26 1.92151 -0.00001 0.00000 -0.00002 -0.00002 1.92150 A27 1.92372 0.00000 -0.00000 -0.00003 -0.00003 1.92369 A28 1.86187 -0.00000 0.00001 -0.00001 -0.00000 1.86187 A29 1.91254 0.00000 0.00022 0.00022 0.00044 1.91298 A30 1.93269 -0.00001 0.00017 0.00147 0.00164 1.93433 A31 1.92219 0.00001 -0.00041 -0.00160 -0.00202 1.92017 A32 1.90014 0.00000 0.00026 0.00119 0.00144 1.90158 A33 1.92337 -0.00002 -0.00006 -0.00092 -0.00098 1.92239 A34 1.87253 0.00001 -0.00017 -0.00035 -0.00052 1.87200 D1 -2.01062 -0.00439 0.00000 0.00000 0.00000 -2.01062 D2 1.16367 -0.00270 0.00227 0.00128 0.00354 1.16722 D3 -0.10402 0.00089 0.00495 0.02016 0.02511 -0.07891 D4 1.99234 0.00089 0.00552 0.02271 0.02822 2.02057 D5 -2.22256 0.00091 0.00515 0.02218 0.02733 -2.19523 D6 3.00352 -0.00087 0.00259 0.01882 0.02140 3.02493 D7 -1.18330 -0.00087 0.00315 0.02137 0.02452 -1.15878 D8 0.88498 -0.00086 0.00279 0.02084 0.02362 0.90861 D9 3.00548 0.00003 -0.00051 0.00360 0.00309 3.00857 D10 0.90545 0.00002 -0.00052 0.00365 0.00313 0.90859 D11 -1.16930 0.00004 -0.00051 0.00366 0.00315 -1.16615 D12 -3.13926 -0.00001 -0.00010 0.00024 0.00014 -3.13912 D13 1.01168 -0.00001 -0.00010 0.00022 0.00012 1.01180 D14 -1.00516 -0.00001 -0.00011 0.00019 0.00008 -1.00508 D15 -1.05531 0.00001 -0.00008 0.00021 0.00013 -1.05518 D16 3.09564 0.00001 -0.00009 0.00019 0.00011 3.09574 D17 1.07879 0.00001 -0.00009 0.00016 0.00007 1.07886 D18 1.03433 0.00000 -0.00008 0.00007 -0.00001 1.03431 D19 -1.09792 0.00001 -0.00009 0.00005 -0.00004 -1.09795 D20 -3.11476 0.00000 -0.00009 0.00002 -0.00007 -3.11483 D21 -3.14083 0.00000 -0.00000 -0.00001 -0.00001 -3.14084 D22 -1.01139 -0.00000 -0.00000 -0.00002 -0.00002 -1.01141 D23 1.01129 -0.00000 -0.00000 -0.00003 -0.00003 1.01127 D24 -1.04483 0.00000 -0.00000 -0.00001 -0.00001 -1.04484 D25 1.08462 -0.00000 -0.00000 -0.00002 -0.00002 1.08459 D26 3.10730 -0.00000 -0.00000 -0.00003 -0.00003 3.10727 D27 1.04614 0.00000 -0.00000 -0.00000 -0.00000 1.04613 D28 -3.10760 -0.00000 -0.00000 -0.00001 -0.00002 -3.10762 D29 -1.08492 0.00000 -0.00000 -0.00002 -0.00002 -1.08494 D30 3.14087 -0.00000 -0.00000 0.00001 0.00001 3.14088 D31 -1.02528 0.00000 0.00000 0.00009 0.00009 -1.02519 D32 1.02397 0.00000 0.00001 0.00005 0.00006 1.02403 D33 1.01219 -0.00000 -0.00001 0.00001 0.00001 1.01220 D34 3.12923 0.00000 -0.00000 0.00009 0.00009 3.12932 D35 -1.10470 0.00000 0.00001 0.00005 0.00006 -1.10465 D36 -1.01260 -0.00000 -0.00001 0.00002 0.00001 -1.01259 D37 1.10444 0.00000 -0.00000 0.00010 0.00009 1.10453 D38 -3.12950 0.00000 0.00001 0.00006 0.00006 -3.12944 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.036503 0.001800 NO RMS Displacement 0.009070 0.001200 NO Predicted change in Energy=-1.473788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.687236 -0.889816 3.010271 2 6 0 -0.025119 -0.595006 2.048646 3 8 0 1.310048 -0.921613 1.991033 4 6 0 2.270016 0.149033 1.965800 5 6 0 6.168616 -0.025359 2.214354 6 6 0 4.771447 0.589786 2.083543 7 6 0 3.656802 -0.464408 2.094844 8 6 0 -0.570901 0.096388 0.816377 9 1 0 -1.652227 0.206627 0.907275 10 1 0 -0.120923 1.088393 0.694589 11 1 0 -0.324889 -0.484180 -0.079186 12 1 0 2.069725 0.833892 2.801323 13 1 0 2.188106 0.718783 1.028410 14 1 0 3.802236 -1.175948 1.271493 15 1 0 3.694604 -1.046261 3.024183 16 1 0 4.608840 1.303402 2.903537 17 1 0 4.715403 1.173882 1.153939 18 1 0 6.945389 0.747213 2.204409 19 1 0 6.267347 -0.586913 3.150996 20 1 0 6.375099 -0.717897 1.389496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204174 0.000000 3 O 2.242544 1.375741 0.000000 4 C 3.303857 2.414146 1.438214 0.000000 5 C 6.955824 6.222083 4.945587 3.910406 0.000000 6 C 5.731079 4.940849 3.778117 2.542692 1.532187 7 C 4.459782 3.684526 2.393129 1.521887 2.552696 8 C 2.408175 1.514725 2.440105 3.065087 6.884059 9 H 2.560466 2.143087 3.350004 4.062977 7.932708 10 H 3.097807 2.162517 2.787215 2.866176 6.565702 11 H 3.136970 2.151700 2.673981 3.363994 6.901917 12 H 3.258168 2.645117 2.077372 1.098748 4.228919 13 H 3.844862 2.768626 2.094882 1.100011 4.219558 14 H 4.822923 3.948431 2.606420 2.141340 2.795103 15 H 4.384654 3.871904 2.601738 2.139709 2.796212 16 H 5.733238 5.080194 4.082326 2.771645 2.161823 17 H 6.073988 5.138290 4.085128 2.772968 2.162056 18 H 7.847691 7.100267 5.881120 4.719520 1.095601 19 H 6.962599 6.388299 5.102191 4.233788 1.096535 20 H 7.247968 6.435244 5.104712 4.235020 1.096647 6 7 8 9 10 6 C 0.000000 7 C 1.534237 0.000000 8 C 5.512697 4.452241 0.000000 9 H 6.541712 5.481459 1.090724 0.000000 10 H 5.110096 4.317767 1.096078 1.779786 0.000000 11 H 5.639454 4.536592 1.095268 1.792245 1.764458 12 H 2.806082 2.168758 3.384794 4.223009 3.049924 13 H 2.793491 2.166631 2.836275 3.876227 2.362131 14 H 2.171776 1.097883 4.577150 5.638735 4.566316 15 H 2.172797 1.097111 4.937063 5.885543 4.953988 16 H 1.099127 2.164604 5.713392 6.662502 5.224590 17 H 1.099305 2.165625 5.405549 6.445397 4.858844 18 H 2.182984 3.506399 7.671038 8.711704 7.233860 19 H 2.182154 2.818760 7.258029 8.269440 7.046317 20 H 2.182530 2.819735 7.017011 8.094766 6.778191 11 12 13 14 15 11 H 0.000000 12 H 3.970998 0.000000 13 H 2.998172 1.780586 0.000000 14 H 4.397277 3.062913 2.500903 0.000000 15 H 5.109125 2.494969 3.060723 1.760775 0.000000 16 H 6.036040 2.584182 3.117344 3.075932 2.524143 17 H 5.447414 3.135137 2.571012 2.523767 3.077155 18 H 7.719332 4.912833 4.900563 3.801091 3.802129 19 H 7.341813 4.445334 4.780211 3.155355 2.616504 20 H 6.863053 4.789316 4.441322 2.615981 3.156752 16 17 18 19 20 16 H 0.000000 17 H 1.757619 0.000000 18 H 2.501517 2.501673 0.000000 19 H 2.526890 3.081747 1.770780 0.000000 20 H 3.081824 2.527628 1.770836 1.769647 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4079199 0.7027067 0.6660265 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4633756393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000348 0.000501 -0.000738 Rot= 1.000000 -0.000050 0.000099 -0.000060 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314769400 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000802083 -0.003126226 -0.001505104 2 6 0.001081099 0.004512941 0.000693861 3 8 -0.000160190 -0.001386491 0.003707691 4 6 -0.000119306 -0.000009659 -0.002844596 5 6 -0.000012335 0.000005028 -0.000000799 6 6 0.000012701 0.000000818 -0.000000671 7 6 -0.000003056 -0.000013182 -0.000015892 8 6 0.000029030 -0.000011667 -0.000008156 9 1 -0.000000906 0.000001777 0.000002528 10 1 -0.000012426 0.000010815 -0.000009491 11 1 -0.000020522 0.000003405 0.000009408 12 1 0.000019140 -0.000001848 -0.000025047 13 1 -0.000017883 0.000015190 -0.000009584 14 1 0.000005544 0.000001816 0.000002319 15 1 -0.000000051 -0.000000762 0.000003152 16 1 0.000000231 -0.000000437 0.000001315 17 1 -0.000000210 -0.000000827 -0.000000336 18 1 -0.000000649 0.000001216 -0.000000879 19 1 -0.000000328 -0.000000447 0.000001172 20 1 0.000002199 -0.000001459 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004512941 RMS 0.000987457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004294682 RMS 0.000573088 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-06 DEPred=-1.47D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 1.1852D+00 1.8602D-01 Trust test= 1.30D+00 RLast= 6.20D-02 DXMaxT set to 7.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00049 0.00223 0.00237 0.00253 0.00297 Eigenvalues --- 0.03553 0.03755 0.04018 0.04159 0.04622 Eigenvalues --- 0.05204 0.05420 0.05470 0.05765 0.06127 Eigenvalues --- 0.06591 0.07962 0.08292 0.10744 0.11180 Eigenvalues --- 0.12824 0.13853 0.14406 0.14528 0.14995 Eigenvalues --- 0.15418 0.16036 0.16595 0.17753 0.19207 Eigenvalues --- 0.20970 0.24034 0.24439 0.27133 0.29103 Eigenvalues --- 0.29479 0.31471 0.33131 0.33967 0.34254 Eigenvalues --- 0.34511 0.34564 0.34741 0.34796 0.34836 Eigenvalues --- 0.34869 0.35011 0.35052 0.35559 0.35811 Eigenvalues --- 0.36972 0.45491 0.900311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.71796334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31125 -0.31125 Iteration 1 RMS(Cart)= 0.00493847 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27556 0.00000 -0.00000 0.00001 0.00001 2.27557 R2 2.59977 0.00003 0.00007 -0.00002 0.00004 2.59982 R3 2.86242 0.00001 -0.00008 0.00006 -0.00002 2.86240 R4 2.71783 -0.00003 -0.00005 -0.00017 -0.00022 2.71761 R5 2.87595 0.00001 0.00000 0.00001 0.00001 2.87596 R6 2.07633 -0.00002 -0.00000 -0.00003 -0.00003 2.07630 R7 2.07872 0.00002 -0.00001 0.00003 0.00003 2.07874 R8 2.89541 -0.00001 -0.00000 -0.00004 -0.00004 2.89538 R9 2.07039 0.00000 -0.00000 0.00000 0.00000 2.07039 R10 2.07215 0.00000 0.00000 0.00000 0.00000 2.07215 R11 2.07236 0.00000 0.00000 0.00001 0.00001 2.07237 R12 2.89929 0.00000 -0.00000 0.00001 0.00001 2.89930 R13 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 R14 2.07739 -0.00000 0.00000 0.00000 0.00000 2.07739 R15 2.07470 -0.00000 0.00000 -0.00001 -0.00000 2.07469 R16 2.07324 0.00000 0.00000 0.00001 0.00002 2.07326 R17 2.06117 0.00000 -0.00001 0.00002 0.00001 2.06118 R18 2.07129 0.00001 -0.00006 -0.00002 -0.00008 2.07120 R19 2.06976 -0.00001 0.00007 -0.00003 0.00004 2.06980 A1 2.10477 -0.00002 -0.00006 -0.00011 -0.00017 2.10459 A2 2.16916 -0.00007 0.00011 -0.00016 -0.00005 2.16911 A3 2.00864 0.00004 -0.00009 0.00026 0.00017 2.00881 A4 2.06212 0.00009 0.00025 0.00043 0.00068 2.06280 A5 1.88249 -0.00001 0.00002 0.00004 0.00006 1.88254 A6 1.90603 0.00002 -0.00000 -0.00003 -0.00003 1.90600 A7 1.92925 -0.00001 0.00004 0.00007 0.00011 1.92936 A8 1.93144 -0.00000 -0.00002 0.00005 0.00004 1.93147 A9 1.92718 0.00001 -0.00001 -0.00000 -0.00002 1.92716 A10 1.88767 -0.00001 -0.00002 -0.00013 -0.00015 1.88752 A11 1.94189 -0.00000 -0.00000 -0.00001 -0.00002 1.94187 A12 1.93975 -0.00000 0.00000 -0.00000 0.00000 1.93975 A13 1.94015 0.00000 -0.00000 0.00002 0.00002 1.94017 A14 1.88078 0.00000 0.00000 0.00000 0.00000 1.88078 A15 1.88072 -0.00000 0.00000 -0.00001 -0.00001 1.88072 A16 1.87772 -0.00000 0.00000 -0.00000 -0.00000 1.87772 A17 1.96709 0.00000 0.00000 0.00001 0.00002 1.96711 A18 1.90909 -0.00000 0.00000 -0.00000 -0.00000 1.90909 A19 1.90922 0.00000 -0.00000 0.00000 -0.00000 1.90922 A20 1.91042 -0.00000 -0.00001 -0.00001 -0.00001 1.91041 A21 1.91163 -0.00000 0.00000 -0.00001 -0.00000 1.91163 A22 1.85288 0.00000 -0.00000 0.00000 0.00000 1.85288 A23 1.96539 -0.00001 -0.00001 -0.00003 -0.00004 1.96535 A24 1.89479 0.00001 0.00003 0.00007 0.00009 1.89489 A25 1.89336 0.00000 -0.00000 -0.00000 -0.00001 1.89335 A26 1.92150 -0.00000 -0.00001 -0.00000 -0.00001 1.92149 A27 1.92369 0.00000 -0.00001 -0.00004 -0.00004 1.92365 A28 1.86187 -0.00000 -0.00000 0.00000 0.00000 1.86187 A29 1.91298 -0.00001 0.00014 -0.00024 -0.00010 1.91288 A30 1.93433 0.00003 0.00051 0.00030 0.00081 1.93514 A31 1.92017 0.00001 -0.00063 0.00009 -0.00054 1.91963 A32 1.90158 -0.00001 0.00045 -0.00013 0.00032 1.90190 A33 1.92239 -0.00001 -0.00030 -0.00019 -0.00050 1.92189 A34 1.87200 -0.00000 -0.00016 0.00017 0.00001 1.87201 D1 -2.01062 -0.00429 0.00000 0.00000 -0.00000 -2.01062 D2 1.16722 -0.00265 0.00110 0.00032 0.00143 1.16865 D3 -0.07891 0.00086 0.00781 -0.00026 0.00755 -0.07135 D4 2.02057 0.00085 0.00878 -0.00038 0.00840 2.02897 D5 -2.19523 0.00087 0.00851 0.00007 0.00858 -2.18665 D6 3.02493 -0.00085 0.00666 -0.00060 0.00606 3.03099 D7 -1.15878 -0.00086 0.00763 -0.00072 0.00691 -1.15187 D8 0.90861 -0.00084 0.00735 -0.00027 0.00709 0.91569 D9 3.00857 0.00002 0.00096 0.00535 0.00632 3.01489 D10 0.90859 0.00001 0.00097 0.00528 0.00626 0.91484 D11 -1.16615 0.00002 0.00098 0.00542 0.00640 -1.15975 D12 -3.13912 -0.00001 0.00004 0.00059 0.00063 -3.13848 D13 1.01180 -0.00001 0.00004 0.00056 0.00060 1.01240 D14 -1.00508 -0.00001 0.00003 0.00052 0.00055 -1.00453 D15 -1.05518 0.00001 0.00004 0.00061 0.00065 -1.05453 D16 3.09574 0.00001 0.00003 0.00058 0.00061 3.09636 D17 1.07886 0.00001 0.00002 0.00054 0.00056 1.07943 D18 1.03431 0.00000 -0.00000 0.00048 0.00047 1.03478 D19 -1.09795 0.00000 -0.00001 0.00045 0.00044 -1.09752 D20 -3.11483 0.00000 -0.00002 0.00041 0.00039 -3.11444 D21 -3.14084 0.00000 -0.00000 -0.00002 -0.00003 -3.14087 D22 -1.01141 -0.00000 -0.00001 -0.00003 -0.00003 -1.01144 D23 1.01127 0.00000 -0.00001 -0.00003 -0.00003 1.01123 D24 -1.04484 -0.00000 -0.00000 -0.00003 -0.00003 -1.04487 D25 1.08459 -0.00000 -0.00001 -0.00003 -0.00004 1.08455 D26 3.10727 -0.00000 -0.00001 -0.00003 -0.00004 3.10723 D27 1.04613 0.00000 -0.00000 -0.00002 -0.00002 1.04611 D28 -3.10762 -0.00000 -0.00000 -0.00002 -0.00003 -3.10765 D29 -1.08494 0.00000 -0.00001 -0.00002 -0.00003 -1.08497 D30 3.14088 -0.00000 0.00000 -0.00011 -0.00010 3.14077 D31 -1.02519 0.00000 0.00003 -0.00004 -0.00001 -1.02520 D32 1.02403 -0.00000 0.00002 -0.00006 -0.00004 1.02399 D33 1.01220 -0.00000 0.00000 -0.00011 -0.00010 1.01209 D34 3.12932 0.00000 0.00003 -0.00004 -0.00001 3.12931 D35 -1.10465 0.00000 0.00002 -0.00006 -0.00004 -1.10469 D36 -1.01259 -0.00000 0.00000 -0.00010 -0.00010 -1.01269 D37 1.10453 0.00000 0.00003 -0.00003 -0.00000 1.10452 D38 -3.12944 0.00000 0.00002 -0.00005 -0.00003 -3.12947 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.018841 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-3.227383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.690527 -0.886416 3.009498 2 6 0 -0.026129 -0.593158 2.048965 3 8 0 1.309306 -0.919472 1.995500 4 6 0 2.269664 0.150679 1.970714 5 6 0 6.168625 -0.025739 2.211810 6 6 0 4.771445 0.590204 2.085153 7 6 0 3.656457 -0.463648 2.095486 8 6 0 -0.569557 0.093969 0.813285 9 1 0 -1.650319 0.209529 0.904330 10 1 0 -0.115052 1.082989 0.684618 11 1 0 -0.327351 -0.493510 -0.078826 12 1 0 2.071374 0.833733 2.808169 13 1 0 2.186124 0.722731 1.034855 14 1 0 3.800206 -1.172941 1.269906 15 1 0 3.695751 -1.048091 3.023147 16 1 0 4.610506 1.301592 2.907407 17 1 0 4.713967 1.176896 1.157271 18 1 0 6.945618 0.746620 2.202614 19 1 0 6.268826 -0.589888 3.146737 20 1 0 6.373450 -0.716078 1.384695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204179 0.000000 3 O 2.242458 1.375764 0.000000 4 C 3.304145 2.414557 1.438098 0.000000 5 C 6.958810 6.222818 4.945556 3.910390 0.000000 6 C 5.733059 4.941495 3.778037 2.542673 1.532168 7 C 4.462110 3.685157 2.393092 1.521894 2.552701 8 C 2.408141 1.514716 2.440251 3.066600 6.882827 9 H 2.560084 2.143010 3.350325 4.062869 7.930999 10 H 3.100773 2.163058 2.785149 2.865329 6.560959 11 H 3.134329 2.151316 2.676363 3.370472 6.903878 12 H 3.259992 2.648005 2.077235 1.098732 4.228687 13 H 3.842354 2.766595 2.094870 1.100024 4.219686 14 H 4.824413 3.947647 2.606782 2.141415 2.795115 15 H 4.389278 3.874066 2.601484 2.139717 2.796172 16 H 5.735744 5.081868 4.081987 2.771559 2.161804 17 H 6.074254 5.137774 4.085230 2.772982 2.162039 18 H 7.850388 7.100977 5.881052 4.719478 1.095601 19 H 6.967020 6.389959 5.102040 4.233765 1.096537 20 H 7.250433 6.435137 5.104900 4.235062 1.096651 6 7 8 9 10 6 C 0.000000 7 C 1.534245 0.000000 8 C 5.512731 4.451312 0.000000 9 H 6.540514 5.480319 1.090729 0.000000 10 H 5.107072 4.313573 1.096034 1.779959 0.000000 11 H 5.644021 4.538640 1.095289 1.791955 1.764445 12 H 2.805787 2.168778 3.391361 4.226729 3.058113 13 H 2.793667 2.166637 2.835174 3.872817 2.355389 14 H 2.171776 1.097881 4.572570 5.634988 4.556426 15 H 2.172778 1.097120 4.937676 5.886549 4.953023 16 H 1.099126 2.164601 5.716359 6.663547 5.226803 17 H 1.099307 2.165632 5.404321 6.442354 4.853004 18 H 2.182955 3.506395 7.670336 8.710003 7.229835 19 H 2.182138 2.818783 7.257834 8.269240 7.043752 20 H 2.182529 2.819751 7.013419 8.091253 6.769594 11 12 13 14 15 11 H 0.000000 12 H 3.981231 0.000000 13 H 3.006175 1.780485 0.000000 14 H 4.395160 3.062980 2.500816 0.000000 15 H 5.110298 2.495211 3.060734 1.760781 0.000000 16 H 6.043378 2.583782 3.117557 3.075924 2.524120 17 H 5.452806 3.134728 2.571234 2.523763 3.077146 18 H 7.722628 4.912488 4.900716 3.801089 3.802092 19 H 7.343235 4.445214 4.780321 3.155397 2.616475 20 H 6.862374 4.789160 4.441426 2.616006 3.156712 16 17 18 19 20 16 H 0.000000 17 H 1.757620 0.000000 18 H 2.501495 2.501628 0.000000 19 H 2.526856 3.081734 1.770782 0.000000 20 H 3.081821 2.527639 1.770835 1.769650 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4112194 0.7024684 0.6658978 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4484499780 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000136 -0.001642 -0.000124 Rot= 1.000000 0.000547 0.000085 0.000128 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314769771 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000798662 -0.003085355 -0.001490610 2 6 0.001079187 0.004453382 0.000718121 3 8 -0.000187268 -0.001392260 0.003646895 4 6 -0.000103438 0.000016764 -0.002855046 5 6 -0.000003826 0.000001405 -0.000000475 6 6 0.000002966 0.000001984 0.000000461 7 6 -0.000000289 -0.000005993 -0.000007301 8 6 0.000001780 -0.000005086 0.000001516 9 1 0.000004342 0.000004640 0.000006665 10 1 -0.000007055 0.000001926 -0.000009358 11 1 0.000005470 0.000004898 0.000000888 12 1 0.000007440 0.000000639 -0.000010439 13 1 -0.000002437 0.000002928 -0.000004090 14 1 0.000000868 0.000001541 0.000001109 15 1 -0.000000248 0.000000694 0.000001360 16 1 -0.000000229 -0.000000636 0.000000115 17 1 -0.000000785 -0.000000975 0.000000118 18 1 0.000000647 0.000000167 -0.000000323 19 1 0.000000165 -0.000000150 0.000000314 20 1 0.000001372 -0.000000512 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004453382 RMS 0.000977483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004259376 RMS 0.000568214 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.71D-07 DEPred=-3.23D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.15D-02 DXMaxT set to 7.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00050 0.00208 0.00232 0.00249 0.00291 Eigenvalues --- 0.03553 0.03684 0.04018 0.04159 0.04622 Eigenvalues --- 0.05188 0.05420 0.05470 0.05762 0.06125 Eigenvalues --- 0.06565 0.07960 0.08292 0.10732 0.11181 Eigenvalues --- 0.12819 0.13847 0.14390 0.14526 0.14999 Eigenvalues --- 0.15423 0.16019 0.16595 0.17755 0.18630 Eigenvalues --- 0.20952 0.23939 0.24390 0.26670 0.29089 Eigenvalues --- 0.29486 0.31482 0.33127 0.33914 0.34190 Eigenvalues --- 0.34474 0.34525 0.34740 0.34797 0.34836 Eigenvalues --- 0.34870 0.35003 0.35052 0.35516 0.35589 Eigenvalues --- 0.36986 0.45128 0.900221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.27757271D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28488 -0.35441 0.06954 Iteration 1 RMS(Cart)= 0.00098496 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27557 0.00000 0.00000 0.00000 0.00000 2.27557 R2 2.59982 0.00002 -0.00000 0.00003 0.00003 2.59985 R3 2.86240 0.00000 0.00001 -0.00003 -0.00001 2.86239 R4 2.71761 -0.00000 -0.00005 -0.00003 -0.00008 2.71753 R5 2.87596 0.00000 0.00000 0.00000 0.00001 2.87597 R6 2.07630 -0.00001 -0.00001 -0.00001 -0.00002 2.07628 R7 2.07874 0.00001 0.00001 0.00001 0.00002 2.07876 R8 2.89538 -0.00000 -0.00001 0.00000 -0.00001 2.89537 R9 2.07039 0.00000 0.00000 0.00000 0.00000 2.07039 R10 2.07215 0.00000 0.00000 0.00000 0.00000 2.07216 R11 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R12 2.89930 0.00000 0.00000 0.00000 0.00000 2.89931 R13 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 R14 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R15 2.07469 -0.00000 -0.00000 -0.00001 -0.00001 2.07469 R16 2.07326 0.00000 0.00000 0.00000 0.00001 2.07326 R17 2.06118 -0.00000 0.00000 -0.00001 -0.00001 2.06117 R18 2.07120 0.00000 -0.00001 0.00000 -0.00001 2.07120 R19 2.06980 -0.00000 -0.00000 0.00000 -0.00000 2.06979 A1 2.10459 0.00001 -0.00004 -0.00006 -0.00010 2.10450 A2 2.16911 -0.00007 -0.00004 0.00007 0.00004 2.16915 A3 2.00881 0.00000 0.00007 -0.00001 0.00006 2.00887 A4 2.06280 0.00006 0.00014 0.00023 0.00036 2.06316 A5 1.88254 -0.00001 0.00001 -0.00002 -0.00001 1.88253 A6 1.90600 0.00001 -0.00001 0.00005 0.00005 1.90604 A7 1.92936 -0.00000 0.00002 -0.00000 0.00002 1.92938 A8 1.93147 0.00000 0.00001 0.00001 0.00002 1.93149 A9 1.92716 0.00000 -0.00000 -0.00002 -0.00002 1.92714 A10 1.88752 -0.00000 -0.00004 -0.00002 -0.00005 1.88746 A11 1.94187 0.00000 -0.00000 0.00001 0.00000 1.94187 A12 1.93975 -0.00000 -0.00000 -0.00000 -0.00000 1.93975 A13 1.94017 0.00000 0.00001 0.00001 0.00001 1.94019 A14 1.88078 -0.00000 0.00000 -0.00000 -0.00000 1.88078 A15 1.88072 -0.00000 -0.00000 -0.00001 -0.00001 1.88071 A16 1.87772 -0.00000 -0.00000 -0.00000 -0.00001 1.87771 A17 1.96711 0.00000 0.00000 -0.00000 0.00000 1.96711 A18 1.90909 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A19 1.90922 0.00000 0.00000 0.00001 0.00001 1.90923 A20 1.91041 -0.00000 -0.00000 -0.00000 -0.00001 1.91040 A21 1.91163 -0.00000 -0.00000 -0.00001 -0.00001 1.91162 A22 1.85288 0.00000 0.00000 0.00000 0.00000 1.85289 A23 1.96535 -0.00000 -0.00001 -0.00000 -0.00001 1.96534 A24 1.89489 0.00000 0.00002 0.00000 0.00002 1.89491 A25 1.89335 -0.00000 -0.00000 -0.00001 -0.00001 1.89334 A26 1.92149 -0.00000 -0.00000 0.00000 0.00000 1.92149 A27 1.92365 0.00000 -0.00001 -0.00001 -0.00002 1.92363 A28 1.86187 0.00000 0.00000 0.00001 0.00001 1.86188 A29 1.91288 -0.00001 -0.00006 -0.00000 -0.00006 1.91282 A30 1.93514 0.00002 0.00012 0.00001 0.00013 1.93527 A31 1.91963 0.00000 -0.00001 -0.00000 -0.00001 1.91962 A32 1.90190 -0.00001 -0.00001 -0.00003 -0.00004 1.90187 A33 1.92189 0.00001 -0.00007 0.00011 0.00004 1.92193 A34 1.87201 -0.00001 0.00004 -0.00009 -0.00005 1.87196 D1 -2.01062 -0.00426 -0.00000 0.00000 -0.00000 -2.01062 D2 1.16865 -0.00264 0.00016 -0.00012 0.00004 1.16869 D3 -0.07135 0.00084 0.00041 -0.00000 0.00040 -0.07095 D4 2.02897 0.00084 0.00043 -0.00003 0.00040 2.02938 D5 -2.18665 0.00084 0.00054 -0.00013 0.00041 -2.18624 D6 3.03099 -0.00084 0.00024 0.00012 0.00036 3.03135 D7 -1.15187 -0.00084 0.00026 0.00009 0.00036 -1.15151 D8 0.91569 -0.00084 0.00038 -0.00001 0.00036 0.91605 D9 3.01489 0.00000 0.00158 0.00002 0.00160 3.01650 D10 0.91484 0.00000 0.00157 -0.00001 0.00156 0.91640 D11 -1.15975 0.00000 0.00160 -0.00002 0.00158 -1.15817 D12 -3.13848 -0.00000 0.00017 0.00003 0.00020 -3.13829 D13 1.01240 -0.00000 0.00016 0.00002 0.00018 1.01259 D14 -1.00453 -0.00000 0.00015 0.00001 0.00017 -1.00436 D15 -1.05453 0.00000 0.00018 0.00009 0.00026 -1.05427 D16 3.09636 0.00000 0.00017 0.00008 0.00025 3.09660 D17 1.07943 0.00000 0.00016 0.00007 0.00023 1.07966 D18 1.03478 0.00000 0.00014 0.00006 0.00019 1.03498 D19 -1.09752 0.00000 0.00013 0.00005 0.00018 -1.09734 D20 -3.11444 0.00000 0.00012 0.00004 0.00016 -3.11428 D21 -3.14087 0.00000 -0.00001 -0.00000 -0.00001 -3.14088 D22 -1.01144 -0.00000 -0.00001 -0.00001 -0.00001 -1.01146 D23 1.01123 0.00000 -0.00001 0.00000 -0.00001 1.01123 D24 -1.04487 -0.00000 -0.00001 -0.00000 -0.00001 -1.04488 D25 1.08455 -0.00000 -0.00001 -0.00001 -0.00002 1.08454 D26 3.10723 0.00000 -0.00001 0.00000 -0.00001 3.10722 D27 1.04611 -0.00000 -0.00001 -0.00000 -0.00001 1.04611 D28 -3.10765 -0.00000 -0.00001 -0.00001 -0.00002 -3.10766 D29 -1.08497 0.00000 -0.00001 0.00000 -0.00001 -1.08498 D30 3.14077 -0.00000 -0.00003 -0.00001 -0.00004 3.14074 D31 -1.02520 -0.00000 -0.00001 -0.00000 -0.00001 -1.02521 D32 1.02399 0.00000 -0.00002 0.00001 -0.00001 1.02399 D33 1.01209 -0.00000 -0.00003 -0.00000 -0.00003 1.01206 D34 3.12931 0.00000 -0.00001 0.00000 -0.00001 3.12930 D35 -1.10469 0.00000 -0.00002 0.00001 -0.00000 -1.10469 D36 -1.01269 -0.00000 -0.00003 -0.00000 -0.00003 -1.01272 D37 1.10452 0.00000 -0.00001 0.00000 -0.00000 1.10452 D38 -3.12947 0.00000 -0.00001 0.00001 0.00000 -3.12947 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-2.394146D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.691334 -0.885587 3.009395 2 6 0 -0.026445 -0.592769 2.049064 3 8 0 1.309116 -0.918812 1.996723 4 6 0 2.269601 0.151166 1.971853 5 6 0 6.168635 -0.025943 2.211191 6 6 0 4.771493 0.590259 2.085446 7 6 0 3.656359 -0.463443 2.095669 8 6 0 -0.569289 0.093354 0.812577 9 1 0 -1.650082 0.208997 0.903097 10 1 0 -0.114771 1.082268 0.683181 11 1 0 -0.326697 -0.494882 -0.078928 12 1 0 2.071864 0.833975 2.809622 13 1 0 2.185698 0.723598 1.036246 14 1 0 3.799656 -1.172303 1.269643 15 1 0 3.695972 -1.048391 3.023002 16 1 0 4.610990 1.301217 2.908156 17 1 0 4.713703 1.177462 1.157908 18 1 0 6.945734 0.746312 2.202085 19 1 0 6.269147 -0.590605 3.145776 20 1 0 6.373034 -0.715872 1.383626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204182 0.000000 3 O 2.242411 1.375779 0.000000 4 C 3.304313 2.414794 1.438055 0.000000 5 C 6.959546 6.223070 4.945517 3.910386 0.000000 6 C 5.733609 4.941770 3.777991 2.542669 1.532163 7 C 4.462682 3.685369 2.393052 1.521897 2.552701 8 C 2.408159 1.514710 2.440305 3.067011 6.882585 9 H 2.560040 2.142958 3.350347 4.063188 7.930867 10 H 3.100991 2.163143 2.785169 2.865808 6.560803 11 H 3.134222 2.151298 2.676552 3.371030 6.903180 12 H 3.260684 2.648952 2.077222 1.098720 4.228607 13 H 3.841888 2.766261 2.094856 1.100035 4.219727 14 H 4.824721 3.947456 2.606855 2.141433 2.795123 15 H 4.390347 3.874602 2.601369 2.139717 2.796158 16 H 5.736462 5.082424 4.081864 2.771531 2.161798 17 H 6.074422 5.137790 4.085241 2.772982 2.162040 18 H 7.851092 7.101256 5.881010 4.719473 1.095602 19 H 6.968063 6.390404 5.101955 4.233755 1.096537 20 H 7.251015 6.435161 5.104933 4.235083 1.096652 6 7 8 9 10 6 C 0.000000 7 C 1.534248 0.000000 8 C 5.512809 4.451118 0.000000 9 H 6.540637 5.480212 1.090725 0.000000 10 H 5.107249 4.313440 1.096029 1.779929 0.000000 11 H 5.643898 4.538127 1.095287 1.791973 1.764405 12 H 2.805678 2.168789 3.392992 4.228276 3.060191 13 H 2.793731 2.166630 2.834994 3.872435 2.354879 14 H 2.171779 1.097878 4.571486 5.634003 4.555191 15 H 2.172770 1.097123 4.937815 5.886877 4.953406 16 H 1.099125 2.164597 5.717139 6.664401 5.227932 17 H 1.099307 2.165628 5.404124 6.442097 4.852689 18 H 2.182953 3.506398 7.670245 8.710002 7.229846 19 H 2.182133 2.818786 7.257811 8.269411 7.043953 20 H 2.182536 2.819761 7.012617 8.090531 6.768718 11 12 13 14 15 11 H 0.000000 12 H 3.982798 0.000000 13 H 3.006732 1.780451 0.000000 14 H 4.393670 3.062997 2.500755 0.000000 15 H 5.109815 2.495308 3.060730 1.760787 0.000000 16 H 6.043956 2.583639 3.117649 3.075921 2.524105 17 H 5.452718 3.134559 2.571304 2.523760 3.077138 18 H 7.722166 4.912373 4.900780 3.801097 3.802081 19 H 7.342550 4.445178 4.780355 3.155413 2.616461 20 H 6.861071 4.789108 4.441456 2.616026 3.156704 16 17 18 19 20 16 H 0.000000 17 H 1.757622 0.000000 18 H 2.501497 2.501632 0.000000 19 H 2.526843 3.081734 1.770782 0.000000 20 H 3.081824 2.527656 1.770831 1.769648 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4120328 0.7024033 0.6658547 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4433906437 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000078 -0.000451 0.000035 Rot= 1.000000 0.000146 0.000016 0.000035 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314769798 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000809052 -0.003082406 -0.001499542 2 6 0.001113665 0.004468993 0.000743792 3 8 -0.000201721 -0.001412805 0.003634362 4 6 -0.000105614 0.000027284 -0.002877543 5 6 -0.000000212 0.000000292 -0.000000247 6 6 0.000000242 0.000000765 -0.000000006 7 6 0.000000989 -0.000001150 -0.000000298 8 6 0.000000574 -0.000004962 0.000000122 9 1 0.000000549 0.000000911 0.000001126 10 1 -0.000000403 0.000001584 -0.000000727 11 1 0.000001299 0.000000713 -0.000000062 12 1 0.000000511 0.000000244 -0.000000573 13 1 -0.000000583 -0.000000054 -0.000000483 14 1 -0.000000141 0.000000307 0.000000231 15 1 -0.000000324 0.000000579 0.000000013 16 1 -0.000000207 -0.000000231 -0.000000138 17 1 -0.000000014 -0.000000283 -0.000000061 18 1 0.000000128 0.000000128 -0.000000078 19 1 0.000000066 0.000000156 0.000000052 20 1 0.000000249 -0.000000065 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468993 RMS 0.000980708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004261709 RMS 0.000568475 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.72D-08 DEPred=-2.39D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.99D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00050 0.00200 0.00232 0.00249 0.00290 Eigenvalues --- 0.03552 0.03794 0.04018 0.04159 0.04622 Eigenvalues --- 0.05182 0.05420 0.05470 0.05757 0.06131 Eigenvalues --- 0.06547 0.07963 0.08288 0.10725 0.11181 Eigenvalues --- 0.12811 0.13850 0.14379 0.14523 0.14999 Eigenvalues --- 0.15345 0.15970 0.16595 0.17502 0.17787 Eigenvalues --- 0.20926 0.23588 0.24401 0.26488 0.29082 Eigenvalues --- 0.29482 0.31483 0.33099 0.33943 0.34172 Eigenvalues --- 0.34448 0.34529 0.34744 0.34798 0.34838 Eigenvalues --- 0.34872 0.34993 0.35052 0.35392 0.35567 Eigenvalues --- 0.36993 0.44854 0.900131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.96745455D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.53915 -0.63814 0.09899 0.00000 Iteration 1 RMS(Cart)= 0.00023940 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27557 0.00000 0.00000 -0.00000 0.00000 2.27557 R2 2.59985 0.00000 0.00001 -0.00001 0.00000 2.59985 R3 2.86239 -0.00000 -0.00000 -0.00000 -0.00001 2.86238 R4 2.71753 -0.00000 -0.00002 0.00001 -0.00001 2.71752 R5 2.87597 0.00000 0.00000 0.00000 0.00000 2.87597 R6 2.07628 -0.00000 -0.00001 0.00001 -0.00000 2.07628 R7 2.07876 0.00000 0.00001 -0.00001 0.00000 2.07877 R8 2.89537 0.00000 -0.00000 0.00000 0.00000 2.89537 R9 2.07039 0.00000 0.00000 -0.00000 0.00000 2.07039 R10 2.07216 0.00000 0.00000 -0.00000 0.00000 2.07216 R11 2.07237 0.00000 0.00000 -0.00000 0.00000 2.07237 R12 2.89931 0.00000 0.00000 0.00000 0.00000 2.89931 R13 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07704 R14 2.07739 -0.00000 -0.00000 0.00000 -0.00000 2.07739 R15 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 R16 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 R17 2.06117 -0.00000 -0.00001 0.00001 0.00000 2.06117 R18 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 R19 2.06979 -0.00000 -0.00001 -0.00000 -0.00001 2.06979 A1 2.10450 0.00004 -0.00004 0.00003 -0.00001 2.10449 A2 2.16915 -0.00008 0.00002 -0.00002 0.00001 2.16915 A3 2.00887 -0.00002 0.00002 -0.00001 0.00000 2.00887 A4 2.06316 0.00000 0.00013 -0.00011 0.00002 2.06318 A5 1.88253 -0.00000 -0.00001 0.00001 0.00000 1.88254 A6 1.90604 0.00000 0.00003 -0.00003 -0.00000 1.90604 A7 1.92938 -0.00000 0.00000 -0.00000 -0.00000 1.92938 A8 1.93149 -0.00000 0.00001 -0.00001 0.00000 1.93150 A9 1.92714 0.00000 -0.00001 0.00001 0.00000 1.92714 A10 1.88746 -0.00000 -0.00001 0.00001 -0.00000 1.88746 A11 1.94187 0.00000 0.00000 -0.00000 0.00000 1.94187 A12 1.93975 -0.00000 -0.00000 0.00000 -0.00000 1.93975 A13 1.94019 0.00000 0.00001 -0.00000 0.00000 1.94019 A14 1.88078 -0.00000 -0.00000 0.00000 -0.00000 1.88078 A15 1.88071 -0.00000 -0.00000 0.00000 -0.00000 1.88071 A16 1.87771 -0.00000 -0.00000 0.00000 -0.00000 1.87771 A17 1.96711 0.00000 -0.00000 0.00000 0.00000 1.96711 A18 1.90908 0.00000 -0.00000 0.00000 0.00000 1.90909 A19 1.90923 -0.00000 0.00000 -0.00000 -0.00000 1.90923 A20 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91040 A21 1.91162 -0.00000 -0.00000 0.00000 -0.00000 1.91162 A22 1.85289 0.00000 0.00000 0.00000 0.00000 1.85289 A23 1.96534 0.00000 -0.00000 0.00000 -0.00000 1.96534 A24 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A25 1.89334 -0.00000 -0.00000 -0.00000 -0.00000 1.89334 A26 1.92149 0.00000 0.00000 -0.00000 0.00000 1.92150 A27 1.92363 0.00000 -0.00000 0.00000 -0.00000 1.92363 A28 1.86188 0.00000 0.00000 -0.00000 0.00000 1.86188 A29 1.91282 -0.00000 -0.00002 0.00001 -0.00001 1.91281 A30 1.93527 0.00000 -0.00001 -0.00002 -0.00003 1.93524 A31 1.91962 0.00000 0.00005 0.00000 0.00005 1.91967 A32 1.90187 -0.00000 -0.00005 0.00000 -0.00005 1.90182 A33 1.92193 0.00000 0.00007 -0.00003 0.00004 1.92196 A34 1.87196 -0.00000 -0.00003 0.00004 0.00001 1.87197 D1 -2.01062 -0.00426 -0.00000 0.00000 -0.00000 -2.01062 D2 1.16869 -0.00264 -0.00012 0.00007 -0.00005 1.16864 D3 -0.07095 0.00084 -0.00053 0.00001 -0.00052 -0.07147 D4 2.02938 0.00084 -0.00061 0.00001 -0.00061 2.02877 D5 -2.18624 0.00084 -0.00063 0.00004 -0.00059 -2.18683 D6 3.03135 -0.00084 -0.00041 -0.00006 -0.00047 3.03088 D7 -1.15151 -0.00084 -0.00049 -0.00007 -0.00056 -1.15207 D8 0.91605 -0.00084 -0.00051 -0.00003 -0.00054 0.91551 D9 3.01650 0.00000 0.00024 0.00002 0.00026 3.01676 D10 0.91640 0.00000 0.00022 0.00004 0.00025 0.91665 D11 -1.15817 0.00000 0.00022 0.00004 0.00026 -1.15791 D12 -3.13829 -0.00000 0.00004 -0.00002 0.00002 -3.13826 D13 1.01259 -0.00000 0.00004 -0.00002 0.00002 1.01261 D14 -1.00436 -0.00000 0.00003 -0.00002 0.00002 -1.00434 D15 -1.05427 0.00000 0.00008 -0.00005 0.00002 -1.05424 D16 3.09660 0.00000 0.00007 -0.00005 0.00002 3.09663 D17 1.07966 0.00000 0.00007 -0.00005 0.00002 1.07968 D18 1.03498 0.00000 0.00006 -0.00003 0.00002 1.03500 D19 -1.09734 0.00000 0.00005 -0.00003 0.00002 -1.09732 D20 -3.11428 0.00000 0.00005 -0.00003 0.00002 -3.11426 D21 -3.14088 0.00000 -0.00000 0.00001 0.00001 -3.14087 D22 -1.01146 -0.00000 -0.00000 0.00001 0.00000 -1.01146 D23 1.01123 0.00000 0.00000 0.00000 0.00000 1.01123 D24 -1.04488 0.00000 -0.00000 0.00001 0.00000 -1.04488 D25 1.08454 -0.00000 -0.00000 0.00001 0.00000 1.08454 D26 3.10722 0.00000 -0.00000 0.00000 0.00000 3.10722 D27 1.04611 0.00000 -0.00000 0.00001 0.00000 1.04611 D28 -3.10766 -0.00000 -0.00001 0.00001 0.00000 -3.10766 D29 -1.08498 0.00000 -0.00000 0.00000 0.00000 -1.08497 D30 3.14074 -0.00000 -0.00001 0.00001 0.00000 3.14074 D31 -1.02521 -0.00000 -0.00000 0.00001 0.00000 -1.02521 D32 1.02399 0.00000 0.00000 0.00001 0.00001 1.02400 D33 1.01206 -0.00000 -0.00001 0.00001 0.00000 1.01207 D34 3.12930 -0.00000 -0.00000 0.00001 0.00001 3.12931 D35 -1.10469 0.00000 0.00000 0.00001 0.00001 -1.10468 D36 -1.01272 -0.00000 -0.00001 0.00001 0.00000 -1.01271 D37 1.10452 -0.00000 -0.00000 0.00001 0.00001 1.10453 D38 -3.12947 0.00000 0.00000 0.00001 0.00001 -3.12946 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.457112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2042 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3758 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5147 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4381 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0987 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5342 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0953 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5787 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.2829 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 115.0999 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.2103 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.8612 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2082 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5454 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6665 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4168 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1438 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2612 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1392 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1645 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7606 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7567 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5851 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.707 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3825 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3908 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4581 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.528 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1627 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.6059 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5703 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4805 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0935 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.216 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6777 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.5967 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.8829 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.9859 -DE/DX = 0.0 ! ! A32 A(9,8,10) 108.9689 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1184 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2554 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -115.2001 -DE/DX = -0.0043 ! ! D2 D(8,2,3,4) 66.9608 -DE/DX = -0.0026 ! ! D3 D(1,2,8,9) -4.0651 -DE/DX = 0.0008 ! ! D4 D(1,2,8,10) 116.2747 -DE/DX = 0.0008 ! ! D5 D(1,2,8,11) -125.2625 -DE/DX = 0.0008 ! ! D6 D(3,2,8,9) 173.6833 -DE/DX = -0.0008 ! ! D7 D(3,2,8,10) -65.9768 -DE/DX = -0.0008 ! ! D8 D(3,2,8,11) 52.486 -DE/DX = -0.0008 ! ! D9 D(2,3,4,7) 172.8325 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 52.5059 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -66.3583 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.8105 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0169 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.5457 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.4051 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.4223 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.8597 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.2999 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.8728 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.4353 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9589 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9522 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9391 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8674 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1393 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0306 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9374 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0559 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1646 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.951 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7403 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6701 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9869 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2957 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.294 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0244 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2844 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01467954 RMS(Int)= 0.00407555 Iteration 2 RMS(Cart)= 0.00015242 RMS(Int)= 0.00407365 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00407365 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407365 Iteration 1 RMS(Cart)= 0.00561439 RMS(Int)= 0.00155865 Iteration 2 RMS(Cart)= 0.00214802 RMS(Int)= 0.00173300 Iteration 3 RMS(Cart)= 0.00082188 RMS(Int)= 0.00187789 Iteration 4 RMS(Cart)= 0.00031449 RMS(Int)= 0.00194193 Iteration 5 RMS(Cart)= 0.00012034 RMS(Int)= 0.00196754 Iteration 6 RMS(Cart)= 0.00004605 RMS(Int)= 0.00197750 Iteration 7 RMS(Cart)= 0.00001762 RMS(Int)= 0.00198133 Iteration 8 RMS(Cart)= 0.00000674 RMS(Int)= 0.00198280 Iteration 9 RMS(Cart)= 0.00000258 RMS(Int)= 0.00198336 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00198358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.673831 -0.833388 3.029146 2 6 0 -0.024953 -0.583246 2.045983 3 8 0 1.310034 -0.910527 1.987044 4 6 0 2.272231 0.158171 1.978606 5 6 0 6.171246 -0.029118 2.210453 6 6 0 4.774963 0.591316 2.096483 7 6 0 3.658129 -0.460627 2.090692 8 6 0 -0.580669 0.076233 0.800725 9 1 0 -1.658751 0.204927 0.905051 10 1 0 -0.118829 1.056978 0.638808 11 1 0 -0.357807 -0.537072 -0.078998 12 1 0 2.076567 0.827465 2.827704 13 1 0 2.188182 0.746020 1.052609 14 1 0 3.799329 -1.156055 1.252959 15 1 0 3.697845 -1.060796 3.008254 16 1 0 4.616554 1.288917 2.930961 17 1 0 4.717067 1.193781 1.178780 18 1 0 6.949588 0.741939 2.213136 19 1 0 6.271908 -0.609233 3.135521 20 1 0 6.373582 -0.705685 1.371416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204252 0.000000 3 O 2.242242 1.375782 0.000000 4 C 3.281174 2.414807 1.438058 0.000000 5 C 6.940618 6.223101 4.945521 3.910390 0.000000 6 C 5.708677 4.941795 3.777995 2.542671 1.532166 7 C 4.448092 3.685394 2.393053 1.521902 2.552704 8 C 2.408723 1.514727 2.440451 3.087580 6.898317 9 H 2.561238 2.142950 3.350914 4.075208 7.941517 10 H 3.097615 2.163166 2.780371 2.884455 6.573790 11 H 3.138189 2.151387 2.681359 3.410893 6.937444 12 H 3.219270 2.649071 2.077234 1.098730 4.228609 13 H 3.819993 2.766172 2.094866 1.100046 4.219744 14 H 4.823703 3.947421 2.606867 2.141444 2.795133 15 H 4.377637 3.874693 2.601364 2.139727 2.796168 16 H 5.701052 5.082497 4.081864 2.771538 2.161808 17 H 6.049384 5.137764 4.085252 2.772983 2.162052 18 H 7.827135 7.101287 5.881015 4.719476 1.095606 19 H 6.950169 6.390479 5.101958 4.233766 1.096547 20 H 7.240884 6.435160 5.104946 4.235092 1.096661 6 7 8 9 10 6 C 0.000000 7 C 1.534254 0.000000 8 C 5.534174 4.463142 0.000000 9 H 6.554500 5.487979 1.090737 0.000000 10 H 5.127461 4.321631 1.096071 1.779953 0.000000 11 H 5.687820 4.565209 1.095319 1.792030 1.764469 12 H 2.805672 2.168803 3.425477 4.246969 3.108650 13 H 2.793750 2.166646 2.859824 3.887602 2.364366 14 H 2.171796 1.097887 4.572464 5.635951 4.541657 15 H 2.172782 1.097132 4.946888 5.892252 4.966512 16 H 1.099134 2.164610 5.746271 6.682724 5.266082 17 H 1.099316 2.165641 5.427508 6.457849 4.867872 18 H 2.182954 3.506403 7.690438 8.723701 7.248467 19 H 2.182146 2.818793 7.271790 8.278478 7.060549 20 H 2.182547 2.819769 7.021302 8.097226 6.767207 11 12 13 14 15 11 H 0.000000 12 H 4.029523 0.000000 13 H 3.067396 1.780465 0.000000 14 H 4.408971 3.063018 2.500764 0.000000 15 H 5.123838 2.495330 3.060754 1.760804 0.000000 16 H 6.094125 2.583629 3.117681 3.075945 2.524115 17 H 5.507468 3.134547 2.571316 2.523782 3.077159 18 H 7.764519 4.912367 4.900798 3.801112 3.802091 19 H 7.368273 4.445193 4.780381 3.155424 2.616468 20 H 6.887940 4.789119 4.441469 2.616036 3.156724 16 17 18 19 20 16 H 0.000000 17 H 1.757639 0.000000 18 H 2.501500 2.501640 0.000000 19 H 2.526858 3.081757 1.770794 0.000000 20 H 3.081844 2.527671 1.770845 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3998508 0.7020882 0.6667927 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4233207613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.005543 -0.011852 -0.002722 Rot= 0.999988 0.004659 0.000082 0.001299 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314333386 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001453791 -0.003804727 -0.001847215 2 6 0.001773277 0.007577771 0.002457552 3 8 0.000201569 -0.002347454 0.002112733 4 6 -0.000255648 -0.000030954 -0.002349489 5 6 0.000000059 -0.000002759 -0.000002853 6 6 -0.000009273 0.000015682 0.000010728 7 6 0.000012535 -0.000013005 -0.000043018 8 6 -0.000248818 -0.001400636 -0.000332443 9 1 -0.000042646 -0.000004756 -0.000074878 10 1 0.000259408 -0.000126262 0.000228440 11 1 -0.000043948 0.000126001 -0.000105602 12 1 -0.000077976 -0.000018998 0.000024866 13 1 -0.000111420 0.000014918 -0.000077882 14 1 0.000010093 0.000004939 0.000003962 15 1 -0.000016326 0.000020172 0.000003074 16 1 -0.000001748 -0.000010761 -0.000010866 17 1 0.000004102 -0.000002680 0.000004074 18 1 0.000000477 -0.000001565 -0.000000001 19 1 -0.000000853 0.000003533 -0.000003761 20 1 0.000000927 0.000001543 0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007577771 RMS 0.001320007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299619 RMS 0.000630354 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00050 0.00200 0.00232 0.00249 0.00290 Eigenvalues --- 0.03552 0.03794 0.04018 0.04159 0.04622 Eigenvalues --- 0.05182 0.05420 0.05470 0.05757 0.06131 Eigenvalues --- 0.06546 0.07962 0.08288 0.10725 0.11180 Eigenvalues --- 0.12811 0.13850 0.14376 0.14523 0.14999 Eigenvalues --- 0.15345 0.15970 0.16595 0.17504 0.17788 Eigenvalues --- 0.20925 0.23579 0.24402 0.26493 0.29084 Eigenvalues --- 0.29482 0.31484 0.33097 0.33948 0.34172 Eigenvalues --- 0.34448 0.34529 0.34744 0.34798 0.34838 Eigenvalues --- 0.34872 0.34993 0.35052 0.35397 0.35567 Eigenvalues --- 0.36989 0.44854 0.900131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.24478054D-04 EMin= 5.03464411D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03838848 RMS(Int)= 0.00129084 Iteration 2 RMS(Cart)= 0.00137771 RMS(Int)= 0.00004570 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00004569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004569 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27571 0.00007 0.00000 -0.00054 -0.00054 2.27517 R2 2.59985 0.00034 0.00000 0.00281 0.00281 2.60266 R3 2.86242 -0.00035 0.00000 -0.00143 -0.00143 2.86099 R4 2.71754 -0.00030 0.00000 -0.00059 -0.00059 2.71695 R5 2.87598 -0.00001 0.00000 -0.00003 -0.00003 2.87595 R6 2.07630 0.00002 0.00000 0.00003 0.00003 2.07633 R7 2.07879 0.00008 0.00000 0.00023 0.00023 2.07902 R8 2.89537 0.00000 0.00000 -0.00005 -0.00005 2.89533 R9 2.07040 -0.00000 0.00000 0.00000 0.00000 2.07040 R10 2.07217 -0.00001 0.00000 -0.00001 -0.00001 2.07217 R11 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 R12 2.89932 -0.00000 0.00000 0.00001 0.00001 2.89933 R13 2.07706 -0.00001 0.00000 -0.00006 -0.00006 2.07700 R14 2.07741 -0.00001 0.00000 -0.00001 -0.00001 2.07740 R15 2.07470 -0.00000 0.00000 0.00001 0.00001 2.07471 R16 2.07328 -0.00001 0.00000 0.00003 0.00003 2.07331 R17 2.06119 0.00003 0.00000 -0.00010 -0.00010 2.06110 R18 2.07127 -0.00004 0.00000 -0.00064 -0.00064 2.07064 R19 2.06985 0.00001 0.00000 0.00062 0.00062 2.07047 A1 2.10413 0.00096 0.00000 0.00299 0.00274 2.10687 A2 2.16993 -0.00016 0.00000 0.00153 0.00128 2.17121 A3 2.00904 -0.00084 0.00000 -0.00504 -0.00529 2.00375 A4 2.06317 -0.00084 0.00000 -0.00209 -0.00209 2.06108 A5 1.88253 0.00014 0.00000 0.00095 0.00095 1.88348 A6 1.90605 -0.00009 0.00000 -0.00035 -0.00035 1.90570 A7 1.92938 -0.00012 0.00000 -0.00034 -0.00034 1.92904 A8 1.93150 0.00004 0.00000 0.00011 0.00011 1.93161 A9 1.92714 0.00004 0.00000 -0.00006 -0.00006 1.92708 A10 1.88746 -0.00000 0.00000 -0.00032 -0.00032 1.88715 A11 1.94187 0.00000 0.00000 0.00001 0.00001 1.94188 A12 1.93975 -0.00000 0.00000 0.00000 0.00000 1.93975 A13 1.94019 0.00000 0.00000 0.00004 0.00004 1.94023 A14 1.88078 -0.00000 0.00000 -0.00002 -0.00002 1.88076 A15 1.88071 -0.00000 0.00000 -0.00003 -0.00003 1.88068 A16 1.87771 -0.00000 0.00000 -0.00001 -0.00001 1.87770 A17 1.96710 0.00000 0.00000 0.00008 0.00008 1.96718 A18 1.90908 0.00000 0.00000 0.00006 0.00006 1.90915 A19 1.90923 -0.00000 0.00000 -0.00005 -0.00005 1.90919 A20 1.91040 -0.00000 0.00000 -0.00010 -0.00010 1.91031 A21 1.91162 0.00000 0.00000 -0.00000 -0.00000 1.91162 A22 1.85289 0.00000 0.00000 -0.00000 -0.00000 1.85289 A23 1.96534 -0.00001 0.00000 -0.00007 -0.00007 1.96527 A24 1.89491 0.00002 0.00000 0.00030 0.00030 1.89521 A25 1.89334 -0.00001 0.00000 -0.00017 -0.00017 1.89318 A26 1.92150 -0.00001 0.00000 -0.00000 -0.00000 1.92150 A27 1.92363 0.00001 0.00000 -0.00017 -0.00017 1.92346 A28 1.86188 0.00000 0.00000 0.00012 0.00012 1.86200 A29 1.91278 0.00018 0.00000 0.00304 0.00302 1.91580 A30 1.93524 -0.00061 0.00000 0.00455 0.00454 1.93978 A31 1.91968 0.00030 0.00000 -0.00774 -0.00774 1.91195 A32 1.90184 0.00019 0.00000 0.00531 0.00528 1.90712 A33 1.92196 -0.00011 0.00000 -0.00245 -0.00245 1.91951 A34 1.87197 0.00003 0.00000 -0.00276 -0.00276 1.86921 D1 -1.94779 -0.00430 0.00000 0.00000 0.00000 -1.94779 D2 1.20757 -0.00161 0.00000 0.03976 0.03977 1.24735 D3 -0.08392 0.00148 0.00000 0.09995 0.09993 0.01601 D4 2.01632 0.00145 0.00000 0.11143 0.11144 2.12776 D5 -2.19927 0.00131 0.00000 0.10596 0.10595 -2.09332 D6 3.04332 -0.00132 0.00000 0.05850 0.05850 3.10182 D7 -1.13963 -0.00135 0.00000 0.06998 0.07000 -1.06962 D8 0.92797 -0.00149 0.00000 0.06451 0.06452 0.99249 D9 3.01675 0.00003 0.00000 0.01663 0.01663 3.03338 D10 0.91666 -0.00004 0.00000 0.01613 0.01613 0.93279 D11 -1.15791 0.00010 0.00000 0.01695 0.01695 -1.14097 D12 -3.13826 -0.00001 0.00000 0.00053 0.00053 -3.13773 D13 1.01261 -0.00001 0.00000 0.00037 0.00037 1.01297 D14 -1.00435 -0.00001 0.00000 0.00016 0.00016 -1.00419 D15 -1.05424 -0.00002 0.00000 0.00075 0.00075 -1.05349 D16 3.09663 -0.00002 0.00000 0.00059 0.00059 3.09722 D17 1.07967 -0.00002 0.00000 0.00038 0.00038 1.08005 D18 1.03500 0.00003 0.00000 0.00039 0.00039 1.03539 D19 -1.09731 0.00003 0.00000 0.00023 0.00023 -1.09709 D20 -3.11426 0.00002 0.00000 0.00001 0.00001 -3.11425 D21 -3.14087 0.00000 0.00000 -0.00015 -0.00015 -3.14102 D22 -1.01146 -0.00000 0.00000 -0.00018 -0.00018 -1.01163 D23 1.01123 -0.00000 0.00000 -0.00017 -0.00017 1.01107 D24 -1.04488 0.00000 0.00000 -0.00016 -0.00016 -1.04504 D25 1.08453 -0.00000 0.00000 -0.00019 -0.00019 1.08435 D26 3.10722 -0.00000 0.00000 -0.00018 -0.00018 3.10704 D27 1.04611 0.00000 0.00000 -0.00015 -0.00015 1.04596 D28 -3.10766 -0.00000 0.00000 -0.00017 -0.00017 -3.10783 D29 -1.08497 -0.00000 0.00000 -0.00016 -0.00016 -1.08514 D30 3.14074 -0.00001 0.00000 -0.00033 -0.00033 3.14041 D31 -1.02521 0.00000 0.00000 0.00000 0.00000 -1.02520 D32 1.02400 0.00001 0.00000 0.00004 0.00004 1.02404 D33 1.01207 -0.00001 0.00000 -0.00040 -0.00040 1.01167 D34 3.12931 0.00000 0.00000 -0.00006 -0.00006 3.12925 D35 -1.10467 0.00001 0.00000 -0.00002 -0.00002 -1.10469 D36 -1.01271 -0.00001 0.00000 -0.00034 -0.00034 -1.01305 D37 1.10452 0.00000 0.00000 -0.00000 -0.00000 1.10452 D38 -3.12946 0.00001 0.00000 0.00004 0.00004 -3.12942 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.164176 0.001800 NO RMS Displacement 0.038418 0.001200 NO Predicted change in Energy=-6.522829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.685267 -0.818339 3.025930 2 6 0 -0.027928 -0.563390 2.049996 3 8 0 1.307147 -0.897051 1.994238 4 6 0 2.272170 0.168691 2.000833 5 6 0 6.172362 -0.030135 2.200582 6 6 0 4.776448 0.594843 2.109573 7 6 0 3.657628 -0.454818 2.089601 8 6 0 -0.580014 0.060697 0.785944 9 1 0 -1.646753 0.254013 0.905494 10 1 0 -0.066321 0.999841 0.551930 11 1 0 -0.414673 -0.616250 -0.059540 12 1 0 2.084172 0.820761 2.864956 13 1 0 2.182450 0.775981 1.087860 14 1 0 3.791621 -1.132727 1.236462 15 1 0 3.702807 -1.074091 2.994139 16 1 0 4.625114 1.274985 2.959588 17 1 0 4.713214 1.216557 1.205162 18 1 0 6.952103 0.739400 2.213789 19 1 0 6.278565 -0.629593 3.112601 20 1 0 6.367540 -0.689376 1.346196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203968 0.000000 3 O 2.245061 1.377267 0.000000 4 C 3.281994 2.414292 1.437748 0.000000 5 C 6.951945 6.225000 4.946153 3.910362 0.000000 6 C 5.715516 4.942376 3.778240 2.542605 1.532141 7 C 4.457532 3.687367 2.393621 1.521886 2.552755 8 C 2.408593 1.513973 2.436932 3.102027 6.899568 9 H 2.563326 2.144441 3.351990 4.070012 7.930734 10 H 3.132020 2.165495 2.750431 2.873790 6.534529 11 H 3.103898 2.145346 2.694721 3.475686 6.988613 12 H 3.222166 2.653488 2.076727 1.098747 4.228323 13 H 3.810744 2.757787 2.094448 1.100169 4.219878 14 H 4.831517 3.946509 2.608137 2.141655 2.795203 15 H 4.395636 3.882088 2.601986 2.139600 2.796118 16 H 5.708464 5.085054 4.081488 2.771181 2.161806 17 H 6.049760 5.134236 4.085495 2.773051 2.161993 18 H 7.836807 7.102459 5.881471 4.719411 1.095607 19 H 6.966928 6.395730 5.102672 4.233732 1.096543 20 H 7.251223 6.435310 5.105944 4.235197 1.096663 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.543374 4.463506 0.000000 9 H 6.543965 5.480967 1.090685 0.000000 10 H 5.103204 4.283487 1.095735 1.782984 0.000000 11 H 5.754958 4.607440 1.095645 1.790717 1.762667 12 H 2.805351 2.168880 3.463795 4.252116 3.163349 13 H 2.793839 2.166680 2.869494 3.868914 2.322564 14 H 2.171797 1.097889 4.553946 5.622143 4.460958 15 H 2.172671 1.097146 4.950397 5.894412 4.946909 16 H 1.099100 2.164515 5.769973 6.678173 5.280349 17 H 1.099312 2.165638 5.434154 6.439369 4.828834 18 H 2.182941 3.506444 7.696244 8.711346 7.217194 19 H 2.182123 2.818934 7.275297 8.274221 7.033468 20 H 2.182553 2.819804 7.010350 8.081652 6.699171 11 12 13 14 15 11 H 0.000000 12 H 4.106325 0.000000 13 H 3.162259 1.780375 0.000000 14 H 4.431623 3.063248 2.500936 0.000000 15 H 5.146671 2.495422 3.060744 1.760896 0.000000 16 H 6.171820 2.582956 3.117528 3.075866 2.523886 17 H 5.590517 3.134236 2.571504 2.523777 3.077081 18 H 7.827848 4.911964 4.900882 3.801141 3.802054 19 H 7.406895 4.444973 4.780520 3.155619 2.616512 20 H 6.926750 4.788986 4.441733 2.616097 3.156663 16 17 18 19 20 16 H 0.000000 17 H 1.757608 0.000000 18 H 2.501589 2.501526 0.000000 19 H 2.526803 3.081707 1.770779 0.000000 20 H 3.081850 2.527700 1.770828 1.769655 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4174308 0.7005260 0.6660288 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3144952246 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000716 -0.001133 -0.002357 Rot= 0.999998 0.001999 0.000434 0.000559 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314398521 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000638539 -0.002263713 -0.000992055 2 6 0.000942991 0.003298864 0.000404271 3 8 -0.000182034 -0.001162922 0.002668363 4 6 -0.000111514 0.000070427 -0.002048473 5 6 0.000010301 -0.000006042 0.000000572 6 6 -0.000013816 0.000004520 0.000002600 7 6 0.000002487 -0.000006814 -0.000020098 8 6 0.000105238 0.000079185 0.000019179 9 1 -0.000035045 -0.000010675 -0.000048843 10 1 0.000020815 -0.000011236 0.000029479 11 1 -0.000056589 -0.000035410 0.000009282 12 1 0.000012017 0.000013906 -0.000011799 13 1 -0.000056490 0.000029669 -0.000015349 14 1 0.000002610 -0.000000617 0.000001082 15 1 -0.000000458 0.000001490 -0.000000109 16 1 -0.000000570 -0.000000156 -0.000001094 17 1 -0.000001365 -0.000000869 0.000001527 18 1 0.000000129 -0.000000620 0.000000670 19 1 0.000000458 -0.000000042 0.000000167 20 1 -0.000000627 0.000001055 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003298864 RMS 0.000721155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099006 RMS 0.000415047 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.51D-05 DEPred=-6.52D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.1852D+00 6.6210D-01 Trust test= 9.99D-01 RLast= 2.21D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00193 0.00231 0.00248 0.00288 Eigenvalues --- 0.03552 0.03896 0.04018 0.04160 0.04622 Eigenvalues --- 0.05181 0.05420 0.05470 0.05741 0.06203 Eigenvalues --- 0.06552 0.07963 0.08288 0.10729 0.11183 Eigenvalues --- 0.12811 0.13854 0.14355 0.14520 0.14988 Eigenvalues --- 0.15305 0.15937 0.16595 0.17357 0.17778 Eigenvalues --- 0.20925 0.23592 0.24396 0.26333 0.29067 Eigenvalues --- 0.29479 0.31483 0.33065 0.33892 0.34163 Eigenvalues --- 0.34450 0.34523 0.34744 0.34798 0.34838 Eigenvalues --- 0.34873 0.34990 0.35052 0.35305 0.35564 Eigenvalues --- 0.36987 0.44807 0.900081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.33581568D-06 EMin= 5.23405780D-04 Quartic linear search produced a step of 0.05033. Iteration 1 RMS(Cart)= 0.01059713 RMS(Int)= 0.00005270 Iteration 2 RMS(Cart)= 0.00006686 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27517 0.00002 -0.00003 0.00003 0.00000 2.27517 R2 2.60266 -0.00010 0.00014 -0.00009 0.00005 2.60271 R3 2.86099 -0.00001 -0.00007 0.00003 -0.00004 2.86096 R4 2.71695 -0.00004 -0.00003 -0.00016 -0.00019 2.71676 R5 2.87595 0.00000 -0.00000 0.00001 0.00000 2.87595 R6 2.07633 -0.00000 0.00000 0.00002 0.00002 2.07635 R7 2.07902 0.00003 0.00001 0.00002 0.00003 2.07905 R8 2.89533 0.00001 -0.00000 0.00001 0.00001 2.89534 R9 2.07040 -0.00000 0.00000 0.00000 0.00000 2.07040 R10 2.07217 -0.00000 -0.00000 0.00000 0.00000 2.07217 R11 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07240 R12 2.89933 -0.00001 0.00000 -0.00002 -0.00002 2.89931 R13 2.07700 -0.00000 -0.00000 -0.00001 -0.00001 2.07698 R14 2.07740 -0.00000 -0.00000 0.00000 0.00000 2.07740 R15 2.07471 -0.00000 0.00000 -0.00001 -0.00000 2.07471 R16 2.07331 -0.00000 0.00000 0.00001 0.00001 2.07332 R17 2.06110 0.00003 -0.00000 0.00008 0.00008 2.06117 R18 2.07064 -0.00001 -0.00003 -0.00018 -0.00022 2.07042 R19 2.07047 0.00001 0.00003 0.00013 0.00016 2.07063 A1 2.10687 0.00013 0.00014 0.00013 0.00025 2.10713 A2 2.17121 -0.00005 0.00006 -0.00013 -0.00008 2.17113 A3 2.00375 -0.00014 -0.00027 -0.00002 -0.00030 2.00345 A4 2.06108 -0.00025 -0.00011 -0.00010 -0.00021 2.06087 A5 1.88348 0.00001 0.00005 0.00010 0.00014 1.88362 A6 1.90570 0.00001 -0.00002 -0.00021 -0.00023 1.90547 A7 1.92904 -0.00004 -0.00002 0.00009 0.00007 1.92911 A8 1.93161 0.00001 0.00001 0.00018 0.00019 1.93179 A9 1.92708 0.00003 -0.00000 0.00008 0.00008 1.92716 A10 1.88715 -0.00002 -0.00002 -0.00024 -0.00026 1.88689 A11 1.94188 0.00000 0.00000 0.00002 0.00002 1.94190 A12 1.93975 0.00000 0.00000 -0.00001 -0.00001 1.93975 A13 1.94023 -0.00000 0.00000 0.00002 0.00002 1.94024 A14 1.88076 -0.00000 -0.00000 -0.00001 -0.00001 1.88075 A15 1.88068 0.00000 -0.00000 -0.00001 -0.00002 1.88067 A16 1.87770 0.00000 -0.00000 -0.00001 -0.00001 1.87770 A17 1.96718 -0.00000 0.00000 0.00001 0.00001 1.96719 A18 1.90915 0.00000 0.00000 0.00001 0.00002 1.90916 A19 1.90919 0.00000 -0.00000 0.00001 0.00000 1.90919 A20 1.91031 0.00000 -0.00000 -0.00002 -0.00002 1.91028 A21 1.91162 -0.00000 -0.00000 -0.00001 -0.00001 1.91161 A22 1.85289 -0.00000 -0.00000 0.00000 0.00000 1.85289 A23 1.96527 -0.00000 -0.00000 -0.00002 -0.00002 1.96525 A24 1.89521 0.00000 0.00002 0.00006 0.00008 1.89529 A25 1.89318 0.00000 -0.00001 -0.00002 -0.00003 1.89314 A26 1.92150 0.00000 -0.00000 0.00004 0.00004 1.92153 A27 1.92346 0.00000 -0.00001 -0.00007 -0.00008 1.92338 A28 1.86200 -0.00000 0.00001 0.00002 0.00002 1.86202 A29 1.91580 0.00007 0.00015 0.00025 0.00040 1.91620 A30 1.93978 -0.00005 0.00023 0.00080 0.00103 1.94081 A31 1.91195 -0.00002 -0.00039 -0.00084 -0.00123 1.91072 A32 1.90712 0.00001 0.00027 0.00051 0.00077 1.90789 A33 1.91951 -0.00005 -0.00012 -0.00106 -0.00118 1.91833 A34 1.86921 0.00004 -0.00014 0.00031 0.00017 1.86938 D1 -1.94779 -0.00310 0.00000 0.00000 0.00000 -1.94779 D2 1.24735 -0.00195 0.00200 0.00034 0.00234 1.24969 D3 0.01601 0.00059 0.00503 0.00886 0.01389 0.02991 D4 2.12776 0.00061 0.00561 0.01020 0.01580 2.14357 D5 -2.09332 0.00062 0.00533 0.01054 0.01587 -2.07744 D6 3.10182 -0.00060 0.00294 0.00852 0.01146 3.11328 D7 -1.06962 -0.00058 0.00352 0.00985 0.01337 -1.05625 D8 0.99249 -0.00057 0.00325 0.01019 0.01344 1.00593 D9 3.03338 0.00004 0.00084 0.01285 0.01368 3.04706 D10 0.93279 0.00002 0.00081 0.01269 0.01350 0.94629 D11 -1.14097 0.00006 0.00085 0.01306 0.01391 -1.12705 D12 -3.13773 -0.00001 0.00003 0.00125 0.00128 -3.13645 D13 1.01297 -0.00001 0.00002 0.00117 0.00119 1.01416 D14 -1.00419 -0.00002 0.00001 0.00113 0.00114 -1.00305 D15 -1.05349 0.00001 0.00004 0.00116 0.00120 -1.05229 D16 3.09722 0.00001 0.00003 0.00109 0.00112 3.09833 D17 1.08005 0.00001 0.00002 0.00104 0.00106 1.08111 D18 1.03539 0.00001 0.00002 0.00103 0.00105 1.03644 D19 -1.09709 0.00001 0.00001 0.00095 0.00097 -1.09612 D20 -3.11425 0.00001 0.00000 0.00091 0.00091 -3.11334 D21 -3.14102 -0.00000 -0.00001 -0.00003 -0.00004 -3.14106 D22 -1.01163 -0.00000 -0.00001 -0.00004 -0.00005 -1.01168 D23 1.01107 0.00000 -0.00001 -0.00003 -0.00004 1.01103 D24 -1.04504 -0.00000 -0.00001 -0.00004 -0.00005 -1.04509 D25 1.08435 -0.00000 -0.00001 -0.00005 -0.00006 1.08429 D26 3.10704 0.00000 -0.00001 -0.00003 -0.00004 3.10700 D27 1.04596 -0.00000 -0.00001 -0.00004 -0.00005 1.04592 D28 -3.10783 -0.00000 -0.00001 -0.00005 -0.00006 -3.10789 D29 -1.08514 0.00000 -0.00001 -0.00003 -0.00004 -1.08518 D30 3.14041 -0.00000 -0.00002 -0.00012 -0.00014 3.14027 D31 -1.02520 0.00000 0.00000 -0.00003 -0.00003 -1.02523 D32 1.02404 0.00000 0.00000 -0.00002 -0.00002 1.02402 D33 1.01167 -0.00000 -0.00002 -0.00013 -0.00015 1.01152 D34 3.12925 0.00000 -0.00000 -0.00003 -0.00004 3.12921 D35 -1.10469 0.00000 -0.00000 -0.00003 -0.00003 -1.10473 D36 -1.01305 -0.00000 -0.00002 -0.00011 -0.00013 -1.01318 D37 1.10452 0.00000 -0.00000 -0.00002 -0.00002 1.10450 D38 -3.12942 0.00000 0.00000 -0.00002 -0.00002 -3.12943 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.034212 0.001800 NO RMS Displacement 0.010599 0.001200 NO Predicted change in Energy=-1.305569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.693143 -0.809293 3.024371 2 6 0 -0.029915 -0.559467 2.051098 3 8 0 1.305215 -0.894406 2.004342 4 6 0 2.270733 0.170748 2.011440 5 6 0 6.171627 -0.030219 2.194531 6 6 0 4.775527 0.595603 2.112541 7 6 0 3.656354 -0.453640 2.091047 8 6 0 -0.574800 0.056236 0.779854 9 1 0 -1.639591 0.262097 0.896151 10 1 0 -0.050648 0.986354 0.533826 11 1 0 -0.417268 -0.633531 -0.056823 12 1 0 2.086686 0.818906 2.879360 13 1 0 2.177081 0.782461 1.101803 14 1 0 3.786759 -1.126759 1.233573 15 1 0 3.705004 -1.077994 2.991914 16 1 0 4.627695 1.270965 2.966964 17 1 0 4.708896 1.222427 1.211908 18 1 0 6.951634 0.739028 2.208973 19 1 0 6.281266 -0.634801 3.102753 20 1 0 6.363273 -0.684715 1.335707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203970 0.000000 3 O 2.245248 1.377295 0.000000 4 C 3.281931 2.414077 1.437647 0.000000 5 C 6.958495 6.225737 4.946207 3.910356 0.000000 6 C 5.719398 4.942695 3.778214 2.542580 1.532146 7 C 4.462702 3.688005 2.393669 1.521888 2.552762 8 C 2.408528 1.513952 2.436708 3.102737 6.893697 9 H 2.563779 2.144744 3.352233 4.067290 7.923785 10 H 3.136872 2.166128 2.745549 2.870082 6.519822 11 H 3.098509 2.144495 2.698778 3.485674 6.989000 12 H 3.224827 2.658181 2.076484 1.098757 4.228090 13 H 3.803700 2.751865 2.094423 1.100183 4.220296 14 H 4.835004 3.944258 2.608857 2.141713 2.795252 15 H 4.406466 3.886338 2.601536 2.139584 2.796048 16 H 5.713325 5.087497 4.080974 2.771060 2.161818 17 H 6.049375 5.131834 4.085827 2.773070 2.162001 18 H 7.842498 7.103030 5.881498 4.719406 1.095609 19 H 6.977031 6.398645 5.102449 4.233703 1.096544 20 H 7.256728 6.434308 5.106368 4.235246 1.096664 6 7 8 9 10 6 C 0.000000 7 C 1.534249 0.000000 8 C 5.540123 4.458909 0.000000 9 H 6.537933 5.476047 1.090727 0.000000 10 H 5.092838 4.270877 1.095621 1.783414 0.000000 11 H 5.760384 4.608699 1.095729 1.790079 1.762755 12 H 2.804949 2.169025 3.474636 4.257733 3.177698 13 H 2.794357 2.166749 2.864245 3.857467 2.308018 14 H 2.171814 1.097887 4.541865 5.611422 4.436281 15 H 2.172613 1.097154 4.949385 5.895147 4.940512 16 H 1.099093 2.164485 5.772778 6.677197 5.280915 17 H 1.099313 2.165625 5.428086 6.428470 4.813397 18 H 2.182959 3.506455 7.691280 8.704028 7.204113 19 H 2.182124 2.818959 7.271797 8.271245 7.022868 20 H 2.182573 2.819813 6.999631 8.070656 6.676367 11 12 13 14 15 11 H 0.000000 12 H 4.123169 0.000000 13 H 3.174601 1.780227 0.000000 14 H 4.425183 3.063409 2.500709 0.000000 15 H 5.146403 2.495967 3.060778 1.760916 0.000000 16 H 6.182398 2.582394 3.118168 3.075857 2.523805 17 H 5.597483 3.133562 2.572116 2.523783 3.077038 18 H 7.830610 4.911570 4.901435 3.801183 3.801996 19 H 7.406300 4.444960 4.780875 3.155696 2.616454 20 H 6.922246 4.788834 4.442017 2.616153 3.156594 16 17 18 19 20 16 H 0.000000 17 H 1.757604 0.000000 18 H 2.501639 2.501536 0.000000 19 H 2.526792 3.081710 1.770774 0.000000 20 H 3.081869 2.527742 1.770821 1.769653 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4209814 0.7003167 0.6660267 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3134066867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000623 -0.004397 -0.000121 Rot= 0.999999 0.001308 0.000176 0.000309 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314400197 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000578804 -0.002215729 -0.000955232 2 6 0.000842535 0.003182971 0.000382444 3 8 -0.000216535 -0.001098110 0.002622799 4 6 -0.000055420 0.000071949 -0.002022730 5 6 0.000010610 -0.000005152 0.000001259 6 6 -0.000007623 0.000003506 0.000003298 7 6 -0.000007087 0.000001458 -0.000011714 8 6 0.000038296 0.000063401 -0.000002835 9 1 -0.000001712 -0.000003163 -0.000010552 10 1 -0.000003995 -0.000009185 -0.000004778 11 1 -0.000014850 -0.000010026 0.000003995 12 1 0.000008381 0.000009805 -0.000011034 13 1 -0.000014634 0.000009369 0.000001173 14 1 0.000002438 -0.000001855 0.000001795 15 1 0.000002591 -0.000001043 0.000000213 16 1 0.000000187 0.000000795 -0.000000528 17 1 -0.000000287 -0.000000334 0.000001341 18 1 -0.000002134 -0.000000163 0.000000840 19 1 0.000000094 0.000000043 0.000000042 20 1 -0.000002052 0.000001464 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182971 RMS 0.000699797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003014586 RMS 0.000402231 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.68D-06 DEPred=-1.31D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 1.1852D+00 1.2623D-01 Trust test= 1.28D+00 RLast= 4.21D-02 DXMaxT set to 7.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00042 0.00179 0.00231 0.00248 0.00288 Eigenvalues --- 0.03553 0.03948 0.04018 0.04160 0.04622 Eigenvalues --- 0.05180 0.05420 0.05470 0.05738 0.06140 Eigenvalues --- 0.06527 0.07963 0.08289 0.10718 0.11174 Eigenvalues --- 0.12809 0.13846 0.14391 0.14526 0.14985 Eigenvalues --- 0.15378 0.16002 0.16594 0.16939 0.17768 Eigenvalues --- 0.20923 0.23593 0.24427 0.26219 0.29060 Eigenvalues --- 0.29484 0.31494 0.33128 0.33953 0.34183 Eigenvalues --- 0.34444 0.34545 0.34745 0.34798 0.34839 Eigenvalues --- 0.34880 0.34992 0.35050 0.35452 0.35573 Eigenvalues --- 0.37047 0.44223 0.900101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.57437849D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59747 -0.59747 Iteration 1 RMS(Cart)= 0.00462483 RMS(Int)= 0.00001934 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27517 0.00001 0.00000 0.00000 0.00001 2.27518 R2 2.60271 -0.00005 0.00003 -0.00007 -0.00004 2.60267 R3 2.86096 0.00002 -0.00002 0.00006 0.00004 2.86100 R4 2.71676 0.00001 -0.00011 0.00012 0.00001 2.71677 R5 2.87595 -0.00000 0.00000 -0.00001 -0.00001 2.87594 R6 2.07635 -0.00000 0.00001 -0.00002 -0.00001 2.07634 R7 2.07905 0.00001 0.00002 -0.00002 -0.00001 2.07904 R8 2.89534 0.00001 0.00001 0.00002 0.00002 2.89536 R9 2.07040 -0.00000 0.00000 -0.00001 -0.00001 2.07040 R10 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 R11 2.07240 -0.00000 0.00000 -0.00000 -0.00000 2.07239 R12 2.89931 -0.00000 -0.00001 0.00001 0.00000 2.89931 R13 2.07698 -0.00000 -0.00001 0.00000 -0.00001 2.07698 R14 2.07740 -0.00000 0.00000 -0.00000 -0.00000 2.07740 R15 2.07471 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 R16 2.07332 0.00000 0.00001 0.00000 0.00001 2.07333 R17 2.06117 0.00000 0.00005 -0.00005 -0.00000 2.06117 R18 2.07042 -0.00001 -0.00013 -0.00004 -0.00017 2.07025 R19 2.07063 0.00000 0.00009 0.00002 0.00012 2.07074 A1 2.10713 0.00004 0.00015 -0.00020 -0.00005 2.10708 A2 2.17113 -0.00006 -0.00005 0.00016 0.00011 2.17124 A3 2.00345 -0.00004 -0.00018 0.00006 -0.00011 2.00334 A4 2.06087 -0.00007 -0.00013 0.00019 0.00006 2.06093 A5 1.88362 -0.00000 0.00009 -0.00005 0.00004 1.88366 A6 1.90547 0.00001 -0.00013 0.00018 0.00004 1.90551 A7 1.92911 -0.00001 0.00004 -0.00002 0.00002 1.92913 A8 1.93179 -0.00000 0.00011 -0.00005 0.00006 1.93185 A9 1.92716 0.00001 0.00005 -0.00002 0.00003 1.92719 A10 1.88689 -0.00001 -0.00015 -0.00003 -0.00019 1.88670 A11 1.94190 -0.00000 0.00001 -0.00003 -0.00002 1.94188 A12 1.93975 0.00000 -0.00000 0.00001 0.00001 1.93975 A13 1.94024 -0.00000 0.00001 -0.00003 -0.00001 1.94023 A14 1.88075 0.00000 -0.00001 0.00001 0.00000 1.88075 A15 1.88067 0.00000 -0.00001 0.00002 0.00001 1.88068 A16 1.87770 0.00000 -0.00000 0.00001 0.00001 1.87771 A17 1.96719 -0.00000 0.00001 -0.00001 0.00000 1.96720 A18 1.90916 0.00000 0.00001 -0.00000 0.00001 1.90917 A19 1.90919 0.00000 0.00000 -0.00001 -0.00001 1.90918 A20 1.91028 0.00000 -0.00001 0.00002 0.00000 1.91028 A21 1.91161 -0.00000 -0.00001 0.00000 -0.00000 1.91161 A22 1.85289 -0.00000 0.00000 -0.00000 -0.00000 1.85289 A23 1.96525 -0.00000 -0.00001 -0.00001 -0.00002 1.96522 A24 1.89529 0.00000 0.00005 0.00003 0.00008 1.89537 A25 1.89314 0.00000 -0.00002 0.00002 -0.00000 1.89314 A26 1.92153 0.00000 0.00002 0.00000 0.00003 1.92156 A27 1.92338 -0.00000 -0.00005 -0.00001 -0.00006 1.92332 A28 1.86202 -0.00000 0.00001 -0.00003 -0.00001 1.86201 A29 1.91620 0.00001 0.00024 -0.00008 0.00016 1.91636 A30 1.94081 0.00001 0.00062 0.00031 0.00092 1.94173 A31 1.91072 -0.00001 -0.00073 -0.00017 -0.00090 1.90981 A32 1.90789 -0.00000 0.00046 0.00010 0.00056 1.90845 A33 1.91833 -0.00001 -0.00071 0.00005 -0.00065 1.91767 A34 1.86938 0.00000 0.00010 -0.00021 -0.00011 1.86927 D1 -1.94779 -0.00301 0.00000 0.00000 0.00000 -1.94779 D2 1.24969 -0.00189 0.00140 -0.00051 0.00090 1.25059 D3 0.02991 0.00058 0.00830 0.00177 0.01007 0.03997 D4 2.14357 0.00059 0.00944 0.00204 0.01148 2.15505 D5 -2.07744 0.00059 0.00948 0.00186 0.01134 -2.06610 D6 3.11328 -0.00059 0.00685 0.00228 0.00913 3.12240 D7 -1.05625 -0.00058 0.00799 0.00255 0.01054 -1.04571 D8 1.00593 -0.00057 0.00803 0.00237 0.01040 1.01633 D9 3.04706 0.00001 0.00818 -0.00427 0.00391 3.05097 D10 0.94629 0.00000 0.00807 -0.00427 0.00379 0.95008 D11 -1.12705 0.00002 0.00831 -0.00433 0.00398 -1.12307 D12 -3.13645 -0.00000 0.00076 -0.00015 0.00061 -3.13584 D13 1.01416 -0.00001 0.00071 -0.00017 0.00054 1.01470 D14 -1.00305 -0.00001 0.00068 -0.00016 0.00052 -1.00254 D15 -1.05229 0.00001 0.00072 0.00000 0.00072 -1.05157 D16 3.09833 0.00001 0.00067 -0.00002 0.00065 3.09898 D17 1.08111 0.00001 0.00064 -0.00001 0.00063 1.08174 D18 1.03644 0.00000 0.00063 -0.00008 0.00054 1.03699 D19 -1.09612 0.00000 0.00058 -0.00010 0.00047 -1.09565 D20 -3.11334 -0.00000 0.00054 -0.00010 0.00045 -3.11289 D21 -3.14106 -0.00000 -0.00002 0.00004 0.00002 -3.14104 D22 -1.01168 0.00000 -0.00003 0.00006 0.00003 -1.01166 D23 1.01103 -0.00000 -0.00002 0.00005 0.00002 1.01105 D24 -1.04509 -0.00000 -0.00003 0.00004 0.00002 -1.04507 D25 1.08429 0.00000 -0.00003 0.00006 0.00003 1.08431 D26 3.10700 0.00000 -0.00003 0.00005 0.00002 3.10702 D27 1.04592 -0.00000 -0.00003 0.00005 0.00002 1.04594 D28 -3.10789 0.00000 -0.00003 0.00007 0.00003 -3.10786 D29 -1.08518 0.00000 -0.00003 0.00006 0.00003 -1.08515 D30 3.14027 -0.00000 -0.00008 0.00006 -0.00003 3.14025 D31 -1.02523 0.00000 -0.00002 0.00009 0.00008 -1.02515 D32 1.02402 -0.00000 -0.00001 0.00005 0.00004 1.02406 D33 1.01152 -0.00000 -0.00009 0.00005 -0.00004 1.01148 D34 3.12921 0.00000 -0.00002 0.00008 0.00006 3.12927 D35 -1.10473 -0.00000 -0.00002 0.00004 0.00002 -1.10471 D36 -1.01318 -0.00000 -0.00008 0.00004 -0.00004 -1.01322 D37 1.10450 0.00000 -0.00001 0.00007 0.00006 1.10456 D38 -3.12943 -0.00000 -0.00001 0.00003 0.00002 -3.12941 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.017525 0.001800 NO RMS Displacement 0.004625 0.001200 NO Predicted change in Energy=-2.208852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.695144 -0.807563 3.023660 2 6 0 -0.030419 -0.558603 2.051184 3 8 0 1.304750 -0.893636 2.006827 4 6 0 2.270371 0.171426 2.014499 5 6 0 6.171452 -0.029962 2.192972 6 6 0 4.775252 0.596038 2.113882 7 6 0 3.656062 -0.453163 2.091185 8 6 0 -0.573421 0.054871 0.778032 9 1 0 -1.636329 0.269603 0.895487 10 1 0 -0.042335 0.978929 0.524552 11 1 0 -0.423853 -0.641537 -0.054675 12 1 0 2.087491 0.818182 2.883702 13 1 0 2.175535 0.784784 1.106097 14 1 0 3.785584 -1.124388 1.232098 15 1 0 3.705699 -1.079508 2.990622 16 1 0 4.628315 1.269463 2.969982 17 1 0 4.707674 1.224899 1.214741 18 1 0 6.951455 0.739265 2.208353 19 1 0 6.282056 -0.636622 3.099691 20 1 0 6.362187 -0.682480 1.332442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203973 0.000000 3 O 2.245202 1.377276 0.000000 4 C 3.281936 2.414109 1.437651 0.000000 5 C 6.960233 6.225975 4.946248 3.910350 0.000000 6 C 5.720404 4.942833 3.778224 2.542558 1.532157 7 C 4.464090 3.688205 2.393701 1.521884 2.552772 8 C 2.408622 1.513974 2.436622 3.103158 6.892210 9 H 2.564222 2.144879 3.352334 4.064989 7.920521 10 H 3.140582 2.166738 2.741948 2.867162 6.512499 11 H 3.094724 2.143901 2.702113 3.493027 6.994568 12 H 3.225786 2.659731 2.076515 1.098750 4.227906 13 H 3.801765 2.750293 2.094439 1.100180 4.220481 14 H 4.836010 3.943715 2.609212 2.141764 2.795248 15 H 4.409361 3.887475 2.601338 2.139583 2.796020 16 H 5.714554 5.088203 4.080778 2.771016 2.161834 17 H 6.049258 5.131280 4.086010 2.773060 2.162003 18 H 7.843971 7.103220 5.881518 4.719382 1.095606 19 H 6.979708 6.399437 5.102351 4.233698 1.096544 20 H 7.258222 6.434077 5.106570 4.235247 1.096663 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.539464 4.457689 0.000000 9 H 6.534479 5.473709 1.090724 0.000000 10 H 5.087408 4.264196 1.095531 1.783691 0.000000 11 H 5.767575 4.613665 1.095790 1.789716 1.762660 12 H 2.804644 2.169058 3.478066 4.256851 3.182388 13 H 2.794599 2.166765 2.863068 3.852282 2.301051 14 H 2.171832 1.097884 4.538474 5.608356 4.424650 15 H 2.172572 1.097159 4.949064 5.894655 4.936236 16 H 1.099090 2.164486 5.773901 6.674504 5.280105 17 H 1.099312 2.165625 5.426752 6.423464 4.806188 18 H 2.182956 3.506455 7.690122 8.700243 7.197619 19 H 2.182139 2.818969 7.270889 8.269255 7.017070 20 H 2.182572 2.819821 6.996693 8.066824 6.665649 11 12 13 14 15 11 H 0.000000 12 H 4.131790 0.000000 13 H 3.184117 1.780098 0.000000 14 H 4.428124 3.063477 2.500614 0.000000 15 H 5.149645 2.496248 3.060787 1.760909 0.000000 16 H 6.190708 2.582030 3.118511 3.075867 2.523749 17 H 5.606029 3.133082 2.572398 2.523826 3.077011 18 H 7.837287 4.911259 4.901678 3.801186 3.801948 19 H 7.410753 4.444938 4.781038 3.155660 2.616421 20 H 6.926479 4.788676 4.442088 2.616149 3.156599 16 17 18 19 20 16 H 0.000000 17 H 1.757599 0.000000 18 H 2.501634 2.501531 0.000000 19 H 2.526825 3.081716 1.770775 0.000000 20 H 3.081872 2.527718 1.770823 1.769659 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4217087 0.7002453 0.6660155 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3107144714 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000041 -0.000931 -0.000171 Rot= 1.000000 0.000267 0.000062 0.000045 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314400412 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000589331 -0.002195817 -0.000972132 2 6 0.000841206 0.003207431 0.000405947 3 8 -0.000187315 -0.001079425 0.002586196 4 6 -0.000050671 0.000060559 -0.002022640 5 6 0.000003319 -0.000001627 0.000000416 6 6 -0.000002277 0.000000038 0.000000171 7 6 -0.000004310 0.000002506 0.000000660 8 6 0.000005184 0.000010078 -0.000001343 9 1 -0.000004628 -0.000003065 -0.000003688 10 1 -0.000002169 0.000001136 0.000003650 11 1 -0.000007017 -0.000002322 0.000000249 12 1 -0.000001286 -0.000002193 0.000001268 13 1 -0.000000669 0.000002056 0.000000379 14 1 0.000000466 -0.000000388 -0.000000294 15 1 0.000000719 -0.000000402 -0.000000419 16 1 -0.000000376 -0.000000098 0.000000173 17 1 0.000000312 0.000000806 0.000000600 18 1 -0.000000212 -0.000000048 0.000000604 19 1 -0.000000409 0.000000097 -0.000000151 20 1 -0.000000537 0.000000675 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003207431 RMS 0.000698335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002989790 RMS 0.000398759 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.16D-07 DEPred=-2.21D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.68D-02 DXMaxT set to 7.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00048 0.00163 0.00231 0.00247 0.00287 Eigenvalues --- 0.03551 0.03705 0.04017 0.04159 0.04622 Eigenvalues --- 0.05181 0.05420 0.05470 0.05735 0.06020 Eigenvalues --- 0.06536 0.07962 0.08289 0.10724 0.11162 Eigenvalues --- 0.12810 0.13831 0.14402 0.14525 0.14974 Eigenvalues --- 0.15332 0.15965 0.16547 0.16606 0.17766 Eigenvalues --- 0.20921 0.23625 0.24431 0.26243 0.29049 Eigenvalues --- 0.29482 0.31490 0.33108 0.33911 0.34167 Eigenvalues --- 0.34444 0.34540 0.34741 0.34798 0.34839 Eigenvalues --- 0.34883 0.34991 0.35050 0.35394 0.35568 Eigenvalues --- 0.37041 0.44277 0.900281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.96829330D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74243 0.38069 -0.12312 Iteration 1 RMS(Cart)= 0.00048405 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27518 -0.00001 -0.00000 0.00000 0.00000 2.27518 R2 2.60267 -0.00001 0.00002 -0.00004 -0.00003 2.60265 R3 2.86100 0.00001 -0.00002 0.00005 0.00003 2.86103 R4 2.71677 -0.00000 -0.00003 0.00003 0.00000 2.71677 R5 2.87594 -0.00000 0.00000 -0.00001 -0.00001 2.87593 R6 2.07634 -0.00000 0.00001 -0.00000 0.00000 2.07634 R7 2.07904 0.00000 0.00001 -0.00001 -0.00000 2.07904 R8 2.89536 0.00000 -0.00000 0.00001 0.00001 2.89537 R9 2.07040 -0.00000 0.00000 -0.00000 -0.00000 2.07039 R10 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 R11 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 R12 2.89931 0.00000 -0.00000 0.00000 0.00000 2.89931 R13 2.07698 -0.00000 -0.00000 -0.00000 -0.00000 2.07698 R14 2.07740 0.00000 0.00000 -0.00000 0.00000 2.07740 R15 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 R16 2.07333 -0.00000 -0.00000 0.00000 0.00000 2.07333 R17 2.06117 0.00000 0.00001 0.00000 0.00001 2.06118 R18 2.07025 -0.00000 0.00002 -0.00002 0.00000 2.07025 R19 2.07074 0.00000 -0.00001 0.00000 -0.00001 2.07073 A1 2.10708 0.00005 0.00004 -0.00002 0.00002 2.10710 A2 2.17124 -0.00011 -0.00004 -0.00004 -0.00008 2.17116 A3 2.00334 -0.00001 -0.00001 0.00007 0.00006 2.00340 A4 2.06093 -0.00001 -0.00004 -0.00004 -0.00008 2.06085 A5 1.88366 0.00000 0.00001 0.00001 0.00002 1.88368 A6 1.90551 -0.00000 -0.00004 -0.00000 -0.00004 1.90547 A7 1.92913 0.00000 0.00000 0.00001 0.00001 1.92914 A8 1.93185 0.00000 0.00001 -0.00000 0.00001 1.93186 A9 1.92719 -0.00000 0.00000 0.00001 0.00001 1.92720 A10 1.88670 0.00000 0.00002 -0.00002 -0.00000 1.88670 A11 1.94188 0.00000 0.00001 -0.00001 -0.00000 1.94188 A12 1.93975 -0.00000 -0.00000 0.00000 -0.00000 1.93975 A13 1.94023 -0.00000 0.00001 -0.00001 -0.00000 1.94023 A14 1.88075 0.00000 -0.00000 0.00000 0.00000 1.88075 A15 1.88068 0.00000 -0.00000 0.00001 0.00000 1.88068 A16 1.87771 0.00000 -0.00000 0.00001 0.00000 1.87771 A17 1.96720 -0.00000 0.00000 -0.00000 0.00000 1.96720 A18 1.90917 0.00000 -0.00000 0.00000 0.00000 1.90918 A19 1.90918 -0.00000 0.00000 -0.00001 -0.00000 1.90918 A20 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A21 1.91161 0.00000 -0.00000 0.00001 0.00000 1.91161 A22 1.85289 -0.00000 0.00000 -0.00000 -0.00000 1.85289 A23 1.96522 -0.00000 0.00000 -0.00001 -0.00000 1.96522 A24 1.89537 0.00000 -0.00001 0.00002 0.00001 1.89537 A25 1.89314 0.00000 -0.00000 0.00001 0.00001 1.89315 A26 1.92156 0.00000 -0.00000 0.00000 0.00000 1.92156 A27 1.92332 -0.00000 0.00001 -0.00001 -0.00001 1.92331 A28 1.86201 -0.00000 0.00001 -0.00001 -0.00000 1.86201 A29 1.91636 0.00000 0.00001 -0.00005 -0.00005 1.91632 A30 1.94173 -0.00000 -0.00011 0.00007 -0.00004 1.94170 A31 1.90981 0.00000 0.00008 0.00001 0.00009 1.90991 A32 1.90845 0.00000 -0.00005 -0.00001 -0.00006 1.90839 A33 1.91767 -0.00001 0.00002 -0.00006 -0.00003 1.91764 A34 1.86927 0.00000 0.00005 0.00003 0.00008 1.86935 D1 -1.94779 -0.00299 0.00000 0.00000 -0.00000 -1.94779 D2 1.25059 -0.00185 0.00006 -0.00020 -0.00014 1.25045 D3 0.03997 0.00059 -0.00088 -0.00014 -0.00102 0.03895 D4 2.15505 0.00059 -0.00101 -0.00013 -0.00114 2.15390 D5 -2.06610 0.00059 -0.00097 -0.00004 -0.00101 -2.06711 D6 3.12240 -0.00059 -0.00094 0.00007 -0.00087 3.12153 D7 -1.04571 -0.00059 -0.00107 0.00007 -0.00100 -1.04670 D8 1.01633 -0.00059 -0.00102 0.00016 -0.00086 1.01547 D9 3.05097 0.00000 0.00068 0.00000 0.00068 3.05165 D10 0.95008 0.00000 0.00069 0.00000 0.00069 0.95077 D11 -1.12307 0.00000 0.00069 0.00002 0.00071 -1.12236 D12 -3.13584 0.00000 -0.00000 0.00008 0.00008 -3.13576 D13 1.01470 0.00000 0.00001 0.00007 0.00008 1.01478 D14 -1.00254 0.00000 0.00001 0.00006 0.00007 -1.00246 D15 -1.05157 -0.00000 -0.00004 0.00008 0.00004 -1.05153 D16 3.09898 -0.00000 -0.00003 0.00007 0.00004 3.09902 D17 1.08174 -0.00000 -0.00003 0.00006 0.00003 1.08177 D18 1.03699 -0.00000 -0.00001 0.00006 0.00005 1.03704 D19 -1.09565 -0.00000 -0.00000 0.00005 0.00005 -1.09560 D20 -3.11289 -0.00000 -0.00000 0.00005 0.00004 -3.11285 D21 -3.14104 0.00000 -0.00001 0.00002 0.00001 -3.14104 D22 -1.01166 0.00000 -0.00001 0.00002 0.00001 -1.01165 D23 1.01105 -0.00000 -0.00001 0.00002 0.00000 1.01106 D24 -1.04507 0.00000 -0.00001 0.00002 0.00001 -1.04506 D25 1.08431 0.00000 -0.00001 0.00002 0.00001 1.08432 D26 3.10702 -0.00000 -0.00001 0.00002 0.00001 3.10703 D27 1.04594 0.00000 -0.00001 0.00002 0.00001 1.04595 D28 -3.10786 0.00000 -0.00002 0.00002 0.00001 -3.10785 D29 -1.08515 -0.00000 -0.00001 0.00002 0.00001 -1.08514 D30 3.14025 0.00000 -0.00001 0.00002 0.00001 3.14026 D31 -1.02515 0.00000 -0.00002 0.00004 0.00002 -1.02514 D32 1.02406 -0.00000 -0.00001 0.00002 0.00001 1.02407 D33 1.01148 0.00000 -0.00001 0.00002 0.00001 1.01149 D34 3.12927 0.00000 -0.00002 0.00004 0.00002 3.12929 D35 -1.10471 -0.00000 -0.00001 0.00002 0.00001 -1.10470 D36 -1.01322 0.00000 -0.00001 0.00002 0.00001 -1.01321 D37 1.10456 0.00000 -0.00002 0.00004 0.00002 1.10458 D38 -3.12941 -0.00000 -0.00001 0.00002 0.00001 -3.12940 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-7.490384D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.695544 -0.806865 3.023658 2 6 0 -0.030491 -0.558416 2.051274 3 8 0 1.304638 -0.893611 2.007448 4 6 0 2.270293 0.171425 2.014933 5 6 0 6.171403 -0.030000 2.192668 6 6 0 4.775187 0.596015 2.113901 7 6 0 3.655988 -0.453179 2.091312 8 6 0 -0.573110 0.054743 0.777785 9 1 0 -1.636232 0.268773 0.894639 10 1 0 -0.042523 0.979211 0.524752 11 1 0 -0.422637 -0.641488 -0.054902 12 1 0 2.087585 0.818138 2.884204 13 1 0 2.175271 0.784824 1.106580 14 1 0 3.785355 -1.124334 1.232146 15 1 0 3.705791 -1.079600 2.990686 16 1 0 4.628409 1.269356 2.970094 17 1 0 4.707446 1.224966 1.214835 18 1 0 6.951410 0.739225 2.207986 19 1 0 6.282171 -0.636756 3.099302 20 1 0 6.361974 -0.682425 1.332032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203974 0.000000 3 O 2.245203 1.377261 0.000000 4 C 3.281885 2.414042 1.437653 0.000000 5 C 6.960534 6.225970 4.946264 3.910348 0.000000 6 C 5.720544 4.942790 3.778230 2.542550 1.532162 7 C 4.464324 3.688198 2.393712 1.521878 2.552777 8 C 2.408590 1.513993 2.436675 3.103078 6.891845 9 H 2.564101 2.144866 3.352342 4.065154 7.920436 10 H 3.140229 2.166728 2.742389 2.867452 6.512551 11 H 3.095054 2.143981 2.701913 3.492409 6.993343 12 H 3.225816 2.659872 2.076486 1.098751 4.227899 13 H 3.801348 2.749933 2.094448 1.100179 4.220497 14 H 4.836193 3.943592 2.609268 2.141765 2.795245 15 H 4.409900 3.887664 2.601323 2.139582 2.796022 16 H 5.714721 5.088254 4.080755 2.771010 2.161839 17 H 6.049172 5.131094 4.086038 2.773052 2.162005 18 H 7.844209 7.103194 5.881530 4.719377 1.095606 19 H 6.980198 6.399547 5.102347 4.233695 1.096543 20 H 7.258487 6.433995 5.106606 4.235240 1.096662 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.539175 4.457421 0.000000 9 H 6.534522 5.473648 1.090730 0.000000 10 H 5.087491 4.264368 1.095532 1.783661 0.000000 11 H 5.766497 4.612686 1.095785 1.789697 1.762711 12 H 2.804623 2.169058 3.478372 4.257579 3.182816 13 H 2.794620 2.166765 2.862643 3.852114 2.301070 14 H 2.171833 1.097885 4.537938 5.607875 4.424698 15 H 2.172567 1.097159 4.949005 5.894805 4.936536 16 H 1.099090 2.164483 5.773846 6.674909 5.280292 17 H 1.099312 2.165628 5.426297 6.423323 4.806123 18 H 2.182959 3.506458 7.689758 8.700218 7.197636 19 H 2.182141 2.818968 7.270659 8.269318 7.017222 20 H 2.182572 2.819826 6.996141 8.066435 6.665607 11 12 13 14 15 11 H 0.000000 12 H 4.131594 0.000000 13 H 3.183164 1.780097 0.000000 14 H 4.426830 3.063481 2.500604 0.000000 15 H 5.148928 2.496265 3.060788 1.760908 0.000000 16 H 6.189910 2.582008 3.118547 3.075866 2.523736 17 H 5.604787 3.133045 2.572421 2.523839 3.077009 18 H 7.836045 4.911241 4.901701 3.801187 3.801945 19 H 7.409688 4.444945 4.781051 3.155645 2.616418 20 H 6.925042 4.788666 4.442086 2.616147 3.156610 16 17 18 19 20 16 H 0.000000 17 H 1.757598 0.000000 18 H 2.501635 2.501533 0.000000 19 H 2.526833 3.081717 1.770775 0.000000 20 H 3.081872 2.527714 1.770824 1.769659 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4217802 0.7002472 0.6660253 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3117345929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000048 -0.000328 0.000029 Rot= 1.000000 0.000091 0.000006 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314400419 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000586602 -0.002204703 -0.000965694 2 6 0.000823996 0.003218004 0.000403104 3 8 -0.000185746 -0.001074980 0.002580639 4 6 -0.000049178 0.000060019 -0.002019750 5 6 0.000000684 -0.000000414 0.000000277 6 6 -0.000000320 -0.000000135 0.000000329 7 6 -0.000001831 0.000000959 -0.000000080 8 6 -0.000001575 0.000001537 -0.000000018 9 1 -0.000000034 -0.000000106 -0.000000081 10 1 0.000000161 -0.000000213 -0.000000332 11 1 0.000000288 0.000000269 -0.000000409 12 1 -0.000000335 -0.000000476 0.000000102 13 1 0.000000374 0.000000266 0.000000345 14 1 0.000000277 -0.000000004 -0.000000155 15 1 0.000000345 -0.000000540 -0.000000091 16 1 -0.000000135 -0.000000075 0.000000433 17 1 0.000000105 0.000000415 0.000000531 18 1 -0.000000086 -0.000000059 0.000000547 19 1 -0.000000273 -0.000000119 0.000000114 20 1 -0.000000116 0.000000356 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218004 RMS 0.000698446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002992415 RMS 0.000399094 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.03D-09 DEPred=-7.49D-09 R= 8.05D-01 Trust test= 8.05D-01 RLast= 2.72D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00050 0.00192 0.00232 0.00249 0.00292 Eigenvalues --- 0.03551 0.03736 0.04018 0.04158 0.04622 Eigenvalues --- 0.05182 0.05420 0.05470 0.05761 0.06147 Eigenvalues --- 0.06539 0.07959 0.08284 0.10723 0.11157 Eigenvalues --- 0.12809 0.13842 0.14348 0.14513 0.15000 Eigenvalues --- 0.15447 0.15972 0.16595 0.17335 0.17775 Eigenvalues --- 0.20906 0.23544 0.24340 0.26191 0.29079 Eigenvalues --- 0.29520 0.31487 0.33136 0.33923 0.34173 Eigenvalues --- 0.34445 0.34545 0.34738 0.34801 0.34839 Eigenvalues --- 0.34890 0.34994 0.35051 0.35443 0.35576 Eigenvalues --- 0.37083 0.44341 0.900161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.45672470D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.93633 0.07617 -0.01250 0.00000 Iteration 1 RMS(Cart)= 0.00006905 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27518 -0.00000 -0.00000 -0.00000 -0.00000 2.27518 R2 2.60265 0.00000 0.00000 -0.00000 -0.00000 2.60264 R3 2.86103 0.00000 -0.00000 0.00000 0.00000 2.86103 R4 2.71677 0.00000 -0.00000 0.00000 0.00000 2.71677 R5 2.87593 -0.00000 0.00000 -0.00001 -0.00000 2.87593 R6 2.07634 -0.00000 -0.00000 -0.00000 -0.00000 2.07634 R7 2.07904 -0.00000 0.00000 -0.00000 -0.00000 2.07904 R8 2.89537 0.00000 -0.00000 0.00000 0.00000 2.89537 R9 2.07039 -0.00000 -0.00000 -0.00000 -0.00000 2.07039 R10 2.07217 -0.00000 0.00000 -0.00000 -0.00000 2.07217 R11 2.07239 -0.00000 0.00000 -0.00000 -0.00000 2.07239 R12 2.89931 0.00000 0.00000 0.00000 0.00000 2.89931 R13 2.07698 0.00000 -0.00000 0.00000 0.00000 2.07698 R14 2.07740 0.00000 -0.00000 0.00000 0.00000 2.07740 R15 2.07470 0.00000 -0.00000 0.00000 0.00000 2.07470 R16 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R17 2.06118 0.00000 -0.00000 0.00000 -0.00000 2.06118 R18 2.07025 -0.00000 -0.00000 -0.00000 -0.00000 2.07025 R19 2.07073 0.00000 0.00000 0.00000 0.00000 2.07074 A1 2.10710 0.00005 -0.00000 0.00001 0.00000 2.10710 A2 2.17116 -0.00009 0.00001 -0.00002 -0.00001 2.17115 A3 2.00340 -0.00002 -0.00001 0.00001 0.00000 2.00341 A4 2.06085 0.00000 0.00001 -0.00000 0.00001 2.06086 A5 1.88368 0.00000 -0.00000 0.00000 0.00000 1.88368 A6 1.90547 -0.00000 0.00000 -0.00001 -0.00000 1.90547 A7 1.92914 0.00000 -0.00000 0.00000 0.00000 1.92915 A8 1.93186 0.00000 0.00000 0.00000 0.00000 1.93186 A9 1.92720 -0.00000 -0.00000 0.00000 -0.00000 1.92720 A10 1.88670 0.00000 -0.00000 0.00000 -0.00000 1.88670 A11 1.94188 0.00000 -0.00000 0.00000 0.00000 1.94188 A12 1.93975 -0.00000 0.00000 -0.00000 -0.00000 1.93975 A13 1.94023 -0.00000 0.00000 -0.00000 -0.00000 1.94022 A14 1.88075 0.00000 -0.00000 0.00000 0.00000 1.88076 A15 1.88068 0.00000 -0.00000 0.00000 0.00000 1.88068 A16 1.87771 0.00000 -0.00000 0.00000 0.00000 1.87771 A17 1.96720 -0.00000 -0.00000 -0.00000 -0.00000 1.96719 A18 1.90918 0.00000 -0.00000 0.00000 0.00000 1.90918 A19 1.90918 0.00000 0.00000 -0.00000 -0.00000 1.90918 A20 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A21 1.91161 0.00000 -0.00000 0.00000 0.00000 1.91162 A22 1.85289 -0.00000 0.00000 -0.00000 -0.00000 1.85289 A23 1.96522 0.00000 -0.00000 0.00000 0.00000 1.96522 A24 1.89537 0.00000 0.00000 0.00000 0.00000 1.89538 A25 1.89315 0.00000 -0.00000 0.00000 0.00000 1.89315 A26 1.92156 -0.00000 0.00000 -0.00000 -0.00000 1.92156 A27 1.92331 -0.00000 -0.00000 -0.00000 -0.00000 1.92331 A28 1.86201 -0.00000 -0.00000 -0.00000 -0.00000 1.86201 A29 1.91632 -0.00000 0.00000 -0.00001 -0.00000 1.91631 A30 1.94170 0.00000 0.00001 0.00000 0.00002 1.94171 A31 1.90991 -0.00000 -0.00002 -0.00000 -0.00002 1.90989 A32 1.90839 0.00000 0.00001 0.00001 0.00002 1.90841 A33 1.91764 0.00000 -0.00001 -0.00000 -0.00001 1.91763 A34 1.86935 -0.00000 -0.00001 0.00000 -0.00001 1.86935 D1 -1.94779 -0.00299 0.00000 0.00000 -0.00000 -1.94779 D2 1.25045 -0.00185 0.00002 0.00000 0.00002 1.25047 D3 0.03895 0.00059 0.00019 -0.00000 0.00019 0.03914 D4 2.15390 0.00059 0.00022 0.00000 0.00022 2.15412 D5 -2.06711 0.00059 0.00021 0.00000 0.00021 -2.06690 D6 3.12153 -0.00059 0.00017 -0.00001 0.00016 3.12170 D7 -1.04670 -0.00059 0.00020 -0.00000 0.00020 -1.04651 D8 1.01547 -0.00059 0.00018 0.00000 0.00019 1.01565 D9 3.05165 -0.00000 0.00001 -0.00000 0.00000 3.05165 D10 0.95077 -0.00000 0.00000 -0.00000 0.00000 0.95077 D11 -1.12236 -0.00000 0.00000 -0.00000 0.00000 -1.12236 D12 -3.13576 0.00000 0.00000 0.00001 0.00001 -3.13575 D13 1.01478 0.00000 0.00000 0.00001 0.00001 1.01479 D14 -1.00246 0.00000 0.00000 0.00001 0.00001 -1.00246 D15 -1.05153 -0.00000 0.00001 0.00000 0.00001 -1.05152 D16 3.09902 -0.00000 0.00001 -0.00000 0.00001 3.09902 D17 1.08177 -0.00000 0.00001 -0.00000 0.00001 1.08178 D18 1.03704 -0.00000 0.00000 0.00000 0.00001 1.03704 D19 -1.09560 -0.00000 0.00000 0.00000 0.00000 -1.09560 D20 -3.11285 -0.00000 0.00000 0.00000 0.00000 -3.11284 D21 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14103 D22 -1.01165 0.00000 -0.00000 0.00000 0.00000 -1.01165 D23 1.01106 -0.00000 -0.00000 0.00000 0.00000 1.01106 D24 -1.04506 0.00000 -0.00000 0.00000 0.00000 -1.04506 D25 1.08432 0.00000 -0.00000 0.00000 0.00000 1.08432 D26 3.10703 -0.00000 -0.00000 0.00000 0.00000 3.10703 D27 1.04595 0.00000 -0.00000 0.00000 0.00000 1.04595 D28 -3.10785 0.00000 -0.00000 0.00000 0.00000 -3.10785 D29 -1.08514 -0.00000 0.00000 0.00000 0.00000 -1.08514 D30 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 D31 -1.02514 0.00000 -0.00000 0.00001 0.00001 -1.02513 D32 1.02407 -0.00000 -0.00000 0.00000 0.00000 1.02407 D33 1.01149 0.00000 -0.00000 0.00000 0.00000 1.01150 D34 3.12929 0.00000 -0.00000 0.00001 0.00001 3.12929 D35 -1.10470 -0.00000 -0.00000 0.00000 0.00000 -1.10470 D36 -1.01321 0.00000 -0.00000 0.00000 0.00000 -1.01321 D37 1.10458 0.00000 -0.00000 0.00001 0.00001 1.10459 D38 -3.12940 -0.00000 -0.00000 0.00000 0.00000 -3.12940 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.608047D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.204 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3773 -DE/DX = 0.0 ! ! R3 R(2,8) 1.514 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4377 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5219 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1002 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0965 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7279 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.3986 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 114.7866 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0783 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.9268 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1754 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.5317 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.6874 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4203 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0999 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2615 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1396 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1668 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7593 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7551 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5849 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.712 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3878 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3879 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.451 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5275 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1626 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5988 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.5969 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4694 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0971 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1977 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6852 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.7968 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.2509 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.4296 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.3427 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8727 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.1061 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -111.6 -DE/DX = -0.003 ! ! D2 D(8,2,3,4) 71.6455 -DE/DX = -0.0019 ! ! D3 D(1,2,8,9) 2.2319 -DE/DX = 0.0006 ! ! D4 D(1,2,8,10) 123.4095 -DE/DX = 0.0006 ! ! D5 D(1,2,8,11) -118.4367 -DE/DX = 0.0006 ! ! D6 D(3,2,8,9) 178.8506 -DE/DX = -0.0006 ! ! D7 D(3,2,8,10) -59.9717 -DE/DX = -0.0006 ! ! D8 D(3,2,8,11) 58.182 -DE/DX = -0.0006 ! ! D9 D(2,3,4,7) 174.8468 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 54.4751 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -64.3067 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.666 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.1427 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.4369 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.248 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5607 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.9811 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.4179 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.7734 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.353 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9681 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9632 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9293 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8777 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1271 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0196 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9286 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0666 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.174 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9234 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.736 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6747 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9542 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2949 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2945 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0527 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.2879 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01463875 RMS(Int)= 0.00407471 Iteration 2 RMS(Cart)= 0.00015237 RMS(Int)= 0.00407282 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00407282 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407282 Iteration 1 RMS(Cart)= 0.00559763 RMS(Int)= 0.00155802 Iteration 2 RMS(Cart)= 0.00214126 RMS(Int)= 0.00173230 Iteration 3 RMS(Cart)= 0.00081923 RMS(Int)= 0.00187711 Iteration 4 RMS(Cart)= 0.00031346 RMS(Int)= 0.00194112 Iteration 5 RMS(Cart)= 0.00011994 RMS(Int)= 0.00196671 Iteration 6 RMS(Cart)= 0.00004590 RMS(Int)= 0.00197665 Iteration 7 RMS(Cart)= 0.00001756 RMS(Int)= 0.00198048 Iteration 8 RMS(Cart)= 0.00000672 RMS(Int)= 0.00198195 Iteration 9 RMS(Cart)= 0.00000257 RMS(Int)= 0.00198251 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.677328 -0.754041 3.040746 2 6 0 -0.028851 -0.548631 2.047265 3 8 0 1.305692 -0.885235 1.996856 4 6 0 2.273103 0.177967 2.021062 5 6 0 6.174013 -0.032717 2.192313 6 6 0 4.778766 0.596793 2.124980 7 6 0 3.657827 -0.450071 2.086043 8 6 0 -0.584832 0.037537 0.766823 9 1 0 -1.643663 0.266212 0.894494 10 1 0 -0.048455 0.949295 0.481760 11 1 0 -0.454876 -0.681532 -0.049802 12 1 0 2.092138 0.810606 2.901001 13 1 0 2.178378 0.806377 1.122985 14 1 0 3.785423 -1.107223 1.215846 15 1 0 3.707307 -1.091284 2.974963 16 1 0 4.633766 1.256205 2.992257 17 1 0 4.711356 1.240563 1.236428 18 1 0 6.955296 0.734883 2.219652 19 1 0 6.284490 -0.654490 3.088762 20 1 0 6.362835 -0.671213 1.320901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204044 0.000000 3 O 2.244835 1.377261 0.000000 4 C 3.257828 2.414048 1.437661 0.000000 5 C 6.941255 6.225972 4.946266 3.910347 0.000000 6 C 5.694940 4.942794 3.778236 2.542550 1.532166 7 C 4.449430 3.688199 2.393713 1.521878 2.552777 8 C 2.409539 1.514015 2.436918 3.124201 6.907890 9 H 2.565368 2.144870 3.352570 4.076518 7.930306 10 H 3.137713 2.166788 2.737650 2.890333 6.527591 11 H 3.099392 2.144027 2.707380 3.531160 7.027817 12 H 3.183959 2.659884 2.076500 1.098760 4.227900 13 H 3.777270 2.749945 2.094464 1.100188 4.220503 14 H 4.834371 3.943598 2.609276 2.141774 2.795248 15 H 4.398078 3.887670 2.601328 2.139595 2.796022 16 H 5.679011 5.088265 4.080767 2.771018 2.161850 17 H 6.022618 5.131105 4.086052 2.773056 2.162018 18 H 7.819722 7.103199 5.881535 4.719377 1.095610 19 H 6.962696 6.399547 5.102346 4.233698 1.096553 20 H 7.247664 6.433994 5.106606 4.235238 1.096671 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.561074 4.469705 0.000000 9 H 6.547593 5.480752 1.090740 0.000000 10 H 5.111407 4.274163 1.095566 1.783716 0.000000 11 H 5.809888 4.640015 1.095822 1.789729 1.762764 12 H 2.804620 2.169065 3.509775 4.275353 3.233280 13 H 2.794627 2.166774 2.890207 3.866779 2.321718 14 H 2.171848 1.097895 4.539959 5.609328 4.412116 15 H 2.172578 1.097169 4.957074 5.899494 4.948310 16 H 1.099099 2.164499 5.802713 6.692295 5.321651 17 H 1.099322 2.165643 5.451368 6.438366 4.828059 18 H 2.182960 3.506461 7.710418 8.713082 7.219332 19 H 2.182153 2.818970 7.284085 8.277568 7.033831 20 H 2.182580 2.819826 7.005670 8.072460 6.665946 11 12 13 14 15 11 H 0.000000 12 H 4.173847 0.000000 13 H 3.243968 1.780112 0.000000 14 H 4.445584 3.063499 2.500616 0.000000 15 H 5.161480 2.496282 3.060811 1.760922 0.000000 16 H 6.237245 2.582007 3.118566 3.075892 2.523753 17 H 5.660282 3.133045 2.572424 2.523861 3.077032 18 H 7.878281 4.911240 4.901708 3.801194 3.801948 19 H 7.434405 4.444950 4.781064 3.155649 2.616412 20 H 6.954144 4.788670 4.442086 2.616142 3.156613 16 17 18 19 20 16 H 0.000000 17 H 1.757612 0.000000 18 H 2.501639 2.501541 0.000000 19 H 2.526848 3.081739 1.770788 0.000000 20 H 3.081891 2.527727 1.770839 1.769675 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4098548 0.6999959 0.6669005 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2936323083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.006049 -0.011070 -0.003644 Rot= 0.999989 0.004593 0.000128 0.001321 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314094479 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001280168 -0.002841348 -0.001324210 2 6 0.001599281 0.006260375 0.002096083 3 8 0.000168684 -0.001988295 0.000935993 4 6 -0.000231116 -0.000021881 -0.001405510 5 6 0.000000237 -0.000002684 -0.000003199 6 6 -0.000010237 0.000013305 0.000011975 7 6 0.000007112 -0.000015631 -0.000051789 8 6 -0.000224794 -0.001402095 -0.000205148 9 1 -0.000046312 -0.000047678 -0.000048597 10 1 0.000303812 -0.000108594 0.000241530 11 1 -0.000050466 0.000131847 -0.000156133 12 1 -0.000073807 -0.000005316 0.000009619 13 1 -0.000162969 0.000016163 -0.000104462 14 1 0.000012607 0.000003751 0.000005284 15 1 -0.000013981 0.000016813 0.000004379 16 1 -0.000001985 -0.000009568 -0.000010904 17 1 0.000003693 -0.000002225 0.000004949 18 1 0.000000546 -0.000001816 0.000000624 19 1 -0.000001094 0.000003273 -0.000003325 20 1 0.000000958 0.000001602 0.000002841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006260375 RMS 0.001055273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009874 RMS 0.000490404 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00051 0.00192 0.00232 0.00249 0.00292 Eigenvalues --- 0.03551 0.03736 0.04018 0.04158 0.04622 Eigenvalues --- 0.05182 0.05420 0.05470 0.05761 0.06147 Eigenvalues --- 0.06538 0.07959 0.08284 0.10723 0.11157 Eigenvalues --- 0.12808 0.13842 0.14346 0.14513 0.15000 Eigenvalues --- 0.15448 0.15972 0.16595 0.17337 0.17775 Eigenvalues --- 0.20905 0.23542 0.24342 0.26196 0.29080 Eigenvalues --- 0.29519 0.31487 0.33135 0.33930 0.34174 Eigenvalues --- 0.34445 0.34545 0.34738 0.34801 0.34839 Eigenvalues --- 0.34890 0.34994 0.35051 0.35451 0.35577 Eigenvalues --- 0.37079 0.44344 0.900161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22691494D-04 EMin= 5.05067962D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04595939 RMS(Int)= 0.00133430 Iteration 2 RMS(Cart)= 0.00152049 RMS(Int)= 0.00004334 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00004331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004331 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27531 0.00008 0.00000 -0.00046 -0.00046 2.27485 R2 2.60265 0.00022 0.00000 0.00232 0.00232 2.60496 R3 2.86107 -0.00041 0.00000 -0.00110 -0.00110 2.85997 R4 2.71679 -0.00034 0.00000 -0.00065 -0.00065 2.71613 R5 2.87593 -0.00001 0.00000 -0.00006 -0.00006 2.87588 R6 2.07636 0.00002 0.00000 0.00005 0.00005 2.07641 R7 2.07905 0.00011 0.00000 0.00033 0.00033 2.07939 R8 2.89537 0.00000 0.00000 -0.00005 -0.00005 2.89532 R9 2.07040 -0.00000 0.00000 -0.00000 -0.00000 2.07040 R10 2.07218 -0.00001 0.00000 -0.00000 -0.00000 2.07218 R11 2.07241 -0.00000 0.00000 0.00001 0.00001 2.07241 R12 2.89932 -0.00000 0.00000 -0.00000 -0.00000 2.89932 R13 2.07700 -0.00001 0.00000 -0.00008 -0.00008 2.07692 R14 2.07742 -0.00001 0.00000 -0.00001 -0.00001 2.07741 R15 2.07472 -0.00001 0.00000 -0.00001 -0.00001 2.07471 R16 2.07335 -0.00001 0.00000 0.00006 0.00006 2.07341 R17 2.06120 0.00003 0.00000 0.00008 0.00008 2.06128 R18 2.07032 -0.00000 0.00000 -0.00066 -0.00066 2.06966 R19 2.07080 0.00002 0.00000 0.00059 0.00059 2.07140 A1 2.10643 0.00115 0.00000 0.00403 0.00379 2.11021 A2 2.17256 -0.00021 0.00000 0.00046 0.00023 2.17278 A3 2.00369 -0.00101 0.00000 -0.00568 -0.00591 1.99778 A4 2.06085 -0.00104 0.00000 -0.00455 -0.00455 2.05631 A5 1.88367 0.00015 0.00000 0.00135 0.00135 1.88502 A6 1.90547 -0.00008 0.00000 -0.00063 -0.00063 1.90484 A7 1.92915 -0.00017 0.00000 -0.00085 -0.00085 1.92829 A8 1.93186 0.00004 0.00000 0.00059 0.00059 1.93245 A9 1.92720 0.00007 0.00000 0.00033 0.00033 1.92753 A10 1.88670 -0.00001 0.00000 -0.00081 -0.00081 1.88589 A11 1.94187 0.00000 0.00000 -0.00000 -0.00000 1.94187 A12 1.93975 -0.00000 0.00000 0.00003 0.00003 1.93978 A13 1.94022 0.00000 0.00000 0.00005 0.00005 1.94027 A14 1.88076 -0.00000 0.00000 -0.00003 -0.00003 1.88072 A15 1.88069 -0.00000 0.00000 -0.00004 -0.00004 1.88065 A16 1.87771 -0.00000 0.00000 -0.00001 -0.00001 1.87770 A17 1.96719 0.00000 0.00000 0.00014 0.00014 1.96732 A18 1.90918 0.00000 0.00000 0.00008 0.00008 1.90926 A19 1.90918 -0.00000 0.00000 -0.00005 -0.00005 1.90914 A20 1.91029 -0.00000 0.00000 -0.00011 -0.00011 1.91018 A21 1.91162 0.00000 0.00000 -0.00006 -0.00006 1.91156 A22 1.85289 0.00000 0.00000 -0.00002 -0.00002 1.85287 A23 1.96521 -0.00001 0.00000 -0.00015 -0.00015 1.96506 A24 1.89538 0.00002 0.00000 0.00045 0.00045 1.89582 A25 1.89315 -0.00001 0.00000 -0.00016 -0.00016 1.89299 A26 1.92156 -0.00000 0.00000 0.00008 0.00008 1.92164 A27 1.92331 0.00001 0.00000 -0.00030 -0.00030 1.92301 A28 1.86201 0.00000 0.00000 0.00011 0.00011 1.86212 A29 1.91628 0.00013 0.00000 0.00277 0.00275 1.91903 A30 1.94172 -0.00065 0.00000 0.00382 0.00381 1.94553 A31 1.90991 0.00037 0.00000 -0.00661 -0.00661 1.90329 A32 1.90842 0.00024 0.00000 0.00493 0.00491 1.91333 A33 1.91763 -0.00012 0.00000 -0.00354 -0.00355 1.91408 A34 1.86935 0.00002 0.00000 -0.00158 -0.00157 1.86777 D1 -1.88496 -0.00301 0.00000 0.00000 0.00000 -1.88496 D2 1.28939 -0.00083 0.00000 0.03849 0.03853 1.32792 D3 0.02671 0.00120 0.00000 0.09000 0.08997 0.11667 D4 2.14168 0.00116 0.00000 0.10057 0.10056 2.24224 D5 -2.07933 0.00103 0.00000 0.09678 0.09676 -1.98256 D6 3.13413 -0.00105 0.00000 0.04991 0.04992 -3.09913 D7 -1.03408 -0.00108 0.00000 0.06048 0.06051 -0.97356 D8 1.02810 -0.00122 0.00000 0.05670 0.05672 1.08482 D9 3.05165 0.00004 0.00000 0.03954 0.03954 3.09119 D10 0.95077 -0.00005 0.00000 0.03839 0.03839 0.98916 D11 -1.12236 0.00012 0.00000 0.04028 0.04028 -1.08208 D12 -3.13575 -0.00003 0.00000 0.00257 0.00257 -3.13318 D13 1.01479 -0.00003 0.00000 0.00226 0.00226 1.01705 D14 -1.00246 -0.00003 0.00000 0.00197 0.00197 -1.00048 D15 -1.05152 -0.00001 0.00000 0.00298 0.00298 -1.04854 D16 3.09902 -0.00001 0.00000 0.00267 0.00267 3.10169 D17 1.08178 -0.00002 0.00000 0.00238 0.00238 1.08416 D18 1.03705 0.00004 0.00000 0.00257 0.00257 1.03961 D19 -1.09560 0.00004 0.00000 0.00226 0.00226 -1.09334 D20 -3.11284 0.00004 0.00000 0.00197 0.00197 -3.11087 D21 -3.14103 0.00000 0.00000 -0.00024 -0.00024 -3.14127 D22 -1.01165 -0.00000 0.00000 -0.00023 -0.00023 -1.01187 D23 1.01106 -0.00000 0.00000 -0.00023 -0.00023 1.01083 D24 -1.04506 0.00000 0.00000 -0.00026 -0.00026 -1.04533 D25 1.08432 -0.00000 0.00000 -0.00025 -0.00025 1.08407 D26 3.10703 -0.00000 0.00000 -0.00025 -0.00025 3.10678 D27 1.04595 0.00000 0.00000 -0.00023 -0.00023 1.04573 D28 -3.10785 -0.00000 0.00000 -0.00021 -0.00021 -3.10806 D29 -1.08514 -0.00000 0.00000 -0.00021 -0.00021 -1.08535 D30 3.14026 -0.00001 0.00000 -0.00059 -0.00059 3.13967 D31 -1.02513 0.00000 0.00000 -0.00007 -0.00007 -1.02520 D32 1.02407 0.00001 0.00000 -0.00007 -0.00007 1.02400 D33 1.01150 -0.00001 0.00000 -0.00071 -0.00071 1.01078 D34 3.12929 0.00000 0.00000 -0.00019 -0.00019 3.12910 D35 -1.10469 0.00001 0.00000 -0.00019 -0.00019 -1.10488 D36 -1.01321 -0.00001 0.00000 -0.00060 -0.00060 -1.01381 D37 1.10459 0.00000 0.00000 -0.00007 -0.00007 1.10451 D38 -3.12940 0.00001 0.00000 -0.00007 -0.00007 -3.12947 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.165882 0.001800 NO RMS Displacement 0.045966 0.001200 NO Predicted change in Energy=-6.392228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.702430 -0.717532 3.035084 2 6 0 -0.034480 -0.521650 2.052940 3 8 0 1.298804 -0.870423 2.022302 4 6 0 2.270098 0.188416 2.058668 5 6 0 6.172435 -0.033463 2.171985 6 6 0 4.777671 0.599820 2.139849 7 6 0 3.654152 -0.443700 2.087788 8 6 0 -0.571692 0.016805 0.744526 9 1 0 -1.616064 0.308521 0.862832 10 1 0 0.012351 0.874426 0.393979 11 1 0 -0.490730 -0.761648 -0.022919 12 1 0 2.103007 0.799896 2.956168 13 1 0 2.163357 0.839267 1.177870 14 1 0 3.768843 -1.077610 1.198761 15 1 0 3.714278 -1.108388 2.958665 16 1 0 4.645273 1.236094 3.026162 17 1 0 4.699891 1.267151 1.269723 18 1 0 6.955500 0.731900 2.209236 19 1 0 6.293591 -0.678903 3.050138 20 1 0 6.348528 -0.648977 1.281576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203799 0.000000 3 O 2.248119 1.378487 0.000000 4 C 3.257308 2.411494 1.437315 0.000000 5 C 6.962519 6.227222 4.947241 3.910282 0.000000 6 C 5.706871 4.941866 3.778617 2.542394 1.532138 7 C 4.466784 3.689619 2.394586 1.521849 2.552868 8 C 2.408941 1.513433 2.432826 3.135632 6.893723 9 H 2.570251 2.146381 3.351229 4.067764 7.905160 10 H 3.165545 2.168726 2.711253 2.887771 6.475508 11 H 3.065640 2.138915 2.719778 3.585777 7.053058 12 H 3.190500 2.670421 2.075768 1.098788 4.227254 13 H 3.753079 2.729162 2.093694 1.100365 4.221686 14 H 4.847063 3.937509 2.611942 2.142078 2.795472 15 H 4.434628 3.900998 2.601523 2.139475 2.795866 16 H 5.693388 5.092829 4.079707 2.770403 2.161855 17 H 6.020012 5.121280 4.086930 2.773085 2.161958 18 H 7.837523 7.103213 5.882227 4.719220 1.095609 19 H 6.996144 6.408090 5.103041 4.233646 1.096551 20 H 7.266052 6.430708 5.108564 4.235409 1.096675 6 7 8 9 10 6 C 0.000000 7 C 1.534256 0.000000 8 C 5.559004 4.458046 0.000000 9 H 6.526521 5.462740 1.090783 0.000000 10 H 5.082494 4.227193 1.095219 1.786563 0.000000 11 H 5.855528 4.662212 1.096137 1.787791 1.761713 12 H 2.803612 2.169485 3.557894 4.295927 3.307750 13 H 2.795957 2.167123 2.888724 3.829486 2.289661 14 H 2.171901 1.097891 4.499368 5.570586 4.309217 15 H 2.172381 1.097202 4.953586 5.900229 4.920715 16 H 1.099057 2.164389 5.823166 6.689150 5.340708 17 H 1.099318 2.165598 5.443233 6.401236 4.784788 18 H 2.182933 3.506521 7.701647 8.686988 7.177938 19 H 2.182148 2.819234 7.275436 8.265710 6.994426 20 H 2.182594 2.819890 6.972886 8.032862 6.576908 11 12 13 14 15 11 H 0.000000 12 H 4.247452 0.000000 13 H 3.324004 1.779757 0.000000 14 H 4.442554 3.064069 2.500487 0.000000 15 H 5.166446 2.497549 3.061037 1.761019 0.000000 16 H 6.298126 2.580366 3.119866 3.075834 2.523471 17 H 5.720970 3.131491 2.574010 2.523845 3.076873 18 H 7.915778 4.910114 4.903048 3.801338 3.801818 19 H 7.448325 4.444848 4.782161 3.156093 2.616425 20 H 6.963465 4.788313 4.443116 2.616364 3.156415 16 17 18 19 20 16 H 0.000000 17 H 1.757563 0.000000 18 H 2.501745 2.501389 0.000000 19 H 2.526805 3.081702 1.770764 0.000000 20 H 3.081908 2.527784 1.770817 1.769668 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4244947 0.6987870 0.6666058 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2393074929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000735 -0.010716 -0.002497 Rot= 0.999988 0.004742 0.000688 0.001303 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314155331 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000398519 -0.001330723 -0.000505158 2 6 0.000586492 0.001904404 0.000117772 3 8 -0.000143787 -0.000698003 0.001615087 4 6 -0.000013513 0.000040694 -0.001205775 5 6 0.000012366 -0.000006594 -0.000001078 6 6 -0.000008714 0.000001849 0.000000616 7 6 -0.000013892 0.000008496 -0.000014264 8 6 0.000029288 0.000033256 -0.000005259 9 1 -0.000022128 0.000011142 -0.000026150 10 1 0.000046530 0.000013243 0.000047647 11 1 -0.000016746 -0.000009998 0.000015802 12 1 0.000006709 0.000014600 -0.000019789 13 1 -0.000065485 0.000020319 -0.000029401 14 1 0.000003103 0.000000254 0.000001894 15 1 0.000001209 -0.000004640 0.000001511 16 1 -0.000000723 -0.000000070 0.000001123 17 1 -0.000000046 0.000001120 0.000003006 18 1 0.000000615 -0.000000973 0.000001173 19 1 -0.000002491 0.000000181 0.000000188 20 1 -0.000000269 0.000001443 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904404 RMS 0.000423421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862604 RMS 0.000251267 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.09D-05 DEPred=-6.39D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.1852D+00 6.2445D-01 Trust test= 9.52D-01 RLast= 2.08D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00190 0.00232 0.00249 0.00292 Eigenvalues --- 0.03553 0.03942 0.04019 0.04159 0.04622 Eigenvalues --- 0.05178 0.05419 0.05470 0.05739 0.06164 Eigenvalues --- 0.06538 0.07959 0.08284 0.10727 0.11161 Eigenvalues --- 0.12809 0.13845 0.14308 0.14513 0.14998 Eigenvalues --- 0.15404 0.15916 0.16595 0.17093 0.17770 Eigenvalues --- 0.20905 0.23541 0.24281 0.25992 0.29067 Eigenvalues --- 0.29516 0.31486 0.33100 0.33839 0.34155 Eigenvalues --- 0.34448 0.34534 0.34737 0.34802 0.34839 Eigenvalues --- 0.34892 0.34992 0.35050 0.35336 0.35569 Eigenvalues --- 0.37063 0.44242 0.900091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10918939D-06 EMin= 5.37187735D-04 Quartic linear search produced a step of -0.01458. Iteration 1 RMS(Cart)= 0.00413854 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27485 0.00003 0.00001 0.00001 0.00002 2.27487 R2 2.60496 -0.00007 -0.00003 -0.00000 -0.00004 2.60493 R3 2.85997 -0.00003 0.00002 0.00001 0.00003 2.86000 R4 2.71613 -0.00003 0.00001 -0.00002 -0.00002 2.71612 R5 2.87588 -0.00001 0.00000 -0.00007 -0.00007 2.87581 R6 2.07641 -0.00001 -0.00000 -0.00002 -0.00002 2.07639 R7 2.07939 0.00004 -0.00000 0.00008 0.00007 2.07946 R8 2.89532 0.00001 0.00000 0.00003 0.00003 2.89535 R9 2.07040 -0.00000 0.00000 -0.00000 -0.00000 2.07040 R10 2.07218 -0.00000 0.00000 -0.00000 -0.00000 2.07218 R11 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 R12 2.89932 -0.00000 0.00000 -0.00001 -0.00001 2.89931 R13 2.07692 0.00000 0.00000 0.00000 0.00000 2.07692 R14 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 R15 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 R16 2.07341 0.00000 -0.00000 0.00003 0.00003 2.07344 R17 2.06128 0.00002 -0.00000 0.00007 0.00007 2.06135 R18 2.06966 0.00002 0.00001 -0.00004 -0.00003 2.06964 R19 2.07140 -0.00001 -0.00001 0.00001 0.00001 2.07140 A1 2.11021 0.00013 -0.00006 0.00040 0.00035 2.11056 A2 2.17278 -0.00003 -0.00000 -0.00006 -0.00006 2.17273 A3 1.99778 -0.00014 0.00009 -0.00030 -0.00021 1.99757 A4 2.05631 -0.00022 0.00007 -0.00071 -0.00064 2.05566 A5 1.88502 0.00002 -0.00002 0.00014 0.00012 1.88514 A6 1.90484 0.00001 0.00001 -0.00005 -0.00004 1.90480 A7 1.92829 -0.00005 0.00001 -0.00027 -0.00026 1.92804 A8 1.93245 0.00000 -0.00001 0.00018 0.00017 1.93262 A9 1.92753 0.00004 -0.00000 0.00021 0.00020 1.92774 A10 1.88589 -0.00002 0.00001 -0.00022 -0.00021 1.88569 A11 1.94187 0.00000 0.00000 0.00003 0.00003 1.94190 A12 1.93978 -0.00000 -0.00000 -0.00005 -0.00005 1.93973 A13 1.94027 -0.00000 -0.00000 0.00001 0.00001 1.94028 A14 1.88072 0.00000 0.00000 0.00000 0.00000 1.88073 A15 1.88065 -0.00000 0.00000 0.00000 0.00000 1.88065 A16 1.87770 0.00000 0.00000 0.00001 0.00001 1.87771 A17 1.96732 -0.00000 -0.00000 -0.00003 -0.00004 1.96729 A18 1.90926 0.00000 -0.00000 0.00000 -0.00000 1.90926 A19 1.90914 0.00000 0.00000 0.00002 0.00002 1.90915 A20 1.91018 0.00000 0.00000 -0.00000 -0.00000 1.91018 A21 1.91156 0.00000 0.00000 0.00004 0.00004 1.91161 A22 1.85287 -0.00000 0.00000 -0.00003 -0.00003 1.85284 A23 1.96506 0.00001 0.00000 0.00005 0.00006 1.96511 A24 1.89582 0.00000 -0.00001 0.00007 0.00007 1.89589 A25 1.89299 -0.00000 0.00000 -0.00002 -0.00002 1.89298 A26 1.92164 -0.00000 -0.00000 0.00002 0.00002 1.92165 A27 1.92301 -0.00000 0.00000 -0.00008 -0.00008 1.92293 A28 1.86212 -0.00000 -0.00000 -0.00005 -0.00005 1.86207 A29 1.91903 0.00006 -0.00004 0.00042 0.00038 1.91942 A30 1.94553 -0.00010 -0.00006 -0.00047 -0.00053 1.94500 A31 1.90329 -0.00001 0.00010 -0.00013 -0.00003 1.90326 A32 1.91333 0.00002 -0.00007 0.00019 0.00012 1.91345 A33 1.91408 -0.00002 0.00005 -0.00030 -0.00024 1.91384 A34 1.86777 0.00005 0.00002 0.00026 0.00029 1.86806 D1 -1.88496 -0.00186 -0.00000 0.00000 0.00000 -1.88496 D2 1.32792 -0.00124 -0.00056 -0.00065 -0.00121 1.32671 D3 0.11667 0.00033 -0.00131 0.00283 0.00152 0.11819 D4 2.24224 0.00033 -0.00147 0.00305 0.00159 2.24383 D5 -1.98256 0.00032 -0.00141 0.00302 0.00161 -1.98096 D6 -3.09913 -0.00031 -0.00073 0.00353 0.00280 -3.09633 D7 -0.97356 -0.00031 -0.00088 0.00375 0.00287 -0.97069 D8 1.08482 -0.00032 -0.00083 0.00371 0.00289 1.08770 D9 3.09119 0.00002 -0.00058 0.00695 0.00637 3.09756 D10 0.98916 -0.00000 -0.00056 0.00667 0.00611 0.99528 D11 -1.08208 0.00005 -0.00059 0.00713 0.00654 -1.07554 D12 -3.13318 -0.00001 -0.00004 0.00140 0.00137 -3.13182 D13 1.01705 -0.00002 -0.00003 0.00129 0.00126 1.01831 D14 -1.00048 -0.00002 -0.00003 0.00132 0.00129 -0.99919 D15 -1.04854 0.00001 -0.00004 0.00154 0.00150 -1.04704 D16 3.10169 0.00001 -0.00004 0.00143 0.00139 3.10309 D17 1.08416 0.00001 -0.00003 0.00146 0.00142 1.08558 D18 1.03961 0.00001 -0.00004 0.00152 0.00148 1.04110 D19 -1.09334 0.00001 -0.00003 0.00141 0.00138 -1.09196 D20 -3.11087 0.00001 -0.00003 0.00144 0.00141 -3.10946 D21 -3.14127 0.00000 0.00000 0.00009 0.00010 -3.14118 D22 -1.01187 0.00000 0.00000 0.00007 0.00007 -1.01180 D23 1.01083 0.00000 0.00000 0.00005 0.00005 1.01088 D24 -1.04533 0.00000 0.00000 0.00009 0.00009 -1.04524 D25 1.08407 -0.00000 0.00000 0.00006 0.00006 1.08414 D26 3.10678 0.00000 0.00000 0.00004 0.00004 3.10682 D27 1.04573 0.00000 0.00000 0.00007 0.00007 1.04580 D28 -3.10806 -0.00000 0.00000 0.00004 0.00005 -3.10801 D29 -1.08535 -0.00000 0.00000 0.00002 0.00003 -1.08533 D30 3.13967 -0.00000 0.00001 -0.00005 -0.00004 3.13963 D31 -1.02520 0.00000 0.00000 0.00009 0.00009 -1.02511 D32 1.02400 -0.00000 0.00000 -0.00000 -0.00000 1.02400 D33 1.01078 -0.00000 0.00001 -0.00003 -0.00002 1.01077 D34 3.12910 0.00000 0.00000 0.00012 0.00012 3.12922 D35 -1.10488 -0.00000 0.00000 0.00002 0.00002 -1.10486 D36 -1.01381 -0.00000 0.00001 -0.00002 -0.00001 -1.01382 D37 1.10451 0.00000 0.00000 0.00012 0.00013 1.10464 D38 -3.12947 -0.00000 0.00000 0.00003 0.00003 -3.12945 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.013930 0.001800 NO RMS Displacement 0.004140 0.001200 NO Predicted change in Energy=-5.598393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.706145 -0.712357 3.034762 2 6 0 -0.035297 -0.520567 2.053775 3 8 0 1.297771 -0.870453 2.027633 4 6 0 2.269102 0.188385 2.062734 5 6 0 6.171634 -0.033210 2.169260 6 6 0 4.776752 0.600020 2.140662 7 6 0 3.653280 -0.443526 2.088281 8 6 0 -0.568184 0.015252 0.742494 9 1 0 -1.611869 0.310902 0.857367 10 1 0 0.019722 0.869684 0.390663 11 1 0 -0.488334 -0.766083 -0.022138 12 1 0 2.103773 0.799242 2.960970 13 1 0 2.160066 0.839925 1.182681 14 1 0 3.766656 -1.075676 1.197835 15 1 0 3.714960 -1.109951 2.957741 16 1 0 4.645718 1.234452 3.028498 17 1 0 4.697511 1.269161 1.272057 18 1 0 6.954712 0.732120 2.206911 19 1 0 6.294177 -0.680489 3.045863 20 1 0 6.346378 -0.646832 1.277282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203810 0.000000 3 O 2.248329 1.378468 0.000000 4 C 3.257034 2.411005 1.437307 0.000000 5 C 6.965212 6.227105 4.947280 3.910270 0.000000 6 C 5.708232 4.941566 3.778674 2.542406 1.532154 7 C 4.469081 3.689542 2.394654 1.521813 2.552846 8 C 2.408929 1.513449 2.432662 3.134198 6.889351 9 H 2.570689 2.146698 3.351287 4.065692 7.900785 10 H 3.165596 2.168356 2.709457 2.884389 6.467198 11 H 3.065121 2.138910 2.720776 3.586244 7.049433 12 H 3.191554 2.672174 2.075726 1.098776 4.226971 13 H 3.748993 2.725685 2.093534 1.100403 4.222367 14 H 4.848944 3.936448 2.612676 2.142095 2.795410 15 H 4.439615 3.902429 2.601012 2.139444 2.795768 16 H 5.694958 5.093336 4.079351 2.770427 2.161870 17 H 6.019389 5.119929 4.087429 2.773161 2.161986 18 H 7.839680 7.103020 5.882292 4.719256 1.095609 19 H 7.000403 6.408748 5.102641 4.233523 1.096549 20 H 7.268501 6.429981 5.108959 4.235411 1.096672 6 7 8 9 10 6 C 0.000000 7 C 1.534250 0.000000 8 C 5.555643 4.454478 0.000000 9 H 6.522646 5.459497 1.090818 0.000000 10 H 5.075879 4.220091 1.095205 1.786657 0.000000 11 H 5.853637 4.659493 1.096140 1.787668 1.761891 12 H 2.803108 2.169570 3.560285 4.297629 3.309790 13 H 2.796842 2.167267 2.883955 3.822720 2.282378 14 H 2.171906 1.097889 4.493139 5.564805 4.298310 15 H 2.172331 1.097218 4.951639 5.899619 4.915651 16 H 1.099058 2.164383 5.822116 6.687612 5.337703 17 H 1.099319 2.165626 5.438775 6.395194 4.776834 18 H 2.182968 3.506518 7.697557 8.682454 7.170199 19 H 2.182126 2.819123 7.271971 8.263046 6.987267 20 H 2.182611 2.819899 6.966744 8.026661 6.566010 11 12 13 14 15 11 H 0.000000 12 H 4.250670 0.000000 13 H 3.323382 1.779645 0.000000 14 H 4.437243 3.064171 2.500178 0.000000 15 H 5.163875 2.498190 3.061135 1.760999 0.000000 16 H 6.298175 2.579817 3.121083 3.075837 2.523399 17 H 5.719279 3.130612 2.575046 2.523938 3.076867 18 H 7.912787 4.909656 4.904008 3.801323 3.801705 19 H 7.444623 4.444806 4.782675 3.155906 2.616211 20 H 6.958161 4.788072 4.443490 2.616330 3.156388 16 17 18 19 20 16 H 0.000000 17 H 1.757548 0.000000 18 H 2.501758 2.501463 0.000000 19 H 2.526800 3.081698 1.770766 0.000000 20 H 3.081920 2.527809 1.770815 1.769671 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4236694 0.6988905 0.6667642 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2570998181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000566 -0.002886 0.000277 Rot= 1.000000 0.000696 0.000058 0.000157 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314155972 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000356872 -0.001408319 -0.000518548 2 6 0.000517413 0.002049359 0.000152515 3 8 -0.000173517 -0.000717013 0.001633956 4 6 -0.000006648 0.000052327 -0.001251797 5 6 0.000004092 -0.000002860 -0.000000232 6 6 0.000000712 0.000007505 0.000000754 7 6 -0.000003947 -0.000002205 -0.000006100 8 6 0.000017059 0.000004170 -0.000010094 9 1 0.000005419 0.000001309 0.000000899 10 1 0.000003483 0.000004426 -0.000005110 11 1 0.000000831 0.000002464 0.000001321 12 1 0.000002410 0.000005788 -0.000002312 13 1 -0.000007738 0.000005316 0.000000962 14 1 0.000001945 -0.000000219 0.000000853 15 1 -0.000001837 0.000003053 -0.000000000 16 1 -0.000001488 -0.000003349 0.000000339 17 1 -0.000000323 -0.000001326 0.000001174 18 1 -0.000001376 0.000000165 0.000000912 19 1 0.000000437 -0.000001051 0.000000352 20 1 -0.000000055 0.000000459 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049359 RMS 0.000440740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868484 RMS 0.000249250 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.41D-07 DEPred=-5.60D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.31D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00051 0.00179 0.00232 0.00248 0.00291 Eigenvalues --- 0.03547 0.03876 0.04022 0.04163 0.04622 Eigenvalues --- 0.05178 0.05420 0.05470 0.05739 0.06166 Eigenvalues --- 0.06528 0.07958 0.08283 0.10706 0.11145 Eigenvalues --- 0.12795 0.13843 0.14348 0.14516 0.15005 Eigenvalues --- 0.15452 0.16009 0.16588 0.16781 0.17764 Eigenvalues --- 0.20911 0.23648 0.24095 0.25788 0.29085 Eigenvalues --- 0.29516 0.31489 0.33206 0.33974 0.34191 Eigenvalues --- 0.34427 0.34539 0.34737 0.34800 0.34839 Eigenvalues --- 0.34891 0.34994 0.35048 0.35550 0.35753 Eigenvalues --- 0.37248 0.43208 0.900211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.83526738D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45849 -0.45849 Iteration 1 RMS(Cart)= 0.00180389 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27487 0.00000 0.00001 -0.00001 -0.00000 2.27487 R2 2.60493 -0.00002 -0.00002 0.00001 -0.00001 2.60492 R3 2.86000 0.00000 0.00001 0.00000 0.00002 2.86002 R4 2.71612 0.00001 -0.00001 0.00002 0.00001 2.71613 R5 2.87581 -0.00000 -0.00003 0.00002 -0.00002 2.87579 R6 2.07639 0.00000 -0.00001 0.00001 0.00001 2.07639 R7 2.07946 0.00000 0.00003 -0.00003 0.00000 2.07946 R8 2.89535 0.00000 0.00001 0.00000 0.00001 2.89537 R9 2.07040 -0.00000 -0.00000 -0.00000 -0.00000 2.07040 R10 2.07218 0.00000 -0.00000 0.00000 0.00000 2.07218 R11 2.07241 -0.00000 -0.00000 0.00000 -0.00000 2.07241 R12 2.89931 0.00000 -0.00001 0.00002 0.00001 2.89933 R13 2.07692 -0.00000 0.00000 -0.00001 -0.00001 2.07691 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07471 -0.00000 -0.00000 -0.00000 -0.00000 2.07471 R16 2.07344 -0.00000 0.00001 -0.00002 -0.00000 2.07344 R17 2.06135 -0.00000 0.00003 -0.00003 -0.00000 2.06134 R18 2.06964 0.00001 -0.00001 -0.00001 -0.00002 2.06962 R19 2.07140 -0.00000 0.00000 0.00001 0.00001 2.07142 A1 2.11056 0.00002 0.00016 -0.00020 -0.00004 2.11052 A2 2.17273 -0.00002 -0.00003 0.00016 0.00014 2.17287 A3 1.99757 -0.00004 -0.00010 -0.00001 -0.00010 1.99747 A4 2.05566 -0.00003 -0.00029 0.00022 -0.00007 2.05559 A5 1.88514 0.00000 0.00005 -0.00001 0.00004 1.88518 A6 1.90480 0.00000 -0.00002 0.00001 -0.00001 1.90480 A7 1.92804 -0.00001 -0.00012 0.00011 -0.00000 1.92803 A8 1.93262 0.00000 0.00008 -0.00005 0.00003 1.93266 A9 1.92774 0.00001 0.00009 -0.00005 0.00004 1.92778 A10 1.88569 -0.00000 -0.00009 -0.00001 -0.00010 1.88558 A11 1.94190 -0.00000 0.00001 -0.00003 -0.00002 1.94188 A12 1.93973 0.00000 -0.00002 0.00003 0.00001 1.93974 A13 1.94028 -0.00000 0.00000 -0.00000 0.00000 1.94028 A14 1.88073 0.00000 0.00000 -0.00000 0.00000 1.88073 A15 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A16 1.87771 -0.00000 0.00000 -0.00000 0.00000 1.87771 A17 1.96729 0.00000 -0.00002 0.00002 0.00000 1.96729 A18 1.90926 0.00000 -0.00000 0.00001 0.00001 1.90927 A19 1.90915 -0.00000 0.00001 -0.00001 0.00000 1.90916 A20 1.91018 -0.00000 -0.00000 -0.00003 -0.00003 1.91015 A21 1.91161 -0.00000 0.00002 -0.00002 -0.00000 1.91161 A22 1.85284 0.00000 -0.00001 0.00003 0.00002 1.85286 A23 1.96511 0.00000 0.00003 -0.00003 -0.00001 1.96511 A24 1.89589 0.00000 0.00003 0.00002 0.00006 1.89595 A25 1.89298 -0.00000 -0.00001 -0.00003 -0.00003 1.89295 A26 1.92165 -0.00000 0.00001 0.00001 0.00001 1.92167 A27 1.92293 -0.00000 -0.00004 -0.00000 -0.00004 1.92289 A28 1.86207 0.00000 -0.00002 0.00003 0.00001 1.86208 A29 1.91942 -0.00000 0.00018 -0.00014 0.00003 1.91945 A30 1.94500 0.00000 -0.00024 0.00046 0.00022 1.94522 A31 1.90326 -0.00000 -0.00001 -0.00019 -0.00020 1.90306 A32 1.91345 -0.00000 0.00006 0.00004 0.00010 1.91354 A33 1.91384 0.00000 -0.00011 -0.00003 -0.00015 1.91369 A34 1.86806 -0.00000 0.00013 -0.00014 -0.00001 1.86805 D1 -1.88496 -0.00187 0.00000 0.00000 0.00000 -1.88496 D2 1.32671 -0.00117 -0.00056 0.00067 0.00012 1.32683 D3 0.11819 0.00037 0.00070 0.00172 0.00242 0.12061 D4 2.24383 0.00037 0.00073 0.00198 0.00271 2.24654 D5 -1.98096 0.00037 0.00074 0.00197 0.00270 -1.97825 D6 -3.09633 -0.00036 0.00128 0.00100 0.00229 -3.09404 D7 -0.97069 -0.00036 0.00131 0.00126 0.00258 -0.96812 D8 1.08770 -0.00036 0.00132 0.00125 0.00257 1.09027 D9 3.09756 0.00000 0.00292 -0.00068 0.00224 3.09980 D10 0.99528 0.00000 0.00280 -0.00062 0.00218 0.99746 D11 -1.07554 0.00001 0.00300 -0.00069 0.00231 -1.07323 D12 -3.13182 -0.00000 0.00063 -0.00034 0.00029 -3.13153 D13 1.01831 -0.00000 0.00058 -0.00034 0.00024 1.01855 D14 -0.99919 -0.00000 0.00059 -0.00038 0.00021 -0.99898 D15 -1.04704 0.00000 0.00069 -0.00037 0.00032 -1.04672 D16 3.10309 0.00000 0.00064 -0.00037 0.00027 3.10336 D17 1.08558 0.00000 0.00065 -0.00041 0.00024 1.08583 D18 1.04110 0.00000 0.00068 -0.00044 0.00024 1.04134 D19 -1.09196 0.00000 0.00063 -0.00044 0.00019 -1.09177 D20 -3.10946 -0.00000 0.00065 -0.00048 0.00017 -3.10930 D21 -3.14118 0.00000 0.00004 0.00002 0.00006 -3.14111 D22 -1.01180 -0.00000 0.00003 0.00000 0.00003 -1.01177 D23 1.01088 0.00000 0.00002 0.00004 0.00006 1.01094 D24 -1.04524 0.00000 0.00004 0.00002 0.00006 -1.04518 D25 1.08414 -0.00000 0.00003 0.00000 0.00003 1.08417 D26 3.10682 0.00000 0.00002 0.00004 0.00006 3.10688 D27 1.04580 0.00000 0.00003 0.00004 0.00007 1.04587 D28 -3.10801 -0.00000 0.00002 0.00002 0.00004 -3.10797 D29 -1.08533 0.00000 0.00001 0.00006 0.00007 -1.08526 D30 3.13963 -0.00000 -0.00002 0.00012 0.00010 3.13972 D31 -1.02511 0.00000 0.00004 0.00013 0.00017 -1.02493 D32 1.02400 0.00000 -0.00000 0.00017 0.00017 1.02417 D33 1.01077 -0.00000 -0.00001 0.00011 0.00011 1.01087 D34 3.12922 0.00000 0.00005 0.00013 0.00018 3.12940 D35 -1.10486 0.00000 0.00001 0.00017 0.00018 -1.10468 D36 -1.01382 -0.00000 -0.00000 0.00011 0.00010 -1.01371 D37 1.10464 0.00000 0.00006 0.00012 0.00018 1.10481 D38 -3.12945 0.00000 0.00001 0.00016 0.00018 -3.12927 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005764 0.001800 NO RMS Displacement 0.001804 0.001200 NO Predicted change in Energy=-3.075375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.707367 -0.710827 3.034493 2 6 0 -0.035623 -0.520015 2.053931 3 8 0 1.297397 -0.870174 2.029327 4 6 0 2.268823 0.188587 2.064386 5 6 0 6.171423 -0.033135 2.168208 6 6 0 4.776517 0.600129 2.141157 7 6 0 3.652998 -0.443365 2.088531 8 6 0 -0.567104 0.014572 0.741568 9 1 0 -1.610156 0.312734 0.855675 10 1 0 0.022772 0.866888 0.387941 11 1 0 -0.489019 -0.768577 -0.021399 12 1 0 2.104138 0.798924 2.963098 13 1 0 2.159138 0.840727 1.184856 14 1 0 3.765859 -1.074782 1.197503 15 1 0 3.715187 -1.110493 2.957415 16 1 0 4.646062 1.233684 3.029699 17 1 0 4.696692 1.270104 1.273251 18 1 0 6.954512 0.732168 2.206132 19 1 0 6.294541 -0.681307 3.044072 20 1 0 6.345592 -0.645842 1.275490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203807 0.000000 3 O 2.248294 1.378462 0.000000 4 C 3.256956 2.410953 1.437315 0.000000 5 C 6.966166 6.227160 4.947328 3.910272 0.000000 6 C 5.708733 4.941560 3.778700 2.542398 1.532161 7 C 4.469806 3.689579 2.394688 1.521804 2.552861 8 C 2.409022 1.513458 2.432584 3.134105 6.888057 9 H 2.570984 2.146729 3.351208 4.064834 7.899072 10 H 3.166470 2.168510 2.708543 2.883627 6.464155 11 H 3.064228 2.138773 2.721596 3.587806 7.049591 12 H 3.192022 2.672968 2.075728 1.098779 4.226935 13 H 3.747709 2.724680 2.093541 1.100405 4.222446 14 H 4.849407 3.936052 2.612873 2.142126 2.795359 15 H 4.441245 3.903014 2.600925 2.139411 2.795826 16 H 5.695643 5.093698 4.079280 2.770437 2.161880 17 H 6.019129 5.119452 4.087500 2.773107 2.161992 18 H 7.840459 7.103035 5.882322 4.719243 1.095607 19 H 7.001977 6.409163 5.102630 4.233545 1.096550 20 H 7.269288 6.429752 5.109097 4.235407 1.096672 6 7 8 9 10 6 C 0.000000 7 C 1.534257 0.000000 8 C 5.554819 4.453457 0.000000 9 H 6.521093 5.458243 1.090815 0.000000 10 H 5.073757 4.217501 1.095194 1.786706 0.000000 11 H 5.854560 4.659815 1.096147 1.787580 1.761884 12 H 2.802983 2.169589 3.561733 4.298092 3.311818 13 H 2.796976 2.167289 2.882956 3.820303 2.280310 14 H 2.171920 1.097887 4.491007 5.562696 4.293736 15 H 2.172309 1.097217 4.951138 5.899336 4.913874 16 H 1.099054 2.164363 5.822275 6.686913 5.337437 17 H 1.099317 2.165631 5.437518 6.392751 4.774085 18 H 2.182961 3.506523 7.696402 8.680622 7.167495 19 H 2.182139 2.819118 7.271035 8.262048 6.984771 20 H 2.182618 2.819946 6.964668 8.024279 6.561566 11 12 13 14 15 11 H 0.000000 12 H 4.253086 0.000000 13 H 3.325304 1.779583 0.000000 14 H 4.436606 3.064215 2.500178 0.000000 15 H 5.163873 2.498276 3.061130 1.761004 0.000000 16 H 6.299786 2.579696 3.121323 3.075828 2.523276 17 H 5.720484 3.130324 2.575143 2.524020 3.076849 18 H 7.913298 4.909540 4.904121 3.801303 3.801717 19 H 7.444556 4.444898 4.782764 3.155768 2.616253 20 H 6.957650 4.788038 4.443479 2.616313 3.156550 16 17 18 19 20 16 H 0.000000 17 H 1.757555 0.000000 18 H 2.501744 2.501477 0.000000 19 H 2.526832 3.081709 1.770767 0.000000 20 H 3.081927 2.527790 1.770816 1.769674 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4233951 0.6988987 0.6667920 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2593054605 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000122 -0.000795 -0.000005 Rot= 1.000000 0.000215 0.000028 0.000048 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314156001 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000376351 -0.001402749 -0.000532610 2 6 0.000540591 0.002059473 0.000163312 3 8 -0.000154806 -0.000707297 0.001623684 4 6 -0.000010132 0.000050876 -0.001254702 5 6 0.000000083 -0.000000040 0.000000078 6 6 -0.000000128 -0.000000392 0.000000884 7 6 0.000000437 0.000000571 0.000000431 8 6 0.000000005 -0.000000328 -0.000002394 9 1 0.000000193 0.000000214 0.000000058 10 1 0.000000284 -0.000000254 0.000000718 11 1 0.000000955 0.000001244 -0.000001563 12 1 -0.000000172 -0.000000361 0.000000323 13 1 -0.000000624 0.000000023 0.000000270 14 1 -0.000000505 0.000000246 -0.000000392 15 1 0.000000159 -0.000000782 -0.000000366 16 1 -0.000000134 -0.000000401 0.000000535 17 1 0.000000474 0.000000130 0.000000730 18 1 0.000000052 -0.000000112 0.000000820 19 1 -0.000000253 -0.000000322 -0.000000033 20 1 -0.000000128 0.000000262 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059473 RMS 0.000441417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865174 RMS 0.000248689 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.92D-08 DEPred=-3.08D-08 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.42D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00057 0.00172 0.00232 0.00248 0.00291 Eigenvalues --- 0.03552 0.03889 0.04021 0.04162 0.04622 Eigenvalues --- 0.05178 0.05420 0.05470 0.05738 0.06176 Eigenvalues --- 0.06522 0.07960 0.08284 0.10707 0.11128 Eigenvalues --- 0.12792 0.13831 0.14342 0.14514 0.15004 Eigenvalues --- 0.15480 0.16025 0.16362 0.16604 0.17762 Eigenvalues --- 0.20911 0.23462 0.23980 0.25683 0.29087 Eigenvalues --- 0.29513 0.31495 0.33218 0.33980 0.34189 Eigenvalues --- 0.34428 0.34547 0.34738 0.34800 0.34839 Eigenvalues --- 0.34891 0.34995 0.35048 0.35552 0.35772 Eigenvalues --- 0.37230 0.42814 0.900251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.82321315D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79492 0.26611 -0.06103 Iteration 1 RMS(Cart)= 0.00013909 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27487 -0.00000 0.00000 -0.00000 -0.00000 2.27486 R2 2.60492 0.00000 -0.00000 0.00000 0.00000 2.60492 R3 2.86002 0.00000 -0.00000 0.00000 0.00000 2.86002 R4 2.71613 0.00000 -0.00000 0.00001 0.00000 2.71613 R5 2.87579 0.00000 -0.00000 0.00000 0.00000 2.87579 R6 2.07639 0.00000 -0.00000 0.00000 0.00000 2.07639 R7 2.07946 -0.00000 0.00000 -0.00000 -0.00000 2.07946 R8 2.89537 -0.00000 -0.00000 -0.00000 -0.00000 2.89536 R9 2.07040 0.00000 0.00000 -0.00000 0.00000 2.07040 R10 2.07218 -0.00000 -0.00000 0.00000 -0.00000 2.07218 R11 2.07241 -0.00000 -0.00000 -0.00000 -0.00000 2.07241 R12 2.89933 0.00000 -0.00000 0.00000 0.00000 2.89933 R13 2.07691 -0.00000 0.00000 -0.00000 -0.00000 2.07691 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07471 0.00000 0.00000 -0.00000 0.00000 2.07471 R16 2.07344 0.00000 0.00000 -0.00000 0.00000 2.07344 R17 2.06134 -0.00000 0.00000 -0.00000 -0.00000 2.06134 R18 2.06962 -0.00000 0.00000 0.00000 0.00000 2.06962 R19 2.07142 0.00000 -0.00000 -0.00000 -0.00000 2.07141 A1 2.11052 0.00003 0.00003 -0.00003 -0.00000 2.11052 A2 2.17287 -0.00007 -0.00003 0.00004 0.00001 2.17287 A3 1.99747 -0.00002 0.00001 -0.00001 -0.00000 1.99746 A4 2.05559 -0.00000 -0.00002 0.00000 -0.00002 2.05557 A5 1.88518 0.00000 -0.00000 0.00000 0.00000 1.88518 A6 1.90480 -0.00000 -0.00000 -0.00000 -0.00000 1.90479 A7 1.92803 -0.00000 -0.00002 0.00001 -0.00000 1.92803 A8 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A9 1.92778 0.00000 0.00000 -0.00000 0.00000 1.92778 A10 1.88558 -0.00000 0.00001 -0.00001 0.00000 1.88559 A11 1.94188 0.00000 0.00001 -0.00000 0.00000 1.94188 A12 1.93974 -0.00000 -0.00000 0.00000 -0.00000 1.93974 A13 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A14 1.88073 0.00000 -0.00000 0.00000 -0.00000 1.88073 A15 1.88065 0.00000 -0.00000 0.00000 0.00000 1.88065 A16 1.87771 0.00000 -0.00000 0.00000 -0.00000 1.87771 A17 1.96729 0.00000 -0.00000 0.00000 0.00000 1.96729 A18 1.90927 0.00000 -0.00000 0.00000 0.00000 1.90927 A19 1.90916 -0.00000 0.00000 -0.00000 -0.00000 1.90915 A20 1.91015 -0.00000 0.00001 -0.00001 0.00000 1.91015 A21 1.91161 0.00000 0.00000 -0.00000 0.00000 1.91161 A22 1.85286 0.00000 -0.00001 0.00001 -0.00000 1.85286 A23 1.96511 0.00000 0.00000 -0.00000 0.00000 1.96511 A24 1.89595 -0.00000 -0.00001 0.00000 -0.00001 1.89594 A25 1.89295 0.00000 0.00001 -0.00000 0.00000 1.89295 A26 1.92167 0.00000 -0.00000 0.00000 0.00000 1.92167 A27 1.92289 -0.00000 0.00000 -0.00000 0.00000 1.92289 A28 1.86208 -0.00000 -0.00001 0.00000 -0.00000 1.86208 A29 1.91945 -0.00000 0.00002 -0.00002 -0.00001 1.91945 A30 1.94522 -0.00000 -0.00008 0.00004 -0.00003 1.94518 A31 1.90306 0.00000 0.00004 -0.00000 0.00004 1.90309 A32 1.91354 0.00000 -0.00001 -0.00001 -0.00002 1.91352 A33 1.91369 0.00000 0.00002 0.00001 0.00002 1.91372 A34 1.86805 -0.00000 0.00002 -0.00002 0.00000 1.86806 D1 -1.88496 -0.00187 0.00000 0.00000 -0.00000 -1.88496 D2 1.32683 -0.00115 -0.00010 0.00008 -0.00002 1.32681 D3 0.12061 0.00037 -0.00040 0.00002 -0.00038 0.12023 D4 2.24654 0.00037 -0.00046 0.00002 -0.00044 2.24610 D5 -1.97825 0.00037 -0.00046 0.00002 -0.00043 -1.97869 D6 -3.09404 -0.00037 -0.00030 -0.00006 -0.00036 -3.09441 D7 -0.96812 -0.00037 -0.00035 -0.00006 -0.00041 -0.96853 D8 1.09027 -0.00037 -0.00035 -0.00006 -0.00041 1.08986 D9 3.09980 -0.00000 -0.00007 0.00004 -0.00003 3.09977 D10 0.99746 -0.00000 -0.00007 0.00004 -0.00003 0.99742 D11 -1.07323 0.00000 -0.00008 0.00004 -0.00003 -1.07326 D12 -3.13153 0.00000 0.00002 -0.00002 0.00000 -3.13153 D13 1.01855 -0.00000 0.00003 -0.00002 0.00000 1.01855 D14 -0.99898 0.00000 0.00004 -0.00003 0.00001 -0.99897 D15 -1.04672 0.00000 0.00003 -0.00002 0.00000 -1.04672 D16 3.10336 -0.00000 0.00003 -0.00003 0.00000 3.10336 D17 1.08583 0.00000 0.00004 -0.00003 0.00001 1.08584 D18 1.04134 0.00000 0.00004 -0.00003 0.00001 1.04135 D19 -1.09177 -0.00000 0.00004 -0.00004 0.00001 -1.09176 D20 -3.10930 0.00000 0.00005 -0.00004 0.00001 -3.10929 D21 -3.14111 0.00000 -0.00001 0.00001 0.00000 -3.14111 D22 -1.01177 0.00000 -0.00000 0.00000 0.00000 -1.01177 D23 1.01094 -0.00000 -0.00001 0.00001 0.00000 1.01095 D24 -1.04518 0.00000 -0.00001 0.00001 0.00000 -1.04518 D25 1.08417 0.00000 -0.00000 0.00000 0.00000 1.08417 D26 3.10688 -0.00000 -0.00001 0.00001 0.00000 3.10688 D27 1.04587 -0.00000 -0.00001 0.00001 -0.00000 1.04587 D28 -3.10797 0.00000 -0.00001 0.00001 0.00000 -3.10797 D29 -1.08526 -0.00000 -0.00001 0.00001 -0.00000 -1.08526 D30 3.13972 0.00000 -0.00002 0.00002 -0.00000 3.13972 D31 -1.02493 -0.00000 -0.00003 0.00002 -0.00001 -1.02494 D32 1.02417 -0.00000 -0.00004 0.00003 -0.00001 1.02416 D33 1.01087 0.00000 -0.00002 0.00002 -0.00001 1.01087 D34 3.12940 -0.00000 -0.00003 0.00002 -0.00001 3.12939 D35 -1.10468 -0.00000 -0.00004 0.00002 -0.00001 -1.10469 D36 -1.01371 0.00000 -0.00002 0.00001 -0.00001 -1.01372 D37 1.10481 -0.00000 -0.00003 0.00002 -0.00001 1.10480 D38 -3.12927 -0.00000 -0.00003 0.00002 -0.00001 -3.12928 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-9.349327D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3785 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5135 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5218 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1004 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.9236 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.4961 -DE/DX = -0.0001 ! ! A3 A(3,2,8) 114.4465 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.7767 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.0129 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1367 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.4682 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.7331 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4534 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.036 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2616 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.139 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1699 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7579 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7535 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.585 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7174 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3931 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3865 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4433 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5269 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1611 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5923 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6298 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4578 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1034 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1735 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6894 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.9765 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.4528 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.0372 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.638 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.6465 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0316 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.0 -DE/DX = -0.0019 ! ! D2 D(8,2,3,4) 76.0216 -DE/DX = -0.0012 ! ! D3 D(1,2,8,9) 6.9107 -DE/DX = 0.0004 ! ! D4 D(1,2,8,10) 128.7173 -DE/DX = 0.0004 ! ! D5 D(1,2,8,11) -113.3456 -DE/DX = 0.0004 ! ! D6 D(3,2,8,9) -177.2757 -DE/DX = -0.0004 ! ! D7 D(3,2,8,10) -55.4691 -DE/DX = -0.0004 ! ! D8 D(3,2,8,11) 62.468 -DE/DX = -0.0004 ! ! D9 D(2,3,4,7) 177.6055 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 57.15 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -61.4914 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.4234 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3585 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.2373 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9727 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.8092 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.2134 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.6644 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.5538 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.1496 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9725 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.97 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9229 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8842 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1183 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0112 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.924 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0736 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1807 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8929 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7243 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6807 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9188 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3016 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2935 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0816 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3012 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01459834 RMS(Int)= 0.00407315 Iteration 2 RMS(Cart)= 0.00015251 RMS(Int)= 0.00407127 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00407127 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407127 Iteration 1 RMS(Cart)= 0.00557880 RMS(Int)= 0.00155649 Iteration 2 RMS(Cart)= 0.00213284 RMS(Int)= 0.00173059 Iteration 3 RMS(Cart)= 0.00081559 RMS(Int)= 0.00187514 Iteration 4 RMS(Cart)= 0.00031191 RMS(Int)= 0.00193899 Iteration 5 RMS(Cart)= 0.00011929 RMS(Int)= 0.00196451 Iteration 6 RMS(Cart)= 0.00004563 RMS(Int)= 0.00197443 Iteration 7 RMS(Cart)= 0.00001745 RMS(Int)= 0.00197824 Iteration 8 RMS(Cart)= 0.00000667 RMS(Int)= 0.00197970 Iteration 9 RMS(Cart)= 0.00000255 RMS(Int)= 0.00198026 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00198048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.688489 -0.657106 3.048671 2 6 0 -0.033864 -0.510046 2.049092 3 8 0 1.298558 -0.861973 2.018048 4 6 0 2.271745 0.194489 2.069953 5 6 0 6.174025 -0.035298 2.168179 6 6 0 4.780151 0.600614 2.152198 7 6 0 3.654891 -0.440045 2.083050 8 6 0 -0.579081 -0.002742 0.731518 9 1 0 -1.616939 0.310131 0.853420 10 1 0 0.014821 0.833613 0.347693 11 1 0 -0.521143 -0.805747 -0.012415 12 1 0 2.108493 0.790299 2.978630 13 1 0 2.162709 0.861128 1.201267 14 1 0 3.766284 -1.056969 1.181732 15 1 0 3.716397 -1.121426 2.940864 16 1 0 4.651160 1.219752 3.051068 17 1 0 4.701022 1.284848 1.295412 18 1 0 6.958391 0.728004 2.218242 19 1 0 6.296490 -0.697934 3.033258 20 1 0 6.346763 -0.633593 1.265453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203876 0.000000 3 O 2.247779 1.378465 0.000000 4 C 3.232041 2.410942 1.437323 0.000000 5 C 6.946654 6.227155 4.947333 3.910274 0.000000 6 C 5.682565 4.941553 3.778709 2.542401 1.532163 7 C 4.454715 3.689576 2.394692 1.521807 2.552862 8 C 2.410262 1.513480 2.432893 3.155554 6.904310 9 H 2.572294 2.146730 3.351165 4.076174 7.908669 10 H 3.164202 2.168537 2.704270 2.910045 6.481124 11 H 3.069259 2.138854 2.727133 3.624494 7.083351 12 H 3.150078 2.672945 2.075745 1.098788 4.226936 13 H 3.721191 2.724677 2.093553 1.100414 4.222458 14 H 4.846684 3.936060 2.612875 2.142132 2.795372 15 H 4.430602 3.903012 2.600933 2.139425 2.795827 16 H 5.659898 5.093684 4.079295 2.770445 2.161889 17 H 5.990987 5.119456 4.087517 2.773118 2.162001 18 H 7.815556 7.103029 5.882330 4.719246 1.095612 19 H 6.985115 6.409155 5.102635 4.233550 1.096560 20 H 7.257767 6.429756 5.109102 4.235411 1.096681 6 7 8 9 10 6 C 0.000000 7 C 1.534263 0.000000 8 C 5.577073 4.465915 0.000000 9 H 6.534062 5.465066 1.090824 0.000000 10 H 5.100872 4.228921 1.095231 1.786739 0.000000 11 H 5.896365 4.686574 1.096180 1.787630 1.761942 12 H 2.802985 2.169598 3.591864 4.315777 3.362613 13 H 2.796987 2.167302 2.912791 3.835406 2.311443 14 H 2.171937 1.097897 4.494028 5.563798 4.282919 15 H 2.172323 1.097227 4.958205 5.903495 4.924264 16 H 1.099063 2.164380 5.850661 6.704188 5.380797 17 H 1.099327 2.165645 5.464005 6.407969 4.802318 18 H 2.182961 3.506527 7.717372 8.693311 7.191889 19 H 2.182149 2.819122 7.283871 8.269840 7.001232 20 H 2.182625 2.819947 6.974982 8.030002 6.564180 11 12 13 14 15 11 H 0.000000 12 H 4.290537 0.000000 13 H 3.384459 1.779600 0.000000 14 H 4.457705 3.064231 2.500186 0.000000 15 H 5.174771 2.498295 3.061154 1.761019 0.000000 16 H 6.343524 2.579696 3.121340 3.075855 2.523300 17 H 5.775120 3.130336 2.575157 2.524037 3.076874 18 H 7.954348 4.909540 4.904133 3.801319 3.801723 19 H 7.467789 4.444900 4.782782 3.155787 2.616250 20 H 6.987898 4.788045 4.443491 2.616319 3.156549 16 17 18 19 20 16 H 0.000000 17 H 1.757570 0.000000 18 H 2.501746 2.501481 0.000000 19 H 2.526845 3.081728 1.770780 0.000000 20 H 3.081944 2.527800 1.770830 1.769689 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4110746 0.6987587 0.6675797 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2439851432 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.006519 -0.010443 -0.004540 Rot= 0.999989 0.004548 0.000175 0.001351 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313963941 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001108935 -0.001976888 -0.000895740 2 6 0.001453957 0.005049727 0.001787526 3 8 0.000131428 -0.001644526 -0.000078686 4 6 -0.000210235 -0.000022243 -0.000589718 5 6 0.000000281 -0.000002459 -0.000003881 6 6 -0.000011380 0.000011872 0.000012263 7 6 -0.000003071 -0.000019451 -0.000055252 8 6 -0.000211481 -0.001369135 -0.000094011 9 1 -0.000052056 -0.000082626 -0.000019683 10 1 0.000316699 -0.000090892 0.000263234 11 1 -0.000048526 0.000126052 -0.000197561 12 1 -0.000070165 0.000011030 -0.000006763 13 1 -0.000190782 0.000003438 -0.000129295 14 1 0.000013824 0.000001842 0.000006882 15 1 -0.000011002 0.000012615 0.000005534 16 1 -0.000002023 -0.000008123 -0.000011156 17 1 0.000002814 -0.000002575 0.000005495 18 1 0.000000561 -0.000001973 0.000000892 19 1 -0.000001017 0.000002926 -0.000003212 20 1 0.000001107 0.000001388 0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049727 RMS 0.000837711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001900179 RMS 0.000387075 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00057 0.00172 0.00232 0.00248 0.00291 Eigenvalues --- 0.03552 0.03891 0.04021 0.04162 0.04622 Eigenvalues --- 0.05178 0.05420 0.05470 0.05738 0.06176 Eigenvalues --- 0.06522 0.07960 0.08283 0.10707 0.11128 Eigenvalues --- 0.12792 0.13832 0.14339 0.14514 0.15004 Eigenvalues --- 0.15481 0.16025 0.16362 0.16604 0.17762 Eigenvalues --- 0.20911 0.23465 0.23980 0.25690 0.29088 Eigenvalues --- 0.29513 0.31496 0.33217 0.33987 0.34191 Eigenvalues --- 0.34428 0.34547 0.34738 0.34800 0.34839 Eigenvalues --- 0.34890 0.34995 0.35048 0.35553 0.35785 Eigenvalues --- 0.37227 0.42821 0.900251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00695632D-04 EMin= 5.70213743D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03255848 RMS(Int)= 0.00053111 Iteration 2 RMS(Cart)= 0.00064687 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002810 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000245 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27500 0.00010 0.00000 -0.00038 -0.00038 2.27462 R2 2.60492 0.00010 0.00000 0.00187 0.00187 2.60679 R3 2.86006 -0.00044 0.00000 -0.00093 -0.00093 2.85913 R4 2.71615 -0.00036 0.00000 -0.00031 -0.00031 2.71583 R5 2.87580 -0.00001 0.00000 -0.00014 -0.00014 2.87565 R6 2.07641 0.00001 0.00000 0.00001 0.00001 2.07642 R7 2.07948 0.00012 0.00000 0.00048 0.00048 2.07996 R8 2.89537 0.00000 0.00000 -0.00008 -0.00008 2.89528 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R11 2.07243 -0.00000 0.00000 0.00000 0.00000 2.07243 R12 2.89934 -0.00001 0.00000 0.00001 0.00001 2.89934 R13 2.07693 -0.00001 0.00000 -0.00006 -0.00006 2.07687 R14 2.07743 -0.00001 0.00000 -0.00001 -0.00001 2.07742 R15 2.07472 -0.00001 0.00000 -0.00001 -0.00001 2.07471 R16 2.07346 -0.00000 0.00000 0.00009 0.00009 2.07355 R17 2.06136 0.00002 0.00000 0.00014 0.00014 2.06150 R18 2.06969 0.00001 0.00000 -0.00015 -0.00015 2.06954 R19 2.07148 0.00004 0.00000 0.00021 0.00021 2.07169 A1 2.10961 0.00124 0.00000 0.00465 0.00450 2.11411 A2 2.17473 -0.00023 0.00000 0.00003 -0.00011 2.17462 A3 1.99783 -0.00109 0.00000 -0.00604 -0.00619 1.99164 A4 2.05556 -0.00116 0.00000 -0.00697 -0.00697 2.04860 A5 1.88518 0.00014 0.00000 0.00135 0.00135 1.88653 A6 1.90480 -0.00006 0.00000 -0.00023 -0.00024 1.90456 A7 1.92803 -0.00020 0.00000 -0.00189 -0.00189 1.92614 A8 1.93266 0.00004 0.00000 0.00079 0.00079 1.93345 A9 1.92778 0.00009 0.00000 0.00069 0.00069 1.92847 A10 1.88559 -0.00002 0.00000 -0.00074 -0.00074 1.88484 A11 1.94187 0.00000 0.00000 0.00003 0.00003 1.94190 A12 1.93974 -0.00000 0.00000 -0.00001 -0.00001 1.93974 A13 1.94028 0.00000 0.00000 0.00006 0.00006 1.94034 A14 1.88073 -0.00000 0.00000 -0.00003 -0.00003 1.88070 A15 1.88066 -0.00000 0.00000 -0.00004 -0.00004 1.88062 A16 1.87771 -0.00000 0.00000 -0.00002 -0.00002 1.87770 A17 1.96728 0.00000 0.00000 0.00010 0.00010 1.96738 A18 1.90927 0.00000 0.00000 0.00005 0.00005 1.90932 A19 1.90916 -0.00000 0.00000 0.00000 0.00000 1.90916 A20 1.91015 -0.00000 0.00000 -0.00007 -0.00007 1.91008 A21 1.91161 0.00000 0.00000 -0.00004 -0.00004 1.91156 A22 1.85286 -0.00000 0.00000 -0.00005 -0.00005 1.85281 A23 1.96510 -0.00002 0.00000 -0.00005 -0.00005 1.96505 A24 1.89594 0.00002 0.00000 0.00037 0.00037 1.89631 A25 1.89295 -0.00001 0.00000 -0.00013 -0.00013 1.89283 A26 1.92167 -0.00000 0.00000 0.00006 0.00006 1.92173 A27 1.92289 0.00001 0.00000 -0.00026 -0.00026 1.92263 A28 1.86208 0.00000 0.00000 0.00002 0.00002 1.86210 A29 1.91942 0.00009 0.00000 0.00236 0.00236 1.92178 A30 1.94519 -0.00068 0.00000 -0.00023 -0.00023 1.94496 A31 1.90311 0.00043 0.00000 -0.00288 -0.00288 1.90022 A32 1.91354 0.00027 0.00000 0.00300 0.00299 1.91653 A33 1.91372 -0.00012 0.00000 -0.00178 -0.00178 1.91194 A34 1.86805 0.00002 0.00000 -0.00064 -0.00064 1.86741 D1 -1.82213 -0.00190 0.00000 0.00000 0.00000 -1.82212 D2 1.36568 -0.00018 0.00000 0.03079 0.03083 1.39652 D3 0.10781 0.00094 0.00000 0.05025 0.05023 0.15803 D4 2.23368 0.00089 0.00000 0.05552 0.05550 2.28917 D5 -1.99110 0.00077 0.00000 0.05278 0.05276 -1.93834 D6 -3.08198 -0.00081 0.00000 0.01827 0.01829 -3.06369 D7 -0.95611 -0.00086 0.00000 0.02354 0.02356 -0.93255 D8 1.10230 -0.00098 0.00000 0.02081 0.02083 1.12313 D9 3.09977 0.00003 0.00000 0.03149 0.03149 3.13126 D10 0.99743 -0.00007 0.00000 0.02987 0.02987 1.02729 D11 -1.07326 0.00011 0.00000 0.03205 0.03204 -1.04121 D12 -3.13153 -0.00005 0.00000 0.00208 0.00208 -3.12944 D13 1.01855 -0.00005 0.00000 0.00179 0.00179 1.02034 D14 -0.99897 -0.00005 0.00000 0.00164 0.00163 -0.99734 D15 -1.04672 -0.00001 0.00000 0.00310 0.00310 -1.04362 D16 3.10336 -0.00001 0.00000 0.00281 0.00281 3.10617 D17 1.08583 -0.00001 0.00000 0.00265 0.00265 1.08848 D18 1.04135 0.00006 0.00000 0.00313 0.00313 1.04448 D19 -1.09176 0.00006 0.00000 0.00284 0.00284 -1.08893 D20 -3.10929 0.00005 0.00000 0.00268 0.00268 -3.10661 D21 -3.14111 0.00000 0.00000 -0.00012 -0.00012 -3.14123 D22 -1.01177 0.00000 0.00000 -0.00011 -0.00011 -1.01187 D23 1.01095 -0.00000 0.00000 -0.00013 -0.00013 1.01081 D24 -1.04518 0.00000 0.00000 -0.00015 -0.00015 -1.04533 D25 1.08417 -0.00000 0.00000 -0.00013 -0.00013 1.08403 D26 3.10688 -0.00000 0.00000 -0.00016 -0.00016 3.10672 D27 1.04587 0.00000 0.00000 -0.00013 -0.00013 1.04574 D28 -3.10797 -0.00000 0.00000 -0.00012 -0.00012 -3.10809 D29 -1.08526 -0.00000 0.00000 -0.00014 -0.00014 -1.08540 D30 3.13972 -0.00001 0.00000 -0.00045 -0.00045 3.13927 D31 -1.02494 0.00000 0.00000 0.00002 0.00002 -1.02493 D32 1.02416 0.00001 0.00000 -0.00008 -0.00008 1.02409 D33 1.01087 -0.00001 0.00000 -0.00054 -0.00054 1.01033 D34 3.12939 0.00000 0.00000 -0.00007 -0.00007 3.12932 D35 -1.10469 0.00001 0.00000 -0.00016 -0.00016 -1.10485 D36 -1.01372 -0.00001 0.00000 -0.00042 -0.00042 -1.01414 D37 1.10480 0.00000 0.00000 0.00006 0.00006 1.10486 D38 -3.12928 0.00001 0.00000 -0.00004 -0.00004 -3.12932 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.099949 0.001800 NO RMS Displacement 0.032557 0.001200 NO Predicted change in Energy=-5.100046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.709019 -0.620450 3.044440 2 6 0 -0.037672 -0.485932 2.054473 3 8 0 1.292085 -0.852558 2.039342 4 6 0 2.268567 0.200227 2.098883 5 6 0 6.171279 -0.035695 2.151221 6 6 0 4.778142 0.601829 2.162220 7 6 0 3.650834 -0.436009 2.084489 8 6 0 -0.565262 -0.018579 0.715680 9 1 0 -1.594422 0.328299 0.818465 10 1 0 0.055785 0.780722 0.297612 11 1 0 -0.529195 -0.855514 0.008509 12 1 0 2.116265 0.780834 3.019238 13 1 0 2.149266 0.882033 1.243093 14 1 0 3.751971 -1.035347 1.170198 15 1 0 3.720639 -1.134051 2.928217 16 1 0 4.659236 1.203409 3.074270 17 1 0 4.690944 1.302780 1.319859 18 1 0 6.957088 0.725657 2.207885 19 1 0 6.301972 -0.715135 3.001940 20 1 0 6.333880 -0.616522 1.235298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203676 0.000000 3 O 2.251335 1.379455 0.000000 4 C 3.230109 2.406559 1.437157 0.000000 5 C 6.962634 6.226005 4.948365 3.910186 0.000000 6 C 5.690449 4.938309 3.779277 2.542295 1.532119 7 C 4.468091 3.688965 2.395673 1.521731 2.552909 8 C 2.409571 1.512989 2.428443 3.160967 6.887819 9 H 2.576630 2.148059 3.349162 4.071677 7.887638 10 H 3.176991 2.167881 2.688804 2.911693 6.442179 11 H 3.050322 2.136388 2.727884 3.648524 7.082349 12 H 3.153800 2.678602 2.075437 1.098796 4.226501 13 H 3.697580 2.704138 2.092267 1.100668 4.224158 14 H 4.856475 3.930037 2.615313 2.142332 2.795489 15 H 4.460848 3.912594 2.601387 2.139300 2.795664 16 H 5.669701 5.094586 4.078699 2.770028 2.161868 17 H 5.986033 5.108714 4.088445 2.773159 2.161960 18 H 7.828220 7.100574 5.883149 4.719130 1.095612 19 H 7.011759 6.414150 5.103377 4.233410 1.096559 20 H 7.271549 6.425323 5.110959 4.235520 1.096683 6 7 8 9 10 6 C 0.000000 7 C 1.534266 0.000000 8 C 5.570399 4.452342 0.000000 9 H 6.518440 5.449742 1.090899 0.000000 10 H 5.080298 4.194966 1.095154 1.788619 0.000000 11 H 5.910173 4.685970 1.096290 1.786659 1.761548 12 H 2.802162 2.170106 3.624365 4.337901 3.413623 13 H 2.798982 2.167923 2.908252 3.808166 2.299318 14 H 2.171975 1.097890 4.458576 5.528758 4.209668 15 H 2.172174 1.097275 4.950610 5.902490 4.900775 16 H 1.099033 2.164309 5.861022 6.705424 5.392612 17 H 1.099321 2.165612 5.453322 6.380191 4.775169 18 H 2.182940 3.506567 7.704954 8.672757 7.161017 19 H 2.182105 2.819249 7.271250 8.258896 6.968920 20 H 2.182632 2.820009 6.944472 7.995274 6.499695 11 12 13 14 15 11 H 0.000000 12 H 4.329039 0.000000 13 H 3.423072 1.779332 0.000000 14 H 4.439622 3.064799 2.500064 0.000000 15 H 5.163658 2.499817 3.061609 1.761066 0.000000 16 H 6.368506 2.578430 3.123531 3.075817 2.523096 17 H 5.798942 3.128784 2.577411 2.524065 3.076760 18 H 7.961269 4.908656 4.906163 3.801409 3.801578 19 H 7.459570 4.445039 4.784293 3.155998 2.616143 20 H 6.975954 4.787830 4.444853 2.616468 3.156396 16 17 18 19 20 16 H 0.000000 17 H 1.757509 0.000000 18 H 2.501798 2.501414 0.000000 19 H 2.526782 3.081686 1.770757 0.000000 20 H 3.081947 2.527867 1.770807 1.769679 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4152326 0.6984703 0.6678256 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2605265165 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001075 -0.010698 -0.001827 Rot= 0.999989 0.004456 0.000519 0.001299 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314012479 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000182779 -0.000690255 -0.000188598 2 6 0.000264756 0.000973734 -0.000010229 3 8 -0.000121145 -0.000393180 0.000814095 4 6 0.000003123 0.000056676 -0.000604847 5 6 0.000020043 -0.000010743 -0.000001379 6 6 -0.000016440 0.000011551 0.000003056 7 6 -0.000007515 0.000001158 -0.000012137 8 6 0.000027332 0.000051493 0.000011970 9 1 -0.000006840 -0.000003094 -0.000013571 10 1 0.000015707 -0.000001753 0.000016231 11 1 0.000013947 -0.000005115 0.000003556 12 1 0.000006102 0.000011149 -0.000009898 13 1 -0.000011093 0.000000615 -0.000013336 14 1 0.000002420 -0.000000296 0.000002095 15 1 -0.000002780 0.000003764 0.000000665 16 1 -0.000002646 -0.000003947 -0.000000706 17 1 -0.000000707 -0.000002017 0.000001593 18 1 -0.000001103 -0.000000456 0.000001173 19 1 0.000000197 -0.000000463 -0.000000698 20 1 -0.000000579 0.000001178 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973734 RMS 0.000214909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951914 RMS 0.000128486 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.85D-05 DEPred=-5.10D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.1852D+00 3.5214D-01 Trust test= 9.52D-01 RLast= 1.17D-01 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00173 0.00232 0.00248 0.00291 Eigenvalues --- 0.03552 0.03972 0.04026 0.04163 0.04622 Eigenvalues --- 0.05174 0.05419 0.05470 0.05736 0.06172 Eigenvalues --- 0.06521 0.07961 0.08284 0.10707 0.11135 Eigenvalues --- 0.12791 0.13834 0.14314 0.14514 0.15002 Eigenvalues --- 0.15498 0.15954 0.16174 0.16600 0.17763 Eigenvalues --- 0.20912 0.23435 0.23939 0.25601 0.29082 Eigenvalues --- 0.29513 0.31496 0.33216 0.33941 0.34177 Eigenvalues --- 0.34429 0.34544 0.34738 0.34800 0.34839 Eigenvalues --- 0.34891 0.34994 0.35048 0.35545 0.35695 Eigenvalues --- 0.37245 0.42722 0.900171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.32155749D-07 EMin= 6.01535406D-04 Quartic linear search produced a step of -0.03881. Iteration 1 RMS(Cart)= 0.00513612 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27462 0.00002 0.00001 -0.00000 0.00001 2.27463 R2 2.60679 -0.00004 -0.00007 0.00005 -0.00003 2.60677 R3 2.85913 -0.00002 0.00004 -0.00009 -0.00005 2.85908 R4 2.71583 0.00002 0.00001 0.00013 0.00015 2.71598 R5 2.87565 -0.00001 0.00001 -0.00003 -0.00002 2.87563 R6 2.07642 -0.00000 -0.00000 -0.00001 -0.00001 2.07641 R7 2.07996 0.00001 -0.00002 0.00005 0.00003 2.07999 R8 2.89528 0.00002 0.00000 0.00004 0.00004 2.89532 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.07243 -0.00000 -0.00000 -0.00000 -0.00000 2.07243 R12 2.89934 -0.00000 -0.00000 -0.00000 -0.00000 2.89934 R13 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 R14 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07471 -0.00000 0.00000 -0.00001 -0.00001 2.07471 R16 2.07355 -0.00000 -0.00000 -0.00001 -0.00001 2.07354 R17 2.06150 0.00000 -0.00001 0.00001 0.00001 2.06151 R18 2.06954 0.00000 0.00001 0.00013 0.00013 2.06968 R19 2.07169 0.00000 -0.00001 -0.00011 -0.00011 2.07157 A1 2.11411 0.00003 -0.00017 0.00022 0.00005 2.11416 A2 2.17462 0.00004 0.00000 0.00030 0.00031 2.17493 A3 1.99164 -0.00009 0.00024 -0.00045 -0.00021 1.99144 A4 2.04860 -0.00009 0.00027 -0.00087 -0.00060 2.04799 A5 1.88653 -0.00000 -0.00005 0.00000 -0.00005 1.88648 A6 1.90456 0.00001 0.00001 0.00017 0.00018 1.90474 A7 1.92614 -0.00001 0.00007 -0.00027 -0.00019 1.92595 A8 1.93345 0.00000 -0.00003 0.00004 0.00001 1.93346 A9 1.92847 0.00001 -0.00003 0.00002 -0.00001 1.92846 A10 1.88484 -0.00000 0.00003 0.00003 0.00006 1.88491 A11 1.94190 -0.00000 -0.00000 -0.00001 -0.00001 1.94189 A12 1.93974 0.00000 0.00000 0.00001 0.00001 1.93975 A13 1.94034 -0.00000 -0.00000 -0.00000 -0.00001 1.94034 A14 1.88070 -0.00000 0.00000 0.00000 0.00000 1.88070 A15 1.88062 0.00000 0.00000 -0.00000 0.00000 1.88062 A16 1.87770 0.00000 0.00000 -0.00000 0.00000 1.87770 A17 1.96738 0.00000 -0.00000 0.00000 -0.00000 1.96738 A18 1.90932 0.00000 -0.00000 0.00000 0.00000 1.90933 A19 1.90916 -0.00000 -0.00000 0.00001 0.00001 1.90917 A20 1.91008 -0.00000 0.00000 -0.00002 -0.00001 1.91007 A21 1.91156 -0.00000 0.00000 -0.00001 -0.00001 1.91155 A22 1.85281 0.00000 0.00000 0.00002 0.00002 1.85283 A23 1.96505 0.00000 0.00000 0.00001 0.00001 1.96506 A24 1.89631 0.00000 -0.00001 0.00000 -0.00001 1.89630 A25 1.89283 -0.00000 0.00000 -0.00004 -0.00003 1.89279 A26 1.92173 -0.00000 -0.00000 -0.00000 -0.00001 1.92172 A27 1.92263 0.00000 0.00001 0.00002 0.00003 1.92266 A28 1.86210 0.00000 -0.00000 0.00001 0.00001 1.86211 A29 1.92178 0.00003 -0.00009 0.00027 0.00017 1.92195 A30 1.94496 -0.00004 0.00001 -0.00119 -0.00118 1.94377 A31 1.90022 -0.00002 0.00011 0.00071 0.00082 1.90104 A32 1.91653 0.00001 -0.00012 -0.00036 -0.00048 1.91605 A33 1.91194 0.00000 0.00007 0.00052 0.00059 1.91253 A34 1.86741 0.00001 0.00003 0.00010 0.00012 1.86753 D1 -1.82212 -0.00095 -0.00000 0.00000 0.00000 -1.82212 D2 1.39652 -0.00064 -0.00120 -0.00104 -0.00223 1.39428 D3 0.15803 0.00016 -0.00195 -0.00949 -0.01144 0.14660 D4 2.28917 0.00017 -0.00215 -0.01057 -0.01273 2.27645 D5 -1.93834 0.00015 -0.00205 -0.01073 -0.01277 -1.95111 D6 -3.06369 -0.00017 -0.00071 -0.00841 -0.00912 -3.07281 D7 -0.93255 -0.00016 -0.00091 -0.00950 -0.01042 -0.94296 D8 1.12313 -0.00018 -0.00081 -0.00965 -0.01046 1.11266 D9 3.13126 0.00000 -0.00122 -0.00326 -0.00448 3.12678 D10 1.02729 -0.00001 -0.00116 -0.00341 -0.00457 1.02273 D11 -1.04121 -0.00000 -0.00124 -0.00339 -0.00464 -1.04585 D12 -3.12944 -0.00001 -0.00008 -0.00059 -0.00067 -3.13011 D13 1.02034 -0.00001 -0.00007 -0.00059 -0.00066 1.01968 D14 -0.99734 -0.00001 -0.00006 -0.00059 -0.00065 -0.99799 D15 -1.04362 0.00001 -0.00012 -0.00036 -0.00048 -1.04409 D16 3.10617 0.00000 -0.00011 -0.00036 -0.00047 3.10570 D17 1.08848 0.00000 -0.00010 -0.00035 -0.00046 1.08803 D18 1.04448 0.00001 -0.00012 -0.00027 -0.00039 1.04408 D19 -1.08893 0.00000 -0.00011 -0.00028 -0.00039 -1.08931 D20 -3.10661 0.00000 -0.00010 -0.00027 -0.00038 -3.10698 D21 -3.14123 0.00000 0.00000 0.00004 0.00004 -3.14119 D22 -1.01187 -0.00000 0.00000 0.00002 0.00003 -1.01185 D23 1.01081 0.00000 0.00001 0.00005 0.00006 1.01087 D24 -1.04533 0.00000 0.00001 0.00004 0.00005 -1.04528 D25 1.08403 -0.00000 0.00001 0.00002 0.00003 1.08406 D26 3.10672 0.00000 0.00001 0.00005 0.00006 3.10678 D27 1.04574 0.00000 0.00001 0.00005 0.00005 1.04579 D28 -3.10809 -0.00000 0.00000 0.00003 0.00003 -3.10805 D29 -1.08540 0.00000 0.00001 0.00006 0.00006 -1.08534 D30 3.13927 -0.00000 0.00002 0.00018 0.00020 3.13946 D31 -1.02493 0.00000 -0.00000 0.00018 0.00018 -1.02474 D32 1.02409 0.00000 0.00000 0.00021 0.00021 1.02430 D33 1.01033 -0.00000 0.00002 0.00018 0.00021 1.01054 D34 3.12932 0.00000 0.00000 0.00019 0.00019 3.12952 D35 -1.10485 0.00000 0.00001 0.00021 0.00022 -1.10463 D36 -1.01414 -0.00000 0.00002 0.00018 0.00020 -1.01394 D37 1.10486 0.00000 -0.00000 0.00019 0.00019 1.10504 D38 -3.12932 0.00000 0.00000 0.00021 0.00021 -3.12910 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.019752 0.001800 NO RMS Displacement 0.005138 0.001200 NO Predicted change in Energy=-4.190342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.706779 -0.622913 3.045766 2 6 0 -0.037187 -0.487696 2.054698 3 8 0 1.292499 -0.854404 2.036840 4 6 0 2.268583 0.198909 2.095440 5 6 0 6.171315 -0.035707 2.152848 6 6 0 4.777961 0.601440 2.160626 7 6 0 3.651046 -0.436943 2.084529 8 6 0 -0.566103 -0.016424 0.717835 9 1 0 -1.598168 0.321708 0.820678 10 1 0 0.049378 0.791174 0.307364 11 1 0 -0.521226 -0.847779 0.004705 12 1 0 2.114812 0.781714 3.014153 13 1 0 2.150252 0.878533 1.237762 14 1 0 3.753446 -1.038861 1.172079 15 1 0 3.720009 -1.132540 2.930336 16 1 0 4.657899 1.205456 3.070912 17 1 0 4.691440 1.300058 1.316262 18 1 0 6.956832 0.726034 2.208316 19 1 0 6.301298 -0.712825 3.005525 20 1 0 6.335076 -0.618936 1.238661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203683 0.000000 3 O 2.251362 1.379441 0.000000 4 C 3.229750 2.406172 1.437234 0.000000 5 C 6.960624 6.225707 4.948391 3.910200 0.000000 6 C 5.689015 4.937924 3.779319 2.542295 1.532140 7 C 4.466452 3.688702 2.395682 1.521719 2.552923 8 C 2.409747 1.512961 2.428247 3.159051 6.888573 9 H 2.576413 2.148163 3.349365 4.073311 7.890963 10 H 3.173367 2.167067 2.691536 2.910819 6.447299 11 H 3.055004 2.136920 2.723823 3.640022 7.075598 12 H 3.152039 2.676389 2.075627 1.098791 4.226729 13 H 3.699438 2.705339 2.092209 1.100684 4.223999 14 H 4.855648 3.930865 2.614975 2.142309 2.795410 15 H 4.457521 3.911405 2.601634 2.139262 2.795788 16 H 5.667745 5.093456 4.079001 2.770111 2.161887 17 H 5.985797 5.108940 4.088244 2.773064 2.161984 18 H 7.826360 7.100215 5.883185 4.719140 1.095611 19 H 7.008769 6.413357 5.103574 4.233474 1.096559 20 H 7.270031 6.425642 5.110784 4.235482 1.096682 6 7 8 9 10 6 C 0.000000 7 C 1.534265 0.000000 8 C 5.569778 4.452980 0.000000 9 H 6.521406 5.452258 1.090903 0.000000 10 H 5.082330 4.199833 1.095225 1.788379 0.000000 11 H 5.901662 4.679989 1.096230 1.786985 1.761635 12 H 2.802387 2.170101 3.619034 4.336954 3.404822 13 H 2.798806 2.167919 2.906864 3.812436 2.299335 14 H 2.171968 1.097887 4.462087 5.533028 4.221005 15 H 2.172189 1.097270 4.950922 5.903262 4.904507 16 H 1.099032 2.164297 5.858341 6.706933 5.389554 17 H 1.099319 2.165600 5.452797 6.384508 4.777612 18 H 2.182951 3.506575 7.705020 8.676235 7.164551 19 H 2.182133 2.819252 7.271842 8.261076 6.973420 20 H 2.182646 2.820041 6.946981 7.999742 6.508895 11 12 13 14 15 11 H 0.000000 12 H 4.319806 0.000000 13 H 3.411360 1.779381 0.000000 14 H 4.435323 3.064776 2.500189 0.000000 15 H 5.160279 2.499610 3.061594 1.761068 0.000000 16 H 6.359303 2.578773 3.123398 3.075803 2.523019 17 H 5.788374 3.128981 2.577107 2.524117 3.076759 18 H 7.953247 4.908934 4.905960 3.801359 3.801662 19 H 7.454526 4.445265 4.784202 3.155847 2.616270 20 H 6.970214 4.787987 4.444678 2.616406 3.156601 16 17 18 19 20 16 H 0.000000 17 H 1.757518 0.000000 18 H 2.501801 2.501453 0.000000 19 H 2.526824 3.081712 1.770758 0.000000 20 H 3.081959 2.527864 1.770807 1.769679 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4136985 0.6986452 0.6679461 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2764792214 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000221 0.000887 0.000594 Rot= 1.000000 -0.000362 -0.000089 -0.000076 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314012785 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000186169 -0.000760916 -0.000224962 2 6 0.000249612 0.001096122 0.000012781 3 8 -0.000099195 -0.000382618 0.000869140 4 6 0.000011847 0.000041060 -0.000658431 5 6 0.000011405 -0.000005885 -0.000000972 6 6 -0.000010182 0.000004660 0.000004218 7 6 -0.000005468 -0.000000008 -0.000004060 8 6 -0.000002282 0.000023952 0.000008362 9 1 0.000008630 0.000003269 0.000003625 10 1 -0.000005491 -0.000014188 -0.000013876 11 1 0.000015203 -0.000003746 -0.000003658 12 1 0.000003769 -0.000000404 -0.000000030 13 1 0.000009598 -0.000001351 0.000006489 14 1 0.000000333 0.000000091 0.000000217 15 1 0.000000844 0.000001013 -0.000000459 16 1 -0.000000927 -0.000001433 -0.000000517 17 1 0.000001706 -0.000001043 0.000001154 18 1 -0.000000807 -0.000000268 0.000001253 19 1 -0.000001193 0.000000639 -0.000000930 20 1 -0.000001234 0.000001053 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096122 RMS 0.000233708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973481 RMS 0.000130075 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.07D-07 DEPred=-4.19D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 2.88D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00079 0.00172 0.00232 0.00248 0.00291 Eigenvalues --- 0.03551 0.03931 0.04024 0.04163 0.04622 Eigenvalues --- 0.05173 0.05419 0.05470 0.05712 0.06136 Eigenvalues --- 0.06488 0.07961 0.08286 0.10723 0.11144 Eigenvalues --- 0.12779 0.13825 0.14180 0.14512 0.14999 Eigenvalues --- 0.15391 0.16033 0.16591 0.16880 0.17762 Eigenvalues --- 0.20912 0.23087 0.24033 0.25692 0.29090 Eigenvalues --- 0.29518 0.31441 0.33213 0.33968 0.34197 Eigenvalues --- 0.34440 0.34570 0.34738 0.34801 0.34839 Eigenvalues --- 0.34892 0.34997 0.35049 0.35556 0.35905 Eigenvalues --- 0.37157 0.42670 0.899761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.28079467D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76743 0.23257 Iteration 1 RMS(Cart)= 0.00099055 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27463 0.00000 -0.00000 -0.00000 -0.00000 2.27463 R2 2.60677 0.00001 0.00001 0.00003 0.00004 2.60680 R3 2.85908 0.00000 0.00001 -0.00005 -0.00004 2.85904 R4 2.71598 0.00002 -0.00003 0.00002 -0.00001 2.71597 R5 2.87563 -0.00001 0.00001 -0.00001 -0.00001 2.87563 R6 2.07641 -0.00000 0.00000 -0.00001 -0.00000 2.07641 R7 2.07999 -0.00001 -0.00001 -0.00000 -0.00001 2.07998 R8 2.89532 0.00001 -0.00001 0.00004 0.00003 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07040 R10 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07219 R11 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R12 2.89934 -0.00000 0.00000 -0.00000 -0.00000 2.89934 R13 2.07687 -0.00000 0.00000 -0.00001 -0.00000 2.07686 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07470 R16 2.07354 -0.00000 0.00000 -0.00000 -0.00000 2.07354 R17 2.06151 -0.00001 -0.00000 -0.00001 -0.00002 2.06149 R18 2.06968 -0.00001 -0.00003 -0.00002 -0.00005 2.06962 R19 2.07157 0.00001 0.00003 0.00002 0.00005 2.07162 A1 2.11416 -0.00002 -0.00001 -0.00009 -0.00010 2.11406 A2 2.17493 -0.00000 -0.00007 0.00021 0.00014 2.17507 A3 1.99144 -0.00001 0.00005 -0.00011 -0.00006 1.99138 A4 2.04799 0.00005 0.00014 0.00010 0.00024 2.04823 A5 1.88648 -0.00001 0.00001 -0.00004 -0.00003 1.88645 A6 1.90474 0.00000 -0.00004 0.00006 0.00001 1.90475 A7 1.92595 0.00001 0.00004 0.00003 0.00007 1.92602 A8 1.93346 -0.00000 -0.00000 -0.00001 -0.00001 1.93345 A9 1.92846 -0.00001 0.00000 -0.00003 -0.00003 1.92843 A10 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A11 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94189 A12 1.93975 -0.00000 -0.00000 -0.00001 -0.00001 1.93974 A13 1.94034 -0.00000 0.00000 -0.00001 -0.00001 1.94033 A14 1.88070 0.00000 -0.00000 0.00001 0.00001 1.88071 A15 1.88062 0.00000 -0.00000 0.00001 0.00001 1.88063 A16 1.87770 0.00000 -0.00000 0.00001 0.00001 1.87771 A17 1.96738 -0.00000 0.00000 -0.00001 -0.00000 1.96737 A18 1.90933 0.00000 -0.00000 0.00001 0.00001 1.90934 A19 1.90917 -0.00000 -0.00000 -0.00002 -0.00002 1.90915 A20 1.91007 -0.00000 0.00000 -0.00001 -0.00000 1.91006 A21 1.91155 0.00000 0.00000 0.00001 0.00001 1.91157 A22 1.85283 0.00000 -0.00000 0.00001 0.00001 1.85284 A23 1.96506 -0.00000 -0.00000 0.00000 -0.00000 1.96506 A24 1.89630 0.00000 0.00000 0.00001 0.00001 1.89631 A25 1.89279 0.00000 0.00001 -0.00001 -0.00000 1.89279 A26 1.92172 0.00000 0.00000 0.00001 0.00001 1.92173 A27 1.92266 -0.00000 -0.00001 -0.00001 -0.00002 1.92264 A28 1.86211 0.00000 -0.00000 0.00001 0.00000 1.86212 A29 1.92195 -0.00000 -0.00004 0.00013 0.00009 1.92204 A30 1.94377 0.00002 0.00028 -0.00002 0.00026 1.94403 A31 1.90104 -0.00001 -0.00019 -0.00014 -0.00033 1.90072 A32 1.91605 -0.00000 0.00011 0.00007 0.00019 1.91623 A33 1.91253 0.00001 -0.00014 0.00007 -0.00006 1.91247 A34 1.86753 -0.00001 -0.00003 -0.00013 -0.00016 1.86737 D1 -1.82212 -0.00097 -0.00000 0.00000 -0.00000 -1.82212 D2 1.39428 -0.00060 0.00052 -0.00028 0.00024 1.39452 D3 0.14660 0.00019 0.00266 0.00001 0.00266 0.14926 D4 2.27645 0.00020 0.00296 0.00018 0.00314 2.27958 D5 -1.95111 0.00019 0.00297 -0.00008 0.00289 -1.94822 D6 -3.07281 -0.00019 0.00212 0.00028 0.00240 -3.07041 D7 -0.94296 -0.00019 0.00242 0.00045 0.00287 -0.94009 D8 1.11266 -0.00020 0.00243 0.00019 0.00263 1.11529 D9 3.12678 0.00000 0.00104 -0.00070 0.00035 3.12712 D10 1.02273 0.00000 0.00106 -0.00069 0.00037 1.02309 D11 -1.04585 -0.00001 0.00108 -0.00075 0.00033 -1.04552 D12 -3.13011 0.00000 0.00016 -0.00003 0.00012 -3.12998 D13 1.01968 0.00000 0.00015 -0.00005 0.00010 1.01979 D14 -0.99799 0.00000 0.00015 -0.00005 0.00010 -0.99789 D15 -1.04409 0.00000 0.00011 0.00000 0.00012 -1.04398 D16 3.10570 0.00000 0.00011 -0.00001 0.00010 3.10579 D17 1.08803 0.00000 0.00011 -0.00002 0.00009 1.08812 D18 1.04408 -0.00000 0.00009 -0.00002 0.00007 1.04416 D19 -1.08931 -0.00000 0.00009 -0.00003 0.00006 -1.08926 D20 -3.10698 -0.00000 0.00009 -0.00004 0.00005 -3.10694 D21 -3.14119 0.00000 -0.00001 0.00004 0.00003 -3.14116 D22 -1.01185 0.00000 -0.00001 0.00004 0.00003 -1.01182 D23 1.01087 0.00000 -0.00001 0.00005 0.00003 1.01090 D24 -1.04528 0.00000 -0.00001 0.00004 0.00003 -1.04525 D25 1.08406 -0.00000 -0.00001 0.00003 0.00003 1.08409 D26 3.10678 0.00000 -0.00001 0.00004 0.00003 3.10681 D27 1.04579 0.00000 -0.00001 0.00004 0.00003 1.04582 D28 -3.10805 -0.00000 -0.00001 0.00003 0.00002 -3.10803 D29 -1.08534 -0.00000 -0.00001 0.00004 0.00003 -1.08531 D30 3.13946 0.00000 -0.00005 0.00003 -0.00001 3.13945 D31 -1.02474 0.00000 -0.00004 0.00005 0.00001 -1.02474 D32 1.02430 0.00000 -0.00005 0.00005 0.00000 1.02430 D33 1.01054 -0.00000 -0.00005 0.00003 -0.00002 1.01052 D34 3.12952 0.00000 -0.00004 0.00005 0.00000 3.12952 D35 -1.10463 -0.00000 -0.00005 0.00005 0.00000 -1.10463 D36 -1.01394 -0.00000 -0.00005 0.00002 -0.00003 -1.01397 D37 1.10504 -0.00000 -0.00004 0.00003 -0.00001 1.10503 D38 -3.12910 -0.00000 -0.00005 0.00004 -0.00001 -3.12912 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004127 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-3.608076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.706894 -0.623130 3.045650 2 6 0 -0.037291 -0.487640 2.054630 3 8 0 1.292490 -0.854081 2.036916 4 6 0 2.268604 0.199185 2.095735 5 6 0 6.171334 -0.035693 2.152741 6 6 0 4.778006 0.601544 2.160895 7 6 0 3.651026 -0.436740 2.084430 8 6 0 -0.566124 -0.016679 0.717647 9 1 0 -1.597465 0.323565 0.820701 10 1 0 0.050750 0.788991 0.305553 11 1 0 -0.523374 -0.849119 0.005615 12 1 0 2.114996 0.781686 3.014666 13 1 0 2.150250 0.879126 1.238318 14 1 0 3.753320 -1.038279 1.171720 15 1 0 3.720025 -1.132693 2.929940 16 1 0 4.658037 1.205171 3.071448 17 1 0 4.691485 1.300528 1.316836 18 1 0 6.956900 0.725975 2.208516 19 1 0 6.301314 -0.713208 3.005100 20 1 0 6.334994 -0.618509 1.238276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203681 0.000000 3 O 2.251316 1.379461 0.000000 4 C 3.229881 2.406361 1.437229 0.000000 5 C 6.960775 6.225826 4.948362 3.910207 0.000000 6 C 5.689178 4.938086 3.779290 2.542289 1.532156 7 C 4.466559 3.688788 2.395646 1.521716 2.552931 8 C 2.409812 1.512941 2.428200 3.159336 6.888628 9 H 2.576770 2.148203 3.349309 4.072797 7.890351 10 H 3.174309 2.167211 2.690580 2.910584 6.446220 11 H 3.053942 2.136681 2.724623 3.641797 7.077495 12 H 3.152385 2.676789 2.075631 1.098789 4.226689 13 H 3.699526 2.705504 2.092252 1.100678 4.224001 14 H 4.855664 3.930835 2.614990 2.142312 2.795421 15 H 4.457651 3.911481 2.601546 2.139257 2.795777 16 H 5.667966 5.093686 4.078931 2.770093 2.161905 17 H 5.985963 5.109130 4.088278 2.773083 2.161984 18 H 7.826533 7.100370 5.883159 4.719147 1.095611 19 H 7.008904 6.413438 5.103483 4.233456 1.096557 20 H 7.270131 6.425696 5.110788 4.235491 1.096680 6 7 8 9 10 6 C 0.000000 7 C 1.534263 0.000000 8 C 5.569998 4.452965 0.000000 9 H 6.520738 5.451764 1.090895 0.000000 10 H 5.081769 4.198667 1.095198 1.788467 0.000000 11 H 5.903751 4.681575 1.096254 1.786959 1.761529 12 H 2.802320 2.170090 3.619680 4.336557 3.405944 13 H 2.798803 2.167888 2.907276 3.811617 2.299147 14 H 2.171974 1.097886 4.461775 5.532516 4.218789 15 H 2.172172 1.097269 4.950838 5.902989 4.903453 16 H 1.099029 2.164290 5.858767 6.706296 5.389849 17 H 1.099318 2.165607 5.453120 6.383691 4.777111 18 H 2.182964 3.506581 7.705201 8.675548 7.163808 19 H 2.182137 2.819236 7.271815 8.260582 6.972352 20 H 2.182652 2.820053 6.946846 7.999111 6.507130 11 12 13 14 15 11 H 0.000000 12 H 4.321447 0.000000 13 H 3.413891 1.779368 0.000000 14 H 4.436856 3.064772 2.500142 0.000000 15 H 5.161252 2.499629 3.061567 1.761068 0.000000 16 H 6.361325 2.578686 3.123406 3.075801 2.522995 17 H 5.790945 3.128917 2.577134 2.524130 3.076752 18 H 7.955388 4.908872 4.905979 3.801377 3.801640 19 H 7.455987 4.445229 4.784180 3.155825 2.616232 20 H 6.972076 4.787953 4.444659 2.616425 3.156608 16 17 18 19 20 16 H 0.000000 17 H 1.757520 0.000000 18 H 2.501810 2.501461 0.000000 19 H 2.526844 3.081706 1.770759 0.000000 20 H 3.081966 2.527844 1.770811 1.769681 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4138348 0.6986187 0.6679215 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2734070437 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000013 0.000076 -0.000046 Rot= 1.000000 -0.000010 0.000007 -0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314012821 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000206584 -0.000749580 -0.000240378 2 6 0.000300080 0.001106712 0.000038200 3 8 -0.000098136 -0.000392895 0.000857550 4 6 0.000002766 0.000036445 -0.000653297 5 6 0.000002631 -0.000001489 0.000000298 6 6 -0.000001860 0.000000520 0.000001312 7 6 -0.000001228 0.000000304 -0.000001199 8 6 0.000003011 0.000000788 -0.000002196 9 1 0.000001305 0.000000365 0.000000089 10 1 -0.000002212 0.000000312 -0.000000510 11 1 0.000000378 -0.000000038 -0.000002706 12 1 0.000000537 -0.000000372 0.000000561 13 1 -0.000000353 0.000000114 0.000000719 14 1 0.000000508 -0.000000132 -0.000000291 15 1 0.000000256 -0.000000222 -0.000000500 16 1 -0.000000066 -0.000000644 0.000000495 17 1 0.000000277 0.000000090 0.000000834 18 1 -0.000000597 -0.000000284 0.000000865 19 1 -0.000000215 -0.000000508 -0.000000028 20 1 -0.000000497 0.000000514 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106712 RMS 0.000234742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977176 RMS 0.000130274 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-08 DEPred=-3.61D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 6.86D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00083 0.00178 0.00232 0.00248 0.00292 Eigenvalues --- 0.03551 0.04007 0.04065 0.04163 0.04622 Eigenvalues --- 0.05174 0.05420 0.05470 0.05770 0.06111 Eigenvalues --- 0.06484 0.07963 0.08282 0.10718 0.11150 Eigenvalues --- 0.12767 0.13845 0.14116 0.14507 0.15013 Eigenvalues --- 0.15349 0.15985 0.16559 0.16683 0.17762 Eigenvalues --- 0.20908 0.22409 0.24008 0.25630 0.29090 Eigenvalues --- 0.29523 0.31343 0.33198 0.33912 0.34085 Eigenvalues --- 0.34421 0.34472 0.34736 0.34803 0.34839 Eigenvalues --- 0.34895 0.34994 0.35048 0.35486 0.35581 Eigenvalues --- 0.36691 0.42556 0.899101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.03714691D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.61221 0.30516 0.08263 Iteration 1 RMS(Cart)= 0.00018844 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27463 0.00000 0.00000 0.00000 0.00000 2.27463 R2 2.60680 -0.00000 -0.00001 0.00001 0.00000 2.60681 R3 2.85904 0.00000 0.00002 -0.00001 0.00000 2.85905 R4 2.71597 0.00000 -0.00001 0.00001 0.00000 2.71597 R5 2.87563 -0.00000 0.00000 -0.00001 -0.00000 2.87562 R6 2.07641 0.00000 0.00000 -0.00000 0.00000 2.07641 R7 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 R8 2.89536 0.00000 -0.00002 0.00002 0.00000 2.89536 R9 2.07040 -0.00000 0.00000 -0.00000 -0.00000 2.07040 R10 2.07219 -0.00000 0.00000 -0.00000 -0.00000 2.07219 R11 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 R12 2.89934 -0.00000 0.00000 -0.00000 0.00000 2.89934 R13 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 R14 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 R15 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 R16 2.07354 -0.00000 0.00000 -0.00000 0.00000 2.07354 R17 2.06149 -0.00000 0.00001 -0.00001 -0.00000 2.06149 R18 2.06962 -0.00000 0.00001 -0.00001 -0.00000 2.06962 R19 2.07162 0.00000 -0.00001 0.00001 0.00000 2.07162 A1 2.11406 0.00001 0.00003 -0.00005 -0.00001 2.11405 A2 2.17507 -0.00003 -0.00008 0.00009 0.00001 2.17508 A3 1.99138 -0.00001 0.00004 -0.00005 -0.00001 1.99138 A4 2.04823 0.00000 -0.00004 0.00005 0.00000 2.04824 A5 1.88645 0.00000 0.00002 -0.00001 0.00000 1.88645 A6 1.90475 0.00000 -0.00002 0.00002 -0.00000 1.90475 A7 1.92602 -0.00000 -0.00001 0.00001 0.00000 1.92602 A8 1.93345 -0.00000 0.00000 -0.00000 0.00000 1.93345 A9 1.92843 0.00000 0.00001 -0.00001 0.00000 1.92843 A10 1.88490 0.00000 -0.00000 -0.00000 -0.00000 1.88489 A11 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94189 A12 1.93974 0.00000 0.00000 -0.00000 0.00000 1.93974 A13 1.94033 -0.00000 0.00000 -0.00001 -0.00000 1.94032 A14 1.88071 0.00000 -0.00000 0.00000 0.00000 1.88071 A15 1.88063 0.00000 -0.00000 0.00001 0.00000 1.88064 A16 1.87771 0.00000 -0.00000 0.00001 0.00000 1.87771 A17 1.96737 -0.00000 0.00000 -0.00000 -0.00000 1.96737 A18 1.90934 0.00000 -0.00000 0.00000 0.00000 1.90934 A19 1.90915 -0.00000 0.00001 -0.00001 -0.00000 1.90915 A20 1.91006 0.00000 0.00000 -0.00000 0.00000 1.91006 A21 1.91157 0.00000 -0.00000 0.00001 0.00000 1.91157 A22 1.85284 -0.00000 -0.00000 0.00001 0.00000 1.85284 A23 1.96506 -0.00000 -0.00000 -0.00000 -0.00000 1.96506 A24 1.89631 0.00000 -0.00000 0.00001 0.00001 1.89631 A25 1.89279 0.00000 0.00000 -0.00000 -0.00000 1.89279 A26 1.92173 0.00000 -0.00000 0.00001 0.00000 1.92174 A27 1.92264 -0.00000 0.00001 -0.00001 -0.00001 1.92263 A28 1.86212 -0.00000 -0.00000 0.00000 -0.00000 1.86212 A29 1.92204 -0.00000 -0.00005 0.00004 -0.00001 1.92203 A30 1.94403 0.00000 -0.00000 0.00001 0.00001 1.94404 A31 1.90072 0.00000 0.00006 -0.00005 0.00001 1.90072 A32 1.91623 -0.00000 -0.00003 0.00002 -0.00002 1.91622 A33 1.91247 0.00000 -0.00002 0.00003 0.00001 1.91247 A34 1.86737 -0.00000 0.00005 -0.00005 0.00000 1.86737 D1 -1.82212 -0.00098 0.00000 0.00000 -0.00000 -1.82212 D2 1.39452 -0.00060 0.00009 -0.00004 0.00005 1.39457 D3 0.14926 0.00019 -0.00009 -0.00003 -0.00012 0.14914 D4 2.27958 0.00019 -0.00016 0.00002 -0.00014 2.27944 D5 -1.94822 0.00019 -0.00007 -0.00006 -0.00013 -1.94835 D6 -3.07041 -0.00019 -0.00018 0.00000 -0.00018 -3.07059 D7 -0.94009 -0.00020 -0.00025 0.00006 -0.00020 -0.94029 D8 1.11529 -0.00019 -0.00015 -0.00003 -0.00018 1.11511 D9 3.12712 0.00000 0.00024 0.00004 0.00028 3.12740 D10 1.02309 0.00000 0.00023 0.00004 0.00028 1.02337 D11 -1.04552 0.00000 0.00026 0.00003 0.00028 -1.04524 D12 -3.12998 0.00000 0.00001 0.00004 0.00004 -3.12994 D13 1.01979 -0.00000 0.00001 0.00002 0.00004 1.01982 D14 -0.99789 -0.00000 0.00002 0.00002 0.00003 -0.99786 D15 -1.04398 0.00000 -0.00001 0.00005 0.00004 -1.04393 D16 3.10579 0.00000 0.00000 0.00003 0.00003 3.10583 D17 1.08812 -0.00000 0.00000 0.00003 0.00003 1.08815 D18 1.04416 0.00000 0.00000 0.00004 0.00004 1.04420 D19 -1.08926 0.00000 0.00001 0.00002 0.00003 -1.08922 D20 -3.10694 -0.00000 0.00001 0.00002 0.00003 -3.10691 D21 -3.14116 -0.00000 -0.00002 0.00002 0.00000 -3.14115 D22 -1.01182 0.00000 -0.00001 0.00002 0.00000 -1.01181 D23 1.01090 -0.00000 -0.00002 0.00002 0.00000 1.01091 D24 -1.04525 -0.00000 -0.00002 0.00002 0.00000 -1.04524 D25 1.08409 0.00000 -0.00001 0.00002 0.00000 1.08410 D26 3.10681 -0.00000 -0.00002 0.00002 0.00000 3.10681 D27 1.04582 0.00000 -0.00002 0.00002 0.00001 1.04582 D28 -3.10803 0.00000 -0.00001 0.00002 0.00001 -3.10802 D29 -1.08531 0.00000 -0.00002 0.00002 0.00001 -1.08530 D30 3.13945 -0.00000 -0.00001 0.00001 -0.00000 3.13945 D31 -1.02474 0.00000 -0.00002 0.00003 0.00001 -1.02473 D32 1.02430 0.00000 -0.00002 0.00003 0.00001 1.02431 D33 1.01052 -0.00000 -0.00001 0.00001 -0.00000 1.01052 D34 3.12952 0.00000 -0.00002 0.00003 0.00001 3.12953 D35 -1.10463 -0.00000 -0.00002 0.00002 0.00000 -1.10462 D36 -1.01397 -0.00000 -0.00000 0.00000 -0.00000 -1.01398 D37 1.10503 0.00000 -0.00001 0.00002 0.00001 1.10504 D38 -3.12912 -0.00000 -0.00001 0.00002 0.00000 -3.12911 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-8.532739D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2037 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3795 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5129 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4372 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5217 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1007 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0952 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.1268 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.6222 -DE/DX = 0.0 ! ! A3 A(3,2,8) 114.0978 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.3552 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.0854 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1343 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.353 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.7785 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.4907 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9966 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.262 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1389 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1725 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7565 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7523 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5846 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7221 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3968 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3863 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4386 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5246 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1597 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5895 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6503 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4489 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1073 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1592 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6915 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.1248 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.3847 -DE/DX = 0.0 ! ! A31 A(2,8,11) 108.903 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.7922 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.5763 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9925 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -104.4 -DE/DX = -0.001 ! ! D2 D(8,2,3,4) 79.9002 -DE/DX = -0.0006 ! ! D3 D(1,2,8,9) 8.552 -DE/DX = 0.0002 ! ! D4 D(1,2,8,10) 130.6105 -DE/DX = 0.0002 ! ! D5 D(1,2,8,11) -111.625 -DE/DX = 0.0002 ! ! D6 D(3,2,8,9) -175.9216 -DE/DX = -0.0002 ! ! D7 D(3,2,8,10) -53.8631 -DE/DX = -0.0002 ! ! D8 D(3,2,8,11) 63.9014 -DE/DX = -0.0002 ! ! D9 D(2,3,4,7) 179.171 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.6189 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.904 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.3349 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.4295 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.175 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8155 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9489 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3444 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8258 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4098 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0143 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.975 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9728 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9204 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8883 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1139 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0071 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.921 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0768 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1837 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8771 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7131 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6882 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8984 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3082 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2905 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0963 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3135 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2852 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01457578 RMS(Int)= 0.00407223 Iteration 2 RMS(Cart)= 0.00015289 RMS(Int)= 0.00407036 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00407036 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00407036 Iteration 1 RMS(Cart)= 0.00556776 RMS(Int)= 0.00155553 Iteration 2 RMS(Cart)= 0.00212779 RMS(Int)= 0.00172950 Iteration 3 RMS(Cart)= 0.00081337 RMS(Int)= 0.00187389 Iteration 4 RMS(Cart)= 0.00031096 RMS(Int)= 0.00193765 Iteration 5 RMS(Cart)= 0.00011889 RMS(Int)= 0.00196312 Iteration 6 RMS(Cart)= 0.00004546 RMS(Int)= 0.00197301 Iteration 7 RMS(Cart)= 0.00001738 RMS(Int)= 0.00197682 Iteration 8 RMS(Cart)= 0.00000664 RMS(Int)= 0.00197827 Iteration 9 RMS(Cart)= 0.00000254 RMS(Int)= 0.00197883 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00197905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.687339 -0.568619 3.056974 2 6 0 -0.035444 -0.477436 2.049138 3 8 0 1.293718 -0.845777 2.025269 4 6 0 2.271612 0.204761 2.101061 5 6 0 6.173963 -0.037515 2.152883 6 6 0 4.781699 0.601823 2.172008 7 6 0 3.652966 -0.433194 2.078809 8 6 0 -0.578382 -0.034211 0.708306 9 1 0 -1.604063 0.320915 0.817539 10 1 0 0.041705 0.753307 0.266896 11 1 0 -0.555839 -0.884917 0.017187 12 1 0 2.119275 0.772325 3.029513 13 1 0 2.154109 0.898920 1.254983 14 1 0 3.753980 -1.019784 1.156268 15 1 0 3.721068 -1.143106 2.912719 16 1 0 4.663016 1.190558 3.092437 17 1 0 4.696087 1.314777 1.339609 18 1 0 6.960812 0.721832 2.220951 19 1 0 6.303074 -0.729217 2.993916 20 1 0 6.336367 -0.605444 1.228866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203750 0.000000 3 O 2.250738 1.379463 0.000000 4 C 3.204259 2.406366 1.437237 0.000000 5 C 6.940959 6.225836 4.948369 3.910208 0.000000 6 C 5.662462 4.938093 3.779297 2.542288 1.532161 7 C 4.451224 3.688795 2.395650 1.521717 2.552934 8 C 2.411163 1.512964 2.428536 3.181090 6.905141 9 H 2.578124 2.148200 3.349167 4.084332 7.899955 10 H 3.172307 2.167272 2.686350 2.938970 6.464281 11 H 3.059026 2.136744 2.730346 3.677554 7.111225 12 H 3.110621 2.676911 2.075645 1.098799 4.226679 13 H 3.670786 2.705399 2.092267 1.100687 4.224022 14 H 4.851964 3.930789 2.615020 2.142327 2.795427 15 H 4.448022 3.911557 2.601538 2.139266 2.795778 16 H 5.632252 5.093742 4.078931 2.770097 2.161917 17 H 5.956324 5.109094 4.088304 2.773089 2.161995 18 H 7.801180 7.100378 5.883165 4.719146 1.095615 19 H 6.992542 6.413487 5.103480 4.233461 1.096566 20 H 7.257808 6.425668 5.110804 4.235492 1.096689 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.592622 4.465621 0.000000 9 H 6.533869 5.458556 1.090903 0.000000 10 H 5.110766 4.210940 1.095233 1.788497 0.000000 11 H 5.944994 4.708331 1.096290 1.786999 1.761587 12 H 2.802300 2.170098 3.649089 4.354290 3.456690 13 H 2.798826 2.167900 2.938723 3.827441 2.336615 14 H 2.171991 1.097895 4.465578 5.533610 4.209016 15 H 2.172181 1.097279 4.957253 5.906789 4.912685 16 H 1.099038 2.164305 5.886968 6.723669 5.434279 17 H 1.099327 2.165622 5.480723 6.399391 4.809286 18 H 2.182964 3.506584 7.726521 8.688347 7.189809 19 H 2.182151 2.819242 7.284331 8.268144 6.988509 20 H 2.182660 2.820055 6.957804 8.004858 6.511095 11 12 13 14 15 11 H 0.000000 12 H 4.356236 0.000000 13 H 3.472468 1.779381 0.000000 14 H 4.459847 3.064795 2.500152 0.000000 15 H 5.171335 2.499652 3.061589 1.761083 0.000000 16 H 6.403219 2.578662 3.123445 3.075827 2.523005 17 H 5.845527 3.128896 2.577159 2.524154 3.076772 18 H 7.996140 4.908849 4.906001 3.801388 3.801641 19 H 7.478626 4.445231 4.784206 3.155830 2.616229 20 H 7.003483 4.787948 4.444668 2.616423 3.156617 16 17 18 19 20 16 H 0.000000 17 H 1.757535 0.000000 18 H 2.501811 2.501465 0.000000 19 H 2.526862 3.081728 1.770773 0.000000 20 H 3.081984 2.527851 1.770826 1.769697 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4021893 0.6985820 0.6686118 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2617249905 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.006978 -0.009967 -0.005372 Rot= 0.999989 0.004536 0.000220 0.001380 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313911890 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000952997 -0.001278943 -0.000581390 2 6 0.001340328 0.004050496 0.001560656 3 8 0.000089262 -0.001337505 -0.000884681 4 6 -0.000190025 -0.000014301 0.000062259 5 6 0.000000655 -0.000002463 -0.000004369 6 6 -0.000011748 0.000011704 0.000011870 7 6 -0.000014803 -0.000024232 -0.000054918 8 6 -0.000212297 -0.001341511 -0.000023228 9 1 -0.000056571 -0.000104661 0.000001316 10 1 0.000299890 -0.000079187 0.000280139 11 1 -0.000046687 0.000116493 -0.000221729 12 1 -0.000066391 0.000021500 -0.000021427 13 1 -0.000187451 -0.000017670 -0.000134157 14 1 0.000015904 -0.000000283 0.000008026 15 1 -0.000007236 0.000009228 0.000006199 16 1 -0.000002204 -0.000007313 -0.000011292 17 1 0.000001768 -0.000003142 0.000005710 18 1 0.000000368 -0.000002157 0.000000989 19 1 -0.000000876 0.000002606 -0.000003157 20 1 0.000001111 0.000001339 0.000003183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004050496 RMS 0.000686818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231270 RMS 0.000318611 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.00178 0.00232 0.00248 0.00292 Eigenvalues --- 0.03551 0.04007 0.04067 0.04163 0.04622 Eigenvalues --- 0.05174 0.05420 0.05470 0.05770 0.06111 Eigenvalues --- 0.06484 0.07963 0.08282 0.10718 0.11150 Eigenvalues --- 0.12767 0.13844 0.14111 0.14506 0.15013 Eigenvalues --- 0.15350 0.15985 0.16559 0.16682 0.17762 Eigenvalues --- 0.20908 0.22413 0.24008 0.25641 0.29091 Eigenvalues --- 0.29523 0.31343 0.33198 0.33926 0.34087 Eigenvalues --- 0.34421 0.34472 0.34736 0.34803 0.34839 Eigenvalues --- 0.34895 0.34994 0.35048 0.35498 0.35584 Eigenvalues --- 0.36689 0.42559 0.899101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.76892122D-05 EMin= 8.25328875D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01341323 RMS(Int)= 0.00009142 Iteration 2 RMS(Cart)= 0.00013504 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001901 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27476 0.00013 0.00000 -0.00030 -0.00030 2.27446 R2 2.60681 0.00002 0.00000 0.00154 0.00154 2.60835 R3 2.85909 -0.00044 0.00000 -0.00111 -0.00111 2.85798 R4 2.71598 -0.00034 0.00000 0.00006 0.00006 2.71604 R5 2.87563 -0.00001 0.00000 -0.00013 -0.00013 2.87550 R6 2.07643 0.00000 0.00000 -0.00005 -0.00005 2.07637 R7 2.08000 0.00011 0.00000 0.00049 0.00049 2.08049 R8 2.89536 0.00000 0.00000 -0.00009 -0.00009 2.89527 R9 2.07041 -0.00000 0.00000 0.00001 0.00001 2.07042 R10 2.07221 -0.00000 0.00000 0.00000 0.00000 2.07221 R11 2.07244 -0.00000 0.00000 0.00001 0.00001 2.07245 R12 2.89935 -0.00001 0.00000 -0.00000 -0.00000 2.89935 R13 2.07688 -0.00001 0.00000 -0.00003 -0.00003 2.07685 R14 2.07743 -0.00001 0.00000 -0.00002 -0.00002 2.07741 R15 2.07472 -0.00001 0.00000 -0.00002 -0.00002 2.07470 R16 2.07356 -0.00000 0.00000 0.00006 0.00006 2.07362 R17 2.06151 0.00002 0.00000 0.00011 0.00011 2.06162 R18 2.06969 -0.00000 0.00000 0.00024 0.00024 2.06993 R19 2.07169 0.00005 0.00000 -0.00009 -0.00009 2.07160 A1 2.11305 0.00123 0.00000 0.00462 0.00451 2.11756 A2 2.17711 -0.00024 0.00000 0.00017 0.00007 2.17719 A3 1.99178 -0.00106 0.00000 -0.00602 -0.00612 1.98566 A4 2.04823 -0.00114 0.00000 -0.00755 -0.00755 2.04068 A5 1.88644 0.00011 0.00000 0.00092 0.00092 1.88736 A6 1.90475 -0.00004 0.00000 0.00043 0.00043 1.90519 A7 1.92603 -0.00020 0.00000 -0.00233 -0.00233 1.92369 A8 1.93345 0.00004 0.00000 0.00070 0.00070 1.93414 A9 1.92843 0.00009 0.00000 0.00053 0.00053 1.92897 A10 1.88489 -0.00002 0.00000 -0.00028 -0.00028 1.88462 A11 1.94188 0.00000 0.00000 0.00006 0.00006 1.94194 A12 1.93974 -0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94032 0.00000 0.00000 0.00009 0.00009 1.94041 A14 1.88071 -0.00000 0.00000 -0.00005 -0.00005 1.88066 A15 1.88064 -0.00000 0.00000 -0.00006 -0.00006 1.88058 A16 1.87771 -0.00000 0.00000 -0.00005 -0.00005 1.87766 A17 1.96736 0.00000 0.00000 0.00008 0.00008 1.96745 A18 1.90934 0.00000 0.00000 0.00003 0.00003 1.90936 A19 1.90915 -0.00000 0.00000 0.00005 0.00005 1.90920 A20 1.91007 -0.00000 0.00000 -0.00004 -0.00004 1.91003 A21 1.91157 0.00000 0.00000 -0.00009 -0.00009 1.91148 A22 1.85284 -0.00000 0.00000 -0.00004 -0.00004 1.85280 A23 1.96505 -0.00002 0.00000 -0.00002 -0.00002 1.96503 A24 1.89631 0.00002 0.00000 0.00014 0.00014 1.89645 A25 1.89279 -0.00000 0.00000 -0.00009 -0.00009 1.89270 A26 1.92174 -0.00000 0.00000 -0.00003 -0.00003 1.92171 A27 1.92263 0.00001 0.00000 -0.00003 -0.00003 1.92261 A28 1.86212 -0.00000 0.00000 0.00003 0.00003 1.86215 A29 1.92200 0.00005 0.00000 0.00225 0.00225 1.92425 A30 1.94405 -0.00068 0.00000 -0.00308 -0.00308 1.94097 A31 1.90074 0.00045 0.00000 -0.00047 -0.00048 1.90026 A32 1.91623 0.00028 0.00000 0.00176 0.00177 1.91799 A33 1.91247 -0.00013 0.00000 -0.00000 -0.00000 1.91247 A34 1.86737 0.00002 0.00000 -0.00054 -0.00054 1.86683 D1 -1.75929 -0.00100 0.00000 0.00000 0.00000 -1.75929 D2 1.43342 0.00038 0.00000 0.02517 0.02521 1.45863 D3 0.13672 0.00074 0.00000 0.01888 0.01886 0.15558 D4 2.26701 0.00068 0.00000 0.02059 0.02057 2.28759 D5 -1.96076 0.00058 0.00000 0.01781 0.01780 -1.94297 D6 -3.05817 -0.00064 0.00000 -0.00722 -0.00720 -3.06537 D7 -0.92787 -0.00070 0.00000 -0.00551 -0.00549 -0.93336 D8 1.12754 -0.00080 0.00000 -0.00829 -0.00827 1.11927 D9 3.12740 0.00001 0.00000 0.00814 0.00814 3.13554 D10 1.02337 -0.00009 0.00000 0.00650 0.00650 1.02987 D11 -1.04524 0.00007 0.00000 0.00796 0.00796 -1.03728 D12 -3.12994 -0.00006 0.00000 -0.00119 -0.00119 -3.13113 D13 1.01982 -0.00006 0.00000 -0.00124 -0.00124 1.01858 D14 -0.99786 -0.00006 0.00000 -0.00130 -0.00130 -0.99916 D15 -1.04393 -0.00001 0.00000 0.00032 0.00032 -1.04362 D16 3.10583 -0.00000 0.00000 0.00027 0.00027 3.10610 D17 1.08815 -0.00001 0.00000 0.00020 0.00021 1.08835 D18 1.04420 0.00006 0.00000 0.00077 0.00077 1.04497 D19 -1.08922 0.00007 0.00000 0.00072 0.00072 -1.08850 D20 -3.10691 0.00006 0.00000 0.00066 0.00066 -3.10625 D21 -3.14115 0.00000 0.00000 -0.00012 -0.00012 -3.14128 D22 -1.01181 0.00000 0.00000 -0.00010 -0.00010 -1.01191 D23 1.01091 0.00000 0.00000 -0.00010 -0.00010 1.01081 D24 -1.04524 0.00000 0.00000 -0.00014 -0.00014 -1.04539 D25 1.08410 -0.00000 0.00000 -0.00012 -0.00012 1.08398 D26 3.10681 -0.00000 0.00000 -0.00012 -0.00012 3.10670 D27 1.04582 0.00000 0.00000 -0.00014 -0.00014 1.04568 D28 -3.10802 -0.00000 0.00000 -0.00012 -0.00012 -3.10814 D29 -1.08530 -0.00000 0.00000 -0.00012 -0.00012 -1.08542 D30 3.13945 -0.00001 0.00000 -0.00014 -0.00014 3.13931 D31 -1.02473 0.00000 0.00000 0.00001 0.00001 -1.02472 D32 1.02431 0.00001 0.00000 0.00001 0.00001 1.02432 D33 1.01052 -0.00001 0.00000 -0.00020 -0.00020 1.01032 D34 3.12953 0.00000 0.00000 -0.00006 -0.00006 3.12947 D35 -1.10462 0.00000 0.00000 -0.00005 -0.00005 -1.10467 D36 -1.01398 -0.00001 0.00000 -0.00008 -0.00008 -1.01405 D37 1.10503 0.00000 0.00000 0.00006 0.00006 1.10510 D38 -3.12911 0.00001 0.00000 0.00007 0.00007 -3.12904 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.038717 0.001800 NO RMS Displacement 0.013403 0.001200 NO Predicted change in Energy=-4.394187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.694578 -0.548131 3.056367 2 6 0 -0.035855 -0.460808 2.052825 3 8 0 1.290595 -0.841810 2.029645 4 6 0 2.270341 0.206536 2.112153 5 6 0 6.172671 -0.037989 2.146078 6 6 0 4.780829 0.601722 2.176274 7 6 0 3.651180 -0.431886 2.078683 8 6 0 -0.573285 -0.041326 0.702827 9 1 0 -1.598029 0.320131 0.800044 10 1 0 0.054070 0.734085 0.250079 11 1 0 -0.550920 -0.905102 0.028187 12 1 0 2.121539 0.766513 3.045737 13 1 0 2.148903 0.907804 1.272178 14 1 0 3.748216 -1.010539 1.150731 15 1 0 3.722253 -1.148989 2.906210 16 1 0 4.666076 1.182575 3.102171 17 1 0 4.692154 1.321844 1.350403 18 1 0 6.960181 0.720380 2.217407 19 1 0 6.304882 -0.736857 2.980682 20 1 0 6.331159 -0.598154 1.216651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203594 0.000000 3 O 2.254177 1.380278 0.000000 4 C 3.201844 2.401543 1.437269 0.000000 5 C 6.946076 6.223605 4.949177 3.910131 0.000000 6 C 5.663639 4.934030 3.779818 2.542211 1.532111 7 C 4.455894 3.687239 2.396415 1.521650 2.552961 8 C 2.410542 1.512379 2.423895 3.183370 6.898616 9 H 2.580910 2.149352 3.347562 4.086419 7.894544 10 H 3.174870 2.164659 2.679420 2.942360 6.451991 11 H 3.052530 2.135849 2.720481 3.679425 7.102395 12 H 3.107880 2.673301 2.075962 1.098770 4.227088 13 H 3.659024 2.693636 2.090837 1.100945 4.224800 14 H 4.856304 3.928762 2.615504 2.142362 2.795451 15 H 4.460041 3.914746 2.603015 2.139165 2.795831 16 H 5.633298 5.090185 4.079501 2.769898 2.161879 17 H 5.951806 5.101501 4.088200 2.772968 2.161984 18 H 7.804377 7.096958 5.883868 4.719080 1.095621 19 H 7.002413 6.414208 5.104759 4.233421 1.096567 20 H 7.262784 6.423154 5.111518 4.235527 1.096694 6 7 8 9 10 6 C 0.000000 7 C 1.534268 0.000000 8 C 5.590268 4.460003 0.000000 9 H 6.531702 5.454782 1.090963 0.000000 10 H 5.105879 4.200295 1.095361 1.789762 0.000000 11 H 5.942419 4.699586 1.096244 1.787008 1.761302 12 H 2.802668 2.170519 3.661135 4.367789 3.477238 13 H 2.799663 2.168422 2.938591 3.822011 2.337347 14 H 2.171960 1.097884 4.451445 5.520507 4.183491 15 H 2.172183 1.097310 4.953127 5.907593 4.904749 16 H 1.099020 2.164261 5.891154 6.729235 5.441155 17 H 1.099319 2.165546 5.477448 6.393178 4.802915 18 H 2.182967 3.506629 7.721869 8.684012 7.180873 19 H 2.182110 2.819352 7.278844 8.266100 6.978002 20 H 2.182681 2.820112 6.945892 7.993048 6.489296 11 12 13 14 15 11 H 0.000000 12 H 4.363708 0.000000 13 H 3.481837 1.779389 0.000000 14 H 4.444524 3.065132 2.500518 0.000000 15 H 5.157762 2.500180 3.062007 1.761122 0.000000 16 H 6.405062 2.578945 3.124185 3.075766 2.522973 17 H 5.847852 3.128995 2.577921 2.524064 3.076729 18 H 7.990714 4.909247 4.906830 3.801394 3.801732 19 H 7.466429 4.445752 4.784982 3.155973 2.616366 20 H 6.990684 4.788399 4.445475 2.616486 3.156647 16 17 18 19 20 16 H 0.000000 17 H 1.757489 0.000000 18 H 2.501869 2.501479 0.000000 19 H 2.526790 3.081712 1.770747 0.000000 20 H 3.081994 2.527967 1.770795 1.769671 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4042352 0.6986731 0.6689226 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3016595189 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000323 -0.003161 -0.001145 Rot= 0.999997 0.002164 0.000186 0.000774 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313955838 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004362 -0.000137913 0.000018970 2 6 0.000006467 0.000207228 -0.000038163 3 8 -0.000054327 -0.000084988 0.000146487 4 6 0.000031476 0.000020375 -0.000093971 5 6 0.000031105 -0.000015969 -0.000002548 6 6 -0.000020161 0.000013914 0.000009996 7 6 -0.000019104 0.000002322 -0.000014558 8 6 0.000031969 0.000021349 -0.000019478 9 1 0.000010578 -0.000006534 0.000003343 10 1 -0.000026646 -0.000009444 -0.000000105 11 1 0.000007261 -0.000009972 -0.000020266 12 1 0.000005210 0.000001026 0.000003836 13 1 0.000003298 -0.000001697 0.000003519 14 1 0.000004601 -0.000003538 0.000001052 15 1 0.000004216 0.000004857 0.000000042 16 1 -0.000001290 -0.000003138 -0.000002438 17 1 0.000002904 -0.000002836 0.000001444 18 1 -0.000006032 -0.000000111 0.000001990 19 1 -0.000001326 0.000001080 -0.000000741 20 1 -0.000005837 0.000003991 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207228 RMS 0.000043183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146285 RMS 0.000023676 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.39D-05 DEPred=-4.39D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.1852D+00 1.4085D-01 Trust test= 1.00D+00 RLast= 4.70D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00178 0.00232 0.00248 0.00292 Eigenvalues --- 0.03552 0.03984 0.04022 0.04161 0.04622 Eigenvalues --- 0.05170 0.05419 0.05470 0.05768 0.06114 Eigenvalues --- 0.06483 0.07963 0.08282 0.10719 0.11157 Eigenvalues --- 0.12768 0.13845 0.14115 0.14508 0.15010 Eigenvalues --- 0.15355 0.15994 0.16579 0.16760 0.17762 Eigenvalues --- 0.20910 0.22390 0.24029 0.25656 0.29091 Eigenvalues --- 0.29524 0.31350 0.33208 0.33959 0.34125 Eigenvalues --- 0.34423 0.34482 0.34737 0.34803 0.34839 Eigenvalues --- 0.34895 0.34994 0.35048 0.35539 0.35638 Eigenvalues --- 0.36736 0.42551 0.898991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.02289562D-07 EMin= 8.30289360D-04 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00228341 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27446 0.00003 -0.00000 0.00003 0.00003 2.27449 R2 2.60835 -0.00001 0.00000 0.00000 0.00000 2.60835 R3 2.85798 0.00002 -0.00000 0.00002 0.00002 2.85801 R4 2.71604 0.00003 0.00000 0.00004 0.00004 2.71608 R5 2.87550 -0.00001 -0.00000 -0.00003 -0.00003 2.87547 R6 2.07637 0.00000 -0.00000 0.00001 0.00001 2.07639 R7 2.08049 -0.00000 0.00000 -0.00001 -0.00001 2.08048 R8 2.89527 0.00002 -0.00000 0.00007 0.00007 2.89534 R9 2.07042 -0.00000 0.00000 -0.00001 -0.00001 2.07041 R10 2.07221 -0.00000 0.00000 -0.00001 -0.00001 2.07221 R11 2.07245 -0.00000 0.00000 -0.00001 -0.00001 2.07244 R12 2.89935 -0.00000 -0.00000 0.00001 0.00001 2.89935 R13 2.07685 -0.00000 -0.00000 -0.00002 -0.00002 2.07683 R14 2.07741 -0.00000 -0.00000 -0.00001 -0.00001 2.07740 R15 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 R16 2.07362 -0.00000 0.00000 -0.00001 -0.00001 2.07361 R17 2.06162 -0.00001 0.00000 -0.00003 -0.00003 2.06159 R18 2.06993 -0.00002 0.00000 0.00000 0.00000 2.06994 R19 2.07160 0.00002 -0.00000 -0.00001 -0.00001 2.07159 A1 2.11756 -0.00006 0.00000 -0.00020 -0.00020 2.11736 A2 2.17719 0.00006 0.00000 0.00026 0.00026 2.17745 A3 1.98566 -0.00000 -0.00000 -0.00005 -0.00005 1.98561 A4 2.04068 0.00004 -0.00000 0.00027 0.00027 2.04095 A5 1.88736 -0.00001 0.00000 -0.00004 -0.00004 1.88732 A6 1.90519 0.00001 0.00000 -0.00003 -0.00003 1.90515 A7 1.92369 0.00000 -0.00000 0.00007 0.00007 1.92376 A8 1.93414 -0.00000 0.00000 -0.00001 -0.00001 1.93414 A9 1.92897 -0.00000 0.00000 -0.00001 -0.00001 1.92895 A10 1.88462 0.00000 -0.00000 0.00003 0.00003 1.88464 A11 1.94194 -0.00000 0.00000 -0.00004 -0.00004 1.94190 A12 1.93974 0.00000 0.00000 -0.00000 -0.00000 1.93974 A13 1.94041 -0.00001 0.00000 -0.00005 -0.00005 1.94036 A14 1.88066 0.00000 -0.00000 0.00002 0.00002 1.88068 A15 1.88058 0.00001 -0.00000 0.00004 0.00004 1.88061 A16 1.87766 0.00000 -0.00000 0.00003 0.00003 1.87769 A17 1.96745 -0.00000 0.00000 -0.00002 -0.00002 1.96743 A18 1.90936 0.00000 0.00000 0.00002 0.00002 1.90938 A19 1.90920 -0.00000 0.00000 -0.00004 -0.00004 1.90916 A20 1.91003 -0.00000 -0.00000 -0.00002 -0.00002 1.91001 A21 1.91148 0.00000 -0.00000 0.00003 0.00003 1.91150 A22 1.85280 0.00000 -0.00000 0.00003 0.00003 1.85283 A23 1.96503 0.00000 -0.00000 0.00000 0.00000 1.96503 A24 1.89645 0.00000 0.00000 0.00008 0.00008 1.89653 A25 1.89270 0.00000 -0.00000 -0.00002 -0.00002 1.89268 A26 1.92171 0.00000 -0.00000 0.00002 0.00002 1.92174 A27 1.92261 -0.00001 -0.00000 -0.00009 -0.00009 1.92252 A28 1.86215 -0.00000 0.00000 0.00001 0.00001 1.86216 A29 1.92425 -0.00001 0.00000 -0.00014 -0.00014 1.92411 A30 1.94097 0.00002 -0.00000 -0.00021 -0.00021 1.94076 A31 1.90026 0.00001 -0.00000 0.00039 0.00039 1.90065 A32 1.91799 -0.00001 0.00000 -0.00035 -0.00035 1.91764 A33 1.91247 0.00000 -0.00000 0.00034 0.00034 1.91280 A34 1.86683 -0.00001 -0.00000 -0.00001 -0.00001 1.86683 D1 -1.75929 -0.00015 0.00000 0.00000 0.00000 -1.75929 D2 1.45863 -0.00008 0.00001 -0.00010 -0.00009 1.45854 D3 0.15558 0.00003 0.00001 -0.00587 -0.00587 0.14971 D4 2.28759 0.00003 0.00001 -0.00656 -0.00655 2.28103 D5 -1.94297 0.00003 0.00001 -0.00645 -0.00644 -1.94941 D6 -3.06537 -0.00004 -0.00000 -0.00579 -0.00580 -3.07116 D7 -0.93336 -0.00005 -0.00000 -0.00648 -0.00648 -0.93984 D8 1.11927 -0.00004 -0.00000 -0.00637 -0.00637 1.11290 D9 3.13554 0.00000 0.00000 0.00127 0.00127 3.13681 D10 1.02987 0.00001 0.00000 0.00132 0.00132 1.03119 D11 -1.03728 -0.00000 0.00000 0.00127 0.00127 -1.03601 D12 -3.13113 0.00000 -0.00000 0.00036 0.00036 -3.13078 D13 1.01858 0.00000 -0.00000 0.00027 0.00027 1.01885 D14 -0.99916 -0.00000 -0.00000 0.00023 0.00023 -0.99894 D15 -1.04362 0.00000 0.00000 0.00029 0.00029 -1.04333 D16 3.10610 0.00000 0.00000 0.00020 0.00020 3.10630 D17 1.08835 -0.00000 0.00000 0.00016 0.00016 1.08851 D18 1.04497 0.00000 0.00000 0.00031 0.00031 1.04528 D19 -1.08850 -0.00000 0.00000 0.00022 0.00022 -1.08828 D20 -3.10625 -0.00000 0.00000 0.00018 0.00018 -3.10607 D21 -3.14128 0.00000 -0.00000 0.00011 0.00011 -3.14117 D22 -1.01191 -0.00000 -0.00000 0.00009 0.00009 -1.01182 D23 1.01081 0.00000 -0.00000 0.00012 0.00012 1.01092 D24 -1.04539 0.00000 -0.00000 0.00011 0.00011 -1.04528 D25 1.08398 -0.00000 -0.00000 0.00009 0.00009 1.08407 D26 3.10670 0.00000 -0.00000 0.00012 0.00012 3.10681 D27 1.04568 0.00000 -0.00000 0.00012 0.00012 1.04580 D28 -3.10814 0.00000 -0.00000 0.00010 0.00010 -3.10804 D29 -1.08542 0.00000 -0.00000 0.00013 0.00013 -1.08530 D30 3.13931 -0.00000 -0.00000 0.00004 0.00004 3.13935 D31 -1.02472 0.00000 0.00000 0.00016 0.00016 -1.02456 D32 1.02432 0.00000 0.00000 0.00013 0.00013 1.02445 D33 1.01032 -0.00000 -0.00000 0.00004 0.00004 1.01036 D34 3.12947 0.00000 -0.00000 0.00016 0.00016 3.12963 D35 -1.10467 -0.00000 -0.00000 0.00013 0.00013 -1.10454 D36 -1.01405 -0.00000 -0.00000 -0.00001 -0.00001 -1.01406 D37 1.10510 0.00000 0.00000 0.00012 0.00012 1.10521 D38 -3.12904 -0.00000 0.00000 0.00008 0.00008 -3.12896 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012588 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-1.514569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.695251 -0.546248 3.056650 2 6 0 -0.036227 -0.459992 2.053196 3 8 0 1.290218 -0.841074 2.031082 4 6 0 2.270266 0.207074 2.112863 5 6 0 6.172547 -0.038601 2.145470 6 6 0 4.780879 0.601548 2.176208 7 6 0 3.650899 -0.431730 2.078910 8 6 0 -0.572891 -0.041901 0.702448 9 1 0 -1.599661 0.314172 0.797955 10 1 0 0.051204 0.737659 0.252322 11 1 0 -0.544259 -0.904472 0.026511 12 1 0 2.122037 0.767276 3.046411 13 1 0 2.148659 0.908190 1.272793 14 1 0 3.747522 -1.010447 1.150957 15 1 0 3.722056 -1.148802 2.906452 16 1 0 4.666598 1.182333 3.102198 17 1 0 4.692178 1.321758 1.350423 18 1 0 6.960279 0.719537 2.216713 19 1 0 6.304789 -0.737669 2.979898 20 1 0 6.330541 -0.598609 1.215872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203608 0.000000 3 O 2.254064 1.380279 0.000000 4 C 3.201956 2.401760 1.437288 0.000000 5 C 6.946554 6.223742 4.949160 3.910143 0.000000 6 C 5.663975 4.934218 3.779806 2.542203 1.532148 7 C 4.456244 3.687324 2.396385 1.521634 2.552977 8 C 2.410727 1.512392 2.423865 3.183521 6.898062 9 H 2.580694 2.149252 3.347626 4.088618 7.896042 10 H 3.173305 2.164522 2.681704 2.944040 6.454257 11 H 3.054973 2.136143 2.718019 3.675588 7.096140 12 H 3.108467 2.674092 2.075959 1.098776 4.227028 13 H 3.658601 2.693451 2.090896 1.100940 4.224885 14 H 4.856479 3.928587 2.615655 2.142407 2.795405 15 H 4.460744 3.914997 2.602845 2.139130 2.795809 16 H 5.633782 5.090599 4.079388 2.769895 2.161919 17 H 5.951895 5.101602 4.088333 2.772993 2.161983 18 H 7.804796 7.097121 5.883838 4.719069 1.095614 19 H 7.003078 6.414387 5.104592 4.233398 1.096564 20 H 7.263124 6.423089 5.111576 4.235511 1.096688 6 7 8 9 10 6 C 0.000000 7 C 1.534271 0.000000 8 C 5.590067 4.459486 0.000000 9 H 6.534023 5.455785 1.090948 0.000000 10 H 5.107807 4.202582 1.095363 1.789529 0.000000 11 H 5.936866 4.694163 1.096238 1.787203 1.761295 12 H 2.802527 2.170505 3.662181 4.371716 3.477953 13 H 2.799780 2.168394 2.938503 3.824688 2.338752 14 H 2.171980 1.097883 4.450305 5.520109 4.186429 15 H 2.172116 1.097307 4.952720 5.908192 4.906964 16 H 1.099012 2.164247 5.891502 6.732700 5.442554 17 H 1.099314 2.165567 5.477261 6.395913 4.804752 18 H 2.182967 3.506623 7.721491 8.686183 7.182929 19 H 2.182136 2.819310 7.278279 8.267259 6.980228 20 H 2.182677 2.820136 6.944847 7.993494 6.491850 11 12 13 14 15 11 H 0.000000 12 H 4.361613 0.000000 13 H 3.477178 1.779406 0.000000 14 H 4.437904 3.065167 2.500475 0.000000 15 H 5.153173 2.500201 3.061966 1.761124 0.000000 16 H 6.400596 2.578793 3.124403 3.075764 2.522829 17 H 5.842013 3.128810 2.578091 2.524152 3.076692 18 H 7.984514 4.909100 4.906960 3.801379 3.801647 19 H 7.460547 4.445750 4.785025 3.155795 2.616282 20 H 6.983624 4.788322 4.445427 2.616450 3.156734 16 17 18 19 20 16 H 0.000000 17 H 1.757501 0.000000 18 H 2.501846 2.501481 0.000000 19 H 2.526862 3.081710 1.770754 0.000000 20 H 3.081994 2.527874 1.770808 1.769686 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4037078 0.6986718 0.6689171 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2989480913 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000237 -0.000704 0.000245 Rot= 1.000000 0.000261 -0.000002 0.000086 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313955974 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000027494 -0.000114652 -0.000024137 2 6 0.000034374 0.000163117 -0.000005036 3 8 -0.000025370 -0.000062183 0.000117088 4 6 0.000013585 0.000011777 -0.000089573 5 6 0.000007474 -0.000003586 -0.000000122 6 6 -0.000004915 0.000000102 0.000002852 7 6 -0.000003826 0.000005899 -0.000001265 8 6 -0.000004663 0.000001945 -0.000000187 9 1 0.000003088 0.000003638 0.000000349 10 1 0.000000850 -0.000002080 -0.000001479 11 1 0.000005132 -0.000001108 -0.000001370 12 1 0.000003260 0.000002798 -0.000001166 13 1 -0.000001166 -0.000004437 0.000002309 14 1 0.000000547 -0.000001259 -0.000000122 15 1 0.000001525 -0.000001379 -0.000000309 16 1 -0.000000245 0.000000073 -0.000000155 17 1 0.000000476 0.000000679 0.000001011 18 1 -0.000000933 -0.000000394 0.000001013 19 1 -0.000000074 -0.000000161 -0.000000395 20 1 -0.000001626 0.000001210 0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163117 RMS 0.000033952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141051 RMS 0.000019044 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-07 DEPred=-1.51D-07 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.55D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00192 0.00233 0.00250 0.00296 Eigenvalues --- 0.03548 0.03927 0.04013 0.04163 0.04621 Eigenvalues --- 0.05170 0.05419 0.05470 0.05771 0.06134 Eigenvalues --- 0.06487 0.07962 0.08275 0.10726 0.11157 Eigenvalues --- 0.12763 0.13848 0.14097 0.14499 0.15017 Eigenvalues --- 0.15360 0.15996 0.16491 0.16648 0.17766 Eigenvalues --- 0.20914 0.22065 0.24022 0.25638 0.29088 Eigenvalues --- 0.29522 0.31198 0.33131 0.33915 0.34014 Eigenvalues --- 0.34346 0.34451 0.34733 0.34803 0.34838 Eigenvalues --- 0.34895 0.34992 0.35047 0.35334 0.35561 Eigenvalues --- 0.36453 0.42579 0.898131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.45260056D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89210 0.10790 Iteration 1 RMS(Cart)= 0.00039795 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 R2 2.60835 0.00000 -0.00000 0.00001 0.00001 2.60836 R3 2.85801 -0.00000 -0.00000 -0.00001 -0.00001 2.85799 R4 2.71608 0.00001 -0.00000 0.00004 0.00004 2.71612 R5 2.87547 -0.00000 0.00000 -0.00001 -0.00001 2.87546 R6 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07638 R7 2.08048 -0.00000 0.00000 -0.00001 -0.00001 2.08047 R8 2.89534 0.00001 -0.00001 0.00003 0.00002 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R11 2.07244 -0.00000 0.00000 -0.00001 -0.00000 2.07244 R12 2.89935 -0.00000 -0.00000 -0.00000 -0.00000 2.89935 R13 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 R14 2.07740 0.00000 0.00000 0.00000 0.00000 2.07740 R15 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 R16 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R17 2.06159 -0.00000 0.00000 -0.00001 -0.00000 2.06159 R18 2.06994 -0.00000 -0.00000 -0.00001 -0.00001 2.06993 R19 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 A1 2.11736 -0.00000 0.00002 -0.00005 -0.00003 2.11734 A2 2.17745 0.00001 -0.00003 0.00009 0.00006 2.17751 A3 1.98561 -0.00001 0.00001 -0.00004 -0.00004 1.98557 A4 2.04095 0.00001 -0.00003 0.00007 0.00004 2.04099 A5 1.88732 0.00000 0.00000 -0.00000 0.00000 1.88733 A6 1.90515 0.00000 0.00000 0.00005 0.00005 1.90520 A7 1.92376 -0.00000 -0.00001 -0.00004 -0.00005 1.92371 A8 1.93414 -0.00000 0.00000 -0.00002 -0.00002 1.93412 A9 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A10 1.88464 0.00000 -0.00000 0.00000 0.00000 1.88464 A11 1.94190 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94036 -0.00000 0.00000 -0.00002 -0.00002 1.94035 A14 1.88068 0.00000 -0.00000 0.00001 0.00000 1.88069 A15 1.88061 0.00000 -0.00000 0.00001 0.00001 1.88062 A16 1.87769 0.00000 -0.00000 0.00001 0.00001 1.87770 A17 1.96743 -0.00000 0.00000 -0.00001 -0.00000 1.96742 A18 1.90938 0.00000 -0.00000 0.00001 0.00000 1.90938 A19 1.90916 -0.00000 0.00000 -0.00001 -0.00001 1.90915 A20 1.91001 0.00000 0.00000 0.00001 0.00001 1.91002 A21 1.91150 0.00000 -0.00000 0.00001 0.00001 1.91151 A22 1.85283 -0.00000 -0.00000 -0.00000 -0.00001 1.85283 A23 1.96503 0.00000 -0.00000 0.00001 0.00001 1.96504 A24 1.89653 -0.00000 -0.00001 0.00002 0.00001 1.89654 A25 1.89268 0.00000 0.00000 0.00000 0.00000 1.89268 A26 1.92174 0.00000 -0.00000 0.00001 0.00001 1.92174 A27 1.92252 -0.00000 0.00001 -0.00002 -0.00001 1.92250 A28 1.86216 -0.00000 -0.00000 -0.00001 -0.00001 1.86215 A29 1.92411 0.00000 0.00001 0.00003 0.00004 1.92415 A30 1.94076 0.00000 0.00002 -0.00001 0.00001 1.94077 A31 1.90065 -0.00000 -0.00004 -0.00003 -0.00007 1.90058 A32 1.91764 -0.00000 0.00004 -0.00001 0.00003 1.91767 A33 1.91280 0.00000 -0.00004 0.00005 0.00001 1.91282 A34 1.86683 -0.00000 0.00000 -0.00004 -0.00004 1.86679 D1 -1.75929 -0.00014 -0.00000 0.00000 0.00000 -1.75929 D2 1.45854 -0.00009 0.00001 0.00004 0.00005 1.45859 D3 0.14971 0.00003 0.00063 0.00000 0.00063 0.15035 D4 2.28103 0.00003 0.00071 0.00001 0.00071 2.28174 D5 -1.94941 0.00003 0.00069 -0.00006 0.00063 -1.94878 D6 -3.07116 -0.00003 0.00063 -0.00005 0.00058 -3.07059 D7 -0.93984 -0.00003 0.00070 -0.00004 0.00066 -0.93919 D8 1.11290 -0.00003 0.00069 -0.00011 0.00058 1.11348 D9 3.13681 -0.00000 -0.00014 -0.00048 -0.00061 3.13620 D10 1.03119 -0.00000 -0.00014 -0.00048 -0.00062 1.03057 D11 -1.03601 -0.00000 -0.00014 -0.00049 -0.00063 -1.03664 D12 -3.13078 -0.00000 -0.00004 0.00004 0.00000 -3.13077 D13 1.01885 -0.00000 -0.00003 0.00001 -0.00002 1.01883 D14 -0.99894 -0.00000 -0.00002 0.00002 -0.00001 -0.99895 D15 -1.04333 0.00000 -0.00003 0.00009 0.00005 -1.04327 D16 3.10630 0.00000 -0.00002 0.00006 0.00004 3.10634 D17 1.08851 0.00000 -0.00002 0.00006 0.00005 1.08855 D18 1.04528 0.00000 -0.00003 0.00008 0.00005 1.04533 D19 -1.08828 0.00000 -0.00002 0.00006 0.00003 -1.08825 D20 -3.10607 0.00000 -0.00002 0.00006 0.00004 -3.10603 D21 -3.14117 -0.00000 -0.00001 0.00001 0.00000 -3.14116 D22 -1.01182 0.00000 -0.00001 0.00002 0.00001 -1.01181 D23 1.01092 -0.00000 -0.00001 0.00002 0.00000 1.01093 D24 -1.04528 0.00000 -0.00001 0.00002 0.00001 -1.04527 D25 1.08407 0.00000 -0.00001 0.00003 0.00002 1.08408 D26 3.10681 -0.00000 -0.00001 0.00002 0.00001 3.10682 D27 1.04580 -0.00000 -0.00001 0.00002 0.00001 1.04581 D28 -3.10804 0.00000 -0.00001 0.00003 0.00002 -3.10802 D29 -1.08530 -0.00000 -0.00001 0.00002 0.00001 -1.08529 D30 3.13935 0.00000 -0.00000 0.00003 0.00003 3.13938 D31 -1.02456 0.00000 -0.00002 0.00007 0.00005 -1.02451 D32 1.02445 -0.00000 -0.00001 0.00004 0.00003 1.02448 D33 1.01036 -0.00000 -0.00000 0.00003 0.00002 1.01038 D34 3.12963 0.00000 -0.00002 0.00006 0.00004 3.12967 D35 -1.10454 -0.00000 -0.00001 0.00004 0.00002 -1.10451 D36 -1.01406 -0.00000 0.00000 0.00002 0.00002 -1.01404 D37 1.10521 0.00000 -0.00001 0.00005 0.00004 1.10525 D38 -3.12896 -0.00000 -0.00001 0.00003 0.00002 -3.12894 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-5.229032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3803 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5124 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1009 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3159 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.7585 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.767 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.938 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1356 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1572 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.2232 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.818 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5208 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.982 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2626 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1389 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1746 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7553 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7513 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.584 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7252 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3994 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3869 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4357 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5211 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1595 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5879 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6634 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4425 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1074 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.152 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6939 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2434 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1974 -DE/DX = 0.0 ! ! A31 A(2,8,11) 108.8994 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8727 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.5956 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9614 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -100.8 -DE/DX = -0.0001 ! ! D2 D(8,2,3,4) 83.568 -DE/DX = -0.0001 ! ! D3 D(1,2,8,9) 8.5779 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 130.6935 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -111.693 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) -175.9646 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -53.8491 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 63.7645 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.7261 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.0829 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.3589 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.3802 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3758 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.235 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.7783 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9777 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.367 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8899 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.354 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9648 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9756 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9731 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9216 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.89 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1125 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0072 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9199 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0776 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1829 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8713 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7032 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6968 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8893 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3148 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2852 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.1016 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.324 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01455907 RMS(Int)= 0.00407184 Iteration 2 RMS(Cart)= 0.00015331 RMS(Int)= 0.00406998 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00406998 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406998 Iteration 1 RMS(Cart)= 0.00555995 RMS(Int)= 0.00155509 Iteration 2 RMS(Cart)= 0.00212438 RMS(Int)= 0.00172900 Iteration 3 RMS(Cart)= 0.00081192 RMS(Int)= 0.00187331 Iteration 4 RMS(Cart)= 0.00031035 RMS(Int)= 0.00193702 Iteration 5 RMS(Cart)= 0.00011864 RMS(Int)= 0.00196247 Iteration 6 RMS(Cart)= 0.00004535 RMS(Int)= 0.00197235 Iteration 7 RMS(Cart)= 0.00001734 RMS(Int)= 0.00197615 Iteration 8 RMS(Cart)= 0.00000663 RMS(Int)= 0.00197761 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00197817 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00197838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.674361 -0.492253 3.065512 2 6 0 -0.034159 -0.449968 2.047085 3 8 0 1.291687 -0.832704 2.018207 4 6 0 2.273452 0.212387 2.117167 5 6 0 6.175325 -0.040200 2.146263 6 6 0 4.784697 0.601662 2.187267 7 6 0 3.653039 -0.428046 2.073013 8 6 0 -0.585939 -0.059255 0.694215 9 1 0 -1.606738 0.312008 0.795768 10 1 0 0.040836 0.700785 0.215277 11 1 0 -0.577998 -0.938914 0.040024 12 1 0 2.126025 0.757612 3.059675 13 1 0 2.153101 0.927244 1.288569 14 1 0 3.748869 -0.991766 1.135781 15 1 0 3.722898 -1.158605 2.888800 16 1 0 4.671239 1.167483 3.122586 17 1 0 4.697306 1.335381 1.373306 18 1 0 6.964286 0.715390 2.229944 19 1 0 6.306301 -0.752999 2.969206 20 1 0 6.332515 -0.585240 1.207667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203677 0.000000 3 O 2.253464 1.380286 0.000000 4 C 3.175763 2.401811 1.437314 0.000000 5 C 6.925862 6.223780 4.949180 3.910148 0.000000 6 C 5.636424 4.934263 3.779829 2.542204 1.532160 7 C 4.440221 3.687355 2.396401 1.521632 2.552981 8 C 2.412126 1.512407 2.424182 3.205417 6.915453 9 H 2.582227 2.149280 3.347475 4.100231 7.906224 10 H 3.171543 2.164573 2.677084 2.973263 6.473772 11 H 3.059798 2.136146 2.724006 3.710901 7.131010 12 H 3.066652 2.673945 2.076026 1.098784 4.227015 13 H 3.628641 2.693727 2.090891 1.100946 4.224911 14 H 4.851632 3.928781 2.615668 2.142419 2.795396 15 H 4.450970 3.914860 2.602869 2.139142 2.795816 16 H 5.597626 5.090542 4.079433 2.769920 2.161939 17 H 5.921031 5.101785 4.088365 2.772997 2.161996 18 H 7.778528 7.097163 5.883859 4.719073 1.095618 19 H 6.986194 6.414325 5.104616 4.233416 1.096573 20 H 7.249589 6.423197 5.111571 4.235492 1.096695 6 7 8 9 10 6 C 0.000000 7 C 1.534276 0.000000 8 C 5.613354 4.472809 0.000000 9 H 6.547565 5.462993 1.090954 0.000000 10 H 5.138365 4.215858 1.095395 1.789586 0.000000 11 H 5.978506 4.721833 1.096280 1.787250 1.761330 12 H 2.802491 2.170498 3.690179 4.388320 3.527300 13 H 2.799814 2.168404 2.971326 3.841582 2.380106 14 H 2.171998 1.097893 4.455908 5.522496 4.178704 15 H 2.172120 1.097318 4.958916 5.911726 4.915551 16 H 1.099021 2.164266 5.919442 6.749734 5.487339 17 H 1.099324 2.165584 5.506255 6.412628 4.840088 18 H 2.182970 3.506626 7.743670 8.699541 7.210635 19 H 2.182158 2.819318 7.291079 8.274917 6.996690 20 H 2.182680 2.820128 6.957391 8.000403 6.497994 11 12 13 14 15 11 H 0.000000 12 H 4.394114 0.000000 13 H 3.535578 1.779417 0.000000 14 H 4.463771 3.065178 2.500484 0.000000 15 H 5.163477 2.500218 3.061988 1.761132 0.000000 16 H 6.441552 2.578773 3.124476 3.075796 2.522834 17 H 5.897363 3.128761 2.578126 2.524196 3.076713 18 H 8.026114 4.909074 4.906991 3.801379 3.801650 19 H 7.483866 4.445767 4.785063 3.155775 2.616286 20 H 7.017383 4.788293 4.445408 2.616421 3.156748 16 17 18 19 20 16 H 0.000000 17 H 1.757512 0.000000 18 H 2.501851 2.501483 0.000000 19 H 2.526896 3.081736 1.770768 0.000000 20 H 3.082010 2.527871 1.770825 1.769703 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3939547 0.6987231 0.6695012 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2916138380 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.007461 -0.009144 -0.006130 Rot= 0.999989 0.004399 0.000247 0.001367 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313942013 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000781534 -0.000613131 -0.000333139 2 6 0.001205189 0.003067525 0.001409950 3 8 0.000047095 -0.000981370 -0.001644873 4 6 -0.000160164 -0.000021981 0.000670993 5 6 0.000001181 -0.000002415 -0.000005045 6 6 -0.000011469 0.000012046 0.000011132 7 6 -0.000027207 -0.000028134 -0.000053266 8 6 -0.000217481 -0.001325664 0.000019433 9 1 -0.000058167 -0.000119977 0.000017450 10 1 0.000272547 -0.000072678 0.000289469 11 1 -0.000048902 0.000106879 -0.000233973 12 1 -0.000063099 0.000024853 -0.000034508 13 1 -0.000172526 -0.000041367 -0.000123929 14 1 0.000018876 -0.000002615 0.000008566 15 1 -0.000002932 0.000006630 0.000006544 16 1 -0.000003000 -0.000006847 -0.000011627 17 1 0.000000960 -0.000003765 0.000005816 18 1 0.000000399 -0.000002209 0.000001000 19 1 -0.000000807 0.000002800 -0.000003210 20 1 0.000001044 0.000001420 0.000003219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067525 RMS 0.000580351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172466 RMS 0.000281414 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00089 0.00192 0.00233 0.00250 0.00296 Eigenvalues --- 0.03548 0.03929 0.04013 0.04163 0.04621 Eigenvalues --- 0.05170 0.05419 0.05470 0.05771 0.06134 Eigenvalues --- 0.06487 0.07962 0.08275 0.10726 0.11156 Eigenvalues --- 0.12763 0.13847 0.14093 0.14499 0.15017 Eigenvalues --- 0.15361 0.15996 0.16492 0.16648 0.17766 Eigenvalues --- 0.20913 0.22070 0.24022 0.25649 0.29090 Eigenvalues --- 0.29522 0.31197 0.33133 0.33931 0.34014 Eigenvalues --- 0.34346 0.34452 0.34733 0.34803 0.34838 Eigenvalues --- 0.34895 0.34993 0.35047 0.35344 0.35561 Eigenvalues --- 0.36453 0.42582 0.898131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.72272140D-05 EMin= 8.85042540D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00729225 RMS(Int)= 0.00005438 Iteration 2 RMS(Cart)= 0.00010895 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001737 Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27462 0.00016 0.00000 -0.00017 -0.00017 2.27445 R2 2.60836 -0.00004 0.00000 0.00127 0.00127 2.60964 R3 2.85803 -0.00043 0.00000 -0.00114 -0.00114 2.85690 R4 2.71613 -0.00030 0.00000 0.00039 0.00039 2.71652 R5 2.87547 -0.00001 0.00000 -0.00016 -0.00016 2.87531 R6 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R7 2.08049 0.00009 0.00000 0.00039 0.00039 2.08087 R8 2.89536 0.00000 0.00000 0.00001 0.00001 2.89537 R9 2.07042 -0.00000 0.00000 -0.00001 -0.00001 2.07041 R10 2.07222 -0.00000 0.00000 -0.00001 -0.00001 2.07221 R11 2.07245 -0.00000 0.00000 -0.00001 -0.00001 2.07244 R12 2.89936 -0.00001 0.00000 -0.00001 -0.00001 2.89935 R13 2.07685 -0.00001 0.00000 -0.00004 -0.00004 2.07681 R14 2.07742 -0.00001 0.00000 -0.00002 -0.00002 2.07740 R15 2.07472 -0.00000 0.00000 -0.00002 -0.00002 2.07470 R16 2.07363 0.00000 0.00000 0.00005 0.00005 2.07368 R17 2.06160 0.00002 0.00000 0.00004 0.00004 2.06165 R18 2.07000 -0.00002 0.00000 0.00034 0.00034 2.07034 R19 2.07167 0.00005 0.00000 -0.00016 -0.00016 2.07150 A1 2.11631 0.00117 0.00000 0.00415 0.00405 2.12036 A2 2.17959 -0.00025 0.00000 0.00051 0.00042 2.18000 A3 1.98599 -0.00098 0.00000 -0.00586 -0.00595 1.98003 A4 2.04099 -0.00104 0.00000 -0.00677 -0.00677 2.03422 A5 1.88732 0.00009 0.00000 0.00063 0.00063 1.88795 A6 1.90521 -0.00002 0.00000 0.00081 0.00081 1.90602 A7 1.92371 -0.00019 0.00000 -0.00255 -0.00255 1.92116 A8 1.93412 0.00005 0.00000 0.00057 0.00057 1.93469 A9 1.92896 0.00009 0.00000 0.00048 0.00048 1.92945 A10 1.88464 -0.00001 0.00000 0.00002 0.00002 1.88467 A11 1.94189 0.00000 0.00000 0.00002 0.00002 1.94190 A12 1.93975 -0.00000 0.00000 0.00001 0.00001 1.93976 A13 1.94034 0.00000 0.00000 -0.00001 -0.00001 1.94034 A14 1.88069 -0.00000 0.00000 -0.00001 -0.00001 1.88068 A15 1.88063 -0.00000 0.00000 -0.00000 -0.00000 1.88062 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96741 0.00000 0.00000 0.00004 0.00004 1.96746 A18 1.90938 0.00000 0.00000 0.00004 0.00004 1.90943 A19 1.90916 -0.00000 0.00000 0.00000 0.00000 1.90916 A20 1.91002 -0.00000 0.00000 -0.00001 -0.00001 1.91002 A21 1.91151 0.00000 0.00000 -0.00006 -0.00006 1.91145 A22 1.85283 -0.00000 0.00000 -0.00002 -0.00002 1.85280 A23 1.96503 -0.00003 0.00000 -0.00000 -0.00000 1.96503 A24 1.89654 0.00003 0.00000 0.00018 0.00018 1.89672 A25 1.89269 0.00000 0.00000 -0.00005 -0.00005 1.89264 A26 1.92175 -0.00000 0.00000 -0.00004 -0.00004 1.92170 A27 1.92250 0.00001 0.00000 -0.00007 -0.00007 1.92243 A28 1.86215 -0.00000 0.00000 -0.00001 -0.00001 1.86214 A29 1.92412 0.00002 0.00000 0.00189 0.00189 1.92601 A30 1.94078 -0.00066 0.00000 -0.00404 -0.00404 1.93674 A31 1.90060 0.00046 0.00000 0.00072 0.00072 1.90132 A32 1.91768 0.00029 0.00000 0.00091 0.00092 1.91860 A33 1.91282 -0.00013 0.00000 0.00108 0.00108 1.91390 A34 1.86679 0.00002 0.00000 -0.00058 -0.00059 1.86621 D1 -1.69646 -0.00012 0.00000 0.00000 0.00000 -1.69646 D2 1.49743 0.00094 0.00000 0.02412 0.02415 1.52158 D3 0.13793 0.00057 0.00000 0.00232 0.00230 0.14023 D4 2.26932 0.00050 0.00000 0.00203 0.00202 2.27134 D5 -1.96119 0.00042 0.00000 -0.00062 -0.00063 -1.96182 D6 -3.05816 -0.00049 0.00000 -0.02270 -0.02269 -3.08085 D7 -0.92677 -0.00056 0.00000 -0.02299 -0.02298 -0.94975 D8 1.12591 -0.00064 0.00000 -0.02564 -0.02563 1.10028 D9 3.13620 -0.00000 0.00000 -0.00309 -0.00309 3.13311 D10 1.03057 -0.00010 0.00000 -0.00463 -0.00463 1.02594 D11 -1.03664 0.00005 0.00000 -0.00364 -0.00364 -1.04027 D12 -3.13077 -0.00006 0.00000 -0.00222 -0.00222 -3.13299 D13 1.01883 -0.00006 0.00000 -0.00228 -0.00228 1.01655 D14 -0.99895 -0.00007 0.00000 -0.00234 -0.00234 -1.00129 D15 -1.04327 -0.00001 0.00000 -0.00049 -0.00049 -1.04377 D16 3.10634 -0.00000 0.00000 -0.00056 -0.00056 3.10578 D17 1.08855 -0.00001 0.00000 -0.00062 -0.00062 1.08793 D18 1.04533 0.00007 0.00000 0.00022 0.00022 1.04555 D19 -1.08825 0.00007 0.00000 0.00015 0.00016 -1.08809 D20 -3.10603 0.00006 0.00000 0.00009 0.00010 -3.10593 D21 -3.14116 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D22 -1.01181 0.00000 0.00000 0.00004 0.00004 -1.01177 D23 1.01093 0.00000 0.00000 0.00003 0.00003 1.01096 D24 -1.04527 0.00000 0.00000 -0.00001 -0.00001 -1.04529 D25 1.08408 -0.00000 0.00000 0.00004 0.00004 1.08412 D26 3.10682 0.00000 0.00000 0.00003 0.00003 3.10685 D27 1.04581 0.00000 0.00000 -0.00001 -0.00001 1.04579 D28 -3.10802 -0.00000 0.00000 0.00004 0.00004 -3.10799 D29 -1.08529 -0.00000 0.00000 0.00003 0.00003 -1.08525 D30 3.13938 -0.00001 0.00000 0.00006 0.00006 3.13943 D31 -1.02452 0.00001 0.00000 0.00025 0.00025 -1.02427 D32 1.02448 0.00001 0.00000 0.00017 0.00017 1.02465 D33 1.01038 -0.00001 0.00000 -0.00002 -0.00002 1.01036 D34 3.12967 0.00000 0.00000 0.00017 0.00017 3.12984 D35 -1.10451 0.00000 0.00000 0.00009 0.00009 -1.10442 D36 -1.01404 -0.00001 0.00000 0.00004 0.00004 -1.01400 D37 1.10525 0.00001 0.00000 0.00024 0.00024 1.10548 D38 -3.12894 0.00000 0.00000 0.00016 0.00016 -3.12878 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.028665 0.001800 NO RMS Displacement 0.007321 0.001200 NO Predicted change in Energy=-4.374875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.674729 -0.479515 3.067200 2 6 0 -0.033112 -0.435841 2.049832 3 8 0 1.290176 -0.829144 2.014177 4 6 0 2.273648 0.213998 2.119539 5 6 0 6.175283 -0.041799 2.144725 6 6 0 4.785181 0.600970 2.189354 7 6 0 3.652599 -0.427349 2.071848 8 6 0 -0.586725 -0.063325 0.693257 9 1 0 -1.612189 0.296839 0.787796 10 1 0 0.034478 0.700451 0.212593 11 1 0 -0.564543 -0.947065 0.045067 12 1 0 2.126597 0.755326 3.064286 13 1 0 2.152686 0.932306 1.293745 14 1 0 3.747440 -0.987537 1.132410 15 1 0 3.722450 -1.161102 2.884798 16 1 0 4.672847 1.163177 3.126961 17 1 0 4.697722 1.337965 1.378381 18 1 0 6.964901 0.712827 2.230811 19 1 0 6.306348 -0.757976 2.964709 20 1 0 6.331324 -0.583207 1.203844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203585 0.000000 3 O 2.256535 1.380960 0.000000 4 C 3.173633 2.397559 1.437519 0.000000 5 C 6.925692 6.221610 4.949870 3.910092 0.000000 6 C 5.634596 4.930556 3.780339 2.542128 1.532164 7 C 4.440632 3.685787 2.397041 1.521547 2.553016 8 C 2.411755 1.511804 2.419518 3.208259 6.916067 9 H 2.584035 2.150125 3.345979 4.108544 7.912057 10 H 3.169239 2.161290 2.676219 2.981101 6.480243 11 H 3.060071 2.136083 2.707634 3.702273 7.117114 12 H 3.061416 2.666897 2.076746 1.098730 4.227630 13 H 3.623901 2.687230 2.089414 1.101151 4.225439 14 H 4.853563 3.929198 2.615482 2.142468 2.795286 15 H 4.453427 3.915024 2.604637 2.139053 2.795879 16 H 5.594513 5.085579 4.080452 2.769837 2.161960 17 H 5.917648 5.096863 4.088026 2.772859 2.161994 18 H 7.777221 7.093968 5.884480 4.719011 1.095614 19 H 6.987380 6.413230 5.105933 4.233404 1.096568 20 H 7.250353 6.422107 5.111780 4.235418 1.096689 6 7 8 9 10 6 C 0.000000 7 C 1.534271 0.000000 8 C 5.615779 4.472684 0.000000 9 H 6.556157 5.467288 1.090977 0.000000 10 H 5.146519 4.221323 1.095576 1.790328 0.000000 11 H 5.967740 4.707678 1.096193 1.787878 1.761023 12 H 2.803105 2.170791 3.695144 4.401265 3.537249 13 H 2.800344 2.168835 2.975944 3.851504 2.389446 14 H 2.171956 1.097884 4.453314 5.522137 4.181083 15 H 2.172081 1.097343 4.957516 5.914506 4.920082 16 H 1.099000 2.164241 5.923709 6.761946 5.497465 17 H 1.099313 2.165527 5.509845 6.422438 4.848848 18 H 2.182983 3.506653 7.745551 8.707572 7.218319 19 H 2.182168 2.819379 7.290850 8.279783 7.002679 20 H 2.182674 2.820158 6.956320 8.002936 6.502356 11 12 13 14 15 11 H 0.000000 12 H 4.388172 0.000000 13 H 3.531935 1.779555 0.000000 14 H 4.447150 3.065427 2.501013 0.000000 15 H 5.146668 2.500332 3.062347 1.761141 0.000000 16 H 6.432841 2.579468 3.124931 3.075741 2.522731 17 H 5.889865 3.129285 2.578552 2.524182 3.076651 18 H 8.014066 4.909753 4.907513 3.801287 3.801684 19 H 7.467878 4.446382 4.785612 3.155635 2.616377 20 H 7.002010 4.788804 4.445883 2.616304 3.156865 16 17 18 19 20 16 H 0.000000 17 H 1.757470 0.000000 18 H 2.501882 2.501507 0.000000 19 H 2.526950 3.081733 1.770751 0.000000 20 H 3.082009 2.527849 1.770815 1.769693 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3976842 0.6987570 0.6696435 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3177831988 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000224 0.000984 -0.000860 Rot= 0.999999 0.001128 0.000028 0.000563 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313985378 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000161116 0.000572407 0.000125684 2 6 -0.000225449 -0.000883482 0.000014155 3 8 0.000074344 0.000373858 -0.000606713 4 6 0.000015132 -0.000060951 0.000453481 5 6 -0.000003536 0.000001018 -0.000000888 6 6 0.000004352 0.000005366 -0.000001891 7 6 -0.000004430 -0.000006017 -0.000001173 8 6 -0.000003606 0.000005610 -0.000003055 9 1 -0.000002975 -0.000003275 -0.000000621 10 1 -0.000012403 0.000000688 -0.000003342 11 1 -0.000007436 0.000005065 0.000005459 12 1 -0.000010479 -0.000013172 0.000007787 13 1 0.000015944 0.000002605 0.000009552 14 1 0.000001175 0.000001682 -0.000000838 15 1 -0.000001885 0.000003490 0.000000322 16 1 -0.000001886 -0.000003097 0.000000971 17 1 0.000000386 -0.000001747 0.000000851 18 1 0.000001018 0.000000219 0.000000695 19 1 -0.000000835 0.000000037 -0.000000036 20 1 0.000001451 -0.000000304 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883482 RMS 0.000179126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736257 RMS 0.000098923 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-05 DEPred=-4.37D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.1852D+00 1.4957D-01 Trust test= 9.91D-01 RLast= 4.99D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00192 0.00233 0.00250 0.00296 Eigenvalues --- 0.03548 0.03906 0.04013 0.04162 0.04621 Eigenvalues --- 0.05167 0.05419 0.05470 0.05778 0.06139 Eigenvalues --- 0.06485 0.07963 0.08275 0.10727 0.11163 Eigenvalues --- 0.12764 0.13848 0.14102 0.14501 0.15015 Eigenvalues --- 0.15337 0.15994 0.16559 0.16758 0.17767 Eigenvalues --- 0.20914 0.22081 0.24044 0.25678 0.29090 Eigenvalues --- 0.29522 0.31199 0.33137 0.33936 0.34013 Eigenvalues --- 0.34345 0.34450 0.34733 0.34803 0.34838 Eigenvalues --- 0.34894 0.34992 0.35047 0.35337 0.35561 Eigenvalues --- 0.36452 0.42640 0.898131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.57025295D-08 EMin= 8.86917764D-04 Quartic linear search produced a step of -0.00852. Iteration 1 RMS(Cart)= 0.00124484 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27445 -0.00000 0.00000 0.00002 0.00002 2.27447 R2 2.60964 0.00000 -0.00001 -0.00008 -0.00009 2.60954 R3 2.85690 0.00001 0.00001 0.00004 0.00005 2.85695 R4 2.71652 -0.00001 -0.00000 -0.00008 -0.00008 2.71644 R5 2.87531 -0.00000 0.00000 -0.00001 -0.00001 2.87529 R6 2.07630 0.00000 0.00000 0.00001 0.00001 2.07631 R7 2.08087 -0.00001 -0.00000 -0.00002 -0.00002 2.08085 R8 2.89537 -0.00000 -0.00000 -0.00001 -0.00001 2.89537 R9 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07221 R11 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R12 2.89935 0.00000 0.00000 0.00001 0.00001 2.89936 R13 2.07681 -0.00000 0.00000 -0.00000 -0.00000 2.07681 R14 2.07740 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R15 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 R16 2.07368 -0.00000 -0.00000 -0.00001 -0.00001 2.07367 R17 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R18 2.07034 -0.00001 -0.00000 -0.00002 -0.00002 2.07032 R19 2.07150 -0.00001 0.00000 -0.00001 -0.00001 2.07149 A1 2.12036 -0.00002 -0.00003 0.00002 -0.00001 2.12035 A2 2.18000 -0.00001 -0.00000 -0.00021 -0.00021 2.17979 A3 1.98003 0.00006 0.00005 0.00016 0.00021 1.98024 A4 2.03422 0.00009 0.00006 0.00045 0.00050 2.03472 A5 1.88795 -0.00000 -0.00001 0.00001 0.00000 1.88795 A6 1.90602 -0.00001 -0.00001 -0.00020 -0.00021 1.90581 A7 1.92116 0.00002 0.00002 0.00017 0.00019 1.92135 A8 1.93469 0.00001 -0.00000 0.00003 0.00003 1.93472 A9 1.92945 -0.00001 -0.00000 -0.00003 -0.00004 1.92941 A10 1.88467 0.00000 -0.00000 0.00002 0.00002 1.88469 A11 1.94190 0.00000 -0.00000 0.00001 0.00001 1.94191 A12 1.93976 -0.00000 -0.00000 -0.00001 -0.00001 1.93975 A13 1.94034 0.00000 0.00000 0.00002 0.00002 1.94035 A14 1.88068 0.00000 0.00000 -0.00001 -0.00000 1.88067 A15 1.88062 -0.00000 0.00000 -0.00000 -0.00000 1.88062 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96746 0.00000 -0.00000 -0.00000 -0.00000 1.96745 A18 1.90943 0.00000 -0.00000 0.00001 0.00001 1.90944 A19 1.90916 -0.00000 -0.00000 0.00001 0.00001 1.90916 A20 1.91002 -0.00000 0.00000 -0.00003 -0.00003 1.90998 A21 1.91145 0.00000 0.00000 0.00000 0.00000 1.91146 A22 1.85280 0.00000 0.00000 0.00002 0.00002 1.85282 A23 1.96503 -0.00000 0.00000 -0.00002 -0.00002 1.96500 A24 1.89672 0.00000 -0.00000 0.00003 0.00003 1.89675 A25 1.89264 -0.00000 0.00000 -0.00002 -0.00002 1.89263 A26 1.92170 -0.00000 0.00000 -0.00001 -0.00000 1.92170 A27 1.92243 0.00000 0.00000 -0.00002 -0.00001 1.92242 A28 1.86214 0.00000 0.00000 0.00003 0.00003 1.86217 A29 1.92601 -0.00001 -0.00002 -0.00011 -0.00013 1.92588 A30 1.93674 0.00002 0.00003 0.00018 0.00022 1.93695 A31 1.90132 -0.00000 -0.00001 -0.00001 -0.00002 1.90130 A32 1.91860 -0.00001 -0.00001 0.00001 -0.00000 1.91860 A33 1.91390 -0.00001 -0.00001 -0.00010 -0.00011 1.91379 A34 1.86621 -0.00000 0.00000 0.00003 0.00004 1.86624 D1 -1.69646 0.00074 -0.00000 0.00000 0.00000 -1.69646 D2 1.52158 0.00046 -0.00021 0.00039 0.00019 1.52176 D3 0.14023 -0.00015 -0.00002 0.00035 0.00033 0.14056 D4 2.27134 -0.00015 -0.00002 0.00040 0.00039 2.27173 D5 -1.96182 -0.00014 0.00001 0.00054 0.00055 -1.96127 D6 -3.08085 0.00014 0.00019 -0.00005 0.00014 -3.08071 D7 -0.94975 0.00014 0.00020 0.00001 0.00020 -0.94954 D8 1.10028 0.00015 0.00022 0.00015 0.00037 1.10064 D9 3.13311 0.00000 0.00003 0.00195 0.00198 3.13509 D10 1.02594 0.00000 0.00004 0.00203 0.00207 1.02801 D11 -1.04027 -0.00000 0.00003 0.00202 0.00205 -1.03822 D12 -3.13299 0.00001 0.00002 0.00015 0.00017 -3.13282 D13 1.01655 0.00001 0.00002 0.00015 0.00017 1.01672 D14 -1.00129 0.00001 0.00002 0.00011 0.00013 -1.00116 D15 -1.04377 -0.00001 0.00000 -0.00007 -0.00007 -1.04383 D16 3.10578 -0.00000 0.00000 -0.00007 -0.00007 3.10571 D17 1.08793 -0.00001 0.00001 -0.00012 -0.00011 1.08782 D18 1.04555 -0.00000 -0.00000 -0.00004 -0.00004 1.04551 D19 -1.08809 -0.00000 -0.00000 -0.00004 -0.00004 -1.08814 D20 -3.10593 -0.00001 -0.00000 -0.00009 -0.00009 -3.10602 D21 -3.14118 0.00000 0.00000 0.00006 0.00006 -3.14112 D22 -1.01177 -0.00000 -0.00000 0.00002 0.00002 -1.01175 D23 1.01096 0.00000 -0.00000 0.00005 0.00005 1.01101 D24 -1.04529 0.00000 0.00000 0.00005 0.00005 -1.04524 D25 1.08412 -0.00000 -0.00000 0.00001 0.00001 1.08413 D26 3.10685 0.00000 -0.00000 0.00004 0.00004 3.10689 D27 1.04579 0.00000 0.00000 0.00005 0.00005 1.04584 D28 -3.10799 -0.00000 -0.00000 0.00001 0.00001 -3.10798 D29 -1.08525 0.00000 -0.00000 0.00004 0.00004 -1.08521 D30 3.13943 -0.00000 -0.00000 -0.00005 -0.00005 3.13939 D31 -1.02427 -0.00000 -0.00000 -0.00003 -0.00003 -1.02430 D32 1.02465 0.00000 -0.00000 -0.00000 -0.00000 1.02465 D33 1.01036 -0.00000 0.00000 -0.00003 -0.00003 1.01033 D34 3.12984 -0.00000 -0.00000 -0.00001 -0.00001 3.12983 D35 -1.10442 0.00000 -0.00000 0.00001 0.00001 -1.10441 D36 -1.01400 -0.00000 -0.00000 -0.00004 -0.00004 -1.01404 D37 1.10548 -0.00000 -0.00000 -0.00002 -0.00002 1.10547 D38 -3.12878 0.00000 -0.00000 0.00001 0.00001 -3.12877 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003673 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-5.167098D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.675913 -0.478111 3.066643 2 6 0 -0.033415 -0.435200 2.049787 3 8 0 1.289917 -0.828316 2.015633 4 6 0 2.273634 0.214542 2.120921 5 6 0 6.175214 -0.042021 2.143923 6 6 0 4.785259 0.600982 2.189652 7 6 0 3.652421 -0.427054 2.072071 8 6 0 -0.586254 -0.064100 0.692479 9 1 0 -1.611790 0.296083 0.786177 10 1 0 0.035073 0.699169 0.211192 11 1 0 -0.563838 -0.948564 0.045296 12 1 0 2.127143 0.755231 3.066126 13 1 0 2.152431 0.933437 1.295689 14 1 0 3.746672 -0.986650 1.132221 15 1 0 3.722555 -1.161320 2.884530 16 1 0 4.673481 1.162595 3.127679 17 1 0 4.697530 1.338505 1.379191 18 1 0 6.965025 0.712392 2.230141 19 1 0 6.306525 -0.758766 2.963370 20 1 0 6.330715 -0.582836 1.202610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203595 0.000000 3 O 2.256491 1.380910 0.000000 4 C 3.173955 2.397853 1.437476 0.000000 5 C 6.926726 6.221778 4.949833 3.910074 0.000000 6 C 5.635420 4.930806 3.780290 2.542109 1.532161 7 C 4.441425 3.685912 2.397003 1.521540 2.553018 8 C 2.411659 1.511831 2.419665 3.208901 6.915535 9 H 2.583751 2.150059 3.346003 4.109101 7.911714 10 H 3.169399 2.161461 2.676537 2.982127 6.479671 11 H 3.059808 2.136089 2.707969 3.703010 7.116241 12 H 3.062394 2.667973 2.076560 1.098733 4.227641 13 H 3.623297 2.686960 2.089503 1.101140 4.225375 14 H 4.853850 3.928750 2.615556 2.142483 2.795296 15 H 4.454937 3.915527 2.604535 2.139034 2.795866 16 H 5.595682 5.086223 4.080303 2.769770 2.161961 17 H 5.917895 5.096819 4.088031 2.772856 2.161993 18 H 7.778237 7.094198 5.884441 4.718997 1.095615 19 H 6.988839 6.413592 5.105820 4.233351 1.096568 20 H 7.251098 6.421966 5.111841 4.235447 1.096691 6 7 8 9 10 6 C 0.000000 7 C 1.534277 0.000000 8 C 5.615782 4.472289 0.000000 9 H 6.556290 5.467025 1.090979 0.000000 10 H 5.146669 4.220953 1.095566 1.790320 0.000000 11 H 5.967596 4.707083 1.096187 1.787807 1.761034 12 H 2.803137 2.170809 3.697029 4.403249 3.539851 13 H 2.800264 2.168795 2.976464 3.851647 2.390443 14 H 2.171957 1.097884 4.451822 5.520712 4.179264 15 H 2.172074 1.097340 4.957299 5.914587 4.919926 16 H 1.098998 2.164221 5.924507 6.762995 5.498680 17 H 1.099310 2.165533 5.509741 6.422292 4.848863 18 H 2.182987 3.506661 7.745266 8.707474 7.218071 19 H 2.182156 2.819347 7.290398 8.279649 7.002225 20 H 2.182684 2.820193 6.955126 8.001831 6.500888 11 12 13 14 15 11 H 0.000000 12 H 4.389728 0.000000 13 H 3.533204 1.779563 0.000000 14 H 4.445599 3.065454 2.501011 0.000000 15 H 5.145841 2.500296 3.062304 1.761158 0.000000 16 H 6.433318 2.579451 3.124802 3.075724 2.522689 17 H 5.889988 3.129353 2.578484 2.524178 3.076645 18 H 8.013495 4.909766 4.907455 3.801311 3.801662 19 H 7.466798 4.446344 4.785520 3.155612 2.616327 20 H 7.000571 4.788854 4.445874 2.616352 3.156897 16 17 18 19 20 16 H 0.000000 17 H 1.757479 0.000000 18 H 2.501886 2.501533 0.000000 19 H 2.526947 3.081726 1.770749 0.000000 20 H 3.082019 2.527849 1.770814 1.769693 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3981981 0.6986963 0.6695862 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3117099041 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000030 -0.000597 -0.000157 Rot= 1.000000 0.000208 0.000031 0.000054 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313985421 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000167974 0.000570442 0.000132127 2 6 -0.000242068 -0.000854777 0.000032547 3 8 0.000074982 0.000329229 -0.000657811 4 6 -0.000001091 -0.000046135 0.000489026 5 6 -0.000000965 0.000000512 0.000000308 6 6 0.000001106 0.000000767 0.000000332 7 6 0.000000573 -0.000001721 0.000000682 8 6 -0.000000130 -0.000001671 0.000001225 9 1 -0.000000961 0.000000187 -0.000000569 10 1 0.000000404 0.000001633 0.000002191 11 1 -0.000000347 0.000000686 0.000000470 12 1 0.000001299 0.000003023 -0.000001145 13 1 -0.000000354 -0.000001091 -0.000000815 14 1 -0.000000988 0.000000694 0.000000177 15 1 0.000000398 -0.000001015 -0.000000406 16 1 0.000000326 -0.000000579 0.000000542 17 1 -0.000000125 -0.000000233 0.000000639 18 1 -0.000000122 0.000000117 0.000000403 19 1 0.000000011 -0.000000381 0.000000008 20 1 0.000000076 0.000000311 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854777 RMS 0.000180251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730021 RMS 0.000097320 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.36D-08 DEPred=-5.17D-08 R= 8.44D-01 Trust test= 8.44D-01 RLast= 3.72D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00094 0.00210 0.00237 0.00255 0.00320 Eigenvalues --- 0.03551 0.03914 0.04012 0.04162 0.04622 Eigenvalues --- 0.05167 0.05419 0.05470 0.05785 0.06100 Eigenvalues --- 0.06518 0.07963 0.08275 0.10730 0.11163 Eigenvalues --- 0.12728 0.13869 0.14038 0.14484 0.14859 Eigenvalues --- 0.15034 0.15729 0.16063 0.16594 0.17763 Eigenvalues --- 0.20912 0.21565 0.23941 0.25679 0.29081 Eigenvalues --- 0.29539 0.31195 0.33137 0.33998 0.34021 Eigenvalues --- 0.34345 0.34437 0.34730 0.34798 0.34837 Eigenvalues --- 0.34884 0.34990 0.35052 0.35359 0.35566 Eigenvalues --- 0.36515 0.42482 0.898151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24531825D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.39554 0.60446 Iteration 1 RMS(Cart)= 0.00079003 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27447 0.00000 -0.00001 0.00002 0.00001 2.27447 R2 2.60954 -0.00000 0.00006 -0.00008 -0.00002 2.60952 R3 2.85695 -0.00000 -0.00003 0.00002 -0.00001 2.85694 R4 2.71644 0.00000 0.00005 -0.00004 0.00001 2.71645 R5 2.87529 0.00000 0.00001 -0.00000 0.00000 2.87530 R6 2.07631 0.00000 -0.00000 0.00000 -0.00000 2.07630 R7 2.08085 0.00000 0.00001 -0.00001 -0.00000 2.08085 R8 2.89537 -0.00000 0.00000 -0.00001 -0.00001 2.89536 R9 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 R10 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 R11 2.07244 -0.00000 -0.00000 0.00000 0.00000 2.07245 R12 2.89936 0.00000 -0.00001 0.00001 0.00000 2.89936 R13 2.07681 -0.00000 0.00000 -0.00000 0.00000 2.07681 R14 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R15 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 R16 2.07367 0.00000 0.00000 -0.00000 -0.00000 2.07367 R17 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R18 2.07032 0.00000 0.00001 -0.00000 0.00001 2.07033 R19 2.07149 -0.00000 0.00001 -0.00002 -0.00001 2.07148 A1 2.12035 -0.00001 0.00001 0.00000 0.00001 2.12036 A2 2.17979 0.00002 0.00013 -0.00015 -0.00002 2.17977 A3 1.98024 0.00001 -0.00013 0.00015 0.00002 1.98027 A4 2.03472 0.00000 -0.00030 0.00034 0.00004 2.03476 A5 1.88795 -0.00000 -0.00000 -0.00002 -0.00002 1.88793 A6 1.90581 0.00000 0.00013 -0.00009 0.00004 1.90584 A7 1.92135 -0.00000 -0.00012 0.00010 -0.00001 1.92134 A8 1.93472 -0.00000 -0.00002 0.00001 -0.00001 1.93471 A9 1.92941 0.00000 0.00002 -0.00003 -0.00000 1.92941 A10 1.88469 -0.00000 -0.00001 0.00003 0.00002 1.88471 A11 1.94191 -0.00000 -0.00000 0.00000 0.00000 1.94191 A12 1.93975 0.00000 0.00001 -0.00001 0.00000 1.93975 A13 1.94035 0.00000 -0.00001 0.00001 0.00000 1.94035 A14 1.88067 0.00000 0.00000 -0.00000 -0.00000 1.88067 A15 1.88062 0.00000 0.00000 -0.00000 -0.00000 1.88062 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96745 0.00000 0.00000 -0.00000 -0.00000 1.96745 A18 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90943 A19 1.90916 0.00000 -0.00000 0.00000 0.00000 1.90917 A20 1.90998 0.00000 0.00002 -0.00002 0.00000 1.90999 A21 1.91146 -0.00000 -0.00000 -0.00000 -0.00000 1.91145 A22 1.85282 0.00000 -0.00001 0.00001 0.00000 1.85282 A23 1.96500 -0.00000 0.00001 -0.00001 0.00000 1.96501 A24 1.89675 -0.00000 -0.00002 -0.00000 -0.00002 1.89673 A25 1.89263 0.00000 0.00001 -0.00000 0.00001 1.89263 A26 1.92170 0.00000 0.00000 -0.00000 -0.00000 1.92170 A27 1.92242 -0.00000 0.00001 0.00000 0.00001 1.92243 A28 1.86217 -0.00000 -0.00002 0.00002 0.00000 1.86217 A29 1.92588 0.00000 0.00008 -0.00008 -0.00001 1.92588 A30 1.93695 -0.00000 -0.00013 0.00006 -0.00007 1.93689 A31 1.90130 -0.00000 0.00001 0.00005 0.00006 1.90136 A32 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91856 A33 1.91379 -0.00000 0.00007 -0.00003 0.00004 1.91383 A34 1.86624 0.00000 -0.00002 0.00003 0.00001 1.86625 D1 -1.69646 0.00073 -0.00000 0.00000 0.00000 -1.69646 D2 1.52176 0.00045 -0.00011 0.00001 -0.00011 1.52166 D3 0.14056 -0.00014 -0.00020 -0.00051 -0.00071 0.13985 D4 2.27173 -0.00015 -0.00023 -0.00056 -0.00080 2.27093 D5 -1.96127 -0.00014 -0.00033 -0.00046 -0.00079 -1.96206 D6 -3.08071 0.00014 -0.00009 -0.00051 -0.00059 -3.08130 D7 -0.94954 0.00014 -0.00012 -0.00056 -0.00069 -0.95023 D8 1.10064 0.00014 -0.00022 -0.00045 -0.00068 1.09997 D9 3.13509 -0.00000 -0.00120 0.00008 -0.00112 3.13397 D10 1.02801 -0.00000 -0.00125 0.00013 -0.00112 1.02689 D11 -1.03822 -0.00000 -0.00124 0.00009 -0.00115 -1.03937 D12 -3.13282 -0.00000 -0.00010 -0.00003 -0.00013 -3.13295 D13 1.01672 -0.00000 -0.00010 -0.00002 -0.00012 1.01660 D14 -1.00116 -0.00000 -0.00008 -0.00004 -0.00011 -1.00128 D15 -1.04383 0.00000 0.00004 -0.00015 -0.00011 -1.04394 D16 3.10571 0.00000 0.00004 -0.00014 -0.00010 3.10561 D17 1.08782 0.00000 0.00007 -0.00016 -0.00009 1.08773 D18 1.04551 0.00000 0.00003 -0.00012 -0.00010 1.04541 D19 -1.08814 0.00000 0.00003 -0.00011 -0.00008 -1.08822 D20 -3.10602 0.00000 0.00005 -0.00013 -0.00008 -3.10610 D21 -3.14112 -0.00000 -0.00003 0.00003 -0.00001 -3.14113 D22 -1.01175 0.00000 -0.00001 0.00001 -0.00001 -1.01176 D23 1.01101 0.00000 -0.00003 0.00003 -0.00000 1.01101 D24 -1.04524 -0.00000 -0.00003 0.00002 -0.00001 -1.04524 D25 1.08413 0.00000 -0.00001 0.00000 -0.00001 1.08412 D26 3.10689 0.00000 -0.00002 0.00002 -0.00000 3.10689 D27 1.04584 -0.00000 -0.00003 0.00002 -0.00001 1.04583 D28 -3.10798 0.00000 -0.00001 0.00000 -0.00001 -3.10798 D29 -1.08521 0.00000 -0.00002 0.00002 -0.00000 -1.08522 D30 3.13939 0.00000 0.00003 -0.00002 0.00001 3.13940 D31 -1.02430 -0.00000 0.00002 -0.00003 -0.00001 -1.02431 D32 1.02465 -0.00000 0.00000 -0.00001 -0.00001 1.02464 D33 1.01033 0.00000 0.00002 -0.00001 0.00001 1.01034 D34 3.12983 -0.00000 0.00001 -0.00002 -0.00001 3.12982 D35 -1.10441 -0.00000 -0.00001 0.00000 -0.00000 -1.10441 D36 -1.01404 0.00000 0.00002 -0.00001 0.00001 -1.01403 D37 1.10547 -0.00000 0.00001 -0.00002 -0.00001 1.10545 D38 -3.12877 -0.00000 -0.00000 -0.00000 -0.00001 -3.12878 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002287 0.001800 NO RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-5.991008D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.675311 -0.479050 3.066847 2 6 0 -0.033263 -0.435567 2.049727 3 8 0 1.290101 -0.828460 2.014798 4 6 0 2.273751 0.214465 2.120133 5 6 0 6.175327 -0.042036 2.144417 6 6 0 4.785353 0.600967 2.189467 7 6 0 3.652563 -0.427133 2.071971 8 6 0 -0.586753 -0.063770 0.692880 9 1 0 -1.612508 0.295632 0.787170 10 1 0 0.033906 0.700379 0.212114 11 1 0 -0.563868 -0.947644 0.044915 12 1 0 2.126932 0.755452 3.065116 13 1 0 2.152830 0.933086 1.294620 14 1 0 3.747095 -0.987104 1.132373 15 1 0 3.722457 -1.161074 2.884744 16 1 0 4.673293 1.162963 3.127231 17 1 0 4.697855 1.338153 1.378677 18 1 0 6.965103 0.712422 2.230555 19 1 0 6.306405 -0.758439 2.964202 20 1 0 6.331114 -0.583242 1.203376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203598 0.000000 3 O 2.256488 1.380898 0.000000 4 C 3.173987 2.397876 1.437482 0.000000 5 C 6.926261 6.221770 4.949818 3.910074 0.000000 6 C 5.635165 4.930820 3.780285 2.542113 1.532159 7 C 4.441054 3.685903 2.396989 1.521543 2.553015 8 C 2.411643 1.511826 2.419669 3.208885 6.916152 9 H 2.583679 2.150051 3.346012 4.109305 7.912428 10 H 3.169154 2.161413 2.676760 2.982206 6.480897 11 H 3.060077 2.136126 2.707738 3.702581 7.116515 12 H 3.062117 2.667580 2.076591 1.098733 4.227668 13 H 3.623989 2.687452 2.089498 1.101140 4.225340 14 H 4.853657 3.928975 2.615466 2.142471 2.795299 15 H 4.454063 3.915233 2.604572 2.139039 2.795872 16 H 5.595302 5.086057 4.080350 2.769783 2.161956 17 H 5.918027 5.097045 4.087988 2.772853 2.161992 18 H 7.777848 7.094202 5.884430 4.718998 1.095615 19 H 6.988057 6.413415 5.105837 4.233355 1.096568 20 H 7.250750 6.422104 5.111785 4.235443 1.096691 6 7 8 9 10 6 C 0.000000 7 C 1.534278 0.000000 8 C 5.616153 4.472776 0.000000 9 H 6.556851 5.467548 1.090979 0.000000 10 H 5.147432 4.221970 1.095571 1.790304 0.000000 11 H 5.967534 4.707247 1.096182 1.787827 1.761042 12 H 2.803182 2.170805 3.696311 4.402713 3.538843 13 H 2.800220 2.168794 2.976764 3.852483 2.390776 14 H 2.171957 1.097883 4.452857 5.521769 4.181179 15 H 2.172083 1.097340 4.957584 5.914699 4.920708 16 H 1.098999 2.164225 5.924442 6.763094 5.498709 17 H 1.099309 2.165532 5.510243 6.423193 4.849747 18 H 2.182984 3.506659 7.745802 8.708186 7.219124 19 H 2.182154 2.819347 7.290891 8.280080 7.003312 20 H 2.182682 2.820189 6.956101 8.002924 6.502701 11 12 13 14 15 11 H 0.000000 12 H 4.388912 0.000000 13 H 3.532613 1.779573 0.000000 14 H 4.446181 3.065440 2.501027 0.000000 15 H 5.146141 2.500261 3.062308 1.761157 0.000000 16 H 6.432976 2.579511 3.124746 3.075726 2.522704 17 H 5.889780 3.129419 2.578429 2.524170 3.076650 18 H 8.013629 4.909811 4.907407 3.801311 3.801671 19 H 7.467173 4.446351 4.785493 3.155621 2.616335 20 H 7.001114 4.788875 4.445856 2.616352 3.156894 16 17 18 19 20 16 H 0.000000 17 H 1.757480 0.000000 18 H 2.501882 2.501530 0.000000 19 H 2.526939 3.081724 1.770750 0.000000 20 H 3.082016 2.527851 1.770814 1.769692 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3984894 0.6986876 0.6695775 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3111310008 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000055 0.000412 0.000023 Rot= 1.000000 -0.000121 -0.000014 -0.000030 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313985427 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000172553 0.000566681 0.000132942 2 6 -0.000251520 -0.000846847 0.000031598 3 8 0.000079769 0.000327810 -0.000650419 4 6 -0.000000838 -0.000048124 0.000485050 5 6 0.000000543 -0.000000281 0.000000151 6 6 -0.000000300 0.000000433 0.000000620 7 6 -0.000000115 -0.000000136 -0.000000214 8 6 0.000000343 -0.000000849 -0.000000395 9 1 0.000000213 0.000000783 -0.000000455 10 1 -0.000000177 0.000000292 0.000000287 11 1 0.000000062 0.000000138 -0.000000370 12 1 0.000000521 0.000000428 0.000000041 13 1 -0.000000855 -0.000000106 0.000000302 14 1 -0.000000112 0.000000312 -0.000000152 15 1 0.000000201 -0.000000247 -0.000000377 16 1 -0.000000089 -0.000000505 0.000000355 17 1 -0.000000061 0.000000048 0.000000574 18 1 -0.000000144 0.000000044 0.000000458 19 1 0.000000024 -0.000000263 -0.000000101 20 1 -0.000000016 0.000000390 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846847 RMS 0.000179093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730253 RMS 0.000097341 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.30D-09 DEPred=-5.99D-09 R= 8.85D-01 Trust test= 8.85D-01 RLast= 2.64D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00111 0.00210 0.00236 0.00254 0.00314 Eigenvalues --- 0.03550 0.03925 0.04014 0.04161 0.04622 Eigenvalues --- 0.05168 0.05419 0.05470 0.05769 0.06115 Eigenvalues --- 0.06520 0.07963 0.08274 0.10736 0.11163 Eigenvalues --- 0.12743 0.13849 0.14166 0.14444 0.14756 Eigenvalues --- 0.15028 0.15664 0.16068 0.16593 0.17761 Eigenvalues --- 0.20912 0.21567 0.23906 0.25680 0.29081 Eigenvalues --- 0.29541 0.31191 0.33134 0.33993 0.34035 Eigenvalues --- 0.34342 0.34432 0.34727 0.34796 0.34835 Eigenvalues --- 0.34882 0.34988 0.35051 0.35355 0.35563 Eigenvalues --- 0.36481 0.42492 0.898121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.35711701D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.68721 0.17877 0.13402 Iteration 1 RMS(Cart)= 0.00008865 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27447 0.00000 -0.00000 0.00000 -0.00000 2.27447 R2 2.60952 -0.00000 0.00002 -0.00002 0.00000 2.60952 R3 2.85694 -0.00000 -0.00000 0.00000 -0.00000 2.85694 R4 2.71645 0.00000 0.00001 -0.00001 0.00000 2.71645 R5 2.87530 0.00000 0.00000 -0.00000 0.00000 2.87530 R6 2.07630 0.00000 -0.00000 0.00000 0.00000 2.07631 R7 2.08085 -0.00000 0.00000 -0.00000 0.00000 2.08085 R8 2.89536 0.00000 0.00000 -0.00000 0.00000 2.89536 R9 2.07041 -0.00000 -0.00000 0.00000 -0.00000 2.07041 R10 2.07221 -0.00000 -0.00000 0.00000 0.00000 2.07221 R11 2.07245 -0.00000 -0.00000 0.00000 -0.00000 2.07244 R12 2.89936 0.00000 -0.00000 0.00000 0.00000 2.89937 R13 2.07681 -0.00000 0.00000 -0.00000 -0.00000 2.07681 R14 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R15 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 R16 2.07367 -0.00000 0.00000 -0.00000 0.00000 2.07367 R17 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R18 2.07033 -0.00000 -0.00000 -0.00000 -0.00000 2.07033 R19 2.07148 0.00000 0.00000 -0.00000 0.00000 2.07149 A1 2.12036 -0.00002 -0.00000 0.00000 -0.00000 2.12035 A2 2.17977 0.00003 0.00004 -0.00003 0.00000 2.17977 A3 1.98027 0.00001 -0.00004 0.00003 -0.00001 1.98026 A4 2.03476 -0.00000 -0.00008 0.00007 -0.00001 2.03476 A5 1.88793 0.00000 0.00001 -0.00000 0.00000 1.88793 A6 1.90584 0.00000 0.00002 -0.00001 0.00001 1.90585 A7 1.92134 -0.00000 -0.00002 0.00001 -0.00001 1.92133 A8 1.93471 -0.00000 -0.00000 0.00000 0.00000 1.93471 A9 1.92941 0.00000 0.00001 -0.00000 0.00000 1.92941 A10 1.88471 -0.00000 -0.00001 0.00000 -0.00001 1.88470 A11 1.94191 -0.00000 -0.00000 -0.00000 -0.00000 1.94191 A12 1.93975 0.00000 0.00000 -0.00000 0.00000 1.93975 A13 1.94035 -0.00000 -0.00000 0.00000 -0.00000 1.94035 A14 1.88067 0.00000 0.00000 -0.00000 0.00000 1.88067 A15 1.88062 0.00000 0.00000 -0.00000 0.00000 1.88062 A16 1.87770 -0.00000 0.00000 -0.00000 0.00000 1.87770 A17 1.96745 0.00000 0.00000 0.00000 0.00000 1.96745 A18 1.90943 -0.00000 0.00000 -0.00000 -0.00000 1.90943 A19 1.90917 -0.00000 -0.00000 0.00000 -0.00000 1.90917 A20 1.90999 -0.00000 0.00000 -0.00000 -0.00000 1.90999 A21 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A22 1.85282 0.00000 -0.00000 0.00000 0.00000 1.85282 A23 1.96501 -0.00000 0.00000 -0.00000 -0.00000 1.96501 A24 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A25 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A26 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A27 1.92243 -0.00000 -0.00000 -0.00000 -0.00000 1.92243 A28 1.86217 -0.00000 -0.00000 0.00000 -0.00000 1.86217 A29 1.92588 0.00000 0.00002 -0.00001 0.00001 1.92588 A30 1.93689 -0.00000 -0.00001 0.00002 0.00001 1.93690 A31 1.90136 -0.00000 -0.00002 0.00000 -0.00002 1.90134 A32 1.91856 -0.00000 0.00001 -0.00001 0.00000 1.91857 A33 1.91383 0.00000 0.00000 -0.00001 -0.00001 1.91382 A34 1.86625 0.00000 -0.00001 0.00001 0.00000 1.86626 D1 -1.69646 0.00073 -0.00000 0.00000 0.00000 -1.69646 D2 1.52166 0.00045 0.00001 0.00003 0.00004 1.52169 D3 0.13985 -0.00014 0.00018 0.00002 0.00020 0.14005 D4 2.27093 -0.00014 0.00020 0.00002 0.00022 2.27115 D5 -1.96206 -0.00014 0.00017 0.00005 0.00022 -1.96184 D6 -3.08130 0.00014 0.00017 -0.00000 0.00016 -3.08114 D7 -0.95023 0.00014 0.00019 -0.00001 0.00018 -0.95005 D8 1.09997 0.00014 0.00016 0.00002 0.00018 1.10015 D9 3.13397 -0.00000 0.00009 -0.00002 0.00006 3.13403 D10 1.02689 -0.00000 0.00007 -0.00002 0.00006 1.02695 D11 -1.03937 0.00000 0.00008 -0.00002 0.00006 -1.03931 D12 -3.13295 -0.00000 0.00002 -0.00001 0.00001 -3.13294 D13 1.01660 -0.00000 0.00001 -0.00000 0.00001 1.01661 D14 -1.00128 -0.00000 0.00002 -0.00001 0.00001 -1.00127 D15 -1.04394 0.00000 0.00004 -0.00002 0.00003 -1.04392 D16 3.10561 0.00000 0.00004 -0.00002 0.00002 3.10564 D17 1.08773 0.00000 0.00004 -0.00002 0.00002 1.08776 D18 1.04541 0.00000 0.00004 -0.00002 0.00002 1.04543 D19 -1.08822 0.00000 0.00003 -0.00001 0.00002 -1.08820 D20 -3.10610 0.00000 0.00004 -0.00002 0.00002 -3.10608 D21 -3.14113 -0.00000 -0.00001 0.00001 -0.00000 -3.14113 D22 -1.01176 -0.00000 -0.00000 0.00000 -0.00000 -1.01176 D23 1.01101 0.00000 -0.00001 0.00001 0.00000 1.01101 D24 -1.04524 -0.00000 -0.00000 0.00000 0.00000 -1.04524 D25 1.08412 -0.00000 0.00000 -0.00000 0.00000 1.08412 D26 3.10689 0.00000 -0.00000 0.00000 0.00000 3.10689 D27 1.04583 -0.00000 -0.00000 0.00000 0.00000 1.04583 D28 -3.10798 0.00000 0.00000 0.00000 0.00000 -3.10798 D29 -1.08522 0.00000 -0.00000 0.00001 0.00000 -1.08522 D30 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D31 -1.02431 -0.00000 0.00001 -0.00000 0.00001 -1.02430 D32 1.02464 -0.00000 0.00000 0.00000 0.00000 1.02465 D33 1.01034 0.00000 0.00000 0.00000 0.00000 1.01035 D34 3.12982 -0.00000 0.00000 0.00000 0.00001 3.12983 D35 -1.10441 -0.00000 -0.00000 0.00001 0.00000 -1.10441 D36 -1.01403 0.00000 0.00000 0.00000 0.00000 -1.01402 D37 1.10545 -0.00000 0.00001 -0.00000 0.00000 1.10546 D38 -3.12878 -0.00000 0.00000 0.00000 0.00000 -3.12878 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-4.094289D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3809 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4375 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5215 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0987 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1011 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0956 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4874 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.8916 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.4609 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.5832 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1702 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1967 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.0846 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.8508 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.547 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9856 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2632 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1393 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1741 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7545 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7515 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.584 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7268 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4024 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3871 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4343 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5182 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1589 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5865 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6745 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4397 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1051 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.147 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6945 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.3447 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.9754 -DE/DX = 0.0 ! ! A31 A(2,8,11) 108.94 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9256 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.6543 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9285 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -97.2 -DE/DX = 0.0007 ! ! D2 D(8,2,3,4) 87.1845 -DE/DX = 0.0005 ! ! D3 D(1,2,8,9) 8.013 -DE/DX = -0.0001 ! ! D4 D(1,2,8,10) 130.1146 -DE/DX = -0.0001 ! ! D5 D(1,2,8,11) -112.4177 -DE/DX = -0.0001 ! ! D6 D(3,2,8,9) -176.5457 -DE/DX = 0.0001 ! ! D7 D(3,2,8,10) -54.4442 -DE/DX = 0.0001 ! ! D8 D(3,2,8,11) 63.0236 -DE/DX = 0.0001 ! ! D9 D(2,3,4,7) 179.5633 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.8364 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.5515 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.505 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.247 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.369 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8136 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9385 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3225 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8975 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3504 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.9664 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9733 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9695 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9264 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8881 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1157 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0116 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9218 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0743 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1784 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8742 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6886 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7077 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8883 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3255 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2782 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0994 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3378 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01453949 RMS(Int)= 0.00407150 Iteration 2 RMS(Cart)= 0.00015372 RMS(Int)= 0.00406966 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00406966 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406966 Iteration 1 RMS(Cart)= 0.00555132 RMS(Int)= 0.00155476 Iteration 2 RMS(Cart)= 0.00212074 RMS(Int)= 0.00172863 Iteration 3 RMS(Cart)= 0.00081042 RMS(Int)= 0.00187288 Iteration 4 RMS(Cart)= 0.00030974 RMS(Int)= 0.00193656 Iteration 5 RMS(Cart)= 0.00011839 RMS(Int)= 0.00196199 Iteration 6 RMS(Cart)= 0.00004525 RMS(Int)= 0.00197187 Iteration 7 RMS(Cart)= 0.00001730 RMS(Int)= 0.00197566 Iteration 8 RMS(Cart)= 0.00000661 RMS(Int)= 0.00197711 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00197767 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00197788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.654078 -0.424227 3.073117 2 6 0 -0.031159 -0.425196 2.043173 3 8 0 1.291553 -0.819690 2.002053 4 6 0 2.276922 0.219741 2.124556 5 6 0 6.178065 -0.043620 2.145115 6 6 0 4.789154 0.600876 2.200522 7 6 0 3.654673 -0.423283 2.066065 8 6 0 -0.599793 -0.081319 0.685202 9 1 0 -1.619825 0.292677 0.784780 10 1 0 0.022757 0.662868 0.176315 11 1 0 -0.596598 -0.981602 0.059765 12 1 0 2.130871 0.745451 3.078250 13 1 0 2.157309 0.951975 1.310887 14 1 0 3.748414 -0.967957 1.117429 15 1 0 3.723227 -1.170555 2.866728 16 1 0 4.677890 1.147629 3.147359 17 1 0 4.703000 1.351394 1.401896 18 1 0 6.969080 0.708019 2.243694 19 1 0 6.307832 -0.773577 2.953079 20 1 0 6.333090 -0.569603 1.195347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203666 0.000000 3 O 2.255892 1.380899 0.000000 4 C 3.147257 2.397875 1.437489 0.000000 5 C 6.905376 6.221772 4.949823 3.910076 0.000000 6 C 5.607230 4.930821 3.780292 2.542114 1.532161 7 C 4.424872 3.685904 2.396992 1.521545 2.553017 8 C 2.413020 1.511847 2.420016 3.230769 6.933407 9 H 2.585170 2.150060 3.345928 4.121281 7.922796 10 H 3.167229 2.161469 2.672291 3.012186 6.501008 11 H 3.065006 2.136170 2.713635 3.736804 7.150143 12 H 3.020615 2.667616 2.076613 1.098743 4.227665 13 H 3.592114 2.687422 2.089507 1.101149 4.225354 14 H 4.847916 3.928965 2.615475 2.142480 2.795307 15 H 4.445267 3.915254 2.604574 2.139051 2.795878 16 H 5.559328 5.086074 4.080361 2.769792 2.161965 17 H 5.885923 5.097035 4.088002 2.772855 2.162003 18 H 7.751288 7.094204 5.884437 4.718999 1.095620 19 H 6.971704 6.413432 5.105843 4.233364 1.096578 20 H 7.236551 6.422097 5.111792 4.235445 1.096700 6 7 8 9 10 6 C 0.000000 7 C 1.534284 0.000000 8 C 5.639356 4.486001 0.000000 9 H 6.570717 5.474908 1.090988 0.000000 10 H 5.178783 4.235764 1.095605 1.790348 0.000000 11 H 6.007779 4.733949 1.096217 1.787856 1.761099 12 H 2.803172 2.170814 3.723810 4.419585 3.587784 13 H 2.800237 2.168808 3.010115 3.870169 2.434573 14 H 2.171974 1.097892 4.458683 5.524296 4.174423 15 H 2.172096 1.097349 4.963264 5.918088 4.928817 16 H 1.099008 2.164240 5.952014 6.780409 5.543677 17 H 1.099319 2.165546 5.539488 6.440483 4.886797 18 H 2.182984 3.506663 7.767869 8.721825 7.247586 19 H 2.182166 2.819353 7.303272 8.287712 7.019684 20 H 2.182691 2.820191 6.968755 8.010053 6.509817 11 12 13 14 15 11 H 0.000000 12 H 4.419622 0.000000 13 H 3.589991 1.779585 0.000000 14 H 4.471909 3.065458 2.501035 0.000000 15 H 5.155156 2.500284 3.062331 1.761172 0.000000 16 H 6.472024 2.579502 3.124778 3.075752 2.522719 17 H 5.943898 3.129405 2.578441 2.524192 3.076672 18 H 8.053810 4.909801 4.907421 3.801323 3.801680 19 H 7.489039 4.446360 4.785516 3.155633 2.616340 20 H 7.034193 4.788876 4.445863 2.616354 3.156904 16 17 18 19 20 16 H 0.000000 17 H 1.757496 0.000000 18 H 2.501883 2.501535 0.000000 19 H 2.526952 3.081746 1.770763 0.000000 20 H 3.082033 2.527862 1.770828 1.769708 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3912633 0.6988380 0.6700764 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3119767181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.007827 -0.009089 -0.006872 Rot= 0.999989 0.004474 0.000292 0.001408 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314062388 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000582508 0.000085992 -0.000133229 2 6 0.001025848 0.002007674 0.001334055 3 8 0.000005589 -0.000542518 -0.002439143 4 6 -0.000123085 -0.000059457 0.001297463 5 6 -0.000000191 -0.000001064 -0.000005410 6 6 -0.000010227 0.000011061 0.000010048 7 6 -0.000034215 -0.000032091 -0.000051582 8 6 -0.000216933 -0.001316314 0.000052074 9 1 -0.000056979 -0.000131873 0.000031487 10 1 0.000243534 -0.000066288 0.000292288 11 1 -0.000053811 0.000096772 -0.000241471 12 1 -0.000059064 0.000024442 -0.000049244 13 1 -0.000158771 -0.000067628 -0.000107343 14 1 0.000021529 -0.000004587 0.000008930 15 1 0.000001380 0.000004395 0.000006785 16 1 -0.000003425 -0.000006308 -0.000011905 17 1 -0.000000067 -0.000004380 0.000005472 18 1 0.000000458 -0.000002032 0.000000601 19 1 -0.000000423 0.000002931 -0.000003018 20 1 0.000001361 0.000001272 0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439143 RMS 0.000536204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529693 RMS 0.000292522 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00111 0.00210 0.00236 0.00254 0.00314 Eigenvalues --- 0.03550 0.03927 0.04014 0.04161 0.04622 Eigenvalues --- 0.05168 0.05419 0.05470 0.05769 0.06114 Eigenvalues --- 0.06520 0.07963 0.08274 0.10736 0.11163 Eigenvalues --- 0.12743 0.13848 0.14162 0.14444 0.14755 Eigenvalues --- 0.15028 0.15665 0.16068 0.16593 0.17761 Eigenvalues --- 0.20912 0.21577 0.23905 0.25691 0.29083 Eigenvalues --- 0.29541 0.31191 0.33135 0.34000 0.34043 Eigenvalues --- 0.34342 0.34432 0.34727 0.34796 0.34835 Eigenvalues --- 0.34882 0.34989 0.35051 0.35367 0.35563 Eigenvalues --- 0.36481 0.42494 0.898121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.83508017D-05 EMin= 1.11118410D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00857740 RMS(Int)= 0.00008165 Iteration 2 RMS(Cart)= 0.00012575 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001749 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27460 0.00019 0.00000 -0.00005 -0.00005 2.27455 R2 2.60952 -0.00011 0.00000 0.00083 0.00083 2.61035 R3 2.85698 -0.00041 0.00000 -0.00106 -0.00106 2.85592 R4 2.71646 -0.00025 0.00000 0.00042 0.00042 2.71688 R5 2.87530 -0.00001 0.00000 -0.00017 -0.00017 2.87514 R6 2.07632 -0.00002 0.00000 -0.00015 -0.00015 2.07617 R7 2.08087 0.00005 0.00000 0.00026 0.00026 2.08113 R8 2.89537 0.00000 0.00000 -0.00002 -0.00002 2.89535 R9 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07222 R11 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R12 2.89938 -0.00001 0.00000 0.00001 0.00001 2.89938 R13 2.07682 -0.00001 0.00000 -0.00003 -0.00003 2.07679 R14 2.07741 -0.00001 0.00000 -0.00003 -0.00003 2.07738 R15 2.07472 -0.00000 0.00000 -0.00001 -0.00001 2.07470 R16 2.07369 0.00000 0.00000 0.00003 0.00003 2.07372 R17 2.06167 0.00001 0.00000 0.00003 0.00003 2.06170 R18 2.07039 -0.00004 0.00000 0.00037 0.00037 2.07076 R19 2.07155 0.00006 0.00000 -0.00024 -0.00024 2.07131 A1 2.11931 0.00111 0.00000 0.00394 0.00384 2.12315 A2 2.18187 -0.00025 0.00000 0.00010 0.00001 2.18188 A3 1.98068 -0.00090 0.00000 -0.00525 -0.00534 1.97533 A4 2.03475 -0.00091 0.00000 -0.00544 -0.00544 2.02931 A5 1.88792 0.00007 0.00000 0.00047 0.00047 1.88839 A6 1.90585 -0.00001 0.00000 0.00063 0.00063 1.90648 A7 1.92133 -0.00019 0.00000 -0.00237 -0.00237 1.91896 A8 1.93471 0.00005 0.00000 0.00058 0.00058 1.93529 A9 1.92941 0.00009 0.00000 0.00040 0.00039 1.92981 A10 1.88470 -0.00001 0.00000 0.00026 0.00026 1.88496 A11 1.94190 0.00000 0.00000 0.00004 0.00004 1.94194 A12 1.93975 -0.00000 0.00000 -0.00000 -0.00000 1.93975 A13 1.94035 0.00000 0.00000 0.00002 0.00002 1.94037 A14 1.88067 -0.00000 0.00000 -0.00003 -0.00003 1.88065 A15 1.88062 -0.00000 0.00000 -0.00002 -0.00002 1.88060 A16 1.87770 -0.00000 0.00000 -0.00001 -0.00001 1.87768 A17 1.96745 0.00000 0.00000 0.00004 0.00004 1.96749 A18 1.90943 0.00000 0.00000 0.00005 0.00005 1.90948 A19 1.90917 -0.00000 0.00000 0.00002 0.00002 1.90919 A20 1.90999 -0.00000 0.00000 -0.00004 -0.00004 1.90996 A21 1.91145 -0.00000 0.00000 -0.00007 -0.00007 1.91138 A22 1.85282 -0.00000 0.00000 -0.00001 -0.00001 1.85282 A23 1.96500 -0.00003 0.00000 -0.00006 -0.00006 1.96494 A24 1.89673 0.00003 0.00000 0.00019 0.00019 1.89692 A25 1.89263 0.00000 0.00000 -0.00001 -0.00001 1.89263 A26 1.92170 -0.00000 0.00000 -0.00010 -0.00010 1.92160 A27 1.92243 0.00001 0.00000 -0.00004 -0.00004 1.92238 A28 1.86217 -0.00001 0.00000 0.00003 0.00003 1.86220 A29 1.92586 -0.00000 0.00000 0.00140 0.00140 1.92725 A30 1.93690 -0.00063 0.00000 -0.00405 -0.00405 1.93286 A31 1.90136 0.00047 0.00000 0.00126 0.00126 1.90261 A32 1.91858 0.00028 0.00000 0.00055 0.00055 1.91913 A33 1.91382 -0.00013 0.00000 0.00133 0.00133 1.91514 A34 1.86626 0.00002 0.00000 -0.00049 -0.00049 1.86576 D1 -1.63363 0.00079 0.00000 0.00000 0.00000 -1.63363 D2 1.56052 0.00153 0.00000 0.02417 0.02420 1.58472 D3 0.12763 0.00039 0.00000 -0.00460 -0.00461 0.12303 D4 2.25872 0.00031 0.00000 -0.00569 -0.00570 2.25303 D5 -1.97425 0.00025 0.00000 -0.00789 -0.00790 -1.98215 D6 -3.06872 -0.00033 0.00000 -0.02965 -0.02963 -3.09835 D7 -0.93763 -0.00041 0.00000 -0.03074 -0.03073 -0.96836 D8 1.11258 -0.00047 0.00000 -0.03294 -0.03293 1.07965 D9 3.13403 -0.00001 0.00000 -0.00657 -0.00657 3.12746 D10 1.02695 -0.00011 0.00000 -0.00793 -0.00793 1.01902 D11 -1.03931 0.00002 0.00000 -0.00722 -0.00722 -1.04652 D12 -3.13294 -0.00007 0.00000 -0.00295 -0.00295 -3.13589 D13 1.01661 -0.00006 0.00000 -0.00292 -0.00292 1.01370 D14 -1.00127 -0.00007 0.00000 -0.00305 -0.00305 -1.00431 D15 -1.04392 -0.00001 0.00000 -0.00154 -0.00154 -1.04546 D16 3.10564 0.00000 0.00000 -0.00150 -0.00150 3.10413 D17 1.08775 -0.00001 0.00000 -0.00164 -0.00164 1.08612 D18 1.04543 0.00007 0.00000 -0.00058 -0.00058 1.04485 D19 -1.08820 0.00007 0.00000 -0.00055 -0.00055 -1.08875 D20 -3.10608 0.00006 0.00000 -0.00068 -0.00068 -3.10676 D21 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14110 D22 -1.01176 -0.00000 0.00000 0.00005 0.00005 -1.01171 D23 1.01101 0.00000 0.00000 0.00008 0.00008 1.01109 D24 -1.04525 0.00000 0.00000 0.00002 0.00002 -1.04523 D25 1.08412 -0.00000 0.00000 0.00004 0.00004 1.08416 D26 3.10689 0.00000 0.00000 0.00007 0.00007 3.10696 D27 1.04583 -0.00000 0.00000 0.00002 0.00002 1.04585 D28 -3.10798 -0.00000 0.00000 0.00003 0.00003 -3.10795 D29 -1.08522 0.00000 0.00000 0.00007 0.00007 -1.08515 D30 3.13940 -0.00001 0.00000 0.00004 0.00004 3.13944 D31 -1.02431 0.00001 0.00000 0.00017 0.00017 -1.02414 D32 1.02465 0.00000 0.00000 0.00011 0.00011 1.02476 D33 1.01035 -0.00001 0.00000 -0.00003 -0.00003 1.01032 D34 3.12983 0.00000 0.00000 0.00010 0.00010 3.12993 D35 -1.10440 0.00000 0.00000 0.00005 0.00005 -1.10436 D36 -1.01402 -0.00001 0.00000 0.00004 0.00004 -1.01398 D37 1.10545 0.00001 0.00000 0.00017 0.00017 1.10563 D38 -3.12878 0.00000 0.00000 0.00012 0.00012 -3.12866 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.044495 0.001800 NO RMS Displacement 0.008628 0.001200 NO Predicted change in Energy=-4.440648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.652252 -0.414594 3.074879 2 6 0 -0.029540 -0.411636 2.044846 3 8 0 1.290720 -0.814766 1.994921 4 6 0 2.278061 0.222292 2.124104 5 6 0 6.178752 -0.046168 2.145561 6 6 0 4.790642 0.599947 2.201904 7 6 0 3.654880 -0.422434 2.064714 8 6 0 -0.603526 -0.084893 0.685519 9 1 0 -1.631044 0.269131 0.781221 10 1 0 0.006651 0.670643 0.177951 11 1 0 -0.579151 -0.985813 0.061689 12 1 0 2.131188 0.744883 3.079291 13 1 0 2.159559 0.957115 1.312420 14 1 0 3.748457 -0.965142 1.114944 15 1 0 3.722137 -1.171524 2.863811 16 1 0 4.679667 1.144721 3.149893 17 1 0 4.705694 1.352332 1.404928 18 1 0 6.970701 0.704217 2.246162 19 1 0 6.307288 -0.778122 2.951909 20 1 0 6.333499 -0.570190 1.194667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203639 0.000000 3 O 2.258669 1.381338 0.000000 4 C 3.145843 2.394403 1.437713 0.000000 5 C 6.903766 6.219855 4.950383 3.909978 0.000000 6 C 5.605040 4.927689 3.780702 2.541996 1.532151 7 C 4.424011 3.684489 2.397508 1.521457 2.553046 8 C 2.412492 1.511288 2.415661 3.235341 6.937761 9 H 2.585804 2.150583 3.344340 4.133597 7.934340 10 H 3.162923 2.158225 2.675192 3.024537 6.517679 11 H 3.067727 2.136508 2.695007 3.725149 7.134053 12 H 3.015285 2.660142 2.077197 1.098661 4.228521 13 H 3.590839 2.683669 2.088121 1.101288 4.225472 14 H 4.848782 3.929930 2.614851 2.142538 2.795178 15 H 4.444408 3.914487 2.606536 2.138983 2.795938 16 H 5.555758 5.081339 4.081484 2.769627 2.161979 17 H 5.883736 5.093478 4.087352 2.772653 2.162000 18 H 7.749059 7.091476 5.884948 4.718901 1.095619 19 H 6.970112 6.411900 5.107163 4.233292 1.096574 20 H 7.236029 6.421543 5.111736 4.235382 1.096698 6 7 8 9 10 6 C 0.000000 7 C 1.534288 0.000000 8 C 5.644952 4.488890 0.000000 9 H 6.585274 5.483303 1.091002 0.000000 10 H 5.194993 4.250207 1.095799 1.790864 0.000000 11 H 5.994150 4.717682 1.096091 1.788601 1.760832 12 H 2.804196 2.171090 3.727913 4.434169 3.596796 13 H 2.800241 2.169121 3.018845 3.888981 2.450326 14 H 2.171896 1.097885 4.460830 5.529362 4.189852 15 H 2.172081 1.097367 4.963576 5.921927 4.940876 16 H 1.098990 2.164204 5.957955 6.797231 5.558261 17 H 1.099305 2.165485 5.547160 6.458838 4.904199 18 H 2.183000 3.506699 7.773495 8.736440 7.264751 19 H 2.182154 2.819379 7.305918 8.296128 7.035039 20 H 2.182694 2.820251 6.972594 8.019311 6.527050 11 12 13 14 15 11 H 0.000000 12 H 4.409895 0.000000 13 H 3.583272 1.779797 0.000000 14 H 4.453984 3.065682 2.501732 0.000000 15 H 5.136872 2.500034 3.062607 1.761199 0.000000 16 H 6.459981 2.580621 3.124491 3.075661 2.522637 17 H 5.933027 3.130586 2.578285 2.524100 3.076618 18 H 8.039179 4.910871 4.907435 3.801219 3.801719 19 H 7.471248 4.446975 4.785668 3.155476 2.616397 20 H 7.017202 4.789640 4.446156 2.616254 3.157033 16 17 18 19 20 16 H 0.000000 17 H 1.757465 0.000000 18 H 2.501921 2.501597 0.000000 19 H 2.526988 3.081735 1.770742 0.000000 20 H 3.082043 2.527856 1.770814 1.769695 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3984610 0.6986938 0.6699923 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3194911682 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000730 0.002857 -0.001279 Rot= 1.000000 0.000764 0.000005 0.000502 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314106606 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000393276 0.001299645 0.000252508 2 6 -0.000567041 -0.001987499 0.000127765 3 8 0.000149785 0.000824558 -0.001496945 4 6 0.000028292 -0.000135448 0.001102102 5 6 0.000005355 -0.000001527 0.000000032 6 6 -0.000002274 0.000002034 0.000002784 7 6 0.000004134 0.000002699 0.000000908 8 6 -0.000009485 -0.000005095 0.000004277 9 1 0.000001920 0.000007464 -0.000001565 10 1 -0.000009770 -0.000000757 -0.000003122 11 1 0.000000073 -0.000000908 0.000005088 12 1 0.000004340 0.000006909 -0.000003300 13 1 0.000002886 -0.000011141 0.000008066 14 1 -0.000002819 0.000000203 0.000000960 15 1 0.000002527 -0.000001316 -0.000000251 16 1 0.000001075 -0.000000446 -0.000000418 17 1 -0.000000074 -0.000001159 0.000000368 18 1 -0.000001117 0.000000509 0.000000261 19 1 0.000000231 0.000000155 -0.000000310 20 1 -0.000001317 0.000001119 0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987499 RMS 0.000415796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667769 RMS 0.000222546 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.42D-05 DEPred=-4.44D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.1852D+00 1.8749D-01 Trust test= 9.96D-01 RLast= 6.25D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00210 0.00236 0.00254 0.00314 Eigenvalues --- 0.03550 0.03881 0.04013 0.04161 0.04622 Eigenvalues --- 0.05166 0.05419 0.05470 0.05770 0.06109 Eigenvalues --- 0.06520 0.07963 0.08274 0.10737 0.11168 Eigenvalues --- 0.12744 0.13851 0.14168 0.14451 0.14771 Eigenvalues --- 0.15028 0.15738 0.16118 0.16593 0.17761 Eigenvalues --- 0.20913 0.21572 0.23923 0.25707 0.29084 Eigenvalues --- 0.29542 0.31194 0.33162 0.33996 0.34046 Eigenvalues --- 0.34340 0.34432 0.34728 0.34796 0.34835 Eigenvalues --- 0.34882 0.34989 0.35051 0.35372 0.35563 Eigenvalues --- 0.36480 0.42538 0.898081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22642752D-07 EMin= 1.11961412D-03 Quartic linear search produced a step of -0.00271. Iteration 1 RMS(Cart)= 0.00145355 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27455 0.00001 0.00000 0.00003 0.00003 2.27458 R2 2.61035 -0.00000 -0.00000 -0.00012 -0.00012 2.61023 R3 2.85592 0.00000 0.00000 -0.00000 0.00000 2.85592 R4 2.71688 0.00003 -0.00000 0.00004 0.00004 2.71692 R5 2.87514 0.00000 0.00000 0.00002 0.00002 2.87516 R6 2.07617 -0.00000 0.00000 -0.00001 -0.00001 2.07616 R7 2.08113 -0.00001 -0.00000 -0.00003 -0.00003 2.08111 R8 2.89535 0.00000 0.00000 -0.00000 -0.00000 2.89534 R9 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07223 R11 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R12 2.89938 0.00000 -0.00000 0.00000 0.00000 2.89939 R13 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 R14 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 R15 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 R16 2.07372 0.00000 -0.00000 -0.00000 -0.00000 2.07372 R17 2.06170 0.00000 -0.00000 0.00001 0.00000 2.06170 R18 2.07076 -0.00000 -0.00000 -0.00002 -0.00002 2.07074 R19 2.07131 -0.00000 0.00000 0.00001 0.00001 2.07132 A1 2.12315 -0.00004 -0.00001 0.00001 0.00000 2.12315 A2 2.18188 0.00004 -0.00000 -0.00016 -0.00016 2.18172 A3 1.97533 0.00004 0.00001 0.00013 0.00014 1.97548 A4 2.02931 0.00008 0.00001 0.00042 0.00044 2.02975 A5 1.88839 0.00000 -0.00000 -0.00002 -0.00002 1.88838 A6 1.90648 0.00001 -0.00000 0.00009 0.00009 1.90658 A7 1.91896 -0.00000 0.00001 -0.00008 -0.00007 1.91890 A8 1.93529 -0.00000 -0.00000 -0.00002 -0.00002 1.93527 A9 1.92981 -0.00000 -0.00000 0.00001 0.00001 1.92982 A10 1.88496 -0.00000 -0.00000 0.00001 0.00001 1.88497 A11 1.94194 -0.00000 -0.00000 -0.00001 -0.00001 1.94192 A12 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A13 1.94037 -0.00000 -0.00000 -0.00001 -0.00001 1.94036 A14 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A15 1.88060 0.00000 0.00000 0.00000 0.00001 1.88061 A16 1.87768 0.00000 0.00000 0.00000 0.00000 1.87769 A17 1.96749 0.00000 -0.00000 0.00000 0.00000 1.96749 A18 1.90948 -0.00000 -0.00000 -0.00001 -0.00001 1.90947 A19 1.90919 -0.00000 -0.00000 -0.00000 -0.00000 1.90919 A20 1.90996 0.00000 0.00000 0.00001 0.00001 1.90997 A21 1.91138 -0.00000 0.00000 -0.00001 -0.00001 1.91137 A22 1.85282 0.00000 0.00000 0.00001 0.00001 1.85282 A23 1.96494 0.00000 0.00000 -0.00001 -0.00001 1.96493 A24 1.89692 -0.00000 -0.00000 -0.00004 -0.00004 1.89688 A25 1.89263 0.00000 0.00000 0.00003 0.00003 1.89265 A26 1.92160 0.00000 0.00000 0.00001 0.00001 1.92161 A27 1.92238 -0.00000 0.00000 0.00001 0.00001 1.92239 A28 1.86220 -0.00000 -0.00000 0.00000 0.00000 1.86220 A29 1.92725 0.00000 -0.00000 -0.00002 -0.00002 1.92723 A30 1.93286 0.00001 0.00001 0.00018 0.00019 1.93305 A31 1.90261 -0.00001 -0.00000 -0.00012 -0.00012 1.90249 A32 1.91913 -0.00001 -0.00000 0.00002 0.00002 1.91915 A33 1.91514 0.00000 -0.00000 -0.00009 -0.00010 1.91505 A34 1.86576 0.00000 0.00000 0.00002 0.00002 1.86579 D1 -1.63363 0.00167 -0.00000 0.00000 0.00000 -1.63363 D2 1.58472 0.00104 -0.00007 0.00036 0.00029 1.58501 D3 0.12303 -0.00032 0.00001 0.00183 0.00184 0.12487 D4 2.25303 -0.00032 0.00002 0.00197 0.00198 2.25501 D5 -1.98215 -0.00032 0.00002 0.00203 0.00205 -1.98011 D6 -3.09835 0.00033 0.00008 0.00147 0.00155 -3.09681 D7 -0.96836 0.00033 0.00008 0.00160 0.00169 -0.96667 D8 1.07965 0.00033 0.00009 0.00167 0.00176 1.08141 D9 3.12746 -0.00001 0.00002 -0.00226 -0.00224 3.12522 D10 1.01902 -0.00001 0.00002 -0.00228 -0.00225 1.01677 D11 -1.04652 -0.00001 0.00002 -0.00230 -0.00228 -1.04881 D12 -3.13589 -0.00000 0.00001 -0.00028 -0.00027 -3.13617 D13 1.01370 -0.00000 0.00001 -0.00026 -0.00025 1.01344 D14 -1.00431 -0.00000 0.00001 -0.00026 -0.00025 -1.00456 D15 -1.04546 0.00000 0.00000 -0.00019 -0.00019 -1.04564 D16 3.10413 0.00000 0.00000 -0.00017 -0.00017 3.10397 D17 1.08612 0.00000 0.00000 -0.00016 -0.00016 1.08596 D18 1.04485 0.00000 0.00000 -0.00018 -0.00018 1.04466 D19 -1.08875 -0.00000 0.00000 -0.00016 -0.00016 -1.08891 D20 -3.10676 -0.00000 0.00000 -0.00016 -0.00015 -3.10692 D21 -3.14110 -0.00000 -0.00000 -0.00003 -0.00003 -3.14113 D22 -1.01171 0.00000 -0.00000 -0.00002 -0.00002 -1.01173 D23 1.01109 -0.00000 -0.00000 -0.00002 -0.00002 1.01107 D24 -1.04523 -0.00000 -0.00000 -0.00003 -0.00003 -1.04526 D25 1.08416 0.00000 -0.00000 -0.00002 -0.00002 1.08414 D26 3.10696 0.00000 -0.00000 -0.00002 -0.00002 3.10694 D27 1.04585 -0.00000 -0.00000 -0.00003 -0.00003 1.04583 D28 -3.10795 0.00000 -0.00000 -0.00002 -0.00002 -3.10796 D29 -1.08515 0.00000 -0.00000 -0.00001 -0.00001 -1.08516 D30 3.13944 0.00000 -0.00000 0.00003 0.00003 3.13946 D31 -1.02414 -0.00000 -0.00000 -0.00002 -0.00002 -1.02416 D32 1.02476 -0.00000 -0.00000 -0.00001 -0.00001 1.02475 D33 1.01032 0.00000 0.00000 0.00003 0.00003 1.01035 D34 3.12993 -0.00000 -0.00000 -0.00002 -0.00002 3.12991 D35 -1.10436 -0.00000 -0.00000 -0.00001 -0.00001 -1.10436 D36 -1.01398 0.00000 -0.00000 0.00002 0.00002 -1.01396 D37 1.10563 -0.00000 -0.00000 -0.00003 -0.00003 1.10560 D38 -3.12866 -0.00000 -0.00000 -0.00002 -0.00002 -3.12868 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005728 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-6.195421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.651112 -0.417075 3.075066 2 6 0 -0.029245 -0.412364 2.044509 3 8 0 1.291151 -0.814620 1.992953 4 6 0 2.278450 0.222440 2.122658 5 6 0 6.179125 -0.046167 2.146603 6 6 0 4.791004 0.600017 2.201839 7 6 0 3.655285 -0.422381 2.064403 8 6 0 -0.604858 -0.084477 0.686145 9 1 0 -1.631972 0.270287 0.783472 10 1 0 0.005142 0.670734 0.177906 11 1 0 -0.582182 -0.985220 0.061985 12 1 0 2.130967 0.745292 3.077604 13 1 0 2.160545 0.957033 1.310701 14 1 0 3.749390 -0.965484 1.114913 15 1 0 3.722032 -1.171145 2.863847 16 1 0 4.679496 1.145202 3.149529 17 1 0 4.706558 1.352057 1.404486 18 1 0 6.971029 0.704248 2.247326 19 1 0 6.307173 -0.777762 2.953354 20 1 0 6.334406 -0.570618 1.196034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203656 0.000000 3 O 2.258626 1.381272 0.000000 4 C 3.146171 2.394689 1.437733 0.000000 5 C 6.903024 6.219998 4.950396 3.909986 0.000000 6 C 5.604786 4.927927 3.780715 2.542000 1.532150 7 C 4.423406 3.684597 2.397517 1.521467 2.553049 8 C 2.412406 1.511289 2.415721 3.235929 6.939512 9 H 2.585722 2.150572 3.344326 4.133655 7.935458 10 H 3.163469 2.158354 2.674788 3.025055 6.519799 11 H 3.066952 2.136424 2.695760 3.726665 7.137417 12 H 3.015139 2.659693 2.077278 1.098657 4.228564 13 H 3.592571 2.684940 2.088078 1.101273 4.225414 14 H 4.848440 3.930416 2.614700 2.142517 2.795199 15 H 4.442705 3.913968 2.606675 2.139011 2.795946 16 H 5.555324 5.081271 4.081599 2.769652 2.161969 17 H 5.884326 5.094177 4.087271 2.772637 2.161995 18 H 7.748519 7.091670 5.884953 4.718896 1.095619 19 H 6.968690 6.411685 5.107270 4.233329 1.096575 20 H 7.235454 6.421916 5.111658 4.235370 1.096696 6 7 8 9 10 6 C 0.000000 7 C 1.534289 0.000000 8 C 5.646343 4.490278 0.000000 9 H 6.585978 5.484128 1.091005 0.000000 10 H 5.196709 4.251743 1.095788 1.790868 0.000000 11 H 5.996923 4.720445 1.096097 1.788546 1.760843 12 H 2.804259 2.171079 3.727242 4.432649 3.596240 13 H 2.800161 2.169124 3.020310 3.890087 2.451725 14 H 2.171903 1.097883 4.463126 5.531368 4.192205 15 H 2.172089 1.097367 4.964395 5.922081 4.941869 16 H 1.098990 2.164214 5.958588 6.796935 5.559249 17 H 1.099303 2.165478 5.548944 6.460096 4.906323 18 H 2.182989 3.506695 7.775181 8.737437 7.266856 19 H 2.182160 2.819404 7.307330 8.296796 7.036821 20 H 2.182686 2.820236 6.974935 8.021253 6.529711 11 12 13 14 15 11 H 0.000000 12 H 4.410194 0.000000 13 H 3.585275 1.779791 0.000000 14 H 4.457754 3.065649 2.501766 0.000000 15 H 5.139189 2.499983 3.062621 1.761197 0.000000 16 H 6.461957 2.580717 3.124389 3.075672 2.522660 17 H 5.935987 3.130680 2.578182 2.524088 3.076617 18 H 8.042451 4.910931 4.907333 3.801226 3.801733 19 H 7.474375 4.447003 4.785640 3.155529 2.616432 20 H 7.021194 4.789659 4.446120 2.616259 3.157013 16 17 18 19 20 16 H 0.000000 17 H 1.757469 0.000000 18 H 2.501906 2.501572 0.000000 19 H 2.526977 3.081736 1.770744 0.000000 20 H 3.082031 2.527849 1.770815 1.769697 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3999356 0.6985990 0.6699066 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3105352611 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000229 0.001123 -0.000138 Rot= 1.000000 -0.000303 -0.000016 -0.000082 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314106668 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000409383 0.001306103 0.000251350 2 6 -0.000597781 -0.001969391 0.000141156 3 8 0.000183291 0.000801833 -0.001487858 4 6 0.000007480 -0.000138731 0.001093889 5 6 0.000004680 -0.000001876 -0.000000434 6 6 -0.000003469 0.000001255 0.000001229 7 6 -0.000002846 0.000002597 -0.000000175 8 6 -0.000001244 0.000003116 -0.000001895 9 1 0.000000477 -0.000000696 0.000000015 10 1 -0.000001626 -0.000000767 0.000000082 11 1 0.000001660 -0.000001110 -0.000000822 12 1 -0.000000685 -0.000001075 0.000001441 13 1 0.000000897 -0.000002351 0.000002442 14 1 0.000000466 -0.000000349 -0.000000282 15 1 0.000000238 0.000000242 -0.000000401 16 1 -0.000000569 -0.000000186 -0.000000387 17 1 0.000000239 -0.000000052 0.000000553 18 1 0.000000032 0.000000173 0.000000387 19 1 -0.000000207 0.000000612 -0.000000658 20 1 -0.000000412 0.000000654 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969391 RMS 0.000414300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667472 RMS 0.000222258 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.16D-08 DEPred=-6.20D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 6.00D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00118 0.00214 0.00236 0.00256 0.00317 Eigenvalues --- 0.03552 0.03841 0.04013 0.04161 0.04622 Eigenvalues --- 0.05166 0.05419 0.05470 0.05786 0.06111 Eigenvalues --- 0.06524 0.07963 0.08274 0.10735 0.11166 Eigenvalues --- 0.12742 0.13843 0.14070 0.14170 0.14530 Eigenvalues --- 0.15026 0.15481 0.16043 0.16593 0.17750 Eigenvalues --- 0.20907 0.21657 0.23964 0.25695 0.29088 Eigenvalues --- 0.29580 0.31150 0.33054 0.33993 0.34047 Eigenvalues --- 0.34281 0.34434 0.34729 0.34794 0.34837 Eigenvalues --- 0.34882 0.34988 0.35051 0.35368 0.35566 Eigenvalues --- 0.36438 0.42219 0.898151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.32023016D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85710 0.14290 Iteration 1 RMS(Cart)= 0.00018901 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27458 -0.00000 -0.00000 0.00000 -0.00000 2.27458 R2 2.61023 0.00000 0.00002 -0.00002 -0.00000 2.61023 R3 2.85592 0.00000 -0.00000 0.00001 0.00001 2.85593 R4 2.71692 0.00000 -0.00001 0.00001 0.00000 2.71692 R5 2.87516 -0.00000 -0.00000 -0.00001 -0.00001 2.87515 R6 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R7 2.08111 -0.00000 0.00000 -0.00001 -0.00001 2.08109 R8 2.89534 0.00000 0.00000 0.00001 0.00001 2.89536 R9 2.07042 0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07223 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 R11 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07245 R12 2.89939 0.00000 -0.00000 0.00000 0.00000 2.89939 R13 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 R14 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 R15 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 R16 2.07372 -0.00000 0.00000 -0.00000 -0.00000 2.07372 R17 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R18 2.07074 -0.00000 0.00000 -0.00000 0.00000 2.07074 R19 2.07132 0.00000 -0.00000 0.00000 -0.00000 2.07132 A1 2.12315 -0.00004 -0.00000 -0.00000 -0.00000 2.12315 A2 2.18172 0.00007 0.00002 -0.00002 0.00001 2.18173 A3 1.97548 0.00001 -0.00002 0.00002 -0.00000 1.97547 A4 2.02975 0.00001 -0.00006 0.00013 0.00007 2.02982 A5 1.88838 0.00000 0.00000 0.00001 0.00001 1.88838 A6 1.90658 -0.00000 -0.00001 0.00000 -0.00001 1.90657 A7 1.91890 -0.00000 0.00001 -0.00001 0.00000 1.91890 A8 1.93527 -0.00000 0.00000 -0.00001 -0.00001 1.93526 A9 1.92982 -0.00000 -0.00000 -0.00000 -0.00000 1.92981 A10 1.88497 0.00000 -0.00000 0.00001 0.00001 1.88498 A11 1.94192 0.00000 0.00000 -0.00000 -0.00000 1.94192 A12 1.93976 -0.00000 -0.00000 -0.00000 -0.00000 1.93976 A13 1.94036 -0.00000 0.00000 -0.00001 -0.00000 1.94036 A14 1.88065 -0.00000 -0.00000 0.00000 0.00000 1.88065 A15 1.88061 0.00000 -0.00000 0.00000 0.00000 1.88061 A16 1.87769 0.00000 -0.00000 0.00000 0.00000 1.87769 A17 1.96749 0.00000 -0.00000 0.00000 0.00000 1.96749 A18 1.90947 0.00000 0.00000 0.00000 0.00000 1.90947 A19 1.90919 -0.00000 0.00000 -0.00001 -0.00001 1.90918 A20 1.90997 -0.00000 -0.00000 -0.00000 -0.00000 1.90997 A21 1.91137 0.00000 0.00000 0.00000 0.00000 1.91137 A22 1.85282 0.00000 -0.00000 0.00000 -0.00000 1.85282 A23 1.96493 -0.00000 0.00000 -0.00000 -0.00000 1.96493 A24 1.89688 0.00000 0.00001 0.00000 0.00001 1.89689 A25 1.89265 0.00000 -0.00000 0.00000 0.00000 1.89265 A26 1.92161 -0.00000 -0.00000 0.00000 0.00000 1.92161 A27 1.92239 -0.00000 -0.00000 -0.00000 -0.00001 1.92239 A28 1.86220 -0.00000 -0.00000 -0.00000 -0.00000 1.86220 A29 1.92723 -0.00000 0.00000 -0.00000 -0.00000 1.92723 A30 1.93305 0.00000 -0.00003 0.00001 -0.00002 1.93303 A31 1.90249 -0.00000 0.00002 -0.00000 0.00001 1.90251 A32 1.91915 -0.00000 -0.00000 -0.00002 -0.00002 1.91913 A33 1.91505 0.00000 0.00001 0.00002 0.00003 1.91508 A34 1.86579 -0.00000 -0.00000 -0.00000 -0.00001 1.86578 D1 -1.63363 0.00167 -0.00000 0.00000 0.00000 -1.63363 D2 1.58501 0.00103 -0.00004 0.00005 0.00000 1.58502 D3 0.12487 -0.00033 -0.00026 -0.00019 -0.00046 0.12441 D4 2.25501 -0.00033 -0.00028 -0.00021 -0.00050 2.25451 D5 -1.98011 -0.00033 -0.00029 -0.00022 -0.00051 -1.98061 D6 -3.09681 0.00033 -0.00022 -0.00024 -0.00046 -3.09727 D7 -0.96667 0.00033 -0.00024 -0.00026 -0.00050 -0.96717 D8 1.08141 0.00033 -0.00025 -0.00026 -0.00051 1.08089 D9 3.12522 0.00000 0.00032 -0.00035 -0.00003 3.12519 D10 1.01677 0.00000 0.00032 -0.00035 -0.00002 1.01674 D11 -1.04881 0.00000 0.00033 -0.00035 -0.00003 -1.04884 D12 -3.13617 0.00000 0.00004 -0.00002 0.00002 -3.13615 D13 1.01344 0.00000 0.00004 -0.00002 0.00001 1.01345 D14 -1.00456 0.00000 0.00004 -0.00003 0.00001 -1.00455 D15 -1.04564 -0.00000 0.00003 -0.00002 0.00001 -1.04564 D16 3.10397 -0.00000 0.00002 -0.00002 -0.00000 3.10396 D17 1.08596 -0.00000 0.00002 -0.00003 -0.00000 1.08596 D18 1.04466 -0.00000 0.00003 -0.00001 0.00001 1.04468 D19 -1.08891 -0.00000 0.00002 -0.00002 0.00001 -1.08891 D20 -3.10692 -0.00000 0.00002 -0.00002 0.00000 -3.10691 D21 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14112 D22 -1.01173 0.00000 0.00000 0.00001 0.00001 -1.01172 D23 1.01107 -0.00000 0.00000 0.00001 0.00001 1.01108 D24 -1.04526 0.00000 0.00000 0.00001 0.00001 -1.04525 D25 1.08414 0.00000 0.00000 0.00001 0.00001 1.08415 D26 3.10694 -0.00000 0.00000 0.00001 0.00001 3.10695 D27 1.04583 -0.00000 0.00000 0.00001 0.00001 1.04583 D28 -3.10796 -0.00000 0.00000 0.00001 0.00001 -3.10795 D29 -1.08516 -0.00000 0.00000 0.00001 0.00001 -1.08515 D30 3.13946 0.00000 -0.00000 0.00001 0.00000 3.13947 D31 -1.02416 0.00000 0.00000 0.00001 0.00001 -1.02415 D32 1.02475 0.00000 0.00000 0.00001 0.00001 1.02476 D33 1.01035 -0.00000 -0.00000 0.00000 -0.00000 1.01035 D34 3.12991 -0.00000 0.00000 0.00001 0.00001 3.12992 D35 -1.10436 -0.00000 0.00000 0.00000 0.00000 -1.10436 D36 -1.01396 -0.00000 -0.00000 0.00000 0.00000 -1.01396 D37 1.10560 0.00000 0.00000 0.00000 0.00001 1.10561 D38 -3.12868 -0.00000 0.00000 0.00000 0.00001 -3.12867 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.697211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2037 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4377 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5215 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0987 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1013 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.6477 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.0032 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 113.1865 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.2961 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.196 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2388 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.9446 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.8825 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5703 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0008 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2639 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.14 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1747 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7534 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7509 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5836 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7289 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4045 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3884 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4332 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5136 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.159 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5825 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6831 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4411 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1451 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6961 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4224 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.7555 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.0048 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.959 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.7242 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9018 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -93.6 -DE/DX = 0.0017 ! ! D2 D(8,2,3,4) 90.8146 -DE/DX = 0.001 ! ! D3 D(1,2,8,9) 7.1544 -DE/DX = -0.0003 ! ! D4 D(1,2,8,10) 129.2024 -DE/DX = -0.0003 ! ! D5 D(1,2,8,11) -113.4517 -DE/DX = -0.0003 ! ! D6 D(3,2,8,9) -177.4339 -DE/DX = 0.0003 ! ! D7 D(3,2,8,10) -55.386 -DE/DX = 0.0003 ! ! D8 D(3,2,8,11) 61.96 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) 179.062 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.2564 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -60.0923 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.6891 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.066 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.5571 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.911 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.8441 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.2209 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.8549 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.39 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0132 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9736 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9681 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9298 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8888 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1166 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0145 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9214 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0732 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1753 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8781 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6801 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.714 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8888 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3307 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2753 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0959 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.346 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.26 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01451417 RMS(Int)= 0.00407110 Iteration 2 RMS(Cart)= 0.00015412 RMS(Int)= 0.00406928 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00406928 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406928 Iteration 1 RMS(Cart)= 0.00554014 RMS(Int)= 0.00155431 Iteration 2 RMS(Cart)= 0.00211603 RMS(Int)= 0.00172812 Iteration 3 RMS(Cart)= 0.00080847 RMS(Int)= 0.00187229 Iteration 4 RMS(Cart)= 0.00030894 RMS(Int)= 0.00193593 Iteration 5 RMS(Cart)= 0.00011806 RMS(Int)= 0.00196133 Iteration 6 RMS(Cart)= 0.00004512 RMS(Int)= 0.00197120 Iteration 7 RMS(Cart)= 0.00001724 RMS(Int)= 0.00197499 Iteration 8 RMS(Cart)= 0.00000659 RMS(Int)= 0.00197644 Iteration 9 RMS(Cart)= 0.00000252 RMS(Int)= 0.00197699 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00197721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.629305 -0.362146 3.079012 2 6 0 -0.027089 -0.401843 2.037519 3 8 0 1.292664 -0.805372 1.979819 4 6 0 2.281689 0.227759 2.126678 5 6 0 6.181897 -0.047844 2.147503 6 6 0 4.794847 0.599722 2.212805 7 6 0 3.657442 -0.418378 2.058381 8 6 0 -0.618192 -0.102029 0.679293 9 1 0 -1.640011 0.266340 0.781733 10 1 0 -0.007379 0.633424 0.143714 11 1 0 -0.613829 -1.018433 0.077890 12 1 0 2.134769 0.735261 3.089968 13 1 0 2.165315 0.975662 1.326734 14 1 0 3.750960 -0.946130 1.100205 15 1 0 3.722641 -1.180165 2.845569 16 1 0 4.683931 1.129606 3.169214 17 1 0 4.711957 1.364788 1.427763 18 1 0 6.975036 0.699491 2.260692 19 1 0 6.308421 -0.792703 2.942280 20 1 0 6.336618 -0.557011 1.188560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203722 0.000000 3 O 2.258017 1.381273 0.000000 4 C 3.119104 2.394745 1.437740 0.000000 5 C 6.881785 6.220042 4.950411 3.909989 0.000000 6 C 5.576462 4.927974 3.780722 2.541995 1.532160 7 C 4.406932 3.684628 2.397522 1.521465 2.553059 8 C 2.413801 1.511314 2.416078 3.257759 6.956996 9 H 2.587278 2.150577 3.344333 4.146095 7.946464 10 H 3.161316 2.158393 2.670492 3.055576 6.541134 11 H 3.072082 2.136491 2.701379 3.759595 7.169884 12 H 2.973975 2.659753 2.077287 1.098668 4.228563 13 H 3.559509 2.685027 2.088090 1.101277 4.225418 14 H 4.841842 3.930453 2.614718 2.142526 2.795211 15 H 4.434308 3.913976 2.606680 2.139017 2.795959 16 H 5.519414 5.081316 4.081603 2.769652 2.161986 17 H 5.851325 5.094247 4.087288 2.772638 2.162008 18 H 7.721575 7.091721 5.884968 4.718898 1.095623 19 H 6.952418 6.411713 5.107280 4.233334 1.096583 20 H 7.220516 6.421960 5.111677 4.235372 1.096704 6 7 8 9 10 6 C 0.000000 7 C 1.534296 0.000000 8 C 5.669666 4.503667 0.000000 9 H 6.600494 5.491966 1.091011 0.000000 10 H 5.229116 4.266515 1.095823 1.790896 0.000000 11 H 6.035733 4.746175 1.096130 1.788599 1.760894 12 H 2.804247 2.171080 3.753825 4.449359 3.644115 13 H 2.800160 2.169124 3.054261 3.909050 2.497451 14 H 2.171921 1.097893 4.469806 5.534806 4.187479 15 H 2.172099 1.097376 4.969704 5.925355 4.949967 16 H 1.098998 2.164227 5.985744 6.814509 5.604304 17 H 1.099312 2.165494 5.578732 6.478537 4.945281 18 H 2.182995 3.506706 7.797459 8.751799 7.296580 19 H 2.182175 2.819412 7.319571 8.304644 7.053732 20 H 2.182697 2.820246 6.988257 8.029323 6.538741 11 12 13 14 15 11 H 0.000000 12 H 4.438789 0.000000 13 H 3.641383 1.779808 0.000000 14 H 4.483497 3.065665 2.501773 0.000000 15 H 5.146958 2.499986 3.062632 1.761212 0.000000 16 H 6.498970 2.580700 3.124397 3.075697 2.522670 17 H 5.988815 3.130675 2.578180 2.524114 3.076639 18 H 8.081260 4.910923 4.907338 3.801245 3.801744 19 H 7.494881 4.447006 4.785649 3.155533 2.616436 20 H 7.053737 4.789661 4.446116 2.616266 3.157035 16 17 18 19 20 16 H 0.000000 17 H 1.757483 0.000000 18 H 2.501914 2.501583 0.000000 19 H 2.527002 3.081757 1.770757 0.000000 20 H 3.082051 2.527855 1.770831 1.769711 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3959574 0.6988250 0.6702967 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3177103413 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008166 -0.008819 -0.007569 Rot= 0.999989 0.004486 0.000325 0.001430 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314280978 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000355947 0.000836714 0.000015812 2 6 0.000800202 0.000840291 0.001341422 3 8 -0.000035302 -0.000003547 -0.003287202 4 6 -0.000072679 -0.000137523 0.001950040 5 6 0.000000238 -0.000000393 -0.000005827 6 6 -0.000010160 0.000009045 0.000009479 7 6 -0.000042634 -0.000033275 -0.000050284 8 6 -0.000211915 -0.001309130 0.000076879 9 1 -0.000052795 -0.000140531 0.000043997 10 1 0.000212424 -0.000062035 0.000291903 11 1 -0.000060557 0.000086715 -0.000244821 12 1 -0.000055229 0.000020564 -0.000064372 13 1 -0.000143473 -0.000094080 -0.000086168 14 1 0.000025027 -0.000007128 0.000008880 15 1 0.000006010 0.000001745 0.000006830 16 1 -0.000004011 -0.000005557 -0.000012299 17 1 -0.000000597 -0.000004529 0.000005234 18 1 0.000000406 -0.000001951 0.000000278 19 1 -0.000000287 0.000003329 -0.000002928 20 1 0.000001277 0.000001274 0.000003145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287202 RMS 0.000586692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168145 RMS 0.000355511 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00118 0.00214 0.00236 0.00256 0.00317 Eigenvalues --- 0.03552 0.03843 0.04013 0.04161 0.04622 Eigenvalues --- 0.05166 0.05419 0.05470 0.05786 0.06110 Eigenvalues --- 0.06523 0.07963 0.08274 0.10735 0.11165 Eigenvalues --- 0.12742 0.13840 0.14070 0.14167 0.14529 Eigenvalues --- 0.15026 0.15483 0.16042 0.16593 0.17750 Eigenvalues --- 0.20906 0.21667 0.23964 0.25705 0.29089 Eigenvalues --- 0.29580 0.31149 0.33055 0.33998 0.34059 Eigenvalues --- 0.34281 0.34434 0.34729 0.34794 0.34837 Eigenvalues --- 0.34882 0.34988 0.35051 0.35381 0.35566 Eigenvalues --- 0.36440 0.42222 0.898151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.13334527D-05 EMin= 1.17538013D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01075900 RMS(Int)= 0.00011178 Iteration 2 RMS(Cart)= 0.00014993 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001872 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27471 0.00022 0.00000 0.00009 0.00009 2.27480 R2 2.61023 -0.00018 0.00000 0.00029 0.00029 2.61051 R3 2.85597 -0.00039 0.00000 -0.00101 -0.00101 2.85496 R4 2.71694 -0.00020 0.00000 0.00059 0.00059 2.71752 R5 2.87515 -0.00000 0.00000 -0.00014 -0.00014 2.87501 R6 2.07618 -0.00004 0.00000 -0.00022 -0.00022 2.07596 R7 2.08111 0.00001 0.00000 0.00010 0.00010 2.08121 R8 2.89536 0.00000 0.00000 -0.00002 -0.00002 2.89534 R9 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07224 -0.00000 0.00000 -0.00001 -0.00001 2.07224 R11 2.07247 -0.00000 0.00000 -0.00001 -0.00001 2.07246 R12 2.89940 -0.00001 0.00000 0.00002 0.00002 2.89942 R13 2.07680 -0.00001 0.00000 -0.00003 -0.00003 2.07677 R14 2.07740 -0.00001 0.00000 -0.00003 -0.00003 2.07737 R15 2.07472 -0.00000 0.00000 -0.00002 -0.00002 2.07470 R16 2.07374 0.00000 0.00000 0.00003 0.00003 2.07377 R17 2.06171 0.00001 0.00000 0.00002 0.00002 2.06173 R18 2.07081 -0.00007 0.00000 0.00032 0.00032 2.07113 R19 2.07139 0.00006 0.00000 -0.00025 -0.00025 2.07114 A1 2.12209 0.00104 0.00000 0.00372 0.00362 2.12571 A2 2.18385 -0.00024 0.00000 -0.00027 -0.00037 2.18348 A3 1.97590 -0.00082 0.00000 -0.00471 -0.00481 1.97108 A4 2.02982 -0.00077 0.00000 -0.00384 -0.00384 2.02598 A5 1.88838 0.00006 0.00000 0.00034 0.00034 1.88872 A6 1.90657 -0.00000 0.00000 0.00080 0.00080 1.90737 A7 1.91890 -0.00018 0.00000 -0.00250 -0.00250 1.91639 A8 1.93526 0.00005 0.00000 0.00053 0.00053 1.93579 A9 1.92982 0.00008 0.00000 0.00039 0.00039 1.93021 A10 1.88498 -0.00001 0.00000 0.00040 0.00040 1.88538 A11 1.94191 0.00000 0.00000 0.00002 0.00002 1.94193 A12 1.93976 -0.00000 0.00000 0.00002 0.00002 1.93978 A13 1.94036 0.00000 0.00000 0.00001 0.00001 1.94037 A14 1.88065 -0.00000 0.00000 -0.00002 -0.00002 1.88063 A15 1.88062 -0.00000 0.00000 -0.00001 -0.00001 1.88060 A16 1.87769 -0.00000 0.00000 -0.00001 -0.00001 1.87768 A17 1.96749 0.00000 0.00000 0.00006 0.00006 1.96754 A18 1.90947 0.00000 0.00000 0.00003 0.00003 1.90951 A19 1.90918 -0.00000 0.00000 0.00002 0.00002 1.90920 A20 1.90997 -0.00000 0.00000 -0.00002 -0.00002 1.90995 A21 1.91138 -0.00000 0.00000 -0.00010 -0.00010 1.91128 A22 1.85282 0.00000 0.00000 0.00001 0.00001 1.85283 A23 1.96492 -0.00004 0.00000 -0.00011 -0.00011 1.96482 A24 1.89688 0.00003 0.00000 0.00014 0.00014 1.89703 A25 1.89266 0.00001 0.00000 0.00010 0.00010 1.89276 A26 1.92161 -0.00000 0.00000 -0.00013 -0.00013 1.92149 A27 1.92239 0.00001 0.00000 -0.00002 -0.00002 1.92237 A28 1.86220 -0.00001 0.00000 0.00002 0.00002 1.86222 A29 1.92721 -0.00003 0.00000 0.00109 0.00109 1.92829 A30 1.93304 -0.00059 0.00000 -0.00370 -0.00370 1.92933 A31 1.90252 0.00047 0.00000 0.00132 0.00131 1.90384 A32 1.91914 0.00027 0.00000 0.00031 0.00031 1.91945 A33 1.91508 -0.00013 0.00000 0.00136 0.00136 1.91644 A34 1.86578 0.00001 0.00000 -0.00038 -0.00038 1.86540 D1 -1.57080 0.00177 0.00000 0.00000 0.00000 -1.57080 D2 1.62384 0.00217 0.00000 0.02498 0.02502 1.64885 D3 0.11199 0.00020 0.00000 -0.00581 -0.00582 0.10617 D4 2.24209 0.00013 0.00000 -0.00718 -0.00719 2.23490 D5 -1.99302 0.00008 0.00000 -0.00900 -0.00902 -2.00204 D6 -3.08485 -0.00017 0.00000 -0.03169 -0.03168 -3.11653 D7 -0.95475 -0.00024 0.00000 -0.03306 -0.03305 -0.98780 D8 1.09332 -0.00029 0.00000 -0.03489 -0.03487 1.05845 D9 3.12519 -0.00002 0.00000 -0.01292 -0.01292 3.11227 D10 1.01674 -0.00011 0.00000 -0.01424 -0.01425 1.00250 D11 -1.04884 0.00001 0.00000 -0.01373 -0.01373 -1.06257 D12 -3.13615 -0.00007 0.00000 -0.00381 -0.00381 -3.13996 D13 1.01345 -0.00006 0.00000 -0.00368 -0.00368 1.00978 D14 -1.00455 -0.00007 0.00000 -0.00383 -0.00383 -1.00839 D15 -1.04564 -0.00001 0.00000 -0.00230 -0.00230 -1.04794 D16 3.10396 0.00000 0.00000 -0.00217 -0.00217 3.10180 D17 1.08596 -0.00001 0.00000 -0.00232 -0.00232 1.08363 D18 1.04468 0.00007 0.00000 -0.00119 -0.00119 1.04349 D19 -1.08891 0.00007 0.00000 -0.00106 -0.00106 -1.08996 D20 -3.10691 0.00006 0.00000 -0.00122 -0.00121 -3.10813 D21 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D22 -1.01172 -0.00000 0.00000 0.00000 0.00000 -1.01172 D23 1.01108 0.00000 0.00000 0.00004 0.00004 1.01112 D24 -1.04525 -0.00000 0.00000 -0.00004 -0.00004 -1.04529 D25 1.08415 -0.00000 0.00000 -0.00000 -0.00000 1.08415 D26 3.10695 0.00000 0.00000 0.00003 0.00003 3.10698 D27 1.04583 -0.00000 0.00000 -0.00004 -0.00004 1.04580 D28 -3.10795 -0.00000 0.00000 0.00000 0.00000 -3.10795 D29 -1.08515 0.00000 0.00000 0.00004 0.00004 -1.08511 D30 3.13947 -0.00000 0.00000 0.00015 0.00015 3.13962 D31 -1.02415 0.00001 0.00000 0.00017 0.00017 -1.02398 D32 1.02476 0.00000 0.00000 0.00011 0.00011 1.02487 D33 1.01035 -0.00001 0.00000 0.00008 0.00008 1.01044 D34 3.12992 0.00000 0.00000 0.00010 0.00010 3.13002 D35 -1.10435 -0.00000 0.00000 0.00004 0.00004 -1.10431 D36 -1.01396 -0.00001 0.00000 0.00014 0.00014 -1.01382 D37 1.10560 0.00001 0.00000 0.00016 0.00016 1.10576 D38 -3.12867 0.00000 0.00000 0.00010 0.00010 -3.12857 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.052258 0.001800 NO RMS Displacement 0.010823 0.001200 NO Predicted change in Energy=-4.598622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.623931 -0.359026 3.081282 2 6 0 -0.024551 -0.389793 2.037795 3 8 0 1.292994 -0.798941 1.967030 4 6 0 2.284132 0.231452 2.121708 5 6 0 6.183680 -0.051136 2.151159 6 6 0 4.797615 0.598773 2.213734 7 6 0 3.658740 -0.417237 2.056296 8 6 0 -0.626144 -0.104748 0.681588 9 1 0 -1.656475 0.238687 0.785514 10 1 0 -0.033010 0.646702 0.148000 11 1 0 -0.598625 -1.019183 0.078048 12 1 0 2.134565 0.736978 3.085496 13 1 0 2.171042 0.980877 1.322644 14 1 0 3.753636 -0.944716 1.098116 15 1 0 3.720809 -1.179473 2.843323 16 1 0 4.685482 1.128400 3.170122 17 1 0 4.717724 1.364312 1.428867 18 1 0 6.977860 0.694770 2.266434 19 1 0 6.307206 -0.796581 2.945854 20 1 0 6.339635 -0.560118 1.192323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203772 0.000000 3 O 2.260460 1.381424 0.000000 4 C 3.118698 2.392280 1.438051 0.000000 5 C 6.877754 6.218495 4.950953 3.909885 0.000000 6 C 5.573436 4.925597 3.781116 2.541849 1.532147 7 C 4.404004 3.683440 2.398004 1.521389 2.553106 8 C 2.413129 1.510782 2.411920 3.264457 6.966794 9 H 2.587268 2.150899 3.342456 4.160991 7.963480 10 H 3.156710 2.155393 2.675265 3.071986 6.568627 11 H 3.075038 2.136890 2.682346 3.748456 7.157833 12 H 2.968256 2.651240 2.078042 1.098551 4.229591 13 H 3.563709 2.685294 2.086613 1.101331 4.225252 14 H 4.841392 3.932637 2.613623 2.142558 2.795085 15 H 4.427925 3.911546 2.609019 2.139037 2.796063 16 H 5.514545 5.076563 4.083020 2.769508 2.161987 17 H 5.850953 5.092823 4.086326 2.772323 2.161996 18 H 7.717622 7.089592 5.885450 4.718760 1.095622 19 H 6.946255 6.409462 5.108858 4.233344 1.096580 20 H 7.218023 6.422359 5.111340 4.235263 1.096700 6 7 8 9 10 6 C 0.000000 7 C 1.534308 0.000000 8 C 5.679752 4.510843 0.000000 9 H 6.620027 5.504237 1.091022 0.000000 10 H 5.253998 4.289823 1.095994 1.791240 0.000000 11 H 6.024811 4.732966 1.095998 1.789355 1.760679 12 H 2.805514 2.171307 3.756167 4.462084 3.651769 13 H 2.799810 2.169381 3.068189 3.935637 2.519783 14 H 2.171831 1.097883 4.479009 5.546842 4.215925 15 H 2.172108 1.097391 4.972337 5.929666 4.968988 16 H 1.098980 2.164209 5.993899 6.833620 5.624004 17 H 1.099295 2.165417 5.592270 6.504717 4.972429 18 H 2.182993 3.506747 7.808447 8.772279 7.324095 19 H 2.182173 2.819501 7.326451 8.316193 7.078799 20 H 2.182690 2.820295 6.999307 8.046201 6.569447 11 12 13 14 15 11 H 0.000000 12 H 4.427096 0.000000 13 H 3.635975 1.780018 0.000000 14 H 4.470824 3.065806 2.502584 0.000000 15 H 5.131272 2.499520 3.062900 1.761232 0.000000 16 H 6.488052 2.582160 3.123675 3.075606 2.522631 17 H 5.980746 3.132200 2.577576 2.523979 3.076584 18 H 8.070304 4.912245 4.906944 3.801119 3.801838 19 H 7.480934 4.447723 4.785606 3.155440 2.616595 20 H 7.042145 4.790530 4.446214 2.616139 3.157159 16 17 18 19 20 16 H 0.000000 17 H 1.757459 0.000000 18 H 2.501935 2.501604 0.000000 19 H 2.527022 3.081747 1.770739 0.000000 20 H 3.082046 2.527841 1.770817 1.769700 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4086123 0.6984083 0.6699225 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2991843765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001499 0.006198 -0.001852 Rot= 1.000000 -0.000013 -0.000036 0.000319 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314327014 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000649402 0.002104902 0.000316706 2 6 -0.000944917 -0.003209334 0.000337998 3 8 0.000277828 0.001390157 -0.002392758 4 6 0.000034695 -0.000272526 0.001731584 5 6 0.000005498 -0.000001250 -0.000000463 6 6 -0.000004362 -0.000003356 0.000000279 7 6 0.000001124 0.000009757 0.000000764 8 6 -0.000013930 0.000000523 -0.000003252 9 1 0.000001672 0.000000100 0.000002284 10 1 -0.000011168 -0.000004227 -0.000006093 11 1 -0.000000494 0.000001089 0.000000402 12 1 -0.000008176 -0.000010516 0.000002296 13 1 0.000012160 -0.000007987 0.000011915 14 1 0.000002111 -0.000001827 -0.000001403 15 1 -0.000000351 0.000000680 0.000000178 16 1 -0.000000939 0.000001085 -0.000000108 17 1 0.000000468 0.000001051 0.000000005 18 1 0.000000483 -0.000000057 0.000000356 19 1 -0.000000470 0.000001184 -0.000000685 20 1 -0.000000634 0.000000553 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209334 RMS 0.000671684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678309 RMS 0.000357120 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.60D-05 DEPred=-4.60D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 1.1852D+00 2.0795D-01 Trust test= 1.00D+00 RLast= 6.93D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00214 0.00236 0.00256 0.00317 Eigenvalues --- 0.03552 0.03778 0.04013 0.04161 0.04622 Eigenvalues --- 0.05163 0.05419 0.05470 0.05792 0.06109 Eigenvalues --- 0.06523 0.07963 0.08274 0.10736 0.11171 Eigenvalues --- 0.12744 0.13851 0.14117 0.14170 0.14536 Eigenvalues --- 0.15025 0.15523 0.16068 0.16593 0.17750 Eigenvalues --- 0.20907 0.21659 0.23964 0.25718 0.29089 Eigenvalues --- 0.29580 0.31151 0.33073 0.33997 0.34067 Eigenvalues --- 0.34278 0.34435 0.34729 0.34794 0.34837 Eigenvalues --- 0.34882 0.34989 0.35051 0.35389 0.35566 Eigenvalues --- 0.36438 0.42275 0.898121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.62539099D-08 EMin= 1.18269103D-03 Quartic linear search produced a step of 0.00435. Iteration 1 RMS(Cart)= 0.00049148 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27480 0.00001 0.00000 0.00002 0.00002 2.27482 R2 2.61051 0.00001 0.00000 -0.00009 -0.00009 2.61042 R3 2.85496 0.00002 -0.00000 0.00006 0.00006 2.85502 R4 2.71752 0.00001 0.00000 -0.00000 0.00000 2.71752 R5 2.87501 -0.00000 -0.00000 -0.00001 -0.00001 2.87500 R6 2.07596 -0.00000 -0.00000 -0.00001 -0.00001 2.07595 R7 2.08121 -0.00002 0.00000 -0.00005 -0.00005 2.08117 R8 2.89534 0.00000 -0.00000 0.00002 0.00002 2.89535 R9 2.07042 0.00000 -0.00000 0.00000 0.00000 2.07042 R10 2.07224 -0.00000 -0.00000 -0.00000 -0.00000 2.07223 R11 2.07246 -0.00000 -0.00000 -0.00000 -0.00000 2.07246 R12 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 R13 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 R14 2.07737 0.00000 -0.00000 0.00000 0.00000 2.07737 R15 2.07470 0.00000 -0.00000 0.00001 0.00001 2.07471 R16 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 R17 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R18 2.07113 -0.00001 0.00000 -0.00002 -0.00002 2.07111 R19 2.07114 -0.00000 -0.00000 0.00001 0.00001 2.07114 A1 2.12571 -0.00005 0.00002 0.00005 0.00006 2.12577 A2 2.18348 0.00007 -0.00000 -0.00022 -0.00022 2.18326 A3 1.97108 0.00005 -0.00002 0.00015 0.00013 1.97121 A4 2.02598 0.00007 -0.00002 0.00046 0.00044 2.02642 A5 1.88872 0.00001 0.00000 0.00004 0.00004 1.88876 A6 1.90737 -0.00001 0.00000 -0.00013 -0.00013 1.90724 A7 1.91639 0.00001 -0.00001 0.00007 0.00006 1.91646 A8 1.93579 0.00000 0.00000 -0.00001 -0.00000 1.93579 A9 1.93021 -0.00001 0.00000 -0.00003 -0.00002 1.93018 A10 1.88538 0.00000 0.00000 0.00005 0.00005 1.88543 A11 1.94193 0.00000 0.00000 0.00000 0.00000 1.94193 A12 1.93978 -0.00000 0.00000 -0.00000 -0.00000 1.93977 A13 1.94037 -0.00000 0.00000 -0.00001 -0.00001 1.94036 A14 1.88063 -0.00000 -0.00000 -0.00000 -0.00000 1.88063 A15 1.88060 0.00000 -0.00000 0.00000 0.00000 1.88061 A16 1.87768 0.00000 -0.00000 0.00000 0.00000 1.87768 A17 1.96754 0.00000 0.00000 0.00000 0.00000 1.96755 A18 1.90951 0.00000 0.00000 0.00001 0.00001 1.90952 A19 1.90920 -0.00000 0.00000 -0.00001 -0.00001 1.90919 A20 1.90995 -0.00000 -0.00000 -0.00000 -0.00000 1.90995 A21 1.91128 0.00000 -0.00000 0.00000 0.00000 1.91128 A22 1.85283 -0.00000 0.00000 -0.00001 -0.00001 1.85283 A23 1.96482 0.00000 -0.00000 -0.00001 -0.00001 1.96481 A24 1.89703 0.00000 0.00000 0.00002 0.00002 1.89705 A25 1.89276 -0.00000 0.00000 -0.00000 -0.00000 1.89276 A26 1.92149 -0.00000 -0.00000 -0.00001 -0.00001 1.92148 A27 1.92237 -0.00000 -0.00000 -0.00000 -0.00000 1.92237 A28 1.86222 0.00000 0.00000 0.00000 0.00000 1.86222 A29 1.92829 -0.00001 0.00000 -0.00010 -0.00010 1.92820 A30 1.92933 0.00002 -0.00002 0.00024 0.00022 1.92955 A31 1.90384 -0.00000 0.00001 -0.00008 -0.00007 1.90377 A32 1.91945 -0.00001 0.00000 0.00002 0.00002 1.91947 A33 1.91644 0.00000 0.00001 -0.00007 -0.00007 1.91637 A34 1.86540 -0.00001 -0.00000 -0.00001 -0.00001 1.86539 D1 -1.57080 0.00268 0.00000 0.00000 0.00000 -1.57080 D2 1.64885 0.00167 0.00011 0.00032 0.00043 1.64929 D3 0.10617 -0.00052 -0.00003 0.00094 0.00092 0.10709 D4 2.23490 -0.00052 -0.00003 0.00106 0.00103 2.23593 D5 -2.00204 -0.00052 -0.00004 0.00114 0.00110 -2.00094 D6 -3.11653 0.00052 -0.00014 0.00062 0.00048 -3.11604 D7 -0.98780 0.00052 -0.00014 0.00074 0.00060 -0.98720 D8 1.05845 0.00052 -0.00015 0.00082 0.00067 1.05912 D9 3.11227 -0.00000 -0.00006 -0.00037 -0.00043 3.11184 D10 1.00250 -0.00000 -0.00006 -0.00031 -0.00037 1.00213 D11 -1.06257 -0.00000 -0.00006 -0.00034 -0.00040 -1.06297 D12 -3.13996 0.00001 -0.00002 -0.00005 -0.00006 -3.14002 D13 1.00978 0.00001 -0.00002 -0.00005 -0.00006 1.00971 D14 -1.00839 0.00001 -0.00002 -0.00006 -0.00007 -1.00846 D15 -1.04794 -0.00000 -0.00001 -0.00019 -0.00020 -1.04813 D16 3.10180 -0.00000 -0.00001 -0.00019 -0.00020 3.10160 D17 1.08363 -0.00000 -0.00001 -0.00020 -0.00021 1.08343 D18 1.04349 -0.00000 -0.00001 -0.00014 -0.00015 1.04334 D19 -1.08996 -0.00000 -0.00000 -0.00014 -0.00015 -1.09011 D20 -3.10813 -0.00000 -0.00001 -0.00015 -0.00016 -3.10829 D21 -3.14116 0.00000 -0.00000 0.00001 0.00001 -3.14115 D22 -1.01172 0.00000 0.00000 0.00002 0.00002 -1.01171 D23 1.01112 -0.00000 0.00000 0.00001 0.00001 1.01113 D24 -1.04529 0.00000 -0.00000 0.00001 0.00001 -1.04528 D25 1.08415 0.00000 -0.00000 0.00001 0.00001 1.08416 D26 3.10698 -0.00000 0.00000 0.00001 0.00001 3.10699 D27 1.04580 -0.00000 -0.00000 0.00001 0.00001 1.04581 D28 -3.10795 0.00000 0.00000 0.00001 0.00001 -3.10794 D29 -1.08511 -0.00000 0.00000 0.00000 0.00000 -1.08511 D30 3.13962 -0.00000 0.00000 -0.00004 -0.00004 3.13959 D31 -1.02398 0.00000 0.00000 -0.00002 -0.00002 -1.02400 D32 1.02487 0.00000 0.00000 -0.00003 -0.00002 1.02485 D33 1.01044 -0.00000 0.00000 -0.00005 -0.00005 1.01039 D34 3.13002 0.00000 0.00000 -0.00003 -0.00003 3.12999 D35 -1.10431 -0.00000 0.00000 -0.00004 -0.00004 -1.10435 D36 -1.01382 -0.00000 0.00000 -0.00004 -0.00004 -1.01386 D37 1.10576 0.00000 0.00000 -0.00003 -0.00002 1.10574 D38 -3.12857 0.00000 0.00000 -0.00003 -0.00003 -3.12860 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-4.129337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.623884 -0.359615 3.081153 2 6 0 -0.024537 -0.389771 2.037616 3 8 0 1.293087 -0.798445 1.966544 4 6 0 2.284367 0.231773 2.121484 5 6 0 6.183880 -0.051258 2.151406 6 6 0 4.797869 0.598802 2.213818 7 6 0 3.658903 -0.417072 2.056182 8 6 0 -0.626726 -0.104871 0.681610 9 1 0 -1.656975 0.238647 0.786050 10 1 0 -0.033866 0.646350 0.147419 11 1 0 -0.599687 -1.019487 0.078314 12 1 0 2.134679 0.737079 3.085365 13 1 0 2.171538 0.981352 1.322562 14 1 0 3.753866 -0.944505 1.097980 15 1 0 3.720796 -1.179360 2.843171 16 1 0 4.685655 1.128408 3.170208 17 1 0 4.718176 1.364382 1.428970 18 1 0 6.978127 0.694554 2.266832 19 1 0 6.307208 -0.796754 2.946081 20 1 0 6.339908 -0.560209 1.192566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203784 0.000000 3 O 2.260465 1.381376 0.000000 4 C 3.119075 2.392570 1.438052 0.000000 5 C 6.877875 6.218680 4.950991 3.909885 0.000000 6 C 5.573710 4.925843 3.781130 2.541836 1.532155 7 C 4.404104 3.683588 2.398034 1.521386 2.553115 8 C 2.413029 1.510812 2.412008 3.265123 6.967605 9 H 2.587024 2.150856 3.342453 4.161443 7.964122 10 H 3.157037 2.155570 2.675342 3.072948 6.569854 11 H 3.074583 2.136869 2.682698 3.749395 7.159047 12 H 2.968574 2.651374 2.077949 1.098548 4.229631 13 H 3.564438 2.685894 2.086640 1.101306 4.225181 14 H 4.841464 3.932808 2.613651 2.142573 2.795097 15 H 4.427738 3.911508 2.609088 2.139032 2.796057 16 H 5.514830 5.076765 4.083024 2.769469 2.162000 17 H 5.851451 5.093214 4.086324 2.772328 2.161998 18 H 7.717834 7.089824 5.885482 4.718758 1.095622 19 H 6.946177 6.409520 5.108904 4.233329 1.096578 20 H 7.218130 6.422563 5.111379 4.235273 1.096700 6 7 8 9 10 6 C 0.000000 7 C 1.534305 0.000000 8 C 5.680585 4.511489 0.000000 9 H 6.620668 5.504704 1.091020 0.000000 10 H 5.255276 4.290779 1.095983 1.791244 0.000000 11 H 6.026014 4.733968 1.096002 1.789315 1.760666 12 H 2.805583 2.171299 3.756631 4.462278 3.652718 13 H 2.799696 2.169342 3.069362 3.936618 2.521307 14 H 2.171827 1.097887 4.479725 5.547463 4.216788 15 H 2.172103 1.097390 4.972708 5.929832 4.969687 16 H 1.098980 2.164204 5.994622 6.834094 5.625256 17 H 1.099295 2.165417 5.593320 6.505626 4.973916 18 H 2.183003 3.506755 7.809341 8.773001 7.325454 19 H 2.182175 2.819503 7.327071 8.316610 7.079850 20 H 2.182692 2.820302 7.000171 8.046959 6.570624 11 12 13 14 15 11 H 0.000000 12 H 4.427713 0.000000 13 H 3.637471 1.780028 0.000000 14 H 4.471998 3.065810 2.502624 0.000000 15 H 5.131917 2.499432 3.062863 1.761234 0.000000 16 H 6.489076 2.582211 3.123493 3.075602 2.522637 17 H 5.982204 3.132349 2.577480 2.523966 3.076582 18 H 8.071605 4.912310 4.906852 3.801130 3.801832 19 H 7.481905 4.447700 4.785525 3.155450 2.616582 20 H 7.043470 4.790573 4.446191 2.616150 3.157149 16 17 18 19 20 16 H 0.000000 17 H 1.757456 0.000000 18 H 2.501948 2.501612 0.000000 19 H 2.527037 3.081746 1.770737 0.000000 20 H 3.082053 2.527835 1.770820 1.769700 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4097522 0.6983165 0.6698363 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2897876144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000102 0.000378 -0.000161 Rot= 1.000000 -0.000062 0.000005 -0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314327057 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000673891 0.002114712 0.000326633 2 6 -0.000978845 -0.003210593 0.000328224 3 8 0.000296160 0.001367698 -0.002411388 4 6 0.000009567 -0.000272229 0.001755888 5 6 0.000000886 0.000000094 0.000000108 6 6 -0.000001205 -0.000000904 -0.000000142 7 6 -0.000000557 0.000000931 0.000000798 8 6 -0.000001215 0.000000833 -0.000000783 9 1 0.000000112 -0.000000537 0.000000429 10 1 -0.000001773 -0.000000583 -0.000000335 11 1 0.000001015 -0.000000006 -0.000000421 12 1 0.000000529 0.000000127 0.000000179 13 1 0.000001009 -0.000000899 0.000001009 14 1 0.000000289 -0.000000297 -0.000000120 15 1 0.000000443 -0.000000615 -0.000000167 16 1 0.000000293 0.000000606 0.000000155 17 1 0.000000042 0.000000720 0.000000070 18 1 -0.000000238 0.000000186 -0.000000022 19 1 -0.000000132 0.000000267 -0.000000007 20 1 -0.000000271 0.000000488 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210593 RMS 0.000674995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002684159 RMS 0.000357729 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.26D-08 DEPred=-4.13D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.33D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00121 0.00212 0.00236 0.00255 0.00315 Eigenvalues --- 0.03552 0.03748 0.04013 0.04163 0.04622 Eigenvalues --- 0.05166 0.05419 0.05470 0.05791 0.06100 Eigenvalues --- 0.06518 0.07963 0.08269 0.10730 0.11181 Eigenvalues --- 0.12728 0.13672 0.14118 0.14260 0.14500 Eigenvalues --- 0.15025 0.15505 0.16000 0.16594 0.17755 Eigenvalues --- 0.20907 0.21633 0.24016 0.25705 0.29089 Eigenvalues --- 0.29574 0.31140 0.33051 0.34005 0.34096 Eigenvalues --- 0.34257 0.34435 0.34729 0.34795 0.34837 Eigenvalues --- 0.34882 0.34988 0.35049 0.35407 0.35566 Eigenvalues --- 0.36447 0.41926 0.898011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.19553607D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70770 0.29230 Iteration 1 RMS(Cart)= 0.00030156 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27482 0.00000 -0.00001 0.00001 0.00000 2.27482 R2 2.61042 0.00000 0.00003 -0.00003 0.00000 2.61042 R3 2.85502 0.00000 -0.00002 0.00002 0.00000 2.85502 R4 2.71752 0.00000 -0.00000 0.00001 0.00000 2.71753 R5 2.87500 -0.00000 0.00000 -0.00000 -0.00000 2.87500 R6 2.07595 0.00000 0.00000 -0.00000 0.00000 2.07595 R7 2.08117 -0.00000 0.00001 -0.00002 -0.00001 2.08116 R8 2.89535 0.00000 -0.00000 0.00001 0.00000 2.89535 R9 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 R10 2.07223 -0.00000 0.00000 -0.00000 -0.00000 2.07223 R11 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R12 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89941 R13 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 R14 2.07737 0.00000 -0.00000 0.00000 0.00000 2.07737 R15 2.07471 0.00000 -0.00000 0.00000 0.00000 2.07471 R16 2.07377 0.00000 0.00000 -0.00000 0.00000 2.07377 R17 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06173 R18 2.07111 -0.00000 0.00001 -0.00000 0.00000 2.07111 R19 2.07114 0.00000 -0.00000 -0.00000 -0.00000 2.07114 A1 2.12577 -0.00006 -0.00002 0.00001 -0.00001 2.12576 A2 2.18326 0.00011 0.00006 -0.00007 -0.00001 2.18325 A3 1.97121 0.00003 -0.00004 0.00006 0.00002 1.97123 A4 2.02642 0.00000 -0.00013 0.00015 0.00003 2.02644 A5 1.88876 -0.00000 -0.00001 0.00001 -0.00001 1.88875 A6 1.90724 0.00000 0.00004 -0.00003 0.00001 1.90725 A7 1.91646 0.00000 -0.00002 0.00002 0.00000 1.91646 A8 1.93579 -0.00000 0.00000 -0.00001 -0.00001 1.93578 A9 1.93018 -0.00000 0.00001 -0.00001 -0.00000 1.93018 A10 1.88543 0.00000 -0.00002 0.00002 0.00001 1.88544 A11 1.94193 0.00000 -0.00000 0.00000 0.00000 1.94193 A12 1.93977 -0.00000 0.00000 -0.00000 -0.00000 1.93977 A13 1.94036 -0.00000 0.00000 -0.00001 -0.00000 1.94036 A14 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 A15 1.88061 0.00000 -0.00000 0.00000 0.00000 1.88061 A16 1.87768 0.00000 -0.00000 0.00000 0.00000 1.87769 A17 1.96755 -0.00000 -0.00000 0.00000 -0.00000 1.96755 A18 1.90952 -0.00000 -0.00000 0.00000 -0.00000 1.90951 A19 1.90919 0.00000 0.00000 -0.00000 -0.00000 1.90919 A20 1.90995 0.00000 0.00000 0.00000 0.00001 1.90995 A21 1.91128 0.00000 -0.00000 0.00000 0.00000 1.91128 A22 1.85283 -0.00000 0.00000 -0.00000 -0.00000 1.85282 A23 1.96481 -0.00000 0.00000 -0.00000 -0.00000 1.96481 A24 1.89705 0.00000 -0.00001 0.00001 -0.00000 1.89705 A25 1.89276 0.00000 0.00000 0.00000 0.00000 1.89276 A26 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92148 A27 1.92237 0.00000 0.00000 0.00000 0.00000 1.92237 A28 1.86222 -0.00000 -0.00000 -0.00000 -0.00000 1.86222 A29 1.92820 -0.00000 0.00003 -0.00004 -0.00001 1.92818 A30 1.92955 0.00000 -0.00006 0.00006 -0.00001 1.92954 A31 1.90377 -0.00000 0.00002 0.00000 0.00002 1.90379 A32 1.91947 -0.00000 -0.00001 -0.00002 -0.00002 1.91945 A33 1.91637 0.00000 0.00002 0.00001 0.00003 1.91640 A34 1.86539 -0.00000 0.00000 -0.00001 -0.00000 1.86539 D1 -1.57080 0.00268 -0.00000 0.00000 0.00000 -1.57080 D2 1.64929 0.00166 -0.00013 0.00013 0.00000 1.64929 D3 0.10709 -0.00053 -0.00027 -0.00014 -0.00041 0.10668 D4 2.23593 -0.00053 -0.00030 -0.00015 -0.00045 2.23547 D5 -2.00094 -0.00053 -0.00032 -0.00013 -0.00045 -2.00139 D6 -3.11604 0.00053 -0.00014 -0.00027 -0.00041 -3.11645 D7 -0.98720 0.00053 -0.00017 -0.00028 -0.00045 -0.98766 D8 1.05912 0.00053 -0.00020 -0.00025 -0.00045 1.05867 D9 3.11184 -0.00000 0.00012 -0.00049 -0.00037 3.11147 D10 1.00213 -0.00000 0.00011 -0.00047 -0.00036 1.00177 D11 -1.06297 -0.00000 0.00012 -0.00049 -0.00038 -1.06334 D12 -3.14002 -0.00000 0.00002 -0.00008 -0.00006 -3.14008 D13 1.00971 0.00000 0.00002 -0.00008 -0.00006 1.00966 D14 -1.00846 0.00000 0.00002 -0.00008 -0.00005 -1.00852 D15 -1.04813 0.00000 0.00006 -0.00012 -0.00006 -1.04819 D16 3.10160 0.00000 0.00006 -0.00011 -0.00006 3.10155 D17 1.08343 0.00000 0.00006 -0.00011 -0.00005 1.08337 D18 1.04334 -0.00000 0.00004 -0.00010 -0.00006 1.04328 D19 -1.09011 -0.00000 0.00004 -0.00010 -0.00005 -1.09017 D20 -3.10829 -0.00000 0.00005 -0.00010 -0.00005 -3.10834 D21 -3.14115 -0.00000 -0.00000 -0.00000 -0.00001 -3.14115 D22 -1.01171 0.00000 -0.00000 0.00000 0.00000 -1.01171 D23 1.01113 -0.00000 -0.00000 -0.00000 -0.00001 1.01112 D24 -1.04528 -0.00000 -0.00000 -0.00000 -0.00000 -1.04528 D25 1.08416 0.00000 -0.00000 0.00001 0.00000 1.08416 D26 3.10699 -0.00000 -0.00000 -0.00000 -0.00000 3.10699 D27 1.04581 -0.00000 -0.00000 -0.00000 -0.00000 1.04580 D28 -3.10794 0.00000 -0.00000 0.00000 0.00000 -3.10794 D29 -1.08511 -0.00000 -0.00000 -0.00000 -0.00000 -1.08511 D30 3.13959 0.00000 0.00001 -0.00001 0.00000 3.13959 D31 -1.02400 0.00000 0.00001 -0.00000 0.00000 -1.02400 D32 1.02485 -0.00000 0.00001 -0.00001 -0.00000 1.02484 D33 1.01039 0.00000 0.00001 -0.00001 0.00000 1.01039 D34 3.12999 0.00000 0.00001 -0.00001 0.00000 3.12999 D35 -1.10435 -0.00000 0.00001 -0.00002 -0.00000 -1.10435 D36 -1.01386 0.00000 0.00001 -0.00001 0.00000 -1.01386 D37 1.10574 0.00000 0.00001 -0.00001 -0.00000 1.10574 D38 -3.12860 -0.00000 0.00001 -0.00001 -0.00001 -3.12860 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001080 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-4.049789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4381 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5214 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1013 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.7976 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.0913 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 112.9421 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.1053 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2178 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.277 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.8049 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9124 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5914 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0274 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2646 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1407 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1746 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7523 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7509 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5834 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7322 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4072 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3888 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4319 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5082 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1591 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5751 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6928 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4469 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0928 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1437 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6974 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4776 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.5552 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.0778 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9775 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8002 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8792 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.0 -DE/DX = 0.0027 ! ! D2 D(8,2,3,4) 94.4972 -DE/DX = 0.0017 ! ! D3 D(1,2,8,9) 6.1356 -DE/DX = -0.0005 ! ! D4 D(1,2,8,10) 128.1091 -DE/DX = -0.0005 ! ! D5 D(1,2,8,11) -114.6453 -DE/DX = -0.0005 ! ! D6 D(3,2,8,9) -178.5361 -DE/DX = 0.0005 ! ! D7 D(3,2,8,10) -56.5626 -DE/DX = 0.0005 ! ! D8 D(3,2,8,11) 60.683 -DE/DX = 0.0005 ! ! D9 D(2,3,4,7) 178.2953 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 57.4177 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -60.9034 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.91 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.8524 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.7806 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.0536 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7088 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.0758 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7788 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4588 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0918 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9745 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9665 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9332 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8901 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1178 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0175 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9202 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0719 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1721 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.885 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6709 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7195 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.891 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3351 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2745 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.09 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.354 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2555 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01448118 RMS(Int)= 0.00407044 Iteration 2 RMS(Cart)= 0.00015453 RMS(Int)= 0.00406863 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00406863 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406863 Iteration 1 RMS(Cart)= 0.00552548 RMS(Int)= 0.00155359 Iteration 2 RMS(Cart)= 0.00210975 RMS(Int)= 0.00172731 Iteration 3 RMS(Cart)= 0.00080584 RMS(Int)= 0.00187135 Iteration 4 RMS(Cart)= 0.00030785 RMS(Int)= 0.00193491 Iteration 5 RMS(Cart)= 0.00011761 RMS(Int)= 0.00196028 Iteration 6 RMS(Cart)= 0.00004493 RMS(Int)= 0.00197013 Iteration 7 RMS(Cart)= 0.00001717 RMS(Int)= 0.00197391 Iteration 8 RMS(Cart)= 0.00000656 RMS(Int)= 0.00197536 Iteration 9 RMS(Cart)= 0.00000251 RMS(Int)= 0.00197591 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00197612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.601503 -0.304949 3.082868 2 6 0 -0.022258 -0.379227 2.030150 3 8 0 1.294730 -0.788819 1.952813 4 6 0 2.287646 0.237090 2.124998 5 6 0 6.186658 -0.052995 2.152568 6 6 0 4.801707 0.598327 2.224672 7 6 0 3.661126 -0.412951 2.050023 8 6 0 -0.640281 -0.122303 0.675653 9 1 0 -1.665458 0.234496 0.785401 10 1 0 -0.047319 0.609034 0.114585 11 1 0 -0.630846 -1.052064 0.095357 12 1 0 2.138224 0.726987 3.096852 13 1 0 2.176582 0.999692 1.338237 14 1 0 3.755771 -0.925023 1.083482 15 1 0 3.721268 -1.187948 2.824651 16 1 0 4.689823 1.112635 3.189425 17 1 0 4.723771 1.376608 1.452224 18 1 0 6.982093 0.689518 2.280456 19 1 0 6.308259 -0.811424 2.935193 20 1 0 6.342390 -0.546685 1.185724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203851 0.000000 3 O 2.259835 1.381377 0.000000 4 C 3.091683 2.392593 1.438061 0.000000 5 C 6.856243 6.218686 4.950990 3.909885 0.000000 6 C 5.545005 4.925859 3.781134 2.541836 1.532158 7 C 4.387304 3.683592 2.398032 1.521387 2.553115 8 C 2.414446 1.510836 2.412395 3.286719 6.985211 9 H 2.588698 2.150852 3.342564 4.173915 7.975433 10 H 3.154868 2.155616 2.670987 3.103573 6.591975 11 H 3.079654 2.136940 2.688361 3.781397 7.190871 12 H 2.927660 2.651273 2.077974 1.098557 4.229641 13 H 3.530380 2.686086 2.086657 1.101313 4.225162 14 H 4.834033 3.932884 2.613621 2.142581 2.795101 15 H 4.419583 3.911426 2.609118 2.139046 2.796062 16 H 5.478962 5.076739 4.083062 2.769483 2.162009 17 H 5.817661 5.093304 4.086317 2.772333 2.162009 18 H 7.690497 7.089838 5.885485 4.718759 1.095626 19 H 6.929873 6.409473 5.108920 4.233335 1.096587 20 H 7.202447 6.422604 5.111353 4.235267 1.096709 6 7 8 9 10 6 C 0.000000 7 C 1.534311 0.000000 8 C 5.703858 4.524983 0.000000 9 H 6.635368 5.512799 1.091026 0.000000 10 H 5.288255 4.306151 1.096018 1.791269 0.000000 11 H 6.063861 4.759224 1.096033 1.789362 1.760716 12 H 2.805600 2.171299 3.782009 4.478098 3.699248 13 H 2.799669 2.169348 3.103644 3.956314 2.568204 14 H 2.171841 1.097897 4.487311 5.551852 4.213738 15 H 2.172118 1.097400 4.977640 5.932850 4.977535 16 H 1.098990 2.164224 6.021140 6.851281 5.669988 17 H 1.099305 2.165433 5.623420 6.524670 5.014155 18 H 2.183005 3.506759 7.831668 8.787626 7.355957 19 H 2.182186 2.819508 7.339116 8.324405 7.096965 20 H 2.182698 2.820297 7.014126 8.055814 6.581141 11 12 13 14 15 11 H 0.000000 12 H 4.454408 0.000000 13 H 3.692710 1.780047 0.000000 14 H 4.498327 3.065821 2.502652 0.000000 15 H 5.138912 2.499419 3.062883 1.761247 0.000000 16 H 6.524469 2.582237 3.123465 3.075630 2.522665 17 H 6.034191 3.132389 2.577447 2.523984 3.076608 18 H 8.109538 4.912328 4.906824 3.801137 3.801842 19 H 7.501584 4.447700 4.785517 3.155461 2.616584 20 H 7.076040 4.790581 4.446178 2.616140 3.157148 16 17 18 19 20 16 H 0.000000 17 H 1.757470 0.000000 18 H 2.501950 2.501615 0.000000 19 H 2.527049 3.081767 1.770751 0.000000 20 H 3.082068 2.527846 1.770834 1.769716 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4094119 0.6986255 0.6701297 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3052513617 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008510 -0.008521 -0.008279 Rot= 0.999989 0.004468 0.000357 0.001439 Ang= 0.54 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314606321 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000106718 0.001647794 0.000111053 2 6 0.000531822 -0.000449231 0.001440180 3 8 -0.000075305 0.000647544 -0.004202975 4 6 -0.000013714 -0.000267426 0.002635036 5 6 -0.000000416 0.000000664 -0.000006020 6 6 -0.000009420 0.000005858 0.000009270 7 6 -0.000048911 -0.000033535 -0.000049816 8 6 -0.000199536 -0.001301664 0.000099785 9 1 -0.000045907 -0.000146438 0.000055065 10 1 0.000181861 -0.000062783 0.000292043 11 1 -0.000068936 0.000076671 -0.000245238 12 1 -0.000051778 0.000014365 -0.000080912 13 1 -0.000128086 -0.000114716 -0.000065995 14 1 0.000028303 -0.000009293 0.000008664 15 1 0.000010349 -0.000001063 0.000006970 16 1 -0.000004605 -0.000004933 -0.000012528 17 1 -0.000000966 -0.000004385 0.000005044 18 1 0.000000561 -0.000001984 -0.000000013 19 1 -0.000000027 0.000003474 -0.000002770 20 1 0.000001428 0.000001081 0.000003158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004202975 RMS 0.000735046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851737 RMS 0.000457805 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00121 0.00212 0.00236 0.00255 0.00315 Eigenvalues --- 0.03552 0.03750 0.04013 0.04163 0.04622 Eigenvalues --- 0.05166 0.05419 0.05470 0.05791 0.06100 Eigenvalues --- 0.06518 0.07963 0.08269 0.10730 0.11181 Eigenvalues --- 0.12728 0.13667 0.14116 0.14261 0.14500 Eigenvalues --- 0.15025 0.15507 0.16000 0.16594 0.17755 Eigenvalues --- 0.20907 0.21645 0.24016 0.25717 0.29091 Eigenvalues --- 0.29574 0.31139 0.33052 0.34005 0.34110 Eigenvalues --- 0.34259 0.34435 0.34729 0.34795 0.34837 Eigenvalues --- 0.34882 0.34988 0.35049 0.35422 0.35566 Eigenvalues --- 0.36448 0.41930 0.898011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.59422506D-05 EMin= 1.20550444D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01382743 RMS(Int)= 0.00015974 Iteration 2 RMS(Cart)= 0.00020480 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002065 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27495 0.00025 0.00000 0.00023 0.00023 2.27518 R2 2.61042 -0.00025 0.00000 -0.00019 -0.00019 2.61023 R3 2.85507 -0.00037 0.00000 -0.00086 -0.00086 2.85420 R4 2.71754 -0.00015 0.00000 0.00072 0.00072 2.71826 R5 2.87501 0.00000 0.00000 -0.00015 -0.00015 2.87486 R6 2.07597 -0.00006 0.00000 -0.00028 -0.00028 2.07569 R7 2.08118 -0.00002 0.00000 -0.00010 -0.00010 2.08108 R8 2.89536 0.00000 0.00000 0.00000 0.00000 2.89536 R9 2.07043 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07225 -0.00000 0.00000 -0.00001 -0.00001 2.07224 R11 2.07248 -0.00000 0.00000 -0.00001 -0.00001 2.07247 R12 2.89943 -0.00001 0.00000 0.00001 0.00001 2.89944 R13 2.07679 -0.00001 0.00000 -0.00002 -0.00002 2.07677 R14 2.07739 -0.00001 0.00000 -0.00002 -0.00002 2.07736 R15 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 R16 2.07379 0.00001 0.00000 0.00003 0.00003 2.07382 R17 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R18 2.07117 -0.00009 0.00000 0.00023 0.00023 2.07140 R19 2.07120 0.00006 0.00000 -0.00025 -0.00025 2.07095 A1 2.12467 0.00099 0.00000 0.00350 0.00339 2.12805 A2 2.18543 -0.00024 0.00000 -0.00073 -0.00084 2.18458 A3 1.97167 -0.00075 0.00000 -0.00413 -0.00424 1.96743 A4 2.02644 -0.00062 0.00000 -0.00215 -0.00215 2.02429 A5 1.88874 0.00005 0.00000 0.00024 0.00024 1.88898 A6 1.90726 0.00000 0.00000 0.00072 0.00072 1.90798 A7 1.91646 -0.00017 0.00000 -0.00240 -0.00240 1.91407 A8 1.93577 0.00005 0.00000 0.00044 0.00044 1.93622 A9 1.93018 0.00007 0.00000 0.00036 0.00036 1.93054 A10 1.88544 -0.00001 0.00000 0.00059 0.00059 1.88603 A11 1.94193 0.00000 0.00000 0.00002 0.00002 1.94195 A12 1.93977 -0.00000 0.00000 0.00000 0.00000 1.93977 A13 1.94036 0.00000 0.00000 -0.00002 -0.00002 1.94033 A14 1.88064 -0.00000 0.00000 -0.00001 -0.00001 1.88063 A15 1.88061 -0.00000 0.00000 -0.00000 -0.00000 1.88061 A16 1.87769 -0.00000 0.00000 0.00001 0.00001 1.87770 A17 1.96754 0.00000 0.00000 0.00006 0.00006 1.96760 A18 1.90951 0.00000 0.00000 0.00003 0.00003 1.90954 A19 1.90919 -0.00000 0.00000 -0.00000 -0.00000 1.90919 A20 1.90996 -0.00001 0.00000 0.00002 0.00002 1.90998 A21 1.91128 -0.00000 0.00000 -0.00008 -0.00008 1.91120 A22 1.85282 0.00000 0.00000 -0.00003 -0.00003 1.85280 A23 1.96480 -0.00004 0.00000 -0.00015 -0.00015 1.96465 A24 1.89705 0.00004 0.00000 0.00018 0.00018 1.89723 A25 1.89276 0.00001 0.00000 0.00019 0.00019 1.89295 A26 1.92148 -0.00000 0.00000 -0.00018 -0.00018 1.92130 A27 1.92237 0.00001 0.00000 -0.00000 -0.00000 1.92237 A28 1.86222 -0.00001 0.00000 -0.00002 -0.00002 1.86219 A29 1.92816 -0.00005 0.00000 0.00065 0.00065 1.92880 A30 1.92955 -0.00055 0.00000 -0.00311 -0.00311 1.92644 A31 1.90380 0.00046 0.00000 0.00131 0.00131 1.90511 A32 1.91946 0.00026 0.00000 0.00012 0.00012 1.91958 A33 1.91640 -0.00013 0.00000 0.00138 0.00138 1.91778 A34 1.86539 0.00001 0.00000 -0.00034 -0.00034 1.86505 D1 -1.50797 0.00282 0.00000 0.00000 0.00000 -1.50797 D2 1.68809 0.00285 0.00000 0.02622 0.02626 1.71435 D3 0.09426 0.00000 0.00000 -0.00693 -0.00694 0.08732 D4 2.22305 -0.00007 0.00000 -0.00844 -0.00845 2.21460 D5 -2.01380 -0.00010 0.00000 -0.00988 -0.00989 -2.02369 D6 -3.10403 0.00001 0.00000 -0.03408 -0.03406 -3.13809 D7 -0.97524 -0.00006 0.00000 -0.03559 -0.03557 -1.01081 D8 1.07110 -0.00010 0.00000 -0.03703 -0.03701 1.03409 D9 3.11147 -0.00002 0.00000 -0.01737 -0.01737 3.09410 D10 1.00177 -0.00011 0.00000 -0.01849 -0.01849 0.98328 D11 -1.06334 -0.00000 0.00000 -0.01822 -0.01822 -1.08156 D12 -3.14008 -0.00007 0.00000 -0.00419 -0.00419 3.13891 D13 1.00966 -0.00006 0.00000 -0.00399 -0.00399 1.00567 D14 -1.00852 -0.00007 0.00000 -0.00416 -0.00416 -1.01267 D15 -1.04819 -0.00001 0.00000 -0.00288 -0.00288 -1.05108 D16 3.10155 0.00000 0.00000 -0.00268 -0.00268 3.09887 D17 1.08337 -0.00001 0.00000 -0.00285 -0.00285 1.08052 D18 1.04328 0.00006 0.00000 -0.00162 -0.00162 1.04166 D19 -1.09017 0.00007 0.00000 -0.00142 -0.00142 -1.09158 D20 -3.10834 0.00006 0.00000 -0.00158 -0.00158 -3.10993 D21 -3.14115 0.00000 0.00000 -0.00008 -0.00008 -3.14124 D22 -1.01171 -0.00000 0.00000 0.00000 0.00000 -1.01171 D23 1.01112 0.00000 0.00000 -0.00002 -0.00002 1.01110 D24 -1.04528 -0.00000 0.00000 -0.00008 -0.00008 -1.04537 D25 1.08416 -0.00000 0.00000 0.00000 0.00000 1.08416 D26 3.10699 0.00000 0.00000 -0.00001 -0.00001 3.10697 D27 1.04580 -0.00000 0.00000 -0.00008 -0.00008 1.04572 D28 -3.10794 -0.00000 0.00000 0.00000 0.00000 -3.10794 D29 -1.08511 0.00000 0.00000 -0.00002 -0.00002 -1.08513 D30 3.13959 -0.00000 0.00000 0.00019 0.00019 3.13978 D31 -1.02400 0.00001 0.00000 0.00019 0.00019 -1.02381 D32 1.02485 0.00000 0.00000 0.00005 0.00005 1.02490 D33 1.01039 -0.00001 0.00000 0.00010 0.00010 1.01050 D34 3.12999 0.00001 0.00000 0.00011 0.00011 3.13009 D35 -1.10435 -0.00000 0.00000 -0.00004 -0.00004 -1.10439 D36 -1.01386 -0.00000 0.00000 0.00017 0.00017 -1.01369 D37 1.10573 0.00001 0.00000 0.00017 0.00017 1.10591 D38 -3.12860 -0.00000 0.00000 0.00003 0.00003 -3.12857 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.065029 0.001800 NO RMS Displacement 0.013883 0.001200 NO Predicted change in Energy=-4.840814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.593833 -0.306524 3.085326 2 6 0 -0.019115 -0.367845 2.029158 3 8 0 1.295903 -0.780109 1.935931 4 6 0 2.291255 0.242473 2.116808 5 6 0 6.189290 -0.057269 2.158616 6 6 0 4.805654 0.597397 2.225490 7 6 0 3.663221 -0.411169 2.047249 8 6 0 -0.651574 -0.125049 0.679235 9 1 0 -1.686081 0.201674 0.794936 10 1 0 -0.081731 0.626246 0.120350 11 1 0 -0.616402 -1.050874 0.093907 12 1 0 2.138000 0.730916 3.088628 13 1 0 2.185307 1.006083 1.330396 14 1 0 3.760323 -0.923955 1.081331 15 1 0 3.718683 -1.185932 2.822485 16 1 0 4.691572 1.112497 3.189548 17 1 0 4.732311 1.375447 1.452377 18 1 0 6.986054 0.683392 2.288910 19 1 0 6.306319 -0.815561 2.942063 20 1 0 6.347226 -0.551841 1.192588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203974 0.000000 3 O 2.261967 1.381276 0.000000 4 C 3.092436 2.391229 1.438442 0.000000 5 C 6.850671 6.217517 4.951498 3.909767 0.000000 6 C 5.541738 4.924290 3.781497 2.541651 1.532158 7 C 4.383043 3.682636 2.398480 1.521308 2.553169 8 C 2.413616 1.510379 2.408538 3.295744 6.999328 9 H 2.587887 2.150914 3.340359 4.191444 7.996759 10 H 3.150142 2.153064 2.678068 3.124770 6.629286 11 H 3.082719 2.137399 2.668947 3.770854 7.181067 12 H 2.922192 2.642518 2.078710 1.098407 4.230734 13 H 3.539257 2.689874 2.085233 1.101258 4.224755 14 H 4.832794 3.935961 2.612356 2.142645 2.794918 15 H 4.409109 3.907655 2.611615 2.139129 2.796159 16 H 5.473572 5.072326 4.084615 2.769339 2.162021 17 H 5.819224 5.093898 4.085235 2.771977 2.161998 18 H 7.685630 7.088368 5.885936 4.718598 1.095622 19 H 6.920386 6.406634 5.110560 4.233346 1.096581 20 H 7.198677 6.423707 5.110825 4.235094 1.096703 6 7 8 9 10 6 C 0.000000 7 C 1.534317 0.000000 8 C 5.717882 4.535503 0.000000 9 H 6.659257 5.528010 1.091026 0.000000 10 H 5.321558 4.337492 1.096138 1.791443 0.000000 11 H 6.054679 4.747625 1.095900 1.790121 1.760484 12 H 2.806993 2.171434 3.784122 4.490514 3.707943 13 H 2.799007 2.169496 3.122718 3.990167 2.597682 14 H 2.171711 1.097896 4.501641 5.568876 4.252998 15 H 2.172135 1.097417 4.981781 5.936992 5.002866 16 H 1.098977 2.164234 6.031783 6.873007 5.695686 17 H 1.099293 2.165369 5.642292 6.557875 5.050802 18 H 2.183016 3.506805 7.847165 8.813055 7.393207 19 H 2.182183 2.819608 7.349114 8.338067 7.130782 20 H 2.182678 2.820304 7.030569 8.078362 6.623374 11 12 13 14 15 11 H 0.000000 12 H 4.441831 0.000000 13 H 3.689113 1.780262 0.000000 14 H 4.488523 3.065904 2.503549 0.000000 15 H 5.124094 2.498738 3.063087 1.761245 0.000000 16 H 6.514427 2.583896 3.122361 3.075539 2.522702 17 H 6.028367 3.134196 2.576536 2.523823 3.076573 18 H 8.100806 4.913800 4.906124 3.800940 3.801945 19 H 7.489421 4.448365 4.785248 3.155339 2.616741 20 H 7.067408 4.791452 4.446087 2.615896 3.157195 16 17 18 19 20 16 H 0.000000 17 H 1.757432 0.000000 18 H 2.501985 2.501616 0.000000 19 H 2.527066 3.081749 1.770737 0.000000 20 H 3.082055 2.527821 1.770826 1.769713 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4278260 0.6979275 0.6694679 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2593309958 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002176 0.008834 -0.002534 Rot= 1.000000 -0.000541 -0.000048 0.000203 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.314654800 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000919300 0.002983569 0.000334325 2 6 -0.001325805 -0.004578735 0.000633746 3 8 0.000370553 0.002087737 -0.003417031 4 6 0.000054637 -0.000476048 0.002445752 5 6 -0.000006091 0.000002479 -0.000000592 6 6 0.000008469 0.000001039 0.000000386 7 6 0.000011117 0.000003448 -0.000003368 8 6 -0.000009430 -0.000016356 0.000003976 9 1 -0.000000262 0.000001589 -0.000001362 10 1 -0.000003566 0.000001259 -0.000001584 11 1 -0.000006882 0.000001779 0.000003960 12 1 -0.000013141 -0.000010178 -0.000001603 13 1 0.000002602 -0.000002556 0.000003021 14 1 -0.000000494 0.000001395 -0.000000502 15 1 -0.000001873 0.000004751 0.000001657 16 1 -0.000002773 -0.000002530 -0.000000084 17 1 -0.000001512 -0.000002077 -0.000000426 18 1 0.000001556 0.000000659 0.000000298 19 1 0.000001503 -0.000000279 -0.000000449 20 1 0.000002091 -0.000000945 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578735 RMS 0.000960618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003771226 RMS 0.000502665 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.85D-05 DEPred=-4.84D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 1.1852D+00 2.2882D-01 Trust test= 1.00D+00 RLast= 7.63D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00212 0.00236 0.00255 0.00315 Eigenvalues --- 0.03552 0.03689 0.04013 0.04162 0.04622 Eigenvalues --- 0.05163 0.05419 0.05470 0.05795 0.06098 Eigenvalues --- 0.06519 0.07962 0.08269 0.10731 0.11184 Eigenvalues --- 0.12730 0.13681 0.14120 0.14290 0.14500 Eigenvalues --- 0.15024 0.15539 0.16001 0.16594 0.17755 Eigenvalues --- 0.20907 0.21634 0.24005 0.25709 0.29089 Eigenvalues --- 0.29574 0.31137 0.33064 0.34003 0.34090 Eigenvalues --- 0.34256 0.34436 0.34729 0.34795 0.34837 Eigenvalues --- 0.34881 0.34988 0.35049 0.35404 0.35566 Eigenvalues --- 0.36445 0.41942 0.897981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.08462278D-07 EMin= 1.22085973D-03 Quartic linear search produced a step of 0.00679. Iteration 1 RMS(Cart)= 0.00084656 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27518 0.00001 0.00000 0.00002 0.00002 2.27520 R2 2.61023 -0.00001 -0.00000 -0.00013 -0.00013 2.61011 R3 2.85420 0.00000 -0.00001 0.00005 0.00005 2.85425 R4 2.71826 0.00000 0.00000 -0.00002 -0.00001 2.71825 R5 2.87486 0.00001 -0.00000 0.00001 0.00001 2.87487 R6 2.07569 -0.00000 -0.00000 -0.00001 -0.00001 2.07567 R7 2.08108 -0.00000 -0.00000 -0.00001 -0.00001 2.08106 R8 2.89536 -0.00000 0.00000 -0.00001 -0.00001 2.89535 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07224 0.00000 -0.00000 0.00000 0.00000 2.07224 R11 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 R12 2.89944 0.00000 0.00000 -0.00000 -0.00000 2.89944 R13 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07676 R14 2.07736 -0.00000 -0.00000 -0.00000 -0.00000 2.07736 R15 2.07472 -0.00000 -0.00000 0.00000 0.00000 2.07472 R16 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07381 R17 2.06174 0.00000 0.00000 0.00000 0.00000 2.06175 R18 2.07140 0.00000 0.00000 -0.00002 -0.00002 2.07138 R19 2.07095 -0.00000 -0.00000 0.00002 0.00001 2.07097 A1 2.12805 -0.00004 0.00002 0.00016 0.00018 2.12823 A2 2.18458 0.00011 -0.00001 -0.00026 -0.00026 2.18432 A3 1.96743 0.00004 -0.00003 0.00007 0.00004 1.96747 A4 2.02429 0.00006 -0.00001 0.00036 0.00035 2.02464 A5 1.88898 0.00002 0.00000 0.00007 0.00007 1.88906 A6 1.90798 -0.00002 0.00000 -0.00016 -0.00015 1.90783 A7 1.91407 -0.00000 -0.00002 0.00001 -0.00000 1.91406 A8 1.93622 0.00001 0.00000 0.00004 0.00005 1.93626 A9 1.93054 -0.00001 0.00000 0.00001 0.00001 1.93055 A10 1.88603 0.00000 0.00000 0.00002 0.00002 1.88606 A11 1.94195 0.00000 0.00000 0.00000 0.00000 1.94195 A12 1.93977 0.00000 0.00000 0.00001 0.00001 1.93978 A13 1.94033 0.00000 -0.00000 0.00002 0.00002 1.94036 A14 1.88063 -0.00000 -0.00000 -0.00001 -0.00001 1.88062 A15 1.88061 -0.00000 -0.00000 -0.00001 -0.00001 1.88061 A16 1.87770 -0.00000 0.00000 -0.00001 -0.00001 1.87768 A17 1.96760 0.00000 0.00000 0.00001 0.00001 1.96760 A18 1.90954 0.00000 0.00000 0.00001 0.00001 1.90955 A19 1.90919 -0.00000 -0.00000 0.00001 0.00001 1.90920 A20 1.90998 -0.00000 0.00000 -0.00003 -0.00003 1.90995 A21 1.91120 -0.00000 -0.00000 -0.00001 -0.00001 1.91119 A22 1.85280 0.00000 -0.00000 0.00001 0.00001 1.85281 A23 1.96465 0.00001 -0.00000 0.00000 0.00000 1.96465 A24 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A25 1.89295 -0.00000 0.00000 -0.00003 -0.00002 1.89293 A26 1.92130 -0.00000 -0.00000 0.00001 0.00001 1.92130 A27 1.92237 -0.00000 -0.00000 -0.00001 -0.00001 1.92236 A28 1.86219 0.00000 -0.00000 0.00003 0.00003 1.86222 A29 1.92880 -0.00000 0.00000 -0.00004 -0.00004 1.92876 A30 1.92644 0.00001 -0.00002 0.00026 0.00024 1.92668 A31 1.90511 0.00000 0.00001 -0.00015 -0.00014 1.90497 A32 1.91958 -0.00000 0.00000 0.00009 0.00009 1.91966 A33 1.91778 -0.00000 0.00001 -0.00019 -0.00018 1.91760 A34 1.86505 0.00000 -0.00000 0.00004 0.00003 1.86508 D1 -1.50797 0.00377 0.00000 0.00000 0.00000 -1.50797 D2 1.71435 0.00234 0.00018 0.00042 0.00060 1.71495 D3 0.08732 -0.00074 -0.00005 0.00253 0.00248 0.08979 D4 2.21460 -0.00074 -0.00006 0.00278 0.00272 2.21732 D5 -2.02369 -0.00073 -0.00007 0.00289 0.00282 -2.02087 D6 -3.13809 0.00074 -0.00023 0.00211 0.00188 -3.13621 D7 -1.01081 0.00074 -0.00024 0.00237 0.00213 -1.00868 D8 1.03409 0.00074 -0.00025 0.00248 0.00222 1.03631 D9 3.09410 0.00000 -0.00012 0.00020 0.00009 3.09418 D10 0.98328 -0.00001 -0.00013 0.00020 0.00008 0.98336 D11 -1.08156 0.00000 -0.00012 0.00026 0.00014 -1.08142 D12 3.13891 0.00001 -0.00003 0.00005 0.00002 3.13893 D13 1.00567 0.00000 -0.00003 0.00003 0.00001 1.00568 D14 -1.01267 0.00000 -0.00003 0.00001 -0.00001 -1.01269 D15 -1.05108 -0.00000 -0.00002 -0.00007 -0.00009 -1.05117 D16 3.09887 -0.00000 -0.00002 -0.00009 -0.00011 3.09876 D17 1.08052 -0.00000 -0.00002 -0.00011 -0.00013 1.08040 D18 1.04166 -0.00000 -0.00001 -0.00002 -0.00003 1.04163 D19 -1.09158 -0.00000 -0.00001 -0.00003 -0.00004 -1.09162 D20 -3.10993 -0.00000 -0.00001 -0.00005 -0.00006 -3.10999 D21 -3.14124 0.00000 -0.00000 0.00003 0.00003 -3.14121 D22 -1.01171 -0.00000 0.00000 0.00000 0.00000 -1.01170 D23 1.01110 0.00000 -0.00000 0.00003 0.00003 1.01114 D24 -1.04537 0.00000 -0.00000 0.00002 0.00002 -1.04534 D25 1.08416 -0.00000 0.00000 -0.00000 -0.00000 1.08416 D26 3.10697 0.00000 -0.00000 0.00003 0.00003 3.10700 D27 1.04572 0.00000 -0.00000 0.00003 0.00003 1.04574 D28 -3.10794 -0.00000 0.00000 -0.00000 -0.00000 -3.10794 D29 -1.08513 0.00000 -0.00000 0.00003 0.00003 -1.08510 D30 3.13978 -0.00000 0.00000 -0.00004 -0.00004 3.13974 D31 -1.02381 -0.00000 0.00000 -0.00003 -0.00003 -1.02384 D32 1.02490 0.00000 0.00000 0.00000 0.00000 1.02490 D33 1.01050 -0.00000 0.00000 -0.00004 -0.00004 1.01046 D34 3.13009 -0.00000 0.00000 -0.00003 -0.00003 3.13007 D35 -1.10439 0.00000 -0.00000 0.00000 0.00000 -1.10438 D36 -1.01369 -0.00000 0.00000 -0.00003 -0.00003 -1.01372 D37 1.10591 0.00000 0.00000 -0.00002 -0.00002 1.10589 D38 -3.12857 0.00000 0.00000 0.00001 0.00001 -3.12856 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003986 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-5.431553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.594126 -0.306719 3.085058 2 6 0 -0.019129 -0.367658 2.029006 3 8 0 1.295911 -0.779620 1.935755 4 6 0 2.291409 0.242750 2.116973 5 6 0 6.189428 -0.057279 2.158610 6 6 0 4.805842 0.597454 2.225724 7 6 0 3.663334 -0.410961 2.047118 8 6 0 -0.651841 -0.125321 0.679092 9 1 0 -1.685819 0.203019 0.794956 10 1 0 -0.081187 0.624363 0.118894 11 1 0 -0.618511 -1.051966 0.094942 12 1 0 2.138132 0.730751 3.089002 13 1 0 2.185494 1.006694 1.330891 14 1 0 3.760374 -0.923385 1.081001 15 1 0 3.718750 -1.186003 2.822075 16 1 0 4.691775 1.112190 3.189976 17 1 0 4.732537 1.375789 1.452897 18 1 0 6.986243 0.683278 2.289203 19 1 0 6.306407 -0.815882 2.941763 20 1 0 6.347360 -0.551494 1.192396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203986 0.000000 3 O 2.262028 1.381209 0.000000 4 C 3.092801 2.391427 1.438435 0.000000 5 C 6.851068 6.217661 4.951560 3.909770 0.000000 6 C 5.542169 4.924479 3.781538 2.541657 1.532151 7 C 4.383395 3.682762 2.398542 1.521315 2.553169 8 C 2.413485 1.510404 2.408536 3.296315 6.999754 9 H 2.587701 2.150909 3.340317 4.191378 7.996676 10 H 3.150896 2.153249 2.677414 3.125245 6.629154 11 H 3.081685 2.137321 2.669790 3.772603 7.183047 12 H 2.922601 2.642702 2.078590 1.098399 4.230794 13 H 3.539554 2.690088 2.085219 1.101250 4.224765 14 H 4.833031 3.936011 2.612441 2.142654 2.794939 15 H 4.409444 3.907734 2.611678 2.139114 2.796150 16 H 5.474035 5.072516 4.084594 2.769300 2.162022 17 H 5.819632 5.094099 4.085258 2.771981 2.162000 18 H 7.686057 7.088540 5.885989 4.718601 1.095624 19 H 6.920776 6.406749 5.110620 4.233343 1.096582 20 H 7.199049 6.423854 5.110945 4.235140 1.096704 6 7 8 9 10 6 C 0.000000 7 C 1.534316 0.000000 8 C 5.718459 4.535837 0.000000 9 H 6.659155 5.527959 1.091029 0.000000 10 H 5.321890 4.337209 1.096126 1.791490 0.000000 11 H 6.056767 4.749324 1.095908 1.790015 1.760503 12 H 2.807080 2.171467 3.784769 4.490407 3.709210 13 H 2.799005 2.169502 3.123583 3.990011 2.598645 14 H 2.171715 1.097896 4.501786 5.568808 4.251912 15 H 2.172124 1.097415 4.981916 5.937000 5.002412 16 H 1.098976 2.164210 6.032429 6.872876 5.696550 17 H 1.099291 2.165357 5.643016 6.557711 5.051350 18 H 2.183012 3.506805 7.847713 8.812949 7.393393 19 H 2.182183 2.819607 7.349406 8.338023 7.130515 20 H 2.182687 2.820336 7.030926 8.078318 6.622783 11 12 13 14 15 11 H 0.000000 12 H 4.443148 0.000000 13 H 3.691626 1.780265 0.000000 14 H 4.490376 3.065926 2.503577 0.000000 15 H 5.125140 2.498709 3.063074 1.761261 0.000000 16 H 6.516283 2.583947 3.122302 3.075524 2.522661 17 H 6.030900 3.134302 2.576537 2.523808 3.076555 18 H 8.102970 4.913869 4.906133 3.800966 3.801930 19 H 7.490969 4.448401 4.785249 3.155357 2.616731 20 H 7.069529 4.791541 4.446151 2.615953 3.157221 16 17 18 19 20 16 H 0.000000 17 H 1.757439 0.000000 18 H 2.501987 2.501633 0.000000 19 H 2.527075 3.081754 1.770732 0.000000 20 H 3.082066 2.527831 1.770823 1.769707 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4288851 0.6978464 0.6693892 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2518444095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000083 0.000213 -0.000198 Rot= 1.000000 -0.000017 0.000013 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314654851 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000961508 0.002994442 0.000352033 2 6 -0.001389250 -0.004589286 0.000608851 3 8 0.000396074 0.002056478 -0.003418346 4 6 0.000029818 -0.000463299 0.002458090 5 6 -0.000000363 0.000000371 -0.000000319 6 6 0.000000788 0.000002235 0.000000317 7 6 0.000000146 -0.000001948 -0.000000820 8 6 0.000001382 0.000001534 -0.000000156 9 1 -0.000000283 -0.000001981 0.000000626 10 1 -0.000001478 -0.000000124 0.000000657 11 1 0.000000503 -0.000000622 -0.000000772 12 1 0.000000335 0.000001211 -0.000000200 13 1 0.000000938 -0.000000111 -0.000000294 14 1 -0.000000729 0.000000449 0.000000463 15 1 0.000000075 0.000000798 0.000000277 16 1 -0.000000321 -0.000000549 -0.000000313 17 1 -0.000000080 -0.000000562 0.000000062 18 1 0.000000268 0.000000496 -0.000000097 19 1 0.000000421 0.000000228 -0.000000187 20 1 0.000000249 0.000000241 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589286 RMS 0.000963554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003779804 RMS 0.000503670 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.15D-08 DEPred=-5.43D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 5.95D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00139 0.00211 0.00235 0.00255 0.00314 Eigenvalues --- 0.03552 0.03706 0.04013 0.04159 0.04622 Eigenvalues --- 0.05163 0.05419 0.05470 0.05793 0.06085 Eigenvalues --- 0.06526 0.07963 0.08265 0.10715 0.11177 Eigenvalues --- 0.12631 0.13210 0.13984 0.14155 0.14500 Eigenvalues --- 0.15027 0.15509 0.16001 0.16593 0.17763 Eigenvalues --- 0.20920 0.21577 0.24098 0.25666 0.29093 Eigenvalues --- 0.29572 0.31161 0.33051 0.33973 0.34091 Eigenvalues --- 0.34251 0.34435 0.34730 0.34791 0.34838 Eigenvalues --- 0.34877 0.34988 0.35051 0.35403 0.35565 Eigenvalues --- 0.36398 0.41958 0.897901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36978198D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66746 0.33254 Iteration 1 RMS(Cart)= 0.00049267 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27520 0.00000 -0.00001 0.00001 0.00000 2.27521 R2 2.61011 -0.00000 0.00004 -0.00006 -0.00002 2.61008 R3 2.85425 -0.00000 -0.00002 0.00002 0.00000 2.85425 R4 2.71825 0.00000 0.00000 0.00000 0.00001 2.71826 R5 2.87487 0.00000 -0.00000 0.00001 0.00000 2.87487 R6 2.07567 0.00000 0.00000 -0.00000 0.00000 2.07567 R7 2.08106 0.00000 0.00000 -0.00001 -0.00000 2.08106 R8 2.89535 0.00000 0.00000 -0.00000 0.00000 2.89535 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07224 0.00000 -0.00000 0.00000 0.00000 2.07224 R11 2.07247 -0.00000 -0.00000 0.00000 -0.00000 2.07247 R12 2.89944 0.00000 0.00000 0.00000 0.00000 2.89944 R13 2.07676 -0.00000 0.00000 -0.00000 -0.00000 2.07676 R14 2.07736 -0.00000 0.00000 -0.00000 -0.00000 2.07736 R15 2.07472 -0.00000 -0.00000 -0.00000 -0.00000 2.07472 R16 2.07381 -0.00000 0.00000 -0.00000 -0.00000 2.07381 R17 2.06175 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R18 2.07138 -0.00000 0.00001 -0.00000 0.00001 2.07139 R19 2.07097 0.00000 -0.00000 -0.00000 -0.00001 2.07096 A1 2.12823 -0.00008 -0.00006 0.00006 0.00000 2.12824 A2 2.18432 0.00016 0.00009 -0.00010 -0.00002 2.18430 A3 1.96747 0.00003 -0.00001 0.00003 0.00001 1.96748 A4 2.02464 0.00001 -0.00012 0.00020 0.00008 2.02472 A5 1.88906 -0.00000 -0.00002 0.00001 -0.00001 1.88905 A6 1.90783 0.00000 0.00005 -0.00004 0.00001 1.90784 A7 1.91406 0.00000 0.00000 -0.00000 0.00000 1.91406 A8 1.93626 0.00000 -0.00002 0.00001 -0.00000 1.93626 A9 1.93055 -0.00000 -0.00000 -0.00000 -0.00000 1.93054 A10 1.88606 -0.00000 -0.00001 0.00002 0.00001 1.88607 A11 1.94195 0.00000 -0.00000 -0.00000 -0.00000 1.94195 A12 1.93978 0.00000 -0.00000 0.00001 0.00000 1.93979 A13 1.94036 0.00000 -0.00001 0.00001 0.00000 1.94036 A14 1.88062 -0.00000 0.00000 -0.00001 -0.00000 1.88061 A15 1.88061 -0.00000 0.00000 -0.00000 -0.00000 1.88060 A16 1.87768 -0.00000 0.00000 -0.00001 -0.00000 1.87768 A17 1.96760 0.00000 -0.00000 0.00000 0.00000 1.96761 A18 1.90955 -0.00000 -0.00000 0.00000 0.00000 1.90955 A19 1.90920 -0.00000 -0.00000 0.00000 -0.00000 1.90920 A20 1.90995 -0.00000 0.00001 -0.00002 -0.00001 1.90994 A21 1.91119 -0.00000 0.00000 -0.00001 -0.00000 1.91119 A22 1.85281 0.00000 -0.00000 0.00001 0.00001 1.85282 A23 1.96465 0.00000 -0.00000 0.00000 -0.00000 1.96465 A24 1.89723 -0.00000 -0.00000 -0.00001 -0.00001 1.89722 A25 1.89293 -0.00000 0.00001 -0.00001 -0.00000 1.89292 A26 1.92130 0.00000 -0.00000 0.00001 0.00000 1.92131 A27 1.92236 -0.00000 0.00000 -0.00000 -0.00000 1.92236 A28 1.86222 0.00000 -0.00001 0.00002 0.00001 1.86223 A29 1.92876 -0.00000 0.00001 -0.00003 -0.00002 1.92874 A30 1.92668 0.00000 -0.00008 0.00004 -0.00004 1.92664 A31 1.90497 0.00000 0.00005 0.00001 0.00005 1.90502 A32 1.91966 0.00000 -0.00003 -0.00001 -0.00004 1.91962 A33 1.91760 -0.00000 0.00006 -0.00002 0.00004 1.91764 A34 1.86508 -0.00000 -0.00001 0.00001 0.00000 1.86508 D1 -1.50797 0.00378 -0.00000 0.00000 0.00000 -1.50796 D2 1.71495 0.00233 -0.00020 0.00016 -0.00004 1.71491 D3 0.08979 -0.00075 -0.00082 0.00005 -0.00078 0.08902 D4 2.21732 -0.00075 -0.00091 0.00004 -0.00086 2.21646 D5 -2.02087 -0.00075 -0.00094 0.00008 -0.00085 -2.02173 D6 -3.13621 0.00075 -0.00063 -0.00011 -0.00073 -3.13694 D7 -1.00868 0.00075 -0.00071 -0.00011 -0.00082 -1.00950 D8 1.03631 0.00075 -0.00074 -0.00007 -0.00081 1.03550 D9 3.09418 -0.00000 -0.00003 -0.00053 -0.00056 3.09362 D10 0.98336 -0.00000 -0.00003 -0.00053 -0.00055 0.98281 D11 -1.08142 -0.00000 -0.00005 -0.00053 -0.00057 -1.08200 D12 3.13893 -0.00000 -0.00001 -0.00008 -0.00009 3.13885 D13 1.00568 -0.00000 -0.00000 -0.00008 -0.00008 1.00559 D14 -1.01269 -0.00000 0.00000 -0.00009 -0.00009 -1.01277 D15 -1.05117 0.00000 0.00003 -0.00012 -0.00008 -1.05126 D16 3.09876 0.00000 0.00004 -0.00012 -0.00008 3.09868 D17 1.08040 0.00000 0.00004 -0.00013 -0.00009 1.08031 D18 1.04163 0.00000 0.00001 -0.00009 -0.00008 1.04155 D19 -1.09162 -0.00000 0.00001 -0.00009 -0.00008 -1.09170 D20 -3.10999 -0.00000 0.00002 -0.00010 -0.00008 -3.11006 D21 -3.14121 0.00000 -0.00001 0.00001 0.00000 -3.14120 D22 -1.01170 -0.00000 -0.00000 0.00000 -0.00000 -1.01170 D23 1.01114 0.00000 -0.00001 0.00002 0.00001 1.01114 D24 -1.04534 0.00000 -0.00001 0.00001 0.00000 -1.04534 D25 1.08416 -0.00000 0.00000 -0.00000 -0.00000 1.08416 D26 3.10700 0.00000 -0.00001 0.00001 0.00001 3.10701 D27 1.04574 0.00000 -0.00001 0.00001 0.00001 1.04575 D28 -3.10794 -0.00000 0.00000 -0.00000 -0.00000 -3.10794 D29 -1.08510 0.00000 -0.00001 0.00002 0.00001 -1.08509 D30 3.13974 0.00000 0.00001 -0.00000 0.00001 3.13976 D31 -1.02384 -0.00000 0.00001 -0.00001 0.00000 -1.02383 D32 1.02490 0.00000 -0.00000 0.00001 0.00001 1.02491 D33 1.01046 0.00000 0.00001 0.00000 0.00001 1.01048 D34 3.13007 -0.00000 0.00001 -0.00000 0.00001 3.13007 D35 -1.10438 0.00000 -0.00000 0.00002 0.00002 -1.10437 D36 -1.01372 0.00000 0.00001 0.00000 0.00001 -1.01371 D37 1.10589 -0.00000 0.00001 -0.00000 0.00000 1.10589 D38 -3.12856 0.00000 -0.00000 0.00002 0.00001 -3.12855 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-9.147810D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.593869 -0.307185 3.085171 2 6 0 -0.019076 -0.367818 2.028987 3 8 0 1.295985 -0.779589 1.935376 4 6 0 2.291478 0.242788 2.116603 5 6 0 6.189487 -0.057344 2.158840 6 6 0 4.805910 0.597442 2.225620 7 6 0 3.663394 -0.410983 2.047097 8 6 0 -0.652098 -0.125200 0.679267 9 1 0 -1.686319 0.202265 0.795431 10 1 0 -0.082100 0.625320 0.119514 11 1 0 -0.618055 -1.051433 0.094511 12 1 0 2.138052 0.730954 3.088526 13 1 0 2.185731 1.006598 1.330371 14 1 0 3.760545 -0.923639 1.081116 15 1 0 3.718678 -1.185837 2.822250 16 1 0 4.691727 1.112400 3.189739 17 1 0 4.732728 1.375597 1.452602 18 1 0 6.986305 0.683221 2.289371 19 1 0 6.306344 -0.815773 2.942181 20 1 0 6.347537 -0.551784 1.192761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203988 0.000000 3 O 2.262022 1.381197 0.000000 4 C 3.092867 2.391481 1.438439 0.000000 5 C 6.850871 6.217678 4.951559 3.909775 0.000000 6 C 5.542093 4.924519 3.781538 2.541659 1.532152 7 C 4.383225 3.682768 2.398537 1.521316 2.553173 8 C 2.413479 1.510405 2.408539 3.296360 7.000074 9 H 2.587643 2.150896 3.340307 4.191660 7.997163 10 H 3.150649 2.153226 2.677731 3.125471 6.630060 11 H 3.081969 2.137358 2.669500 3.772168 7.182778 12 H 2.922522 2.642560 2.078599 1.098399 4.230823 13 H 3.539990 2.690402 2.085221 1.101249 4.224737 14 H 4.832926 3.936107 2.612387 2.142648 2.794945 15 H 4.408992 3.907586 2.611709 2.139113 2.796160 16 H 5.473909 5.072481 4.084619 2.769303 2.162023 17 H 5.819766 5.094248 4.085230 2.771977 2.161999 18 H 7.685911 7.088572 5.885989 4.718604 1.095624 19 H 6.920408 6.406678 5.110642 4.233353 1.096582 20 H 7.198900 6.423930 5.110924 4.235143 1.096704 6 7 8 9 10 6 C 0.000000 7 C 1.534318 0.000000 8 C 5.718677 4.536089 0.000000 9 H 6.659628 5.528307 1.091028 0.000000 10 H 5.322509 4.337999 1.096130 1.791468 0.000000 11 H 6.056386 4.749061 1.095905 1.790038 1.760504 12 H 2.807116 2.171466 3.784503 4.490391 3.708809 13 H 2.798967 2.169498 3.123808 3.990725 2.598963 14 H 2.171719 1.097895 4.502267 5.569345 4.253219 15 H 2.172124 1.097413 4.982068 5.937071 5.003097 16 H 1.098975 2.164208 6.032461 6.873175 5.696749 17 H 1.099290 2.165357 5.643296 6.558411 5.051991 18 H 2.183012 3.506809 7.848004 8.813489 7.394186 19 H 2.182186 2.819612 7.349665 8.338321 7.131368 20 H 2.182688 2.820343 7.031396 8.078942 6.624022 11 12 13 14 15 11 H 0.000000 12 H 4.442652 0.000000 13 H 3.691079 1.780271 0.000000 14 H 4.490196 3.065918 2.503594 0.000000 15 H 5.125024 2.498673 3.063070 1.761263 0.000000 16 H 6.515857 2.583990 3.122252 3.075524 2.522651 17 H 6.030404 3.134352 2.576489 2.523812 3.076553 18 H 8.102637 4.913907 4.906094 3.800974 3.801937 19 H 7.490798 4.448420 4.785229 3.155359 2.616744 20 H 7.069319 4.791566 4.446135 2.615964 3.157239 16 17 18 19 20 16 H 0.000000 17 H 1.757441 0.000000 18 H 2.501988 2.501635 0.000000 19 H 2.527078 3.081755 1.770731 0.000000 20 H 3.082067 2.527829 1.770823 1.769706 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4291507 0.6978333 0.6693798 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2507483073 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000020 0.000207 0.000011 Rot= 1.000000 -0.000055 -0.000007 -0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.314654860 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000963778 0.002993862 0.000352171 2 6 -0.001394384 -0.004586360 0.000607690 3 8 0.000402072 0.002056289 -0.003417986 4 6 0.000028299 -0.000464786 0.002458584 5 6 -0.000000300 0.000000536 -0.000000075 6 6 0.000000082 0.000000274 -0.000000065 7 6 0.000000415 -0.000000278 0.000000032 8 6 0.000000363 -0.000000982 0.000000125 9 1 -0.000000222 -0.000000124 -0.000000195 10 1 0.000000041 -0.000000214 0.000000162 11 1 -0.000000037 -0.000000312 0.000000384 12 1 0.000000351 0.000000321 -0.000000020 13 1 -0.000000672 0.000000181 -0.000000313 14 1 -0.000000087 0.000000167 0.000000054 15 1 0.000000140 0.000000110 -0.000000019 16 1 -0.000000036 0.000000161 -0.000000109 17 1 -0.000000038 0.000000131 -0.000000093 18 1 0.000000028 0.000000405 -0.000000153 19 1 0.000000125 0.000000338 -0.000000062 20 1 0.000000082 0.000000280 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004586360 RMS 0.000963487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003782151 RMS 0.000503982 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.55D-09 DEPred=-9.15D-09 R= 9.35D-01 Trust test= 9.35D-01 RLast= 2.23D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00148 0.00215 0.00237 0.00256 0.00320 Eigenvalues --- 0.03552 0.03669 0.04013 0.04158 0.04622 Eigenvalues --- 0.05165 0.05419 0.05470 0.05789 0.06087 Eigenvalues --- 0.06533 0.07961 0.08263 0.10728 0.11180 Eigenvalues --- 0.12725 0.13512 0.14094 0.14151 0.14507 Eigenvalues --- 0.15026 0.15509 0.15997 0.16592 0.17762 Eigenvalues --- 0.20921 0.21589 0.24095 0.25677 0.29092 Eigenvalues --- 0.29582 0.31172 0.33048 0.33987 0.34102 Eigenvalues --- 0.34267 0.34435 0.34730 0.34791 0.34837 Eigenvalues --- 0.34878 0.34988 0.35050 0.35402 0.35564 Eigenvalues --- 0.36394 0.41980 0.898021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.31747855D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83506 0.14305 0.02189 Iteration 1 RMS(Cart)= 0.00007247 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27521 -0.00000 -0.00000 0.00000 -0.00000 2.27521 R2 2.61008 0.00000 0.00001 -0.00000 0.00000 2.61009 R3 2.85425 -0.00000 -0.00000 -0.00000 -0.00000 2.85425 R4 2.71826 -0.00000 -0.00000 -0.00000 -0.00000 2.71825 R5 2.87487 0.00000 -0.00000 0.00000 0.00000 2.87487 R6 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R7 2.08106 0.00000 0.00000 0.00000 0.00000 2.08106 R8 2.89535 -0.00000 0.00000 -0.00000 -0.00000 2.89535 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07224 0.00000 -0.00000 0.00000 0.00000 2.07224 R11 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R12 2.89944 0.00000 -0.00000 0.00000 0.00000 2.89944 R13 2.07676 -0.00000 0.00000 -0.00000 -0.00000 2.07676 R14 2.07736 -0.00000 0.00000 -0.00000 -0.00000 2.07736 R15 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 R16 2.07381 -0.00000 0.00000 -0.00000 0.00000 2.07381 R17 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R18 2.07139 0.00000 -0.00000 -0.00000 -0.00000 2.07138 R19 2.07096 -0.00000 0.00000 -0.00000 0.00000 2.07096 A1 2.12824 -0.00009 -0.00000 0.00000 -0.00000 2.12823 A2 2.18430 0.00017 0.00001 -0.00000 0.00001 2.18431 A3 1.96748 0.00003 -0.00000 -0.00000 -0.00000 1.96748 A4 2.02472 -0.00000 -0.00002 0.00000 -0.00002 2.02470 A5 1.88905 -0.00000 0.00000 0.00000 0.00000 1.88905 A6 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A7 1.91406 -0.00000 -0.00000 -0.00000 -0.00000 1.91406 A8 1.93626 -0.00000 -0.00000 0.00000 0.00000 1.93626 A9 1.93054 0.00000 0.00000 0.00000 0.00000 1.93055 A10 1.88607 -0.00000 -0.00000 -0.00000 -0.00000 1.88606 A11 1.94195 0.00000 0.00000 0.00000 0.00000 1.94195 A12 1.93979 0.00000 -0.00000 0.00000 -0.00000 1.93979 A13 1.94036 0.00000 -0.00000 0.00000 0.00000 1.94036 A14 1.88061 -0.00000 0.00000 -0.00000 -0.00000 1.88061 A15 1.88060 -0.00000 0.00000 -0.00000 -0.00000 1.88060 A16 1.87768 -0.00000 0.00000 -0.00000 -0.00000 1.87768 A17 1.96761 0.00000 -0.00000 0.00000 0.00000 1.96761 A18 1.90955 -0.00000 -0.00000 0.00000 -0.00000 1.90955 A19 1.90920 -0.00000 -0.00000 -0.00000 -0.00000 1.90920 A20 1.90994 -0.00000 0.00000 -0.00000 0.00000 1.90994 A21 1.91119 0.00000 0.00000 -0.00000 0.00000 1.91119 A22 1.85282 0.00000 -0.00000 0.00000 0.00000 1.85282 A23 1.96465 0.00000 0.00000 0.00000 0.00000 1.96465 A24 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.89292 0.00000 0.00000 -0.00000 0.00000 1.89292 A26 1.92131 0.00000 -0.00000 0.00000 0.00000 1.92131 A27 1.92236 -0.00000 0.00000 -0.00000 -0.00000 1.92236 A28 1.86223 0.00000 -0.00000 0.00000 -0.00000 1.86223 A29 1.92874 0.00000 0.00000 0.00000 0.00001 1.92875 A30 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A31 1.90502 -0.00000 -0.00001 -0.00000 -0.00001 1.90501 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91963 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.86508 0.00000 -0.00000 0.00000 0.00000 1.86508 D1 -1.50796 0.00378 -0.00000 0.00000 0.00000 -1.50796 D2 1.71491 0.00233 -0.00001 0.00001 0.00000 1.71491 D3 0.08902 -0.00075 0.00007 0.00000 0.00008 0.08909 D4 2.21646 -0.00075 0.00008 0.00000 0.00009 2.21654 D5 -2.02173 -0.00075 0.00008 0.00000 0.00008 -2.02164 D6 -3.13694 0.00075 0.00008 -0.00001 0.00007 -3.13687 D7 -1.00950 0.00075 0.00009 -0.00001 0.00008 -1.00942 D8 1.03550 0.00075 0.00008 -0.00000 0.00008 1.03558 D9 3.09362 0.00000 0.00009 0.00001 0.00010 3.09372 D10 0.98281 0.00000 0.00009 0.00000 0.00009 0.98290 D11 -1.08200 0.00000 0.00009 0.00000 0.00010 -1.08190 D12 3.13885 -0.00000 0.00001 -0.00000 0.00001 3.13885 D13 1.00559 -0.00000 0.00001 -0.00000 0.00001 1.00560 D14 -1.01277 -0.00000 0.00001 -0.00000 0.00001 -1.01276 D15 -1.05126 0.00000 0.00002 -0.00000 0.00002 -1.05124 D16 3.09868 0.00000 0.00002 -0.00000 0.00002 3.09869 D17 1.08031 0.00000 0.00002 -0.00000 0.00002 1.08033 D18 1.04155 0.00000 0.00001 -0.00000 0.00001 1.04157 D19 -1.09170 0.00000 0.00001 -0.00000 0.00001 -1.09169 D20 -3.11006 0.00000 0.00001 -0.00000 0.00001 -3.11005 D21 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D22 -1.01170 0.00000 0.00000 -0.00000 -0.00000 -1.01170 D23 1.01114 -0.00000 -0.00000 0.00000 -0.00000 1.01114 D24 -1.04534 0.00000 -0.00000 0.00000 -0.00000 -1.04534 D25 1.08416 0.00000 0.00000 -0.00000 -0.00000 1.08416 D26 3.10701 -0.00000 -0.00000 0.00000 -0.00000 3.10701 D27 1.04575 0.00000 -0.00000 0.00000 -0.00000 1.04575 D28 -3.10794 0.00000 0.00000 -0.00000 -0.00000 -3.10794 D29 -1.08509 -0.00000 -0.00000 0.00000 -0.00000 -1.08509 D30 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D31 -1.02383 -0.00000 -0.00000 -0.00000 -0.00000 -1.02383 D32 1.02491 0.00000 -0.00000 0.00000 -0.00000 1.02491 D33 1.01048 0.00000 -0.00000 0.00000 0.00000 1.01048 D34 3.13007 -0.00000 -0.00000 0.00000 -0.00000 3.13007 D35 -1.10437 0.00000 -0.00000 0.00000 -0.00000 -1.10437 D36 -1.01371 0.00000 -0.00000 0.00000 -0.00000 -1.01371 D37 1.10589 -0.00000 -0.00000 -0.00000 -0.00000 1.10589 D38 -3.12855 -0.00000 -0.00000 0.00000 -0.00000 -3.12855 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-2.302946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.204 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3812 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4384 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5213 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0984 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1012 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.939 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.1513 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 112.7283 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.0078 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2344 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.311 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.6677 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9395 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.612 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.0636 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2654 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1415 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1742 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7513 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7507 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5833 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7355 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4094 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3893 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4315 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.5029 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1585 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5663 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7029 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4566 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0828 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1431 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6977 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.5089 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.3883 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.1497 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9864 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8727 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8614 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -86.4 -DE/DX = 0.0038 ! ! D2 D(8,2,3,4) 98.257 -DE/DX = 0.0023 ! ! D3 D(1,2,8,9) 5.1003 -DE/DX = -0.0007 ! ! D4 D(1,2,8,10) 126.9938 -DE/DX = -0.0007 ! ! D5 D(1,2,8,11) -115.8363 -DE/DX = -0.0007 ! ! D6 D(3,2,8,9) -179.7336 -DE/DX = 0.0007 ! ! D7 D(3,2,8,10) -57.8401 -DE/DX = 0.0007 ! ! D8 D(3,2,8,11) 59.3298 -DE/DX = 0.0007 ! ! D9 D(2,3,4,7) 177.2515 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 56.3107 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -61.9938 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.8426 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.6162 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.0277 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2325 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.5412 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.8972 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.6767 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.5496 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.1936 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9776 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9663 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9343 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8935 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1178 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0183 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.917 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0717 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1711 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8948 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6612 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7233 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.896 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.34 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2755 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0811 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3629 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01443975 RMS(Int)= 0.00406938 Iteration 2 RMS(Cart)= 0.00015495 RMS(Int)= 0.00406760 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00406760 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406760 Iteration 1 RMS(Cart)= 0.00550693 RMS(Int)= 0.00155252 Iteration 2 RMS(Cart)= 0.00210169 RMS(Int)= 0.00172609 Iteration 3 RMS(Cart)= 0.00080242 RMS(Int)= 0.00186995 Iteration 4 RMS(Cart)= 0.00030641 RMS(Int)= 0.00193339 Iteration 5 RMS(Cart)= 0.00011701 RMS(Int)= 0.00195870 Iteration 6 RMS(Cart)= 0.00004469 RMS(Int)= 0.00196852 Iteration 7 RMS(Cart)= 0.00001707 RMS(Int)= 0.00197229 Iteration 8 RMS(Cart)= 0.00000652 RMS(Int)= 0.00197374 Iteration 9 RMS(Cart)= 0.00000249 RMS(Int)= 0.00197429 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00197450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.571574 -0.252083 3.084618 2 6 0 -0.016832 -0.356989 2.021134 3 8 0 1.297593 -0.769448 1.921726 4 6 0 2.294682 0.248175 2.120173 5 6 0 6.192157 -0.059167 2.159862 6 6 0 4.809636 0.596777 2.236468 7 6 0 3.665546 -0.406690 2.040851 8 6 0 -0.665367 -0.142728 0.673958 9 1 0 -1.694632 0.198280 0.795141 10 1 0 -0.095415 0.587206 0.087508 11 1 0 -0.648394 -1.084059 0.112990 12 1 0 2.141469 0.720718 3.099831 13 1 0 2.190701 1.024868 1.346411 14 1 0 3.762444 -0.903709 1.066696 15 1 0 3.719047 -1.194168 2.803317 16 1 0 4.695710 1.096157 3.208788 17 1 0 4.738242 1.387552 1.476180 18 1 0 6.990131 0.677838 2.302921 19 1 0 6.307253 -0.830458 2.930819 20 1 0 6.349985 -0.538072 1.185942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204053 0.000000 3 O 2.261364 1.381201 0.000000 4 C 3.065263 2.391470 1.438446 0.000000 5 C 6.829381 6.217675 4.951563 3.909776 0.000000 6 C 5.513378 4.924513 3.781545 2.541661 1.532154 7 C 4.366525 3.682766 2.398539 1.521318 2.553174 8 C 2.414961 1.510427 2.408924 3.317564 7.017160 9 H 2.589554 2.150906 3.340523 4.203906 8.008132 10 H 3.148620 2.153274 2.673076 3.155825 6.651767 11 H 3.086853 2.137408 2.675326 3.803331 7.213406 12 H 2.882217 2.642593 2.078618 1.098408 4.230820 13 H 3.504587 2.690349 2.085234 1.101259 4.224747 14 H 4.824970 3.936087 2.612393 2.142656 2.794954 15 H 4.401827 3.907616 2.611710 2.139125 2.796165 16 H 5.438515 5.072495 4.084631 2.769312 2.162030 17 H 5.785294 5.094225 4.085245 2.771983 2.162009 18 H 7.658667 7.088568 5.885995 4.718607 1.095629 19 H 6.904812 6.406695 5.110645 4.233358 1.096592 20 H 7.182948 6.423916 5.110928 4.235145 1.096713 6 7 8 9 10 6 C 0.000000 7 C 1.534325 0.000000 8 C 5.741425 4.549163 0.000000 9 H 6.673959 5.536180 1.091035 0.000000 10 H 5.355151 4.352954 1.096163 1.791509 0.000000 11 H 6.092985 4.773422 1.095937 1.790066 1.760557 12 H 2.807111 2.171474 3.809032 4.505574 3.754406 13 H 2.798979 2.169511 3.157942 4.010356 2.646263 14 H 2.171735 1.097905 4.509861 5.573849 4.250260 15 H 2.172139 1.097423 4.986259 5.939663 5.009893 16 H 1.098984 2.164224 6.058164 6.889727 5.740758 17 H 1.099300 2.165372 5.673122 6.577237 5.092466 18 H 2.183013 3.506814 7.869784 8.827711 7.424367 19 H 2.182196 2.819616 7.360966 8.345632 7.147611 20 H 2.182696 2.820344 7.045111 8.087694 6.634455 11 12 13 14 15 11 H 0.000000 12 H 4.467860 0.000000 13 H 3.745579 1.780284 0.000000 14 H 4.516368 3.065935 2.503603 0.000000 15 H 5.130743 2.498692 3.063093 1.761278 0.000000 16 H 6.549562 2.583984 3.122275 3.075550 2.522670 17 H 6.081365 3.134349 2.576499 2.523833 3.076577 18 H 8.139235 4.913902 4.906106 3.800987 3.801946 19 H 7.509028 4.448423 4.785247 3.155372 2.616745 20 H 7.101172 4.791569 4.446142 2.615966 3.157246 16 17 18 19 20 16 H 0.000000 17 H 1.757456 0.000000 18 H 2.501990 2.501639 0.000000 19 H 2.527090 3.081775 1.770744 0.000000 20 H 3.082083 2.527841 1.770837 1.769721 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4324008 0.6982299 0.6695819 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2753919694 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008736 -0.008625 -0.008955 Rot= 0.999988 0.004559 0.000397 0.001474 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315045765 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000154966 0.002517496 0.000149116 2 6 0.000235905 -0.001862225 0.001639330 3 8 -0.000118248 0.001410865 -0.005182772 4 6 0.000053210 -0.000455644 0.003347197 5 6 -0.000000294 0.000001311 -0.000006161 6 6 -0.000009418 0.000002607 0.000009695 7 6 -0.000054537 -0.000033186 -0.000050827 8 6 -0.000179651 -0.001292128 0.000120857 9 1 -0.000036937 -0.000149880 0.000065065 10 1 0.000160861 -0.000060256 0.000292710 11 1 -0.000078612 0.000066358 -0.000242659 12 1 -0.000048247 0.000007950 -0.000098157 13 1 -0.000121182 -0.000131869 -0.000051241 14 1 0.000031569 -0.000011538 0.000008436 15 1 0.000014537 -0.000003875 0.000007088 16 1 -0.000005264 -0.000004472 -0.000012874 17 1 -0.000001140 -0.000004258 0.000004902 18 1 0.000000698 -0.000001923 -0.000000306 19 1 0.000000307 0.000003687 -0.000002682 20 1 0.000001475 0.000000982 0.000003284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182772 RMS 0.000956202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003916854 RMS 0.000583774 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00148 0.00215 0.00237 0.00256 0.00320 Eigenvalues --- 0.03552 0.03671 0.04013 0.04158 0.04622 Eigenvalues --- 0.05165 0.05419 0.05470 0.05789 0.06086 Eigenvalues --- 0.06533 0.07961 0.08263 0.10728 0.11179 Eigenvalues --- 0.12724 0.13508 0.14094 0.14149 0.14506 Eigenvalues --- 0.15026 0.15510 0.15997 0.16592 0.17762 Eigenvalues --- 0.20921 0.21602 0.24094 0.25688 0.29094 Eigenvalues --- 0.29582 0.31171 0.33049 0.33990 0.34115 Eigenvalues --- 0.34270 0.34436 0.34730 0.34791 0.34837 Eigenvalues --- 0.34879 0.34989 0.35050 0.35418 0.35564 Eigenvalues --- 0.36393 0.41984 0.898021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00873948D-04 EMin= 1.47975799D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01463399 RMS(Int)= 0.00017058 Iteration 2 RMS(Cart)= 0.00022285 RMS(Int)= 0.00002323 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002323 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000237 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27533 0.00028 0.00000 0.00034 0.00034 2.27567 R2 2.61009 -0.00033 0.00000 -0.00071 -0.00071 2.60938 R3 2.85429 -0.00036 0.00000 -0.00079 -0.00079 2.85350 R4 2.71827 -0.00011 0.00000 0.00080 0.00080 2.71907 R5 2.87488 0.00000 0.00000 -0.00007 -0.00007 2.87481 R6 2.07569 -0.00008 0.00000 -0.00036 -0.00036 2.07533 R7 2.08108 -0.00005 0.00000 -0.00017 -0.00017 2.08091 R8 2.89535 0.00000 0.00000 -0.00005 -0.00005 2.89530 R9 2.07044 -0.00000 0.00000 0.00001 0.00001 2.07045 R10 2.07226 -0.00000 0.00000 -0.00000 -0.00000 2.07226 R11 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R12 2.89945 -0.00001 0.00000 0.00006 0.00006 2.89951 R13 2.07678 -0.00001 0.00000 -0.00004 -0.00004 2.07674 R14 2.07738 -0.00001 0.00000 -0.00004 -0.00004 2.07733 R15 2.07474 0.00000 0.00000 -0.00002 -0.00002 2.07471 R16 2.07383 0.00001 0.00000 0.00002 0.00002 2.07385 R17 2.06176 -0.00000 0.00000 0.00002 0.00002 2.06178 R18 2.07145 -0.00011 0.00000 0.00015 0.00015 2.07159 R19 2.07102 0.00007 0.00000 -0.00026 -0.00026 2.07076 A1 2.12709 0.00096 0.00000 0.00356 0.00343 2.13052 A2 2.18659 -0.00023 0.00000 -0.00106 -0.00118 2.18541 A3 1.96794 -0.00071 0.00000 -0.00403 -0.00415 1.96378 A4 2.02469 -0.00050 0.00000 -0.00102 -0.00102 2.02367 A5 1.88904 0.00004 0.00000 0.00025 0.00025 1.88929 A6 1.90785 0.00000 0.00000 0.00070 0.00070 1.90855 A7 1.91406 -0.00016 0.00000 -0.00256 -0.00256 1.91150 A8 1.93626 0.00005 0.00000 0.00053 0.00053 1.93678 A9 1.93055 0.00007 0.00000 0.00043 0.00043 1.93098 A10 1.88606 -0.00001 0.00000 0.00060 0.00060 1.88666 A11 1.94194 0.00000 0.00000 0.00004 0.00004 1.94198 A12 1.93979 -0.00000 0.00000 0.00003 0.00003 1.93982 A13 1.94036 0.00000 0.00000 0.00004 0.00004 1.94039 A14 1.88062 -0.00000 0.00000 -0.00004 -0.00004 1.88057 A15 1.88061 -0.00000 0.00000 -0.00004 -0.00004 1.88057 A16 1.87768 -0.00000 0.00000 -0.00003 -0.00003 1.87765 A17 1.96760 0.00001 0.00000 0.00010 0.00010 1.96769 A18 1.90955 0.00000 0.00000 0.00004 0.00004 1.90959 A19 1.90921 -0.00000 0.00000 -0.00002 -0.00002 1.90919 A20 1.90994 -0.00001 0.00000 -0.00007 -0.00007 1.90988 A21 1.91119 -0.00000 0.00000 -0.00009 -0.00009 1.91110 A22 1.85282 0.00000 0.00000 0.00004 0.00004 1.85285 A23 1.96465 -0.00004 0.00000 -0.00015 -0.00015 1.96449 A24 1.89722 0.00004 0.00000 0.00012 0.00012 1.89734 A25 1.89293 0.00002 0.00000 0.00019 0.00019 1.89312 A26 1.92131 -0.00001 0.00000 -0.00015 -0.00015 1.92117 A27 1.92236 0.00001 0.00000 -0.00004 -0.00004 1.92232 A28 1.86223 -0.00001 0.00000 0.00004 0.00004 1.86227 A29 1.92872 -0.00007 0.00000 0.00051 0.00050 1.92923 A30 1.92665 -0.00052 0.00000 -0.00266 -0.00266 1.92399 A31 1.90503 0.00046 0.00000 0.00113 0.00113 1.90616 A32 1.91964 0.00025 0.00000 0.00003 0.00003 1.91967 A33 1.91763 -0.00013 0.00000 0.00114 0.00114 1.91877 A34 1.86508 0.00001 0.00000 -0.00015 -0.00015 1.86493 D1 -1.44513 0.00392 0.00000 0.00000 0.00000 -1.44513 D2 1.75368 0.00356 0.00000 0.02778 0.02783 1.78151 D3 0.07667 -0.00021 0.00000 -0.00468 -0.00470 0.07198 D4 2.20412 -0.00029 0.00000 -0.00608 -0.00610 2.19802 D5 -2.03405 -0.00031 0.00000 -0.00714 -0.00715 -2.04121 D6 -3.12445 0.00021 0.00000 -0.03341 -0.03339 3.12534 D7 -0.99700 0.00013 0.00000 -0.03481 -0.03480 -1.03180 D8 1.04801 0.00012 0.00000 -0.03587 -0.03585 1.01216 D9 3.09372 -0.00003 0.00000 -0.01769 -0.01769 3.07602 D10 0.98290 -0.00011 0.00000 -0.01890 -0.01890 0.96400 D11 -1.08190 -0.00001 0.00000 -0.01854 -0.01854 -1.10044 D12 3.13885 -0.00007 0.00000 -0.00424 -0.00424 3.13462 D13 1.00560 -0.00006 0.00000 -0.00404 -0.00404 1.00156 D14 -1.01277 -0.00007 0.00000 -0.00426 -0.00426 -1.01702 D15 -1.05124 -0.00001 0.00000 -0.00290 -0.00290 -1.05414 D16 3.09869 0.00000 0.00000 -0.00270 -0.00270 3.09599 D17 1.08033 -0.00002 0.00000 -0.00292 -0.00292 1.07741 D18 1.04157 0.00006 0.00000 -0.00152 -0.00152 1.04005 D19 -1.09168 0.00007 0.00000 -0.00132 -0.00132 -1.09300 D20 -3.11005 0.00006 0.00000 -0.00154 -0.00154 -3.11159 D21 -3.14120 0.00000 0.00000 -0.00007 -0.00007 -3.14127 D22 -1.01170 -0.00000 0.00000 -0.00006 -0.00006 -1.01177 D23 1.01114 0.00000 0.00000 -0.00001 -0.00001 1.01114 D24 -1.04534 -0.00000 0.00000 -0.00008 -0.00008 -1.04542 D25 1.08416 -0.00000 0.00000 -0.00007 -0.00007 1.08409 D26 3.10701 0.00000 0.00000 -0.00001 -0.00001 3.10699 D27 1.04575 -0.00000 0.00000 -0.00007 -0.00007 1.04568 D28 -3.10794 -0.00000 0.00000 -0.00006 -0.00006 -3.10800 D29 -1.08509 0.00000 0.00000 -0.00001 -0.00001 -1.08510 D30 3.13976 -0.00000 0.00000 0.00024 0.00024 3.14000 D31 -1.02383 0.00001 0.00000 0.00019 0.00019 -1.02364 D32 1.02492 -0.00000 0.00000 0.00013 0.00013 1.02504 D33 1.01048 -0.00001 0.00000 0.00018 0.00018 1.01066 D34 3.13007 0.00001 0.00000 0.00013 0.00013 3.13020 D35 -1.10436 -0.00001 0.00000 0.00006 0.00006 -1.10430 D36 -1.01371 -0.00000 0.00000 0.00022 0.00022 -1.01348 D37 1.10589 0.00001 0.00000 0.00017 0.00017 1.10606 D38 -3.12855 -0.00000 0.00000 0.00011 0.00011 -3.12844 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.069782 0.001800 NO RMS Displacement 0.014681 0.001200 NO Predicted change in Energy=-5.096466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.564145 -0.254610 3.086458 2 6 0 -0.013637 -0.344947 2.019238 3 8 0 1.298774 -0.758417 1.903946 4 6 0 2.298737 0.255091 2.111831 5 6 0 6.195012 -0.064101 2.166216 6 6 0 4.814165 0.595865 2.237742 7 6 0 3.667759 -0.404153 2.037822 8 6 0 -0.677389 -0.146517 0.677529 9 1 0 -1.715539 0.163432 0.806193 10 1 0 -0.132342 0.603028 0.091996 11 1 0 -0.634708 -1.084066 0.111879 12 1 0 2.141630 0.725790 3.091548 13 1 0 2.200336 1.033121 1.338810 14 1 0 3.766993 -0.901450 1.064058 15 1 0 3.716028 -1.191755 2.800527 16 1 0 4.698062 1.095522 3.209637 17 1 0 4.747899 1.386829 1.477221 18 1 0 6.994634 0.670543 2.312215 19 1 0 6.305055 -0.835727 2.937575 20 1 0 6.355058 -0.543477 1.192892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204233 0.000000 3 O 2.263321 1.380823 0.000000 4 C 3.066886 2.390752 1.438868 0.000000 5 C 6.824174 6.216736 4.952172 3.909706 0.000000 6 C 5.510884 4.923469 3.781993 2.541526 1.532126 7 C 4.362455 3.681920 2.399066 1.521283 2.553258 8 C 2.414010 1.510008 2.404940 3.328038 7.032274 9 H 2.588450 2.150906 3.337806 4.222264 8.029836 10 H 3.144646 2.151049 2.680446 3.179771 6.692000 11 H 3.088867 2.137767 2.656295 3.794503 7.204561 12 H 2.877921 2.634673 2.079345 1.098220 4.232030 13 H 3.514951 2.695131 2.083699 1.101170 4.224445 14 H 4.823614 3.938937 2.611125 2.142706 2.794849 15 H 4.390886 3.903575 2.614337 2.139247 2.796304 16 H 5.434045 5.068738 4.086206 2.769162 2.162016 17 H 5.788072 5.095592 4.084194 2.771634 2.161955 18 H 7.654443 7.087518 5.886547 4.718495 1.095633 19 H 6.895344 6.403911 5.112457 4.233476 1.096590 20 H 7.179443 6.425149 5.110558 4.235079 1.096711 6 7 8 9 10 6 C 0.000000 7 C 1.534357 0.000000 8 C 5.756957 4.560382 0.000000 9 H 6.698759 5.551483 1.091045 0.000000 10 H 5.391865 4.386505 1.096241 1.791602 0.000000 11 H 6.085366 4.762642 1.095801 1.790676 1.760412 12 H 2.808614 2.171678 3.812516 4.518501 3.766077 13 H 2.798459 2.169725 3.179644 4.046495 2.679722 14 H 2.171648 1.097892 4.524583 5.590941 4.291057 15 H 2.172146 1.097436 4.990166 5.942712 5.036600 16 H 1.098962 2.164185 6.070395 6.912280 5.770185 17 H 1.099276 2.165316 5.694243 6.612338 5.133220 18 H 2.183018 3.506901 7.886679 8.853947 7.465099 19 H 2.182195 2.819776 7.371386 8.358890 7.183830 20 H 2.182696 2.820441 7.062470 8.110721 6.679281 11 12 13 14 15 11 H 0.000000 12 H 4.456687 0.000000 13 H 3.745039 1.780446 0.000000 14 H 4.507212 3.066012 2.504489 0.000000 15 H 5.115596 2.498080 3.063334 1.761306 0.000000 16 H 6.541035 2.585728 3.121301 3.075433 2.522578 17 H 6.077988 3.136187 2.575722 2.523708 3.076523 18 H 8.131850 4.915492 4.905535 3.800884 3.802086 19 H 7.497102 4.449287 4.785119 3.155336 2.616983 20 H 7.093493 4.792589 4.446197 2.615879 3.157409 16 17 18 19 20 16 H 0.000000 17 H 1.757444 0.000000 18 H 2.502042 2.501619 0.000000 19 H 2.527087 3.081741 1.770718 0.000000 20 H 3.082079 2.527822 1.770815 1.769697 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4545342 0.6973796 0.6687348 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2158853536 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002503 0.009772 -0.003227 Rot= 1.000000 -0.000607 -0.000011 0.000200 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315096225 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001209510 0.003927254 0.000313276 2 6 -0.001761674 -0.006115856 0.001002353 3 8 0.000485521 0.002880545 -0.004450454 4 6 0.000099606 -0.000688336 0.003127872 5 6 0.000016280 -0.000008440 0.000001112 6 6 -0.000014057 -0.000014165 -0.000001990 7 6 -0.000009713 0.000026383 0.000003601 8 6 -0.000028521 0.000031256 -0.000007600 9 1 0.000009403 -0.000002550 0.000010344 10 1 -0.000011091 -0.000005749 -0.000011930 11 1 0.000001793 -0.000002588 -0.000001719 12 1 -0.000016709 -0.000018442 0.000002145 13 1 0.000022340 -0.000016278 0.000017528 14 1 0.000008561 -0.000006499 -0.000004095 15 1 0.000000994 -0.000002962 -0.000000455 16 1 0.000000274 0.000006933 0.000001575 17 1 -0.000003770 0.000005582 -0.000001149 18 1 -0.000004093 -0.000000196 -0.000000094 19 1 -0.000001287 0.000002005 -0.000000183 20 1 -0.000003368 0.000002104 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115856 RMS 0.001272198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004917875 RMS 0.000655402 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.05D-05 DEPred=-5.10D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 1.1852D+00 2.2539D-01 Trust test= 9.90D-01 RLast= 7.51D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00214 0.00236 0.00256 0.00319 Eigenvalues --- 0.03553 0.03680 0.04013 0.04158 0.04622 Eigenvalues --- 0.05161 0.05419 0.05469 0.05797 0.06089 Eigenvalues --- 0.06534 0.07960 0.08263 0.10729 0.11185 Eigenvalues --- 0.12728 0.13534 0.14107 0.14150 0.14512 Eigenvalues --- 0.15025 0.15558 0.16014 0.16592 0.17762 Eigenvalues --- 0.20921 0.21588 0.24089 0.25691 0.29091 Eigenvalues --- 0.29581 0.31175 0.33060 0.33989 0.34115 Eigenvalues --- 0.34258 0.34436 0.34730 0.34791 0.34837 Eigenvalues --- 0.34878 0.34989 0.35050 0.35428 0.35563 Eigenvalues --- 0.36394 0.42028 0.897901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.94083332D-07 EMin= 1.48679271D-03 Quartic linear search produced a step of -0.00378. Iteration 1 RMS(Cart)= 0.00172408 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27567 0.00002 -0.00000 0.00005 0.00005 2.27572 R2 2.60938 0.00001 0.00000 -0.00017 -0.00016 2.60921 R3 2.85350 0.00003 0.00000 0.00012 0.00012 2.85362 R4 2.71907 0.00002 -0.00000 0.00004 0.00003 2.71910 R5 2.87481 -0.00001 0.00000 -0.00005 -0.00005 2.87476 R6 2.07533 -0.00000 0.00000 -0.00002 -0.00001 2.07532 R7 2.08091 -0.00003 0.00000 -0.00009 -0.00009 2.08082 R8 2.89530 0.00001 0.00000 0.00003 0.00003 2.89533 R9 2.07045 -0.00000 -0.00000 -0.00001 -0.00001 2.07044 R10 2.07226 -0.00000 0.00000 -0.00001 -0.00001 2.07225 R11 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R12 2.89951 -0.00001 -0.00000 -0.00004 -0.00004 2.89947 R13 2.07674 0.00000 0.00000 0.00001 0.00001 2.07675 R14 2.07733 0.00000 0.00000 0.00001 0.00001 2.07734 R15 2.07471 0.00001 0.00000 0.00002 0.00002 2.07474 R16 2.07385 0.00000 -0.00000 -0.00000 -0.00000 2.07385 R17 2.06178 -0.00001 -0.00000 -0.00003 -0.00003 2.06175 R18 2.07159 -0.00000 -0.00000 -0.00002 -0.00002 2.07157 R19 2.07076 0.00000 0.00000 0.00003 0.00003 2.07079 A1 2.13052 -0.00008 -0.00001 0.00018 0.00016 2.13068 A2 2.18541 0.00015 0.00000 -0.00042 -0.00042 2.18499 A3 1.96378 0.00008 0.00002 0.00024 0.00026 1.96404 A4 2.02367 0.00008 0.00000 0.00056 0.00056 2.02424 A5 1.88929 0.00001 -0.00000 0.00001 0.00001 1.88930 A6 1.90855 -0.00002 -0.00000 -0.00022 -0.00022 1.90833 A7 1.91150 0.00002 0.00001 0.00011 0.00012 1.91163 A8 1.93678 0.00001 -0.00000 -0.00001 -0.00002 1.93677 A9 1.93098 -0.00002 -0.00000 -0.00004 -0.00004 1.93094 A10 1.88666 0.00001 -0.00000 0.00015 0.00014 1.88681 A11 1.94198 -0.00000 -0.00000 -0.00001 -0.00001 1.94196 A12 1.93982 -0.00000 -0.00000 -0.00000 -0.00000 1.93982 A13 1.94039 -0.00000 -0.00000 -0.00003 -0.00003 1.94036 A14 1.88057 0.00000 0.00000 0.00001 0.00001 1.88058 A15 1.88057 0.00000 0.00000 0.00002 0.00002 1.88059 A16 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A17 1.96769 -0.00000 -0.00000 -0.00001 -0.00001 1.96768 A18 1.90959 0.00000 -0.00000 0.00001 0.00001 1.90960 A19 1.90919 0.00000 0.00000 0.00002 0.00002 1.90921 A20 1.90988 0.00000 0.00000 0.00003 0.00003 1.90991 A21 1.91110 -0.00000 0.00000 -0.00002 -0.00002 1.91108 A22 1.85285 -0.00000 -0.00000 -0.00004 -0.00004 1.85282 A23 1.96449 -0.00000 0.00000 -0.00002 -0.00002 1.96447 A24 1.89734 0.00001 -0.00000 0.00006 0.00006 1.89741 A25 1.89312 -0.00000 -0.00000 0.00001 0.00001 1.89313 A26 1.92117 -0.00000 0.00000 -0.00004 -0.00004 1.92113 A27 1.92232 0.00000 0.00000 0.00002 0.00002 1.92234 A28 1.86227 -0.00000 -0.00000 -0.00003 -0.00003 1.86224 A29 1.92923 -0.00002 -0.00000 -0.00024 -0.00024 1.92899 A30 1.92399 0.00003 0.00001 0.00028 0.00029 1.92428 A31 1.90616 -0.00000 -0.00000 -0.00001 -0.00001 1.90615 A32 1.91967 -0.00000 -0.00000 0.00006 0.00006 1.91973 A33 1.91877 0.00001 -0.00000 -0.00005 -0.00006 1.91871 A34 1.86493 -0.00001 0.00000 -0.00003 -0.00003 1.86491 D1 -1.44513 0.00492 -0.00000 0.00000 0.00000 -1.44513 D2 1.78151 0.00303 -0.00011 0.00012 0.00001 1.78152 D3 0.07198 -0.00098 0.00002 0.00065 0.00067 0.07265 D4 2.19802 -0.00097 0.00002 0.00075 0.00077 2.19880 D5 -2.04121 -0.00097 0.00003 0.00087 0.00090 -2.04030 D6 3.12534 0.00097 0.00013 0.00057 0.00070 3.12604 D7 -1.03180 0.00097 0.00013 0.00067 0.00080 -1.03100 D8 1.01216 0.00098 0.00014 0.00079 0.00093 1.01309 D9 3.07602 -0.00001 0.00007 -0.00277 -0.00270 3.07333 D10 0.96400 -0.00001 0.00007 -0.00262 -0.00255 0.96145 D11 -1.10044 -0.00001 0.00007 -0.00274 -0.00267 -1.10311 D12 3.13462 0.00001 0.00002 -0.00019 -0.00017 3.13444 D13 1.00156 0.00001 0.00002 -0.00017 -0.00015 1.00141 D14 -1.01702 0.00001 0.00002 -0.00018 -0.00016 -1.01718 D15 -1.05414 -0.00001 0.00001 -0.00046 -0.00045 -1.05459 D16 3.09599 -0.00001 0.00001 -0.00044 -0.00043 3.09557 D17 1.07741 -0.00001 0.00001 -0.00045 -0.00043 1.07697 D18 1.04005 -0.00001 0.00001 -0.00031 -0.00031 1.03974 D19 -1.09300 -0.00000 0.00000 -0.00029 -0.00029 -1.09329 D20 -3.11159 -0.00001 0.00001 -0.00030 -0.00029 -3.11188 D21 -3.14127 -0.00000 0.00000 -0.00004 -0.00004 -3.14131 D22 -1.01177 0.00000 0.00000 0.00000 0.00000 -1.01176 D23 1.01114 -0.00000 0.00000 -0.00003 -0.00003 1.01111 D24 -1.04542 -0.00000 0.00000 -0.00004 -0.00004 -1.04545 D25 1.08409 0.00000 0.00000 0.00000 0.00000 1.08409 D26 3.10699 0.00000 0.00000 -0.00002 -0.00002 3.10697 D27 1.04568 -0.00000 0.00000 -0.00003 -0.00003 1.04564 D28 -3.10800 0.00000 0.00000 0.00001 0.00001 -3.10800 D29 -1.08510 0.00000 0.00000 -0.00002 -0.00002 -1.08512 D30 3.14000 -0.00000 -0.00000 -0.00008 -0.00008 3.13992 D31 -1.02364 0.00000 -0.00000 -0.00004 -0.00004 -1.02368 D32 1.02504 -0.00000 -0.00000 -0.00008 -0.00008 1.02496 D33 1.01066 -0.00000 -0.00000 -0.00010 -0.00011 1.01055 D34 3.13020 0.00000 -0.00000 -0.00007 -0.00007 3.13013 D35 -1.10430 -0.00000 -0.00000 -0.00011 -0.00011 -1.10441 D36 -1.01348 -0.00000 -0.00000 -0.00007 -0.00007 -1.01355 D37 1.10606 0.00000 -0.00000 -0.00003 -0.00003 1.10603 D38 -3.12844 -0.00000 -0.00000 -0.00008 -0.00008 -3.12852 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005546 0.001800 NO RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-1.032386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.562960 -0.257545 3.086774 2 6 0 -0.013255 -0.345946 2.018952 3 8 0 1.299299 -0.758143 1.901777 4 6 0 2.299229 0.255350 2.110014 5 6 0 6.195392 -0.064201 2.167501 6 6 0 4.814542 0.595960 2.237533 7 6 0 3.668215 -0.404068 2.037382 8 6 0 -0.678854 -0.146023 0.678307 9 1 0 -1.716853 0.163544 0.808983 10 1 0 -0.134886 0.604223 0.092688 11 1 0 -0.636935 -1.082963 0.111563 12 1 0 2.141304 0.726248 3.089496 13 1 0 2.201625 1.033103 1.336680 14 1 0 3.768170 -0.901963 1.063985 15 1 0 3.715856 -1.191232 2.800577 16 1 0 4.697746 1.096304 3.208999 17 1 0 4.748919 1.386435 1.476438 18 1 0 6.994964 0.670471 2.313598 19 1 0 6.304770 -0.835307 2.939470 20 1 0 6.356096 -0.544247 1.194618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204258 0.000000 3 O 2.263366 1.380737 0.000000 4 C 3.067451 2.391116 1.438885 0.000000 5 C 6.823326 6.216812 4.952160 3.909668 0.000000 6 C 5.510646 4.923677 3.781965 2.541471 1.532144 7 C 4.361827 3.681975 2.399066 1.521259 2.553246 8 C 2.413831 1.510072 2.405131 3.328643 7.034177 9 H 2.587879 2.150779 3.337795 4.222561 8.031255 10 H 3.144908 2.151303 2.680621 3.180603 6.695078 11 H 3.088474 2.137827 2.656949 3.795517 7.207319 12 H 2.877655 2.633968 2.079198 1.098212 4.232082 13 H 3.517320 2.696844 2.083768 1.101124 4.224277 14 H 4.823447 3.939580 2.611111 2.142740 2.794817 15 H 4.388844 3.902783 2.614413 2.139231 2.796262 16 H 5.433496 5.068514 4.086226 2.769089 2.162044 17 H 5.788948 5.096446 4.084116 2.771597 2.161990 18 H 7.653838 7.087669 5.886522 4.718442 1.095629 19 H 6.893564 6.403457 5.112485 4.233424 1.096587 20 H 7.178844 6.425534 5.110482 4.235029 1.096709 6 7 8 9 10 6 C 0.000000 7 C 1.534335 0.000000 8 C 5.758396 4.561872 0.000000 9 H 6.699765 5.552486 1.091031 0.000000 10 H 5.394189 4.388857 1.096230 1.791618 0.000000 11 H 6.087457 4.764871 1.095816 1.790642 1.760399 12 H 2.808740 2.171639 3.811558 4.516940 3.765208 13 H 2.798208 2.169639 3.181345 4.048341 2.681555 14 H 2.171609 1.097904 4.527274 5.593371 4.294864 15 H 2.172139 1.097435 4.990989 5.942743 5.038307 16 H 1.098968 2.164194 6.070882 6.912105 5.771297 17 H 1.099283 2.165290 5.696153 6.614163 5.135968 18 H 2.183020 3.506878 7.888493 8.855314 7.468039 19 H 2.182205 2.819778 7.372853 8.359611 7.186486 20 H 2.182689 2.820391 7.065103 8.113087 6.683269 11 12 13 14 15 11 H 0.000000 12 H 4.456449 0.000000 13 H 3.746474 1.780496 0.000000 14 H 4.510523 3.066017 2.504577 0.000000 15 H 5.117549 2.497883 3.063260 1.761297 0.000000 16 H 6.542334 2.585850 3.120928 3.075430 2.522645 17 H 6.080150 3.136473 2.575477 2.523639 3.076513 18 H 8.134456 4.915603 4.905300 3.800827 3.802057 19 H 7.499710 4.449203 4.784944 3.155349 2.616954 20 H 7.096880 4.792619 4.446105 2.615796 3.157303 16 17 18 19 20 16 H 0.000000 17 H 1.757430 0.000000 18 H 2.502056 2.501632 0.000000 19 H 2.527111 3.081764 1.770720 0.000000 20 H 3.082087 2.527840 1.770822 1.769705 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4566813 0.6972648 0.6686500 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2058455188 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000244 0.001274 -0.000151 Rot= 1.000000 -0.000350 -0.000021 -0.000094 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315096329 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001258415 0.003907546 0.000324451 2 6 -0.001816299 -0.006038599 0.000973043 3 8 0.000495068 0.002845991 -0.004466296 4 6 0.000065940 -0.000713171 0.003167804 5 6 0.000004297 -0.000000698 -0.000000067 6 6 -0.000002359 -0.000003716 -0.000000837 7 6 -0.000001643 0.000006166 0.000003196 8 6 -0.000002982 -0.000001360 -0.000000993 9 1 0.000000248 -0.000001466 0.000000849 10 1 -0.000000750 -0.000000897 -0.000000324 11 1 0.000001682 0.000000715 -0.000000769 12 1 -0.000000637 -0.000001847 0.000000055 13 1 -0.000001351 -0.000002178 0.000000790 14 1 0.000001711 -0.000001024 -0.000000523 15 1 0.000001010 -0.000001747 -0.000000050 16 1 0.000001022 0.000001970 0.000000444 17 1 0.000000086 0.000002124 -0.000000403 18 1 -0.000001303 0.000000330 -0.000000247 19 1 -0.000001136 0.000000936 0.000000123 20 1 -0.000001019 0.000000924 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038599 RMS 0.001268259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004917503 RMS 0.000655133 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-07 DEPred=-1.03D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.16D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00149 0.00216 0.00237 0.00256 0.00322 Eigenvalues --- 0.03554 0.03681 0.04012 0.04155 0.04622 Eigenvalues --- 0.05160 0.05419 0.05470 0.05795 0.06096 Eigenvalues --- 0.06506 0.07951 0.08250 0.10745 0.11178 Eigenvalues --- 0.12707 0.13305 0.14115 0.14187 0.14469 Eigenvalues --- 0.15023 0.15533 0.16006 0.16593 0.17758 Eigenvalues --- 0.20874 0.21718 0.23989 0.25772 0.29112 Eigenvalues --- 0.29586 0.31196 0.33042 0.33996 0.34166 Eigenvalues --- 0.34230 0.34453 0.34732 0.34795 0.34837 Eigenvalues --- 0.34875 0.34992 0.35044 0.35476 0.35565 Eigenvalues --- 0.36384 0.41686 0.897761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.01285289D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97657 0.02343 Iteration 1 RMS(Cart)= 0.00026666 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27572 0.00000 -0.00000 0.00000 0.00000 2.27572 R2 2.60921 0.00001 0.00000 0.00001 0.00001 2.60922 R3 2.85362 0.00000 -0.00000 0.00001 0.00000 2.85363 R4 2.71910 0.00000 -0.00000 0.00000 0.00000 2.71910 R5 2.87476 -0.00000 0.00000 -0.00001 -0.00001 2.87476 R6 2.07532 -0.00000 0.00000 -0.00000 -0.00000 2.07532 R7 2.08082 -0.00000 0.00000 -0.00001 -0.00001 2.08081 R8 2.89533 0.00000 -0.00000 0.00001 0.00001 2.89534 R9 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R10 2.07225 -0.00000 0.00000 -0.00000 -0.00000 2.07225 R11 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R12 2.89947 -0.00000 0.00000 -0.00000 -0.00000 2.89947 R13 2.07675 0.00000 -0.00000 0.00000 0.00000 2.07675 R14 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07735 R15 2.07474 0.00000 -0.00000 0.00000 0.00000 2.07474 R16 2.07385 0.00000 0.00000 0.00000 0.00000 2.07386 R17 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R18 2.07157 -0.00000 0.00000 0.00000 0.00001 2.07158 R19 2.07079 -0.00000 -0.00000 -0.00001 -0.00001 2.07078 A1 2.13068 -0.00012 -0.00000 -0.00001 -0.00002 2.13067 A2 2.18499 0.00023 0.00001 -0.00001 0.00000 2.18499 A3 1.96404 0.00005 -0.00001 0.00002 0.00001 1.96405 A4 2.02424 0.00000 -0.00001 0.00005 0.00004 2.02428 A5 1.88930 0.00001 -0.00000 0.00003 0.00003 1.88933 A6 1.90833 -0.00000 0.00001 -0.00002 -0.00001 1.90832 A7 1.91163 -0.00000 -0.00000 -0.00002 -0.00002 1.91161 A8 1.93677 -0.00000 0.00000 -0.00002 -0.00002 1.93675 A9 1.93094 -0.00000 0.00000 0.00001 0.00001 1.93094 A10 1.88681 0.00000 -0.00000 0.00001 0.00001 1.88682 A11 1.94196 -0.00000 0.00000 -0.00001 -0.00000 1.94196 A12 1.93982 -0.00000 0.00000 -0.00001 -0.00001 1.93981 A13 1.94036 -0.00000 0.00000 -0.00001 -0.00001 1.94035 A14 1.88058 0.00000 -0.00000 0.00001 0.00001 1.88059 A15 1.88059 0.00000 -0.00000 0.00001 0.00001 1.88060 A16 1.87767 0.00000 -0.00000 0.00001 0.00001 1.87768 A17 1.96768 -0.00000 0.00000 -0.00000 -0.00000 1.96768 A18 1.90960 -0.00000 -0.00000 -0.00000 -0.00000 1.90960 A19 1.90921 0.00000 -0.00000 -0.00000 -0.00000 1.90921 A20 1.90991 0.00000 -0.00000 0.00002 0.00002 1.90992 A21 1.91108 0.00000 0.00000 0.00000 0.00000 1.91109 A22 1.85282 -0.00000 0.00000 -0.00001 -0.00001 1.85281 A23 1.96447 0.00000 0.00000 0.00000 0.00000 1.96447 A24 1.89741 0.00000 -0.00000 0.00001 0.00001 1.89742 A25 1.89313 0.00000 -0.00000 0.00001 0.00001 1.89314 A26 1.92113 -0.00000 0.00000 -0.00002 -0.00002 1.92111 A27 1.92234 -0.00000 -0.00000 0.00000 0.00000 1.92234 A28 1.86224 -0.00000 0.00000 -0.00001 -0.00001 1.86223 A29 1.92899 -0.00000 0.00001 -0.00002 -0.00001 1.92898 A30 1.92428 0.00000 -0.00001 -0.00001 -0.00002 1.92426 A31 1.90615 0.00000 0.00000 0.00003 0.00003 1.90617 A32 1.91973 0.00000 -0.00000 -0.00002 -0.00002 1.91970 A33 1.91871 0.00000 0.00000 0.00004 0.00004 1.91875 A34 1.86491 -0.00000 0.00000 -0.00001 -0.00001 1.86490 D1 -1.44513 0.00492 -0.00000 0.00000 0.00000 -1.44513 D2 1.78152 0.00303 -0.00000 0.00004 0.00003 1.78156 D3 0.07265 -0.00097 -0.00002 -0.00049 -0.00050 0.07215 D4 2.19880 -0.00097 -0.00002 -0.00054 -0.00055 2.19824 D5 -2.04030 -0.00097 -0.00002 -0.00054 -0.00056 -2.04087 D6 3.12604 0.00097 -0.00002 -0.00052 -0.00054 3.12550 D7 -1.03100 0.00097 -0.00002 -0.00057 -0.00059 -1.03159 D8 1.01309 0.00097 -0.00002 -0.00057 -0.00060 1.01249 D9 3.07333 -0.00000 0.00006 -0.00031 -0.00024 3.07308 D10 0.96145 -0.00000 0.00006 -0.00029 -0.00023 0.96121 D11 -1.10311 0.00000 0.00006 -0.00029 -0.00023 -1.10334 D12 3.13444 -0.00000 0.00000 -0.00007 -0.00007 3.13437 D13 1.00141 0.00000 0.00000 -0.00006 -0.00006 1.00135 D14 -1.01718 0.00000 0.00000 -0.00006 -0.00005 -1.01724 D15 -1.05459 -0.00000 0.00001 -0.00009 -0.00007 -1.05466 D16 3.09557 0.00000 0.00001 -0.00007 -0.00006 3.09550 D17 1.07697 -0.00000 0.00001 -0.00007 -0.00006 1.07691 D18 1.03974 -0.00000 0.00001 -0.00008 -0.00007 1.03967 D19 -1.09329 0.00000 0.00001 -0.00006 -0.00006 -1.09335 D20 -3.11188 -0.00000 0.00001 -0.00006 -0.00005 -3.11194 D21 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D22 -1.01176 0.00000 -0.00000 0.00001 0.00001 -1.01175 D23 1.01111 -0.00000 0.00000 -0.00001 -0.00000 1.01111 D24 -1.04545 -0.00000 0.00000 -0.00000 -0.00000 -1.04546 D25 1.08409 0.00000 -0.00000 0.00001 0.00001 1.08410 D26 3.10697 -0.00000 0.00000 -0.00000 -0.00000 3.10696 D27 1.04564 -0.00000 0.00000 -0.00000 -0.00000 1.04564 D28 -3.10800 0.00000 -0.00000 0.00001 0.00001 -3.10798 D29 -1.08512 -0.00000 0.00000 -0.00000 -0.00000 -1.08512 D30 3.13992 0.00000 0.00000 0.00002 0.00002 3.13995 D31 -1.02368 0.00000 0.00000 0.00003 0.00003 -1.02366 D32 1.02496 -0.00000 0.00000 0.00000 0.00000 1.02496 D33 1.01055 0.00000 0.00000 0.00002 0.00002 1.01057 D34 3.13013 0.00000 0.00000 0.00002 0.00002 3.13015 D35 -1.10441 -0.00000 0.00000 -0.00000 -0.00000 -1.10441 D36 -1.01355 0.00000 0.00000 0.00002 0.00002 -1.01353 D37 1.10603 0.00000 0.00000 0.00002 0.00002 1.10605 D38 -3.12852 -0.00000 0.00000 -0.00000 0.00000 -3.12852 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-8.961516D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2043 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3807 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4389 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5213 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0982 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1011 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0974 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.0792 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.1909 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 112.5313 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9802 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2489 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3393 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.5281 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9686 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6346 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.106 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2663 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1433 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1746 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7496 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7498 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5825 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.74 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.412 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3896 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4297 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.497 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1586 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5558 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7134 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4683 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0725 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1418 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6985 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.5227 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.2528 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.2143 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9923 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9342 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8514 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -82.8 -DE/DX = 0.0049 ! ! D2 D(8,2,3,4) 102.0737 -DE/DX = 0.003 ! ! D3 D(1,2,8,9) 4.1624 -DE/DX = -0.001 ! ! D4 D(1,2,8,10) 125.9817 -DE/DX = -0.001 ! ! D5 D(1,2,8,11) -116.9008 -DE/DX = -0.001 ! ! D6 D(3,2,8,9) 179.1089 -DE/DX = 0.001 ! ! D7 D(3,2,8,10) -59.0718 -DE/DX = 0.001 ! ! D8 D(3,2,8,11) 58.0456 -DE/DX = 0.001 ! ! D9 D(2,3,4,7) 176.0886 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 55.0869 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -63.2034 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.5903 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.3765 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.2803 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.4234 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.3628 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.706 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.5729 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.6409 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.2977 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9838 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9699 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9324 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1139 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0162 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.911 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0751 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1728 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9043 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6527 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7258 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9004 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3434 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2781 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0724 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3706 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01439170 RMS(Int)= 0.00406806 Iteration 2 RMS(Cart)= 0.00015544 RMS(Int)= 0.00406631 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00406631 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406631 Iteration 1 RMS(Cart)= 0.00548488 RMS(Int)= 0.00155107 Iteration 2 RMS(Cart)= 0.00209205 RMS(Int)= 0.00172444 Iteration 3 RMS(Cart)= 0.00079829 RMS(Int)= 0.00186804 Iteration 4 RMS(Cart)= 0.00030466 RMS(Int)= 0.00193133 Iteration 5 RMS(Cart)= 0.00011628 RMS(Int)= 0.00195657 Iteration 6 RMS(Cart)= 0.00004438 RMS(Int)= 0.00196636 Iteration 7 RMS(Cart)= 0.00001694 RMS(Int)= 0.00197011 Iteration 8 RMS(Cart)= 0.00000647 RMS(Int)= 0.00197155 Iteration 9 RMS(Cart)= 0.00000247 RMS(Int)= 0.00197210 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00197231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.540574 -0.202631 3.084194 2 6 0 -0.011005 -0.334993 2.010682 3 8 0 1.300955 -0.747406 1.887691 4 6 0 2.302451 0.260856 2.113146 5 6 0 6.198016 -0.066225 2.168672 6 6 0 4.818225 0.595082 2.248221 7 6 0 3.670378 -0.399643 2.031034 8 6 0 -0.692123 -0.163459 0.673878 9 1 0 -1.725626 0.158673 0.809758 10 1 0 -0.149288 0.566699 0.062324 11 1 0 -0.665626 -1.114924 0.130844 12 1 0 2.144472 0.716114 3.099994 13 1 0 2.206842 1.051183 1.352405 14 1 0 3.770337 -0.881960 1.049813 15 1 0 3.716045 -1.199100 2.781481 16 1 0 4.701472 1.079909 3.227540 17 1 0 4.754580 1.397848 1.499913 18 1 0 6.998703 0.664640 2.327247 19 1 0 6.305434 -0.849868 2.928203 20 1 0 6.358713 -0.530796 1.188294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204322 0.000000 3 O 2.262660 1.380743 0.000000 4 C 3.039827 2.391153 1.438894 0.000000 5 C 6.801866 6.216843 4.952188 3.909666 0.000000 6 C 5.481964 4.923711 3.781989 2.541470 1.532148 7 C 4.345122 3.682007 2.399094 1.521258 2.553246 8 C 2.415394 1.510096 2.405555 3.349479 7.051090 9 H 2.589970 2.150778 3.338130 4.234934 8.042470 10 H 3.142717 2.151341 2.676199 3.210986 6.717556 11 H 3.093573 2.137899 2.662522 3.825150 7.236165 12 H 2.837925 2.633915 2.079204 1.098220 4.232096 13 H 3.481299 2.696972 2.083767 1.101129 4.224259 14 H 4.814992 3.939669 2.611128 2.142754 2.794798 15 H 4.382167 3.902783 2.614488 2.139250 2.796269 16 H 5.398565 5.068543 4.086293 2.769119 2.162053 17 H 5.754141 5.096511 4.084117 2.771595 2.162003 18 H 7.626653 7.087700 5.886546 4.718439 1.095632 19 H 6.878305 6.403464 5.112531 4.233427 1.096596 20 H 7.162562 6.425571 5.110478 4.235011 1.096717 6 7 8 9 10 6 C 0.000000 7 C 1.534340 0.000000 8 C 5.780820 4.574830 0.000000 9 H 6.714284 5.560584 1.091037 0.000000 10 H 5.427258 4.404484 1.096266 1.791643 0.000000 11 H 6.122093 4.787826 1.095843 1.790691 1.760442 12 H 2.808758 2.171631 3.834835 4.531399 3.809343 13 H 2.798184 2.169648 3.215549 4.068826 2.729538 14 H 2.171613 1.097915 4.535539 5.598763 4.293856 15 H 2.172155 1.097446 4.994646 5.945000 5.045063 16 H 1.098979 2.164221 6.095738 6.928342 5.814795 17 H 1.099295 2.165307 5.725957 6.633621 5.177392 18 H 2.183018 3.506877 7.910005 8.869763 7.498883 19 H 2.182212 2.819776 7.383695 8.366773 7.203010 20 H 2.182693 2.820382 7.079113 8.122511 6.695250 11 12 13 14 15 11 H 0.000000 12 H 4.479420 0.000000 13 H 3.799382 1.780514 0.000000 14 H 4.536137 3.066027 2.504620 0.000000 15 H 5.121719 2.497867 3.063287 1.761307 0.000000 16 H 6.573625 2.585897 3.120919 3.075457 2.522680 17 H 6.129192 3.136509 2.575442 2.523658 3.076542 18 H 8.169025 4.915623 4.905269 3.800810 3.802066 19 H 7.516059 4.449205 4.784934 3.155329 2.616950 20 H 7.127464 4.792620 4.446080 2.615757 3.157304 16 17 18 19 20 16 H 0.000000 17 H 1.757442 0.000000 18 H 2.502049 2.501633 0.000000 19 H 2.527121 3.081784 1.770736 0.000000 20 H 3.082100 2.527849 1.770838 1.769725 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4639388 0.6977192 0.6687463 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2370453513 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008949 -0.008471 -0.009608 Rot= 0.999988 0.004586 0.000429 0.001494 Ang= 0.55 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315601767 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000415483 0.003413908 0.000124883 2 6 -0.000067422 -0.003348685 0.001932509 3 8 -0.000164871 0.002270422 -0.006186478 4 6 0.000126093 -0.000705145 0.004057716 5 6 0.000000625 0.000001639 -0.000006106 6 6 -0.000010193 -0.000002101 0.000010273 7 6 -0.000060281 -0.000031392 -0.000052381 8 6 -0.000154514 -0.001280883 0.000142033 9 1 -0.000026461 -0.000150286 0.000073461 10 1 0.000145917 -0.000054020 0.000290972 11 1 -0.000088602 0.000056518 -0.000237676 12 1 -0.000045082 0.000001058 -0.000115536 13 1 -0.000119996 -0.000145682 -0.000040798 14 1 0.000035404 -0.000013986 0.000007751 15 1 0.000018587 -0.000007305 0.000006912 16 1 -0.000005522 -0.000003628 -0.000012872 17 1 -0.000001097 -0.000003427 0.000004949 18 1 0.000000591 -0.000001978 -0.000000448 19 1 0.000000059 0.000003911 -0.000002551 20 1 0.000001281 0.000001062 0.000003386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186478 RMS 0.001219158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035081 RMS 0.000720446 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.00216 0.00237 0.00256 0.00322 Eigenvalues --- 0.03554 0.03683 0.04012 0.04155 0.04622 Eigenvalues --- 0.05160 0.05419 0.05470 0.05795 0.06095 Eigenvalues --- 0.06506 0.07951 0.08250 0.10745 0.11178 Eigenvalues --- 0.12706 0.13301 0.14115 0.14186 0.14469 Eigenvalues --- 0.15023 0.15535 0.16006 0.16593 0.17758 Eigenvalues --- 0.20874 0.21731 0.23989 0.25785 0.29114 Eigenvalues --- 0.29586 0.31195 0.33042 0.33997 0.34173 Eigenvalues --- 0.34238 0.34455 0.34732 0.34796 0.34837 Eigenvalues --- 0.34875 0.34992 0.35044 0.35497 0.35565 Eigenvalues --- 0.36384 0.41689 0.897761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02035471D-04 EMin= 1.49095416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01634018 RMS(Int)= 0.00019528 Iteration 2 RMS(Cart)= 0.00026433 RMS(Int)= 0.00002394 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002394 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000270 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27584 0.00030 0.00000 0.00047 0.00047 2.27631 R2 2.60923 -0.00041 0.00000 -0.00123 -0.00123 2.60800 R3 2.85367 -0.00034 0.00000 -0.00060 -0.00060 2.85306 R4 2.71912 -0.00007 0.00000 0.00091 0.00091 2.72003 R5 2.87476 0.00001 0.00000 -0.00012 -0.00012 2.87464 R6 2.07534 -0.00010 0.00000 -0.00043 -0.00043 2.07490 R7 2.08083 -0.00007 0.00000 -0.00035 -0.00035 2.08049 R8 2.89534 0.00000 0.00000 -0.00003 -0.00003 2.89531 R9 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R10 2.07227 -0.00000 0.00000 -0.00001 -0.00001 2.07226 R11 2.07250 -0.00000 0.00000 -0.00001 -0.00001 2.07249 R12 2.89948 -0.00002 0.00000 0.00002 0.00002 2.89950 R13 2.07677 -0.00001 0.00000 -0.00003 -0.00003 2.07674 R14 2.07737 -0.00001 0.00000 -0.00003 -0.00003 2.07734 R15 2.07476 0.00000 0.00000 0.00001 0.00001 2.07476 R16 2.07387 0.00001 0.00000 0.00003 0.00003 2.07390 R17 2.06176 -0.00001 0.00000 -0.00002 -0.00002 2.06174 R18 2.07164 -0.00013 0.00000 0.00008 0.00008 2.07172 R19 2.07084 0.00007 0.00000 -0.00022 -0.00022 2.07063 A1 2.12945 0.00094 0.00000 0.00359 0.00346 2.13291 A2 2.18741 -0.00021 0.00000 -0.00157 -0.00169 2.18572 A3 1.96454 -0.00069 0.00000 -0.00367 -0.00379 1.96075 A4 2.02427 -0.00041 0.00000 0.00033 0.00033 2.02460 A5 1.88932 0.00003 0.00000 0.00023 0.00023 1.88956 A6 1.90832 0.00001 0.00000 0.00040 0.00040 1.90872 A7 1.91161 -0.00016 0.00000 -0.00246 -0.00246 1.90915 A8 1.93675 0.00005 0.00000 0.00053 0.00053 1.93728 A9 1.93095 0.00007 0.00000 0.00044 0.00044 1.93139 A10 1.88682 -0.00001 0.00000 0.00080 0.00080 1.88761 A11 1.94195 0.00000 0.00000 0.00002 0.00002 1.94197 A12 1.93981 -0.00000 0.00000 0.00002 0.00002 1.93983 A13 1.94035 0.00000 0.00000 0.00001 0.00001 1.94036 A14 1.88059 -0.00000 0.00000 -0.00003 -0.00003 1.88057 A15 1.88060 -0.00000 0.00000 -0.00002 -0.00002 1.88058 A16 1.87768 -0.00000 0.00000 -0.00001 -0.00001 1.87767 A17 1.96767 0.00001 0.00000 0.00009 0.00009 1.96776 A18 1.90960 0.00000 0.00000 0.00005 0.00005 1.90964 A19 1.90921 -0.00000 0.00000 0.00000 0.00000 1.90921 A20 1.90993 -0.00001 0.00000 -0.00002 -0.00002 1.90990 A21 1.91109 -0.00000 0.00000 -0.00010 -0.00010 1.91098 A22 1.85281 0.00000 0.00000 -0.00002 -0.00002 1.85279 A23 1.96447 -0.00005 0.00000 -0.00019 -0.00019 1.96427 A24 1.89742 0.00004 0.00000 0.00023 0.00023 1.89765 A25 1.89314 0.00002 0.00000 0.00025 0.00025 1.89339 A26 1.92112 -0.00001 0.00000 -0.00022 -0.00022 1.92090 A27 1.92234 0.00000 0.00000 -0.00004 -0.00004 1.92231 A28 1.86223 -0.00001 0.00000 -0.00001 -0.00001 1.86221 A29 1.92895 -0.00008 0.00000 0.00007 0.00007 1.92902 A30 1.92426 -0.00050 0.00000 -0.00207 -0.00207 1.92219 A31 1.90619 0.00046 0.00000 0.00106 0.00106 1.90725 A32 1.91971 0.00024 0.00000 0.00003 0.00003 1.91974 A33 1.91875 -0.00012 0.00000 0.00101 0.00101 1.91976 A34 1.86490 0.00001 0.00000 -0.00009 -0.00009 1.86481 D1 -1.38230 0.00504 0.00000 0.00000 0.00000 -1.38230 D2 1.82029 0.00426 0.00000 0.02812 0.02817 1.84846 D3 0.05973 -0.00043 0.00000 -0.00364 -0.00366 0.05606 D4 2.18582 -0.00051 0.00000 -0.00494 -0.00496 2.18086 D5 -2.05327 -0.00052 0.00000 -0.00563 -0.00565 -2.05892 D6 3.13792 0.00043 0.00000 -0.03266 -0.03264 3.10528 D7 -1.01917 0.00034 0.00000 -0.03396 -0.03394 -1.05311 D8 1.02492 0.00034 0.00000 -0.03464 -0.03462 0.99029 D9 3.07308 -0.00003 0.00000 -0.02059 -0.02059 3.05249 D10 0.96122 -0.00011 0.00000 -0.02161 -0.02161 0.93961 D11 -1.10334 -0.00001 0.00000 -0.02137 -0.02137 -1.12470 D12 3.13437 -0.00006 0.00000 -0.00423 -0.00423 3.13015 D13 1.00135 -0.00006 0.00000 -0.00399 -0.00399 0.99737 D14 -1.01724 -0.00007 0.00000 -0.00423 -0.00423 -1.02146 D15 -1.05466 -0.00001 0.00000 -0.00327 -0.00327 -1.05793 D16 3.09550 0.00000 0.00000 -0.00303 -0.00303 3.09247 D17 1.07691 -0.00002 0.00000 -0.00327 -0.00327 1.07364 D18 1.03968 0.00007 0.00000 -0.00163 -0.00163 1.03805 D19 -1.09335 0.00007 0.00000 -0.00139 -0.00139 -1.09473 D20 -3.11194 0.00006 0.00000 -0.00163 -0.00163 -3.11356 D21 -3.14131 0.00000 0.00000 -0.00016 -0.00016 -3.14147 D22 -1.01175 0.00000 0.00000 -0.00010 -0.00010 -1.01185 D23 1.01111 0.00000 0.00000 -0.00009 -0.00009 1.01102 D24 -1.04546 -0.00000 0.00000 -0.00016 -0.00016 -1.04562 D25 1.08410 -0.00000 0.00000 -0.00010 -0.00010 1.08400 D26 3.10696 -0.00000 0.00000 -0.00009 -0.00009 3.10687 D27 1.04564 -0.00000 0.00000 -0.00015 -0.00015 1.04549 D28 -3.10798 -0.00000 0.00000 -0.00009 -0.00009 -3.10807 D29 -1.08512 -0.00000 0.00000 -0.00008 -0.00008 -1.08520 D30 3.13995 -0.00000 0.00000 0.00016 0.00016 3.14011 D31 -1.02366 0.00001 0.00000 0.00017 0.00017 -1.02349 D32 1.02496 -0.00000 0.00000 0.00000 0.00000 1.02497 D33 1.01058 -0.00001 0.00000 0.00006 0.00006 1.01063 D34 3.13015 0.00001 0.00000 0.00007 0.00007 3.13022 D35 -1.10441 -0.00001 0.00000 -0.00010 -0.00010 -1.10451 D36 -1.01353 -0.00000 0.00000 0.00015 0.00015 -1.01338 D37 1.10605 0.00001 0.00000 0.00016 0.00016 1.10621 D38 -3.12852 -0.00000 0.00000 -0.00001 -0.00001 -3.12852 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.077951 0.001800 NO RMS Displacement 0.016368 0.001200 NO Predicted change in Energy=-5.164950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.532130 -0.208908 3.086055 2 6 0 -0.007433 -0.323796 2.007872 3 8 0 1.302639 -0.734449 1.867397 4 6 0 2.307205 0.269178 2.102746 5 6 0 6.201148 -0.071812 2.176531 6 6 0 4.823310 0.594283 2.249452 7 6 0 3.672954 -0.396463 2.027355 8 6 0 -0.705592 -0.167464 0.678376 9 1 0 -1.747309 0.121772 0.825024 10 1 0 -0.190537 0.583292 0.067661 11 1 0 -0.653367 -1.113994 0.128856 12 1 0 2.144497 0.722742 3.089350 13 1 0 2.218287 1.060556 1.342551 14 1 0 3.776016 -0.879522 1.046816 15 1 0 3.712365 -1.195776 2.778334 16 1 0 4.703689 1.079961 3.227988 17 1 0 4.765868 1.396912 1.500515 18 1 0 7.003635 0.656357 2.338367 19 1 0 6.302429 -0.855411 2.936944 20 1 0 6.364710 -0.537457 1.197142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204569 0.000000 3 O 2.264443 1.380093 0.000000 4 C 3.042579 2.391269 1.439377 0.000000 5 C 6.795812 6.215981 4.952780 3.909541 0.000000 6 C 5.479577 4.923140 3.782409 2.541260 1.532134 7 C 4.340364 3.681156 2.399627 1.521194 2.553315 8 C 2.414276 1.509777 2.401715 3.361016 7.068003 9 H 2.588102 2.150542 3.334943 4.253633 8.064863 10 H 3.139262 2.149594 2.684226 3.237121 6.762406 11 H 3.094981 2.138304 2.644341 3.817642 7.229349 12 H 2.834134 2.625955 2.079735 1.097990 4.233317 13 H 3.495160 2.704239 2.082286 1.100946 4.223857 14 H 4.813351 3.942961 2.609979 2.142873 2.794622 15 H 4.368563 3.897545 2.617137 2.139389 2.796337 16 H 5.393991 5.064967 4.087839 2.768876 2.162065 17 H 5.758592 5.099279 4.083044 2.771189 2.161984 18 H 7.622039 7.086959 5.887062 4.718249 1.095631 19 H 6.866687 6.400011 5.114338 4.233485 1.096591 20 H 7.158375 6.427063 5.110049 4.234870 1.096713 6 7 8 9 10 6 C 0.000000 7 C 1.534348 0.000000 8 C 5.798043 4.587358 0.000000 9 H 6.739830 5.576148 1.091026 0.000000 10 H 5.467998 4.441496 1.096306 1.791686 0.000000 11 H 6.116300 4.778724 1.095728 1.791223 1.760323 12 H 2.810333 2.171782 3.837743 4.542521 3.821314 13 H 2.797504 2.169774 3.240097 4.107932 2.766868 14 H 2.171464 1.097918 4.552756 5.617731 4.339598 15 H 2.172148 1.097463 4.998559 5.946377 5.074000 16 H 1.098965 2.164200 6.108757 6.950377 5.847033 17 H 1.099281 2.165228 5.749788 6.671113 5.223122 18 H 2.183019 3.506935 7.928835 8.896910 7.544372 19 H 2.182212 2.819951 7.395049 8.379342 7.243015 20 H 2.182682 2.820404 7.098956 8.147264 6.745596 11 12 13 14 15 11 H 0.000000 12 H 4.468352 0.000000 13 H 3.801068 1.780694 0.000000 14 H 4.529576 3.066113 2.505570 0.000000 15 H 5.107449 2.497129 3.063459 1.761313 0.000000 16 H 6.566285 2.587719 3.119692 3.075331 2.522675 17 H 6.128148 3.138549 2.574541 2.523450 3.076478 18 H 8.163685 4.917276 4.904547 3.800599 3.802160 19 H 7.505685 4.449965 4.784688 3.155301 2.617142 20 H 7.122291 4.793615 4.446078 2.615519 3.157291 16 17 18 19 20 16 H 0.000000 17 H 1.757409 0.000000 18 H 2.502122 2.501603 0.000000 19 H 2.527120 3.081770 1.770714 0.000000 20 H 3.082103 2.527867 1.770822 1.769714 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4901405 0.6967297 0.6677642 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1657758604 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002889 0.011610 -0.003772 Rot= 0.999999 -0.001008 -0.000011 0.000097 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.315653825 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001485491 0.004828621 0.000224466 2 6 -0.002121277 -0.007530881 0.001458729 3 8 0.000547062 0.003727034 -0.005549566 4 6 0.000113324 -0.001013113 0.003864496 5 6 0.000005140 -0.000000337 0.000000142 6 6 -0.000002159 -0.000004354 0.000000832 7 6 0.000005422 0.000009237 0.000002697 8 6 -0.000014508 -0.000007179 -0.000004595 9 1 0.000000561 -0.000000262 0.000001776 10 1 -0.000012175 -0.000002365 -0.000001949 11 1 -0.000003341 0.000002919 0.000000883 12 1 -0.000006664 -0.000003148 -0.000000475 13 1 0.000002135 -0.000008877 0.000002985 14 1 0.000000737 -0.000000936 -0.000000386 15 1 0.000001189 -0.000000718 0.000000405 16 1 0.000000503 0.000000883 0.000000186 17 1 0.000000479 0.000001596 -0.000000264 18 1 -0.000000387 0.000000255 -0.000000022 19 1 -0.000000683 0.000000775 -0.000000268 20 1 -0.000000849 0.000000851 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.007530881 RMS 0.001580488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006049506 RMS 0.000805854 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-05 DEPred=-5.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 1.1852D+00 2.2774D-01 Trust test= 1.01D+00 RLast= 7.59D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00216 0.00236 0.00256 0.00321 Eigenvalues --- 0.03554 0.03641 0.04012 0.04155 0.04622 Eigenvalues --- 0.05157 0.05419 0.05469 0.05797 0.06098 Eigenvalues --- 0.06507 0.07951 0.08250 0.10746 0.11183 Eigenvalues --- 0.12708 0.13312 0.14119 0.14188 0.14470 Eigenvalues --- 0.15022 0.15551 0.16021 0.16593 0.17758 Eigenvalues --- 0.20874 0.21717 0.23984 0.25786 0.29112 Eigenvalues --- 0.29586 0.31195 0.33049 0.33997 0.34177 Eigenvalues --- 0.34240 0.34455 0.34732 0.34796 0.34837 Eigenvalues --- 0.34875 0.34993 0.35044 0.35506 0.35566 Eigenvalues --- 0.36384 0.41699 0.897691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.01990881D-08 EMin= 1.49645037D-03 Quartic linear search produced a step of 0.01581. Iteration 1 RMS(Cart)= 0.00115077 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27631 0.00001 0.00001 0.00003 0.00004 2.27634 R2 2.60800 -0.00000 -0.00002 -0.00011 -0.00013 2.60787 R3 2.85306 0.00002 -0.00001 0.00011 0.00010 2.85317 R4 2.72003 0.00000 0.00001 0.00001 0.00002 2.72005 R5 2.87464 0.00001 -0.00000 0.00001 0.00001 2.87465 R6 2.07490 -0.00000 -0.00001 0.00000 -0.00001 2.07490 R7 2.08049 -0.00001 -0.00001 -0.00003 -0.00004 2.08045 R8 2.89531 0.00000 -0.00000 0.00001 0.00001 2.89532 R9 2.07044 -0.00000 -0.00000 -0.00000 -0.00000 2.07044 R10 2.07226 -0.00000 -0.00000 -0.00000 -0.00000 2.07225 R11 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 R12 2.89950 0.00000 0.00000 -0.00000 -0.00000 2.89950 R13 2.07674 0.00000 -0.00000 0.00000 0.00000 2.07675 R14 2.07734 0.00000 -0.00000 0.00001 0.00000 2.07735 R15 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 R16 2.07390 0.00000 0.00000 0.00000 0.00000 2.07391 R17 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R18 2.07172 -0.00001 0.00000 -0.00003 -0.00003 2.07169 R19 2.07063 -0.00000 -0.00000 0.00000 -0.00000 2.07062 A1 2.13291 -0.00010 0.00005 0.00013 0.00018 2.13309 A2 2.18572 0.00023 -0.00003 -0.00033 -0.00036 2.18536 A3 1.96075 0.00007 -0.00006 0.00020 0.00013 1.96088 A4 2.02460 0.00003 0.00001 0.00025 0.00026 2.02486 A5 1.88956 0.00002 0.00000 0.00008 0.00009 1.88964 A6 1.90872 -0.00001 0.00001 -0.00007 -0.00007 1.90865 A7 1.90915 -0.00001 -0.00004 -0.00002 -0.00006 1.90909 A8 1.93728 -0.00000 0.00001 -0.00003 -0.00003 1.93725 A9 1.93139 -0.00000 0.00001 0.00000 0.00001 1.93140 A10 1.88761 0.00000 0.00001 0.00005 0.00006 1.88767 A11 1.94197 0.00000 0.00000 -0.00001 -0.00001 1.94196 A12 1.93983 -0.00000 0.00000 -0.00001 -0.00001 1.93983 A13 1.94036 -0.00000 0.00000 -0.00001 -0.00001 1.94035 A14 1.88057 0.00000 -0.00000 0.00001 0.00001 1.88058 A15 1.88058 0.00000 -0.00000 0.00001 0.00001 1.88059 A16 1.87767 0.00000 -0.00000 0.00001 0.00001 1.87768 A17 1.96776 0.00000 0.00000 0.00000 0.00001 1.96777 A18 1.90964 -0.00000 0.00000 -0.00001 -0.00001 1.90964 A19 1.90921 -0.00000 0.00000 -0.00001 -0.00001 1.90920 A20 1.90990 -0.00000 -0.00000 0.00001 0.00001 1.90992 A21 1.91098 0.00000 -0.00000 0.00001 0.00001 1.91099 A22 1.85279 -0.00000 -0.00000 -0.00001 -0.00001 1.85278 A23 1.96427 0.00000 -0.00000 0.00000 0.00000 1.96427 A24 1.89765 -0.00000 0.00000 0.00000 0.00001 1.89766 A25 1.89339 -0.00000 0.00000 0.00001 0.00002 1.89341 A26 1.92090 -0.00000 -0.00000 -0.00001 -0.00002 1.92088 A27 1.92231 -0.00000 -0.00000 0.00000 0.00000 1.92231 A28 1.86221 0.00000 -0.00000 -0.00001 -0.00001 1.86221 A29 1.92902 -0.00001 0.00000 -0.00014 -0.00014 1.92888 A30 1.92219 0.00002 -0.00003 0.00027 0.00024 1.92243 A31 1.90725 0.00000 0.00002 -0.00004 -0.00003 1.90722 A32 1.91974 -0.00001 0.00000 -0.00001 -0.00001 1.91973 A33 1.91976 -0.00000 0.00002 -0.00010 -0.00008 1.91968 A34 1.86481 -0.00000 -0.00000 0.00002 0.00002 1.86483 D1 -1.38230 0.00605 0.00000 0.00000 0.00000 -1.38230 D2 1.84846 0.00374 0.00045 0.00011 0.00055 1.84901 D3 0.05606 -0.00119 -0.00006 0.00087 0.00081 0.05687 D4 2.18086 -0.00119 -0.00008 0.00094 0.00086 2.18172 D5 -2.05892 -0.00118 -0.00009 0.00110 0.00101 -2.05791 D6 3.10528 0.00119 -0.00052 0.00079 0.00027 3.10555 D7 -1.05311 0.00118 -0.00054 0.00086 0.00032 -1.05278 D8 0.99029 0.00119 -0.00055 0.00102 0.00047 0.99077 D9 3.05249 -0.00001 -0.00033 -0.00156 -0.00189 3.05061 D10 0.93961 -0.00001 -0.00034 -0.00153 -0.00187 0.93774 D11 -1.12470 -0.00000 -0.00034 -0.00152 -0.00186 -1.12656 D12 3.13015 0.00000 -0.00007 -0.00002 -0.00009 3.13006 D13 0.99737 0.00000 -0.00006 -0.00001 -0.00007 0.99729 D14 -1.02146 0.00000 -0.00007 -0.00001 -0.00007 -1.02154 D15 -1.05793 -0.00000 -0.00005 -0.00008 -0.00013 -1.05806 D16 3.09247 -0.00000 -0.00005 -0.00007 -0.00012 3.09235 D17 1.07364 -0.00000 -0.00005 -0.00007 -0.00012 1.07352 D18 1.03805 -0.00000 -0.00003 -0.00004 -0.00007 1.03798 D19 -1.09473 -0.00000 -0.00002 -0.00003 -0.00006 -1.09479 D20 -3.11356 -0.00000 -0.00003 -0.00003 -0.00006 -3.11362 D21 -3.14147 -0.00000 -0.00000 0.00001 0.00000 -3.14146 D22 -1.01185 0.00000 -0.00000 0.00002 0.00002 -1.01183 D23 1.01102 -0.00000 -0.00000 0.00000 -0.00000 1.01102 D24 -1.04562 0.00000 -0.00000 0.00001 0.00001 -1.04561 D25 1.08400 0.00000 -0.00000 0.00002 0.00002 1.08402 D26 3.10687 -0.00000 -0.00000 0.00000 0.00000 3.10687 D27 1.04549 -0.00000 -0.00000 0.00001 0.00001 1.04550 D28 -3.10807 0.00000 -0.00000 0.00002 0.00002 -3.10805 D29 -1.08520 -0.00000 -0.00000 0.00000 -0.00000 -1.08520 D30 3.14011 0.00000 0.00000 0.00004 0.00004 3.14015 D31 -1.02349 0.00000 0.00000 0.00004 0.00004 -1.02344 D32 1.02497 -0.00000 0.00000 0.00002 0.00002 1.02499 D33 1.01063 -0.00000 0.00000 0.00004 0.00004 1.01067 D34 3.13022 0.00000 0.00000 0.00004 0.00004 3.13026 D35 -1.10451 -0.00000 -0.00000 0.00002 0.00002 -1.10449 D36 -1.01338 -0.00000 0.00000 0.00004 0.00004 -1.01334 D37 1.10621 0.00000 0.00000 0.00004 0.00004 1.10625 D38 -3.12852 -0.00000 -0.00000 0.00002 0.00002 -3.12850 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003804 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-6.066855D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.531298 -0.210617 3.086233 2 6 0 -0.007118 -0.324146 2.007633 3 8 0 1.302949 -0.734111 1.865788 4 6 0 2.307565 0.269394 2.101502 5 6 0 6.201453 -0.071892 2.177396 6 6 0 4.823623 0.594324 2.249460 7 6 0 3.673301 -0.396384 2.027021 8 6 0 -0.706685 -0.167255 0.678882 9 1 0 -1.748289 0.121694 0.826893 10 1 0 -0.192551 0.583838 0.067830 11 1 0 -0.654997 -1.113560 0.128925 12 1 0 2.144343 0.723116 3.087946 13 1 0 2.219136 1.060607 1.341107 14 1 0 3.776859 -0.879712 1.046664 15 1 0 3.712256 -1.195507 2.778228 16 1 0 4.703553 1.080258 3.227816 17 1 0 4.766631 1.396780 1.500300 18 1 0 7.003905 0.656262 2.339468 19 1 0 6.302282 -0.855316 2.938046 20 1 0 6.365466 -0.537774 1.198197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204588 0.000000 3 O 2.264507 1.380024 0.000000 4 C 3.042902 2.391414 1.439388 0.000000 5 C 6.795231 6.216012 4.952875 3.909552 0.000000 6 C 5.479352 4.923223 3.782471 2.541263 1.532140 7 C 4.339942 3.681179 2.399714 1.521198 2.553323 8 C 2.414121 1.509831 2.401812 3.361579 7.069442 9 H 2.587685 2.150488 3.334930 4.253986 8.065961 10 H 3.139533 2.149804 2.684429 3.238098 6.764875 11 H 3.094556 2.138332 2.644660 3.818429 7.231336 12 H 2.833887 2.625379 2.079693 1.097988 4.233354 13 H 3.496622 2.705181 2.082235 1.100926 4.223835 14 H 4.813288 3.943424 2.610057 2.142884 2.794599 15 H 4.367222 3.897028 2.617288 2.139404 2.796357 16 H 5.393521 5.064743 4.087929 2.768906 2.162067 17 H 5.759076 5.099769 4.083059 2.771181 2.161983 18 H 7.621576 7.087013 5.887139 4.718251 1.095629 19 H 6.865524 6.399714 5.114466 4.233502 1.096590 20 H 7.158007 6.427336 5.110118 4.234860 1.096713 6 7 8 9 10 6 C 0.000000 7 C 1.534347 0.000000 8 C 5.799226 4.588492 0.000000 9 H 6.740705 5.576949 1.091026 0.000000 10 H 5.470065 4.443431 1.096293 1.791669 0.000000 11 H 6.117909 4.780301 1.095726 1.791172 1.760326 12 H 2.810372 2.171764 3.837279 4.541657 3.821200 13 H 2.797477 2.169769 3.241391 4.109311 2.768533 14 H 2.171454 1.097921 4.554670 5.619464 4.342385 15 H 2.172148 1.097464 4.999160 5.946451 5.075415 16 H 1.098967 2.164208 6.109340 6.950507 5.848400 17 H 1.099284 2.165235 5.751358 6.672594 5.225546 18 H 2.183018 3.506937 7.930253 8.898008 7.546824 19 H 2.182210 2.819952 7.396139 8.379930 7.245148 20 H 2.182678 2.820406 7.100865 8.148975 6.748579 11 12 13 14 15 11 H 0.000000 12 H 4.468275 0.000000 13 H 3.802240 1.780714 0.000000 14 H 4.531918 3.066105 2.505600 0.000000 15 H 5.108661 2.497077 3.063458 1.761310 0.000000 16 H 6.567345 2.587793 3.119677 3.075332 2.522678 17 H 6.129969 3.138605 2.574507 2.523460 3.076484 18 H 8.165632 4.917320 4.904511 3.800576 3.802171 19 H 7.507436 4.449987 4.784669 3.155263 2.617156 20 H 7.124730 4.793629 4.446043 2.615486 3.157314 16 17 18 19 20 16 H 0.000000 17 H 1.757406 0.000000 18 H 2.502109 2.501592 0.000000 19 H 2.527122 3.081765 1.770717 0.000000 20 H 3.082099 2.527853 1.770827 1.769718 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.4919219 0.6966357 0.6676921 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1574168150 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000227 0.000915 -0.000195 Rot= 1.000000 -0.000214 -0.000009 -0.000052 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.315653886 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001539097 0.004841487 0.000238630 2 6 -0.002209061 -0.007555379 0.001424199 3 8 0.000566450 0.003727999 -0.005541586 4 6 0.000103047 -0.001014184 0.003878021 5 6 -0.000000566 0.000000258 -0.000000228 6 6 -0.000000222 0.000000910 0.000000030 7 6 0.000001414 0.000000038 -0.000000767 8 6 -0.000001659 -0.000000035 0.000003232 9 1 0.000000276 -0.000001204 -0.000000118 10 1 -0.000000999 0.000000219 0.000000223 11 1 0.000001958 -0.000001013 -0.000001151 12 1 -0.000001247 -0.000000264 -0.000000183 13 1 0.000001255 -0.000000044 -0.000000591 14 1 -0.000000059 -0.000000072 0.000000054 15 1 -0.000000124 0.000001038 0.000000199 16 1 -0.000000339 -0.000000368 -0.000000180 17 1 -0.000000280 0.000000086 0.000000296 18 1 0.000000315 0.000000222 -0.000000048 19 1 0.000000356 -0.000000005 -0.000000085 20 1 0.000000390 0.000000310 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007555379 RMS 0.001585686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006067757 RMS 0.000808164 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.17D-08 DEPred=-6.07D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.76D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00150 0.00215 0.00236 0.00255 0.00317 Eigenvalues --- 0.03553 0.03650 0.04012 0.04156 0.04622 Eigenvalues --- 0.05157 0.05419 0.05470 0.05808 0.06113 Eigenvalues --- 0.06507 0.07951 0.08252 0.10740 0.11189 Eigenvalues --- 0.12695 0.13319 0.14126 0.14149 0.14472 Eigenvalues --- 0.15023 0.15551 0.16004 0.16593 0.17760 Eigenvalues --- 0.20860 0.21778 0.23964 0.25851 0.29114 Eigenvalues --- 0.29587 0.31189 0.33050 0.33969 0.34161 Eigenvalues --- 0.34206 0.34454 0.34731 0.34794 0.34837 Eigenvalues --- 0.34877 0.34993 0.35043 0.35472 0.35567 Eigenvalues --- 0.36382 0.41642 0.897631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.99586004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06043 -0.06043 Iteration 1 RMS(Cart)= 0.00048251 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27634 0.00000 0.00000 -0.00000 0.00000 2.27634 R2 2.60787 0.00000 -0.00001 0.00001 -0.00000 2.60787 R3 2.85317 -0.00000 0.00001 -0.00001 -0.00001 2.85316 R4 2.72005 0.00000 0.00000 0.00000 0.00000 2.72005 R5 2.87465 0.00000 0.00000 0.00000 0.00000 2.87465 R6 2.07490 -0.00000 -0.00000 -0.00000 -0.00000 2.07490 R7 2.08045 0.00000 -0.00000 0.00000 -0.00000 2.08045 R8 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R9 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07225 0.00000 -0.00000 0.00000 0.00000 2.07225 R11 2.07249 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 R12 2.89950 -0.00000 -0.00000 -0.00000 -0.00000 2.89949 R13 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 R14 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07734 R15 2.07477 -0.00000 0.00000 -0.00000 0.00000 2.07477 R16 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07390 R17 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R18 2.07169 -0.00000 -0.00000 0.00001 0.00001 2.07170 R19 2.07062 0.00000 -0.00000 -0.00000 -0.00000 2.07062 A1 2.13309 -0.00015 0.00001 -0.00001 0.00000 2.13309 A2 2.18536 0.00029 -0.00002 0.00001 -0.00001 2.18535 A3 1.96088 0.00006 0.00001 -0.00001 0.00000 1.96088 A4 2.02486 0.00000 0.00002 0.00002 0.00004 2.02490 A5 1.88964 0.00000 0.00001 0.00000 0.00001 1.88965 A6 1.90865 -0.00000 -0.00000 0.00000 -0.00000 1.90865 A7 1.90909 0.00000 -0.00000 0.00000 -0.00000 1.90909 A8 1.93725 0.00000 -0.00000 -0.00000 -0.00000 1.93725 A9 1.93140 -0.00000 0.00000 -0.00001 -0.00001 1.93139 A10 1.88767 0.00000 0.00000 0.00001 0.00001 1.88769 A11 1.94196 0.00000 -0.00000 0.00000 0.00000 1.94197 A12 1.93983 0.00000 -0.00000 0.00000 0.00000 1.93983 A13 1.94035 0.00000 -0.00000 0.00000 0.00000 1.94035 A14 1.88058 -0.00000 0.00000 -0.00000 -0.00000 1.88057 A15 1.88059 -0.00000 0.00000 -0.00000 -0.00000 1.88059 A16 1.87768 -0.00000 0.00000 -0.00000 -0.00000 1.87768 A17 1.96777 -0.00000 0.00000 -0.00000 -0.00000 1.96776 A18 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A19 1.90920 0.00000 -0.00000 0.00000 0.00000 1.90921 A20 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A21 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A22 1.85278 0.00000 -0.00000 0.00000 0.00000 1.85278 A23 1.96427 0.00000 0.00000 -0.00000 -0.00000 1.96427 A24 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A25 1.89341 -0.00000 0.00000 -0.00001 -0.00000 1.89340 A26 1.92088 0.00000 -0.00000 0.00000 0.00000 1.92089 A27 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92230 A28 1.86221 0.00000 -0.00000 0.00001 0.00000 1.86221 A29 1.92888 0.00000 -0.00001 0.00001 0.00000 1.92888 A30 1.92243 0.00000 0.00001 -0.00005 -0.00003 1.92239 A31 1.90722 -0.00000 -0.00000 0.00003 0.00003 1.90725 A32 1.91973 -0.00000 -0.00000 -0.00004 -0.00004 1.91970 A33 1.91968 0.00000 -0.00000 0.00005 0.00005 1.91973 A34 1.86483 -0.00000 0.00000 -0.00001 -0.00001 1.86482 D1 -1.38230 0.00607 0.00000 0.00000 0.00000 -1.38230 D2 1.84901 0.00373 0.00003 -0.00001 0.00002 1.84903 D3 0.05687 -0.00120 0.00005 -0.00070 -0.00065 0.05622 D4 2.18172 -0.00120 0.00005 -0.00078 -0.00072 2.18100 D5 -2.05791 -0.00120 0.00006 -0.00080 -0.00073 -2.05864 D6 3.10555 0.00120 0.00002 -0.00069 -0.00067 3.10488 D7 -1.05278 0.00120 0.00002 -0.00076 -0.00074 -1.05352 D8 0.99077 0.00120 0.00003 -0.00078 -0.00075 0.99002 D9 3.05061 -0.00000 -0.00011 -0.00049 -0.00061 3.05000 D10 0.93774 -0.00000 -0.00011 -0.00049 -0.00060 0.93713 D11 -1.12656 -0.00000 -0.00011 -0.00050 -0.00062 -1.12718 D12 3.13006 0.00000 -0.00001 -0.00011 -0.00011 3.12995 D13 0.99729 0.00000 -0.00000 -0.00011 -0.00011 0.99718 D14 -1.02154 -0.00000 -0.00000 -0.00011 -0.00012 -1.02166 D15 -1.05806 -0.00000 -0.00001 -0.00011 -0.00012 -1.05818 D16 3.09235 -0.00000 -0.00001 -0.00011 -0.00012 3.09223 D17 1.07352 -0.00000 -0.00001 -0.00011 -0.00012 1.07340 D18 1.03798 -0.00000 -0.00000 -0.00010 -0.00011 1.03787 D19 -1.09479 -0.00000 -0.00000 -0.00011 -0.00011 -1.09490 D20 -3.11362 -0.00000 -0.00000 -0.00011 -0.00011 -3.11373 D21 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14146 D22 -1.01183 -0.00000 0.00000 0.00000 0.00000 -1.01183 D23 1.01102 0.00000 -0.00000 0.00001 0.00001 1.01103 D24 -1.04561 0.00000 0.00000 0.00001 0.00001 -1.04560 D25 1.08402 -0.00000 0.00000 0.00000 0.00000 1.08403 D26 3.10687 0.00000 0.00000 0.00001 0.00001 3.10688 D27 1.04550 0.00000 0.00000 0.00001 0.00001 1.04551 D28 -3.10805 -0.00000 0.00000 0.00000 0.00000 -3.10805 D29 -1.08520 0.00000 -0.00000 0.00001 0.00001 -1.08520 D30 3.14015 -0.00000 0.00000 0.00000 0.00001 3.14016 D31 -1.02344 0.00000 0.00000 0.00000 0.00001 -1.02344 D32 1.02499 0.00000 0.00000 0.00001 0.00001 1.02500 D33 1.01067 -0.00000 0.00000 0.00001 0.00001 1.01068 D34 3.13026 0.00000 0.00000 0.00001 0.00001 3.13027 D35 -1.10449 0.00000 0.00000 0.00002 0.00002 -1.10447 D36 -1.01334 -0.00000 0.00000 0.00001 0.00001 -1.01333 D37 1.10625 0.00000 0.00000 0.00001 0.00001 1.10626 D38 -3.12850 0.00000 0.00000 0.00002 0.00002 -3.12849 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.559372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2046 -DE/DX = 0.0 ! ! R2 R(2,3) 1.38 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5098 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4394 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5212 -DE/DX = 0.0 ! ! R6 R(4,12) 1.098 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1009 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2169 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.2119 -DE/DX = 0.0003 ! ! A3 A(3,2,8) 112.3501 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.0161 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2685 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3576 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.3827 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.9964 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.661 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.1557 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2663 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1438 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1737 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7491 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.75 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5832 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7447 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4142 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3893 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4301 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4918 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1565 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5445 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7277 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4842 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0586 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.14 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6965 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.5167 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.1469 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.2757 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9926 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.9897 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8469 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -79.2 -DE/DX = 0.0061 ! ! D2 D(8,2,3,4) 105.9404 -DE/DX = 0.0037 ! ! D3 D(1,2,8,9) 3.2586 -DE/DX = -0.0012 ! ! D4 D(1,2,8,10) 125.0035 -DE/DX = -0.0012 ! ! D5 D(1,2,8,11) -117.9096 -DE/DX = -0.0012 ! ! D6 D(3,2,8,9) 177.9351 -DE/DX = 0.0012 ! ! D7 D(3,2,8,10) -60.32 -DE/DX = 0.0012 ! ! D8 D(3,2,8,11) 56.7669 -DE/DX = 0.0012 ! ! D9 D(2,3,4,7) 174.7869 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 53.7284 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -64.5474 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.3394 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.1408 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.5298 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.6226 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.1788 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.5082 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.4719 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.7268 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.3973 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.9927 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9736 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9272 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9092 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1099 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0107 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9025 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0784 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1777 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9174 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.639 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7275 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9073 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3509 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2825 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0603 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3833 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01433818 RMS(Int)= 0.00406643 Iteration 2 RMS(Cart)= 0.00015601 RMS(Int)= 0.00406470 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00406470 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406470 Iteration 1 RMS(Cart)= 0.00546008 RMS(Int)= 0.00154927 Iteration 2 RMS(Cart)= 0.00208111 RMS(Int)= 0.00172240 Iteration 3 RMS(Cart)= 0.00079356 RMS(Int)= 0.00186569 Iteration 4 RMS(Cart)= 0.00030265 RMS(Int)= 0.00192879 Iteration 5 RMS(Cart)= 0.00011543 RMS(Int)= 0.00195394 Iteration 6 RMS(Cart)= 0.00004403 RMS(Int)= 0.00196368 Iteration 7 RMS(Cart)= 0.00001679 RMS(Int)= 0.00196742 Iteration 8 RMS(Cart)= 0.00000641 RMS(Int)= 0.00196884 Iteration 9 RMS(Cart)= 0.00000244 RMS(Int)= 0.00196939 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00196960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.508970 -0.156017 3.081742 2 6 0 -0.004839 -0.313147 1.998992 3 8 0 1.304677 -0.722800 1.851283 4 6 0 2.310752 0.275050 2.104211 5 6 0 6.203970 -0.074110 2.178691 6 6 0 4.827200 0.593245 2.259971 7 6 0 3.675431 -0.391807 2.020517 8 6 0 -0.719755 -0.184595 0.675354 9 1 0 -1.757169 0.116388 0.828754 10 1 0 -0.207534 0.546595 0.039014 11 1 0 -0.682213 -1.144992 0.149136 12 1 0 2.147206 0.713124 3.097659 13 1 0 2.224533 1.078547 1.356535 14 1 0 3.779210 -0.859583 1.032658 15 1 0 3.712218 -1.202905 2.758902 16 1 0 4.706915 1.063675 3.245859 17 1 0 4.772372 1.407685 1.523679 18 1 0 7.007490 0.649980 2.353233 19 1 0 6.302652 -0.869786 2.926817 20 1 0 6.368236 -0.524550 1.192325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204652 0.000000 3 O 2.263755 1.380024 0.000000 4 C 3.015331 2.391445 1.439397 0.000000 5 C 6.773904 6.216007 4.952884 3.909553 0.000000 6 C 5.450818 4.923237 3.782482 2.541264 1.532143 7 C 4.323310 3.681174 2.399723 1.521201 2.553323 8 C 2.415771 1.509850 2.402249 3.381846 7.085916 9 H 2.590011 2.150492 3.335371 4.266139 8.077026 10 H 3.137311 2.149827 2.680012 3.268109 6.787553 11 H 3.099720 2.138404 2.650149 3.846645 7.258471 12 H 2.794804 2.625186 2.079708 1.097996 4.233387 13 H 3.460133 2.705487 2.082248 1.100935 4.223799 14 H 4.804398 3.943529 2.610014 2.142892 2.794605 15 H 4.361036 3.896877 2.617351 2.139411 2.796363 16 H 5.359109 5.064676 4.087977 2.768914 2.162076 17 H 5.724099 5.099896 4.083038 2.771183 2.161997 18 H 7.594573 7.087021 5.887151 4.718255 1.095635 19 H 6.850669 6.399621 5.114502 4.233509 1.096600 20 H 7.141546 6.427401 5.110103 4.234864 1.096721 6 7 8 9 10 6 C 0.000000 7 C 1.534353 0.000000 8 C 5.821062 4.601094 0.000000 9 H 6.754975 5.584953 1.091031 0.000000 10 H 5.503033 4.459189 1.096330 1.791686 0.000000 11 H 6.150669 4.801919 1.095755 1.791226 1.760373 12 H 2.810420 2.171768 3.859136 4.555015 3.863657 13 H 2.797426 2.169774 3.275419 4.130163 2.816697 14 H 2.171472 1.097930 4.563329 5.625441 4.342671 15 H 2.172158 1.097472 5.002052 5.948126 5.081633 16 H 1.098976 2.164220 6.133060 6.965926 5.890928 17 H 1.099293 2.165249 5.780872 6.692180 5.267369 18 H 2.183021 3.506941 7.951234 8.912239 7.577788 19 H 2.182224 2.819953 7.406266 8.386603 7.261409 20 H 2.182687 2.820411 7.114945 8.158749 6.761525 11 12 13 14 15 11 H 0.000000 12 H 4.489098 0.000000 13 H 3.853714 1.780737 0.000000 14 H 4.557013 3.066117 2.505647 0.000000 15 H 5.111288 2.497035 3.063472 1.761328 0.000000 16 H 6.596257 2.587848 3.119613 3.075356 2.522684 17 H 6.177219 3.138682 2.574443 2.523486 3.076505 18 H 8.198263 4.917369 4.904463 3.800591 3.802179 19 H 7.521941 4.450002 4.784646 3.155265 2.617157 20 H 7.154161 4.793665 4.446027 2.615491 3.157334 16 17 18 19 20 16 H 0.000000 17 H 1.757422 0.000000 18 H 2.502113 2.501605 0.000000 19 H 2.527139 3.081790 1.770729 0.000000 20 H 3.082117 2.527866 1.770840 1.769732 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5030159 0.6971578 0.6677078 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1970496719 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009111 -0.008357 -0.010213 Rot= 0.999988 0.004611 0.000457 0.001510 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316274215 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000658884 0.004314443 0.000039361 2 6 -0.000352279 -0.004875929 0.002309407 3 8 -0.000224889 0.003215692 -0.007186035 4 6 0.000202391 -0.001012935 0.004744598 5 6 -0.000000580 0.000002695 -0.000005761 6 6 -0.000009594 -0.000005659 0.000011201 7 6 -0.000062677 -0.000032080 -0.000056003 8 6 -0.000122430 -0.001265439 0.000163092 9 1 -0.000015486 -0.000148182 0.000079893 10 1 0.000131063 -0.000050402 0.000289089 11 1 -0.000098782 0.000047156 -0.000230144 12 1 -0.000042270 -0.000005382 -0.000133596 13 1 -0.000119427 -0.000153658 -0.000032331 14 1 0.000038079 -0.000015606 0.000007553 15 1 0.000022365 -0.000010031 0.000006924 16 1 -0.000006202 -0.000003531 -0.000012851 17 1 -0.000001100 -0.000003401 0.000005120 18 1 0.000001020 -0.000002173 -0.000000464 19 1 0.000000393 0.000003539 -0.000002424 20 1 0.000001521 0.000000884 0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007186035 RMS 0.001504439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006150262 RMS 0.000861080 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.00215 0.00236 0.00255 0.00317 Eigenvalues --- 0.03553 0.03652 0.04012 0.04156 0.04622 Eigenvalues --- 0.05157 0.05419 0.05470 0.05808 0.06112 Eigenvalues --- 0.06507 0.07951 0.08252 0.10740 0.11188 Eigenvalues --- 0.12694 0.13315 0.14126 0.14148 0.14472 Eigenvalues --- 0.15023 0.15553 0.16004 0.16593 0.17760 Eigenvalues --- 0.20860 0.21792 0.23964 0.25864 0.29116 Eigenvalues --- 0.29587 0.31188 0.33050 0.33973 0.34173 Eigenvalues --- 0.34210 0.34456 0.34731 0.34794 0.34837 Eigenvalues --- 0.34877 0.34993 0.35043 0.35494 0.35568 Eigenvalues --- 0.36381 0.41646 0.897631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04353341D-04 EMin= 1.50006100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01792358 RMS(Int)= 0.00022099 Iteration 2 RMS(Cart)= 0.00031011 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002525 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000294 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27646 0.00032 0.00000 0.00056 0.00056 2.27702 R2 2.60787 -0.00049 0.00000 -0.00160 -0.00160 2.60626 R3 2.85320 -0.00034 0.00000 -0.00059 -0.00059 2.85262 R4 2.72007 -0.00005 0.00000 0.00098 0.00098 2.72105 R5 2.87465 0.00002 0.00000 -0.00007 -0.00007 2.87458 R6 2.07491 -0.00012 0.00000 -0.00050 -0.00050 2.07441 R7 2.08047 -0.00008 0.00000 -0.00042 -0.00042 2.08005 R8 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R9 2.07045 -0.00000 0.00000 0.00000 0.00000 2.07045 R10 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 R11 2.07250 -0.00000 0.00000 -0.00001 -0.00001 2.07249 R12 2.89951 -0.00002 0.00000 -0.00001 -0.00001 2.89950 R13 2.07676 -0.00001 0.00000 -0.00004 -0.00004 2.07672 R14 2.07736 -0.00001 0.00000 -0.00003 -0.00003 2.07733 R15 2.07479 0.00000 0.00000 0.00001 0.00001 2.07480 R16 2.07392 0.00001 0.00000 0.00001 0.00001 2.07393 R17 2.06175 -0.00001 0.00000 -0.00006 -0.00006 2.06169 R18 2.07176 -0.00014 0.00000 -0.00001 -0.00001 2.07175 R19 2.07068 0.00007 0.00000 -0.00014 -0.00014 2.07053 A1 2.13179 0.00094 0.00000 0.00361 0.00347 2.13526 A2 2.18793 -0.00018 0.00000 -0.00186 -0.00199 2.18593 A3 1.96140 -0.00068 0.00000 -0.00356 -0.00369 1.95772 A4 2.02489 -0.00032 0.00000 0.00138 0.00138 2.02628 A5 1.88964 0.00002 0.00000 0.00033 0.00033 1.88997 A6 1.90865 0.00001 0.00000 0.00017 0.00017 1.90882 A7 1.90909 -0.00015 0.00000 -0.00243 -0.00243 1.90666 A8 1.93725 0.00005 0.00000 0.00056 0.00056 1.93781 A9 1.93139 0.00008 0.00000 0.00040 0.00040 1.93179 A10 1.88769 -0.00001 0.00000 0.00090 0.00090 1.88859 A11 1.94196 0.00000 0.00000 0.00004 0.00004 1.94200 A12 1.93983 -0.00000 0.00000 0.00003 0.00003 1.93986 A13 1.94035 0.00000 0.00000 0.00004 0.00004 1.94039 A14 1.88058 -0.00000 0.00000 -0.00004 -0.00004 1.88053 A15 1.88060 -0.00000 0.00000 -0.00005 -0.00005 1.88055 A16 1.87768 -0.00000 0.00000 -0.00003 -0.00003 1.87765 A17 1.96776 0.00001 0.00000 0.00006 0.00006 1.96781 A18 1.90964 0.00000 0.00000 0.00006 0.00006 1.90969 A19 1.90921 -0.00000 0.00000 0.00004 0.00004 1.90924 A20 1.90992 -0.00001 0.00000 -0.00010 -0.00010 1.90982 A21 1.91099 -0.00000 0.00000 -0.00005 -0.00005 1.91095 A22 1.85278 0.00000 0.00000 -0.00000 -0.00000 1.85278 A23 1.96427 -0.00005 0.00000 -0.00020 -0.00020 1.96407 A24 1.89766 0.00004 0.00000 0.00032 0.00032 1.89798 A25 1.89340 0.00002 0.00000 0.00018 0.00018 1.89358 A26 1.92089 -0.00001 0.00000 -0.00017 -0.00017 1.92072 A27 1.92230 0.00000 0.00000 -0.00013 -0.00013 1.92217 A28 1.86221 -0.00001 0.00000 0.00002 0.00002 1.86223 A29 1.92886 -0.00009 0.00000 -0.00009 -0.00009 1.92877 A30 1.92240 -0.00047 0.00000 -0.00155 -0.00155 1.92084 A31 1.90727 0.00045 0.00000 0.00084 0.00084 1.90811 A32 1.91971 0.00023 0.00000 -0.00004 -0.00004 1.91966 A33 1.91973 -0.00012 0.00000 0.00095 0.00095 1.92068 A34 1.86482 0.00001 0.00000 -0.00010 -0.00010 1.86472 D1 -1.31947 0.00615 0.00000 0.00000 0.00000 -1.31947 D2 1.88771 0.00496 0.00000 0.02883 0.02889 1.91660 D3 0.04380 -0.00065 0.00000 -0.00255 -0.00257 0.04123 D4 2.16858 -0.00073 0.00000 -0.00370 -0.00372 2.16487 D5 -2.07105 -0.00073 0.00000 -0.00422 -0.00425 -2.07529 D6 3.11729 0.00064 0.00000 -0.03224 -0.03222 3.08508 D7 -1.04111 0.00056 0.00000 -0.03339 -0.03336 -1.07448 D8 1.00244 0.00056 0.00000 -0.03391 -0.03389 0.96855 D9 3.05000 -0.00003 0.00000 -0.02306 -0.02306 3.02693 D10 0.93714 -0.00011 0.00000 -0.02405 -0.02405 0.91309 D11 -1.12718 -0.00001 0.00000 -0.02382 -0.02382 -1.15100 D12 3.12995 -0.00006 0.00000 -0.00363 -0.00363 3.12632 D13 0.99718 -0.00005 0.00000 -0.00351 -0.00351 0.99367 D14 -1.02166 -0.00007 0.00000 -0.00380 -0.00380 -1.02546 D15 -1.05818 -0.00001 0.00000 -0.00287 -0.00287 -1.06105 D16 3.09224 0.00000 0.00000 -0.00275 -0.00275 3.08949 D17 1.07340 -0.00002 0.00000 -0.00304 -0.00304 1.07036 D18 1.03787 0.00007 0.00000 -0.00110 -0.00110 1.03678 D19 -1.09490 0.00008 0.00000 -0.00098 -0.00098 -1.09588 D20 -3.11373 0.00006 0.00000 -0.00127 -0.00127 -3.11500 D21 -3.14146 0.00000 0.00000 0.00003 0.00003 -3.14142 D22 -1.01183 -0.00000 0.00000 -0.00002 -0.00002 -1.01184 D23 1.01103 0.00000 0.00000 0.00003 0.00003 1.01106 D24 -1.04560 -0.00000 0.00000 0.00003 0.00003 -1.04557 D25 1.08403 -0.00000 0.00000 -0.00002 -0.00002 1.08401 D26 3.10688 -0.00000 0.00000 0.00003 0.00003 3.10691 D27 1.04551 -0.00000 0.00000 0.00004 0.00004 1.04554 D28 -3.10805 -0.00000 0.00000 -0.00001 -0.00001 -3.10806 D29 -1.08520 -0.00000 0.00000 0.00004 0.00004 -1.08516 D30 3.14016 -0.00000 0.00000 0.00029 0.00029 3.14044 D31 -1.02344 0.00001 0.00000 0.00044 0.00044 -1.02299 D32 1.02500 -0.00000 0.00000 0.00029 0.00029 1.02529 D33 1.01068 -0.00001 0.00000 0.00025 0.00025 1.01093 D34 3.13027 0.00001 0.00000 0.00041 0.00041 3.13068 D35 -1.10447 -0.00001 0.00000 0.00025 0.00025 -1.10422 D36 -1.01334 -0.00000 0.00000 0.00034 0.00034 -1.01300 D37 1.10625 0.00001 0.00000 0.00050 0.00050 1.10675 D38 -3.12849 -0.00000 0.00000 0.00034 0.00034 -3.12815 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.084842 0.001800 NO RMS Displacement 0.017933 0.001200 NO Predicted change in Energy=-5.292715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.499719 -0.164816 3.083780 2 6 0 -0.001032 -0.302177 1.995506 3 8 0 1.306599 -0.707764 1.828997 4 6 0 2.316027 0.284854 2.091913 5 6 0 6.207186 -0.080384 2.187711 6 6 0 4.832690 0.592515 2.261435 7 6 0 3.678223 -0.387899 2.016033 8 6 0 -0.734161 -0.189168 0.680798 9 1 0 -1.778951 0.077178 0.847396 10 1 0 -0.252430 0.563024 0.045132 11 1 0 -0.670474 -1.143829 0.146868 12 1 0 2.147192 0.721651 3.084743 13 1 0 2.237411 1.089036 1.344460 14 1 0 3.785795 -0.856585 1.029005 15 1 0 3.707690 -1.198741 2.755036 16 1 0 4.708926 1.063640 3.246535 17 1 0 4.785055 1.406980 1.524695 18 1 0 7.012689 0.640478 2.366430 19 1 0 6.298673 -0.876286 2.936509 20 1 0 6.374994 -0.531706 1.202352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204946 0.000000 3 O 2.265404 1.379176 0.000000 4 C 3.019011 2.392209 1.439917 0.000000 5 C 6.767026 6.215151 4.953588 3.909436 0.000000 6 C 5.448338 4.923013 3.782994 2.541060 1.532144 7 C 4.317991 3.680310 2.400395 1.521161 2.553369 8 C 2.414514 1.509539 2.398334 3.394052 7.103866 9 H 2.587742 2.150132 3.331711 4.284950 8.099362 10 H 3.134371 2.148426 2.688428 3.296007 6.836026 11 H 3.100495 2.138689 2.632210 3.839729 7.252459 12 H 2.791409 2.617161 2.080078 1.097729 4.234557 13 H 3.476961 2.714768 2.080788 1.100716 4.223473 14 H 4.802736 3.947348 2.609319 2.143099 2.794319 15 H 4.345039 3.890415 2.619894 2.139512 2.796437 16 H 5.354024 5.061050 4.089390 2.768687 2.162101 17 H 5.729758 5.103872 4.082205 2.770740 2.162012 18 H 7.589424 7.086499 5.887788 4.718099 1.095636 19 H 6.837105 6.395418 5.116228 4.233564 1.096599 20 H 7.136950 6.429268 5.110020 4.234773 1.096715 6 7 8 9 10 6 C 0.000000 7 C 1.534350 0.000000 8 C 5.839459 4.614269 0.000000 9 H 6.780773 5.600246 1.091000 0.000000 10 H 5.547190 4.498748 1.096325 1.791631 0.000000 11 H 6.145820 4.793368 1.095679 1.791735 1.760243 12 H 2.811834 2.171934 3.861443 4.564611 3.875898 13 H 2.796936 2.169859 3.302195 4.171582 2.857315 14 H 2.171350 1.097935 4.582216 5.645467 4.392102 15 H 2.172065 1.097478 5.005172 5.947293 5.111746 16 H 1.098953 2.164128 6.146522 6.987240 5.925761 17 H 1.099277 2.165198 5.807030 6.731515 5.317671 18 H 2.183053 3.506993 7.971408 8.939671 7.627344 19 H 2.182248 2.820028 7.417623 8.397709 7.304015 20 H 2.182712 2.820520 7.136486 8.184348 6.816182 11 12 13 14 15 11 H 0.000000 12 H 4.477764 0.000000 13 H 3.856904 1.780926 0.000000 14 H 4.551815 3.066253 2.506481 0.000000 15 H 5.096458 2.496351 3.063555 1.761350 0.000000 16 H 6.589294 2.589519 3.118801 3.075202 2.522382 17 H 6.178012 3.140342 2.573726 2.523480 3.076400 18 H 8.193973 4.918904 4.903968 3.800361 3.802205 19 H 7.511504 4.450862 4.784450 3.154919 2.617270 20 H 7.150340 4.794644 4.445964 2.615252 3.157574 16 17 18 19 20 16 H 0.000000 17 H 1.757388 0.000000 18 H 2.502194 2.501678 0.000000 19 H 2.527197 3.081812 1.770701 0.000000 20 H 3.082142 2.527907 1.770805 1.769707 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5323658 0.6960836 0.6666446 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1189257407 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.003149 0.013116 -0.004217 Rot= 0.999999 -0.001276 -0.000012 0.000035 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.316327482 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001725432 0.005759413 0.000086207 2 6 -0.002411930 -0.009064493 0.002010624 3 8 0.000584577 0.004683809 -0.006626031 4 6 0.000158500 -0.001353128 0.004534627 5 6 0.000006312 0.000003786 0.000002638 6 6 0.000005143 -0.000014199 -0.000001115 7 6 -0.000012407 0.000003841 0.000015916 8 6 -0.000008238 -0.000032217 -0.000045030 9 1 -0.000007731 -0.000001810 0.000005728 10 1 -0.000012176 0.000004918 0.000000265 11 1 -0.000018214 0.000020544 0.000010245 12 1 0.000001165 0.000001319 0.000000829 13 1 -0.000010849 -0.000013754 0.000007586 14 1 -0.000000670 0.000000574 0.000000057 15 1 0.000005907 -0.000012828 -0.000000813 16 1 0.000003418 0.000005908 0.000003598 17 1 0.000002848 0.000002262 -0.000002810 18 1 -0.000003015 0.000001444 0.000000452 19 1 -0.000003343 0.000003556 -0.000000462 20 1 -0.000004729 0.000001056 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.009064493 RMS 0.001900829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007185683 RMS 0.000956963 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.33D-05 DEPred=-5.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.1852D+00 2.3176D-01 Trust test= 1.01D+00 RLast= 7.73D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00215 0.00236 0.00255 0.00317 Eigenvalues --- 0.03556 0.03626 0.04012 0.04156 0.04622 Eigenvalues --- 0.05154 0.05419 0.05469 0.05804 0.06123 Eigenvalues --- 0.06508 0.07951 0.08252 0.10740 0.11192 Eigenvalues --- 0.12696 0.13323 0.14126 0.14150 0.14474 Eigenvalues --- 0.15022 0.15533 0.16009 0.16593 0.17761 Eigenvalues --- 0.20861 0.21772 0.23964 0.25826 0.29113 Eigenvalues --- 0.29588 0.31188 0.33054 0.33993 0.34180 Eigenvalues --- 0.34219 0.34455 0.34732 0.34794 0.34837 Eigenvalues --- 0.34876 0.34993 0.35043 0.35505 0.35568 Eigenvalues --- 0.36385 0.41618 0.897541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33119881D-07 EMin= 1.50647671D-03 Quartic linear search produced a step of 0.01522. Iteration 1 RMS(Cart)= 0.00099825 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27702 0.00002 0.00001 0.00004 0.00005 2.27707 R2 2.60626 -0.00003 -0.00002 -0.00019 -0.00021 2.60605 R3 2.85262 0.00005 -0.00001 0.00024 0.00023 2.85285 R4 2.72105 -0.00001 0.00001 0.00001 0.00003 2.72108 R5 2.87458 0.00000 -0.00000 -0.00000 -0.00001 2.87457 R6 2.07441 0.00000 -0.00001 0.00001 0.00000 2.07441 R7 2.08005 -0.00001 -0.00001 -0.00005 -0.00006 2.07999 R8 2.89533 -0.00001 0.00000 -0.00003 -0.00003 2.89530 R9 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R10 2.07227 -0.00000 -0.00000 -0.00001 -0.00001 2.07226 R11 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07250 R12 2.89950 0.00001 -0.00000 0.00002 0.00002 2.89952 R13 2.07672 0.00001 -0.00000 0.00002 0.00002 2.07674 R14 2.07733 0.00000 -0.00000 0.00001 0.00001 2.07734 R15 2.07480 -0.00000 0.00000 0.00000 0.00000 2.07480 R16 2.07393 0.00001 0.00000 0.00002 0.00002 2.07396 R17 2.06169 0.00001 -0.00000 0.00003 0.00003 2.06172 R18 2.07175 -0.00000 -0.00000 -0.00002 -0.00002 2.07173 R19 2.07053 -0.00002 -0.00000 -0.00006 -0.00006 2.07047 A1 2.13526 -0.00012 0.00005 0.00021 0.00026 2.13552 A2 2.18593 0.00028 -0.00003 -0.00046 -0.00049 2.18544 A3 1.95772 0.00009 -0.00006 0.00025 0.00019 1.95790 A4 2.02628 -0.00001 0.00002 -0.00001 0.00001 2.02629 A5 1.88997 0.00000 0.00001 0.00001 0.00001 1.88999 A6 1.90882 0.00000 0.00000 -0.00000 -0.00000 1.90882 A7 1.90666 -0.00001 -0.00004 -0.00010 -0.00013 1.90653 A8 1.93781 -0.00001 0.00001 -0.00006 -0.00005 1.93776 A9 1.93179 0.00001 0.00001 0.00012 0.00012 1.93191 A10 1.88859 -0.00000 0.00001 0.00003 0.00004 1.88863 A11 1.94200 -0.00000 0.00000 -0.00001 -0.00001 1.94199 A12 1.93986 -0.00000 0.00000 -0.00002 -0.00002 1.93984 A13 1.94039 -0.00001 0.00000 -0.00003 -0.00003 1.94035 A14 1.88053 0.00000 -0.00000 0.00002 0.00002 1.88055 A15 1.88055 0.00000 -0.00000 0.00003 0.00003 1.88058 A16 1.87765 0.00000 -0.00000 0.00003 0.00003 1.87767 A17 1.96781 0.00001 0.00000 0.00003 0.00003 1.96784 A18 1.90969 -0.00000 0.00000 -0.00001 -0.00001 1.90968 A19 1.90924 -0.00000 0.00000 -0.00004 -0.00004 1.90920 A20 1.90982 0.00000 -0.00000 0.00006 0.00006 1.90988 A21 1.91095 -0.00000 -0.00000 -0.00002 -0.00002 1.91093 A22 1.85278 0.00000 -0.00000 -0.00002 -0.00002 1.85276 A23 1.96407 0.00000 -0.00000 0.00002 0.00002 1.96408 A24 1.89798 -0.00000 0.00000 -0.00005 -0.00004 1.89793 A25 1.89358 0.00001 0.00000 0.00008 0.00008 1.89367 A26 1.92072 -0.00000 -0.00000 -0.00006 -0.00006 1.92066 A27 1.92217 -0.00000 -0.00000 0.00006 0.00005 1.92223 A28 1.86223 -0.00000 0.00000 -0.00005 -0.00005 1.86218 A29 1.92877 -0.00002 -0.00000 -0.00026 -0.00026 1.92851 A30 1.92084 0.00001 -0.00002 0.00031 0.00029 1.92113 A31 1.90811 0.00002 0.00001 0.00005 0.00006 1.90817 A32 1.91966 -0.00000 -0.00000 -0.00001 -0.00001 1.91965 A33 1.92068 -0.00001 0.00001 -0.00021 -0.00019 1.92048 A34 1.86472 0.00000 -0.00000 0.00013 0.00013 1.86485 D1 -1.31947 0.00719 0.00000 0.00000 0.00000 -1.31947 D2 1.91660 0.00443 0.00044 0.00009 0.00053 1.91713 D3 0.04123 -0.00141 -0.00004 0.00125 0.00121 0.04244 D4 2.16487 -0.00142 -0.00006 0.00128 0.00122 2.16608 D5 -2.07529 -0.00140 -0.00006 0.00164 0.00158 -2.07372 D6 3.08508 0.00141 -0.00049 0.00120 0.00071 3.08579 D7 -1.07448 0.00140 -0.00051 0.00123 0.00072 -1.07376 D8 0.96855 0.00142 -0.00052 0.00159 0.00108 0.96963 D9 3.02693 -0.00001 -0.00035 -0.00121 -0.00156 3.02538 D10 0.91309 -0.00001 -0.00037 -0.00114 -0.00151 0.91158 D11 -1.15100 0.00000 -0.00036 -0.00112 -0.00148 -1.15248 D12 3.12632 -0.00000 -0.00006 -0.00015 -0.00021 3.12612 D13 0.99367 -0.00000 -0.00005 -0.00005 -0.00011 0.99357 D14 -1.02546 -0.00000 -0.00006 -0.00001 -0.00007 -1.02552 D15 -1.06105 -0.00000 -0.00004 -0.00018 -0.00023 -1.06127 D16 3.08949 -0.00000 -0.00004 -0.00009 -0.00013 3.08936 D17 1.07036 0.00000 -0.00005 -0.00004 -0.00009 1.07027 D18 1.03678 0.00000 -0.00002 -0.00011 -0.00013 1.03665 D19 -1.09588 0.00000 -0.00001 -0.00001 -0.00003 -1.09590 D20 -3.11500 0.00000 -0.00002 0.00003 0.00001 -3.11499 D21 -3.14142 -0.00000 0.00000 -0.00013 -0.00013 -3.14155 D22 -1.01184 0.00000 -0.00000 -0.00004 -0.00004 -1.01188 D23 1.01106 -0.00000 0.00000 -0.00010 -0.00009 1.01097 D24 -1.04557 -0.00000 0.00000 -0.00013 -0.00013 -1.04570 D25 1.08401 0.00000 -0.00000 -0.00004 -0.00004 1.08397 D26 3.10691 -0.00000 0.00000 -0.00009 -0.00009 3.10681 D27 1.04554 -0.00000 0.00000 -0.00014 -0.00013 1.04541 D28 -3.10806 0.00000 -0.00000 -0.00004 -0.00004 -3.10810 D29 -1.08516 -0.00000 0.00000 -0.00010 -0.00010 -1.08526 D30 3.14044 0.00000 0.00000 -0.00005 -0.00005 3.14040 D31 -1.02299 0.00000 0.00001 -0.00014 -0.00014 -1.02313 D32 1.02529 -0.00000 0.00000 -0.00021 -0.00020 1.02509 D33 1.01093 0.00000 0.00000 -0.00010 -0.00010 1.01084 D34 3.13068 -0.00000 0.00001 -0.00019 -0.00019 3.13049 D35 -1.10422 -0.00000 0.00000 -0.00026 -0.00025 -1.10447 D36 -1.01300 0.00000 0.00001 -0.00010 -0.00009 -1.01309 D37 1.10675 -0.00000 0.00001 -0.00019 -0.00019 1.10656 D38 -3.12815 -0.00000 0.00001 -0.00026 -0.00025 -3.12840 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-8.456056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.498954 -0.166402 3.083828 2 6 0 -0.000580 -0.302563 1.995232 3 8 0 1.306946 -0.707623 1.827549 4 6 0 2.316309 0.284956 2.090950 5 6 0 6.207431 -0.080376 2.188479 6 6 0 4.832933 0.592565 2.261436 7 6 0 3.678512 -0.387854 2.015765 8 6 0 -0.735000 -0.188937 0.681155 9 1 0 -1.779510 0.077716 0.849115 10 1 0 -0.253850 0.563206 0.045013 11 1 0 -0.672499 -1.143530 0.147030 12 1 0 2.147033 0.721745 3.083710 13 1 0 2.237946 1.089077 1.343450 14 1 0 3.786471 -0.856641 1.028825 15 1 0 3.707690 -1.198666 2.754830 16 1 0 4.708795 1.064010 3.246346 17 1 0 4.785673 1.406826 1.524437 18 1 0 7.012869 0.640543 2.367251 19 1 0 6.298593 -0.876006 2.937600 20 1 0 6.375574 -0.532046 1.203334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204972 0.000000 3 O 2.265488 1.379064 0.000000 4 C 3.019145 2.392136 1.439932 0.000000 5 C 6.766436 6.214991 4.953631 3.909452 0.000000 6 C 5.448062 4.922902 3.783031 2.541080 1.532129 7 C 4.317526 3.680138 2.400417 1.521159 2.553391 8 C 2.414345 1.509663 2.398500 3.394493 7.105010 9 H 2.587152 2.150067 3.331711 4.284954 8.100007 10 H 3.134773 2.148734 2.688592 3.296817 6.837895 11 H 3.099948 2.138820 2.632938 3.840882 7.254740 12 H 2.791067 2.616531 2.080091 1.097730 4.234580 13 H 3.477897 2.715231 2.080683 1.100685 4.223566 14 H 4.802534 3.947493 2.609254 2.143065 2.794358 15 H 4.343923 3.889892 2.620028 2.139582 2.796432 16 H 5.353595 5.060734 4.089529 2.768728 2.162085 17 H 5.730099 5.104104 4.082194 2.770792 2.161971 18 H 7.588949 7.086347 5.887817 4.718100 1.095634 19 H 6.836050 6.395035 5.116357 4.233584 1.096595 20 H 7.136462 6.429238 5.109937 4.234736 1.096717 6 7 8 9 10 6 C 0.000000 7 C 1.534360 0.000000 8 C 5.840369 4.615175 0.000000 9 H 6.781159 5.600699 1.091015 0.000000 10 H 5.548761 4.500206 1.096313 1.791625 0.000000 11 H 6.147725 4.795260 1.095648 1.791602 1.760291 12 H 2.811917 2.171899 3.861053 4.563543 3.875959 13 H 2.796994 2.169922 3.303084 4.172190 2.858589 14 H 2.171315 1.097938 4.583711 5.646721 4.394092 15 H 2.172123 1.097491 5.005715 5.947290 5.112837 16 H 1.098963 2.164191 6.146950 6.986959 5.926819 17 H 1.099282 2.165198 5.808219 6.732326 5.319509 18 H 2.183031 3.507004 7.972480 8.940215 7.629153 19 H 2.182214 2.820088 7.418561 8.398041 7.305676 20 H 2.182675 2.820457 7.137973 8.185516 6.818397 11 12 13 14 15 11 H 0.000000 12 H 4.478069 0.000000 13 H 3.858322 1.780928 0.000000 14 H 4.554370 3.066205 2.506539 0.000000 15 H 5.098011 2.496355 3.063643 1.761329 0.000000 16 H 6.590700 2.589637 3.118772 3.075221 2.522598 17 H 6.180065 3.140556 2.573836 2.523355 3.076443 18 H 8.196169 4.918970 4.904003 3.800341 3.802251 19 H 7.513653 4.450798 4.784529 3.155084 2.617307 20 H 7.152973 4.794618 4.446081 2.615200 3.157392 16 17 18 19 20 16 H 0.000000 17 H 1.757386 0.000000 18 H 2.502177 2.501585 0.000000 19 H 2.527141 3.081765 1.770708 0.000000 20 H 3.082117 2.527868 1.770823 1.769721 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5338748 0.6960212 0.6666055 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1139952392 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000292 0.000780 -0.000249 Rot= 1.000000 -0.000201 -0.000002 -0.000052 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316327566 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001797082 0.005767911 0.000099947 2 6 -0.002563778 -0.009091330 0.001945759 3 8 0.000604849 0.004696621 -0.006600876 4 6 0.000163654 -0.001369730 0.004556068 5 6 0.000003487 -0.000002344 0.000000239 6 6 -0.000001982 0.000000428 -0.000000174 7 6 -0.000000624 0.000002124 -0.000000621 8 6 -0.000002576 -0.000002822 -0.000000448 9 1 0.000000227 -0.000001978 0.000000921 10 1 0.000000332 0.000000814 0.000002034 11 1 0.000001259 0.000000234 -0.000000811 12 1 -0.000001340 -0.000000845 -0.000001028 13 1 0.000001455 -0.000000990 -0.000000120 14 1 0.000000835 -0.000000782 -0.000000374 15 1 0.000000117 0.000000750 -0.000000061 16 1 -0.000000471 0.000000169 0.000000008 17 1 -0.000000984 0.000000397 -0.000000251 18 1 -0.000001506 0.000000587 0.000000081 19 1 0.000000538 0.000000201 -0.000000367 20 1 -0.000000573 0.000000587 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091330 RMS 0.001906899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007204344 RMS 0.000959251 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.41D-08 DEPred=-8.46D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.01D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00152 0.00214 0.00236 0.00255 0.00319 Eigenvalues --- 0.03559 0.03633 0.04013 0.04156 0.04623 Eigenvalues --- 0.05149 0.05419 0.05469 0.05802 0.06143 Eigenvalues --- 0.06507 0.07949 0.08254 0.10741 0.11184 Eigenvalues --- 0.12634 0.13128 0.14141 0.14298 0.14466 Eigenvalues --- 0.15022 0.15581 0.16051 0.16594 0.17759 Eigenvalues --- 0.20850 0.21807 0.23931 0.25737 0.29080 Eigenvalues --- 0.29603 0.31236 0.33058 0.34019 0.34128 Eigenvalues --- 0.34194 0.34453 0.34733 0.34793 0.34837 Eigenvalues --- 0.34861 0.34991 0.35048 0.35423 0.35564 Eigenvalues --- 0.36423 0.41624 0.897791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.58908513D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84784 0.15216 Iteration 1 RMS(Cart)= 0.00058029 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27707 -0.00000 -0.00001 0.00001 0.00000 2.27707 R2 2.60605 -0.00000 0.00003 -0.00004 -0.00001 2.60604 R3 2.85285 -0.00000 -0.00004 0.00004 0.00000 2.85285 R4 2.72108 0.00000 -0.00000 0.00001 0.00001 2.72108 R5 2.87457 -0.00000 0.00000 -0.00000 -0.00000 2.87457 R6 2.07441 -0.00000 -0.00000 -0.00000 -0.00000 2.07440 R7 2.07999 -0.00000 0.00001 -0.00001 -0.00001 2.07999 R8 2.89530 0.00000 0.00000 0.00001 0.00001 2.89531 R9 2.07045 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R10 2.07226 -0.00000 0.00000 -0.00000 -0.00000 2.07226 R11 2.07250 -0.00000 -0.00000 -0.00000 -0.00000 2.07249 R12 2.89952 -0.00000 -0.00000 -0.00000 -0.00001 2.89951 R13 2.07674 0.00000 -0.00000 0.00000 0.00000 2.07674 R14 2.07734 0.00000 -0.00000 0.00000 0.00000 2.07734 R15 2.07480 0.00000 -0.00000 0.00000 0.00000 2.07480 R16 2.07396 -0.00000 -0.00000 0.00000 -0.00000 2.07395 R17 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R18 2.07173 -0.00000 0.00000 0.00001 0.00001 2.07174 R19 2.07047 0.00000 0.00001 -0.00002 -0.00001 2.07046 A1 2.13552 -0.00019 -0.00004 0.00005 0.00002 2.13554 A2 2.18544 0.00037 0.00008 -0.00009 -0.00002 2.18542 A3 1.95790 0.00007 -0.00003 0.00003 0.00000 1.95790 A4 2.02629 0.00001 -0.00000 0.00008 0.00008 2.02637 A5 1.88999 0.00000 -0.00000 0.00001 0.00000 1.88999 A6 1.90882 -0.00000 0.00000 -0.00001 -0.00001 1.90881 A7 1.90653 0.00000 0.00002 -0.00003 -0.00001 1.90652 A8 1.93776 0.00000 0.00001 -0.00001 -0.00000 1.93776 A9 1.93191 -0.00000 -0.00002 0.00001 -0.00001 1.93190 A10 1.88863 0.00000 -0.00001 0.00003 0.00002 1.88865 A11 1.94199 -0.00000 0.00000 -0.00001 -0.00001 1.94198 A12 1.93984 0.00000 0.00000 0.00001 0.00001 1.93985 A13 1.94035 -0.00000 0.00001 -0.00001 -0.00001 1.94035 A14 1.88055 0.00000 -0.00000 0.00001 0.00000 1.88055 A15 1.88058 0.00000 -0.00000 0.00001 0.00001 1.88058 A16 1.87767 -0.00000 -0.00000 0.00001 0.00000 1.87768 A17 1.96784 0.00000 -0.00000 0.00001 0.00000 1.96785 A18 1.90968 0.00000 0.00000 0.00000 0.00000 1.90968 A19 1.90920 0.00000 0.00001 -0.00000 0.00000 1.90920 A20 1.90988 -0.00000 -0.00001 0.00001 0.00000 1.90988 A21 1.91093 -0.00000 0.00000 -0.00001 -0.00001 1.91092 A22 1.85276 -0.00000 0.00000 -0.00000 -0.00000 1.85276 A23 1.96408 -0.00000 -0.00000 -0.00000 -0.00000 1.96408 A24 1.89793 0.00000 0.00001 -0.00000 0.00001 1.89794 A25 1.89367 -0.00000 -0.00001 0.00001 0.00000 1.89367 A26 1.92066 -0.00000 0.00001 -0.00001 -0.00000 1.92066 A27 1.92223 0.00000 -0.00001 0.00001 0.00000 1.92223 A28 1.86218 -0.00000 0.00001 -0.00001 0.00000 1.86218 A29 1.92851 -0.00000 0.00004 -0.00005 -0.00001 1.92850 A30 1.92113 -0.00000 -0.00004 -0.00002 -0.00006 1.92107 A31 1.90817 0.00000 -0.00001 0.00006 0.00005 1.90822 A32 1.91965 0.00000 0.00000 -0.00004 -0.00004 1.91961 A33 1.92048 0.00000 0.00003 0.00003 0.00006 1.92054 A34 1.86485 0.00000 -0.00002 0.00002 0.00000 1.86485 D1 -1.31947 0.00720 -0.00000 0.00000 0.00000 -1.31947 D2 1.91713 0.00442 -0.00008 0.00011 0.00003 1.91716 D3 0.04244 -0.00142 -0.00018 -0.00063 -0.00081 0.04163 D4 2.16608 -0.00142 -0.00019 -0.00073 -0.00091 2.16517 D5 -2.07372 -0.00142 -0.00024 -0.00067 -0.00091 -2.07463 D6 3.08579 0.00142 -0.00011 -0.00073 -0.00084 3.08495 D7 -1.07376 0.00142 -0.00011 -0.00082 -0.00093 -1.07469 D8 0.96963 0.00142 -0.00016 -0.00077 -0.00094 0.96869 D9 3.02538 -0.00000 0.00024 -0.00093 -0.00069 3.02468 D10 0.91158 -0.00000 0.00023 -0.00092 -0.00069 0.91089 D11 -1.15248 -0.00000 0.00023 -0.00093 -0.00071 -1.15319 D12 3.12612 -0.00000 0.00003 -0.00021 -0.00018 3.12594 D13 0.99357 -0.00000 0.00002 -0.00019 -0.00017 0.99339 D14 -1.02552 -0.00000 0.00001 -0.00019 -0.00018 -1.02570 D15 -1.06127 -0.00000 0.00003 -0.00022 -0.00018 -1.06146 D16 3.08936 -0.00000 0.00002 -0.00020 -0.00018 3.08918 D17 1.07027 -0.00000 0.00001 -0.00020 -0.00018 1.07009 D18 1.03665 -0.00000 0.00002 -0.00018 -0.00016 1.03649 D19 -1.09590 -0.00000 0.00000 -0.00016 -0.00016 -1.09606 D20 -3.11499 -0.00000 -0.00000 -0.00016 -0.00016 -3.11516 D21 -3.14155 -0.00000 0.00002 -0.00003 -0.00001 -3.14156 D22 -1.01188 -0.00000 0.00001 -0.00001 -0.00000 -1.01188 D23 1.01097 0.00000 0.00001 -0.00002 -0.00000 1.01096 D24 -1.04570 -0.00000 0.00002 -0.00003 -0.00001 -1.04571 D25 1.08397 -0.00000 0.00001 -0.00001 -0.00000 1.08397 D26 3.10681 0.00000 0.00001 -0.00002 -0.00000 3.10681 D27 1.04541 0.00000 0.00002 -0.00002 -0.00000 1.04541 D28 -3.10810 0.00000 0.00001 -0.00000 0.00000 -3.10810 D29 -1.08526 0.00000 0.00002 -0.00001 0.00000 -1.08526 D30 3.14040 -0.00000 0.00001 -0.00002 -0.00001 3.14039 D31 -1.02313 0.00000 0.00002 -0.00003 -0.00001 -1.02314 D32 1.02509 0.00000 0.00003 -0.00004 -0.00001 1.02508 D33 1.01084 -0.00000 0.00001 -0.00003 -0.00002 1.01082 D34 3.13049 0.00000 0.00003 -0.00004 -0.00002 3.13048 D35 -1.10447 -0.00000 0.00004 -0.00005 -0.00002 -1.10449 D36 -1.01309 -0.00000 0.00001 -0.00003 -0.00001 -1.01310 D37 1.10656 0.00000 0.00003 -0.00004 -0.00001 1.10655 D38 -3.12840 0.00000 0.00004 -0.00005 -0.00001 -3.12841 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-2.197194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.498660 -0.167032 3.083957 2 6 0 -0.000510 -0.302746 1.995202 3 8 0 1.307029 -0.707555 1.827066 4 6 0 2.316392 0.285007 2.090549 5 6 0 6.207484 -0.080453 2.188750 6 6 0 4.832996 0.592565 2.261296 7 6 0 3.678576 -0.387880 2.015753 8 6 0 -0.735272 -0.188800 0.681344 9 1 0 -1.779980 0.076814 0.849701 10 1 0 -0.254908 0.564316 0.045749 11 1 0 -0.671977 -1.142888 0.146422 12 1 0 2.146923 0.721935 3.083213 13 1 0 2.238236 1.089017 1.342912 14 1 0 3.786658 -0.856964 1.028966 15 1 0 3.707617 -1.198474 2.755061 16 1 0 4.708728 1.064319 3.246043 17 1 0 4.785872 1.406600 1.524039 18 1 0 7.012913 0.640501 2.367417 19 1 0 6.298516 -0.875855 2.938128 20 1 0 6.375750 -0.532428 1.203766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204972 0.000000 3 O 2.265492 1.379057 0.000000 4 C 3.019224 2.392191 1.439936 0.000000 5 C 6.766185 6.214988 4.953638 3.909451 0.000000 6 C 5.447964 4.922923 3.783029 2.541071 1.532134 7 C 4.317306 3.680128 2.400422 1.521156 2.553394 8 C 2.414334 1.509663 2.398495 3.394555 7.105341 9 H 2.587111 2.150059 3.331682 4.285243 8.100455 10 H 3.134485 2.148694 2.688939 3.297090 6.838910 11 H 3.100234 2.138855 2.632593 3.840426 7.254438 12 H 2.790944 2.616334 2.080088 1.097728 4.234626 13 H 3.478433 2.715598 2.080678 1.100682 4.223510 14 H 4.802390 3.947583 2.609185 2.143068 2.794364 15 H 4.343364 3.889720 2.620114 2.139580 2.796429 16 H 5.353446 5.060671 4.089570 2.768712 2.162092 17 H 5.730265 5.104244 4.082134 2.770783 2.161978 18 H 7.588759 7.086350 5.887813 4.718087 1.095632 19 H 6.835590 6.394942 5.116417 4.233592 1.096594 20 H 7.136255 6.429294 5.109902 4.234734 1.096717 6 7 8 9 10 6 C 0.000000 7 C 1.534357 0.000000 8 C 5.840581 4.615444 0.000000 9 H 6.781597 5.601022 1.091014 0.000000 10 H 5.549434 4.501098 1.096318 1.791604 0.000000 11 H 6.147294 4.794971 1.095643 1.791632 1.760292 12 H 2.811988 2.171893 3.860759 4.563477 3.875541 13 H 2.796904 2.169912 3.303368 4.172993 2.858970 14 H 2.171311 1.097939 4.584227 5.647260 4.395567 15 H 2.172119 1.097489 5.005897 5.947309 5.113649 16 H 1.098963 2.164188 6.146960 6.987199 5.927020 17 H 1.099283 2.165190 5.808482 6.733014 5.320173 18 H 2.183025 3.506999 7.972763 8.940703 7.630017 19 H 2.182225 2.820103 7.418847 8.398285 7.306662 20 H 2.182674 2.820455 7.138462 8.186114 6.819785 11 12 13 14 15 11 H 0.000000 12 H 4.477556 0.000000 13 H 3.857763 1.780937 0.000000 14 H 4.554127 3.066200 2.506594 0.000000 15 H 5.097935 2.496281 3.063635 1.761329 0.000000 16 H 6.590251 2.589708 3.118629 3.075218 2.522601 17 H 6.179469 3.140676 2.573735 2.523340 3.076436 18 H 8.195781 4.919030 4.903908 3.800338 3.802246 19 H 7.513501 4.450810 4.784486 3.155104 2.617317 20 H 7.152699 4.794656 4.446062 2.615201 3.157383 16 17 18 19 20 16 H 0.000000 17 H 1.757386 0.000000 18 H 2.502174 2.501581 0.000000 19 H 2.527155 3.081776 1.770709 0.000000 20 H 3.082118 2.527868 1.770824 1.769723 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5342254 0.6960076 0.6666002 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1131298199 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000029 0.000275 -0.000005 Rot= 1.000000 -0.000073 -0.000007 -0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.316327588 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001800684 0.005771228 0.000104342 2 6 -0.002568957 -0.009101138 0.001939871 3 8 0.000607414 0.004702632 -0.006599051 4 6 0.000161089 -0.001373877 0.004555148 5 6 0.000000370 0.000000338 -0.000000060 6 6 0.000000059 -0.000000054 0.000000011 7 6 0.000000307 0.000000359 0.000000409 8 6 0.000000344 -0.000001081 -0.000000416 9 1 -0.000000262 0.000000007 -0.000000261 10 1 -0.000000021 0.000000333 0.000000357 11 1 -0.000000135 -0.000000072 0.000000383 12 1 -0.000000281 -0.000000254 0.000000075 13 1 -0.000000563 0.000000126 -0.000000298 14 1 -0.000000011 0.000000260 -0.000000148 15 1 0.000000133 -0.000000143 -0.000000242 16 1 0.000000059 0.000000090 0.000000108 17 1 0.000000040 0.000000132 0.000000081 18 1 -0.000000080 0.000000382 -0.000000007 19 1 -0.000000129 0.000000363 -0.000000213 20 1 -0.000000061 0.000000369 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101138 RMS 0.001908087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007209718 RMS 0.000959962 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-08 DEPred=-2.20D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 2.55D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00157 0.00212 0.00236 0.00255 0.00317 Eigenvalues --- 0.03558 0.03619 0.04012 0.04156 0.04623 Eigenvalues --- 0.05149 0.05419 0.05469 0.05793 0.06147 Eigenvalues --- 0.06508 0.07949 0.08254 0.10743 0.11177 Eigenvalues --- 0.12663 0.13174 0.14155 0.14314 0.14464 Eigenvalues --- 0.15019 0.15569 0.16057 0.16596 0.17757 Eigenvalues --- 0.20841 0.21833 0.23883 0.25756 0.29090 Eigenvalues --- 0.29618 0.31278 0.33057 0.34022 0.34150 Eigenvalues --- 0.34210 0.34459 0.34733 0.34795 0.34837 Eigenvalues --- 0.34860 0.34998 0.35049 0.35436 0.35563 Eigenvalues --- 0.36433 0.41604 0.897781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.38865450D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97305 0.04034 -0.01338 Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27707 -0.00000 0.00000 -0.00000 -0.00000 2.27707 R2 2.60604 0.00000 -0.00000 0.00000 0.00000 2.60604 R3 2.85285 0.00000 0.00000 -0.00000 0.00000 2.85285 R4 2.72108 -0.00000 0.00000 -0.00000 -0.00000 2.72108 R5 2.87457 0.00000 0.00000 0.00000 0.00000 2.87457 R6 2.07440 0.00000 0.00000 -0.00000 0.00000 2.07440 R7 2.07999 0.00000 -0.00000 0.00000 0.00000 2.07999 R8 2.89531 -0.00000 -0.00000 0.00000 -0.00000 2.89531 R9 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07226 -0.00000 -0.00000 -0.00000 -0.00000 2.07226 R11 2.07249 -0.00000 0.00000 -0.00000 -0.00000 2.07249 R12 2.89951 0.00000 0.00000 0.00000 0.00000 2.89951 R13 2.07674 0.00000 0.00000 -0.00000 0.00000 2.07674 R14 2.07734 -0.00000 0.00000 -0.00000 -0.00000 2.07734 R15 2.07480 -0.00000 -0.00000 0.00000 0.00000 2.07480 R16 2.07395 0.00000 0.00000 -0.00000 0.00000 2.07395 R17 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R18 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 R19 2.07046 -0.00000 -0.00000 0.00000 -0.00000 2.07046 A1 2.13554 -0.00019 0.00000 -0.00000 -0.00000 2.13554 A2 2.18542 0.00037 -0.00001 0.00001 0.00000 2.18542 A3 1.95790 0.00007 0.00000 -0.00001 -0.00000 1.95790 A4 2.02637 -0.00000 -0.00000 -0.00000 -0.00001 2.02636 A5 1.88999 0.00000 0.00000 0.00001 0.00001 1.89000 A6 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A7 1.90652 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A8 1.93776 -0.00000 -0.00000 0.00000 -0.00000 1.93776 A9 1.93190 -0.00000 0.00000 -0.00000 0.00000 1.93190 A10 1.88865 0.00000 -0.00000 -0.00000 -0.00000 1.88865 A11 1.94198 -0.00000 0.00000 -0.00000 -0.00000 1.94198 A12 1.93985 -0.00000 -0.00000 -0.00000 -0.00000 1.93985 A13 1.94035 -0.00000 -0.00000 0.00000 -0.00000 1.94035 A14 1.88055 0.00000 0.00000 0.00000 0.00000 1.88055 A15 1.88058 0.00000 0.00000 0.00000 0.00000 1.88058 A16 1.87768 0.00000 0.00000 0.00000 0.00000 1.87768 A17 1.96785 0.00000 0.00000 0.00000 0.00000 1.96785 A18 1.90968 -0.00000 -0.00000 -0.00000 -0.00000 1.90968 A19 1.90920 -0.00000 -0.00000 -0.00000 -0.00000 1.90920 A20 1.90988 0.00000 0.00000 -0.00000 0.00000 1.90988 A21 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 A22 1.85276 0.00000 -0.00000 0.00000 0.00000 1.85276 A23 1.96408 0.00000 0.00000 -0.00000 -0.00000 1.96408 A24 1.89794 -0.00000 -0.00000 -0.00000 -0.00000 1.89794 A25 1.89367 0.00000 0.00000 0.00000 0.00000 1.89367 A26 1.92066 -0.00000 -0.00000 -0.00000 -0.00000 1.92066 A27 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A28 1.86218 0.00000 -0.00000 0.00000 -0.00000 1.86218 A29 1.92850 0.00000 -0.00000 0.00001 0.00000 1.92851 A30 1.92107 -0.00000 0.00001 -0.00001 -0.00000 1.92107 A31 1.90822 -0.00000 -0.00000 -0.00000 -0.00000 1.90822 A32 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A33 1.92054 -0.00000 -0.00000 0.00000 -0.00000 1.92054 A34 1.86485 0.00000 0.00000 0.00000 0.00000 1.86485 D1 -1.31947 0.00721 -0.00000 0.00000 0.00000 -1.31947 D2 1.91716 0.00442 0.00001 -0.00000 0.00000 1.91716 D3 0.04163 -0.00142 0.00004 -0.00000 0.00004 0.04167 D4 2.16517 -0.00142 0.00004 -0.00000 0.00004 2.16521 D5 -2.07463 -0.00142 0.00005 -0.00001 0.00004 -2.07459 D6 3.08495 0.00142 0.00003 0.00001 0.00004 3.08499 D7 -1.07469 0.00142 0.00003 0.00000 0.00004 -1.07465 D8 0.96869 0.00142 0.00004 0.00000 0.00004 0.96873 D9 3.02468 -0.00000 -0.00000 0.00000 -0.00000 3.02468 D10 0.91089 -0.00000 -0.00000 -0.00000 -0.00000 0.91088 D11 -1.15319 0.00000 -0.00000 0.00000 0.00000 -1.15318 D12 3.12594 -0.00000 0.00000 -0.00000 -0.00000 3.12594 D13 0.99339 -0.00000 0.00000 -0.00000 0.00000 0.99339 D14 -1.02570 0.00000 0.00000 -0.00000 0.00000 -1.02570 D15 -1.06146 -0.00000 0.00000 -0.00000 -0.00000 -1.06146 D16 3.08918 0.00000 0.00000 -0.00000 0.00000 3.08918 D17 1.07009 0.00000 0.00000 -0.00000 0.00000 1.07009 D18 1.03649 -0.00000 0.00000 -0.00000 -0.00000 1.03648 D19 -1.09606 0.00000 0.00000 -0.00000 0.00000 -1.09606 D20 -3.11516 0.00000 0.00000 -0.00000 0.00000 -3.11516 D21 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D22 -1.01188 0.00000 -0.00000 -0.00000 -0.00000 -1.01188 D23 1.01096 -0.00000 -0.00000 -0.00000 -0.00000 1.01096 D24 -1.04571 -0.00000 -0.00000 -0.00000 -0.00000 -1.04571 D25 1.08397 0.00000 -0.00000 -0.00000 -0.00000 1.08396 D26 3.10681 -0.00000 -0.00000 -0.00000 -0.00000 3.10681 D27 1.04541 -0.00000 -0.00000 -0.00000 -0.00000 1.04540 D28 -3.10810 0.00000 -0.00000 -0.00000 -0.00000 -3.10810 D29 -1.08526 -0.00000 -0.00000 -0.00000 -0.00000 -1.08526 D30 3.14039 0.00000 -0.00000 -0.00001 -0.00001 3.14038 D31 -1.02314 -0.00000 -0.00000 -0.00001 -0.00001 -1.02315 D32 1.02508 -0.00000 -0.00000 -0.00001 -0.00001 1.02507 D33 1.01082 0.00000 -0.00000 -0.00001 -0.00001 1.01081 D34 3.13048 -0.00000 -0.00000 -0.00001 -0.00001 3.13047 D35 -1.10449 -0.00000 -0.00000 -0.00001 -0.00001 -1.10450 D36 -1.01310 0.00000 -0.00000 -0.00001 -0.00001 -1.01311 D37 1.10655 -0.00000 -0.00000 -0.00001 -0.00001 1.10654 D38 -3.12841 -0.00000 -0.00000 -0.00001 -0.00001 -3.12842 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.035686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.205 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3791 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4399 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5212 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0977 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1007 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.3572 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.2152 -DE/DX = 0.0004 ! ! A3 A(3,2,8) 112.1797 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.1023 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.2886 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3669 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.2355 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.0254 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.6899 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.2118 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2671 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1452 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1736 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7478 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7493 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.583 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7493 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4167 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3893 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4281 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4877 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1551 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5334 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7438 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4991 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0456 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1356 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6951 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.495 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.0691 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.3332 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9857 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.039 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.848 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -75.6 -DE/DX = 0.0072 ! ! D2 D(8,2,3,4) 109.845 -DE/DX = 0.0044 ! ! D3 D(1,2,8,9) 2.3852 -DE/DX = -0.0014 ! ! D4 D(1,2,8,10) 124.0553 -DE/DX = -0.0014 ! ! D5 D(1,2,8,11) -118.8677 -DE/DX = -0.0014 ! ! D6 D(3,2,8,9) 176.7548 -DE/DX = 0.0014 ! ! D7 D(3,2,8,10) -61.5751 -DE/DX = 0.0014 ! ! D8 D(3,2,8,11) 55.5019 -DE/DX = 0.0014 ! ! D9 D(2,3,4,7) 173.3016 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 52.1901 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -66.0726 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.1033 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.9172 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.7683 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.817 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.9969 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.3114 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.3863 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.7998 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.4854 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.998 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9766 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9239 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9147 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1067 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0073 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8975 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0811 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1805 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9308 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6218 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7326 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9158 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3632 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2824 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0466 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4009 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01428025 RMS(Int)= 0.00406438 Iteration 2 RMS(Cart)= 0.00015668 RMS(Int)= 0.00406267 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00406267 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406267 Iteration 1 RMS(Cart)= 0.00543319 RMS(Int)= 0.00154717 Iteration 2 RMS(Cart)= 0.00206910 RMS(Int)= 0.00172000 Iteration 3 RMS(Cart)= 0.00078832 RMS(Int)= 0.00186293 Iteration 4 RMS(Cart)= 0.00030040 RMS(Int)= 0.00192581 Iteration 5 RMS(Cart)= 0.00011448 RMS(Int)= 0.00195084 Iteration 6 RMS(Cart)= 0.00004363 RMS(Int)= 0.00196053 Iteration 7 RMS(Cart)= 0.00001663 RMS(Int)= 0.00196425 Iteration 8 RMS(Cart)= 0.00000634 RMS(Int)= 0.00196567 Iteration 9 RMS(Cart)= 0.00000241 RMS(Int)= 0.00196621 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00196641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.477070 -0.111868 3.077451 2 6 0 0.001637 -0.291415 1.986255 3 8 0 1.308667 -0.695673 1.812902 4 6 0 2.319421 0.290777 2.093488 5 6 0 6.209792 -0.082812 2.189731 6 6 0 4.836358 0.591270 2.271774 7 6 0 3.680553 -0.383118 2.009175 8 6 0 -0.747640 -0.206244 0.678400 9 1 0 -1.788246 0.071981 0.851767 10 1 0 -0.269045 0.526083 0.017623 11 1 0 -0.697928 -1.174568 0.168132 12 1 0 2.149645 0.711833 3.092945 13 1 0 2.243396 1.106948 1.358908 14 1 0 3.788883 -0.836316 1.015010 15 1 0 3.707463 -1.205655 2.735269 16 1 0 4.711846 1.047207 3.263922 17 1 0 4.791374 1.417239 1.547761 18 1 0 7.016239 0.633794 2.380892 19 1 0 6.298703 -0.890419 2.926213 20 1 0 6.378334 -0.519045 1.197713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205034 0.000000 3 O 2.264679 1.379059 0.000000 4 C 2.991767 2.392189 1.439943 0.000000 5 C 6.745592 6.214991 4.953648 3.909453 0.000000 6 C 5.419966 4.922924 3.783039 2.541073 1.532136 7 C 4.301235 3.680131 2.400429 1.521159 2.553397 8 C 2.416104 1.509686 2.398965 3.414143 7.120760 9 H 2.589721 2.150069 3.332258 4.296821 8.110655 10 H 3.132540 2.148739 2.684192 3.326370 6.860331 11 H 3.105197 2.138906 2.638377 3.867639 7.279794 12 H 2.752881 2.616335 2.080103 1.097737 4.234625 13 H 3.440907 2.715597 2.080690 1.100693 4.223517 14 H 4.793417 3.947590 2.609192 2.143076 2.794377 15 H 4.338637 3.889731 2.620127 2.139591 2.796434 16 H 5.320064 5.060674 4.089587 2.768718 2.162099 17 H 5.695140 5.104249 4.082149 2.770792 2.161987 18 H 7.562465 7.086352 5.887824 4.718088 1.095637 19 H 6.822031 6.394948 5.116429 4.233596 1.096604 20 H 7.120097 6.429299 5.109910 4.234738 1.096725 6 7 8 9 10 6 C 0.000000 7 C 1.534364 0.000000 8 C 5.861391 4.627218 0.000000 9 H 6.794958 5.608429 1.091020 0.000000 10 H 5.581270 4.515778 1.096350 1.791641 0.000000 11 H 6.178334 4.815281 1.095672 1.791657 1.760344 12 H 2.811989 2.171901 3.881643 4.575945 3.916908 13 H 2.796909 2.169923 3.336744 4.193147 2.906683 14 H 2.171327 1.097948 4.592422 5.652965 4.395189 15 H 2.172135 1.097499 5.007742 5.948340 5.118313 16 H 1.098972 2.164205 6.169445 7.001482 5.968191 17 H 1.099292 2.165205 5.837137 6.751705 5.361279 18 H 2.183025 3.507004 7.992619 8.953927 7.659765 19 H 2.182234 2.820110 7.427766 8.404063 7.321317 20 H 2.182682 2.820456 7.151716 8.195244 6.831731 11 12 13 14 15 11 H 0.000000 12 H 4.496856 0.000000 13 H 3.908280 1.780952 0.000000 14 H 4.578547 3.066216 2.506605 0.000000 15 H 5.098885 2.496295 3.063657 1.761344 0.000000 16 H 6.617088 2.589707 3.118637 3.075244 2.522627 17 H 6.225213 3.140688 2.573740 2.523356 3.076461 18 H 8.226473 4.919029 4.903912 3.800353 3.802256 19 H 7.525994 4.450808 4.784499 3.155126 2.617318 20 H 7.180755 4.794661 4.446072 2.615206 3.157383 16 17 18 19 20 16 H 0.000000 17 H 1.757401 0.000000 18 H 2.502175 2.501583 0.000000 19 H 2.527163 3.081794 1.770722 0.000000 20 H 3.082134 2.527880 1.770839 1.769738 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5484170 0.6966000 0.6665450 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1607720866 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009165 -0.008655 -0.010777 Rot= 0.999987 0.004748 0.000496 0.001553 Ang= 0.58 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317059974 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000872851 0.005197346 -0.000102850 2 6 -0.000602358 -0.006409184 0.002757933 3 8 -0.000299815 0.004221975 -0.008148616 4 6 0.000282326 -0.001373769 0.005385960 5 6 0.000000136 0.000002594 -0.000005489 6 6 -0.000010408 -0.000008451 0.000011783 7 6 -0.000066754 -0.000033233 -0.000060971 8 6 -0.000086013 -0.001244762 0.000182780 9 1 -0.000003629 -0.000144108 0.000085149 10 1 0.000122599 -0.000042901 0.000285262 11 1 -0.000108252 0.000038238 -0.000220658 12 1 -0.000040181 -0.000010466 -0.000151108 13 1 -0.000122591 -0.000158900 -0.000025941 14 1 0.000041399 -0.000017767 0.000007163 15 1 0.000026188 -0.000012270 0.000006849 16 1 -0.000006643 -0.000002934 -0.000012894 17 1 -0.000001569 -0.000003398 0.000005083 18 1 0.000000923 -0.000002240 -0.000000530 19 1 0.000000376 0.000003344 -0.000002362 20 1 0.000001415 0.000000885 0.000003458 ------------------------------------------------------------------- Cartesian Forces: Max 0.008148616 RMS 0.001798049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007226841 RMS 0.000998989 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.00212 0.00236 0.00255 0.00317 Eigenvalues --- 0.03558 0.03621 0.04012 0.04156 0.04623 Eigenvalues --- 0.05149 0.05419 0.05469 0.05794 0.06146 Eigenvalues --- 0.06507 0.07949 0.08253 0.10743 0.11177 Eigenvalues --- 0.12661 0.13171 0.14153 0.14314 0.14464 Eigenvalues --- 0.15019 0.15571 0.16057 0.16596 0.17757 Eigenvalues --- 0.20842 0.21848 0.23883 0.25770 0.29092 Eigenvalues --- 0.29618 0.31276 0.33057 0.34022 0.34165 Eigenvalues --- 0.34216 0.34461 0.34733 0.34795 0.34837 Eigenvalues --- 0.34860 0.34999 0.35049 0.35458 0.35564 Eigenvalues --- 0.36432 0.41607 0.897781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05012126D-04 EMin= 1.56967712D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01807118 RMS(Int)= 0.00021771 Iteration 2 RMS(Cart)= 0.00032306 RMS(Int)= 0.00002629 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002629 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27718 0.00033 0.00000 0.00062 0.00062 2.27780 R2 2.60604 -0.00057 0.00000 -0.00201 -0.00201 2.60403 R3 2.85289 -0.00033 0.00000 -0.00032 -0.00032 2.85258 R4 2.72110 -0.00003 0.00000 0.00102 0.00102 2.72212 R5 2.87457 0.00002 0.00000 -0.00008 -0.00008 2.87449 R6 2.07442 -0.00014 0.00000 -0.00058 -0.00058 2.07384 R7 2.08001 -0.00009 0.00000 -0.00046 -0.00046 2.07954 R8 2.89532 0.00000 0.00000 -0.00001 -0.00001 2.89531 R9 2.07045 -0.00000 0.00000 -0.00002 -0.00002 2.07044 R10 2.07228 -0.00000 0.00000 -0.00004 -0.00004 2.07224 R11 2.07251 -0.00000 0.00000 -0.00002 -0.00002 2.07249 R12 2.89953 -0.00002 0.00000 0.00002 0.00002 2.89955 R13 2.07676 -0.00001 0.00000 -0.00001 -0.00001 2.07674 R14 2.07736 -0.00001 0.00000 -0.00002 -0.00002 2.07735 R15 2.07482 0.00000 0.00000 0.00003 0.00003 2.07485 R16 2.07397 0.00001 0.00000 0.00004 0.00004 2.07401 R17 2.06173 -0.00002 0.00000 -0.00001 -0.00001 2.06172 R18 2.07180 -0.00015 0.00000 -0.00005 -0.00005 2.07175 R19 2.07052 0.00006 0.00000 -0.00025 -0.00025 2.07027 A1 2.13414 0.00094 0.00000 0.00378 0.00363 2.13777 A2 2.18818 -0.00015 0.00000 -0.00214 -0.00228 2.18590 A3 1.95846 -0.00068 0.00000 -0.00362 -0.00376 1.95470 A4 2.02635 -0.00027 0.00000 0.00173 0.00173 2.02809 A5 1.88999 0.00002 0.00000 0.00066 0.00066 1.89065 A6 1.90882 0.00001 0.00000 -0.00003 -0.00003 1.90879 A7 1.90652 -0.00015 0.00000 -0.00280 -0.00280 1.90371 A8 1.93776 0.00006 0.00000 0.00059 0.00059 1.93835 A9 1.93190 0.00008 0.00000 0.00056 0.00056 1.93246 A10 1.88865 -0.00001 0.00000 0.00094 0.00093 1.88959 A11 1.94197 0.00000 0.00000 -0.00007 -0.00007 1.94190 A12 1.93985 -0.00000 0.00000 -0.00003 -0.00003 1.93982 A13 1.94034 0.00000 0.00000 -0.00003 -0.00003 1.94032 A14 1.88056 -0.00000 0.00000 0.00004 0.00004 1.88059 A15 1.88059 -0.00000 0.00000 0.00006 0.00006 1.88064 A16 1.87768 -0.00000 0.00000 0.00004 0.00004 1.87772 A17 1.96784 0.00001 0.00000 0.00017 0.00017 1.96801 A18 1.90968 0.00000 0.00000 0.00002 0.00002 1.90970 A19 1.90920 -0.00000 0.00000 -0.00006 -0.00006 1.90914 A20 1.90989 -0.00001 0.00000 0.00001 0.00001 1.90989 A21 1.91092 -0.00000 0.00000 -0.00011 -0.00011 1.91081 A22 1.85276 0.00000 0.00000 -0.00004 -0.00004 1.85272 A23 1.96407 -0.00005 0.00000 -0.00023 -0.00023 1.96384 A24 1.89794 0.00005 0.00000 0.00031 0.00031 1.89825 A25 1.89367 0.00003 0.00000 0.00036 0.00036 1.89403 A26 1.92066 -0.00001 0.00000 -0.00031 -0.00031 1.92036 A27 1.92223 0.00000 0.00000 -0.00004 -0.00004 1.92219 A28 1.86218 -0.00001 0.00000 -0.00007 -0.00007 1.86211 A29 1.92848 -0.00010 0.00000 -0.00027 -0.00027 1.92821 A30 1.92107 -0.00045 0.00000 -0.00131 -0.00131 1.91976 A31 1.90824 0.00044 0.00000 0.00079 0.00079 1.90903 A32 1.91962 0.00022 0.00000 -0.00018 -0.00018 1.91944 A33 1.92053 -0.00012 0.00000 0.00065 0.00065 1.92119 A34 1.86485 0.00001 0.00000 0.00034 0.00034 1.86519 D1 -1.25664 0.00723 0.00000 0.00000 0.00000 -1.25664 D2 1.95579 0.00561 0.00000 0.02934 0.02940 1.98519 D3 0.02926 -0.00087 0.00000 0.00006 0.00003 0.02929 D4 2.15280 -0.00095 0.00000 -0.00121 -0.00124 2.15156 D5 -2.08699 -0.00094 0.00000 -0.00110 -0.00113 -2.08812 D6 3.09740 0.00086 0.00000 -0.03008 -0.03006 3.06735 D7 -1.06224 0.00077 0.00000 -0.03135 -0.03133 -1.09357 D8 0.98115 0.00079 0.00000 -0.03124 -0.03121 0.94994 D9 3.02468 -0.00002 0.00000 -0.02388 -0.02388 3.00080 D10 0.91089 -0.00011 0.00000 -0.02499 -0.02499 0.88590 D11 -1.15319 -0.00001 0.00000 -0.02446 -0.02446 -1.17765 D12 3.12594 -0.00006 0.00000 -0.00394 -0.00394 3.12200 D13 0.99339 -0.00005 0.00000 -0.00362 -0.00362 0.98977 D14 -1.02570 -0.00007 0.00000 -0.00390 -0.00390 -1.02960 D15 -1.06146 -0.00001 0.00000 -0.00320 -0.00320 -1.06465 D16 3.08918 0.00000 0.00000 -0.00288 -0.00288 3.08631 D17 1.07009 -0.00002 0.00000 -0.00316 -0.00316 1.06693 D18 1.03649 0.00007 0.00000 -0.00126 -0.00126 1.03523 D19 -1.09606 0.00008 0.00000 -0.00094 -0.00094 -1.09700 D20 -3.11516 0.00006 0.00000 -0.00122 -0.00121 -3.11637 D21 -3.14156 0.00000 0.00000 -0.00032 -0.00032 3.14130 D22 -1.01188 -0.00000 0.00000 -0.00018 -0.00018 -1.01206 D23 1.01096 0.00000 0.00000 -0.00025 -0.00025 1.01072 D24 -1.04571 -0.00000 0.00000 -0.00034 -0.00034 -1.04605 D25 1.08396 -0.00000 0.00000 -0.00020 -0.00020 1.08376 D26 3.10681 -0.00000 0.00000 -0.00027 -0.00027 3.10654 D27 1.04540 -0.00000 0.00000 -0.00033 -0.00033 1.04508 D28 -3.10810 -0.00000 0.00000 -0.00019 -0.00019 -3.10829 D29 -1.08526 -0.00000 0.00000 -0.00025 -0.00025 -1.08551 D30 3.14038 -0.00000 0.00000 -0.00024 -0.00024 3.14014 D31 -1.02315 0.00002 0.00000 -0.00022 -0.00022 -1.02337 D32 1.02507 -0.00001 0.00000 -0.00051 -0.00051 1.02456 D33 1.01082 -0.00001 0.00000 -0.00039 -0.00039 1.01043 D34 3.13047 0.00001 0.00000 -0.00037 -0.00037 3.13010 D35 -1.10449 -0.00001 0.00000 -0.00066 -0.00066 -1.10515 D36 -1.01311 -0.00000 0.00000 -0.00029 -0.00029 -1.01340 D37 1.10654 0.00002 0.00000 -0.00026 -0.00026 1.10628 D38 -3.12842 -0.00001 0.00000 -0.00055 -0.00055 -3.12897 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.085113 0.001800 NO RMS Displacement 0.018070 0.001200 NO Predicted change in Energy=-5.335307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.467794 -0.122462 3.079387 2 6 0 0.005613 -0.280632 1.982227 3 8 0 1.310487 -0.679509 1.789681 4 6 0 2.324809 0.300981 2.080853 5 6 0 6.212867 -0.089199 2.199294 6 6 0 4.841773 0.590566 2.273076 7 6 0 3.683323 -0.378996 2.004271 8 6 0 -0.761695 -0.210956 0.684141 9 1 0 -1.808251 0.033463 0.872017 10 1 0 -0.314085 0.541242 0.024017 11 1 0 -0.687446 -1.173291 0.165863 12 1 0 2.149482 0.720350 3.079724 13 1 0 2.256418 1.118043 1.346881 14 1 0 3.795590 -0.832794 1.010798 15 1 0 3.702877 -1.201570 2.730593 16 1 0 4.713438 1.047621 3.264214 17 1 0 4.804419 1.416294 1.548367 18 1 0 7.021099 0.624289 2.394477 19 1 0 6.294277 -0.896561 2.936881 20 1 0 6.385184 -0.526879 1.208571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205361 0.000000 3 O 2.266259 1.377995 0.000000 4 C 2.995832 2.393046 1.440483 0.000000 5 C 6.738464 6.213997 4.954753 3.909381 0.000000 6 C 5.417569 4.922603 3.783747 2.540849 1.532130 7 C 4.295749 3.679091 2.401398 1.521117 2.553548 8 C 2.414832 1.509518 2.394932 3.426279 7.138279 9 H 2.587203 2.149727 3.328207 4.314515 8.131116 10 H 3.130402 2.147620 2.692031 3.354409 6.908717 11 H 3.105014 2.139239 2.621514 3.861909 7.274916 12 H 2.749630 2.608187 2.080320 1.097430 4.235755 13 H 3.458579 2.725083 2.078955 1.100447 4.223450 14 H 4.791667 3.951263 2.608810 2.143282 2.794402 15 H 4.322109 3.883032 2.623241 2.139835 2.796372 16 H 5.314925 5.056813 4.091125 2.768278 2.162105 17 H 5.701581 5.108457 4.081444 2.770547 2.161930 18 H 7.557133 7.085610 5.888697 4.717841 1.095628 19 H 6.807727 6.390464 5.118725 4.233624 1.096584 20 H 7.115252 6.431026 5.110140 4.234722 1.096717 6 7 8 9 10 6 C 0.000000 7 C 1.534377 0.000000 8 C 5.879286 4.639954 0.000000 9 H 6.818808 5.622234 1.091017 0.000000 10 H 5.625261 4.554944 1.096322 1.791502 0.000000 11 H 6.174446 4.807730 1.095542 1.791958 1.760438 12 H 2.813531 2.172057 3.883439 4.583605 3.929197 13 H 2.796449 2.170104 3.363699 4.233597 2.947906 14 H 2.171128 1.097964 4.611099 5.672098 4.444225 15 H 2.172132 1.097521 5.010158 5.945767 5.147711 16 H 1.098965 2.164215 6.182061 7.020225 6.002606 17 H 1.099284 2.165127 5.863144 6.789483 5.411879 18 H 2.182965 3.507077 8.012163 8.979108 7.709143 19 H 2.182191 2.820411 7.438524 8.413060 7.363593 20 H 2.182652 2.820471 7.173054 8.219466 6.886526 11 12 13 14 15 11 H 0.000000 12 H 4.486047 0.000000 13 H 3.912972 1.781107 0.000000 14 H 4.574654 3.066330 2.507542 0.000000 15 H 5.084640 2.495737 3.063904 1.761331 0.000000 16 H 6.610731 2.591334 3.117383 3.075107 2.522864 17 H 6.227186 3.142942 2.573298 2.522918 3.076405 18 H 8.223118 4.920512 4.903410 3.800206 3.802280 19 H 7.516620 4.451307 4.784459 3.155519 2.617431 20 H 7.178243 4.795619 4.446527 2.615090 3.156981 16 17 18 19 20 16 H 0.000000 17 H 1.757364 0.000000 18 H 2.502189 2.501368 0.000000 19 H 2.527062 3.081713 1.770723 0.000000 20 H 3.082117 2.527885 1.770861 1.769741 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5783739 0.6955387 0.6655006 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0845977711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.003265 0.014038 -0.004598 Rot= 0.999999 -0.001471 0.000001 -0.000014 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.317112990 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001939876 0.006664727 -0.000093554 2 6 -0.002729102 -0.010630918 0.002541111 3 8 0.000615311 0.005673766 -0.007605333 4 6 0.000193112 -0.001713420 0.005144226 5 6 -0.000021766 0.000004170 -0.000000291 6 6 -0.000002415 0.000008174 0.000001601 7 6 -0.000007144 -0.000017217 -0.000017862 8 6 -0.000028265 0.000054058 0.000016031 9 1 0.000011118 -0.000009520 0.000015107 10 1 -0.000016226 -0.000018028 -0.000019375 11 1 0.000005792 -0.000002919 -0.000016344 12 1 0.000003886 0.000005998 0.000006435 13 1 0.000022544 -0.000007348 0.000017461 14 1 -0.000000587 -0.000002298 0.000003280 15 1 0.000000774 0.000004055 0.000004909 16 1 -0.000002206 -0.000003289 -0.000001598 17 1 -0.000005454 0.000001828 0.000002795 18 1 0.000007213 -0.000004181 -0.000001164 19 1 0.000007483 -0.000007475 0.000003208 20 1 0.000006053 -0.000000161 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010630918 RMS 0.002217235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008266625 RMS 0.001100558 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.30D-05 DEPred=-5.34D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 1.1852D+00 2.2556D-01 Trust test= 9.94D-01 RLast= 7.52D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00212 0.00236 0.00255 0.00317 Eigenvalues --- 0.03559 0.03647 0.04012 0.04155 0.04623 Eigenvalues --- 0.05145 0.05419 0.05470 0.05805 0.06151 Eigenvalues --- 0.06508 0.07948 0.08254 0.10744 0.11189 Eigenvalues --- 0.12663 0.13175 0.14155 0.14315 0.14464 Eigenvalues --- 0.15021 0.15562 0.16098 0.16596 0.17768 Eigenvalues --- 0.20846 0.21828 0.23927 0.25744 0.29088 Eigenvalues --- 0.29615 0.31283 0.33055 0.34021 0.34178 Eigenvalues --- 0.34210 0.34457 0.34732 0.34794 0.34837 Eigenvalues --- 0.34861 0.34997 0.35049 0.35469 0.35564 Eigenvalues --- 0.36435 0.41562 0.897661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.82381002D-07 EMin= 1.56698065D-03 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00101938 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27780 0.00003 0.00000 0.00006 0.00006 2.27786 R2 2.60403 -0.00003 -0.00001 -0.00018 -0.00019 2.60384 R3 2.85258 0.00002 -0.00000 0.00013 0.00013 2.85271 R4 2.72212 0.00001 0.00000 0.00006 0.00006 2.72218 R5 2.87449 -0.00001 -0.00000 -0.00000 -0.00000 2.87449 R6 2.07384 0.00001 -0.00000 0.00002 0.00001 2.07386 R7 2.07954 -0.00002 -0.00000 -0.00007 -0.00007 2.07947 R8 2.89531 0.00000 -0.00000 0.00001 0.00001 2.89531 R9 2.07044 0.00000 -0.00000 0.00001 0.00001 2.07044 R10 2.07224 0.00001 -0.00000 0.00002 0.00002 2.07226 R11 2.07249 0.00000 -0.00000 0.00000 0.00000 2.07250 R12 2.89955 -0.00001 0.00000 -0.00002 -0.00002 2.89954 R13 2.07674 -0.00000 -0.00000 -0.00001 -0.00001 2.07674 R14 2.07735 -0.00000 -0.00000 0.00000 0.00000 2.07735 R15 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 R16 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07401 R17 2.06172 -0.00001 -0.00000 -0.00003 -0.00003 2.06169 R18 2.07175 -0.00001 -0.00000 -0.00003 -0.00003 2.07172 R19 2.07027 0.00001 -0.00000 0.00004 0.00004 2.07031 A1 2.13777 -0.00016 0.00001 0.00024 0.00025 2.13802 A2 2.18590 0.00035 -0.00001 -0.00053 -0.00054 2.18536 A3 1.95470 0.00012 -0.00001 0.00030 0.00029 1.95499 A4 2.02809 -0.00000 0.00000 0.00006 0.00006 2.02815 A5 1.89065 -0.00006 0.00000 -0.00022 -0.00022 1.89043 A6 1.90879 0.00002 -0.00000 0.00001 0.00001 1.90880 A7 1.90371 0.00004 -0.00001 0.00018 0.00017 1.90389 A8 1.93835 0.00001 0.00000 -0.00001 -0.00001 1.93834 A9 1.93246 -0.00000 0.00000 -0.00001 -0.00001 1.93245 A10 1.88959 -0.00000 0.00000 0.00006 0.00006 1.88965 A11 1.94190 0.00001 -0.00000 0.00006 0.00006 1.94196 A12 1.93982 0.00001 -0.00000 0.00004 0.00004 1.93986 A13 1.94032 0.00000 -0.00000 0.00001 0.00001 1.94033 A14 1.88059 -0.00001 0.00000 -0.00004 -0.00004 1.88056 A15 1.88064 -0.00001 0.00000 -0.00005 -0.00005 1.88059 A16 1.87772 -0.00001 0.00000 -0.00003 -0.00003 1.87769 A17 1.96801 -0.00001 0.00000 -0.00006 -0.00006 1.96795 A18 1.90970 0.00001 0.00000 0.00001 0.00001 1.90971 A19 1.90914 0.00001 -0.00000 0.00006 0.00006 1.90921 A20 1.90989 0.00000 0.00000 -0.00002 -0.00002 1.90987 A21 1.91081 0.00000 -0.00000 0.00001 0.00001 1.91082 A22 1.85272 -0.00000 -0.00000 -0.00000 -0.00000 1.85272 A23 1.96384 -0.00000 -0.00000 0.00001 0.00001 1.96384 A24 1.89825 0.00000 0.00000 0.00002 0.00002 1.89827 A25 1.89403 0.00000 0.00000 -0.00004 -0.00004 1.89399 A26 1.92036 0.00000 -0.00000 0.00004 0.00004 1.92040 A27 1.92219 -0.00000 -0.00000 -0.00005 -0.00005 1.92214 A28 1.86211 0.00000 -0.00000 0.00001 0.00001 1.86213 A29 1.92821 -0.00003 -0.00000 -0.00032 -0.00032 1.92789 A30 1.91976 0.00005 -0.00000 0.00035 0.00035 1.92010 A31 1.90903 0.00001 0.00000 0.00009 0.00009 1.90912 A32 1.91944 -0.00000 -0.00000 0.00007 0.00007 1.91951 A33 1.92119 0.00000 0.00000 -0.00002 -0.00002 1.92117 A34 1.86519 -0.00002 0.00000 -0.00015 -0.00015 1.86505 D1 -1.25664 0.00827 0.00000 0.00000 0.00000 -1.25664 D2 1.98519 0.00507 0.00008 -0.00010 -0.00002 1.98516 D3 0.02929 -0.00164 0.00000 -0.00049 -0.00049 0.02880 D4 2.15156 -0.00163 -0.00000 -0.00039 -0.00039 2.15117 D5 -2.08812 -0.00163 -0.00000 -0.00031 -0.00031 -2.08843 D6 3.06735 0.00162 -0.00008 -0.00033 -0.00041 3.06694 D7 -1.09357 0.00163 -0.00008 -0.00022 -0.00031 -1.09388 D8 0.94994 0.00163 -0.00008 -0.00015 -0.00023 0.94971 D9 3.00080 -0.00001 -0.00006 -0.00156 -0.00162 2.99918 D10 0.88590 0.00001 -0.00007 -0.00142 -0.00148 0.88442 D11 -1.17765 -0.00002 -0.00007 -0.00160 -0.00167 -1.17931 D12 3.12200 0.00001 -0.00001 0.00009 0.00008 3.12208 D13 0.98977 0.00000 -0.00001 0.00002 0.00001 0.98978 D14 -1.02960 0.00000 -0.00001 0.00001 0.00000 -1.02960 D15 -1.06465 0.00000 -0.00001 -0.00004 -0.00005 -1.06470 D16 3.08631 -0.00000 -0.00001 -0.00012 -0.00012 3.08618 D17 1.06693 -0.00000 -0.00001 -0.00012 -0.00013 1.06680 D18 1.03523 0.00000 -0.00000 0.00002 0.00001 1.03524 D19 -1.09700 -0.00000 -0.00000 -0.00006 -0.00006 -1.09706 D20 -3.11637 -0.00000 -0.00000 -0.00006 -0.00006 -3.11644 D21 3.14130 0.00000 -0.00000 0.00012 0.00012 3.14143 D22 -1.01206 -0.00000 -0.00000 0.00006 0.00006 -1.01200 D23 1.01072 0.00000 -0.00000 0.00010 0.00010 1.01081 D24 -1.04605 0.00000 -0.00000 0.00014 0.00014 -1.04591 D25 1.08376 -0.00000 -0.00000 0.00008 0.00008 1.08385 D26 3.10654 0.00000 -0.00000 0.00012 0.00012 3.10666 D27 1.04508 0.00000 -0.00000 0.00014 0.00014 1.04522 D28 -3.10829 -0.00000 -0.00000 0.00008 0.00008 -3.10821 D29 -1.08551 0.00000 -0.00000 0.00012 0.00012 -1.08539 D30 3.14014 -0.00000 -0.00000 0.00031 0.00031 3.14044 D31 -1.02337 0.00000 -0.00000 0.00037 0.00037 -1.02300 D32 1.02456 0.00000 -0.00000 0.00038 0.00038 1.02494 D33 1.01043 -0.00000 -0.00000 0.00035 0.00035 1.01078 D34 3.13010 0.00000 -0.00000 0.00041 0.00041 3.13052 D35 -1.10515 0.00000 -0.00000 0.00043 0.00042 -1.10472 D36 -1.01340 0.00000 -0.00000 0.00036 0.00036 -1.01304 D37 1.10628 0.00000 -0.00000 0.00042 0.00042 1.10670 D38 -3.12897 0.00000 -0.00000 0.00043 0.00043 -3.12854 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003763 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-1.116923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.467074 -0.123872 3.079460 2 6 0 0.006071 -0.281190 1.982030 3 8 0 1.310921 -0.679324 1.788507 4 6 0 2.325051 0.301391 2.079743 5 6 0 6.212965 -0.089376 2.199886 6 6 0 4.841963 0.590637 2.273137 7 6 0 3.683494 -0.378833 2.004130 8 6 0 -0.762373 -0.210839 0.684572 9 1 0 -1.808882 0.032606 0.873871 10 1 0 -0.316076 0.542183 0.024522 11 1 0 -0.688010 -1.172656 0.165306 12 1 0 2.149266 0.721142 3.078382 13 1 0 2.257176 1.118131 1.345420 14 1 0 3.796185 -0.833116 1.010929 15 1 0 3.702536 -1.201058 2.730857 16 1 0 4.713372 1.047825 3.264178 17 1 0 4.804914 1.416282 1.548317 18 1 0 7.021298 0.623937 2.395313 19 1 0 6.294004 -0.896741 2.937527 20 1 0 6.385582 -0.527128 1.209246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205391 0.000000 3 O 2.266352 1.377895 0.000000 4 C 2.996038 2.393035 1.440514 0.000000 5 C 6.737787 6.213678 4.954524 3.909349 0.000000 6 C 5.417246 4.922466 3.783639 2.540848 1.532133 7 C 4.295178 3.678785 2.401227 1.521115 2.553494 8 C 2.414591 1.509587 2.395141 3.426525 7.139067 9 H 2.586418 2.149544 3.328149 4.314601 8.131619 10 H 3.130348 2.147920 2.692739 3.355215 6.910821 11 H 3.105004 2.139379 2.621809 3.862178 7.275745 12 H 2.749416 2.607670 2.080362 1.097438 4.235841 13 H 3.459914 2.725958 2.079080 1.100410 4.223322 14 H 4.791370 3.951281 2.608605 2.143293 2.794208 15 H 4.320590 3.882106 2.622985 2.139805 2.796431 16 H 5.314510 5.056567 4.091127 2.768416 2.162110 17 H 5.701784 5.108661 4.081329 2.770400 2.161979 18 H 7.556652 7.085440 5.888557 4.717876 1.095631 19 H 6.806589 6.389834 5.118460 4.233663 1.096595 20 H 7.114718 6.430851 5.109882 4.234634 1.096718 6 7 8 9 10 6 C 0.000000 7 C 1.534368 0.000000 8 C 5.880007 4.640603 0.000000 9 H 6.819317 5.622541 1.091000 0.000000 10 H 5.627076 4.556718 1.096308 1.791517 0.000000 11 H 6.175172 4.808479 1.095563 1.791947 1.760348 12 H 2.813550 2.172054 3.882854 4.582673 3.928867 13 H 2.796432 2.170066 3.364604 4.234803 2.949257 14 H 2.171150 1.097962 4.612395 5.673186 4.446924 15 H 2.172089 1.097519 5.010312 5.945254 5.149017 16 H 1.098962 2.164191 6.182426 7.020259 6.003865 17 H 1.099285 2.165130 5.864151 6.790563 5.413921 18 H 2.183011 3.507065 8.013053 8.979785 7.711315 19 H 2.182231 2.820323 7.439001 8.413033 7.365410 20 H 2.182664 2.820481 7.174161 8.220403 6.889065 11 12 13 14 15 11 H 0.000000 12 H 4.485824 0.000000 13 H 3.913374 1.781124 0.000000 14 H 4.575846 3.066337 2.507548 0.000000 15 H 5.085247 2.495651 3.063844 1.761335 0.000000 16 H 6.611238 2.591502 3.117607 3.075110 2.522637 17 H 6.227964 3.142735 2.573136 2.523116 3.076379 18 H 8.223995 4.920643 4.903402 3.800115 3.802286 19 H 7.517304 4.451544 4.784401 3.155143 2.617447 20 H 7.179291 4.795646 4.446252 2.614945 3.157249 16 17 18 19 20 16 H 0.000000 17 H 1.757361 0.000000 18 H 2.502224 2.501513 0.000000 19 H 2.527140 3.081780 1.770711 0.000000 20 H 3.082127 2.527909 1.770830 1.769734 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5797149 0.6955136 0.6655016 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0837084063 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000256 0.000591 -0.000181 Rot= 1.000000 -0.000165 -0.000005 -0.000047 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317113106 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002010185 0.006643490 -0.000084838 2 6 -0.002848692 -0.010578773 0.002502785 3 8 0.000613877 0.005703419 -0.007592410 4 6 0.000221901 -0.001766619 0.005169319 5 6 -0.000008323 0.000003912 -0.000001629 6 6 0.000003100 0.000000388 0.000001513 7 6 0.000004475 -0.000003289 -0.000001965 8 6 -0.000002232 0.000001723 0.000014557 9 1 0.000000615 -0.000001568 -0.000000488 10 1 -0.000002325 -0.000000539 -0.000003749 11 1 0.000003546 0.000000013 -0.000004182 12 1 0.000001635 0.000001395 -0.000001216 13 1 -0.000001194 -0.000002274 -0.000000358 14 1 -0.000001354 0.000001159 0.000001197 15 1 -0.000000356 0.000001419 0.000001445 16 1 -0.000002027 -0.000001567 -0.000000530 17 1 0.000001175 0.000000180 0.000000670 18 1 0.000002728 -0.000000857 0.000000386 19 1 0.000001296 -0.000001154 0.000000422 20 1 0.000001969 -0.000000457 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.010578773 RMS 0.002217042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008272835 RMS 0.001101151 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-07 DEPred=-1.12D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.28D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00156 0.00214 0.00235 0.00256 0.00318 Eigenvalues --- 0.03549 0.03646 0.04012 0.04154 0.04623 Eigenvalues --- 0.05143 0.05419 0.05469 0.05790 0.06175 Eigenvalues --- 0.06542 0.07951 0.08251 0.10733 0.11179 Eigenvalues --- 0.12651 0.12913 0.14183 0.14292 0.14488 Eigenvalues --- 0.14973 0.15526 0.15794 0.16600 0.17578 Eigenvalues --- 0.20827 0.21580 0.23830 0.25952 0.29141 Eigenvalues --- 0.29598 0.31407 0.33064 0.34005 0.34063 Eigenvalues --- 0.34208 0.34445 0.34708 0.34786 0.34841 Eigenvalues --- 0.34864 0.35008 0.35052 0.35377 0.35567 Eigenvalues --- 0.36433 0.41555 0.897861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27948743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59382 -0.59382 Iteration 1 RMS(Cart)= 0.00064161 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27786 0.00000 0.00003 -0.00003 0.00001 2.27787 R2 2.60384 -0.00000 -0.00011 0.00010 -0.00002 2.60383 R3 2.85271 -0.00001 0.00008 -0.00009 -0.00002 2.85269 R4 2.72218 -0.00000 0.00003 -0.00003 0.00000 2.72218 R5 2.87449 0.00000 -0.00000 0.00001 0.00001 2.87450 R6 2.07386 -0.00000 0.00001 -0.00001 -0.00000 2.07385 R7 2.07947 -0.00000 -0.00004 0.00003 -0.00001 2.07947 R8 2.89531 -0.00000 0.00000 -0.00001 -0.00001 2.89530 R9 2.07044 0.00000 0.00000 0.00000 0.00000 2.07045 R10 2.07226 0.00000 0.00001 -0.00001 0.00000 2.07227 R11 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R12 2.89954 -0.00000 -0.00001 0.00001 -0.00000 2.89953 R13 2.07674 -0.00000 -0.00000 0.00000 -0.00000 2.07673 R14 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 R15 2.07485 -0.00000 -0.00000 -0.00000 -0.00001 2.07484 R16 2.07401 -0.00000 -0.00000 0.00000 -0.00000 2.07401 R17 2.06169 -0.00000 -0.00002 0.00002 -0.00000 2.06169 R18 2.07172 0.00000 -0.00002 0.00003 0.00002 2.07174 R19 2.07031 0.00000 0.00002 -0.00003 -0.00000 2.07031 A1 2.13802 -0.00023 0.00015 -0.00014 0.00001 2.13803 A2 2.18536 0.00044 -0.00032 0.00028 -0.00004 2.18532 A3 1.95499 0.00009 0.00017 -0.00014 0.00003 1.95502 A4 2.02815 0.00000 0.00004 0.00001 0.00004 2.02819 A5 1.89043 -0.00000 -0.00013 0.00012 -0.00001 1.89042 A6 1.90880 0.00000 0.00001 0.00002 0.00003 1.90883 A7 1.90389 -0.00000 0.00010 -0.00014 -0.00004 1.90385 A8 1.93834 -0.00000 -0.00001 -0.00001 -0.00001 1.93833 A9 1.93245 0.00000 -0.00001 0.00002 0.00001 1.93246 A10 1.88965 -0.00000 0.00004 -0.00002 0.00002 1.88967 A11 1.94196 0.00000 0.00003 -0.00001 0.00002 1.94198 A12 1.93986 0.00000 0.00002 -0.00002 0.00000 1.93986 A13 1.94033 0.00000 0.00001 0.00000 0.00001 1.94034 A14 1.88056 -0.00000 -0.00002 0.00001 -0.00002 1.88054 A15 1.88059 -0.00000 -0.00003 0.00002 -0.00001 1.88058 A16 1.87769 -0.00000 -0.00002 0.00001 -0.00001 1.87768 A17 1.96795 -0.00000 -0.00003 0.00002 -0.00001 1.96794 A18 1.90971 0.00000 0.00000 0.00001 0.00002 1.90973 A19 1.90921 -0.00000 0.00004 -0.00004 -0.00001 1.90920 A20 1.90987 -0.00000 -0.00001 -0.00001 -0.00002 1.90985 A21 1.91082 0.00000 0.00001 0.00001 0.00002 1.91084 A22 1.85272 -0.00000 -0.00000 0.00001 0.00001 1.85272 A23 1.96384 0.00000 0.00000 0.00001 0.00002 1.96386 A24 1.89827 -0.00000 0.00001 -0.00003 -0.00002 1.89825 A25 1.89399 -0.00000 -0.00002 0.00001 -0.00001 1.89398 A26 1.92040 0.00000 0.00003 -0.00001 0.00001 1.92041 A27 1.92214 -0.00000 -0.00003 0.00001 -0.00001 1.92213 A28 1.86213 0.00000 0.00001 0.00001 0.00001 1.86214 A29 1.92789 0.00000 -0.00019 0.00019 -0.00000 1.92789 A30 1.92010 0.00001 0.00021 -0.00021 -0.00000 1.92010 A31 1.90912 -0.00000 0.00005 -0.00001 0.00004 1.90916 A32 1.91951 -0.00000 0.00004 -0.00010 -0.00006 1.91945 A33 1.92117 0.00000 -0.00001 0.00007 0.00006 1.92123 A34 1.86505 -0.00000 -0.00009 0.00004 -0.00004 1.86500 D1 -1.25664 0.00827 0.00000 0.00000 0.00000 -1.25664 D2 1.98516 0.00507 -0.00001 0.00009 0.00007 1.98523 D3 0.02880 -0.00163 -0.00029 -0.00061 -0.00090 0.02790 D4 2.15117 -0.00163 -0.00023 -0.00075 -0.00098 2.15019 D5 -2.08843 -0.00163 -0.00019 -0.00082 -0.00101 -2.08944 D6 3.06694 0.00163 -0.00024 -0.00072 -0.00097 3.06597 D7 -1.09388 0.00163 -0.00018 -0.00086 -0.00104 -1.09492 D8 0.94971 0.00163 -0.00014 -0.00093 -0.00107 0.94864 D9 2.99918 -0.00000 -0.00096 0.00015 -0.00081 2.99837 D10 0.88442 -0.00000 -0.00088 0.00007 -0.00081 0.88361 D11 -1.17931 -0.00000 -0.00099 0.00017 -0.00082 -1.18014 D12 3.12208 -0.00000 0.00005 -0.00014 -0.00009 3.12199 D13 0.98978 -0.00000 0.00001 -0.00011 -0.00011 0.98967 D14 -1.02960 -0.00000 0.00000 -0.00011 -0.00011 -1.02970 D15 -1.06470 0.00000 -0.00003 -0.00004 -0.00007 -1.06477 D16 3.08618 0.00000 -0.00007 -0.00001 -0.00008 3.08610 D17 1.06680 0.00000 -0.00008 -0.00001 -0.00008 1.06672 D18 1.03524 0.00000 0.00001 -0.00005 -0.00005 1.03520 D19 -1.09706 0.00000 -0.00003 -0.00003 -0.00006 -1.09712 D20 -3.11644 0.00000 -0.00004 -0.00002 -0.00006 -3.11650 D21 3.14143 0.00000 0.00007 -0.00000 0.00007 3.14149 D22 -1.01200 -0.00000 0.00004 0.00001 0.00005 -1.01196 D23 1.01081 0.00000 0.00006 -0.00000 0.00006 1.01087 D24 -1.04591 0.00000 0.00008 -0.00002 0.00007 -1.04585 D25 1.08385 -0.00000 0.00005 -0.00001 0.00004 1.08389 D26 3.10666 0.00000 0.00007 -0.00002 0.00005 3.10672 D27 1.04522 0.00000 0.00008 -0.00002 0.00006 1.04528 D28 -3.10821 -0.00000 0.00005 -0.00001 0.00004 -3.10817 D29 -1.08539 -0.00000 0.00007 -0.00002 0.00005 -1.08534 D30 3.14044 0.00000 0.00018 -0.00010 0.00008 3.14052 D31 -1.02300 0.00000 0.00022 -0.00014 0.00008 -1.02292 D32 1.02494 0.00000 0.00023 -0.00013 0.00010 1.02504 D33 1.01078 -0.00000 0.00021 -0.00013 0.00008 1.01086 D34 3.13052 -0.00000 0.00024 -0.00016 0.00008 3.13060 D35 -1.10472 0.00000 0.00025 -0.00015 0.00010 -1.10462 D36 -1.01304 -0.00000 0.00021 -0.00014 0.00008 -1.01296 D37 1.10670 -0.00000 0.00025 -0.00017 0.00008 1.10677 D38 -3.12854 0.00000 0.00026 -0.00016 0.00009 -3.12845 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002451 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.931537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.466677 -0.124492 3.079606 2 6 0 0.006186 -0.281357 1.981986 3 8 0 1.311033 -0.679221 1.787952 4 6 0 2.325143 0.301506 2.079228 5 6 0 6.213013 -0.089479 2.200184 6 6 0 4.842052 0.590645 2.273061 7 6 0 3.683569 -0.378821 2.004104 8 6 0 -0.762694 -0.210744 0.684810 9 1 0 -1.809386 0.031515 0.874602 10 1 0 -0.317373 0.543301 0.025255 11 1 0 -0.687467 -1.172023 0.164680 12 1 0 2.149155 0.721504 3.077725 13 1 0 2.257476 1.118060 1.344683 14 1 0 3.796421 -0.833416 1.011068 15 1 0 3.702402 -1.200813 2.731098 16 1 0 4.713316 1.048064 3.263974 17 1 0 4.805184 1.416125 1.548044 18 1 0 7.021380 0.623794 2.395630 19 1 0 6.293862 -0.896720 2.937986 20 1 0 6.385790 -0.527430 1.209657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205394 0.000000 3 O 2.266351 1.377886 0.000000 4 C 2.996079 2.393062 1.440516 0.000000 5 C 6.737423 6.213624 4.954507 3.909352 0.000000 6 C 5.417060 4.922470 3.783647 2.540867 1.532127 7 C 4.294873 3.678741 2.401227 1.521121 2.553479 8 C 2.414562 1.509579 2.395149 3.426592 7.139436 9 H 2.586358 2.149533 3.328118 4.314899 8.132079 10 H 3.130064 2.147917 2.693208 3.355616 6.912067 11 H 3.105296 2.139403 2.621426 3.861684 7.275425 12 H 2.749235 2.607429 2.080383 1.097436 4.235884 13 H 3.460477 2.726321 2.079053 1.100407 4.223305 14 H 4.791182 3.951370 2.608539 2.143286 2.794165 15 H 4.319855 3.881827 2.623018 2.139799 2.796445 16 H 5.314246 5.056474 4.091172 2.768455 2.162116 17 H 5.701904 5.108828 4.081314 2.770403 2.161970 18 H 7.556372 7.085431 5.888563 4.717904 1.095634 19 H 6.805974 6.389638 5.118443 4.233667 1.096598 20 H 7.114448 6.430893 5.109855 4.234636 1.096721 6 7 8 9 10 6 C 0.000000 7 C 1.534368 0.000000 8 C 5.880301 4.640909 0.000000 9 H 6.819820 5.622874 1.090997 0.000000 10 H 5.628014 4.557816 1.096316 1.791486 0.000000 11 H 6.174776 4.808182 1.095561 1.791981 1.760325 12 H 2.813593 2.172051 3.882524 4.582563 3.928497 13 H 2.796442 2.170076 3.364903 4.235672 2.949760 14 H 2.171157 1.097959 4.612991 5.673782 4.448649 15 H 2.172078 1.097518 5.010450 5.945168 5.149962 16 H 1.098960 2.164175 6.182505 7.020550 6.004325 17 H 1.099284 2.165142 5.864566 6.791407 5.414914 18 H 2.183023 3.507065 8.013436 8.980353 7.712486 19 H 2.182231 2.820280 7.439243 8.413192 7.366552 20 H 2.182669 2.820501 7.174718 8.221046 6.890694 11 12 13 14 15 11 H 0.000000 12 H 4.485276 0.000000 13 H 3.912745 1.781130 0.000000 14 H 4.575618 3.066323 2.507570 0.000000 15 H 5.085104 2.495602 3.063842 1.761342 0.000000 16 H 6.610815 2.591574 3.117648 3.075102 2.522569 17 H 6.227473 3.142756 2.573133 2.523169 3.076379 18 H 8.223650 4.920709 4.903424 3.800110 3.802282 19 H 7.517046 4.451603 4.784387 3.155033 2.617430 20 H 7.179028 4.795685 4.446217 2.614937 3.157340 16 17 18 19 20 16 H 0.000000 17 H 1.757363 0.000000 18 H 2.502235 2.501542 0.000000 19 H 2.527167 3.081777 1.770705 0.000000 20 H 3.082137 2.527890 1.770825 1.769730 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5801661 0.6955027 0.6655006 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0833343076 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000061 0.000290 -0.000017 Rot= 1.000000 -0.000073 -0.000007 -0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317113136 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002014855 0.006648507 -0.000082411 2 6 -0.002857718 -0.010591936 0.002504364 3 8 0.000613839 0.005713643 -0.007588980 4 6 0.000227969 -0.001771266 0.005165779 5 6 -0.000001695 0.000000778 -0.000000051 6 6 0.000001185 0.000000226 0.000000074 7 6 0.000001298 0.000000001 -0.000000658 8 6 0.000000223 0.000000269 0.000003181 9 1 -0.000000068 0.000000206 -0.000000562 10 1 -0.000000153 0.000000377 -0.000000514 11 1 0.000000379 -0.000000191 -0.000000676 12 1 -0.000000463 -0.000000869 0.000000051 13 1 -0.000000091 -0.000000057 -0.000000106 14 1 -0.000000011 0.000000301 -0.000000111 15 1 -0.000000178 0.000000168 -0.000000002 16 1 -0.000000248 -0.000000311 0.000000180 17 1 -0.000000128 0.000000325 0.000000415 18 1 0.000000385 -0.000000128 0.000000146 19 1 0.000000495 -0.000000397 0.000000028 20 1 0.000000125 0.000000353 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010591936 RMS 0.002218807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008279437 RMS 0.001102022 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-08 DEPred=-2.93D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.85D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00158 0.00214 0.00233 0.00255 0.00316 Eigenvalues --- 0.03539 0.03665 0.04012 0.04153 0.04623 Eigenvalues --- 0.05141 0.05419 0.05469 0.05784 0.06178 Eigenvalues --- 0.06544 0.07950 0.08246 0.10728 0.11179 Eigenvalues --- 0.12662 0.12914 0.14175 0.14296 0.14495 Eigenvalues --- 0.14969 0.15527 0.15674 0.16605 0.17566 Eigenvalues --- 0.20802 0.21612 0.23890 0.26000 0.29154 Eigenvalues --- 0.29600 0.31425 0.33074 0.33959 0.34047 Eigenvalues --- 0.34210 0.34459 0.34690 0.34790 0.34841 Eigenvalues --- 0.34864 0.35012 0.35052 0.35354 0.35567 Eigenvalues --- 0.36433 0.41573 0.897891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.10564113D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99430 0.02956 -0.02386 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27787 -0.00000 0.00000 -0.00000 -0.00000 2.27786 R2 2.60383 0.00000 -0.00000 0.00001 0.00000 2.60383 R3 2.85269 -0.00000 0.00000 -0.00001 -0.00001 2.85268 R4 2.72218 -0.00000 0.00000 -0.00000 -0.00000 2.72218 R5 2.87450 0.00000 -0.00000 0.00000 0.00000 2.87450 R6 2.07385 -0.00000 0.00000 -0.00000 -0.00000 2.07385 R7 2.07947 0.00000 -0.00000 0.00000 0.00000 2.07947 R8 2.89530 -0.00000 0.00000 -0.00000 -0.00000 2.89530 R9 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R10 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R11 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R12 2.89953 0.00000 -0.00000 0.00000 0.00000 2.89954 R13 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 R14 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 R15 2.07484 -0.00000 -0.00000 -0.00000 -0.00000 2.07484 R16 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 R17 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R18 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 R19 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 A1 2.13803 -0.00023 0.00001 -0.00001 0.00000 2.13803 A2 2.18532 0.00045 -0.00001 0.00001 -0.00000 2.18532 A3 1.95502 0.00009 0.00001 -0.00001 0.00000 1.95502 A4 2.02819 0.00000 0.00000 0.00000 0.00000 2.02819 A5 1.89042 0.00000 -0.00001 0.00001 0.00001 1.89043 A6 1.90883 -0.00000 0.00000 -0.00001 -0.00000 1.90883 A7 1.90385 -0.00000 0.00000 -0.00001 -0.00000 1.90385 A8 1.93833 -0.00000 -0.00000 -0.00000 -0.00000 1.93833 A9 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A10 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A11 1.94198 0.00000 0.00000 0.00000 0.00000 1.94199 A12 1.93986 0.00000 0.00000 0.00000 0.00000 1.93986 A13 1.94034 -0.00000 0.00000 -0.00000 -0.00000 1.94034 A14 1.88054 -0.00000 -0.00000 -0.00000 -0.00000 1.88054 A15 1.88058 -0.00000 -0.00000 -0.00000 -0.00000 1.88057 A16 1.87768 -0.00000 -0.00000 -0.00000 -0.00000 1.87768 A17 1.96794 -0.00000 -0.00000 -0.00000 -0.00000 1.96794 A18 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A19 1.90920 0.00000 0.00000 0.00000 0.00000 1.90920 A20 1.90985 0.00000 -0.00000 -0.00000 -0.00000 1.90985 A21 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A22 1.85272 -0.00000 -0.00000 0.00000 0.00000 1.85272 A23 1.96386 0.00000 0.00000 0.00000 0.00000 1.96386 A24 1.89825 -0.00000 0.00000 0.00000 0.00000 1.89826 A25 1.89398 -0.00000 -0.00000 -0.00000 -0.00000 1.89397 A26 1.92041 -0.00000 0.00000 0.00000 0.00000 1.92041 A27 1.92213 -0.00000 -0.00000 -0.00000 -0.00000 1.92213 A28 1.86214 0.00000 0.00000 0.00000 0.00000 1.86214 A29 1.92789 0.00000 -0.00001 0.00001 0.00001 1.92790 A30 1.92010 0.00000 0.00001 -0.00001 0.00000 1.92010 A31 1.90916 -0.00000 0.00000 -0.00000 -0.00000 1.90916 A32 1.91945 -0.00000 0.00000 -0.00001 -0.00000 1.91945 A33 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A34 1.86500 -0.00000 -0.00000 -0.00000 -0.00000 1.86500 D1 -1.25664 0.00828 0.00000 0.00000 0.00000 -1.25664 D2 1.98523 0.00507 -0.00000 0.00001 0.00000 1.98523 D3 0.02790 -0.00163 -0.00001 0.00001 0.00000 0.02790 D4 2.15019 -0.00163 -0.00000 0.00000 0.00000 2.15019 D5 -2.08944 -0.00163 -0.00000 -0.00000 -0.00000 -2.08944 D6 3.06597 0.00163 -0.00000 0.00001 -0.00000 3.06597 D7 -1.09492 0.00163 -0.00000 0.00000 0.00000 -1.09492 D8 0.94864 0.00163 0.00000 -0.00000 -0.00000 0.94863 D9 2.99837 -0.00000 -0.00003 -0.00000 -0.00004 2.99833 D10 0.88361 -0.00000 -0.00003 -0.00001 -0.00004 0.88357 D11 -1.18014 0.00000 -0.00004 -0.00000 -0.00004 -1.18018 D12 3.12199 0.00000 0.00000 0.00000 0.00000 3.12199 D13 0.98967 0.00000 0.00000 -0.00000 -0.00000 0.98967 D14 -1.02970 0.00000 0.00000 -0.00000 -0.00000 -1.02971 D15 -1.06477 0.00000 -0.00000 0.00000 0.00000 -1.06477 D16 3.08610 -0.00000 -0.00000 -0.00000 -0.00000 3.08610 D17 1.06672 -0.00000 -0.00000 -0.00000 -0.00000 1.06672 D18 1.03520 0.00000 0.00000 0.00000 0.00000 1.03520 D19 -1.09712 -0.00000 -0.00000 0.00000 -0.00000 -1.09712 D20 -3.11650 -0.00000 -0.00000 -0.00000 -0.00000 -3.11650 D21 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D22 -1.01196 -0.00000 0.00000 -0.00000 -0.00000 -1.01196 D23 1.01087 0.00000 0.00000 -0.00000 -0.00000 1.01087 D24 -1.04585 0.00000 0.00000 -0.00000 0.00000 -1.04584 D25 1.08389 -0.00000 0.00000 -0.00000 -0.00000 1.08389 D26 3.10672 0.00000 0.00000 -0.00000 0.00000 3.10672 D27 1.04528 0.00000 0.00000 -0.00000 0.00000 1.04528 D28 -3.10817 -0.00000 0.00000 -0.00000 -0.00000 -3.10817 D29 -1.08534 0.00000 0.00000 -0.00000 0.00000 -1.08534 D30 3.14052 -0.00000 0.00001 -0.00000 0.00000 3.14053 D31 -1.02292 0.00000 0.00001 0.00000 0.00001 -1.02291 D32 1.02504 0.00000 0.00001 0.00000 0.00001 1.02505 D33 1.01086 -0.00000 0.00001 -0.00000 0.00001 1.01087 D34 3.13060 0.00000 0.00001 0.00000 0.00001 3.13061 D35 -1.10462 0.00000 0.00001 0.00000 0.00001 -1.10461 D36 -1.01296 -0.00000 0.00001 -0.00000 0.00001 -1.01296 D37 1.10677 0.00000 0.00001 0.00000 0.00001 1.10678 D38 -3.12845 0.00000 0.00001 0.00000 0.00001 -3.12844 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.282365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2054 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3779 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4405 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0974 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1004 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5001 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.2099 -DE/DX = 0.0004 ! ! A3 A(3,2,8) 112.0142 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.2069 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3131 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3679 -DE/DX = 0.0 ! ! A7 A(3,4,13) 109.0827 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.058 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.7219 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.2698 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2674 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1459 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1735 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7471 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.749 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5832 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7547 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4192 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.389 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4264 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4831 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1532 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5209 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7619 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5168 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0315 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1299 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6928 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.46 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.0137 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.3869 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9764 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.0782 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8569 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -71.9999 -DE/DX = 0.0083 ! ! D2 D(8,2,3,4) 113.7454 -DE/DX = 0.0051 ! ! D3 D(1,2,8,9) 1.5984 -DE/DX = -0.0016 ! ! D4 D(1,2,8,10) 123.1969 -DE/DX = -0.0016 ! ! D5 D(1,2,8,11) -119.7159 -DE/DX = -0.0016 ! ! D6 D(3,2,8,9) 175.6672 -DE/DX = 0.0016 ! ! D7 D(3,2,8,10) -62.7343 -DE/DX = 0.0016 ! ! D8 D(3,2,8,11) 54.3529 -DE/DX = 0.0016 ! ! D9 D(2,3,4,7) 171.7938 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 50.627 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -67.617 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.8769 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.7042 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.9977 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.0069 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.8205 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.1185 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.3125 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.8602 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.5622 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9943 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9809 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9186 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9226 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1022 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0017 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8902 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.085 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1855 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9387 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.6092 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7304 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.918 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3701 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.2903 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0386 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4135 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01422075 RMS(Int)= 0.00406221 Iteration 2 RMS(Cart)= 0.00015747 RMS(Int)= 0.00406053 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00406053 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406053 Iteration 1 RMS(Cart)= 0.00540536 RMS(Int)= 0.00154484 Iteration 2 RMS(Cart)= 0.00205658 RMS(Int)= 0.00171735 Iteration 3 RMS(Cart)= 0.00078282 RMS(Int)= 0.00185986 Iteration 4 RMS(Cart)= 0.00029803 RMS(Int)= 0.00192250 Iteration 5 RMS(Cart)= 0.00011347 RMS(Int)= 0.00194741 Iteration 6 RMS(Cart)= 0.00004320 RMS(Int)= 0.00195704 Iteration 7 RMS(Cart)= 0.00001645 RMS(Int)= 0.00196073 Iteration 8 RMS(Cart)= 0.00000626 RMS(Int)= 0.00196214 Iteration 9 RMS(Cart)= 0.00000238 RMS(Int)= 0.00196268 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00196288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.445694 -0.069275 3.071304 2 6 0 0.008252 -0.269846 1.972747 3 8 0 1.312652 -0.666721 1.773737 4 6 0 2.328071 0.307442 2.082020 5 6 0 6.215134 -0.092056 2.201066 6 6 0 4.845237 0.589134 2.283393 7 6 0 3.685441 -0.373888 1.997437 8 6 0 -0.774524 -0.228170 0.682625 9 1 0 -1.817385 0.026386 0.877380 10 1 0 -0.331482 0.505026 -0.001564 11 1 0 -0.711586 -1.203404 0.187371 12 1 0 2.151621 0.711511 3.086997 13 1 0 2.262633 1.135906 1.360714 14 1 0 3.798690 -0.812535 0.997289 15 1 0 3.702041 -1.207584 2.711050 16 1 0 4.716113 1.030655 3.281451 17 1 0 4.810601 1.426323 1.571803 18 1 0 7.024475 0.616584 2.408969 19 1 0 6.293766 -0.911292 2.925785 20 1 0 6.388328 -0.514195 1.203761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205455 0.000000 3 O 2.265480 1.377888 0.000000 4 C 2.968900 2.393065 1.440523 0.000000 5 C 6.717475 6.213625 4.954511 3.909352 0.000000 6 C 5.389643 4.922476 3.783659 2.540871 1.532128 7 C 4.279282 3.678744 2.401234 1.521124 2.553476 8 C 2.416436 1.509599 2.395653 3.445472 7.153986 9 H 2.589206 2.149542 3.328811 4.326078 8.141716 10 H 3.128160 2.147964 2.688468 3.384314 6.932984 11 H 3.110308 2.139454 2.627189 3.887397 7.298596 12 H 2.712180 2.607421 2.080395 1.097445 4.235886 13 H 3.422516 2.726345 2.079065 1.100416 4.223310 14 H 4.782131 3.951387 2.608548 2.143295 2.794167 15 H 4.316160 3.881820 2.623027 2.139807 2.796448 16 H 5.281880 5.056478 4.091190 2.768468 2.162123 17 H 5.666918 5.108846 4.081331 2.770411 2.161981 18 H 7.530771 7.085438 5.888574 4.717910 1.095639 19 H 6.793415 6.389635 5.118450 4.233674 1.096608 20 H 7.098558 6.430896 5.109856 4.234633 1.096729 6 7 8 9 10 6 C 0.000000 7 C 1.534375 0.000000 8 C 5.900182 4.652016 0.000000 9 H 6.832575 5.629906 1.091003 0.000000 10 H 5.659198 4.572107 1.096348 1.791520 0.000000 11 H 6.203610 4.826829 1.095590 1.792006 1.760372 12 H 2.813595 2.172058 3.902093 4.593997 3.968330 13 H 2.796450 2.170086 3.397769 4.255725 2.997206 14 H 2.171174 1.097968 4.621124 5.679654 4.448820 15 H 2.172091 1.097528 5.011326 5.945510 5.153699 16 H 1.098969 2.164190 6.203679 7.033826 6.044227 17 H 1.099294 2.165158 5.892504 6.809717 5.455757 18 H 2.183026 3.507070 8.032325 8.992918 7.741654 19 H 2.182243 2.820283 7.447090 8.418193 7.380328 20 H 2.182675 2.820497 7.187478 8.229974 6.902714 11 12 13 14 15 11 H 0.000000 12 H 4.502519 0.000000 13 H 3.961702 1.781147 0.000000 14 H 4.599058 3.066339 2.507583 0.000000 15 H 5.084198 2.495608 3.063861 1.761358 0.000000 16 H 6.635078 2.591579 3.117670 3.075128 2.522580 17 H 6.271097 3.142761 2.573138 2.523196 3.076403 18 H 8.251938 4.920715 4.903434 3.800119 3.802289 19 H 7.527231 4.451611 4.784401 3.155036 2.617430 20 H 7.205334 4.795687 4.446214 2.614930 3.157348 16 17 18 19 20 16 H 0.000000 17 H 1.757378 0.000000 18 H 2.502242 2.501552 0.000000 19 H 2.527182 3.081800 1.770717 0.000000 20 H 3.082152 2.527902 1.770839 1.769745 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.5973102 0.6961470 0.6653820 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1376233385 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009196 -0.008725 -0.011294 Rot= 0.999987 0.004828 0.000527 0.001583 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.317949519 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001041939 0.006018733 -0.000294183 2 6 -0.000796602 -0.007877555 0.003247677 3 8 -0.000390516 0.005247803 -0.009018081 4 6 0.000362866 -0.001773072 0.005947289 5 6 -0.000000314 0.000003032 -0.000005253 6 6 -0.000010156 -0.000009946 0.000012220 7 6 -0.000070369 -0.000036629 -0.000067115 8 6 -0.000047357 -0.001219170 0.000202096 9 1 0.000008091 -0.000137101 0.000087814 10 1 0.000117128 -0.000033607 0.000280303 11 1 -0.000116639 0.000030174 -0.000209879 12 1 -0.000038573 -0.000013964 -0.000167924 13 1 -0.000127532 -0.000159651 -0.000021890 14 1 0.000044430 -0.000019612 0.000006861 15 1 0.000029995 -0.000014122 0.000006717 16 1 -0.000007101 -0.000002498 -0.000012771 17 1 -0.000002163 -0.000003876 0.000005299 18 1 0.000001149 -0.000002597 -0.000000368 19 1 0.000000304 0.000002831 -0.000002265 20 1 0.000001419 0.000000828 0.000003453 ------------------------------------------------------------------- Cartesian Forces: Max 0.009018081 RMS 0.002082041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008216595 RMS 0.001126724 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.00214 0.00233 0.00255 0.00316 Eigenvalues --- 0.03539 0.03666 0.04012 0.04153 0.04623 Eigenvalues --- 0.05141 0.05419 0.05469 0.05785 0.06177 Eigenvalues --- 0.06543 0.07950 0.08245 0.10728 0.11179 Eigenvalues --- 0.12657 0.12912 0.14174 0.14296 0.14494 Eigenvalues --- 0.14969 0.15528 0.15675 0.16605 0.17566 Eigenvalues --- 0.20803 0.21628 0.23891 0.26015 0.29156 Eigenvalues --- 0.29600 0.31423 0.33076 0.33976 0.34057 Eigenvalues --- 0.34210 0.34460 0.34690 0.34790 0.34841 Eigenvalues --- 0.34864 0.35013 0.35052 0.35371 0.35568 Eigenvalues --- 0.36434 0.41576 0.897891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.01251910D-04 EMin= 1.57504202D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01811666 RMS(Int)= 0.00021881 Iteration 2 RMS(Cart)= 0.00032642 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002536 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000339 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27798 0.00034 0.00000 0.00069 0.00069 2.27867 R2 2.60383 -0.00064 0.00000 -0.00230 -0.00230 2.60153 R3 2.85273 -0.00033 0.00000 -0.00040 -0.00040 2.85233 R4 2.72219 -0.00002 0.00000 0.00102 0.00102 2.72321 R5 2.87451 0.00003 0.00000 0.00001 0.00001 2.87452 R6 2.07387 -0.00015 0.00000 -0.00064 -0.00064 2.07323 R7 2.07949 -0.00010 0.00000 -0.00054 -0.00054 2.07895 R8 2.89530 0.00000 0.00000 -0.00012 -0.00012 2.89519 R9 2.07046 -0.00000 0.00000 0.00001 0.00001 2.07047 R10 2.07229 -0.00000 0.00000 0.00004 0.00004 2.07233 R11 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 R12 2.89955 -0.00002 0.00000 0.00005 0.00005 2.89960 R13 2.07675 -0.00001 0.00000 -0.00003 -0.00003 2.07672 R14 2.07736 -0.00001 0.00000 -0.00001 -0.00001 2.07735 R15 2.07486 0.00001 0.00000 0.00001 0.00001 2.07487 R16 2.07403 0.00002 0.00000 0.00004 0.00004 2.07406 R17 2.06170 -0.00002 0.00000 -0.00005 -0.00005 2.06165 R18 2.07180 -0.00015 0.00000 -0.00006 -0.00006 2.07173 R19 2.07037 0.00006 0.00000 -0.00014 -0.00014 2.07023 A1 2.13654 0.00094 0.00000 0.00380 0.00366 2.14019 A2 2.18826 -0.00011 0.00000 -0.00248 -0.00260 2.18565 A3 1.95562 -0.00068 0.00000 -0.00341 -0.00354 1.95208 A4 2.02819 -0.00023 0.00000 0.00199 0.00199 2.03018 A5 1.89042 0.00001 0.00000 0.00059 0.00059 1.89101 A6 1.90883 0.00000 0.00000 -0.00022 -0.00022 1.90861 A7 1.90385 -0.00015 0.00000 -0.00267 -0.00267 1.90118 A8 1.93833 0.00006 0.00000 0.00062 0.00062 1.93895 A9 1.93246 0.00009 0.00000 0.00055 0.00055 1.93302 A10 1.88967 -0.00002 0.00000 0.00103 0.00103 1.89070 A11 1.94198 0.00000 0.00000 0.00014 0.00014 1.94212 A12 1.93987 -0.00000 0.00000 0.00012 0.00012 1.93999 A13 1.94034 0.00000 0.00000 -0.00001 -0.00001 1.94033 A14 1.88054 -0.00000 0.00000 -0.00011 -0.00011 1.88043 A15 1.88058 -0.00000 0.00000 -0.00009 -0.00009 1.88048 A16 1.87768 -0.00000 0.00000 -0.00006 -0.00006 1.87762 A17 1.96793 0.00001 0.00000 -0.00004 -0.00004 1.96789 A18 1.90973 0.00000 0.00000 0.00011 0.00011 1.90984 A19 1.90920 -0.00000 0.00000 0.00009 0.00009 1.90929 A20 1.90985 -0.00001 0.00000 -0.00010 -0.00010 1.90976 A21 1.91084 -0.00000 0.00000 -0.00003 -0.00003 1.91081 A22 1.85272 -0.00000 0.00000 -0.00003 -0.00003 1.85269 A23 1.96386 -0.00005 0.00000 -0.00016 -0.00016 1.96369 A24 1.89825 0.00005 0.00000 0.00040 0.00040 1.89866 A25 1.89397 0.00003 0.00000 0.00018 0.00018 1.89415 A26 1.92042 -0.00001 0.00000 -0.00019 -0.00019 1.92023 A27 1.92213 -0.00000 0.00000 -0.00022 -0.00022 1.92191 A28 1.86214 -0.00002 0.00000 0.00001 0.00001 1.86216 A29 1.92787 -0.00011 0.00000 -0.00040 -0.00040 1.92747 A30 1.92011 -0.00043 0.00000 -0.00070 -0.00070 1.91941 A31 1.90918 0.00043 0.00000 0.00075 0.00075 1.90993 A32 1.91946 0.00021 0.00000 -0.00027 -0.00027 1.91919 A33 1.92122 -0.00012 0.00000 0.00057 0.00057 1.92179 A34 1.86500 0.00002 0.00000 0.00008 0.00008 1.86508 D1 -1.19381 0.00822 0.00000 0.00000 0.00000 -1.19381 D2 2.02380 0.00621 0.00000 0.02872 0.02879 2.05258 D3 0.01549 -0.00107 0.00000 0.00047 0.00045 0.01593 D4 2.13778 -0.00116 0.00000 -0.00059 -0.00062 2.13717 D5 -2.10184 -0.00114 0.00000 -0.00046 -0.00049 -2.10233 D6 3.07838 0.00106 0.00000 -0.02894 -0.02891 3.04947 D7 -1.08251 0.00098 0.00000 -0.03000 -0.02997 -1.11249 D8 0.96105 0.00100 0.00000 -0.02988 -0.02985 0.93120 D9 2.99833 -0.00002 0.00000 -0.02391 -0.02391 2.97442 D10 0.88357 -0.00010 0.00000 -0.02490 -0.02489 0.85868 D11 -1.18018 0.00000 0.00000 -0.02445 -0.02445 -1.20463 D12 3.12199 -0.00006 0.00000 -0.00321 -0.00321 3.11878 D13 0.98967 -0.00005 0.00000 -0.00314 -0.00314 0.98653 D14 -1.02971 -0.00007 0.00000 -0.00347 -0.00347 -1.03318 D15 -1.06477 -0.00001 0.00000 -0.00273 -0.00273 -1.06750 D16 3.08610 0.00000 0.00000 -0.00266 -0.00266 3.08344 D17 1.06671 -0.00002 0.00000 -0.00299 -0.00299 1.06373 D18 1.03520 0.00007 0.00000 -0.00065 -0.00065 1.03456 D19 -1.09712 0.00008 0.00000 -0.00058 -0.00058 -1.09769 D20 -3.11650 0.00006 0.00000 -0.00091 -0.00091 -3.11740 D21 3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14138 D22 -1.01196 -0.00000 0.00000 -0.00019 -0.00019 -1.01215 D23 1.01087 0.00000 0.00000 -0.00011 -0.00011 1.01076 D24 -1.04585 -0.00000 0.00000 -0.00009 -0.00009 -1.04593 D25 1.08389 -0.00000 0.00000 -0.00016 -0.00016 1.08373 D26 3.10672 0.00000 0.00000 -0.00008 -0.00008 3.10663 D27 1.04528 -0.00000 0.00000 -0.00008 -0.00008 1.04520 D28 -3.10817 -0.00000 0.00000 -0.00015 -0.00015 -3.10833 D29 -1.08534 -0.00000 0.00000 -0.00008 -0.00008 -1.08542 D30 3.14053 -0.00000 0.00000 0.00023 0.00023 3.14076 D31 -1.02292 0.00002 0.00000 0.00050 0.00050 -1.02242 D32 1.02505 -0.00001 0.00000 0.00027 0.00027 1.02532 D33 1.01087 -0.00001 0.00000 0.00019 0.00019 1.01106 D34 3.13061 0.00001 0.00000 0.00045 0.00045 3.13106 D35 -1.10461 -0.00001 0.00000 0.00022 0.00022 -1.10438 D36 -1.01296 -0.00000 0.00000 0.00030 0.00030 -1.01266 D37 1.10678 0.00002 0.00000 0.00057 0.00057 1.10735 D38 -3.12844 -0.00001 0.00000 0.00034 0.00034 -3.12810 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.084708 0.001800 NO RMS Displacement 0.018111 0.001200 NO Predicted change in Energy=-5.154164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.436754 -0.080118 3.073028 2 6 0 0.012312 -0.259260 1.968379 3 8 0 1.314450 -0.649567 1.750854 4 6 0 2.333337 0.318521 2.069180 5 6 0 6.217636 -0.098804 2.210360 6 6 0 4.850463 0.588573 2.285047 7 6 0 3.687952 -0.369203 1.992441 8 6 0 -0.787553 -0.233466 0.688612 9 1 0 -1.835141 -0.012733 0.898540 10 1 0 -0.376308 0.518551 0.005053 11 1 0 -0.700389 -1.202336 0.184776 12 1 0 2.151280 0.721195 3.073350 13 1 0 2.275635 1.147550 1.348295 14 1 0 3.805312 -0.808553 0.993069 15 1 0 3.696800 -1.202802 2.706334 16 1 0 4.717589 1.030558 3.282389 17 1 0 4.823550 1.425988 1.573399 18 1 0 7.029118 0.606049 2.422762 19 1 0 6.288620 -0.918439 2.935447 20 1 0 6.394475 -0.521703 1.214018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205819 0.000000 3 O 2.266965 1.376670 0.000000 4 C 2.973218 2.393981 1.441061 0.000000 5 C 6.710102 6.212113 4.955373 3.909204 0.000000 6 C 5.387275 4.922073 3.784408 2.540759 1.532066 7 C 4.273691 3.677362 2.402182 1.521130 2.553411 8 C 2.414956 1.509388 2.391634 3.456965 7.169834 9 H 2.586199 2.149050 3.324443 4.342388 8.159381 10 H 3.126424 2.147246 2.696476 3.412155 6.980301 11 H 3.109803 2.139761 2.611079 3.881686 7.292452 12 H 2.709248 2.599507 2.080448 1.097108 4.237027 13 H 3.440774 2.736101 2.077392 1.100133 4.223260 14 H 4.780373 3.954718 2.608430 2.143600 2.793716 15 H 4.298972 3.874313 2.625757 2.139959 2.796323 16 H 5.276807 5.052711 4.092649 2.768309 2.162139 17 H 5.673450 5.113128 4.080833 2.770098 2.161987 18 H 7.525484 7.084545 5.889436 4.717844 1.095643 19 H 6.778818 6.384495 5.120343 4.233764 1.096628 20 H 7.093420 6.431947 5.109911 4.234398 1.096728 6 7 8 9 10 6 C 0.000000 7 C 1.534401 0.000000 8 C 5.917058 4.663532 0.000000 9 H 6.854289 5.641653 1.090978 0.000000 10 H 5.702842 4.610425 1.096314 1.791306 0.000000 11 H 6.199231 4.818641 1.095518 1.792282 1.760336 12 H 2.815066 2.172254 3.903215 4.600000 3.980478 13 H 2.796373 2.170277 3.424252 4.294999 3.038542 14 H 2.171061 1.097973 4.638731 5.697102 4.497035 15 H 2.171968 1.097547 5.012009 5.940266 5.181716 16 H 1.098953 2.164128 6.215466 7.050494 6.078722 17 H 1.099287 2.165153 5.917863 6.845693 5.506511 18 H 2.183072 3.507091 8.050615 9.015610 7.790590 19 H 2.182292 2.820354 7.455848 8.424060 7.421145 20 H 2.182610 2.820366 7.206986 8.251373 6.956092 11 12 13 14 15 11 H 0.000000 12 H 4.491754 0.000000 13 H 3.966417 1.781307 0.000000 14 H 4.594535 3.066515 2.508472 0.000000 15 H 5.068879 2.495014 3.064006 1.761387 0.000000 16 H 6.628388 2.593327 3.117298 3.074990 2.522251 17 H 6.272979 3.144457 2.572949 2.523244 3.076304 18 H 8.247674 4.922380 4.903397 3.799743 3.802197 19 H 7.516185 4.452527 4.784496 3.154635 2.617419 20 H 7.201368 4.796520 4.446265 2.614357 3.157270 16 17 18 19 20 16 H 0.000000 17 H 1.757339 0.000000 18 H 2.502465 2.501649 0.000000 19 H 2.527270 3.081873 1.770663 0.000000 20 H 3.082145 2.527936 1.770780 1.769724 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6264348 0.6951987 0.6644553 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0735521607 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.003298 0.014117 -0.004796 Rot= 0.999999 -0.001468 0.000016 -0.000024 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.318001176 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002086206 0.007444227 -0.000333132 2 6 -0.002878487 -0.011953016 0.003205947 3 8 0.000560530 0.006666899 -0.008534913 4 6 0.000295833 -0.002152160 0.005682871 5 6 0.000046732 -0.000016166 -0.000000272 6 6 -0.000032996 -0.000007481 0.000005292 7 6 -0.000035530 0.000000156 0.000017335 8 6 -0.000031007 -0.000006902 -0.000081048 9 1 0.000004416 -0.000008261 0.000019196 10 1 -0.000005379 -0.000002864 0.000014400 11 1 -0.000011343 0.000014014 0.000008223 12 1 0.000005141 0.000017091 0.000004307 13 1 0.000003185 -0.000001554 0.000007681 14 1 0.000000909 -0.000000172 -0.000001130 15 1 0.000009506 -0.000010308 -0.000007169 16 1 0.000002949 0.000002799 0.000001222 17 1 0.000003878 -0.000004458 -0.000001744 18 1 -0.000008745 0.000006395 0.000001076 19 1 -0.000013482 0.000011819 -0.000007699 20 1 -0.000002317 -0.000000059 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.011953016 RMS 0.002503178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009219380 RMS 0.001226969 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-05 DEPred=-5.15D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 1.1852D+00 2.1960D-01 Trust test= 1.00D+00 RLast= 7.32D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00213 0.00233 0.00254 0.00315 Eigenvalues --- 0.03542 0.03692 0.04012 0.04153 0.04623 Eigenvalues --- 0.05138 0.05419 0.05468 0.05782 0.06186 Eigenvalues --- 0.06544 0.07950 0.08245 0.10728 0.11187 Eigenvalues --- 0.12662 0.12914 0.14177 0.14298 0.14501 Eigenvalues --- 0.14969 0.15521 0.15637 0.16606 0.17567 Eigenvalues --- 0.20814 0.21606 0.23905 0.25942 0.29148 Eigenvalues --- 0.29602 0.31430 0.33073 0.34004 0.34065 Eigenvalues --- 0.34209 0.34460 0.34690 0.34788 0.34841 Eigenvalues --- 0.34861 0.35011 0.35053 0.35392 0.35566 Eigenvalues --- 0.36434 0.41505 0.897781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.66738379D-07 EMin= 1.57289190D-03 Quartic linear search produced a step of 0.01208. Iteration 1 RMS(Cart)= 0.00096138 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27867 0.00002 0.00001 0.00004 0.00004 2.27871 R2 2.60153 -0.00004 -0.00003 -0.00018 -0.00021 2.60132 R3 2.85233 0.00006 -0.00000 0.00027 0.00026 2.85259 R4 2.72321 0.00001 0.00001 0.00007 0.00008 2.72329 R5 2.87452 -0.00002 0.00000 -0.00005 -0.00005 2.87447 R6 2.07323 0.00001 -0.00001 0.00002 0.00002 2.07325 R7 2.07895 -0.00001 -0.00001 -0.00002 -0.00003 2.07892 R8 2.89519 0.00002 -0.00000 0.00006 0.00006 2.89525 R9 2.07047 -0.00000 0.00000 -0.00001 -0.00001 2.07046 R10 2.07233 -0.00001 0.00000 -0.00004 -0.00004 2.07228 R11 2.07252 0.00000 -0.00000 0.00000 0.00000 2.07252 R12 2.89960 -0.00001 0.00000 -0.00002 -0.00002 2.89958 R13 2.07672 0.00000 -0.00000 0.00001 0.00001 2.07673 R14 2.07735 -0.00000 -0.00000 -0.00000 -0.00000 2.07735 R15 2.07487 0.00000 0.00000 0.00000 0.00001 2.07487 R16 2.07406 0.00000 0.00000 0.00001 0.00001 2.07407 R17 2.06165 -0.00000 -0.00000 -0.00001 -0.00001 2.06164 R18 2.07173 -0.00001 -0.00000 -0.00004 -0.00004 2.07169 R19 2.07023 -0.00002 -0.00000 -0.00004 -0.00004 2.07019 A1 2.14019 -0.00017 0.00004 0.00032 0.00036 2.14055 A2 2.18565 0.00043 -0.00003 -0.00047 -0.00050 2.18515 A3 1.95208 0.00010 -0.00004 0.00017 0.00013 1.95221 A4 2.03018 -0.00004 0.00002 -0.00016 -0.00014 2.03004 A5 1.89101 -0.00004 0.00001 -0.00012 -0.00011 1.89090 A6 1.90861 0.00002 -0.00000 0.00010 0.00010 1.90871 A7 1.90118 0.00001 -0.00003 0.00000 -0.00003 1.90115 A8 1.93895 0.00000 0.00001 0.00002 0.00002 1.93897 A9 1.93302 0.00001 0.00001 0.00003 0.00004 1.93305 A10 1.89070 -0.00001 0.00001 -0.00003 -0.00001 1.89068 A11 1.94212 -0.00001 0.00000 -0.00007 -0.00007 1.94205 A12 1.93999 -0.00002 0.00000 -0.00011 -0.00011 1.93988 A13 1.94033 0.00000 -0.00000 0.00002 0.00002 1.94034 A14 1.88043 0.00001 -0.00000 0.00007 0.00007 1.88050 A15 1.88048 0.00001 -0.00000 0.00006 0.00006 1.88055 A16 1.87762 0.00001 -0.00000 0.00004 0.00004 1.87766 A17 1.96789 0.00002 -0.00000 0.00010 0.00010 1.96799 A18 1.90984 -0.00001 0.00000 -0.00002 -0.00002 1.90982 A19 1.90929 -0.00001 0.00000 -0.00010 -0.00009 1.90920 A20 1.90976 -0.00000 -0.00000 0.00004 0.00003 1.90979 A21 1.91081 -0.00001 -0.00000 -0.00003 -0.00003 1.91079 A22 1.85269 0.00000 -0.00000 -0.00000 -0.00000 1.85269 A23 1.96369 -0.00002 -0.00000 -0.00004 -0.00004 1.96365 A24 1.89866 0.00000 0.00000 -0.00005 -0.00005 1.89861 A25 1.89415 0.00001 0.00000 0.00013 0.00014 1.89429 A26 1.92023 0.00000 -0.00000 -0.00006 -0.00006 1.92017 A27 1.92191 0.00000 -0.00000 0.00007 0.00006 1.92197 A28 1.86216 -0.00001 0.00000 -0.00005 -0.00005 1.86211 A29 1.92747 -0.00003 -0.00000 -0.00033 -0.00033 1.92714 A30 1.91941 -0.00000 -0.00001 0.00010 0.00009 1.91950 A31 1.90993 0.00001 0.00001 0.00012 0.00013 1.91005 A32 1.91919 0.00001 -0.00000 0.00007 0.00007 1.91926 A33 1.92179 0.00000 0.00001 -0.00006 -0.00005 1.92173 A34 1.86508 0.00001 0.00000 0.00012 0.00012 1.86519 D1 -1.19381 0.00922 0.00000 0.00000 0.00000 -1.19381 D2 2.05258 0.00565 0.00035 -0.00017 0.00018 2.05276 D3 0.01593 -0.00182 0.00001 -0.00000 0.00000 0.01594 D4 2.13717 -0.00183 -0.00001 -0.00006 -0.00007 2.13710 D5 -2.10233 -0.00181 -0.00001 0.00021 0.00020 -2.10213 D6 3.04947 0.00181 -0.00035 0.00023 -0.00012 3.04935 D7 -1.11249 0.00181 -0.00036 0.00017 -0.00019 -1.11268 D8 0.93120 0.00182 -0.00036 0.00044 0.00008 0.93129 D9 2.97442 -0.00001 -0.00029 -0.00121 -0.00150 2.97292 D10 0.85868 -0.00000 -0.00030 -0.00122 -0.00152 0.85716 D11 -1.20463 -0.00001 -0.00030 -0.00124 -0.00154 -1.20617 D12 3.11878 -0.00001 -0.00004 -0.00027 -0.00031 3.11847 D13 0.98653 -0.00000 -0.00004 -0.00014 -0.00017 0.98636 D14 -1.03318 -0.00000 -0.00004 -0.00012 -0.00016 -1.03334 D15 -1.06750 -0.00000 -0.00003 -0.00021 -0.00025 -1.06774 D16 3.08344 0.00000 -0.00003 -0.00008 -0.00011 3.08332 D17 1.06373 0.00000 -0.00004 -0.00006 -0.00010 1.06363 D18 1.03456 -0.00000 -0.00001 -0.00022 -0.00022 1.03433 D19 -1.09769 0.00000 -0.00001 -0.00008 -0.00009 -1.09778 D20 -3.11740 0.00000 -0.00001 -0.00007 -0.00008 -3.11748 D21 3.14138 -0.00000 -0.00000 0.00007 0.00007 3.14145 D22 -1.01215 0.00000 -0.00000 0.00017 0.00017 -1.01198 D23 1.01076 0.00000 -0.00000 0.00010 0.00010 1.01086 D24 -1.04593 -0.00000 -0.00000 0.00004 0.00003 -1.04590 D25 1.08373 0.00000 -0.00000 0.00014 0.00013 1.08386 D26 3.10663 -0.00000 -0.00000 0.00007 0.00007 3.10670 D27 1.04520 -0.00000 -0.00000 0.00002 0.00002 1.04523 D28 -3.10833 0.00000 -0.00000 0.00013 0.00012 -3.10820 D29 -1.08542 -0.00000 -0.00000 0.00006 0.00005 -1.08536 D30 3.14076 0.00001 0.00000 -0.00013 -0.00013 3.14063 D31 -1.02242 0.00000 0.00001 -0.00027 -0.00026 -1.02268 D32 1.02532 -0.00000 0.00000 -0.00032 -0.00032 1.02500 D33 1.01106 0.00000 0.00000 -0.00020 -0.00020 1.01086 D34 3.13106 -0.00000 0.00001 -0.00033 -0.00033 3.13073 D35 -1.10438 -0.00001 0.00000 -0.00039 -0.00039 -1.10477 D36 -1.01266 0.00000 0.00000 -0.00020 -0.00020 -1.01286 D37 1.10735 -0.00000 0.00001 -0.00034 -0.00033 1.10702 D38 -3.12810 -0.00001 0.00000 -0.00039 -0.00039 -3.12849 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-1.114764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.436060 -0.081689 3.073164 2 6 0 0.012791 -0.259801 1.968236 3 8 0 1.314781 -0.649587 1.749600 4 6 0 2.333535 0.318582 2.068307 5 6 0 6.217802 -0.098805 2.211065 6 6 0 4.850543 0.588570 2.284846 7 6 0 3.688097 -0.369267 1.992241 8 6 0 -0.788123 -0.233153 0.688979 9 1 0 -1.835545 -0.012925 0.900243 10 1 0 -0.377763 0.519607 0.005740 11 1 0 -0.701273 -1.201557 0.184243 12 1 0 2.151072 0.721443 3.072337 13 1 0 2.276163 1.147482 1.347273 14 1 0 3.805739 -0.808869 0.993010 15 1 0 3.696749 -1.202726 2.706306 16 1 0 4.717296 1.031117 3.281893 17 1 0 4.823982 1.425595 1.572729 18 1 0 7.029110 0.606219 2.423543 19 1 0 6.288388 -0.918068 2.936578 20 1 0 6.395101 -0.522167 1.215001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205843 0.000000 3 O 2.267107 1.376559 0.000000 4 C 2.973316 2.393824 1.441105 0.000000 5 C 6.709500 6.211848 4.955393 3.909236 0.000000 6 C 5.386916 4.921770 3.784327 2.540691 1.532099 7 C 4.273144 3.677014 2.402099 1.521105 2.553516 8 C 2.414793 1.509527 2.391765 3.457123 7.170619 9 H 2.585512 2.148931 3.324350 4.342292 8.159781 10 H 3.126347 2.147418 2.696807 3.412584 6.981932 11 H 3.109712 2.139959 2.611415 3.882084 7.293674 12 H 2.708925 2.598870 2.080562 1.097117 4.237085 13 H 3.441760 2.736585 2.077397 1.100117 4.223256 14 H 4.780030 3.954617 2.608192 2.143547 2.793904 15 H 4.297839 3.873681 2.625837 2.140041 2.796358 16 H 5.276266 5.052181 4.092651 2.768179 2.162155 17 H 5.673733 5.113174 4.080705 2.770091 2.161945 18 H 7.524892 7.084211 5.889381 4.717771 1.095640 19 H 6.777638 6.383895 5.120328 4.233681 1.096605 20 H 7.093063 6.431958 5.109959 4.234538 1.096728 6 7 8 9 10 6 C 0.000000 7 C 1.534389 0.000000 8 C 5.917480 4.664071 0.000000 9 H 6.854392 5.641813 1.090975 0.000000 10 H 5.703881 4.611670 1.096293 1.791328 0.000000 11 H 6.199980 4.819557 1.095495 1.792226 1.760378 12 H 2.815127 2.172257 3.902629 4.598957 3.979920 13 H 2.796222 2.170269 3.424814 4.295640 3.039287 14 H 2.171011 1.097976 4.639768 5.697913 4.499027 15 H 2.172006 1.097551 5.012360 5.940014 5.182773 16 H 1.098956 2.164146 6.215402 7.049965 6.079017 17 H 1.099285 2.165122 5.918461 6.846231 5.507669 18 H 2.183050 3.507131 8.051236 9.015869 7.791986 19 H 2.182226 2.820366 7.456394 8.424027 7.422553 20 H 2.182651 2.820523 7.208254 8.252389 6.958397 11 12 13 14 15 11 H 0.000000 12 H 4.491646 0.000000 13 H 3.966831 1.781292 0.000000 14 H 4.595810 3.066492 2.508468 0.000000 15 H 5.069852 2.495100 3.064068 1.761359 0.000000 16 H 6.628813 2.593322 3.116957 3.074974 2.522474 17 H 6.273617 3.144694 2.572850 2.523038 3.076316 18 H 8.248718 4.922344 4.903247 3.799871 3.802220 19 H 7.517384 4.452393 4.784384 3.154825 2.617374 20 H 7.202955 4.796670 4.446445 2.614627 3.157254 16 17 18 19 20 16 H 0.000000 17 H 1.757337 0.000000 18 H 2.502357 2.501570 0.000000 19 H 2.527230 3.081773 1.770686 0.000000 20 H 3.082168 2.527877 1.770818 1.769732 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6275104 0.6951790 0.6644631 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0730767097 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000218 0.000613 -0.000165 Rot= 1.000000 -0.000189 -0.000007 -0.000051 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318001292 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002169454 0.007437275 -0.000318050 2 6 -0.003048768 -0.011962405 0.003116036 3 8 0.000578919 0.006713266 -0.008478184 4 6 0.000310680 -0.002185655 0.005687107 5 6 0.000013462 -0.000006635 0.000001900 6 6 -0.000009182 0.000001229 -0.000000856 7 6 -0.000004175 0.000003167 0.000001164 8 6 -0.000005839 -0.000004876 -0.000016694 9 1 0.000000138 -0.000002035 0.000002455 10 1 -0.000000131 0.000002318 0.000005124 11 1 0.000000883 0.000002359 0.000001804 12 1 -0.000001496 0.000001212 -0.000000422 13 1 0.000001153 -0.000000221 0.000000151 14 1 0.000000348 -0.000001497 -0.000001109 15 1 0.000000964 0.000000106 -0.000001562 16 1 0.000002888 -0.000000502 0.000001042 17 1 -0.000002637 0.000000124 -0.000000133 18 1 -0.000004313 0.000001525 -0.000000435 19 1 -0.000000966 -0.000000155 -0.000000644 20 1 -0.000001382 0.000001402 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.011962405 RMS 0.002505743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009235047 RMS 0.001228795 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-07 DEPred=-1.11D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.01D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00157 0.00212 0.00234 0.00254 0.00318 Eigenvalues --- 0.03535 0.03703 0.04012 0.04151 0.04623 Eigenvalues --- 0.05138 0.05421 0.05470 0.05762 0.06154 Eigenvalues --- 0.06544 0.07949 0.08236 0.10740 0.11163 Eigenvalues --- 0.12443 0.12936 0.14262 0.14306 0.14427 Eigenvalues --- 0.14985 0.15424 0.15764 0.16620 0.17553 Eigenvalues --- 0.20824 0.21572 0.23895 0.25371 0.28903 Eigenvalues --- 0.29601 0.31199 0.33137 0.34007 0.34075 Eigenvalues --- 0.34204 0.34463 0.34649 0.34788 0.34836 Eigenvalues --- 0.34847 0.34985 0.35066 0.35456 0.35580 Eigenvalues --- 0.36462 0.41601 0.897871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.66623855D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71223 -0.71223 Iteration 1 RMS(Cart)= 0.00094163 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27871 -0.00000 0.00003 -0.00003 0.00000 2.27871 R2 2.60132 -0.00000 -0.00015 0.00012 -0.00003 2.60129 R3 2.85259 0.00001 0.00019 -0.00015 0.00004 2.85263 R4 2.72329 0.00001 0.00006 -0.00004 0.00002 2.72331 R5 2.87447 -0.00000 -0.00003 0.00002 -0.00001 2.87446 R6 2.07325 0.00000 0.00001 -0.00001 -0.00000 2.07325 R7 2.07892 -0.00000 -0.00002 0.00002 -0.00000 2.07892 R8 2.89525 0.00001 0.00004 -0.00001 0.00003 2.89528 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00001 2.07045 R10 2.07228 -0.00000 -0.00003 0.00003 -0.00000 2.07228 R11 2.07252 -0.00000 0.00000 -0.00001 -0.00001 2.07251 R12 2.89958 -0.00000 -0.00002 0.00001 -0.00001 2.89957 R13 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 R14 2.07735 0.00000 -0.00000 0.00000 0.00000 2.07735 R15 2.07487 0.00000 0.00000 0.00000 0.00001 2.07488 R16 2.07407 -0.00000 0.00000 -0.00001 -0.00000 2.07407 R17 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R18 2.07169 -0.00000 -0.00003 0.00004 0.00001 2.07170 R19 2.07019 -0.00000 -0.00003 0.00001 -0.00002 2.07016 A1 2.14055 -0.00027 0.00026 -0.00023 0.00003 2.14058 A2 2.18515 0.00052 -0.00036 0.00033 -0.00003 2.18512 A3 1.95221 0.00010 0.00009 -0.00009 -0.00000 1.95221 A4 2.03004 0.00001 -0.00010 0.00020 0.00010 2.03014 A5 1.89090 -0.00000 -0.00008 0.00010 0.00002 1.89092 A6 1.90871 0.00000 0.00007 -0.00007 0.00000 1.90871 A7 1.90115 0.00000 -0.00002 -0.00002 -0.00004 1.90112 A8 1.93897 0.00000 0.00002 -0.00002 -0.00000 1.93897 A9 1.93305 -0.00000 0.00003 -0.00003 -0.00000 1.93305 A10 1.89068 -0.00000 -0.00001 0.00003 0.00002 1.89070 A11 1.94205 -0.00001 -0.00005 0.00001 -0.00004 1.94201 A12 1.93988 0.00000 -0.00008 0.00008 0.00000 1.93989 A13 1.94034 -0.00000 0.00001 -0.00002 -0.00001 1.94033 A14 1.88050 0.00000 0.00005 -0.00002 0.00002 1.88052 A15 1.88055 0.00000 0.00005 -0.00003 0.00001 1.88056 A16 1.87766 0.00000 0.00003 -0.00002 0.00001 1.87768 A17 1.96799 0.00000 0.00007 -0.00005 0.00003 1.96802 A18 1.90982 -0.00000 -0.00001 -0.00002 -0.00003 1.90979 A19 1.90920 0.00000 -0.00007 0.00008 0.00001 1.90921 A20 1.90979 0.00000 0.00002 -0.00001 0.00002 1.90981 A21 1.91079 -0.00000 -0.00002 -0.00001 -0.00003 1.91076 A22 1.85269 0.00000 -0.00000 0.00000 0.00000 1.85269 A23 1.96365 -0.00000 -0.00003 0.00001 -0.00002 1.96363 A24 1.89861 0.00000 -0.00003 0.00003 -0.00000 1.89861 A25 1.89429 0.00000 0.00010 -0.00008 0.00002 1.89431 A26 1.92017 0.00000 -0.00004 0.00004 -0.00000 1.92017 A27 1.92197 0.00000 0.00004 -0.00003 0.00001 1.92198 A28 1.86211 -0.00000 -0.00004 0.00003 -0.00001 1.86210 A29 1.92714 -0.00000 -0.00024 0.00021 -0.00003 1.92711 A30 1.91950 -0.00000 0.00006 -0.00015 -0.00009 1.91941 A31 1.91005 -0.00000 0.00009 -0.00003 0.00006 1.91011 A32 1.91926 0.00000 0.00005 -0.00010 -0.00005 1.91920 A33 1.92173 0.00000 -0.00004 0.00011 0.00008 1.92181 A34 1.86519 0.00000 0.00008 -0.00005 0.00004 1.86523 D1 -1.19381 0.00924 0.00000 0.00000 0.00000 -1.19380 D2 2.05276 0.00565 0.00013 -0.00006 0.00006 2.05282 D3 0.01594 -0.00182 0.00000 -0.00107 -0.00106 0.01487 D4 2.13710 -0.00182 -0.00005 -0.00116 -0.00121 2.13589 D5 -2.10213 -0.00182 0.00014 -0.00132 -0.00118 -2.10330 D6 3.04935 0.00182 -0.00008 -0.00103 -0.00112 3.04823 D7 -1.11268 0.00182 -0.00014 -0.00112 -0.00126 -1.11394 D8 0.93129 0.00182 0.00006 -0.00129 -0.00123 0.93005 D9 2.97292 -0.00000 -0.00107 -0.00020 -0.00127 2.97166 D10 0.85716 -0.00000 -0.00108 -0.00019 -0.00128 0.85589 D11 -1.20617 -0.00000 -0.00110 -0.00018 -0.00128 -1.20745 D12 3.11847 -0.00000 -0.00022 -0.00009 -0.00031 3.11816 D13 0.98636 -0.00000 -0.00012 -0.00017 -0.00029 0.98607 D14 -1.03334 -0.00000 -0.00012 -0.00018 -0.00029 -1.03364 D15 -1.06774 -0.00000 -0.00018 -0.00012 -0.00030 -1.06804 D16 3.08332 0.00000 -0.00008 -0.00020 -0.00028 3.08305 D17 1.06363 -0.00000 -0.00007 -0.00021 -0.00028 1.06334 D18 1.03433 -0.00000 -0.00016 -0.00011 -0.00027 1.03406 D19 -1.09778 -0.00000 -0.00006 -0.00019 -0.00025 -1.09804 D20 -3.11748 -0.00000 -0.00006 -0.00020 -0.00026 -3.11774 D21 3.14145 -0.00000 0.00005 -0.00011 -0.00006 3.14139 D22 -1.01198 0.00000 0.00012 -0.00016 -0.00004 -1.01202 D23 1.01086 -0.00000 0.00007 -0.00012 -0.00005 1.01081 D24 -1.04590 -0.00000 0.00002 -0.00008 -0.00005 -1.04595 D25 1.08386 0.00000 0.00010 -0.00013 -0.00003 1.08383 D26 3.10670 -0.00000 0.00005 -0.00009 -0.00005 3.10665 D27 1.04523 -0.00000 0.00002 -0.00006 -0.00004 1.04518 D28 -3.10820 0.00000 0.00009 -0.00011 -0.00002 -3.10822 D29 -1.08536 0.00000 0.00004 -0.00007 -0.00003 -1.08540 D30 3.14063 -0.00000 -0.00009 0.00008 -0.00001 3.14062 D31 -1.02268 -0.00000 -0.00019 0.00015 -0.00003 -1.02271 D32 1.02500 -0.00000 -0.00023 0.00020 -0.00003 1.02497 D33 1.01086 0.00000 -0.00014 0.00014 -0.00000 1.01085 D34 3.13073 0.00000 -0.00023 0.00021 -0.00002 3.13071 D35 -1.10477 0.00000 -0.00028 0.00025 -0.00002 -1.10480 D36 -1.01286 0.00000 -0.00014 0.00014 -0.00000 -1.01286 D37 1.10702 0.00000 -0.00024 0.00021 -0.00002 1.10700 D38 -3.12849 0.00000 -0.00028 0.00026 -0.00002 -3.12851 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003222 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-4.076892D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.435501 -0.082915 3.073414 2 6 0 0.012944 -0.260158 1.968181 3 8 0 1.314926 -0.649454 1.748711 4 6 0 2.333679 0.318670 2.067605 5 6 0 6.217891 -0.098903 2.211550 6 6 0 4.850627 0.588573 2.284630 7 6 0 3.688195 -0.369327 1.992204 8 6 0 -0.788563 -0.232910 0.689285 9 1 0 -1.836154 -0.014213 0.901300 10 1 0 -0.379434 0.521313 0.006914 11 1 0 -0.700701 -1.200518 0.183224 12 1 0 2.150879 0.721770 3.071476 13 1 0 2.276655 1.147399 1.346350 14 1 0 3.806049 -0.809408 0.993206 15 1 0 3.696617 -1.202453 2.706657 16 1 0 4.717177 1.031629 3.281425 17 1 0 4.824275 1.425242 1.572085 18 1 0 7.029143 0.606238 2.423836 19 1 0 6.288275 -0.917772 2.937525 20 1 0 6.395405 -0.522801 1.215756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205844 0.000000 3 O 2.267113 1.376545 0.000000 4 C 2.973429 2.393896 1.441116 0.000000 5 C 6.709001 6.211812 4.955441 3.909245 0.000000 6 C 5.386671 4.921754 3.784323 2.540664 1.532115 7 C 4.272694 3.676951 2.402117 1.521098 2.553548 8 C 2.414793 1.509546 2.391769 3.457225 7.171168 9 H 2.585465 2.148927 3.324295 4.342647 8.160366 10 H 3.125965 2.147376 2.697296 3.412988 6.983536 11 H 3.110075 2.140008 2.610971 3.881531 7.293461 12 H 2.708668 2.598501 2.080572 1.097115 4.237165 13 H 3.442705 2.737203 2.077378 1.100115 4.223172 14 H 4.779729 3.954731 2.608077 2.143541 2.793951 15 H 4.296775 3.873334 2.626009 2.140047 2.796386 16 H 5.275943 5.052043 4.092746 2.768164 2.162147 17 H 5.673956 5.113353 4.080575 2.770038 2.161967 18 H 7.524480 7.084160 5.889383 4.717730 1.095636 19 H 6.776771 6.383719 5.120496 4.233720 1.096604 20 H 7.092650 6.432025 5.109927 4.234542 1.096725 6 7 8 9 10 6 C 0.000000 7 C 1.534384 0.000000 8 C 5.917806 4.664501 0.000000 9 H 6.854924 5.642217 1.090974 0.000000 10 H 5.704914 4.613048 1.096298 1.791298 0.000000 11 H 6.199515 4.819304 1.095483 1.792263 1.760397 12 H 2.815228 2.172248 3.902123 4.598670 3.979221 13 H 2.796066 2.170260 3.425282 4.296815 3.039882 14 H 2.171006 1.097979 4.640601 5.698705 4.501317 15 H 2.172008 1.097548 5.012648 5.939931 5.184030 16 H 1.098957 2.164156 6.215419 7.050173 6.079333 17 H 1.099286 2.165100 5.918848 6.847138 5.508669 18 H 2.183031 3.507131 8.051669 9.016461 7.793313 19 H 2.182242 2.820433 7.456894 8.424309 7.424135 20 H 2.182656 2.820535 7.209065 8.253249 6.960597 11 12 13 14 15 11 H 0.000000 12 H 4.490956 0.000000 13 H 3.966135 1.781302 0.000000 14 H 4.595632 3.066480 2.508555 0.000000 15 H 5.069923 2.495002 3.064071 1.761356 0.000000 16 H 6.628328 2.593450 3.116739 3.074982 2.522504 17 H 6.272871 3.144852 2.572648 2.523003 3.076304 18 H 8.248345 4.922423 4.903057 3.799880 3.802247 19 H 7.517440 4.452425 4.784335 3.154927 2.617448 20 H 7.202787 4.796734 4.446428 2.614658 3.157241 16 17 18 19 20 16 H 0.000000 17 H 1.757340 0.000000 18 H 2.502319 2.501538 0.000000 19 H 2.527208 3.081791 1.770697 0.000000 20 H 3.082156 2.527903 1.770822 1.769737 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6280522 0.6951600 0.6644626 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0718058130 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000067 0.000513 -0.000022 Rot= 1.000000 -0.000142 -0.000012 -0.000035 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318001333 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002174330 0.007443404 -0.000311654 2 6 -0.003061934 -0.011979138 0.003099648 3 8 0.000583896 0.006727135 -0.008471062 4 6 0.000304278 -0.002192654 0.005684303 5 6 0.000001439 -0.000000315 -0.000000035 6 6 -0.000001016 -0.000000698 0.000000041 7 6 0.000000506 0.000001021 0.000000750 8 6 0.000000209 0.000000368 -0.000003913 9 1 -0.000000141 0.000000219 0.000000002 10 1 -0.000000096 0.000000802 0.000001010 11 1 -0.000000114 0.000000547 0.000000374 12 1 -0.000000987 -0.000000807 0.000000503 13 1 0.000000074 0.000000233 0.000000068 14 1 0.000000160 0.000000355 -0.000000408 15 1 -0.000000078 -0.000000581 -0.000000749 16 1 0.000000307 -0.000000387 0.000000685 17 1 0.000000072 -0.000000067 0.000000616 18 1 -0.000000382 0.000000194 0.000000315 19 1 -0.000000688 0.000000126 -0.000000452 20 1 0.000000167 0.000000243 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.011979138 RMS 0.002507582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009243017 RMS 0.001229845 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.14D-08 DEPred=-4.08D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.74D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00156 0.00207 0.00233 0.00254 0.00312 Eigenvalues --- 0.03531 0.03703 0.04012 0.04149 0.04623 Eigenvalues --- 0.05138 0.05421 0.05470 0.05762 0.06140 Eigenvalues --- 0.06545 0.07949 0.08229 0.10738 0.11172 Eigenvalues --- 0.12515 0.12956 0.14215 0.14286 0.14442 Eigenvalues --- 0.14989 0.15386 0.15708 0.16621 0.17523 Eigenvalues --- 0.20816 0.21740 0.23873 0.25534 0.28874 Eigenvalues --- 0.29601 0.31236 0.33156 0.34005 0.34139 Eigenvalues --- 0.34202 0.34475 0.34638 0.34790 0.34837 Eigenvalues --- 0.34848 0.34996 0.35069 0.35474 0.35581 Eigenvalues --- 0.36469 0.41586 0.897811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37741924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02482 0.02616 -0.05098 Iteration 1 RMS(Cart)= 0.00008016 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27871 -0.00000 0.00000 -0.00000 -0.00000 2.27871 R2 2.60129 0.00000 -0.00001 0.00002 0.00000 2.60130 R3 2.85263 0.00000 0.00001 -0.00001 0.00001 2.85263 R4 2.72331 -0.00000 0.00000 -0.00001 -0.00000 2.72331 R5 2.87446 0.00000 -0.00000 0.00000 -0.00000 2.87446 R6 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R7 2.07892 0.00000 -0.00000 0.00000 0.00000 2.07892 R8 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R9 2.07045 -0.00000 -0.00000 0.00000 -0.00000 2.07045 R10 2.07228 -0.00000 -0.00000 0.00000 -0.00000 2.07228 R11 2.07251 -0.00000 -0.00000 0.00000 -0.00000 2.07251 R12 2.89957 -0.00000 -0.00000 -0.00000 -0.00000 2.89956 R13 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 R14 2.07735 -0.00000 -0.00000 -0.00000 -0.00000 2.07735 R15 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 R16 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 R17 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R18 2.07170 -0.00000 -0.00000 0.00000 -0.00000 2.07170 R19 2.07016 -0.00000 -0.00000 0.00000 -0.00000 2.07016 A1 2.14058 -0.00028 0.00002 -0.00002 -0.00000 2.14058 A2 2.18512 0.00053 -0.00003 0.00003 0.00001 2.18513 A3 1.95221 0.00011 0.00001 -0.00001 -0.00000 1.95220 A4 2.03014 0.00000 -0.00000 0.00001 0.00000 2.03014 A5 1.89092 0.00000 -0.00001 0.00002 0.00001 1.89093 A6 1.90871 -0.00000 0.00000 -0.00001 -0.00001 1.90870 A7 1.90112 -0.00000 -0.00000 -0.00000 -0.00000 1.90111 A8 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A9 1.93305 -0.00000 0.00000 -0.00000 -0.00000 1.93305 A10 1.89070 0.00000 -0.00000 0.00000 0.00000 1.89071 A11 1.94201 -0.00000 -0.00000 -0.00000 -0.00000 1.94200 A12 1.93989 -0.00000 -0.00001 -0.00000 -0.00001 1.93988 A13 1.94033 0.00000 0.00000 0.00000 0.00000 1.94034 A14 1.88052 0.00000 0.00000 -0.00000 0.00000 1.88052 A15 1.88056 0.00000 0.00000 -0.00000 0.00000 1.88056 A16 1.87768 0.00000 0.00000 -0.00000 0.00000 1.87768 A17 1.96802 0.00000 0.00001 -0.00000 0.00001 1.96802 A18 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90978 A19 1.90921 -0.00000 -0.00000 0.00000 -0.00000 1.90921 A20 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A21 1.91076 -0.00000 -0.00000 0.00000 -0.00000 1.91076 A22 1.85269 0.00000 -0.00000 0.00000 -0.00000 1.85269 A23 1.96363 -0.00000 -0.00000 -0.00000 -0.00000 1.96363 A24 1.89861 0.00000 -0.00000 0.00000 0.00000 1.89861 A25 1.89431 0.00000 0.00001 -0.00001 0.00000 1.89431 A26 1.92017 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A27 1.92198 0.00000 0.00000 0.00000 0.00000 1.92199 A28 1.86210 -0.00000 -0.00000 0.00000 -0.00000 1.86210 A29 1.92711 -0.00000 -0.00002 0.00002 -0.00000 1.92711 A30 1.91941 -0.00000 0.00000 -0.00001 -0.00001 1.91940 A31 1.91011 -0.00000 0.00001 -0.00001 -0.00000 1.91011 A32 1.91920 0.00000 0.00000 -0.00000 -0.00000 1.91920 A33 1.92181 0.00000 -0.00000 0.00000 0.00000 1.92181 A34 1.86523 0.00000 0.00001 0.00000 0.00001 1.86524 D1 -1.19380 0.00924 0.00000 0.00000 -0.00000 -1.19380 D2 2.05282 0.00565 0.00001 -0.00001 -0.00001 2.05281 D3 0.01487 -0.00182 -0.00003 -0.00000 -0.00003 0.01485 D4 2.13589 -0.00182 -0.00003 -0.00000 -0.00003 2.13586 D5 -2.10330 -0.00182 -0.00002 -0.00001 -0.00003 -2.10333 D6 3.04823 0.00182 -0.00003 0.00001 -0.00002 3.04821 D7 -1.11394 0.00182 -0.00004 0.00002 -0.00003 -1.11396 D8 0.93005 0.00182 -0.00003 0.00001 -0.00002 0.93003 D9 2.97166 -0.00000 -0.00011 -0.00001 -0.00012 2.97154 D10 0.85589 -0.00000 -0.00011 -0.00001 -0.00012 0.85576 D11 -1.20745 0.00000 -0.00011 -0.00001 -0.00012 -1.20757 D12 3.11816 0.00000 -0.00002 0.00001 -0.00001 3.11815 D13 0.98607 0.00000 -0.00002 0.00001 -0.00001 0.98606 D14 -1.03364 0.00000 -0.00002 0.00001 -0.00001 -1.03364 D15 -1.06804 -0.00000 -0.00002 0.00000 -0.00002 -1.06806 D16 3.08305 -0.00000 -0.00001 0.00000 -0.00001 3.08303 D17 1.06334 -0.00000 -0.00001 0.00000 -0.00001 1.06333 D18 1.03406 -0.00000 -0.00002 0.00000 -0.00002 1.03404 D19 -1.09804 -0.00000 -0.00001 0.00000 -0.00001 -1.09805 D20 -3.11774 -0.00000 -0.00001 0.00000 -0.00001 -3.11775 D21 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D22 -1.01202 0.00000 0.00001 -0.00001 0.00000 -1.01202 D23 1.01081 -0.00000 0.00000 -0.00001 -0.00000 1.01080 D24 -1.04595 -0.00000 0.00000 -0.00001 -0.00000 -1.04595 D25 1.08383 0.00000 0.00001 -0.00001 -0.00000 1.08383 D26 3.10665 -0.00000 0.00000 -0.00001 -0.00001 3.10665 D27 1.04518 -0.00000 0.00000 -0.00000 -0.00000 1.04518 D28 -3.10822 0.00000 0.00001 -0.00001 -0.00000 -3.10822 D29 -1.08540 -0.00000 0.00000 -0.00001 -0.00000 -1.08540 D30 3.14062 -0.00000 -0.00001 -0.00001 -0.00002 3.14060 D31 -1.02271 -0.00000 -0.00001 -0.00001 -0.00002 -1.02273 D32 1.02497 -0.00000 -0.00002 -0.00000 -0.00002 1.02495 D33 1.01085 0.00000 -0.00001 -0.00001 -0.00002 1.01084 D34 3.13071 -0.00000 -0.00002 -0.00000 -0.00002 3.13069 D35 -1.10480 -0.00000 -0.00002 0.00000 -0.00002 -1.10482 D36 -1.01286 0.00000 -0.00001 -0.00001 -0.00002 -1.01288 D37 1.10700 -0.00000 -0.00002 -0.00000 -0.00002 1.10698 D38 -3.12851 -0.00000 -0.00002 0.00000 -0.00002 -3.12853 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-7.709422D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2058 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3765 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5095 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4411 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0971 -DE/DX = 0.0 ! ! R7 R(4,13) 1.1001 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0955 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6462 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1981 -DE/DX = 0.0005 ! ! A3 A(3,2,8) 111.8532 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.3186 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3416 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3609 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.926 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.0949 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.7557 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.3294 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2687 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1473 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1729 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7458 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7482 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.583 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7592 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4226 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3896 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4241 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4786 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1513 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5076 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.7822 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5359 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.0174 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1215 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6905 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.4152 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.9741 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.4412 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9623 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1116 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.87 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -68.3999 -DE/DX = 0.0092 ! ! D2 D(8,2,3,4) 117.6177 -DE/DX = 0.0056 ! ! D3 D(1,2,8,9) 0.8521 -DE/DX = -0.0018 ! ! D4 D(1,2,8,10) 122.3775 -DE/DX = -0.0018 ! ! D5 D(1,2,8,11) -120.5104 -DE/DX = -0.0018 ! ! D6 D(3,2,8,9) 174.6507 -DE/DX = 0.0018 ! ! D7 D(3,2,8,10) -63.8239 -DE/DX = 0.0018 ! ! D8 D(3,2,8,11) 53.2882 -DE/DX = 0.0018 ! ! D9 D(2,3,4,7) 170.2634 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 49.0386 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -69.1818 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.6576 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.4974 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.2229 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.1943 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.6455 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.9251 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.2473 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.913 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.6333 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9882 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9845 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9149 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9285 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0988 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9982 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8846 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0881 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1887 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9441 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.597 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7263 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9177 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3766 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3001 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0328 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4262 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01416177 RMS(Int)= 0.00405996 Iteration 2 RMS(Cart)= 0.00015836 RMS(Int)= 0.00405830 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00405830 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405830 Iteration 1 RMS(Cart)= 0.00537785 RMS(Int)= 0.00154246 Iteration 2 RMS(Cart)= 0.00204410 RMS(Int)= 0.00171464 Iteration 3 RMS(Cart)= 0.00077731 RMS(Int)= 0.00185673 Iteration 4 RMS(Cart)= 0.00029564 RMS(Int)= 0.00191911 Iteration 5 RMS(Cart)= 0.00011245 RMS(Int)= 0.00194390 Iteration 6 RMS(Cart)= 0.00004277 RMS(Int)= 0.00195347 Iteration 7 RMS(Cart)= 0.00001627 RMS(Int)= 0.00195713 Iteration 8 RMS(Cart)= 0.00000619 RMS(Int)= 0.00195853 Iteration 9 RMS(Cart)= 0.00000235 RMS(Int)= 0.00195906 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00195926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.415248 -0.027699 3.063426 2 6 0 0.014915 -0.248492 1.958702 3 8 0 1.316513 -0.636357 1.734461 4 6 0 2.336490 0.324747 2.070260 5 6 0 6.219811 -0.101689 2.212333 6 6 0 4.853605 0.586838 2.294778 7 6 0 3.689945 -0.364246 1.985445 8 6 0 -0.799774 -0.250290 0.687841 9 1 0 -1.843782 -0.019581 0.904769 10 1 0 -0.393366 0.483028 -0.018567 11 1 0 -0.722928 -1.231547 0.206832 12 1 0 2.153076 0.711866 3.080300 13 1 0 2.281789 1.165139 1.362430 14 1 0 3.808341 -0.788320 0.979601 15 1 0 3.696054 -1.208836 2.686346 16 1 0 4.719616 1.013967 3.298439 17 1 0 4.829576 1.434956 1.595803 18 1 0 7.031964 0.598567 2.437009 19 1 0 6.287883 -0.932296 2.925085 20 1 0 6.397903 -0.509756 1.210041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205903 0.000000 3 O 2.266188 1.376548 0.000000 4 C 2.946635 2.393901 1.441123 0.000000 5 C 6.689831 6.211813 4.955458 3.909247 0.000000 6 C 5.359970 4.921752 3.784333 2.540662 1.532118 7 C 4.257689 3.676950 2.402127 1.521100 2.553554 8 C 2.416777 1.509572 2.392307 3.475328 7.184757 9 H 2.588547 2.148937 3.325097 4.353345 8.169333 10 H 3.124099 2.147418 2.692548 3.440983 7.003779 11 H 3.115132 2.140061 2.616720 3.905696 7.314386 12 H 2.672738 2.598462 2.080583 1.097124 4.237166 13 H 3.404447 2.737264 2.077391 1.100125 4.223175 14 H 4.770699 3.954761 2.608086 2.143549 2.793972 15 H 4.294191 3.873308 2.626030 2.140059 2.796393 16 H 5.244723 5.052020 4.092762 2.768164 2.162152 17 H 5.639277 5.113380 4.080585 2.770045 2.161977 18 H 7.499705 7.084156 5.889396 4.717728 1.095641 19 H 6.765308 6.383699 5.120516 4.233720 1.096612 20 H 7.077178 6.432053 5.109948 4.234554 1.096734 6 7 8 9 10 6 C 0.000000 7 C 1.534390 0.000000 8 C 5.936642 4.674862 0.000000 9 H 6.866940 5.648786 1.090980 0.000000 10 H 5.735245 4.626808 1.096328 1.791332 0.000000 11 H 6.226055 4.836230 1.095509 1.792286 1.760450 12 H 2.815232 2.172255 3.920322 4.608994 4.017425 13 H 2.796058 2.170269 3.457534 4.316637 3.086889 14 H 2.171020 1.097988 4.648583 5.704652 4.501889 15 H 2.172025 1.097558 5.012515 5.939540 5.186744 16 H 1.098966 2.164174 6.235161 7.062299 6.117761 17 H 1.099295 2.165112 5.945925 6.864904 5.549006 18 H 2.183029 3.507137 8.069465 9.028219 7.821683 19 H 2.182249 2.820441 7.463596 8.428446 7.436888 20 H 2.182666 2.820543 7.221258 8.261891 6.972548 11 12 13 14 15 11 H 0.000000 12 H 4.506115 0.000000 13 H 4.013457 1.781320 0.000000 14 H 4.618011 3.066496 2.508569 0.000000 15 H 5.067141 2.495011 3.064092 1.761370 0.000000 16 H 6.649936 2.593448 3.116726 3.075007 2.522536 17 H 6.314252 3.144875 2.572640 2.523011 3.076328 18 H 8.274138 4.922418 4.903048 3.799900 3.802259 19 H 7.525286 4.452414 4.784340 3.154959 2.617451 20 H 7.227285 4.796748 4.446447 2.614677 3.157243 16 17 18 19 20 16 H 0.000000 17 H 1.757355 0.000000 18 H 2.502313 2.501537 0.000000 19 H 2.527211 3.081808 1.770711 0.000000 20 H 3.082173 2.527918 1.770837 1.769752 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6475365 0.6958495 0.6642940 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1318796162 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009174 -0.008778 -0.011756 Rot= 0.999987 0.004903 0.000555 0.001612 Ang= 0.59 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318930096 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001156940 0.006747653 -0.000525208 2 6 -0.000921821 -0.009227266 0.003754508 3 8 -0.000496623 0.006253602 -0.009755831 4 6 0.000441892 -0.002192521 0.006404493 5 6 0.000000173 0.000002933 -0.000004989 6 6 -0.000010606 -0.000010145 0.000012176 7 6 -0.000074026 -0.000041447 -0.000074435 8 6 -0.000008940 -0.001188813 0.000217152 9 1 0.000019091 -0.000128265 0.000088839 10 1 0.000113552 -0.000025231 0.000276317 11 1 -0.000123903 0.000023128 -0.000197704 12 1 -0.000037018 -0.000014948 -0.000183588 13 1 -0.000131707 -0.000154922 -0.000019126 14 1 0.000047276 -0.000021479 0.000006579 15 1 0.000033650 -0.000015609 0.000006377 16 1 -0.000007107 -0.000002040 -0.000012407 17 1 -0.000003273 -0.000004814 0.000005577 18 1 0.000000960 -0.000002851 -0.000000202 19 1 0.000000105 0.000002237 -0.000002178 20 1 0.000001381 0.000000799 0.000003649 ------------------------------------------------------------------- Cartesian Forces: Max 0.009755831 RMS 0.002343462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009086396 RMS 0.001239338 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00156 0.00207 0.00233 0.00254 0.00312 Eigenvalues --- 0.03531 0.03704 0.04012 0.04149 0.04623 Eigenvalues --- 0.05138 0.05421 0.05470 0.05762 0.06140 Eigenvalues --- 0.06545 0.07949 0.08229 0.10738 0.11171 Eigenvalues --- 0.12511 0.12955 0.14215 0.14285 0.14442 Eigenvalues --- 0.14989 0.15386 0.15709 0.16621 0.17523 Eigenvalues --- 0.20816 0.21755 0.23873 0.25546 0.28875 Eigenvalues --- 0.29601 0.31235 0.33156 0.34007 0.34161 Eigenvalues --- 0.34203 0.34475 0.34638 0.34791 0.34838 Eigenvalues --- 0.34848 0.34997 0.35069 0.35494 0.35586 Eigenvalues --- 0.36467 0.41589 0.897811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.61775252D-05 EMin= 1.55884743D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01802738 RMS(Int)= 0.00021461 Iteration 2 RMS(Cart)= 0.00032907 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002376 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27883 0.00034 0.00000 0.00070 0.00070 2.27952 R2 2.60130 -0.00070 0.00000 -0.00244 -0.00244 2.59886 R3 2.85268 -0.00032 0.00000 -0.00003 -0.00003 2.85265 R4 2.72333 -0.00002 0.00000 0.00105 0.00105 2.72438 R5 2.87446 0.00003 0.00000 -0.00004 -0.00004 2.87442 R6 2.07326 -0.00017 0.00000 -0.00064 -0.00064 2.07263 R7 2.07893 -0.00010 0.00000 -0.00052 -0.00052 2.07841 R8 2.89528 0.00000 0.00000 0.00001 0.00001 2.89530 R9 2.07046 -0.00000 0.00000 -0.00002 -0.00002 2.07044 R10 2.07230 -0.00000 0.00000 -0.00005 -0.00005 2.07225 R11 2.07253 -0.00000 0.00000 -0.00001 -0.00001 2.07251 R12 2.89958 -0.00002 0.00000 -0.00002 -0.00002 2.89956 R13 2.07675 -0.00001 0.00000 -0.00000 -0.00000 2.07674 R14 2.07737 -0.00001 0.00000 -0.00003 -0.00003 2.07734 R15 2.07490 0.00001 0.00000 0.00004 0.00004 2.07494 R16 2.07408 0.00002 0.00000 0.00004 0.00004 2.07413 R17 2.06165 -0.00003 0.00000 -0.00003 -0.00003 2.06162 R18 2.07176 -0.00015 0.00000 -0.00018 -0.00018 2.07158 R19 2.07021 0.00006 0.00000 -0.00023 -0.00023 2.06999 A1 2.13900 0.00094 0.00000 0.00369 0.00356 2.14256 A2 2.18822 -0.00007 0.00000 -0.00226 -0.00238 2.18584 A3 1.95284 -0.00068 0.00000 -0.00358 -0.00371 1.94914 A4 2.03014 -0.00021 0.00000 0.00201 0.00201 2.03214 A5 1.89092 -0.00000 0.00000 0.00074 0.00074 1.89166 A6 1.90870 0.00001 0.00000 -0.00041 -0.00041 1.90830 A7 1.90112 -0.00015 0.00000 -0.00268 -0.00268 1.89844 A8 1.93897 0.00007 0.00000 0.00073 0.00073 1.93970 A9 1.93305 0.00009 0.00000 0.00056 0.00056 1.93361 A10 1.89071 -0.00002 0.00000 0.00095 0.00095 1.89166 A11 1.94199 0.00000 0.00000 -0.00011 -0.00011 1.94189 A12 1.93988 -0.00000 0.00000 -0.00015 -0.00015 1.93973 A13 1.94034 0.00000 0.00000 0.00011 0.00011 1.94045 A14 1.88052 -0.00000 0.00000 0.00007 0.00007 1.88060 A15 1.88057 -0.00000 0.00000 0.00004 0.00004 1.88061 A16 1.87768 -0.00000 0.00000 0.00004 0.00004 1.87772 A17 1.96802 0.00001 0.00000 0.00024 0.00024 1.96826 A18 1.90978 0.00000 0.00000 -0.00008 -0.00008 1.90970 A19 1.90921 -0.00000 0.00000 -0.00002 -0.00002 1.90919 A20 1.90982 -0.00001 0.00000 0.00002 0.00002 1.90983 A21 1.91076 -0.00000 0.00000 -0.00014 -0.00014 1.91062 A22 1.85269 -0.00000 0.00000 -0.00004 -0.00004 1.85265 A23 1.96362 -0.00006 0.00000 -0.00033 -0.00033 1.96329 A24 1.89861 0.00005 0.00000 0.00044 0.00044 1.89905 A25 1.89431 0.00003 0.00000 0.00039 0.00039 1.89471 A26 1.92017 -0.00001 0.00000 -0.00033 -0.00033 1.91984 A27 1.92199 -0.00000 0.00000 -0.00004 -0.00004 1.92194 A28 1.86210 -0.00002 0.00000 -0.00010 -0.00010 1.86200 A29 1.92709 -0.00012 0.00000 -0.00068 -0.00068 1.92640 A30 1.91941 -0.00041 0.00000 -0.00078 -0.00078 1.91862 A31 1.91012 0.00042 0.00000 0.00067 0.00067 1.91079 A32 1.91921 0.00021 0.00000 -0.00020 -0.00020 1.91901 A33 1.92180 -0.00011 0.00000 0.00044 0.00044 1.92224 A34 1.86524 0.00002 0.00000 0.00060 0.00060 1.86585 D1 -1.13097 0.00909 0.00000 0.00000 0.00000 -1.13097 D2 2.09131 0.00671 0.00000 0.02781 0.02787 2.11918 D3 0.00244 -0.00126 0.00000 0.00125 0.00123 0.00367 D4 2.12345 -0.00135 0.00000 0.00004 0.00002 2.12347 D5 -2.11572 -0.00132 0.00000 0.00071 0.00069 -2.11504 D6 3.06061 0.00125 0.00000 -0.02717 -0.02714 3.03347 D7 -1.10156 0.00116 0.00000 -0.02838 -0.02836 -1.12992 D8 0.94245 0.00119 0.00000 -0.02771 -0.02769 0.91476 D9 2.97154 -0.00001 0.00000 -0.02454 -0.02454 2.94700 D10 0.85577 -0.00010 0.00000 -0.02564 -0.02564 0.83013 D11 -1.20757 0.00001 0.00000 -0.02500 -0.02500 -1.23257 D12 3.11815 -0.00006 0.00000 -0.00325 -0.00325 3.11490 D13 0.98606 -0.00005 0.00000 -0.00292 -0.00292 0.98313 D14 -1.03364 -0.00007 0.00000 -0.00325 -0.00325 -1.03689 D15 -1.06806 -0.00001 0.00000 -0.00283 -0.00283 -1.07089 D16 3.08303 0.00000 0.00000 -0.00251 -0.00251 3.08053 D17 1.06333 -0.00003 0.00000 -0.00283 -0.00283 1.06050 D18 1.03405 0.00007 0.00000 -0.00076 -0.00076 1.03328 D19 -1.09805 0.00008 0.00000 -0.00044 -0.00044 -1.09848 D20 -3.11775 0.00005 0.00000 -0.00076 -0.00076 -3.11851 D21 3.14139 0.00000 0.00000 -0.00016 -0.00016 3.14123 D22 -1.01202 -0.00000 0.00000 -0.00003 -0.00003 -1.01205 D23 1.01080 0.00000 0.00000 -0.00013 -0.00013 1.01067 D24 -1.04596 -0.00000 0.00000 -0.00024 -0.00024 -1.04620 D25 1.08383 -0.00000 0.00000 -0.00011 -0.00011 1.08371 D26 3.10665 0.00000 0.00000 -0.00022 -0.00022 3.10643 D27 1.04518 -0.00000 0.00000 -0.00022 -0.00022 1.04496 D28 -3.10822 -0.00000 0.00000 -0.00009 -0.00009 -3.10831 D29 -1.08540 0.00000 0.00000 -0.00019 -0.00019 -1.08559 D30 3.14060 -0.00001 0.00000 -0.00044 -0.00044 3.14016 D31 -1.02273 0.00002 0.00000 -0.00034 -0.00034 -1.02307 D32 1.02495 -0.00001 0.00000 -0.00069 -0.00069 1.02426 D33 1.01084 -0.00001 0.00000 -0.00052 -0.00052 1.01033 D34 3.13069 0.00001 0.00000 -0.00041 -0.00041 3.13028 D35 -1.10481 -0.00001 0.00000 -0.00076 -0.00076 -1.10557 D36 -1.01288 -0.00000 0.00000 -0.00040 -0.00040 -1.01328 D37 1.10697 0.00002 0.00000 -0.00029 -0.00029 1.10668 D38 -3.12853 -0.00001 0.00000 -0.00064 -0.00064 -3.12918 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.082667 0.001800 NO RMS Displacement 0.018015 0.001200 NO Predicted change in Energy=-4.897429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.405996 -0.040215 3.065670 2 6 0 0.019035 -0.238674 1.954340 3 8 0 1.318155 -0.618894 1.711343 4 6 0 2.341617 0.335798 2.057069 5 6 0 6.221975 -0.108333 2.222057 6 6 0 4.858297 0.586177 2.295872 7 6 0 3.692173 -0.359709 1.979996 8 6 0 -0.811828 -0.255295 0.694122 9 1 0 -1.859169 -0.057743 0.927048 10 1 0 -0.437111 0.496313 -0.010430 11 1 0 -0.711905 -1.229569 0.203526 12 1 0 2.152450 0.721594 3.066187 13 1 0 2.294688 1.176736 1.349760 14 1 0 3.814795 -0.784380 0.974887 15 1 0 3.690649 -1.204333 2.680917 16 1 0 4.720215 1.014483 3.298474 17 1 0 4.842213 1.434000 1.596335 18 1 0 7.035717 0.588616 2.451174 19 1 0 6.282032 -0.938658 2.935821 20 1 0 6.404381 -0.517916 1.221167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206271 0.000000 3 O 2.267546 1.375255 0.000000 4 C 2.950938 2.394777 1.441679 0.000000 5 C 6.681790 6.210083 4.956708 3.909176 0.000000 6 C 5.357026 4.920922 3.785033 2.540353 1.532126 7 C 4.251559 3.675221 2.403189 1.521076 2.553758 8 C 2.415615 1.509556 2.388256 3.485862 7.199345 9 H 2.585677 2.148422 3.320451 4.367885 8.184406 10 H 3.122695 2.146764 2.699842 3.467224 7.049328 11 H 3.114484 2.140443 2.601457 3.899999 7.308237 12 H 2.669456 2.590323 2.080519 1.096787 4.238204 13 H 3.423304 2.747271 2.075728 1.099848 4.223256 14 H 4.768672 3.957893 2.608250 2.143868 2.794099 15 H 4.276178 3.865379 2.628981 2.140345 2.796316 16 H 5.238761 5.047592 4.094010 2.767567 2.162100 17 H 5.645879 5.117524 4.080023 2.769712 2.161958 18 H 7.493472 7.082731 5.890327 4.717395 1.095632 19 H 6.749354 6.377963 5.122663 4.233594 1.096588 20 H 7.071889 6.433363 5.110789 4.234809 1.096727 6 7 8 9 10 6 C 0.000000 7 C 1.534380 0.000000 8 C 5.951806 4.685126 0.000000 9 H 6.885685 5.658382 1.090964 0.000000 10 H 5.776543 4.663213 1.096231 1.791114 0.000000 11 H 6.221093 4.827878 1.095390 1.792449 1.760670 12 H 2.816617 2.172504 3.920197 4.612631 4.027673 13 H 2.795707 2.170444 3.482961 4.353981 3.126630 14 H 2.170788 1.098010 4.665234 5.720503 4.548597 15 H 2.172001 1.097580 5.012018 5.932217 5.212863 16 H 1.098965 2.164176 6.244877 7.075423 6.149419 17 H 1.099280 2.164989 5.969580 6.897953 5.597518 18 H 2.182953 3.507223 8.085999 9.047637 7.868366 19 H 2.182127 2.820665 7.470947 8.431508 7.475722 20 H 2.182747 2.820802 7.240195 8.281577 7.025063 11 12 13 14 15 11 H 0.000000 12 H 4.495152 0.000000 13 H 4.017930 1.781434 0.000000 14 H 4.613481 3.066739 2.509429 0.000000 15 H 5.051790 2.494731 3.064339 1.761338 0.000000 16 H 6.642469 2.594833 3.115605 3.074857 2.522802 17 H 6.315279 3.146874 2.572327 2.522498 3.076235 18 H 8.269424 4.923640 4.902689 3.799852 3.802227 19 H 7.514334 4.452739 4.784286 3.155364 2.617408 20 H 7.223820 4.797854 4.447242 2.614883 3.156957 16 17 18 19 20 16 H 0.000000 17 H 1.757315 0.000000 18 H 2.502166 2.501377 0.000000 19 H 2.526965 3.081689 1.770731 0.000000 20 H 3.082185 2.528062 1.770851 1.769754 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6739239 0.6950398 0.6635293 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0786620383 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.003150 0.014568 -0.004684 Rot= 0.999999 -0.001646 -0.000001 -0.000078 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.318979409 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002118526 0.008132884 -0.000624632 2 6 -0.002908293 -0.013196549 0.003753977 3 8 0.000491925 0.007643588 -0.009288476 4 6 0.000330658 -0.002574632 0.006114013 5 6 -0.000030694 0.000006057 0.000002223 6 6 0.000018298 0.000013471 0.000007703 7 6 -0.000009524 -0.000025769 -0.000020984 8 6 -0.000041130 0.000007952 0.000085692 9 1 0.000007205 -0.000001833 0.000004059 10 1 -0.000006852 -0.000004195 -0.000021942 11 1 0.000001501 0.000006085 -0.000023005 12 1 0.000015202 0.000009301 -0.000004501 13 1 0.000002895 -0.000007062 0.000005064 14 1 -0.000005861 -0.000000290 0.000003995 15 1 0.000004971 0.000005605 0.000008362 16 1 -0.000007261 -0.000003501 -0.000005428 17 1 -0.000003359 0.000005437 0.000000057 18 1 0.000008696 -0.000007283 0.000000651 19 1 0.000016103 -0.000012074 0.000004291 20 1 -0.000003006 0.000002808 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.013196549 RMS 0.002759219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010036588 RMS 0.001335501 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.93D-05 DEPred=-4.90D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.1852D+00 2.1390D-01 Trust test= 1.01D+00 RLast= 7.13D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00207 0.00233 0.00253 0.00312 Eigenvalues --- 0.03530 0.03730 0.04011 0.04149 0.04623 Eigenvalues --- 0.05133 0.05421 0.05472 0.05766 0.06140 Eigenvalues --- 0.06545 0.07948 0.08230 0.10740 0.11178 Eigenvalues --- 0.12512 0.12957 0.14219 0.14288 0.14447 Eigenvalues --- 0.15000 0.15440 0.15655 0.16621 0.17527 Eigenvalues --- 0.20810 0.21713 0.23905 0.25483 0.28874 Eigenvalues --- 0.29600 0.31238 0.33151 0.33998 0.34095 Eigenvalues --- 0.34203 0.34474 0.34639 0.34789 0.34837 Eigenvalues --- 0.34848 0.34995 0.35068 0.35429 0.35578 Eigenvalues --- 0.36472 0.41487 0.897771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.30266717D-07 EMin= 1.55523353D-03 Quartic linear search produced a step of 0.01664. Iteration 1 RMS(Cart)= 0.00052586 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27952 0.00002 0.00001 0.00005 0.00006 2.27958 R2 2.59886 -0.00005 -0.00004 -0.00026 -0.00030 2.59856 R3 2.85265 -0.00002 -0.00000 0.00008 0.00008 2.85272 R4 2.72438 -0.00001 0.00002 0.00005 0.00007 2.72445 R5 2.87442 -0.00000 -0.00000 0.00001 0.00001 2.87443 R6 2.07263 -0.00000 -0.00001 -0.00002 -0.00003 2.07260 R7 2.07841 -0.00001 -0.00001 -0.00004 -0.00005 2.07837 R8 2.89530 -0.00000 0.00000 -0.00002 -0.00002 2.89528 R9 2.07044 0.00000 -0.00000 0.00001 0.00001 2.07045 R10 2.07225 0.00001 -0.00000 0.00004 0.00004 2.07229 R11 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 R12 2.89956 0.00000 -0.00000 0.00002 0.00002 2.89958 R13 2.07674 -0.00001 -0.00000 -0.00002 -0.00002 2.07673 R14 2.07734 0.00000 -0.00000 0.00001 0.00001 2.07735 R15 2.07494 -0.00000 0.00000 -0.00002 -0.00002 2.07492 R16 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07412 R17 2.06162 -0.00001 -0.00000 -0.00003 -0.00003 2.06159 R18 2.07158 0.00001 -0.00000 0.00003 0.00003 2.07160 R19 2.06999 0.00001 -0.00000 0.00003 0.00003 2.07001 A1 2.14256 -0.00014 0.00006 0.00052 0.00058 2.14314 A2 2.18584 0.00041 -0.00004 -0.00086 -0.00090 2.18495 A3 1.94914 0.00014 -0.00006 0.00036 0.00030 1.94944 A4 2.03214 -0.00005 0.00003 -0.00013 -0.00010 2.03205 A5 1.89166 -0.00005 0.00001 -0.00018 -0.00017 1.89149 A6 1.90830 0.00003 -0.00001 0.00012 0.00012 1.90841 A7 1.89844 0.00001 -0.00004 -0.00000 -0.00005 1.89839 A8 1.93970 0.00000 0.00001 -0.00000 0.00001 1.93971 A9 1.93361 0.00001 0.00001 0.00003 0.00004 1.93365 A10 1.89166 -0.00001 0.00002 0.00004 0.00006 1.89172 A11 1.94189 0.00001 -0.00000 0.00008 0.00008 1.94197 A12 1.93973 0.00002 -0.00000 0.00017 0.00016 1.93989 A13 1.94045 -0.00001 0.00000 -0.00009 -0.00009 1.94036 A14 1.88060 -0.00002 0.00000 -0.00007 -0.00007 1.88053 A15 1.88061 -0.00000 0.00000 -0.00006 -0.00006 1.88055 A16 1.87772 -0.00001 0.00000 -0.00004 -0.00004 1.87768 A17 1.96826 -0.00002 0.00000 -0.00012 -0.00012 1.96814 A18 1.90970 0.00001 -0.00000 0.00007 0.00007 1.90977 A19 1.90919 0.00001 -0.00000 0.00006 0.00006 1.90925 A20 1.90983 0.00000 0.00000 -0.00004 -0.00004 1.90979 A21 1.91062 0.00001 -0.00000 0.00002 0.00002 1.91065 A22 1.85265 -0.00000 -0.00000 0.00001 0.00001 1.85266 A23 1.96329 0.00001 -0.00001 0.00005 0.00004 1.96333 A24 1.89905 -0.00001 0.00001 -0.00005 -0.00004 1.89900 A25 1.89471 0.00000 0.00001 -0.00003 -0.00002 1.89468 A26 1.91984 0.00000 -0.00001 0.00010 0.00009 1.91993 A27 1.92194 -0.00001 -0.00000 -0.00012 -0.00012 1.92183 A28 1.86200 0.00000 -0.00000 0.00005 0.00005 1.86204 A29 1.92640 -0.00002 -0.00001 -0.00023 -0.00024 1.92616 A30 1.91862 0.00003 -0.00001 0.00028 0.00027 1.91889 A31 1.91079 0.00002 0.00001 0.00021 0.00022 1.91101 A32 1.91901 -0.00001 -0.00000 -0.00001 -0.00001 1.91900 A33 1.92224 -0.00000 0.00001 -0.00001 -0.00000 1.92224 A34 1.86585 -0.00003 0.00001 -0.00023 -0.00022 1.86563 D1 -1.13097 0.01004 0.00000 0.00000 0.00000 -1.13097 D2 2.11918 0.00615 0.00046 -0.00021 0.00025 2.11943 D3 0.00367 -0.00198 0.00002 -0.00016 -0.00014 0.00352 D4 2.12347 -0.00198 0.00000 -0.00014 -0.00014 2.12332 D5 -2.11504 -0.00198 0.00001 -0.00014 -0.00013 -2.11516 D6 3.03347 0.00198 -0.00045 0.00016 -0.00029 3.03318 D7 -1.12992 0.00198 -0.00047 0.00018 -0.00029 -1.13021 D8 0.91476 0.00197 -0.00046 0.00019 -0.00027 0.91449 D9 2.94700 -0.00001 -0.00041 -0.00037 -0.00078 2.94622 D10 0.83013 0.00001 -0.00043 -0.00033 -0.00075 0.82937 D11 -1.23257 -0.00001 -0.00042 -0.00045 -0.00086 -1.23343 D12 3.11490 -0.00000 -0.00005 -0.00011 -0.00016 3.11474 D13 0.98313 -0.00001 -0.00005 -0.00023 -0.00028 0.98286 D14 -1.03689 -0.00001 -0.00005 -0.00025 -0.00030 -1.03719 D15 -1.07089 0.00001 -0.00005 -0.00008 -0.00012 -1.07102 D16 3.08053 -0.00000 -0.00004 -0.00020 -0.00024 3.08029 D17 1.06050 -0.00000 -0.00005 -0.00021 -0.00026 1.06024 D18 1.03328 0.00001 -0.00001 -0.00001 -0.00002 1.03326 D19 -1.09848 0.00000 -0.00001 -0.00013 -0.00014 -1.09862 D20 -3.11851 -0.00000 -0.00001 -0.00015 -0.00016 -3.11867 D21 3.14123 -0.00000 -0.00000 0.00006 0.00006 3.14128 D22 -1.01205 -0.00001 -0.00000 -0.00002 -0.00002 -1.01207 D23 1.01067 0.00000 -0.00000 0.00006 0.00006 1.01073 D24 -1.04620 0.00000 -0.00000 0.00014 0.00013 -1.04606 D25 1.08371 -0.00000 -0.00000 0.00006 0.00005 1.08377 D26 3.10643 0.00000 -0.00000 0.00014 0.00014 3.10657 D27 1.04496 0.00000 -0.00000 0.00014 0.00013 1.04510 D28 -3.10831 -0.00000 -0.00000 0.00006 0.00005 -3.10826 D29 -1.08559 0.00000 -0.00000 0.00014 0.00014 -1.08545 D30 3.14016 0.00000 -0.00001 0.00049 0.00048 3.14064 D31 -1.02307 0.00000 -0.00001 0.00053 0.00052 -1.02255 D32 1.02426 0.00000 -0.00001 0.00057 0.00056 1.02483 D33 1.01033 0.00000 -0.00001 0.00050 0.00049 1.01082 D34 3.13028 -0.00000 -0.00001 0.00054 0.00053 3.13082 D35 -1.10557 0.00000 -0.00001 0.00059 0.00058 -1.10500 D36 -1.01328 0.00000 -0.00001 0.00050 0.00050 -1.01278 D37 1.10668 0.00000 -0.00000 0.00054 0.00054 1.10722 D38 -3.12918 0.00000 -0.00001 0.00059 0.00058 -3.12860 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.952026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.406051 -0.040730 3.065309 2 6 0 0.019459 -0.238870 1.954073 3 8 0 1.318447 -0.618752 1.710744 4 6 0 2.341746 0.336085 2.056704 5 6 0 6.222003 -0.108453 2.222136 6 6 0 4.858444 0.586252 2.296091 7 6 0 3.692261 -0.359576 1.980203 8 6 0 -0.812084 -0.255355 0.694254 9 1 0 -1.859301 -0.058280 0.928059 10 1 0 -0.438238 0.496591 -0.010423 11 1 0 -0.712198 -1.229356 0.203079 12 1 0 2.152287 0.722097 3.065668 13 1 0 2.295058 1.176815 1.349169 14 1 0 3.815016 -0.784650 0.975290 15 1 0 3.690497 -1.203894 2.681491 16 1 0 4.720389 1.014465 3.298727 17 1 0 4.842373 1.434144 1.596624 18 1 0 7.035923 0.588280 2.451290 19 1 0 6.282103 -0.938972 2.935705 20 1 0 6.404248 -0.517842 1.221139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206302 0.000000 3 O 2.267786 1.375096 0.000000 4 C 2.951214 2.394604 1.441716 0.000000 5 C 6.681814 6.209704 4.956490 3.909140 0.000000 6 C 5.357211 4.920729 3.785003 2.540405 1.532116 7 C 4.251504 3.674878 2.403076 1.521081 2.553662 8 C 2.415125 1.509596 2.388404 3.486075 7.199610 9 H 2.584586 2.148269 3.320363 4.367856 8.184414 10 H 3.122479 2.147006 2.700435 3.468009 7.050476 11 H 3.114309 2.140647 2.601809 3.900399 7.308636 12 H 2.669645 2.589992 2.080622 1.096772 4.238390 13 H 3.423966 2.747440 2.075709 1.099824 4.223137 14 H 4.768544 3.957543 2.607925 2.143835 2.793825 15 H 4.275743 3.864832 2.628947 2.140332 2.796341 16 H 5.239113 5.047542 4.094178 2.767808 2.162138 17 H 5.646082 5.117348 4.079885 2.769574 2.162001 18 H 7.493708 7.082526 5.890235 4.717478 1.095634 19 H 6.749448 6.377653 5.122593 4.233772 1.096611 20 H 7.071688 6.432772 5.110310 4.234534 1.096726 6 7 8 9 10 6 C 0.000000 7 C 1.534392 0.000000 8 C 5.952233 4.685473 0.000000 9 H 6.885858 5.658413 1.090948 0.000000 10 H 5.777792 4.664401 1.096245 1.791103 0.000000 11 H 6.221671 4.828452 1.095403 1.792446 1.760548 12 H 2.816733 2.172504 3.920015 4.612072 4.027904 13 H 2.795778 2.170456 3.483440 4.354480 3.127635 14 H 2.170860 1.098002 4.665746 5.720815 4.550096 15 H 2.171924 1.097579 5.012193 5.931882 5.213876 16 H 1.098956 2.164149 6.245317 7.075533 6.150618 17 H 1.099287 2.165022 5.970056 6.898315 5.598791 18 H 2.183004 3.507197 8.086416 9.047834 7.869658 19 H 2.182252 2.820632 7.471207 8.431413 7.476864 20 H 2.182672 2.820656 7.240301 8.281506 7.026054 11 12 13 14 15 11 H 0.000000 12 H 4.495316 0.000000 13 H 4.018305 1.781438 0.000000 14 H 4.614081 3.066698 2.509463 0.000000 15 H 5.052416 2.494619 3.064328 1.761362 0.000000 16 H 6.643100 2.595176 3.115985 3.074879 2.522453 17 H 6.315811 3.146691 2.572210 2.522810 3.076198 18 H 8.269924 4.923948 4.902739 3.799705 3.802204 19 H 7.514774 4.453249 4.784368 3.154927 2.617486 20 H 7.224023 4.797802 4.446762 2.614527 3.157173 16 17 18 19 20 16 H 0.000000 17 H 1.757317 0.000000 18 H 2.502296 2.501520 0.000000 19 H 2.527183 3.081824 1.770707 0.000000 20 H 3.082161 2.527981 1.770816 1.769747 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6754098 0.6950086 0.6635194 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0788413050 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000243 0.000222 -0.000313 Rot= 1.000000 -0.000059 0.000016 -0.000019 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318979614 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002258422 0.008121318 -0.000580119 2 6 -0.003147716 -0.013189939 0.003692953 3 8 0.000514733 0.007679261 -0.009225746 4 6 0.000369453 -0.002610954 0.006100881 5 6 -0.000006367 0.000003059 -0.000002129 6 6 0.000006831 -0.000000082 0.000003778 7 6 -0.000005807 -0.000006182 0.000000547 8 6 0.000002707 -0.000006204 0.000024368 9 1 -0.000000103 -0.000000527 -0.000002427 10 1 -0.000000924 0.000004057 -0.000004951 11 1 0.000002130 0.000001045 -0.000006217 12 1 0.000002633 0.000004765 0.000000291 13 1 -0.000000045 0.000000736 -0.000000142 14 1 0.000000700 0.000001550 0.000000687 15 1 0.000000781 -0.000000409 0.000000231 16 1 -0.000004851 -0.000000172 -0.000001349 17 1 0.000004243 -0.000000637 0.000000920 18 1 0.000003558 -0.000001747 0.000001733 19 1 -0.000000064 0.000001609 -0.000001300 20 1 -0.000000313 -0.000000548 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.013189939 RMS 0.002761156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010058832 RMS 0.001337948 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-07 DEPred=-1.95D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.65D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00155 0.00207 0.00233 0.00255 0.00312 Eigenvalues --- 0.03534 0.03745 0.04011 0.04148 0.04624 Eigenvalues --- 0.05139 0.05426 0.05472 0.05767 0.06146 Eigenvalues --- 0.06529 0.07948 0.08227 0.10718 0.11162 Eigenvalues --- 0.12804 0.12894 0.14151 0.14295 0.14461 Eigenvalues --- 0.14876 0.15153 0.15544 0.16640 0.17459 Eigenvalues --- 0.20784 0.21383 0.23902 0.25406 0.28923 Eigenvalues --- 0.29596 0.31238 0.32992 0.33641 0.34015 Eigenvalues --- 0.34207 0.34463 0.34637 0.34790 0.34844 Eigenvalues --- 0.34867 0.34989 0.35085 0.35290 0.35570 Eigenvalues --- 0.36518 0.41339 0.897741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.96007814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70342 -0.70342 Iteration 1 RMS(Cart)= 0.00098802 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27958 0.00000 0.00004 -0.00003 0.00001 2.27959 R2 2.59856 -0.00001 -0.00021 0.00018 -0.00003 2.59852 R3 2.85272 -0.00001 0.00005 -0.00009 -0.00004 2.85268 R4 2.72445 0.00000 0.00005 -0.00003 0.00001 2.72446 R5 2.87443 -0.00000 0.00001 0.00000 0.00001 2.87444 R6 2.07260 0.00000 -0.00002 0.00002 0.00000 2.07260 R7 2.07837 0.00000 -0.00003 0.00003 -0.00000 2.07837 R8 2.89528 -0.00000 -0.00001 -0.00000 -0.00002 2.89526 R9 2.07045 0.00000 0.00000 0.00000 0.00001 2.07046 R10 2.07229 -0.00000 0.00003 -0.00004 -0.00001 2.07229 R11 2.07251 0.00000 -0.00000 0.00001 0.00001 2.07252 R12 2.89958 0.00000 0.00002 -0.00000 0.00001 2.89959 R13 2.07673 -0.00000 -0.00001 0.00001 -0.00000 2.07672 R14 2.07735 -0.00000 0.00001 -0.00001 -0.00000 2.07735 R15 2.07492 -0.00000 -0.00001 0.00001 -0.00000 2.07492 R16 2.07412 0.00000 -0.00000 -0.00000 -0.00000 2.07412 R17 2.06159 -0.00000 -0.00002 0.00002 -0.00000 2.06159 R18 2.07160 0.00001 0.00002 0.00002 0.00003 2.07164 R19 2.07001 0.00000 0.00002 -0.00003 -0.00001 2.07001 A1 2.14314 -0.00030 0.00041 -0.00038 0.00003 2.14316 A2 2.18495 0.00059 -0.00063 0.00059 -0.00004 2.18491 A3 1.94944 0.00012 0.00021 -0.00020 0.00001 1.94944 A4 2.03205 -0.00001 -0.00007 0.00005 -0.00002 2.03203 A5 1.89149 -0.00001 -0.00012 0.00010 -0.00002 1.89146 A6 1.90841 0.00001 0.00008 -0.00003 0.00005 1.90846 A7 1.89839 0.00000 -0.00003 -0.00000 -0.00003 1.89836 A8 1.93971 -0.00000 0.00001 -0.00002 -0.00001 1.93970 A9 1.93365 0.00000 0.00002 -0.00002 0.00001 1.93366 A10 1.89172 -0.00000 0.00004 -0.00003 0.00001 1.89173 A11 1.94197 0.00001 0.00006 -0.00002 0.00004 1.94201 A12 1.93989 -0.00000 0.00011 -0.00013 -0.00001 1.93988 A13 1.94036 -0.00000 -0.00006 0.00005 -0.00001 1.94035 A14 1.88053 -0.00000 -0.00005 0.00003 -0.00002 1.88051 A15 1.88055 -0.00000 -0.00004 0.00004 0.00000 1.88056 A16 1.87768 0.00000 -0.00003 0.00002 -0.00001 1.87768 A17 1.96814 -0.00000 -0.00008 0.00006 -0.00003 1.96812 A18 1.90977 0.00001 0.00005 0.00000 0.00005 1.90983 A19 1.90925 -0.00000 0.00004 -0.00008 -0.00003 1.90922 A20 1.90979 -0.00000 -0.00003 0.00001 -0.00002 1.90977 A21 1.91065 0.00000 0.00002 0.00001 0.00003 1.91067 A22 1.85266 -0.00000 0.00000 -0.00000 0.00000 1.85266 A23 1.96333 0.00000 0.00003 -0.00000 0.00003 1.96336 A24 1.89900 -0.00000 -0.00003 0.00002 -0.00001 1.89899 A25 1.89468 -0.00000 -0.00002 0.00001 -0.00000 1.89468 A26 1.91993 -0.00000 0.00006 -0.00008 -0.00002 1.91991 A27 1.92183 -0.00000 -0.00008 0.00008 -0.00001 1.92182 A28 1.86204 0.00000 0.00003 -0.00003 0.00001 1.86205 A29 1.92616 0.00000 -0.00017 0.00020 0.00002 1.92619 A30 1.91889 0.00000 0.00019 -0.00023 -0.00005 1.91885 A31 1.91101 0.00000 0.00015 -0.00007 0.00008 1.91109 A32 1.91900 -0.00000 -0.00001 -0.00009 -0.00010 1.91890 A33 1.92224 -0.00000 -0.00000 0.00008 0.00008 1.92232 A34 1.86563 -0.00000 -0.00016 0.00011 -0.00004 1.86558 D1 -1.13097 0.01006 0.00000 0.00000 0.00000 -1.13097 D2 2.11943 0.00614 0.00018 -0.00009 0.00008 2.11951 D3 0.00352 -0.00198 -0.00010 -0.00101 -0.00111 0.00242 D4 2.12332 -0.00198 -0.00010 -0.00114 -0.00124 2.12208 D5 -2.11516 -0.00198 -0.00009 -0.00118 -0.00127 -2.11643 D6 3.03318 0.00198 -0.00020 -0.00098 -0.00118 3.03199 D7 -1.13021 0.00198 -0.00020 -0.00111 -0.00132 -1.13153 D8 0.91449 0.00198 -0.00019 -0.00116 -0.00135 0.91314 D9 2.94622 -0.00000 -0.00055 -0.00079 -0.00133 2.94489 D10 0.82937 -0.00000 -0.00053 -0.00080 -0.00133 0.82804 D11 -1.23343 -0.00000 -0.00061 -0.00075 -0.00135 -1.23478 D12 3.11474 -0.00000 -0.00011 -0.00011 -0.00022 3.11452 D13 0.98286 -0.00000 -0.00020 -0.00002 -0.00021 0.98264 D14 -1.03719 -0.00000 -0.00021 -0.00000 -0.00021 -1.03741 D15 -1.07102 0.00000 -0.00009 -0.00010 -0.00018 -1.07120 D16 3.08029 0.00000 -0.00017 -0.00001 -0.00017 3.08011 D17 1.06024 0.00000 -0.00018 0.00001 -0.00018 1.06006 D18 1.03326 0.00000 -0.00002 -0.00016 -0.00017 1.03309 D19 -1.09862 0.00000 -0.00010 -0.00007 -0.00016 -1.09879 D20 -3.11867 0.00000 -0.00011 -0.00005 -0.00017 -3.11884 D21 3.14128 0.00000 0.00004 0.00002 0.00006 3.14134 D22 -1.01207 -0.00000 -0.00002 0.00007 0.00005 -1.01202 D23 1.01073 0.00000 0.00004 0.00003 0.00007 1.01080 D24 -1.04606 0.00000 0.00009 -0.00004 0.00006 -1.04601 D25 1.08377 -0.00000 0.00004 0.00001 0.00005 1.08382 D26 3.10657 0.00000 0.00010 -0.00003 0.00007 3.10664 D27 1.04510 0.00000 0.00009 -0.00006 0.00004 1.04513 D28 -3.10826 -0.00000 0.00004 -0.00001 0.00003 -3.10823 D29 -1.08545 -0.00000 0.00010 -0.00005 0.00005 -1.08541 D30 3.14064 0.00000 0.00034 -0.00038 -0.00004 3.14060 D31 -1.02255 0.00000 0.00037 -0.00041 -0.00004 -1.02259 D32 1.02483 0.00000 0.00040 -0.00044 -0.00005 1.02478 D33 1.01082 -0.00000 0.00035 -0.00042 -0.00007 1.01075 D34 3.13082 -0.00000 0.00038 -0.00045 -0.00008 3.13074 D35 -1.10500 -0.00000 0.00041 -0.00049 -0.00008 -1.10508 D36 -1.01278 -0.00000 0.00035 -0.00043 -0.00008 -1.01286 D37 1.10722 -0.00000 0.00038 -0.00047 -0.00009 1.10713 D38 -3.12860 -0.00000 0.00041 -0.00050 -0.00009 -3.12869 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003366 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-4.660153D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.405338 -0.041980 3.065606 2 6 0 0.019693 -0.239251 1.954027 3 8 0 1.318637 -0.618639 1.709787 4 6 0 2.341859 0.336234 2.055912 5 6 0 6.222029 -0.108591 2.222672 6 6 0 4.858542 0.586315 2.295897 7 6 0 3.692355 -0.359551 1.980102 8 6 0 -0.812499 -0.255172 0.694654 9 1 0 -1.859840 -0.059705 0.929249 10 1 0 -0.440019 0.498256 -0.009190 11 1 0 -0.711589 -1.228333 0.202032 12 1 0 2.152070 0.722539 3.064702 13 1 0 2.295480 1.176763 1.348118 14 1 0 3.815362 -0.785066 0.975408 15 1 0 3.690329 -1.203559 2.681760 16 1 0 4.720189 1.015029 3.298277 17 1 0 4.842817 1.433865 1.596013 18 1 0 7.035997 0.588101 2.451794 19 1 0 6.281782 -0.938816 2.936608 20 1 0 6.404525 -0.518438 1.221905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206307 0.000000 3 O 2.267791 1.375079 0.000000 4 C 2.951207 2.394581 1.441724 0.000000 5 C 6.681090 6.209525 4.956455 3.909142 0.000000 6 C 5.356831 4.920659 3.785018 2.540438 1.532107 7 C 4.250913 3.674723 2.403067 1.521086 2.553639 8 C 2.415086 1.509575 2.388377 3.486081 7.200063 9 H 2.584552 2.148267 3.320296 4.368113 8.184860 10 H 3.122087 2.146968 2.700964 3.468392 7.052117 11 H 3.114687 2.140687 2.601320 3.899780 7.308341 12 H 2.669237 2.589531 2.080664 1.096772 4.238438 13 H 3.424839 2.747986 2.075692 1.099824 4.223123 14 H 4.768167 3.957614 2.607804 2.143831 2.793802 15 H 4.274471 3.864331 2.629028 2.140332 2.796286 16 H 5.238553 5.047265 4.094231 2.767795 2.162168 17 H 5.646323 5.117618 4.079897 2.769674 2.161966 18 H 7.493146 7.082429 5.890246 4.717530 1.095638 19 H 6.748224 6.377194 5.122539 4.233718 1.096608 20 H 7.071103 6.432731 5.110218 4.234535 1.096729 6 7 8 9 10 6 C 0.000000 7 C 1.534399 0.000000 8 C 5.952545 4.685827 0.000000 9 H 6.886343 5.658716 1.090946 0.000000 10 H 5.778921 4.665793 1.096263 1.791056 0.000000 11 H 6.221219 4.828150 1.095399 1.792489 1.760532 12 H 2.816844 2.172499 3.919402 4.611668 4.027163 13 H 2.795747 2.170466 3.483819 4.355570 3.128196 14 H 2.170853 1.098000 4.666552 5.721555 4.552429 15 H 2.171925 1.097578 5.012334 5.931616 5.215090 16 H 1.098955 2.164139 6.245230 7.075601 6.150946 17 H 1.099285 2.165048 5.970586 6.899343 5.600036 18 H 2.183030 3.507205 8.086875 9.048409 7.871171 19 H 2.182234 2.820565 7.471449 8.431390 7.478336 20 H 2.182660 2.820634 7.241046 8.282259 7.028303 11 12 13 14 15 11 H 0.000000 12 H 4.494587 0.000000 13 H 4.017519 1.781445 0.000000 14 H 4.613878 3.066686 2.509527 0.000000 15 H 5.052380 2.494542 3.064334 1.761365 0.000000 16 H 6.642560 2.595254 3.115845 3.074861 2.522467 17 H 6.315212 3.146928 2.572252 2.522791 3.076213 18 H 8.269579 4.924071 4.902767 3.799710 3.802161 19 H 7.514583 4.453204 4.784305 3.154865 2.617377 20 H 7.223792 4.797844 4.446784 2.614502 3.157124 16 17 18 19 20 16 H 0.000000 17 H 1.757317 0.000000 18 H 2.502352 2.501543 0.000000 19 H 2.527229 3.081790 1.770695 0.000000 20 H 3.082179 2.527919 1.770823 1.769744 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6759378 0.6950115 0.6635425 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0805984101 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000097 0.000491 -0.000010 Rot= 1.000000 -0.000142 -0.000014 -0.000038 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.318979660 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002265325 0.008128727 -0.000576553 2 6 -0.003165982 -0.013215404 0.003692098 3 8 0.000516603 0.007705598 -0.009209973 4 6 0.000385327 -0.002620491 0.006093697 5 6 -0.000000575 -0.000000357 0.000000879 6 6 0.000001900 -0.000000081 0.000000302 7 6 -0.000000503 0.000001728 -0.000000190 8 6 0.000001069 0.000001334 0.000002091 9 1 -0.000000605 0.000000344 -0.000000809 10 1 -0.000000468 0.000000850 -0.000000491 11 1 -0.000000238 0.000000728 -0.000000940 12 1 -0.000000753 -0.000001766 -0.000000342 13 1 -0.000000920 -0.000000249 -0.000000257 14 1 0.000000090 0.000000400 -0.000000369 15 1 0.000000421 -0.000000513 -0.000000158 16 1 -0.000000178 -0.000000351 0.000000465 17 1 -0.000000720 0.000000518 0.000000570 18 1 -0.000000018 -0.000000627 0.000000237 19 1 0.000000749 -0.000000949 -0.000000087 20 1 -0.000000523 0.000000564 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.013215404 RMS 0.002764229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010067585 RMS 0.001339098 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.67D-08 DEPred=-4.66D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.90D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00149 0.00206 0.00234 0.00254 0.00311 Eigenvalues --- 0.03533 0.03729 0.04008 0.04148 0.04623 Eigenvalues --- 0.05139 0.05427 0.05473 0.05766 0.06160 Eigenvalues --- 0.06531 0.07947 0.08224 0.10701 0.11125 Eigenvalues --- 0.12747 0.12904 0.14125 0.14292 0.14546 Eigenvalues --- 0.14907 0.15108 0.15647 0.16669 0.17471 Eigenvalues --- 0.20702 0.21547 0.24003 0.25630 0.28897 Eigenvalues --- 0.29607 0.31237 0.33108 0.33602 0.34012 Eigenvalues --- 0.34206 0.34496 0.34637 0.34794 0.34845 Eigenvalues --- 0.34865 0.34995 0.35087 0.35266 0.35577 Eigenvalues --- 0.36528 0.41680 0.897721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.63458773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03898 -0.03406 -0.00491 Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27959 0.00000 0.00000 0.00000 0.00000 2.27959 R2 2.59852 0.00000 -0.00000 0.00000 -0.00000 2.59852 R3 2.85268 -0.00000 -0.00000 -0.00000 -0.00000 2.85268 R4 2.72446 0.00000 0.00000 -0.00000 -0.00000 2.72446 R5 2.87444 -0.00000 0.00000 -0.00000 -0.00000 2.87443 R6 2.07260 -0.00000 -0.00000 -0.00000 -0.00000 2.07260 R7 2.07837 0.00000 -0.00000 0.00000 -0.00000 2.07837 R8 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R9 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07045 R10 2.07229 0.00000 -0.00000 0.00000 0.00000 2.07229 R11 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 R12 2.89959 0.00000 0.00000 0.00000 0.00000 2.89960 R13 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 R14 2.07735 0.00000 -0.00000 0.00000 0.00000 2.07735 R15 2.07492 0.00000 -0.00000 0.00000 0.00000 2.07492 R16 2.07412 0.00000 -0.00000 0.00000 0.00000 2.07412 R17 2.06159 0.00000 -0.00000 0.00000 0.00000 2.06159 R18 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 R19 2.07001 0.00000 -0.00000 -0.00000 -0.00000 2.07000 A1 2.14316 -0.00031 0.00000 -0.00000 0.00000 2.14317 A2 2.18491 0.00059 -0.00001 -0.00000 -0.00001 2.18490 A3 1.94944 0.00012 0.00000 0.00001 0.00001 1.94945 A4 2.03203 0.00000 -0.00000 0.00003 0.00003 2.03206 A5 1.89146 0.00000 -0.00000 0.00002 0.00002 1.89148 A6 1.90846 -0.00000 0.00000 -0.00001 -0.00001 1.90845 A7 1.89836 -0.00000 -0.00000 -0.00001 -0.00001 1.89835 A8 1.93970 -0.00000 -0.00000 -0.00000 -0.00000 1.93970 A9 1.93366 -0.00000 0.00000 0.00000 0.00000 1.93366 A10 1.89173 0.00000 0.00000 0.00001 0.00001 1.89173 A11 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A12 1.93988 0.00000 0.00000 0.00001 0.00001 1.93989 A13 1.94035 -0.00000 -0.00000 -0.00001 -0.00001 1.94034 A14 1.88051 -0.00000 -0.00000 -0.00000 -0.00000 1.88051 A15 1.88056 0.00000 -0.00000 -0.00000 -0.00000 1.88055 A16 1.87768 -0.00000 -0.00000 0.00000 -0.00000 1.87768 A17 1.96812 -0.00000 -0.00000 -0.00000 -0.00001 1.96811 A18 1.90983 0.00000 0.00000 0.00000 0.00000 1.90983 A19 1.90922 0.00000 -0.00000 0.00001 0.00001 1.90922 A20 1.90977 0.00000 -0.00000 0.00000 0.00000 1.90977 A21 1.91067 -0.00000 0.00000 -0.00000 -0.00000 1.91067 A22 1.85266 -0.00000 0.00000 -0.00000 -0.00000 1.85266 A23 1.96336 0.00000 0.00000 0.00000 0.00000 1.96336 A24 1.89899 -0.00000 -0.00000 0.00000 0.00000 1.89899 A25 1.89468 -0.00000 -0.00000 0.00000 0.00000 1.89468 A26 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A27 1.92182 -0.00000 -0.00000 -0.00000 -0.00001 1.92181 A28 1.86205 0.00000 0.00000 -0.00000 0.00000 1.86205 A29 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A30 1.91885 0.00000 -0.00000 0.00001 0.00000 1.91885 A31 1.91109 0.00000 0.00000 0.00000 0.00001 1.91110 A32 1.91890 -0.00000 -0.00000 -0.00000 -0.00001 1.91889 A33 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A34 1.86558 -0.00000 -0.00000 -0.00000 -0.00000 1.86558 D1 -1.13097 0.01007 0.00000 0.00000 -0.00000 -1.13097 D2 2.11951 0.00614 0.00000 -0.00001 -0.00001 2.11951 D3 0.00242 -0.00199 -0.00004 -0.00001 -0.00006 0.00236 D4 2.12208 -0.00199 -0.00005 -0.00001 -0.00006 2.12202 D5 -2.11643 -0.00199 -0.00005 -0.00001 -0.00006 -2.11649 D6 3.03199 0.00199 -0.00005 0.00000 -0.00005 3.03195 D7 -1.13153 0.00199 -0.00005 0.00000 -0.00005 -1.13158 D8 0.91314 0.00199 -0.00005 0.00000 -0.00005 0.91309 D9 2.94489 -0.00000 -0.00006 0.00000 -0.00005 2.94483 D10 0.82804 -0.00000 -0.00006 0.00000 -0.00005 0.82798 D11 -1.23478 0.00000 -0.00006 0.00001 -0.00005 -1.23483 D12 3.11452 0.00000 -0.00001 0.00001 -0.00000 3.11451 D13 0.98264 0.00000 -0.00001 0.00001 -0.00000 0.98264 D14 -1.03741 -0.00000 -0.00001 0.00001 -0.00000 -1.03741 D15 -1.07120 -0.00000 -0.00001 0.00000 -0.00001 -1.07120 D16 3.08011 -0.00000 -0.00001 0.00000 -0.00001 3.08011 D17 1.06006 -0.00000 -0.00001 -0.00000 -0.00001 1.06005 D18 1.03309 0.00000 -0.00001 0.00001 0.00000 1.03309 D19 -1.09879 0.00000 -0.00001 0.00001 0.00000 -1.09878 D20 -3.11884 0.00000 -0.00001 0.00001 -0.00000 -3.11884 D21 3.14134 -0.00000 0.00000 -0.00002 -0.00002 3.14132 D22 -1.01202 -0.00000 0.00000 -0.00002 -0.00002 -1.01204 D23 1.01080 -0.00000 0.00000 -0.00002 -0.00001 1.01079 D24 -1.04601 -0.00000 0.00000 -0.00002 -0.00001 -1.04602 D25 1.08382 -0.00000 0.00000 -0.00001 -0.00001 1.08381 D26 3.10664 0.00000 0.00000 -0.00001 -0.00001 3.10663 D27 1.04513 -0.00000 0.00000 -0.00001 -0.00001 1.04512 D28 -3.10823 -0.00000 0.00000 -0.00001 -0.00001 -3.10824 D29 -1.08541 0.00000 0.00000 -0.00001 -0.00001 -1.08542 D30 3.14060 -0.00000 0.00000 0.00000 0.00000 3.14061 D31 -1.02259 0.00000 0.00000 0.00001 0.00001 -1.02259 D32 1.02478 -0.00000 0.00000 0.00000 0.00000 1.02478 D33 1.01075 -0.00000 -0.00000 0.00000 0.00000 1.01075 D34 3.13074 0.00000 -0.00000 0.00000 0.00000 3.13074 D35 -1.10508 -0.00000 -0.00000 0.00000 -0.00000 -1.10508 D36 -1.01286 0.00000 -0.00000 0.00001 0.00001 -1.01286 D37 1.10713 0.00000 -0.00000 0.00001 0.00001 1.10714 D38 -3.12869 -0.00000 -0.00000 0.00000 0.00000 -3.12868 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-8.514445D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2063 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3751 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4417 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0968 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0998 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7942 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1859 -DE/DX = 0.0006 ! ! A3 A(3,2,8) 111.6949 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.4265 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3729 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3468 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.7679 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.1366 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.7904 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.388 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2691 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.147 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1736 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7453 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7479 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.583 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7649 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.425 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3901 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4218 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4735 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1495 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4922 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.8044 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.5571 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.003 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1121 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6877 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.3623 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.942 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.4975 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9448 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1406 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.8901 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -64.7999 -DE/DX = 0.0101 ! ! D2 D(8,2,3,4) 121.4393 -DE/DX = 0.0061 ! ! D3 D(1,2,8,9) 0.1386 -DE/DX = -0.002 ! ! D4 D(1,2,8,10) 121.5864 -DE/DX = -0.002 ! ! D5 D(1,2,8,11) -121.2628 -DE/DX = -0.002 ! ! D6 D(3,2,8,9) 173.7205 -DE/DX = 0.002 ! ! D7 D(3,2,8,10) -64.8317 -DE/DX = 0.002 ! ! D8 D(3,2,8,11) 52.3192 -DE/DX = 0.002 ! ! D9 D(2,3,4,7) 168.7295 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 47.4431 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -70.7479 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.4487 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.3013 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.4391 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.3751 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.4775 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.7371 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.1915 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.9558 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.6962 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9857 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9844 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9146 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9317 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0982 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9972 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8818 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0883 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1893 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9432 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5902 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.7154 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9114 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.378 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3163 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0327 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4339 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01410507 RMS(Int)= 0.00405773 Iteration 2 RMS(Cart)= 0.00015932 RMS(Int)= 0.00405608 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405608 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405608 Iteration 1 RMS(Cart)= 0.00535108 RMS(Int)= 0.00154001 Iteration 2 RMS(Cart)= 0.00203193 RMS(Int)= 0.00171186 Iteration 3 RMS(Cart)= 0.00077190 RMS(Int)= 0.00185351 Iteration 4 RMS(Cart)= 0.00029329 RMS(Int)= 0.00191564 Iteration 5 RMS(Cart)= 0.00011145 RMS(Int)= 0.00194029 Iteration 6 RMS(Cart)= 0.00004235 RMS(Int)= 0.00194981 Iteration 7 RMS(Cart)= 0.00001609 RMS(Int)= 0.00195344 Iteration 8 RMS(Cart)= 0.00000612 RMS(Int)= 0.00195483 Iteration 9 RMS(Cart)= 0.00000232 RMS(Int)= 0.00195535 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00195556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.386083 0.013411 3.053948 2 6 0 0.021525 -0.227370 1.944353 3 8 0 1.320161 -0.604927 1.695683 4 6 0 2.344533 0.342475 2.058560 5 6 0 6.223717 -0.111602 2.223247 6 6 0 4.861309 0.584364 2.305899 7 6 0 3.693958 -0.354295 1.973303 8 6 0 -0.822963 -0.272560 0.693880 9 1 0 -1.866972 -0.065329 0.933207 10 1 0 -0.453550 0.459805 -0.033468 11 1 0 -0.731784 -1.259092 0.226547 12 1 0 2.154027 0.712740 3.073221 13 1 0 2.300520 1.194420 1.364380 14 1 0 3.817609 -0.763726 0.962017 15 1 0 3.689569 -1.209537 2.661228 16 1 0 4.722325 0.997056 3.314903 17 1 0 4.847950 1.443152 1.619784 18 1 0 7.038554 0.579912 2.464666 19 1 0 6.281121 -0.953364 2.923756 20 1 0 6.406857 -0.505535 1.216218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206366 0.000000 3 O 2.266824 1.375079 0.000000 4 C 2.924952 2.394605 1.441731 0.000000 5 C 6.662969 6.209539 4.956467 3.909141 0.000000 6 C 5.331105 4.920684 3.785037 2.540442 1.532109 7 C 4.236712 3.674740 2.403082 1.521086 2.553636 8 C 2.417139 1.509598 2.388945 3.503377 7.212529 9 H 2.587812 2.148277 3.321197 4.378298 8.193022 10 H 3.120249 2.147017 2.696232 3.495656 7.071433 11 H 3.119770 2.140743 2.607061 3.922373 7.326837 12 H 2.634690 2.589540 2.080671 1.096780 4.238440 13 H 3.386334 2.748031 2.075696 1.099833 4.223129 14 H 4.759322 3.957640 2.607821 2.143838 2.793801 15 H 4.273262 3.864338 2.629054 2.140344 2.796283 16 H 5.208789 5.047291 4.094257 2.767810 2.162178 17 H 5.612138 5.117653 4.079913 2.769678 2.161981 18 H 7.469499 7.082453 5.890264 4.717535 1.095643 19 H 6.738190 6.377212 5.122567 4.233732 1.096618 20 H 7.056245 6.432731 5.110210 4.234518 1.096737 6 7 8 9 10 6 C 0.000000 7 C 1.534408 0.000000 8 C 5.970249 4.695336 0.000000 9 H 6.897546 5.664737 1.090952 0.000000 10 H 5.808259 4.678857 1.096294 1.791086 0.000000 11 H 6.245375 4.843243 1.095427 1.792510 1.760576 12 H 2.816848 2.172503 3.936312 4.620983 4.063859 13 H 2.795758 2.170477 3.515359 4.375028 3.174672 14 H 2.170869 1.098009 4.674190 5.727395 4.553110 15 H 2.171938 1.097588 5.011121 5.930465 5.216658 16 H 1.098964 2.164158 6.263538 7.086605 6.187884 17 H 1.099295 2.165061 5.996684 6.916436 5.639691 18 H 2.183031 3.507208 8.103447 9.059255 7.898526 19 H 2.182251 2.820577 7.476888 8.434590 7.489860 20 H 2.182660 2.820616 7.252408 8.290363 7.039799 11 12 13 14 15 11 H 0.000000 12 H 4.507724 0.000000 13 H 4.063158 1.781463 0.000000 14 H 4.635006 3.066698 2.509539 0.000000 15 H 5.047622 2.494550 3.064356 1.761380 0.000000 16 H 6.661490 2.595264 3.115868 3.074888 2.522485 17 H 6.354263 3.146935 2.572255 2.522810 3.076234 18 H 8.292724 4.924082 4.902776 3.799711 3.802166 19 H 7.519922 4.453217 4.784329 3.154881 2.617382 20 H 7.246205 4.797835 4.446774 2.614476 3.157108 16 17 18 19 20 16 H 0.000000 17 H 1.757332 0.000000 18 H 2.502365 2.501551 0.000000 19 H 2.527247 3.081819 1.770707 0.000000 20 H 3.082193 2.527932 1.770836 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.6971037 0.6957342 0.6633291 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1451016648 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009096 -0.008889 -0.012174 Rot= 0.999986 0.004999 0.000584 0.001646 Ang= 0.61 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.319986036 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001212653 0.007358370 -0.000785388 2 6 -0.000970041 -0.010408665 0.004253311 3 8 -0.000614917 0.007194892 -0.010333128 4 6 0.000515488 -0.002611738 0.006741992 5 6 0.000000071 0.000002818 -0.000004910 6 6 -0.000010397 -0.000009077 0.000012290 7 6 -0.000078719 -0.000047796 -0.000083324 8 6 0.000028732 -0.001154641 0.000232293 9 1 0.000028484 -0.000118543 0.000088091 10 1 0.000111918 -0.000014779 0.000269874 11 1 -0.000129958 0.000016592 -0.000185249 12 1 -0.000034859 -0.000012427 -0.000197495 13 1 -0.000136183 -0.000146989 -0.000015951 14 1 0.000050088 -0.000023361 0.000006453 15 1 0.000036993 -0.000016840 0.000006108 16 1 -0.000007394 -0.000001329 -0.000012281 17 1 -0.000004285 -0.000005948 0.000005816 18 1 0.000000954 -0.000003183 -0.000000099 19 1 0.000000175 0.000001939 -0.000002141 20 1 0.000001196 0.000000704 0.000003739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010408665 RMS 0.002571361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009806402 RMS 0.001332549 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.00206 0.00234 0.00254 0.00311 Eigenvalues --- 0.03533 0.03730 0.04008 0.04148 0.04623 Eigenvalues --- 0.05139 0.05427 0.05473 0.05766 0.06159 Eigenvalues --- 0.06531 0.07947 0.08224 0.10701 0.11124 Eigenvalues --- 0.12744 0.12899 0.14125 0.14292 0.14545 Eigenvalues --- 0.14906 0.15108 0.15648 0.16669 0.17471 Eigenvalues --- 0.20704 0.21559 0.24004 0.25642 0.28897 Eigenvalues --- 0.29607 0.31236 0.33113 0.33627 0.34013 Eigenvalues --- 0.34207 0.34497 0.34637 0.34794 0.34845 Eigenvalues --- 0.34865 0.34996 0.35086 0.35277 0.35578 Eigenvalues --- 0.36526 0.41685 0.897721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.10873027D-05 EMin= 1.49140306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01752432 RMS(Int)= 0.00021668 Iteration 2 RMS(Cart)= 0.00031681 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002237 Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000346 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27970 0.00034 0.00000 0.00077 0.00077 2.28047 R2 2.59852 -0.00075 0.00000 -0.00285 -0.00285 2.59567 R3 2.85273 -0.00032 0.00000 -0.00013 -0.00013 2.85260 R4 2.72448 -0.00002 0.00000 0.00102 0.00102 2.72550 R5 2.87444 0.00004 0.00000 -0.00009 -0.00009 2.87435 R6 2.07261 -0.00018 0.00000 -0.00076 -0.00076 2.07186 R7 2.07838 -0.00010 0.00000 -0.00054 -0.00054 2.07784 R8 2.89527 0.00000 0.00000 -0.00008 -0.00008 2.89518 R9 2.07046 -0.00000 0.00000 -0.00002 -0.00002 2.07045 R10 2.07231 -0.00000 0.00000 0.00002 0.00002 2.07233 R11 2.07253 -0.00000 0.00000 -0.00001 -0.00001 2.07253 R12 2.89961 -0.00002 0.00000 0.00011 0.00011 2.89972 R13 2.07674 -0.00001 0.00000 -0.00002 -0.00002 2.07672 R14 2.07737 -0.00001 0.00000 0.00001 0.00001 2.07737 R15 2.07494 0.00001 0.00000 0.00002 0.00002 2.07496 R16 2.07414 0.00002 0.00000 0.00008 0.00008 2.07422 R17 2.06160 -0.00003 0.00000 -0.00003 -0.00003 2.06157 R18 2.07170 -0.00015 0.00000 -0.00010 -0.00010 2.07159 R19 2.07006 0.00005 0.00000 -0.00020 -0.00020 2.06986 A1 2.14151 0.00094 0.00000 0.00394 0.00382 2.14533 A2 2.18813 -0.00004 0.00000 -0.00286 -0.00297 2.18516 A3 1.95012 -0.00069 0.00000 -0.00324 -0.00335 1.94677 A4 2.03205 -0.00019 0.00000 0.00262 0.00262 2.03467 A5 1.89147 -0.00001 0.00000 0.00088 0.00088 1.89236 A6 1.90846 0.00001 0.00000 -0.00054 -0.00054 1.90792 A7 1.89835 -0.00014 0.00000 -0.00296 -0.00296 1.89539 A8 1.93970 0.00008 0.00000 0.00078 0.00078 1.94048 A9 1.93366 0.00009 0.00000 0.00072 0.00072 1.93438 A10 1.89173 -0.00003 0.00000 0.00099 0.00098 1.89272 A11 1.94201 0.00000 0.00000 0.00013 0.00013 1.94213 A12 1.93989 -0.00000 0.00000 0.00021 0.00021 1.94010 A13 1.94034 0.00000 0.00000 -0.00020 -0.00020 1.94014 A14 1.88051 -0.00000 0.00000 -0.00008 -0.00008 1.88043 A15 1.88056 -0.00000 0.00000 -0.00005 -0.00005 1.88051 A16 1.87768 -0.00000 0.00000 -0.00001 -0.00001 1.87767 A17 1.96811 0.00001 0.00000 -0.00008 -0.00008 1.96802 A18 1.90983 0.00000 0.00000 0.00022 0.00022 1.91005 A19 1.90923 -0.00000 0.00000 0.00014 0.00014 1.90937 A20 1.90978 -0.00001 0.00000 -0.00002 -0.00002 1.90975 A21 1.91067 -0.00001 0.00000 -0.00017 -0.00017 1.91050 A22 1.85266 -0.00000 0.00000 -0.00008 -0.00008 1.85258 A23 1.96336 -0.00006 0.00000 -0.00017 -0.00017 1.96319 A24 1.89899 0.00006 0.00000 0.00044 0.00044 1.89944 A25 1.89468 0.00004 0.00000 0.00046 0.00046 1.89515 A26 1.91992 -0.00001 0.00000 -0.00032 -0.00032 1.91959 A27 1.92182 -0.00000 0.00000 -0.00034 -0.00034 1.92148 A28 1.86205 -0.00002 0.00000 -0.00006 -0.00006 1.86199 A29 1.92617 -0.00012 0.00000 -0.00074 -0.00074 1.92543 A30 1.91886 -0.00040 0.00000 -0.00040 -0.00040 1.91846 A31 1.91112 0.00041 0.00000 0.00107 0.00107 1.91219 A32 1.91890 0.00020 0.00000 -0.00051 -0.00051 1.91839 A33 1.92231 -0.00011 0.00000 0.00033 0.00033 1.92263 A34 1.86558 0.00002 0.00000 0.00029 0.00029 1.86587 D1 -1.06814 0.00981 0.00000 0.00000 0.00000 -1.06814 D2 2.15794 0.00712 0.00000 0.02675 0.02682 2.18476 D3 -0.01004 -0.00141 0.00000 -0.00003 -0.00006 -0.01010 D4 2.10962 -0.00151 0.00000 -0.00142 -0.00144 2.10817 D5 -2.12889 -0.00147 0.00000 -0.00067 -0.00069 -2.12958 D6 3.04435 0.00142 0.00000 -0.02725 -0.02722 3.01713 D7 -1.11918 0.00132 0.00000 -0.02863 -0.02860 -1.14778 D8 0.92550 0.00136 0.00000 -0.02788 -0.02785 0.89765 D9 2.94483 -0.00001 0.00000 -0.02292 -0.02292 2.92191 D10 0.82799 -0.00010 0.00000 -0.02410 -0.02410 0.80389 D11 -1.23483 0.00002 0.00000 -0.02326 -0.02326 -1.25809 D12 3.11451 -0.00006 0.00000 -0.00291 -0.00291 3.11161 D13 0.98264 -0.00005 0.00000 -0.00270 -0.00270 0.97994 D14 -1.03741 -0.00007 0.00000 -0.00312 -0.00312 -1.04053 D15 -1.07120 -0.00001 0.00000 -0.00252 -0.00252 -1.07373 D16 3.08011 0.00000 0.00000 -0.00232 -0.00232 3.07779 D17 1.06005 -0.00003 0.00000 -0.00274 -0.00274 1.05732 D18 1.03309 0.00007 0.00000 -0.00027 -0.00027 1.03282 D19 -1.09878 0.00008 0.00000 -0.00006 -0.00006 -1.09884 D20 -3.11884 0.00005 0.00000 -0.00048 -0.00048 -3.11932 D21 3.14132 0.00000 0.00000 -0.00046 -0.00046 3.14086 D22 -1.01204 -0.00000 0.00000 -0.00039 -0.00039 -1.01243 D23 1.01079 0.00000 0.00000 -0.00029 -0.00029 1.01050 D24 -1.04602 -0.00000 0.00000 -0.00034 -0.00034 -1.04636 D25 1.08381 -0.00000 0.00000 -0.00027 -0.00027 1.08354 D26 3.10663 0.00000 0.00000 -0.00016 -0.00016 3.10647 D27 1.04512 -0.00000 0.00000 -0.00035 -0.00035 1.04477 D28 -3.10824 -0.00000 0.00000 -0.00028 -0.00028 -3.10852 D29 -1.08542 0.00000 0.00000 -0.00017 -0.00017 -1.08559 D30 3.14061 -0.00001 0.00000 0.00003 0.00003 3.14064 D31 -1.02259 0.00002 0.00000 0.00026 0.00026 -1.02233 D32 1.02478 -0.00001 0.00000 -0.00021 -0.00021 1.02457 D33 1.01075 -0.00001 0.00000 -0.00017 -0.00017 1.01058 D34 3.13074 0.00001 0.00000 0.00005 0.00005 3.13079 D35 -1.10507 -0.00002 0.00000 -0.00041 -0.00041 -1.10549 D36 -1.01286 -0.00000 0.00000 0.00003 0.00003 -1.01283 D37 1.10713 0.00002 0.00000 0.00026 0.00026 1.10739 D38 -3.12868 -0.00001 0.00000 -0.00021 -0.00021 -3.12889 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.080458 0.001800 NO RMS Displacement 0.017514 0.001200 NO Predicted change in Energy=-4.652288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.378812 0.002121 3.055563 2 6 0 0.025269 -0.217490 1.939862 3 8 0 1.321412 -0.586723 1.674583 4 6 0 2.349386 0.354025 2.046618 5 6 0 6.225236 -0.118630 2.231905 6 6 0 4.865809 0.583858 2.307326 7 6 0 3.695777 -0.349322 1.968530 8 6 0 -0.833234 -0.278248 0.699714 9 1 0 -1.879721 -0.104845 0.954549 10 1 0 -0.496126 0.471983 -0.025028 11 1 0 -0.718307 -1.257058 0.221742 12 1 0 2.153505 0.723212 3.060214 13 1 0 2.312584 1.206239 1.352804 14 1 0 3.823308 -0.759404 0.957978 15 1 0 3.684112 -1.204514 2.656499 16 1 0 4.723285 0.997393 3.315482 17 1 0 4.860005 1.442605 1.621048 18 1 0 7.042218 0.568979 2.477151 19 1 0 6.275214 -0.960476 2.932902 20 1 0 6.411464 -0.513706 1.225893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206773 0.000000 3 O 2.268172 1.373569 0.000000 4 C 2.929995 2.395735 1.442272 0.000000 5 C 6.656309 6.207629 4.957541 3.908957 0.000000 6 C 5.329571 4.920164 3.785944 2.540310 1.532064 7 C 4.231718 3.672987 2.404241 1.521041 2.553575 8 C 2.415602 1.509531 2.384958 3.513259 7.224616 9 H 2.584265 2.147677 3.316309 4.391870 8.205008 10 H 3.118425 2.146629 2.704252 3.521728 7.114722 11 H 3.119508 2.141388 2.592402 3.916185 7.317757 12 H 2.632987 2.582537 2.080452 1.096379 4.239551 13 H 3.404835 2.757436 2.073808 1.099545 4.223380 14 H 4.757899 3.960160 2.608223 2.144133 2.793338 15 H 4.257062 3.856802 2.632143 2.140676 2.795842 16 H 5.204760 5.043772 4.095695 2.767551 2.162291 17 H 5.619434 5.121741 4.079544 2.769354 2.162049 18 H 7.465090 7.081298 5.891297 4.717439 1.095633 19 H 6.724412 6.371811 5.124765 4.233857 1.096631 20 H 7.051356 6.432806 5.110312 4.234032 1.096734 6 7 8 9 10 6 C 0.000000 7 C 1.534465 0.000000 8 C 5.983872 4.703923 0.000000 9 H 6.914224 5.672223 1.090938 0.000000 10 H 5.848311 4.713902 1.096239 1.790709 0.000000 11 H 6.238668 4.833156 1.095323 1.792619 1.760637 12 H 2.818307 2.172719 3.936431 4.624545 4.074602 13 H 2.795966 2.170740 3.539266 4.410553 3.213473 14 H 2.170692 1.098020 4.688453 5.740470 4.597839 15 H 2.171774 1.097629 5.009330 5.921329 5.241719 16 H 1.098955 2.164184 6.272512 7.098495 6.219109 17 H 1.099299 2.164988 6.018568 6.947138 5.686810 18 H 2.183075 3.507226 8.117870 9.075977 7.943358 19 H 2.182370 2.820818 7.482152 8.434984 7.526775 20 H 2.182474 2.820193 7.267596 8.305694 7.088807 11 12 13 14 15 11 H 0.000000 12 H 4.497299 0.000000 13 H 4.066133 1.781536 0.000000 14 H 4.627739 3.066887 2.510364 0.000000 15 H 5.031113 2.494368 3.064708 1.761383 0.000000 16 H 6.653173 2.596942 3.115638 3.074756 2.522406 17 H 6.353251 3.148630 2.572387 2.522548 3.076056 18 H 8.285350 4.925776 4.903028 3.799193 3.801883 19 H 7.506510 4.454156 4.784747 3.154774 2.617205 20 H 7.238407 4.798429 4.446924 2.613561 3.156311 16 17 18 19 20 16 H 0.000000 17 H 1.757274 0.000000 18 H 2.502755 2.501637 0.000000 19 H 2.527470 3.081976 1.770660 0.000000 20 H 3.082166 2.527909 1.770792 1.769758 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7208193 0.6949761 0.6626284 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.0962573680 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002938 0.013843 -0.004737 Rot= 0.999999 -0.001453 0.000037 -0.000040 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.320032305 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002197734 0.008677644 -0.000907572 2 6 -0.002965305 -0.014167103 0.004422133 3 8 0.000451937 0.008436289 -0.009927589 4 6 0.000330326 -0.002944260 0.006405421 5 6 0.000022679 -0.000002397 -0.000017279 6 6 -0.000050140 0.000006676 0.000002449 7 6 -0.000001693 -0.000043291 -0.000005505 8 6 -0.000053817 -0.000014343 -0.000048384 9 1 0.000016319 0.000001871 0.000017338 10 1 0.000007614 0.000003267 0.000015115 11 1 0.000003901 0.000001961 0.000008174 12 1 0.000007150 0.000035000 0.000023288 13 1 0.000032017 0.000011408 0.000015580 14 1 -0.000000214 -0.000003991 0.000000374 15 1 -0.000008910 0.000005486 -0.000008534 16 1 0.000004687 -0.000007626 0.000000609 17 1 0.000014550 -0.000009753 0.000003892 18 1 -0.000002087 0.000008220 0.000003280 19 1 -0.000018369 0.000010522 -0.000005324 20 1 0.000011619 -0.000005581 0.000002535 ------------------------------------------------------------------- Cartesian Forces: Max 0.014167103 RMS 0.002971436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010709134 RMS 0.001424472 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-05 DEPred=-4.65D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.1852D+00 2.0824D-01 Trust test= 9.95D-01 RLast= 6.94D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00206 0.00233 0.00254 0.00311 Eigenvalues --- 0.03533 0.03785 0.04008 0.04148 0.04623 Eigenvalues --- 0.05136 0.05427 0.05471 0.05765 0.06159 Eigenvalues --- 0.06531 0.07950 0.08224 0.10701 0.11163 Eigenvalues --- 0.12757 0.12932 0.14125 0.14294 0.14565 Eigenvalues --- 0.14946 0.15110 0.15542 0.16673 0.17473 Eigenvalues --- 0.20725 0.21524 0.24068 0.25508 0.28898 Eigenvalues --- 0.29607 0.31242 0.33070 0.33633 0.34020 Eigenvalues --- 0.34204 0.34500 0.34636 0.34791 0.34844 Eigenvalues --- 0.34867 0.34992 0.35086 0.35282 0.35572 Eigenvalues --- 0.36532 0.41488 0.897721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.96232414D-07 EMin= 1.49461355D-03 Quartic linear search produced a step of 0.00536. Iteration 1 RMS(Cart)= 0.00099467 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28047 0.00000 0.00000 -0.00001 -0.00001 2.28046 R2 2.59567 -0.00005 -0.00002 -0.00004 -0.00005 2.59562 R3 2.85260 0.00002 -0.00000 0.00015 0.00015 2.85275 R4 2.72550 -0.00002 0.00001 0.00009 0.00010 2.72560 R5 2.87435 -0.00000 -0.00000 0.00003 0.00003 2.87438 R6 2.07186 0.00003 -0.00000 0.00008 0.00008 2.07194 R7 2.07784 -0.00000 -0.00000 0.00001 0.00000 2.07784 R8 2.89518 0.00001 -0.00000 0.00006 0.00006 2.89524 R9 2.07045 0.00000 -0.00000 0.00001 0.00001 2.07046 R10 2.07233 -0.00001 0.00000 -0.00004 -0.00004 2.07229 R11 2.07253 0.00000 -0.00000 -0.00000 -0.00000 2.07253 R12 2.89972 -0.00001 0.00000 -0.00005 -0.00005 2.89967 R13 2.07672 -0.00000 -0.00000 -0.00001 -0.00001 2.07672 R14 2.07737 -0.00001 0.00000 -0.00003 -0.00003 2.07735 R15 2.07496 0.00000 0.00000 0.00001 0.00001 2.07496 R16 2.07422 -0.00001 0.00000 -0.00003 -0.00003 2.07418 R17 2.06157 -0.00001 -0.00000 -0.00003 -0.00003 2.06154 R18 2.07159 -0.00001 -0.00000 -0.00004 -0.00004 2.07156 R19 2.06986 -0.00000 -0.00000 0.00001 0.00001 2.06987 A1 2.14533 -0.00021 0.00002 0.00040 0.00042 2.14575 A2 2.18516 0.00055 -0.00002 -0.00036 -0.00038 2.18478 A3 1.94677 0.00010 -0.00002 -0.00004 -0.00006 1.94671 A4 2.03467 -0.00020 0.00001 -0.00123 -0.00122 2.03345 A5 1.89236 -0.00011 0.00000 -0.00038 -0.00037 1.89198 A6 1.90792 0.00005 -0.00000 0.00024 0.00024 1.90816 A7 1.89539 0.00006 -0.00002 0.00029 0.00028 1.89567 A8 1.94048 0.00002 0.00000 0.00008 0.00008 1.94056 A9 1.93438 0.00000 0.00000 -0.00011 -0.00011 1.93427 A10 1.89272 -0.00002 0.00001 -0.00010 -0.00010 1.89262 A11 1.94213 -0.00001 0.00000 -0.00008 -0.00008 1.94206 A12 1.94010 -0.00003 0.00000 -0.00020 -0.00020 1.93990 A13 1.94014 0.00003 -0.00000 0.00017 0.00017 1.94030 A14 1.88043 0.00002 -0.00000 0.00005 0.00005 1.88049 A15 1.88051 -0.00000 -0.00000 0.00004 0.00004 1.88055 A16 1.87767 0.00000 -0.00000 0.00002 0.00002 1.87768 A17 1.96802 0.00002 -0.00000 0.00013 0.00013 1.96815 A18 1.91005 -0.00001 0.00000 -0.00011 -0.00011 1.90994 A19 1.90937 -0.00002 0.00000 -0.00012 -0.00012 1.90925 A20 1.90975 -0.00001 -0.00000 -0.00003 -0.00003 1.90972 A21 1.91050 0.00000 -0.00000 0.00008 0.00007 1.91057 A22 1.85258 0.00001 -0.00000 0.00004 0.00004 1.85262 A23 1.96319 -0.00003 -0.00000 -0.00010 -0.00010 1.96309 A24 1.89944 0.00001 0.00000 0.00002 0.00002 1.89946 A25 1.89515 0.00000 0.00000 -0.00007 -0.00006 1.89508 A26 1.91959 0.00001 -0.00000 0.00005 0.00005 1.91964 A27 1.92148 0.00002 -0.00000 0.00010 0.00010 1.92158 A28 1.86199 -0.00001 -0.00000 -0.00001 -0.00001 1.86199 A29 1.92543 -0.00003 -0.00000 -0.00019 -0.00020 1.92523 A30 1.91846 -0.00002 -0.00000 -0.00002 -0.00002 1.91844 A31 1.91219 -0.00000 0.00001 -0.00009 -0.00009 1.91210 A32 1.91839 0.00002 -0.00000 0.00020 0.00020 1.91859 A33 1.92263 0.00002 0.00000 -0.00000 -0.00000 1.92263 A34 1.86587 0.00001 0.00000 0.00012 0.00012 1.86599 D1 -1.06814 0.01071 0.00000 0.00000 0.00000 -1.06814 D2 2.18476 0.00654 0.00014 0.00004 0.00019 2.18495 D3 -0.01010 -0.00211 -0.00000 0.00171 0.00171 -0.00840 D4 2.10817 -0.00212 -0.00001 0.00182 0.00181 2.10998 D5 -2.12958 -0.00211 -0.00000 0.00190 0.00189 -2.12769 D6 3.01713 0.00211 -0.00015 0.00172 0.00158 3.01870 D7 -1.14778 0.00211 -0.00015 0.00183 0.00168 -1.14610 D8 0.89765 0.00211 -0.00015 0.00191 0.00176 0.89941 D9 2.92191 -0.00000 -0.00012 -0.00073 -0.00086 2.92105 D10 0.80389 0.00001 -0.00013 -0.00074 -0.00087 0.80302 D11 -1.25809 -0.00003 -0.00012 -0.00092 -0.00104 -1.25914 D12 3.11161 -0.00000 -0.00002 -0.00023 -0.00024 3.11136 D13 0.97994 0.00000 -0.00001 -0.00024 -0.00026 0.97968 D14 -1.04053 0.00000 -0.00002 -0.00021 -0.00023 -1.04076 D15 -1.07373 0.00000 -0.00001 -0.00013 -0.00014 -1.07387 D16 3.07779 0.00000 -0.00001 -0.00014 -0.00015 3.07764 D17 1.05732 0.00000 -0.00001 -0.00011 -0.00012 1.05719 D18 1.03282 -0.00001 -0.00000 -0.00029 -0.00029 1.03253 D19 -1.09884 -0.00000 -0.00000 -0.00030 -0.00030 -1.09915 D20 -3.11932 -0.00000 -0.00000 -0.00027 -0.00027 -3.11959 D21 3.14086 0.00001 -0.00000 0.00043 0.00043 3.14129 D22 -1.01243 0.00001 -0.00000 0.00041 0.00040 -1.01203 D23 1.01050 0.00000 -0.00000 0.00033 0.00033 1.01083 D24 -1.04636 0.00000 -0.00000 0.00032 0.00032 -1.04604 D25 1.08354 0.00000 -0.00000 0.00029 0.00029 1.08383 D26 3.10647 -0.00001 -0.00000 0.00021 0.00021 3.10668 D27 1.04477 0.00000 -0.00000 0.00032 0.00032 1.04509 D28 -3.10852 0.00000 -0.00000 0.00029 0.00029 -3.10823 D29 -1.08559 -0.00001 -0.00000 0.00022 0.00021 -1.08537 D30 3.14064 -0.00000 0.00000 -0.00015 -0.00015 3.14049 D31 -1.02233 -0.00000 0.00000 -0.00015 -0.00015 -1.02248 D32 1.02457 0.00001 -0.00000 -0.00007 -0.00007 1.02450 D33 1.01058 0.00000 -0.00000 -0.00007 -0.00008 1.01050 D34 3.13079 -0.00000 0.00000 -0.00008 -0.00008 3.13071 D35 -1.10549 0.00001 -0.00000 0.00000 0.00000 -1.10549 D36 -1.01283 -0.00001 0.00000 -0.00015 -0.00015 -1.01298 D37 1.10739 -0.00001 0.00000 -0.00016 -0.00015 1.10724 D38 -3.12889 0.00000 -0.00000 -0.00007 -0.00007 -3.12896 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004416 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-2.468831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.377639 0.001211 3.055697 2 6 0 0.026061 -0.217940 1.939770 3 8 0 1.321841 -0.587546 1.673385 4 6 0 2.349279 0.353648 2.045971 5 6 0 6.225212 -0.118264 2.232326 6 6 0 4.865524 0.583851 2.307160 7 6 0 3.695772 -0.349571 1.968177 8 6 0 -0.833331 -0.277792 0.700097 9 1 0 -1.879302 -0.102508 0.955686 10 1 0 -0.495322 0.471487 -0.025181 11 1 0 -0.720415 -1.257095 0.222647 12 1 0 2.153019 0.722791 3.059556 13 1 0 2.312738 1.205974 1.352279 14 1 0 3.823555 -0.759718 0.957679 15 1 0 3.683995 -1.204707 2.656184 16 1 0 4.722632 0.997462 3.315228 17 1 0 4.859854 1.442493 1.620773 18 1 0 7.041822 0.569586 2.478158 19 1 0 6.274888 -0.960106 2.933318 20 1 0 6.412200 -0.513255 1.226422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206770 0.000000 3 O 2.268403 1.373541 0.000000 4 C 2.929137 2.394856 1.442324 0.000000 5 C 6.655062 6.206851 4.957388 3.909000 0.000000 6 C 5.328277 4.919171 3.785701 2.540217 1.532096 7 C 4.230653 3.672181 2.403973 1.521056 2.553692 8 C 2.415440 1.509611 2.384953 3.512705 7.224694 9 H 2.583756 2.147593 3.316273 4.390638 8.204463 10 H 3.118785 2.146669 2.703472 3.520698 7.114051 11 H 3.118814 2.141398 2.593019 3.916890 7.319665 12 H 2.631525 2.581249 2.080700 1.096421 4.239627 13 H 3.404588 2.757095 2.074054 1.099547 4.223215 14 H 4.757176 3.959670 2.607768 2.144167 2.793590 15 H 4.255669 3.855832 2.631835 2.140630 2.796033 16 H 5.203137 5.042506 4.095520 2.767365 2.162237 17 H 5.618508 5.120972 4.079383 2.769361 2.161980 18 H 7.463578 7.080322 5.891078 4.717348 1.095638 19 H 6.722738 6.370697 5.124344 4.233643 1.096611 20 H 7.050732 6.432639 5.110484 4.234442 1.096733 6 7 8 9 10 6 C 0.000000 7 C 1.534440 0.000000 8 C 5.983479 4.703823 0.000000 9 H 6.913049 5.671651 1.090920 0.000000 10 H 5.847317 4.713055 1.096220 1.790802 0.000000 11 H 6.239952 4.834583 1.095328 1.792606 1.760705 12 H 2.818348 2.172822 3.935289 4.622445 4.073386 13 H 2.795631 2.170676 3.539018 4.409378 3.212798 14 H 2.170709 1.098023 4.688836 5.740602 4.597237 15 H 2.171812 1.097611 5.009160 5.920879 5.240806 16 H 1.098950 2.164136 6.271675 7.096682 6.217880 17 H 1.099284 2.165010 6.018254 6.945905 5.685942 18 H 2.183052 3.507275 8.117732 9.075025 7.942599 19 H 2.182242 2.820653 7.481951 8.434294 7.525817 20 H 2.182623 2.820633 7.268437 8.306083 7.088730 11 12 13 14 15 11 H 0.000000 12 H 4.497180 0.000000 13 H 4.067284 1.781508 0.000000 14 H 4.629830 3.066987 2.510423 0.000000 15 H 5.032264 2.494362 3.064620 1.761366 0.000000 16 H 6.653860 2.596867 3.115162 3.074745 2.522430 17 H 6.354679 3.148813 2.572126 2.522566 3.076099 18 H 8.287124 4.925635 4.902737 3.799493 3.801948 19 H 7.508009 4.453973 4.784372 3.154732 2.617128 20 H 7.241206 4.798834 4.447154 2.614201 3.156806 16 17 18 19 20 16 H 0.000000 17 H 1.757288 0.000000 18 H 2.502480 2.501611 0.000000 19 H 2.527335 3.081813 1.770682 0.000000 20 H 3.082209 2.527892 1.770822 1.769752 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7210917 0.6951100 0.6627721 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1133967834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000278 0.000200 -0.000159 Rot= 1.000000 -0.000131 -0.000011 -0.000044 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320032520 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002285336 0.008674336 -0.000875915 2 6 -0.003167730 -0.014245058 0.004279718 3 8 0.000423026 0.008597523 -0.009778527 4 6 0.000465966 -0.003016988 0.006381058 5 6 -0.000000099 0.000002555 -0.000001147 6 6 -0.000006121 -0.000004918 -0.000002423 7 6 0.000016099 0.000000115 0.000003184 8 6 -0.000018131 -0.000000428 -0.000006307 9 1 0.000001865 -0.000000695 0.000002335 10 1 -0.000002677 0.000000826 0.000000354 11 1 0.000004896 0.000003487 -0.000001073 12 1 -0.000000291 -0.000005597 -0.000005688 13 1 -0.000001126 -0.000002693 -0.000001093 14 1 -0.000003899 0.000001801 0.000001112 15 1 -0.000000447 -0.000000460 0.000000352 16 1 0.000002911 -0.000002153 0.000001816 17 1 -0.000000457 -0.000000168 0.000000272 18 1 -0.000000437 0.000001047 0.000000001 19 1 -0.000000523 -0.000002191 0.000000845 20 1 0.000001838 -0.000000342 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.014245058 RMS 0.002978423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010720722 RMS 0.001425537 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.15D-07 DEPred=-2.47D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 4.97D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00151 0.00208 0.00233 0.00254 0.00311 Eigenvalues --- 0.03534 0.03784 0.04004 0.04148 0.04623 Eigenvalues --- 0.05143 0.05428 0.05466 0.05762 0.06159 Eigenvalues --- 0.06534 0.07922 0.08218 0.10705 0.11184 Eigenvalues --- 0.12787 0.13129 0.14038 0.14264 0.14701 Eigenvalues --- 0.15021 0.15327 0.16424 0.16989 0.17497 Eigenvalues --- 0.20722 0.20980 0.24072 0.25208 0.28770 Eigenvalues --- 0.29618 0.31246 0.33256 0.33551 0.34036 Eigenvalues --- 0.34216 0.34559 0.34636 0.34781 0.34842 Eigenvalues --- 0.34883 0.35027 0.35087 0.35281 0.35592 Eigenvalues --- 0.36554 0.42387 0.897701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.46612376D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44453 0.55547 Iteration 1 RMS(Cart)= 0.00122101 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28046 0.00000 0.00000 0.00001 0.00001 2.28048 R2 2.59562 0.00001 0.00003 -0.00009 -0.00006 2.59556 R3 2.85275 0.00001 -0.00008 0.00013 0.00004 2.85280 R4 2.72560 0.00001 -0.00005 0.00006 0.00001 2.72561 R5 2.87438 0.00001 -0.00002 0.00004 0.00003 2.87441 R6 2.07194 -0.00001 -0.00004 0.00002 -0.00002 2.07192 R7 2.07784 -0.00000 -0.00000 -0.00001 -0.00001 2.07783 R8 2.89524 -0.00000 -0.00003 0.00003 0.00000 2.89524 R9 2.07046 0.00000 -0.00000 0.00001 0.00000 2.07046 R10 2.07229 0.00000 0.00002 -0.00002 0.00000 2.07230 R11 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07252 R12 2.89967 -0.00001 0.00003 -0.00004 -0.00002 2.89965 R13 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07672 R14 2.07735 0.00000 0.00002 -0.00002 0.00000 2.07735 R15 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 R16 2.07418 0.00000 0.00002 -0.00002 -0.00000 2.07418 R17 2.06154 -0.00000 0.00002 -0.00003 -0.00001 2.06153 R18 2.07156 -0.00000 0.00002 0.00000 0.00002 2.07158 R19 2.06987 -0.00000 -0.00000 -0.00002 -0.00002 2.06984 A1 2.14575 -0.00033 -0.00023 0.00027 0.00003 2.14579 A2 2.18478 0.00063 0.00021 -0.00032 -0.00011 2.18467 A3 1.94671 0.00015 0.00003 0.00004 0.00007 1.94678 A4 2.03345 0.00005 0.00068 -0.00034 0.00034 2.03379 A5 1.89198 0.00001 0.00021 -0.00016 0.00004 1.89203 A6 1.90816 -0.00000 -0.00013 0.00010 -0.00003 1.90813 A7 1.89567 -0.00000 -0.00015 0.00009 -0.00006 1.89560 A8 1.94056 -0.00000 -0.00004 0.00002 -0.00002 1.94053 A9 1.93427 0.00000 0.00006 -0.00005 0.00001 1.93429 A10 1.89262 0.00000 0.00006 0.00000 0.00006 1.89267 A11 1.94206 -0.00000 0.00004 -0.00006 -0.00002 1.94204 A12 1.93990 -0.00000 0.00011 -0.00012 -0.00001 1.93989 A13 1.94030 0.00000 -0.00009 0.00012 0.00002 1.94033 A14 1.88049 0.00000 -0.00003 0.00004 0.00001 1.88049 A15 1.88055 -0.00000 -0.00002 0.00002 0.00000 1.88055 A16 1.87768 -0.00000 -0.00001 0.00001 -0.00000 1.87768 A17 1.96815 0.00001 -0.00007 0.00010 0.00003 1.96818 A18 1.90994 -0.00000 0.00006 -0.00009 -0.00003 1.90991 A19 1.90925 -0.00000 0.00006 -0.00007 -0.00001 1.90924 A20 1.90972 -0.00000 0.00002 -0.00001 0.00000 1.90973 A21 1.91057 -0.00000 -0.00004 0.00004 -0.00000 1.91057 A22 1.85262 0.00000 -0.00002 0.00003 0.00001 1.85263 A23 1.96309 -0.00000 0.00006 -0.00006 -0.00001 1.96308 A24 1.89946 -0.00000 -0.00001 -0.00003 -0.00004 1.89942 A25 1.89508 0.00000 0.00003 -0.00002 0.00001 1.89510 A26 1.91964 0.00000 -0.00003 0.00004 0.00001 1.91965 A27 1.92158 -0.00000 -0.00006 0.00007 0.00002 1.92160 A28 1.86199 0.00000 0.00000 0.00000 0.00001 1.86199 A29 1.92523 -0.00000 0.00011 -0.00016 -0.00005 1.92518 A30 1.91844 0.00000 0.00001 -0.00007 -0.00006 1.91838 A31 1.91210 -0.00000 0.00005 0.00004 0.00009 1.91219 A32 1.91859 0.00000 -0.00011 0.00001 -0.00010 1.91849 A33 1.92263 0.00000 0.00000 0.00012 0.00012 1.92276 A34 1.86599 -0.00000 -0.00007 0.00006 -0.00001 1.86599 D1 -1.06814 0.01072 -0.00000 0.00000 0.00000 -1.06814 D2 2.18495 0.00653 -0.00010 0.00016 0.00005 2.18500 D3 -0.00840 -0.00211 -0.00095 -0.00063 -0.00158 -0.00997 D4 2.10998 -0.00211 -0.00101 -0.00077 -0.00177 2.10821 D5 -2.12769 -0.00212 -0.00105 -0.00071 -0.00176 -2.12944 D6 3.01870 0.00211 -0.00088 -0.00074 -0.00162 3.01709 D7 -1.14610 0.00211 -0.00093 -0.00087 -0.00181 -1.14791 D8 0.89941 0.00211 -0.00098 -0.00082 -0.00180 0.89762 D9 2.92105 -0.00000 0.00048 -0.00203 -0.00155 2.91950 D10 0.80302 -0.00000 0.00048 -0.00201 -0.00153 0.80149 D11 -1.25914 -0.00000 0.00058 -0.00213 -0.00155 -1.26069 D12 3.11136 0.00000 0.00014 -0.00037 -0.00023 3.11113 D13 0.97968 -0.00000 0.00014 -0.00035 -0.00021 0.97947 D14 -1.04076 0.00000 0.00013 -0.00033 -0.00021 -1.04097 D15 -1.07387 -0.00000 0.00008 -0.00033 -0.00025 -1.07413 D16 3.07764 -0.00000 0.00009 -0.00032 -0.00023 3.07740 D17 1.05719 -0.00000 0.00007 -0.00030 -0.00023 1.05696 D18 1.03253 0.00000 0.00016 -0.00035 -0.00019 1.03235 D19 -1.09915 -0.00000 0.00017 -0.00033 -0.00017 -1.09931 D20 -3.11959 0.00000 0.00015 -0.00031 -0.00016 -3.11975 D21 3.14129 -0.00000 -0.00024 0.00024 -0.00000 3.14129 D22 -1.01203 0.00000 -0.00022 0.00023 0.00000 -1.01202 D23 1.01083 -0.00000 -0.00018 0.00017 -0.00002 1.01081 D24 -1.04604 -0.00000 -0.00018 0.00016 -0.00001 -1.04605 D25 1.08383 0.00000 -0.00016 0.00015 -0.00001 1.08382 D26 3.10668 -0.00000 -0.00012 0.00009 -0.00003 3.10666 D27 1.04509 -0.00000 -0.00018 0.00017 -0.00000 1.04508 D28 -3.10823 0.00000 -0.00016 0.00016 -0.00000 -3.10823 D29 -1.08537 -0.00000 -0.00012 0.00010 -0.00002 -1.08539 D30 3.14049 0.00000 0.00008 -0.00004 0.00005 3.14054 D31 -1.02248 -0.00000 0.00008 -0.00009 -0.00000 -1.02249 D32 1.02450 -0.00000 0.00004 -0.00001 0.00002 1.02453 D33 1.01050 0.00000 0.00004 0.00002 0.00006 1.01057 D34 3.13071 -0.00000 0.00004 -0.00003 0.00002 3.13073 D35 -1.10549 0.00000 -0.00000 0.00004 0.00004 -1.10544 D36 -1.01298 0.00000 0.00008 -0.00003 0.00006 -1.01292 D37 1.10724 -0.00000 0.00009 -0.00008 0.00001 1.10724 D38 -3.12896 0.00000 0.00004 -0.00001 0.00003 -3.12893 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004560 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-6.053801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.377149 -0.000229 3.055988 2 6 0 0.026177 -0.218336 1.939714 3 8 0 1.321979 -0.587118 1.672447 4 6 0 2.349493 0.353968 2.045118 5 6 0 6.225311 -0.118478 2.232887 6 6 0 4.865695 0.583858 2.306956 7 6 0 3.695894 -0.349545 1.968133 8 6 0 -0.833879 -0.277669 0.700448 9 1 0 -1.879989 -0.104682 0.957021 10 1 0 -0.497735 0.473579 -0.023675 11 1 0 -0.719425 -1.255868 0.221135 12 1 0 2.152897 0.723475 3.058494 13 1 0 2.313376 1.206027 1.351085 14 1 0 3.823886 -0.760246 0.957890 15 1 0 3.683754 -1.204311 2.656593 16 1 0 4.722598 0.998010 3.314773 17 1 0 4.860352 1.442145 1.620122 18 1 0 7.041929 0.569407 2.478596 19 1 0 6.274664 -0.959948 2.934351 20 1 0 6.412558 -0.514038 1.227256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206777 0.000000 3 O 2.268404 1.373512 0.000000 4 C 2.929487 2.395087 1.442329 0.000000 5 C 6.654619 6.206867 4.957458 3.909019 0.000000 6 C 5.328191 4.919281 3.785725 2.540212 1.532096 7 C 4.230264 3.672172 2.404027 1.521070 2.553711 8 C 2.415397 1.509634 2.385008 3.512971 7.225364 9 H 2.583622 2.147573 3.316199 4.391222 8.205115 10 H 3.118231 2.146655 2.704305 3.521494 7.116316 11 H 3.119323 2.141474 2.592463 3.916216 7.319165 12 H 2.631518 2.581011 2.080674 1.096411 4.239702 13 H 3.405976 2.758002 2.074008 1.099541 4.223165 14 H 4.756925 3.959829 2.607702 2.144149 2.793623 15 H 4.254440 3.855377 2.632005 2.140651 2.796082 16 H 5.202968 5.042486 4.095617 2.767389 2.162214 17 H 5.619037 5.121386 4.079305 2.769325 2.161976 18 H 7.463283 7.080376 5.891117 4.717337 1.095638 19 H 6.721791 6.370470 5.124500 4.233684 1.096613 20 H 7.050417 6.432799 5.110531 4.234481 1.096733 6 7 8 9 10 6 C 0.000000 7 C 1.534430 0.000000 8 C 5.983999 4.704364 0.000000 9 H 6.913802 5.672105 1.090917 0.000000 10 H 5.848964 4.715014 1.096231 1.790747 0.000000 11 H 6.239296 4.834095 1.095315 1.792670 1.760700 12 H 2.818435 2.172809 3.934908 4.622359 4.072845 13 H 2.795553 2.170693 3.539760 4.411072 3.213844 14 H 2.170705 1.098021 4.689769 5.741424 4.600239 15 H 2.171815 1.097611 5.009409 5.920554 5.242519 16 H 1.098952 2.164132 6.271881 7.097118 6.218693 17 H 1.099284 2.165001 6.018956 6.947271 5.687643 18 H 2.183040 3.507278 8.118356 9.075804 7.944626 19 H 2.182237 2.820678 7.482461 8.434434 7.527969 20 H 2.182639 2.820677 7.269405 8.307041 7.091711 11 12 13 14 15 11 H 0.000000 12 H 4.496515 0.000000 13 H 4.066399 1.781532 0.000000 14 H 4.629269 3.066949 2.510472 0.000000 15 H 5.032107 2.494275 3.064640 1.761370 0.000000 16 H 6.653284 2.597001 3.115075 3.074744 2.522423 17 H 6.353767 3.148923 2.572007 2.522566 3.076099 18 H 8.286518 4.925714 4.902630 3.799516 3.801987 19 H 7.507756 4.454020 4.784348 3.154773 2.617189 20 H 7.240702 4.798915 4.447162 2.614268 3.156874 16 17 18 19 20 16 H 0.000000 17 H 1.757292 0.000000 18 H 2.502437 2.501585 0.000000 19 H 2.527298 3.081806 1.770688 0.000000 20 H 3.082204 2.527912 1.770822 1.769752 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7218835 0.6950597 0.6627501 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1086728793 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000060 0.000603 -0.000033 Rot= 1.000000 -0.000156 -0.000011 -0.000038 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.320032581 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002294745 0.008679505 -0.000868530 2 6 -0.003178438 -0.014245305 0.004278878 3 8 0.000429093 0.008592287 -0.009791938 4 6 0.000451667 -0.003024796 0.006383686 5 6 -0.000001064 0.000000584 0.000000041 6 6 -0.000001751 -0.000001060 -0.000000861 7 6 0.000006885 -0.000000147 -0.000000560 8 6 0.000000021 0.000000437 -0.000004115 9 1 0.000000057 0.000000542 0.000000082 10 1 -0.000000142 0.000000838 0.000000850 11 1 0.000000438 0.000000799 0.000000479 12 1 -0.000000360 -0.000001227 0.000000224 13 1 -0.000000002 -0.000000742 -0.000000190 14 1 -0.000001121 0.000000499 -0.000000110 15 1 -0.000001211 0.000000349 -0.000000301 16 1 0.000001096 -0.000001121 0.000000918 17 1 -0.000000894 0.000000121 0.000000575 18 1 -0.000000142 -0.000000058 0.000000184 19 1 0.000000489 -0.000001578 0.000000232 20 1 0.000000634 0.000000072 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.014245305 RMS 0.002979632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010729145 RMS 0.001426619 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.12D-08 DEPred=-6.05D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.06D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00144 0.00206 0.00231 0.00252 0.00308 Eigenvalues --- 0.03533 0.03785 0.04000 0.04148 0.04622 Eigenvalues --- 0.05143 0.05427 0.05467 0.05764 0.06157 Eigenvalues --- 0.06534 0.07892 0.08226 0.10711 0.11202 Eigenvalues --- 0.12794 0.13377 0.14033 0.14271 0.14723 Eigenvalues --- 0.15010 0.15407 0.16480 0.17124 0.17492 Eigenvalues --- 0.20737 0.21116 0.24072 0.25323 0.28697 Eigenvalues --- 0.29627 0.31252 0.33278 0.33648 0.34033 Eigenvalues --- 0.34214 0.34558 0.34641 0.34784 0.34843 Eigenvalues --- 0.34875 0.35023 0.35088 0.35297 0.35594 Eigenvalues --- 0.36557 0.42313 0.897841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.85572349D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09117 -0.04586 -0.04530 Iteration 1 RMS(Cart)= 0.00012696 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28048 -0.00000 0.00000 -0.00000 -0.00000 2.28047 R2 2.59556 0.00000 -0.00001 0.00002 0.00001 2.59557 R3 2.85280 0.00000 0.00001 -0.00001 0.00000 2.85280 R4 2.72561 -0.00000 0.00001 -0.00001 -0.00001 2.72560 R5 2.87441 0.00000 0.00000 0.00001 0.00001 2.87442 R6 2.07192 -0.00000 0.00000 -0.00000 -0.00000 2.07192 R7 2.07783 -0.00000 -0.00000 0.00000 -0.00000 2.07783 R8 2.89524 -0.00000 0.00000 -0.00000 0.00000 2.89524 R9 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 R10 2.07230 0.00000 -0.00000 0.00000 0.00000 2.07230 R11 2.07252 -0.00000 -0.00000 -0.00000 -0.00000 2.07252 R12 2.89965 -0.00000 -0.00000 -0.00001 -0.00001 2.89964 R13 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 R14 2.07735 0.00000 -0.00000 0.00000 0.00000 2.07735 R15 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 R16 2.07418 -0.00000 -0.00000 0.00000 -0.00000 2.07418 R17 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R18 2.07158 -0.00000 0.00000 -0.00000 -0.00000 2.07157 R19 2.06984 -0.00000 -0.00000 -0.00000 -0.00000 2.06984 A1 2.14579 -0.00034 0.00002 -0.00004 -0.00001 2.14577 A2 2.18467 0.00065 -0.00003 0.00005 0.00002 2.18469 A3 1.94678 0.00013 0.00000 -0.00001 -0.00001 1.94677 A4 2.03379 -0.00000 -0.00002 0.00001 -0.00001 2.03378 A5 1.89203 0.00000 -0.00001 0.00003 0.00001 1.89204 A6 1.90813 -0.00000 0.00001 -0.00001 -0.00000 1.90812 A7 1.89560 -0.00000 0.00001 -0.00002 -0.00001 1.89560 A8 1.94053 -0.00000 0.00000 -0.00001 -0.00001 1.94053 A9 1.93429 -0.00000 -0.00000 -0.00000 -0.00000 1.93428 A10 1.89267 0.00000 0.00000 0.00001 0.00001 1.89269 A11 1.94204 -0.00000 -0.00001 -0.00000 -0.00001 1.94203 A12 1.93989 0.00000 -0.00001 0.00002 0.00001 1.93990 A13 1.94033 0.00000 0.00001 -0.00000 0.00001 1.94033 A14 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88049 A15 1.88055 -0.00000 0.00000 -0.00001 -0.00000 1.88055 A16 1.87768 -0.00000 0.00000 -0.00000 -0.00000 1.87768 A17 1.96818 0.00000 0.00001 0.00000 0.00001 1.96819 A18 1.90991 -0.00000 -0.00001 -0.00001 -0.00002 1.90989 A19 1.90924 0.00000 -0.00001 0.00001 0.00001 1.90925 A20 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A21 1.91057 -0.00000 0.00000 -0.00001 -0.00001 1.91057 A22 1.85263 0.00000 0.00000 -0.00000 0.00000 1.85263 A23 1.96308 -0.00000 -0.00001 -0.00000 -0.00001 1.96307 A24 1.89942 -0.00000 -0.00000 -0.00000 -0.00001 1.89942 A25 1.89510 -0.00000 -0.00000 -0.00001 -0.00001 1.89509 A26 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A27 1.92160 0.00000 0.00001 0.00000 0.00001 1.92160 A28 1.86199 0.00000 0.00000 0.00000 0.00001 1.86200 A29 1.92518 -0.00000 -0.00001 0.00002 0.00000 1.92518 A30 1.91838 -0.00000 -0.00001 -0.00000 -0.00001 1.91837 A31 1.91219 -0.00000 0.00000 -0.00001 -0.00001 1.91218 A32 1.91849 0.00000 0.00000 -0.00000 -0.00000 1.91849 A33 1.92276 0.00000 0.00001 -0.00000 0.00001 1.92276 A34 1.86599 0.00000 0.00001 0.00001 0.00001 1.86600 D1 -1.06814 0.01073 0.00000 0.00000 -0.00000 -1.06814 D2 2.18500 0.00653 0.00001 -0.00000 0.00000 2.18500 D3 -0.00997 -0.00212 -0.00007 0.00000 -0.00006 -0.01004 D4 2.10821 -0.00212 -0.00008 0.00001 -0.00007 2.10815 D5 -2.12944 -0.00212 -0.00007 0.00001 -0.00006 -2.12951 D6 3.01709 0.00212 -0.00008 0.00001 -0.00007 3.01702 D7 -1.14791 0.00212 -0.00009 0.00002 -0.00007 -1.14798 D8 0.89762 0.00212 -0.00008 0.00002 -0.00007 0.89755 D9 2.91950 -0.00000 -0.00018 -0.00003 -0.00021 2.91929 D10 0.80149 -0.00000 -0.00018 -0.00003 -0.00021 0.80128 D11 -1.26069 -0.00000 -0.00019 -0.00003 -0.00021 -1.26090 D12 3.11113 0.00000 -0.00003 0.00002 -0.00002 3.11112 D13 0.97947 -0.00000 -0.00003 0.00001 -0.00002 0.97945 D14 -1.04097 0.00000 -0.00003 0.00001 -0.00002 -1.04098 D15 -1.07413 0.00000 -0.00003 0.00001 -0.00002 -1.07414 D16 3.07740 -0.00000 -0.00003 0.00001 -0.00002 3.07738 D17 1.05696 0.00000 -0.00003 0.00001 -0.00002 1.05694 D18 1.03235 0.00000 -0.00003 0.00002 -0.00001 1.03233 D19 -1.09931 -0.00000 -0.00003 0.00001 -0.00002 -1.09933 D20 -3.11975 0.00000 -0.00003 0.00001 -0.00001 -3.11977 D21 3.14129 -0.00000 0.00002 -0.00003 -0.00001 3.14128 D22 -1.01202 0.00000 0.00002 -0.00003 -0.00001 -1.01203 D23 1.01081 -0.00000 0.00001 -0.00003 -0.00001 1.01080 D24 -1.04605 -0.00000 0.00001 -0.00002 -0.00001 -1.04606 D25 1.08382 0.00000 0.00001 -0.00002 -0.00001 1.08381 D26 3.10666 -0.00000 0.00001 -0.00002 -0.00001 3.10664 D27 1.04508 -0.00000 0.00001 -0.00002 -0.00000 1.04508 D28 -3.10823 0.00000 0.00001 -0.00002 -0.00001 -3.10824 D29 -1.08539 0.00000 0.00001 -0.00002 -0.00001 -1.08540 D30 3.14054 -0.00000 -0.00000 0.00002 0.00001 3.14055 D31 -1.02249 -0.00000 -0.00001 0.00002 0.00001 -1.02248 D32 1.02453 0.00000 -0.00000 0.00003 0.00003 1.02455 D33 1.01057 0.00000 0.00000 0.00002 0.00002 1.01059 D34 3.13073 -0.00000 -0.00000 0.00002 0.00002 3.13075 D35 -1.10544 0.00000 0.00000 0.00003 0.00004 -1.10541 D36 -1.01292 0.00000 -0.00000 0.00003 0.00003 -1.01289 D37 1.10724 -0.00000 -0.00001 0.00003 0.00002 1.10727 D38 -3.12893 0.00000 -0.00000 0.00004 0.00004 -3.12889 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-7.964878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3735 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5096 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4423 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0953 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.9446 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1723 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.5424 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.5277 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4053 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3275 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.6101 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.1845 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.8265 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.4423 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2707 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1477 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1725 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7442 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7476 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5831 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7686 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4295 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3917 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4193 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4678 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1476 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4761 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.8289 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.581 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.988 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0994 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6844 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.3046 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.9151 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.5603 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.9214 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1658 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9131 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -61.1999 -DE/DX = 0.0107 ! ! D2 D(8,2,3,4) 125.1913 -DE/DX = 0.0065 ! ! D3 D(1,2,8,9) -0.5715 -DE/DX = -0.0021 ! ! D4 D(1,2,8,10) 120.7918 -DE/DX = -0.0021 ! ! D5 D(1,2,8,11) -122.0081 -DE/DX = -0.0021 ! ! D6 D(3,2,8,9) 172.8662 -DE/DX = 0.0021 ! ! D7 D(3,2,8,10) -65.7705 -DE/DX = 0.0021 ! ! D8 D(3,2,8,11) 51.4297 -DE/DX = 0.0021 ! ! D9 D(2,3,4,7) 167.2751 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 45.9221 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -72.2319 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.2548 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.1198 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.6429 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.5428 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.3222 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.5595 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.149 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.986 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.7486 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9828 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9848 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9154 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9344 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0981 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9983 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8789 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0886 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1884 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9394 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5841 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.701 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9012 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3776 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3373 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0361 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4404 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01405192 RMS(Int)= 0.00405560 Iteration 2 RMS(Cart)= 0.00016032 RMS(Int)= 0.00405397 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00405397 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405397 Iteration 1 RMS(Cart)= 0.00532595 RMS(Int)= 0.00153766 Iteration 2 RMS(Cart)= 0.00202045 RMS(Int)= 0.00170919 Iteration 3 RMS(Cart)= 0.00076681 RMS(Int)= 0.00185042 Iteration 4 RMS(Cart)= 0.00029107 RMS(Int)= 0.00191230 Iteration 5 RMS(Cart)= 0.00011050 RMS(Int)= 0.00193683 Iteration 6 RMS(Cart)= 0.00004195 RMS(Int)= 0.00194629 Iteration 7 RMS(Cart)= 0.00001592 RMS(Int)= 0.00194990 Iteration 8 RMS(Cart)= 0.00000605 RMS(Int)= 0.00195127 Iteration 9 RMS(Cart)= 0.00000230 RMS(Int)= 0.00195179 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00195199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.358814 0.055125 3.042790 2 6 0 0.027912 -0.206309 1.929892 3 8 0 1.323464 -0.572861 1.658341 4 6 0 2.352023 0.360329 2.047630 5 6 0 6.226770 -0.121672 2.233333 6 6 0 4.868218 0.581679 2.316764 7 6 0 3.697353 -0.344158 1.961255 8 6 0 -0.843603 -0.294986 0.700393 9 1 0 -1.886598 -0.110478 0.961600 10 1 0 -0.510839 0.435083 -0.046637 11 1 0 -0.737668 -1.286213 0.246503 12 1 0 2.154563 0.713779 3.066559 13 1 0 2.318367 1.223533 1.367368 14 1 0 3.826125 -0.738751 0.944701 15 1 0 3.682754 -1.209887 2.635843 16 1 0 4.724352 0.979765 3.330936 17 1 0 4.865302 1.450947 1.643852 18 1 0 7.044167 0.560797 2.491270 19 1 0 6.273705 -0.974429 2.921219 20 1 0 6.414833 -0.501293 1.221720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206833 0.000000 3 O 2.267404 1.373519 0.000000 4 C 2.903813 2.395085 1.442333 0.000000 5 C 6.637498 6.206857 4.957479 3.909024 0.000000 6 C 5.303416 4.919264 3.785732 2.540209 1.532099 7 C 4.216827 3.672164 2.404041 1.521077 2.553718 8 C 2.417524 1.509659 2.385594 3.529378 7.236720 9 H 2.587064 2.147585 3.317189 4.400799 8.212439 10 H 3.116414 2.146696 2.699550 3.547890 7.134677 11 H 3.124410 2.141519 2.598157 3.937175 7.335328 12 H 2.598356 2.580934 2.080685 1.096419 4.239706 13 H 3.367419 2.758091 2.074013 1.099551 4.223160 14 H 4.748255 3.959864 2.607703 2.144156 2.793645 15 H 4.254425 3.855309 2.632026 2.140658 2.796112 16 H 5.174607 5.042445 4.095640 2.767403 2.162210 17 H 5.585403 5.121392 4.079293 2.769306 2.161993 18 H 7.440699 7.080356 5.891129 4.717332 1.095643 19 H 6.713051 6.370452 5.124549 4.233712 1.096624 20 H 7.036205 6.432828 5.110558 4.234494 1.096741 6 7 8 9 10 6 C 0.000000 7 C 1.534433 0.000000 8 C 6.000507 4.713011 0.000000 9 H 6.924094 5.677537 1.090922 0.000000 10 H 5.877194 4.727339 1.096259 1.790779 0.000000 11 H 6.261067 4.847397 1.095340 1.792695 1.760750 12 H 2.818433 2.172816 3.950361 4.630468 4.107801 13 H 2.795544 2.170705 3.570547 4.430120 3.259673 14 H 2.170725 1.098029 4.697124 5.747192 4.601076 15 H 2.171830 1.097620 5.007087 5.918570 5.242886 16 H 1.098961 2.164145 6.288630 7.106831 6.253951 17 H 1.099294 2.165006 6.044005 6.963596 5.726485 18 H 2.183036 3.507281 8.133666 9.085651 7.970878 19 H 2.182253 2.820702 7.486640 8.436649 7.538231 20 H 2.182651 2.820691 7.280057 8.314695 7.102849 11 12 13 14 15 11 H 0.000000 12 H 4.507515 0.000000 13 H 4.110294 1.781553 0.000000 14 H 4.649237 3.066960 2.510486 0.000000 15 H 5.025426 2.494268 3.064656 1.761388 0.000000 16 H 6.669486 2.597010 3.115090 3.074773 2.522431 17 H 6.390454 3.148907 2.571972 2.522594 3.076119 18 H 8.307069 4.925707 4.902608 3.799539 3.802016 19 H 7.510704 4.454043 4.784369 3.154808 2.617233 20 H 7.261227 4.798930 4.447164 2.614294 3.156914 16 17 18 19 20 16 H 0.000000 17 H 1.757308 0.000000 18 H 2.502422 2.501587 0.000000 19 H 2.527298 3.081836 1.770702 0.000000 20 H 3.082215 2.527940 1.770834 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7440019 0.6958185 0.6625131 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1776645095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.44D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008997 -0.008908 -0.012545 Rot= 0.999986 0.005066 0.000609 0.001673 Ang= 0.62 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321099845 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001210830 0.007831256 -0.001065252 2 6 -0.000944476 -0.011381482 0.004725200 3 8 -0.000737397 0.008033325 -0.010732427 4 6 0.000579101 -0.003007520 0.006950764 5 6 -0.000000592 0.000003276 -0.000005161 6 6 -0.000011451 -0.000008699 0.000012069 7 6 -0.000079666 -0.000054659 -0.000093185 8 6 0.000062163 -0.001116442 0.000243339 9 1 0.000036323 -0.000108285 0.000086357 10 1 0.000109519 -0.000005290 0.000262540 11 1 -0.000134321 0.000010715 -0.000172171 12 1 -0.000032702 -0.000007849 -0.000209712 13 1 -0.000139028 -0.000136535 -0.000010584 14 1 0.000052126 -0.000024959 0.000006569 15 1 0.000039186 -0.000018137 0.000005766 16 1 -0.000007187 -0.000000604 -0.000011984 17 1 -0.000005042 -0.000007019 0.000006009 18 1 0.000000957 -0.000003218 -0.000000111 19 1 0.000000313 0.000001737 -0.000001989 20 1 0.000001343 0.000000390 0.000003961 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381482 RMS 0.002757444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010360881 RMS 0.001404072 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.00206 0.00231 0.00252 0.00308 Eigenvalues --- 0.03533 0.03785 0.04000 0.04148 0.04622 Eigenvalues --- 0.05143 0.05427 0.05467 0.05764 0.06157 Eigenvalues --- 0.06534 0.07892 0.08226 0.10711 0.11201 Eigenvalues --- 0.12794 0.13368 0.14033 0.14270 0.14722 Eigenvalues --- 0.15010 0.15409 0.16480 0.17124 0.17492 Eigenvalues --- 0.20738 0.21130 0.24073 0.25332 0.28697 Eigenvalues --- 0.29627 0.31251 0.33283 0.33672 0.34033 Eigenvalues --- 0.34215 0.34558 0.34641 0.34784 0.34843 Eigenvalues --- 0.34875 0.35024 0.35088 0.35308 0.35595 Eigenvalues --- 0.36555 0.42319 0.897841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.44270589D-05 EMin= 1.43829809D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01667971 RMS(Int)= 0.00019423 Iteration 2 RMS(Cart)= 0.00029288 RMS(Int)= 0.00002055 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002055 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000304 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28058 0.00033 0.00000 0.00069 0.00069 2.28127 R2 2.59557 -0.00079 0.00000 -0.00270 -0.00270 2.59288 R3 2.85284 -0.00031 0.00000 0.00006 0.00006 2.85290 R4 2.72561 -0.00003 0.00000 0.00092 0.00092 2.72653 R5 2.87442 0.00005 0.00000 0.00014 0.00014 2.87456 R6 2.07193 -0.00019 0.00000 -0.00072 -0.00072 2.07121 R7 2.07785 -0.00010 0.00000 -0.00053 -0.00053 2.07732 R8 2.89525 0.00000 0.00000 -0.00003 -0.00003 2.89522 R9 2.07047 -0.00000 0.00000 -0.00001 -0.00001 2.07046 R10 2.07232 -0.00000 0.00000 0.00005 0.00005 2.07237 R11 2.07254 -0.00000 0.00000 -0.00003 -0.00003 2.07251 R12 2.89966 -0.00002 0.00000 -0.00010 -0.00010 2.89956 R13 2.07673 -0.00001 0.00000 -0.00001 -0.00001 2.07672 R14 2.07736 -0.00001 0.00000 -0.00002 -0.00002 2.07735 R15 2.07497 0.00001 0.00000 0.00001 0.00001 2.07498 R16 2.07420 0.00002 0.00000 0.00003 0.00003 2.07423 R17 2.06154 -0.00003 0.00000 -0.00005 -0.00005 2.06150 R18 2.07163 -0.00015 0.00000 -0.00018 -0.00018 2.07145 R19 2.06989 0.00005 0.00000 -0.00024 -0.00024 2.06966 A1 2.14407 0.00093 0.00000 0.00376 0.00365 2.14772 A2 2.18801 -0.00001 0.00000 -0.00246 -0.00256 2.18545 A3 1.94747 -0.00068 0.00000 -0.00344 -0.00355 1.94392 A4 2.03378 -0.00017 0.00000 0.00141 0.00141 2.03519 A5 1.89204 -0.00003 0.00000 0.00060 0.00060 1.89264 A6 1.90813 0.00001 0.00000 -0.00037 -0.00037 1.90776 A7 1.89560 -0.00013 0.00000 -0.00266 -0.00266 1.89294 A8 1.94053 0.00009 0.00000 0.00083 0.00083 1.94136 A9 1.93429 0.00010 0.00000 0.00060 0.00060 1.93488 A10 1.89269 -0.00004 0.00000 0.00088 0.00088 1.89356 A11 1.94202 0.00000 0.00000 -0.00008 -0.00008 1.94194 A12 1.93990 -0.00000 0.00000 0.00010 0.00010 1.94000 A13 1.94033 0.00000 0.00000 0.00012 0.00012 1.94046 A14 1.88049 -0.00000 0.00000 -0.00003 -0.00003 1.88047 A15 1.88055 -0.00000 0.00000 -0.00007 -0.00007 1.88048 A16 1.87768 -0.00000 0.00000 -0.00005 -0.00005 1.87763 A17 1.96819 0.00001 0.00000 0.00024 0.00024 1.96842 A18 1.90989 0.00000 0.00000 -0.00018 -0.00018 1.90971 A19 1.90926 -0.00000 0.00000 0.00017 0.00017 1.90943 A20 1.90973 -0.00001 0.00000 -0.00002 -0.00002 1.90971 A21 1.91057 -0.00001 0.00000 -0.00020 -0.00020 1.91037 A22 1.85263 -0.00000 0.00000 -0.00002 -0.00002 1.85260 A23 1.96307 -0.00007 0.00000 -0.00038 -0.00038 1.96268 A24 1.89942 0.00006 0.00000 0.00038 0.00038 1.89980 A25 1.89509 0.00004 0.00000 0.00024 0.00024 1.89532 A26 1.91967 -0.00001 0.00000 -0.00006 -0.00006 1.91961 A27 1.92161 -0.00000 0.00000 -0.00014 -0.00014 1.92146 A28 1.86200 -0.00002 0.00000 0.00000 0.00000 1.86200 A29 1.92516 -0.00012 0.00000 -0.00088 -0.00088 1.92428 A30 1.91838 -0.00039 0.00000 -0.00052 -0.00052 1.91786 A31 1.91220 0.00040 0.00000 0.00080 0.00080 1.91299 A32 1.91850 0.00019 0.00000 -0.00038 -0.00038 1.91811 A33 1.92276 -0.00010 0.00000 0.00039 0.00039 1.92315 A34 1.86600 0.00003 0.00000 0.00063 0.00063 1.86663 D1 -1.00531 0.01036 0.00000 0.00000 0.00000 -1.00531 D2 2.22337 0.00742 0.00000 0.02571 0.02577 2.24914 D3 -0.02244 -0.00154 0.00000 0.00111 0.00108 -0.02136 D4 2.09574 -0.00164 0.00000 -0.00028 -0.00030 2.09544 D5 -2.14190 -0.00160 0.00000 0.00066 0.00064 -2.14126 D6 3.02942 0.00155 0.00000 -0.02501 -0.02498 3.00444 D7 -1.13558 0.00145 0.00000 -0.02639 -0.02637 -1.16195 D8 0.90996 0.00149 0.00000 -0.02545 -0.02543 0.88453 D9 2.91929 0.00000 0.00000 -0.02276 -0.02276 2.89653 D10 0.80129 -0.00009 0.00000 -0.02392 -0.02392 0.77736 D11 -1.26090 0.00003 0.00000 -0.02324 -0.02324 -1.28414 D12 3.11112 -0.00005 0.00000 -0.00271 -0.00271 3.10841 D13 0.97945 -0.00004 0.00000 -0.00264 -0.00264 0.97681 D14 -1.04099 -0.00007 0.00000 -0.00298 -0.00298 -1.04396 D15 -1.07414 -0.00001 0.00000 -0.00227 -0.00227 -1.07641 D16 3.07738 0.00000 0.00000 -0.00220 -0.00220 3.07518 D17 1.05694 -0.00003 0.00000 -0.00253 -0.00253 1.05441 D18 1.03234 0.00007 0.00000 -0.00019 -0.00019 1.03215 D19 -1.09933 0.00008 0.00000 -0.00012 -0.00012 -1.09945 D20 -3.11977 0.00005 0.00000 -0.00046 -0.00046 -3.12022 D21 3.14128 -0.00000 0.00000 -0.00015 -0.00015 3.14113 D22 -1.01203 -0.00000 0.00000 -0.00014 -0.00014 -1.01218 D23 1.01080 0.00000 0.00000 -0.00018 -0.00018 1.01063 D24 -1.04606 -0.00000 0.00000 -0.00017 -0.00017 -1.04624 D25 1.08380 -0.00000 0.00000 -0.00017 -0.00017 1.08364 D26 3.10664 0.00000 0.00000 -0.00020 -0.00020 3.10644 D27 1.04508 -0.00000 0.00000 -0.00009 -0.00009 1.04499 D28 -3.10824 -0.00000 0.00000 -0.00008 -0.00008 -3.10832 D29 -1.08540 0.00000 0.00000 -0.00011 -0.00011 -1.08552 D30 3.14055 -0.00001 0.00000 0.00010 0.00010 3.14065 D31 -1.02248 0.00002 0.00000 0.00028 0.00028 -1.02220 D32 1.02455 -0.00001 0.00000 0.00016 0.00016 1.02471 D33 1.01059 -0.00001 0.00000 0.00018 0.00018 1.01078 D34 3.13075 0.00001 0.00000 0.00036 0.00036 3.13111 D35 -1.10540 -0.00002 0.00000 0.00024 0.00024 -1.10516 D36 -1.01290 -0.00000 0.00000 0.00034 0.00034 -1.01256 D37 1.10726 0.00002 0.00000 0.00052 0.00052 1.10778 D38 -3.12889 -0.00001 0.00000 0.00040 0.00040 -3.12849 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.074957 0.001800 NO RMS Displacement 0.016676 0.001200 NO Predicted change in Energy=-4.309745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.350722 0.043762 3.044826 2 6 0 0.032012 -0.196889 1.925485 3 8 0 1.324739 -0.555382 1.637430 4 6 0 2.356356 0.371420 2.035591 5 6 0 6.227772 -0.128194 2.241769 6 6 0 4.871808 0.580917 2.317946 7 6 0 3.698741 -0.339646 1.956273 8 6 0 -0.852423 -0.300270 0.706368 9 1 0 -1.896468 -0.147298 0.983178 10 1 0 -0.550505 0.445949 -0.037658 11 1 0 -0.724727 -1.283931 0.242040 12 1 0 2.153525 0.724095 3.053324 13 1 0 2.329920 1.234764 1.355638 14 1 0 3.831309 -0.735018 0.940505 15 1 0 3.676740 -1.205167 2.630953 16 1 0 4.724404 0.979576 3.331377 17 1 0 4.876006 1.450218 1.645096 18 1 0 7.046623 0.550912 2.503921 19 1 0 6.267582 -0.981055 2.930016 20 1 0 6.419691 -0.508764 1.231254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207196 0.000000 3 O 2.268679 1.372091 0.000000 4 C 2.907608 2.395344 1.442819 0.000000 5 C 6.629559 6.204208 4.958573 3.908962 0.000000 6 C 5.300162 4.917584 3.786288 2.539904 1.532083 7 C 4.210713 3.669636 2.405014 1.521152 2.553863 8 C 2.416288 1.509688 2.381594 3.537550 7.246808 9 H 2.583839 2.146960 3.312213 4.411706 8.221174 10 H 3.115023 2.146275 2.706496 3.571240 7.174292 11 H 3.123820 2.142031 2.584223 3.930659 7.326110 12 H 2.595030 2.573141 2.080554 1.096039 4.240814 13 H 3.384921 2.766720 2.072298 1.099272 4.223284 14 H 4.745951 3.961619 2.607848 2.144506 2.793664 15 H 4.236928 3.846862 2.634619 2.140910 2.796266 16 H 5.168633 5.037772 4.096740 2.767051 2.162063 17 H 5.590712 5.124047 4.078479 2.768561 2.162099 18 H 7.434413 7.078034 5.891914 4.717007 1.095639 19 H 6.698163 6.364458 5.126761 4.234014 1.096650 20 H 7.030848 6.432858 5.111330 4.234664 1.096726 6 7 8 9 10 6 C 0.000000 7 C 1.534382 0.000000 8 C 6.011697 4.719842 0.000000 9 H 6.936964 5.682454 1.090896 0.000000 10 H 5.913422 4.759098 1.096162 1.790437 0.000000 11 H 6.253659 4.837080 1.095215 1.792818 1.760985 12 H 2.819635 2.173191 3.948829 4.631121 4.116225 13 H 2.795487 2.170991 3.592379 4.462195 3.295505 14 H 2.170638 1.098034 4.709689 5.758009 4.642389 15 H 2.171695 1.097636 5.003617 5.907190 5.264719 16 H 1.098954 2.164080 6.295211 7.114762 6.281705 17 H 1.099285 2.164809 6.063029 6.989750 5.769509 18 H 2.182958 3.507324 8.145590 9.098299 8.011678 19 H 2.182332 2.821085 7.490163 8.434278 7.571640 20 H 2.182716 2.820961 7.294013 8.327707 7.148793 11 12 13 14 15 11 H 0.000000 12 H 4.496646 0.000000 13 H 4.112760 1.781583 0.000000 14 H 4.641834 3.067242 2.511283 0.000000 15 H 5.008594 2.494119 3.064900 1.761405 0.000000 16 H 6.660368 2.598461 3.114839 3.074691 2.522161 17 H 6.388454 3.149963 2.571529 2.522518 3.075910 18 H 8.299195 4.926890 4.902397 3.799490 3.802113 19 H 7.497288 4.455133 4.784736 3.155014 2.617657 20 H 7.254112 4.800006 4.447650 2.614469 3.157201 16 17 18 19 20 16 H 0.000000 17 H 1.757280 0.000000 18 H 2.502227 2.501581 0.000000 19 H 2.527166 3.081979 1.770702 0.000000 20 H 3.082154 2.528208 1.770773 1.769743 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7634066 0.6953665 0.6621252 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1592167153 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002908 0.013561 -0.004603 Rot= 0.999999 -0.001476 0.000021 -0.000057 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.321142837 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002094597 0.009105769 -0.001210863 2 6 -0.002829195 -0.015083925 0.004873286 3 8 0.000249994 0.009332086 -0.010257946 4 6 0.000554134 -0.003386377 0.006551560 5 6 0.000013665 -0.000005631 -0.000004882 6 6 0.000018856 0.000005908 0.000019604 7 6 -0.000078843 -0.000006593 0.000006344 8 6 -0.000041209 0.000009712 0.000069574 9 1 0.000002931 -0.000001087 0.000000398 10 1 -0.000003146 0.000002447 -0.000012921 11 1 -0.000005554 0.000002174 -0.000016502 12 1 -0.000001435 0.000008712 -0.000000416 13 1 0.000007676 0.000010889 0.000005426 14 1 0.000013773 -0.000000273 -0.000000494 15 1 0.000014084 -0.000010261 -0.000002765 16 1 -0.000016939 0.000005918 -0.000006804 17 1 0.000019022 -0.000002897 0.000001350 18 1 0.000004508 -0.000003959 0.000003866 19 1 -0.000010583 0.000017845 -0.000008505 20 1 -0.000006335 -0.000000455 -0.000009309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015083925 RMS 0.003149435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011196559 RMS 0.001488860 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.30D-05 DEPred=-4.31D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.1852D+00 1.9807D-01 Trust test= 9.98D-01 RLast= 6.60D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00206 0.00231 0.00252 0.00308 Eigenvalues --- 0.03538 0.03847 0.04001 0.04148 0.04623 Eigenvalues --- 0.05138 0.05426 0.05467 0.05765 0.06158 Eigenvalues --- 0.06534 0.07890 0.08227 0.10715 0.11193 Eigenvalues --- 0.12797 0.13355 0.14032 0.14272 0.14725 Eigenvalues --- 0.15009 0.15374 0.16484 0.17125 0.17493 Eigenvalues --- 0.20721 0.21078 0.24083 0.25262 0.28697 Eigenvalues --- 0.29626 0.31258 0.33251 0.33585 0.34037 Eigenvalues --- 0.34213 0.34558 0.34639 0.34783 0.34842 Eigenvalues --- 0.34880 0.35022 0.35087 0.35276 0.35590 Eigenvalues --- 0.36553 0.42275 0.897711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.10030820D-07 EMin= 1.43698493D-03 Quartic linear search produced a step of 0.00783. Iteration 1 RMS(Cart)= 0.00079046 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28127 0.00003 0.00001 0.00007 0.00008 2.28135 R2 2.59288 -0.00005 -0.00002 -0.00036 -0.00038 2.59250 R3 2.85290 -0.00001 0.00000 0.00012 0.00012 2.85301 R4 2.72653 0.00003 0.00001 0.00014 0.00014 2.72668 R5 2.87456 -0.00003 0.00000 -0.00008 -0.00008 2.87448 R6 2.07121 0.00000 -0.00001 0.00000 -0.00000 2.07121 R7 2.07732 0.00001 -0.00000 -0.00001 -0.00001 2.07731 R8 2.89522 -0.00000 -0.00000 -0.00002 -0.00002 2.89520 R9 2.07046 0.00000 -0.00000 0.00001 0.00001 2.07046 R10 2.07237 -0.00002 0.00000 -0.00006 -0.00006 2.07231 R11 2.07251 0.00001 -0.00000 0.00002 0.00002 2.07254 R12 2.89956 0.00003 -0.00000 0.00011 0.00011 2.89967 R13 2.07672 -0.00000 -0.00000 -0.00001 -0.00001 2.07671 R14 2.07735 -0.00000 -0.00000 -0.00001 -0.00001 2.07734 R15 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R16 2.07423 0.00001 0.00000 0.00002 0.00002 2.07425 R17 2.06150 -0.00000 -0.00000 -0.00003 -0.00003 2.06147 R18 2.07145 0.00001 -0.00000 0.00003 0.00003 2.07148 R19 2.06966 0.00000 -0.00000 0.00004 0.00003 2.06969 A1 2.14772 -0.00018 0.00003 0.00068 0.00070 2.14843 A2 2.18545 0.00050 -0.00002 -0.00097 -0.00099 2.18446 A3 1.94392 0.00015 -0.00003 0.00033 0.00030 1.94423 A4 2.03519 0.00001 0.00001 0.00011 0.00012 2.03531 A5 1.89264 -0.00003 0.00000 -0.00015 -0.00014 1.89249 A6 1.90776 0.00001 -0.00000 -0.00001 -0.00001 1.90774 A7 1.89294 0.00002 -0.00002 0.00010 0.00008 1.89302 A8 1.94136 0.00001 0.00001 0.00010 0.00011 1.94147 A9 1.93488 0.00000 0.00000 0.00002 0.00002 1.93491 A10 1.89356 -0.00001 0.00001 -0.00006 -0.00006 1.89351 A11 1.94194 0.00001 -0.00000 0.00011 0.00011 1.94205 A12 1.94000 -0.00002 0.00000 -0.00013 -0.00013 1.93987 A13 1.94046 -0.00001 0.00000 -0.00006 -0.00006 1.94039 A14 1.88047 0.00000 -0.00000 -0.00000 -0.00000 1.88046 A15 1.88048 0.00000 -0.00000 0.00005 0.00005 1.88054 A16 1.87763 0.00001 -0.00000 0.00003 0.00003 1.87766 A17 1.96842 -0.00002 0.00000 -0.00011 -0.00011 1.96832 A18 1.90971 0.00002 -0.00000 0.00022 0.00022 1.90993 A19 1.90943 -0.00001 0.00000 -0.00018 -0.00018 1.90925 A20 1.90971 -0.00001 -0.00000 -0.00005 -0.00005 1.90967 A21 1.91037 0.00002 -0.00000 0.00012 0.00012 1.91049 A22 1.85260 -0.00000 -0.00000 -0.00000 -0.00000 1.85260 A23 1.96268 0.00001 -0.00000 0.00006 0.00006 1.96274 A24 1.89980 0.00001 0.00000 0.00005 0.00005 1.89985 A25 1.89532 0.00001 0.00000 0.00014 0.00014 1.89546 A26 1.91961 -0.00001 -0.00000 -0.00014 -0.00014 1.91946 A27 1.92146 -0.00001 -0.00000 -0.00006 -0.00006 1.92140 A28 1.86200 -0.00000 0.00000 -0.00005 -0.00005 1.86195 A29 1.92428 -0.00001 -0.00001 -0.00023 -0.00024 1.92405 A30 1.91786 0.00001 -0.00000 0.00018 0.00018 1.91804 A31 1.91299 0.00002 0.00001 0.00026 0.00027 1.91326 A32 1.91811 -0.00000 -0.00000 0.00002 0.00002 1.91813 A33 1.92315 -0.00001 0.00000 -0.00006 -0.00006 1.92309 A34 1.86663 -0.00002 0.00000 -0.00017 -0.00016 1.86647 D1 -1.00531 0.01120 0.00000 0.00000 0.00000 -1.00531 D2 2.24914 0.00683 0.00020 -0.00026 -0.00006 2.24908 D3 -0.02136 -0.00221 0.00001 0.00040 0.00041 -0.02095 D4 2.09544 -0.00222 -0.00000 0.00040 0.00040 2.09584 D5 -2.14126 -0.00222 0.00000 0.00046 0.00046 -2.14080 D6 3.00444 0.00221 -0.00020 0.00080 0.00061 3.00505 D7 -1.16195 0.00221 -0.00021 0.00080 0.00059 -1.16136 D8 0.88453 0.00221 -0.00020 0.00085 0.00066 0.88519 D9 2.89653 0.00000 -0.00018 0.00146 0.00128 2.89781 D10 0.77736 0.00000 -0.00019 0.00143 0.00124 0.77861 D11 -1.28414 -0.00000 -0.00018 0.00145 0.00127 -1.28287 D12 3.10841 -0.00000 -0.00002 0.00022 0.00020 3.10861 D13 0.97681 0.00001 -0.00002 0.00033 0.00031 0.97712 D14 -1.04396 0.00000 -0.00002 0.00029 0.00026 -1.04370 D15 -1.07641 -0.00000 -0.00002 0.00018 0.00016 -1.07625 D16 3.07518 0.00000 -0.00002 0.00028 0.00026 3.07544 D17 1.05441 -0.00000 -0.00002 0.00024 0.00022 1.05463 D18 1.03215 -0.00000 -0.00000 0.00018 0.00018 1.03233 D19 -1.09945 0.00000 -0.00000 0.00029 0.00028 -1.09916 D20 -3.12022 -0.00000 -0.00000 0.00025 0.00024 -3.11998 D21 3.14113 0.00001 -0.00000 0.00024 0.00024 3.14137 D22 -1.01218 0.00000 -0.00000 0.00027 0.00027 -1.01191 D23 1.01063 0.00000 -0.00000 0.00029 0.00029 1.01091 D24 -1.04624 0.00000 -0.00000 0.00022 0.00022 -1.04601 D25 1.08364 -0.00000 -0.00000 0.00025 0.00025 1.08389 D26 3.10644 0.00000 -0.00000 0.00027 0.00027 3.10671 D27 1.04499 0.00000 -0.00000 0.00014 0.00014 1.04513 D28 -3.10832 -0.00000 -0.00000 0.00017 0.00016 -3.10815 D29 -1.08552 -0.00000 -0.00000 0.00019 0.00018 -1.08533 D30 3.14065 0.00001 0.00000 -0.00018 -0.00018 3.14047 D31 -1.02220 0.00001 0.00000 -0.00017 -0.00017 -1.02237 D32 1.02471 0.00000 0.00000 -0.00036 -0.00036 1.02436 D33 1.01078 -0.00000 0.00000 -0.00036 -0.00036 1.01042 D34 3.13111 0.00000 0.00000 -0.00035 -0.00035 3.13076 D35 -1.10516 -0.00001 0.00000 -0.00054 -0.00053 -1.10569 D36 -1.01256 -0.00000 0.00000 -0.00040 -0.00040 -1.01295 D37 1.10778 -0.00000 0.00000 -0.00039 -0.00039 1.10739 D38 -3.12849 -0.00001 0.00000 -0.00058 -0.00057 -3.12907 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-1.927028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.352069 0.044873 3.044149 2 6 0 0.032038 -0.196719 1.925437 3 8 0 1.324709 -0.555421 1.638351 4 6 0 2.356340 0.371537 2.036385 5 6 0 6.227760 -0.128279 2.241372 6 6 0 4.871933 0.581015 2.318082 7 6 0 3.698699 -0.339412 1.956368 8 6 0 -0.852131 -0.300667 0.706099 9 1 0 -1.896079 -0.146761 0.982696 10 1 0 -0.549669 0.444644 -0.038642 11 1 0 -0.725139 -1.284795 0.242525 12 1 0 2.153765 0.723960 3.054255 13 1 0 2.329572 1.235060 1.356681 14 1 0 3.831080 -0.734277 0.940377 15 1 0 3.677058 -1.205298 2.630605 16 1 0 4.724626 0.979502 3.331589 17 1 0 4.876279 1.450444 1.645406 18 1 0 7.046841 0.550466 2.503754 19 1 0 6.267384 -0.981439 2.929212 20 1 0 6.419386 -0.508432 1.230631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207237 0.000000 3 O 2.268966 1.371891 0.000000 4 C 2.908226 2.395330 1.442895 0.000000 5 C 6.630881 6.204150 4.958426 3.908929 0.000000 6 C 5.301398 4.917686 3.786333 2.539969 1.532073 7 C 4.211848 3.669567 2.404916 1.521111 2.553812 8 C 2.415769 1.509750 2.381728 3.537769 7.246492 9 H 2.582689 2.146833 3.312154 4.411572 8.220789 10 H 3.114877 2.146470 2.706608 3.571550 7.173580 11 H 3.123507 2.142293 2.584994 3.931524 7.326372 12 H 2.596241 2.573637 2.080609 1.096037 4.240816 13 H 3.384567 2.766250 2.072417 1.099266 4.223415 14 H 4.746753 3.961317 2.607882 2.144508 2.793546 15 H 4.238846 3.847164 2.634474 2.140982 2.795988 16 H 5.170008 5.037970 4.096642 2.766939 2.162213 17 H 5.591756 5.124279 4.078871 2.768934 2.161954 18 H 7.435827 7.078150 5.891918 4.717123 1.095643 19 H 6.699528 6.364188 5.126192 4.233668 1.096621 20 H 7.031899 6.432584 5.111181 4.234611 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534439 0.000000 8 C 6.011719 4.719611 0.000000 9 H 6.936780 5.682138 1.090881 0.000000 10 H 5.913249 4.758512 1.096180 1.790450 0.000000 11 H 6.254311 4.837494 1.095233 1.792784 1.760909 12 H 2.819720 2.173232 3.949571 4.631496 4.117351 13 H 2.795651 2.170966 3.592346 4.461550 3.295711 14 H 2.170585 1.098035 4.709073 5.757371 4.641044 15 H 2.171708 1.097644 5.003563 5.907281 5.264258 16 H 1.098949 2.164092 6.295415 7.114738 6.281935 17 H 1.099280 2.164943 6.063280 6.989641 5.769624 18 H 2.183033 3.507360 8.145536 9.098108 8.011363 19 H 2.182207 2.820774 7.489538 8.433726 7.570606 20 H 2.182672 2.820887 7.293372 8.327019 7.147527 11 12 13 14 15 11 H 0.000000 12 H 4.497667 0.000000 13 H 4.113669 1.781541 0.000000 14 H 4.642111 3.067298 2.511199 0.000000 15 H 5.008851 2.494381 3.064955 1.761379 0.000000 16 H 6.661028 2.598373 3.114780 3.074631 2.522326 17 H 6.389482 3.150351 2.572055 2.522402 3.075990 18 H 8.299700 4.927001 4.902762 3.799452 3.801873 19 H 7.497045 4.454871 4.784567 3.154700 2.617072 20 H 7.254194 4.799991 4.447722 2.614304 3.156884 16 17 18 19 20 16 H 0.000000 17 H 1.757270 0.000000 18 H 2.502412 2.501612 0.000000 19 H 2.527311 3.081783 1.770679 0.000000 20 H 3.082237 2.527927 1.770822 1.769751 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7640865 0.6952971 0.6620537 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1527127497 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000026 -0.000585 -0.000161 Rot= 1.000000 0.000145 0.000027 0.000029 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321143019 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002265588 0.009075504 -0.001183632 2 6 -0.003105471 -0.015016641 0.004835073 3 8 0.000324473 0.009332818 -0.010220260 4 6 0.000529719 -0.003397417 0.006559299 5 6 0.000006617 -0.000008960 0.000004274 6 6 0.000003042 0.000008228 0.000000174 7 6 -0.000023868 0.000004205 -0.000002391 8 6 0.000008211 -0.000009541 0.000011250 9 1 -0.000003330 -0.000001626 -0.000003150 10 1 -0.000001790 0.000004403 0.000000357 11 1 0.000000901 0.000000839 -0.000002644 12 1 -0.000001084 0.000005358 0.000002336 13 1 -0.000000539 0.000003324 0.000000274 14 1 0.000001719 -0.000002293 -0.000001071 15 1 0.000003839 0.000000795 0.000000483 16 1 0.000000375 0.000000279 -0.000000326 17 1 -0.000005019 0.000001092 0.000000413 18 1 -0.000002499 -0.000000951 -0.000001188 19 1 0.000002737 -0.000001937 -0.000000011 20 1 -0.000003622 0.000002518 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.015016641 RMS 0.003146239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011210718 RMS 0.001490205 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.82D-07 DEPred=-1.93D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 3.33D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.00206 0.00231 0.00252 0.00308 Eigenvalues --- 0.03539 0.03846 0.03999 0.04148 0.04620 Eigenvalues --- 0.05144 0.05427 0.05475 0.05763 0.06162 Eigenvalues --- 0.06535 0.07845 0.08233 0.10731 0.11102 Eigenvalues --- 0.12815 0.13653 0.14055 0.14379 0.14613 Eigenvalues --- 0.15020 0.15441 0.16625 0.17251 0.17501 Eigenvalues --- 0.20573 0.21184 0.24156 0.25509 0.28654 Eigenvalues --- 0.29654 0.31172 0.33018 0.33754 0.34076 Eigenvalues --- 0.34211 0.34554 0.34629 0.34797 0.34867 Eigenvalues --- 0.34870 0.34983 0.35104 0.35372 0.35606 Eigenvalues --- 0.36554 0.42349 0.897961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.53416706D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.18822 1.18822 Iteration 1 RMS(Cart)= 0.00129705 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28135 -0.00000 -0.00009 0.00009 0.00000 2.28135 R2 2.59250 -0.00000 0.00045 -0.00044 0.00001 2.59251 R3 2.85301 -0.00001 -0.00014 0.00011 -0.00003 2.85298 R4 2.72668 0.00000 -0.00017 0.00019 0.00002 2.72669 R5 2.87448 -0.00002 0.00009 -0.00014 -0.00004 2.87444 R6 2.07121 0.00000 0.00000 -0.00000 0.00000 2.07121 R7 2.07731 0.00000 0.00001 -0.00001 0.00000 2.07732 R8 2.89520 0.00001 0.00002 -0.00000 0.00002 2.89522 R9 2.07046 -0.00000 -0.00001 0.00000 -0.00001 2.07046 R10 2.07231 0.00000 0.00007 -0.00006 0.00000 2.07232 R11 2.07254 -0.00000 -0.00003 0.00002 -0.00001 2.07253 R12 2.89967 0.00000 -0.00013 0.00014 0.00001 2.89968 R13 2.07671 -0.00000 0.00001 -0.00001 -0.00000 2.07671 R14 2.07734 0.00000 0.00001 -0.00001 0.00000 2.07734 R15 2.07498 0.00000 -0.00000 0.00001 0.00001 2.07499 R16 2.07425 -0.00000 -0.00002 0.00002 -0.00000 2.07424 R17 2.06147 0.00000 0.00004 -0.00003 0.00001 2.06147 R18 2.07148 0.00000 -0.00004 0.00007 0.00003 2.07151 R19 2.06969 0.00000 -0.00004 0.00002 -0.00002 2.06967 A1 2.14843 -0.00037 -0.00084 0.00079 -0.00005 2.14838 A2 2.18446 0.00070 0.00118 -0.00113 0.00004 2.18450 A3 1.94423 0.00014 -0.00036 0.00034 -0.00001 1.94421 A4 2.03531 -0.00001 -0.00014 0.00014 -0.00000 2.03530 A5 1.89249 -0.00001 0.00017 -0.00014 0.00004 1.89253 A6 1.90774 0.00000 0.00001 -0.00001 0.00001 1.90775 A7 1.89302 0.00000 -0.00009 0.00003 -0.00006 1.89296 A8 1.94147 0.00000 -0.00013 0.00012 -0.00001 1.94146 A9 1.93491 0.00000 -0.00003 0.00004 0.00001 1.93492 A10 1.89351 -0.00000 0.00007 -0.00005 0.00001 1.89352 A11 1.94205 -0.00000 -0.00013 0.00013 -0.00001 1.94205 A12 1.93987 0.00001 0.00016 -0.00011 0.00004 1.93992 A13 1.94039 -0.00001 0.00007 -0.00012 -0.00005 1.94035 A14 1.88046 -0.00000 0.00001 0.00000 0.00001 1.88047 A15 1.88054 0.00000 -0.00006 0.00006 -0.00000 1.88053 A16 1.87766 0.00000 -0.00004 0.00005 0.00001 1.87767 A17 1.96832 -0.00001 0.00013 -0.00015 -0.00003 1.96829 A18 1.90993 0.00000 -0.00026 0.00027 0.00000 1.90994 A19 1.90925 0.00001 0.00021 -0.00017 0.00004 1.90929 A20 1.90967 0.00000 0.00006 -0.00004 0.00002 1.90968 A21 1.91049 -0.00000 -0.00014 0.00011 -0.00003 1.91046 A22 1.85260 -0.00000 0.00000 -0.00001 -0.00000 1.85260 A23 1.96274 0.00000 -0.00007 0.00008 0.00001 1.96275 A24 1.89985 0.00000 -0.00006 0.00007 0.00001 1.89985 A25 1.89546 0.00000 -0.00016 0.00018 0.00002 1.89548 A26 1.91946 -0.00000 0.00017 -0.00018 -0.00001 1.91945 A27 1.92140 -0.00000 0.00007 -0.00009 -0.00002 1.92138 A28 1.86195 -0.00000 0.00006 -0.00006 0.00000 1.86195 A29 1.92405 0.00001 0.00028 -0.00023 0.00005 1.92409 A30 1.91804 -0.00000 -0.00021 0.00012 -0.00009 1.91795 A31 1.91326 0.00000 -0.00032 0.00039 0.00007 1.91333 A32 1.91813 -0.00000 -0.00002 -0.00010 -0.00012 1.91800 A33 1.92309 -0.00000 0.00007 0.00001 0.00008 1.92318 A34 1.86647 -0.00000 0.00019 -0.00018 0.00001 1.86648 D1 -1.00531 0.01121 -0.00000 0.00000 0.00000 -1.00531 D2 2.24908 0.00682 0.00007 0.00007 0.00013 2.24921 D3 -0.02095 -0.00221 -0.00049 -0.00096 -0.00144 -0.02239 D4 2.09584 -0.00221 -0.00047 -0.00116 -0.00162 2.09421 D5 -2.14080 -0.00221 -0.00055 -0.00108 -0.00162 -2.14243 D6 3.00505 0.00220 -0.00072 -0.00086 -0.00158 3.00346 D7 -1.16136 0.00220 -0.00070 -0.00106 -0.00176 -1.16312 D8 0.88519 0.00220 -0.00078 -0.00098 -0.00176 0.88343 D9 2.89781 -0.00000 -0.00152 -0.00027 -0.00179 2.89602 D10 0.77861 -0.00000 -0.00148 -0.00032 -0.00180 0.77680 D11 -1.28287 -0.00000 -0.00151 -0.00028 -0.00179 -1.28466 D12 3.10861 -0.00000 -0.00024 -0.00018 -0.00042 3.10819 D13 0.97712 -0.00000 -0.00036 -0.00005 -0.00042 0.97670 D14 -1.04370 -0.00000 -0.00031 -0.00012 -0.00043 -1.04413 D15 -1.07625 0.00000 -0.00019 -0.00021 -0.00040 -1.07665 D16 3.07544 0.00000 -0.00031 -0.00008 -0.00039 3.07505 D17 1.05463 -0.00000 -0.00027 -0.00014 -0.00041 1.05422 D18 1.03233 0.00000 -0.00022 -0.00016 -0.00038 1.03195 D19 -1.09916 -0.00000 -0.00034 -0.00004 -0.00037 -1.09954 D20 -3.11998 -0.00000 -0.00029 -0.00010 -0.00039 -3.12037 D21 3.14137 -0.00000 -0.00029 0.00017 -0.00012 3.14126 D22 -1.01191 -0.00000 -0.00032 0.00021 -0.00011 -1.01202 D23 1.01091 0.00000 -0.00034 0.00025 -0.00009 1.01083 D24 -1.04601 -0.00000 -0.00026 0.00018 -0.00008 -1.04610 D25 1.08389 -0.00000 -0.00030 0.00022 -0.00008 1.08381 D26 3.10671 0.00000 -0.00032 0.00027 -0.00006 3.10666 D27 1.04513 -0.00000 -0.00016 0.00009 -0.00008 1.04505 D28 -3.10815 0.00000 -0.00020 0.00012 -0.00007 -3.10823 D29 -1.08533 0.00000 -0.00022 0.00017 -0.00005 -1.08538 D30 3.14047 -0.00000 0.00021 -0.00020 0.00002 3.14049 D31 -1.02237 0.00000 0.00020 -0.00018 0.00002 -1.02235 D32 1.02436 -0.00000 0.00042 -0.00042 0.00000 1.02436 D33 1.01042 -0.00000 0.00042 -0.00041 0.00002 1.01044 D34 3.13076 0.00000 0.00042 -0.00039 0.00002 3.13079 D35 -1.10569 -0.00000 0.00063 -0.00063 0.00000 -1.10569 D36 -1.01295 0.00000 0.00047 -0.00044 0.00003 -1.01292 D37 1.10739 0.00000 0.00046 -0.00043 0.00004 1.10743 D38 -3.12907 -0.00000 0.00068 -0.00067 0.00001 -3.12905 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004347 0.001800 NO RMS Displacement 0.001297 0.001200 NO Predicted change in Energy=-5.488168D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.351124 0.043135 3.044576 2 6 0 0.032308 -0.197202 1.925362 3 8 0 1.324922 -0.555199 1.637104 4 6 0 2.356503 0.371704 2.035427 5 6 0 6.227778 -0.128446 2.242014 6 6 0 4.872017 0.581094 2.317839 7 6 0 3.698790 -0.339434 1.956329 8 6 0 -0.852606 -0.300393 0.706520 9 1 0 -1.896611 -0.148696 0.984135 10 1 0 -0.551970 0.446916 -0.036978 11 1 0 -0.724277 -1.283377 0.240916 12 1 0 2.153449 0.724455 3.053089 13 1 0 2.330184 1.235019 1.355437 14 1 0 3.831480 -0.734974 0.940639 15 1 0 3.676850 -1.204875 2.631124 16 1 0 4.724440 0.980252 3.331043 17 1 0 4.876647 1.450088 1.644602 18 1 0 7.046874 0.550386 2.504113 19 1 0 6.267137 -0.981135 2.930458 20 1 0 6.419592 -0.509317 1.231582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207238 0.000000 3 O 2.268944 1.371898 0.000000 4 C 2.908192 2.395339 1.442903 0.000000 5 C 6.629894 6.203938 4.958431 3.908913 0.000000 6 C 5.300825 4.917577 3.786350 2.539963 1.532085 7 C 4.210991 3.669370 2.404935 1.521088 2.553804 8 C 2.415782 1.509734 2.381709 3.537808 7.247009 9 H 2.582779 2.146856 3.312081 4.411916 8.221214 10 H 3.114378 2.146403 2.707306 3.572076 7.175641 11 H 3.124001 2.142324 2.584337 3.930746 7.325935 12 H 2.595603 2.573026 2.080622 1.096039 4.240924 13 H 3.385733 2.767003 2.072382 1.099269 4.223304 14 H 4.746175 3.961387 2.607723 2.144495 2.793510 15 H 4.237103 3.846581 2.634715 2.140975 2.795951 16 H 5.169294 5.037701 4.096799 2.766961 2.162226 17 H 5.591871 5.124452 4.078723 2.768895 2.161996 18 H 7.435037 7.077992 5.891923 4.717115 1.095639 19 H 6.698024 6.363793 5.126371 4.233711 1.096623 20 H 7.030984 6.432429 5.110990 4.234508 1.096735 6 7 8 9 10 6 C 0.000000 7 C 1.534445 0.000000 8 C 6.012044 4.720037 0.000000 9 H 6.937267 5.682434 1.090884 0.000000 10 H 5.914626 4.760313 1.096194 1.790387 0.000000 11 H 6.253668 4.837064 1.095222 1.792830 1.760917 12 H 2.819886 2.173206 3.948806 4.630977 4.116410 13 H 2.795488 2.170957 3.592872 4.462995 3.296473 14 H 2.170584 1.098037 4.710025 5.758180 4.644053 15 H 2.171694 1.097642 5.003814 5.906907 5.265937 16 H 1.098949 2.164109 6.295364 7.114830 6.282396 17 H 1.099282 2.164927 6.063705 6.990661 5.770956 18 H 2.183035 3.507351 8.145977 9.098624 8.013131 19 H 2.182251 2.820835 7.489996 8.433736 7.572662 20 H 2.182645 2.820794 7.294121 8.327695 7.150265 11 12 13 14 15 11 H 0.000000 12 H 4.496778 0.000000 13 H 4.112688 1.781554 0.000000 14 H 4.641689 3.067274 2.511339 0.000000 15 H 5.008909 2.494217 3.064958 1.761380 0.000000 16 H 6.660436 2.598592 3.114544 3.074640 2.522322 17 H 6.388467 3.150585 2.571837 2.522387 3.075966 18 H 8.299128 4.927198 4.902585 3.799389 3.801859 19 H 7.496989 4.454942 4.784520 3.154742 2.617107 20 H 7.253651 4.800006 4.447618 2.614171 3.156763 16 17 18 19 20 16 H 0.000000 17 H 1.757269 0.000000 18 H 2.502458 2.501621 0.000000 19 H 2.527335 3.081839 1.770682 0.000000 20 H 3.082222 2.527950 1.770816 1.769755 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7645615 0.6953060 0.6620926 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.1550433203 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000131 0.000691 -0.000027 Rot= 1.000000 -0.000196 -0.000016 -0.000050 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.321143076 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002253828 0.009089938 -0.001178701 2 6 -0.003093912 -0.015058808 0.004833290 3 8 0.000316551 0.009363945 -0.010209015 4 6 0.000527218 -0.003400065 0.006553248 5 6 0.000001577 -0.000001279 0.000000054 6 6 0.000002221 0.000000771 0.000001214 7 6 -0.000007911 0.000001958 0.000000623 8 6 0.000001953 0.000001781 0.000001570 9 1 -0.000000723 0.000000122 -0.000000766 10 1 -0.000000418 0.000000856 0.000000158 11 1 -0.000000353 0.000000052 -0.000000502 12 1 -0.000001210 0.000000306 0.000000596 13 1 -0.000000056 0.000001258 -0.000000183 14 1 0.000001343 -0.000000074 -0.000000506 15 1 0.000001277 -0.000001168 -0.000000571 16 1 -0.000000563 -0.000000052 0.000000066 17 1 0.000000716 -0.000000218 0.000000595 18 1 -0.000000101 -0.000000365 0.000000169 19 1 -0.000001042 0.000000836 -0.000000778 20 1 -0.000000396 0.000000205 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.015058808 RMS 0.003150629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011219128 RMS 0.001491326 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.62D-08 DEPred=-5.49D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.23D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00137 0.00205 0.00231 0.00252 0.00307 Eigenvalues --- 0.03538 0.03902 0.03996 0.04149 0.04616 Eigenvalues --- 0.05142 0.05427 0.05477 0.05767 0.06169 Eigenvalues --- 0.06536 0.07788 0.08236 0.10725 0.11053 Eigenvalues --- 0.12817 0.13702 0.14049 0.14369 0.14558 Eigenvalues --- 0.15025 0.15430 0.16662 0.17251 0.17527 Eigenvalues --- 0.20539 0.21261 0.24167 0.25528 0.28569 Eigenvalues --- 0.29613 0.31059 0.32989 0.33758 0.34059 Eigenvalues --- 0.34210 0.34556 0.34622 0.34796 0.34853 Eigenvalues --- 0.34869 0.34984 0.35114 0.35362 0.35603 Eigenvalues --- 0.36551 0.42463 0.897951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.02630024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08621 -0.05768 -0.02853 Iteration 1 RMS(Cart)= 0.00011547 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28135 0.00000 0.00000 -0.00000 0.00000 2.28135 R2 2.59251 0.00000 -0.00001 0.00001 0.00000 2.59251 R3 2.85298 -0.00000 0.00000 -0.00001 -0.00000 2.85298 R4 2.72669 0.00000 0.00001 -0.00000 0.00000 2.72670 R5 2.87444 -0.00000 -0.00001 -0.00001 -0.00001 2.87443 R6 2.07121 0.00000 0.00000 0.00000 0.00000 2.07122 R7 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 R8 2.89522 0.00000 0.00000 -0.00000 0.00000 2.89522 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07046 R10 2.07232 -0.00000 -0.00000 -0.00000 -0.00000 2.07231 R11 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R12 2.89968 0.00000 0.00000 0.00001 0.00001 2.89969 R13 2.07671 0.00000 -0.00000 0.00000 -0.00000 2.07671 R14 2.07734 -0.00000 -0.00000 -0.00000 -0.00000 2.07734 R15 2.07499 0.00000 0.00000 0.00000 0.00000 2.07499 R16 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R17 2.06147 0.00000 -0.00000 0.00000 0.00000 2.06147 R18 2.07151 0.00000 0.00000 -0.00000 0.00000 2.07151 R19 2.06967 0.00000 -0.00000 0.00000 -0.00000 2.06967 A1 2.14838 -0.00036 0.00002 -0.00002 0.00000 2.14838 A2 2.18450 0.00069 -0.00002 0.00003 0.00000 2.18450 A3 1.94421 0.00014 0.00001 -0.00001 -0.00000 1.94421 A4 2.03530 0.00000 0.00000 0.00001 0.00001 2.03531 A5 1.89253 0.00000 -0.00000 0.00001 0.00001 1.89254 A6 1.90775 -0.00000 0.00000 -0.00001 -0.00001 1.90774 A7 1.89296 -0.00000 -0.00000 -0.00000 -0.00001 1.89296 A8 1.94146 0.00000 0.00000 0.00000 0.00000 1.94146 A9 1.93492 -0.00000 0.00000 -0.00000 0.00000 1.93492 A10 1.89352 -0.00000 -0.00000 -0.00000 -0.00000 1.89352 A11 1.94205 0.00000 0.00000 0.00000 0.00000 1.94205 A12 1.93992 -0.00000 0.00000 -0.00001 -0.00001 1.93991 A13 1.94035 -0.00000 -0.00001 0.00000 -0.00000 1.94034 A14 1.88047 0.00000 0.00000 0.00000 0.00000 1.88047 A15 1.88053 0.00000 0.00000 0.00000 0.00000 1.88054 A16 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A17 1.96829 -0.00000 -0.00001 -0.00000 -0.00001 1.96828 A18 1.90994 0.00000 0.00001 0.00000 0.00001 1.90995 A19 1.90929 -0.00000 -0.00000 -0.00000 -0.00000 1.90928 A20 1.90968 -0.00000 0.00000 0.00000 0.00000 1.90968 A21 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A22 1.85260 -0.00000 -0.00000 0.00000 -0.00000 1.85260 A23 1.96275 0.00000 0.00000 0.00000 0.00001 1.96276 A24 1.89985 0.00000 0.00000 0.00001 0.00001 1.89986 A25 1.89548 0.00000 0.00001 0.00001 0.00001 1.89549 A26 1.91945 -0.00000 -0.00001 -0.00001 -0.00001 1.91944 A27 1.92138 -0.00000 -0.00000 -0.00000 -0.00001 1.92137 A28 1.86195 -0.00000 -0.00000 -0.00000 -0.00001 1.86194 A29 1.92409 0.00000 -0.00000 0.00001 0.00001 1.92410 A30 1.91795 0.00000 -0.00000 -0.00000 -0.00001 1.91794 A31 1.91333 0.00000 0.00001 -0.00000 0.00001 1.91334 A32 1.91800 -0.00000 -0.00001 -0.00000 -0.00001 1.91799 A33 1.92318 -0.00000 0.00001 -0.00001 0.00000 1.92318 A34 1.86648 0.00000 -0.00000 0.00001 0.00000 1.86648 D1 -1.00531 0.01122 0.00000 0.00000 -0.00000 -1.00531 D2 2.24921 0.00682 0.00001 -0.00002 -0.00002 2.24919 D3 -0.02239 -0.00221 -0.00011 -0.00001 -0.00012 -0.02251 D4 2.09421 -0.00221 -0.00013 -0.00001 -0.00013 2.09408 D5 -2.14243 -0.00221 -0.00013 -0.00001 -0.00013 -2.14256 D6 3.00346 0.00221 -0.00012 0.00002 -0.00010 3.00337 D7 -1.16312 0.00221 -0.00014 0.00002 -0.00011 -1.16323 D8 0.88343 0.00221 -0.00013 0.00003 -0.00011 0.88332 D9 2.89602 -0.00000 -0.00012 -0.00004 -0.00016 2.89587 D10 0.77680 -0.00000 -0.00012 -0.00004 -0.00016 0.77664 D11 -1.28466 0.00000 -0.00012 -0.00003 -0.00015 -1.28481 D12 3.10819 0.00000 -0.00003 0.00003 0.00000 3.10819 D13 0.97670 0.00000 -0.00003 0.00004 0.00001 0.97671 D14 -1.04413 0.00000 -0.00003 0.00003 0.00001 -1.04412 D15 -1.07665 -0.00000 -0.00003 0.00003 0.00000 -1.07665 D16 3.07505 0.00000 -0.00003 0.00003 0.00001 3.07506 D17 1.05422 -0.00000 -0.00003 0.00003 0.00000 1.05423 D18 1.03195 -0.00000 -0.00003 0.00003 0.00000 1.03195 D19 -1.09954 0.00000 -0.00002 0.00003 0.00001 -1.09953 D20 -3.12037 -0.00000 -0.00003 0.00003 0.00000 -3.12036 D21 3.14126 0.00000 -0.00000 0.00001 0.00000 3.14126 D22 -1.01202 0.00000 -0.00000 0.00001 0.00000 -1.01202 D23 1.01083 0.00000 0.00000 0.00001 0.00001 1.01083 D24 -1.04610 0.00000 -0.00000 0.00000 0.00000 -1.04609 D25 1.08381 0.00000 0.00000 0.00000 0.00001 1.08381 D26 3.10666 0.00000 0.00000 0.00000 0.00001 3.10666 D27 1.04505 -0.00000 -0.00000 0.00000 0.00000 1.04505 D28 -3.10823 -0.00000 -0.00000 0.00000 0.00000 -3.10823 D29 -1.08538 -0.00000 0.00000 0.00000 0.00000 -1.08538 D30 3.14049 0.00000 -0.00000 -0.00002 -0.00002 3.14047 D31 -1.02235 0.00000 -0.00000 -0.00001 -0.00002 -1.02236 D32 1.02436 -0.00000 -0.00001 -0.00003 -0.00004 1.02432 D33 1.01044 -0.00000 -0.00001 -0.00002 -0.00003 1.01041 D34 3.13079 0.00000 -0.00001 -0.00001 -0.00002 3.13077 D35 -1.10569 -0.00000 -0.00001 -0.00003 -0.00004 -1.10573 D36 -1.01292 -0.00000 -0.00001 -0.00002 -0.00003 -1.01295 D37 1.10743 0.00000 -0.00001 -0.00002 -0.00002 1.10740 D38 -3.12905 -0.00000 -0.00002 -0.00003 -0.00004 -3.12910 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.482035D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2072 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3719 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5097 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4429 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.096 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0993 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5344 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0976 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0952 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.0931 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.1627 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.3952 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.6143 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.434 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.306 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.4586 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.2375 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.8626 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.4909 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.271 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1489 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1736 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7429 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7467 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5825 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7747 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4314 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3941 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4167 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4611 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.146 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4574 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.8536 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6031 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9765 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.087 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6819 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2424 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8904 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.6259 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8936 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1898 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9413 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -57.5999 -DE/DX = 0.0112 ! ! D2 D(8,2,3,4) 128.8705 -DE/DX = 0.0068 ! ! D3 D(1,2,8,9) -1.2827 -DE/DX = -0.0022 ! ! D4 D(1,2,8,10) 119.9895 -DE/DX = -0.0022 ! ! D5 D(1,2,8,11) -122.7519 -DE/DX = -0.0022 ! ! D6 D(3,2,8,9) 172.0858 -DE/DX = 0.0022 ! ! D7 D(3,2,8,10) -66.642 -DE/DX = 0.0022 ! ! D8 D(3,2,8,11) 50.6166 -DE/DX = 0.0022 ! ! D9 D(2,3,4,7) 165.9298 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 44.5075 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -73.6054 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.086 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 55.9607 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.8242 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.6873 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.1874 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.4025 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.1264 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.9989 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.7838 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9808 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9846 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.916 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.937 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0976 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9982 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8771 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0883 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1877 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9367 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5762 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6915 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8938 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3809 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3514 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0363 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4509 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01400271 RMS(Int)= 0.00405363 Iteration 2 RMS(Cart)= 0.00016130 RMS(Int)= 0.00405201 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00405201 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405201 Iteration 1 RMS(Cart)= 0.00530272 RMS(Int)= 0.00153546 Iteration 2 RMS(Cart)= 0.00200983 RMS(Int)= 0.00170668 Iteration 3 RMS(Cart)= 0.00076208 RMS(Int)= 0.00184753 Iteration 4 RMS(Cart)= 0.00028901 RMS(Int)= 0.00190916 Iteration 5 RMS(Cart)= 0.00010961 RMS(Int)= 0.00193358 Iteration 6 RMS(Cart)= 0.00004157 RMS(Int)= 0.00194298 Iteration 7 RMS(Cart)= 0.00001577 RMS(Int)= 0.00194657 Iteration 8 RMS(Cart)= 0.00000598 RMS(Int)= 0.00194793 Iteration 9 RMS(Cart)= 0.00000227 RMS(Int)= 0.00194845 Iteration 10 RMS(Cart)= 0.00000086 RMS(Int)= 0.00194864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.333993 0.098593 3.029794 2 6 0 0.033901 -0.185012 1.915440 3 8 0 1.326336 -0.540426 1.623205 4 6 0 2.358877 0.378180 2.037958 5 6 0 6.228983 -0.131840 2.242251 6 6 0 4.874311 0.578719 2.327463 7 6 0 3.700083 -0.333871 1.949405 8 6 0 -0.861485 -0.317692 0.707120 9 1 0 -1.902609 -0.154684 0.989129 10 1 0 -0.564424 0.408231 -0.058711 11 1 0 -0.740491 -1.313346 0.267117 12 1 0 2.154867 0.714829 3.060880 13 1 0 2.335035 1.252398 1.371931 14 1 0 3.833663 -0.713211 0.927659 15 1 0 3.675680 -1.210053 2.610124 16 1 0 4.725856 0.961768 3.346748 17 1 0 4.881443 1.458439 1.668310 18 1 0 7.048828 0.541276 2.516485 19 1 0 6.265835 -0.995579 2.916932 20 1 0 6.421688 -0.496718 1.226093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207295 0.000000 3 O 2.267936 1.371900 0.000000 4 C 2.883306 2.395352 1.442913 0.000000 5 C 6.614074 6.203924 4.958437 3.908910 0.000000 6 C 5.277331 4.917582 3.786369 2.539968 1.532087 7 C 4.198575 3.669360 2.404942 1.521082 2.553803 8 C 2.417924 1.509755 2.382306 3.553322 7.257127 9 H 2.586314 2.146868 3.313146 4.420888 8.227613 10 H 3.112529 2.146440 2.702548 3.597585 7.192807 11 H 3.129089 2.142380 2.590010 3.950091 7.339664 12 H 2.564203 2.572983 2.080634 1.096048 4.240922 13 H 3.347161 2.767086 2.072396 1.099280 4.223316 14 H 4.737864 3.961426 2.607743 2.144503 2.793510 15 H 4.238651 3.846538 2.634735 2.140988 2.795930 16 H 5.142724 5.037677 4.096819 2.766965 2.162240 17 H 5.559100 5.124516 4.078759 2.768924 2.162003 18 H 7.413872 7.077991 5.891939 4.717121 1.095644 19 H 6.690866 6.363726 5.126358 4.233690 1.096630 20 H 7.017617 6.432432 5.110989 4.234501 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534458 0.000000 8 C 6.027306 4.727730 0.000000 9 H 6.946630 5.687213 1.090890 0.000000 10 H 5.941610 4.771715 1.096224 1.790414 0.000000 11 H 6.273032 4.848521 1.095248 1.792852 1.760963 12 H 2.819894 2.173210 3.962912 4.638030 4.149747 13 H 2.795497 2.170963 3.622830 4.481522 3.341589 14 H 2.170595 1.098047 4.716936 5.763727 4.644753 15 H 2.171709 1.097652 5.000360 5.904129 5.264980 16 H 1.098957 2.164130 6.310550 7.123299 6.315902 17 H 1.099291 2.164948 6.087672 7.006198 5.808873 18 H 2.183038 3.507358 8.159944 9.107437 8.038093 19 H 2.182253 2.820825 7.492763 8.434869 7.581397 20 H 2.182648 2.820786 7.303834 8.334690 7.160685 11 12 13 14 15 11 H 0.000000 12 H 4.505741 0.000000 13 H 4.154818 1.781570 0.000000 14 H 4.660403 3.067293 2.511350 0.000000 15 H 5.000292 2.494239 3.064982 1.761392 0.000000 16 H 6.673921 2.598593 3.114546 3.074663 2.522358 17 H 6.422793 3.150623 2.571864 2.522393 3.075992 18 H 8.317017 4.927204 4.902605 3.799394 3.801848 19 H 7.497406 4.454916 4.784519 3.154743 2.617066 20 H 7.272091 4.800005 4.447629 2.614154 3.156730 16 17 18 19 20 16 H 0.000000 17 H 1.757283 0.000000 18 H 2.502468 2.501629 0.000000 19 H 2.527347 3.081851 1.770695 0.000000 20 H 3.082240 2.527953 1.770832 1.769771 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7868435 0.6960860 0.6618301 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2263258179 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008842 -0.009007 -0.012874 Rot= 0.999985 0.005151 0.000634 0.001704 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322253848 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001159228 0.008157731 -0.001355802 2 6 -0.000857026 -0.012119522 0.005157604 3 8 -0.000853601 0.008731369 -0.010958970 4 6 0.000631085 -0.003363052 0.007034937 5 6 -0.000000276 0.000002052 -0.000004880 6 6 -0.000012149 -0.000006952 0.000012164 7 6 -0.000085217 -0.000060115 -0.000104420 8 6 0.000092818 -0.001075957 0.000253638 9 1 0.000042068 -0.000097577 0.000082956 10 1 0.000106771 0.000004007 0.000254438 11 1 -0.000137313 0.000005228 -0.000159109 12 1 -0.000030748 0.000000319 -0.000218542 13 1 -0.000140635 -0.000122774 -0.000002279 14 1 0.000054303 -0.000026872 0.000006534 15 1 0.000041412 -0.000019647 0.000005394 16 1 -0.000006900 0.000000412 -0.000011815 17 1 -0.000006140 -0.000007692 0.000006241 18 1 0.000000519 -0.000003126 -0.000000480 19 1 0.000000814 0.000001754 -0.000001896 20 1 0.000000987 0.000000414 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012119522 RMS 0.002897393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010743987 RMS 0.001453031 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00137 0.00205 0.00231 0.00252 0.00307 Eigenvalues --- 0.03538 0.03903 0.03996 0.04149 0.04616 Eigenvalues --- 0.05142 0.05427 0.05477 0.05767 0.06168 Eigenvalues --- 0.06536 0.07788 0.08236 0.10725 0.11053 Eigenvalues --- 0.12817 0.13696 0.14049 0.14368 0.14557 Eigenvalues --- 0.15025 0.15431 0.16662 0.17250 0.17527 Eigenvalues --- 0.20541 0.21272 0.24167 0.25538 0.28569 Eigenvalues --- 0.29613 0.31059 0.32997 0.33771 0.34064 Eigenvalues --- 0.34210 0.34556 0.34622 0.34796 0.34853 Eigenvalues --- 0.34869 0.34984 0.35114 0.35373 0.35605 Eigenvalues --- 0.36549 0.42472 0.897951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.66629782D-05 EMin= 1.36726310D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01494896 RMS(Int)= 0.00015976 Iteration 2 RMS(Cart)= 0.00023374 RMS(Int)= 0.00001817 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001817 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28146 0.00031 0.00000 0.00073 0.00073 2.28219 R2 2.59251 -0.00081 0.00000 -0.00288 -0.00288 2.58963 R3 2.85302 -0.00031 0.00000 0.00000 0.00000 2.85303 R4 2.72671 -0.00004 0.00000 0.00102 0.00102 2.72773 R5 2.87443 0.00005 0.00000 -0.00023 -0.00023 2.87420 R6 2.07123 -0.00020 0.00000 -0.00067 -0.00067 2.07056 R7 2.07734 -0.00009 0.00000 -0.00043 -0.00043 2.07690 R8 2.89522 0.00000 0.00000 -0.00005 -0.00005 2.89518 R9 2.07047 -0.00000 0.00000 -0.00001 -0.00001 2.07045 R10 2.07233 -0.00000 0.00000 -0.00008 -0.00008 2.07225 R11 2.07255 -0.00000 0.00000 0.00001 0.00001 2.07255 R12 2.89970 -0.00002 0.00000 0.00022 0.00022 2.89993 R13 2.07673 -0.00001 0.00000 -0.00002 -0.00002 2.07671 R14 2.07736 -0.00001 0.00000 -0.00004 -0.00004 2.07732 R15 2.07501 0.00001 0.00000 0.00005 0.00005 2.07506 R16 2.07426 0.00002 0.00000 0.00008 0.00008 2.07435 R17 2.06148 -0.00003 0.00000 -0.00004 -0.00004 2.06144 R18 2.07156 -0.00015 0.00000 -0.00016 -0.00016 2.07140 R19 2.06972 0.00004 0.00000 -0.00018 -0.00018 2.06954 A1 2.14665 0.00092 0.00000 0.00395 0.00386 2.15050 A2 2.18787 0.00002 0.00000 -0.00271 -0.00279 2.18508 A3 1.94493 -0.00067 0.00000 -0.00327 -0.00336 1.94157 A4 2.03531 -0.00015 0.00000 0.00154 0.00154 2.03685 A5 1.89253 -0.00005 0.00000 0.00050 0.00050 1.89304 A6 1.90775 0.00001 0.00000 -0.00051 -0.00052 1.90723 A7 1.89296 -0.00012 0.00000 -0.00240 -0.00240 1.89056 A8 1.94146 0.00010 0.00000 0.00113 0.00113 1.94260 A9 1.93492 0.00010 0.00000 0.00066 0.00066 1.93558 A10 1.89352 -0.00005 0.00000 0.00049 0.00049 1.89401 A11 1.94204 0.00000 0.00000 0.00010 0.00010 1.94214 A12 1.93991 0.00000 0.00000 -0.00021 -0.00021 1.93970 A13 1.94034 0.00000 0.00000 -0.00003 -0.00003 1.94031 A14 1.88047 -0.00000 0.00000 0.00004 0.00004 1.88051 A15 1.88054 -0.00000 0.00000 0.00005 0.00005 1.88059 A16 1.87767 -0.00000 0.00000 0.00007 0.00007 1.87774 A17 1.96827 0.00001 0.00000 -0.00005 -0.00005 1.96822 A18 1.90995 0.00000 0.00000 0.00022 0.00022 1.91016 A19 1.90929 0.00000 0.00000 -0.00006 -0.00006 1.90922 A20 1.90969 -0.00001 0.00000 -0.00005 -0.00005 1.90963 A21 1.91046 -0.00001 0.00000 -0.00001 -0.00001 1.91045 A22 1.85260 -0.00000 0.00000 -0.00004 -0.00004 1.85255 A23 1.96275 -0.00007 0.00000 -0.00020 -0.00020 1.96255 A24 1.89986 0.00006 0.00000 0.00066 0.00066 1.90053 A25 1.89550 0.00004 0.00000 0.00061 0.00061 1.89611 A26 1.91944 -0.00001 0.00000 -0.00048 -0.00048 1.91897 A27 1.92138 -0.00000 0.00000 -0.00037 -0.00037 1.92101 A28 1.86194 -0.00002 0.00000 -0.00021 -0.00021 1.86173 A29 1.92408 -0.00012 0.00000 -0.00084 -0.00084 1.92324 A30 1.91794 -0.00037 0.00000 -0.00044 -0.00044 1.91750 A31 1.91336 0.00039 0.00000 0.00108 0.00108 1.91444 A32 1.91800 0.00018 0.00000 -0.00051 -0.00051 1.91749 A33 1.92317 -0.00010 0.00000 0.00019 0.00019 1.92336 A34 1.86648 0.00003 0.00000 0.00056 0.00056 1.86704 D1 -0.94248 0.01074 0.00000 0.00000 0.00000 -0.94248 D2 2.28750 0.00761 0.00000 0.02397 0.02403 2.31153 D3 -0.03492 -0.00163 0.00000 0.00104 0.00102 -0.03390 D4 2.08167 -0.00173 0.00000 -0.00043 -0.00045 2.08122 D5 -2.15495 -0.00169 0.00000 0.00064 0.00062 -2.15434 D6 3.01577 0.00165 0.00000 -0.02320 -0.02318 2.99259 D7 -1.15083 0.00155 0.00000 -0.02467 -0.02465 -1.17548 D8 0.89573 0.00160 0.00000 -0.02360 -0.02358 0.87215 D9 2.89586 0.00001 0.00000 -0.01833 -0.01833 2.87754 D10 0.77664 -0.00008 0.00000 -0.01971 -0.01971 0.75693 D11 -1.28481 0.00004 0.00000 -0.01863 -0.01863 -1.30344 D12 3.10819 -0.00005 0.00000 -0.00155 -0.00155 3.10663 D13 0.97671 -0.00004 0.00000 -0.00129 -0.00129 0.97542 D14 -1.04412 -0.00007 0.00000 -0.00173 -0.00173 -1.04585 D15 -1.07665 -0.00001 0.00000 -0.00117 -0.00117 -1.07782 D16 3.07506 0.00000 0.00000 -0.00090 -0.00090 3.07416 D17 1.05423 -0.00003 0.00000 -0.00134 -0.00134 1.05288 D18 1.03195 0.00007 0.00000 0.00067 0.00067 1.03262 D19 -1.09953 0.00008 0.00000 0.00094 0.00094 -1.09859 D20 -3.12036 0.00005 0.00000 0.00050 0.00050 -3.11986 D21 3.14126 -0.00000 0.00000 0.00011 0.00011 3.14137 D22 -1.01202 -0.00000 0.00000 0.00017 0.00017 -1.01185 D23 1.01083 0.00000 0.00000 0.00020 0.00020 1.01104 D24 -1.04609 -0.00000 0.00000 0.00008 0.00008 -1.04601 D25 1.08381 -0.00000 0.00000 0.00014 0.00014 1.08395 D26 3.10666 0.00000 0.00000 0.00017 0.00017 3.10684 D27 1.04505 -0.00000 0.00000 0.00001 0.00001 1.04506 D28 -3.10823 -0.00000 0.00000 0.00006 0.00006 -3.10816 D29 -1.08538 0.00000 0.00000 0.00010 0.00010 -1.08527 D30 3.14047 -0.00001 0.00000 -0.00051 -0.00051 3.13996 D31 -1.02237 0.00002 0.00000 -0.00013 -0.00013 -1.02250 D32 1.02432 -0.00001 0.00000 -0.00089 -0.00089 1.02343 D33 1.01041 -0.00001 0.00000 -0.00072 -0.00072 1.00969 D34 3.13077 0.00001 0.00000 -0.00034 -0.00034 3.13043 D35 -1.10573 -0.00002 0.00000 -0.00110 -0.00110 -1.10683 D36 -1.01295 -0.00000 0.00000 -0.00063 -0.00063 -1.01359 D37 1.10740 0.00002 0.00000 -0.00025 -0.00025 1.10714 D38 -3.12910 -0.00001 0.00000 -0.00102 -0.00102 -3.13011 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.066170 0.001800 NO RMS Displacement 0.014955 0.001200 NO Predicted change in Energy=-3.918785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.328641 0.090917 3.031113 2 6 0 0.037310 -0.175246 1.911411 3 8 0 1.327037 -0.523530 1.606075 4 6 0 2.362633 0.389045 2.028330 5 6 0 6.229287 -0.138460 2.249205 6 6 0 4.877495 0.578156 2.328783 7 6 0 3.700845 -0.328940 1.944605 8 6 0 -0.867927 -0.323784 0.712309 9 1 0 -1.909409 -0.189700 1.007829 10 1 0 -0.599238 0.415516 -0.051081 11 1 0 -0.726501 -1.312673 0.263472 12 1 0 2.154273 0.724755 3.050302 13 1 0 2.344661 1.263710 1.363085 14 1 0 3.837796 -0.707737 0.923076 15 1 0 3.670355 -1.205863 2.604162 16 1 0 4.725932 0.961230 3.347588 17 1 0 4.891659 1.458251 1.670283 18 1 0 7.050963 0.530609 2.527799 19 1 0 6.258896 -1.002843 2.923352 20 1 0 6.424955 -0.503413 1.233636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207682 0.000000 3 O 2.269262 1.370374 0.000000 4 C 2.887457 2.395667 1.443452 0.000000 5 C 6.608360 6.201293 4.959230 3.908716 0.000000 6 C 5.275844 4.916219 3.787054 2.539797 1.532062 7 C 4.194466 3.666908 2.405709 1.520962 2.553837 8 C 2.416539 1.509756 2.378357 3.560415 7.264079 9 H 2.582876 2.146249 3.308160 4.430204 8.232983 10 H 3.111030 2.146059 2.708968 3.619024 7.226823 11 H 3.128609 2.143094 2.577275 3.943770 7.328363 12 H 2.562612 2.566828 2.080463 1.095692 4.241773 13 H 3.362187 2.774008 2.070949 1.099051 4.223933 14 H 4.737179 3.962832 2.608511 2.144906 2.793193 15 H 4.225624 3.839413 2.636835 2.141367 2.795260 16 H 5.138707 5.033623 4.097545 2.766409 2.162369 17 H 5.565338 5.127490 4.078984 2.769002 2.161918 18 H 7.409805 7.075980 5.892718 4.716985 1.095637 19 H 6.678591 6.357442 5.127202 4.233117 1.096589 20 H 7.013930 6.431880 5.111545 4.234440 1.096749 6 7 8 9 10 6 C 0.000000 7 C 1.534575 0.000000 8 C 6.036254 4.732046 0.000000 9 H 6.956766 5.689630 1.090869 0.000000 10 H 5.973677 4.798719 1.096140 1.790007 0.000000 11 H 6.264624 4.836872 1.095152 1.792877 1.761186 12 H 2.820997 2.173643 3.962239 4.639120 4.158850 13 H 2.796034 2.171160 3.642028 4.509514 3.374292 14 H 2.170371 1.098073 4.726062 5.771127 4.679525 15 H 2.171577 1.097697 4.995315 5.891912 5.282861 16 H 1.098945 2.164186 6.315633 7.129296 6.340836 17 H 1.099268 2.165027 6.104604 7.029161 5.848106 18 H 2.183078 3.507454 8.169138 9.116876 8.073999 19 H 2.182049 2.820588 7.492759 8.429213 7.608745 20 H 2.182607 2.820761 7.313698 8.343323 7.199599 11 12 13 14 15 11 H 0.000000 12 H 4.496264 0.000000 13 H 4.156793 1.781410 0.000000 14 H 4.651217 3.067796 2.511904 0.000000 15 H 4.982226 2.494962 3.065375 1.761310 0.000000 16 H 6.664190 2.599563 3.114514 3.074491 2.522542 17 H 6.420347 3.152103 2.572822 2.521994 3.075909 18 H 8.307455 4.928314 4.903394 3.799090 3.801273 19 H 7.481091 4.455182 4.784656 3.154349 2.616036 20 H 7.262193 4.800771 4.448402 2.613732 3.155883 16 17 18 19 20 16 H 0.000000 17 H 1.757227 0.000000 18 H 2.502651 2.501689 0.000000 19 H 2.527358 3.081640 1.770680 0.000000 20 H 3.082313 2.527802 1.770860 1.769787 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8010239 0.6957394 0.6615157 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2124361867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002389 0.011479 -0.004266 Rot= 0.999999 -0.001003 0.000054 0.000041 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.322293288 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002059402 0.009323309 -0.001561705 2 6 -0.002715292 -0.015539942 0.005448487 3 8 0.000199507 0.009914505 -0.010531946 4 6 0.000465294 -0.003640693 0.006634650 5 6 -0.000017941 0.000005771 0.000002076 6 6 -0.000036324 -0.000000766 -0.000015645 7 6 0.000100636 -0.000032567 -0.000021078 8 6 -0.000067145 -0.000026603 0.000006158 9 1 0.000009830 0.000003397 0.000010962 10 1 0.000000162 0.000003039 -0.000003119 11 1 0.000005340 0.000013159 -0.000000914 12 1 0.000014524 -0.000002184 -0.000003001 13 1 0.000004852 -0.000013651 0.000007255 14 1 -0.000022816 0.000002143 0.000005345 15 1 -0.000015390 0.000018085 0.000006514 16 1 0.000010522 -0.000008277 0.000002205 17 1 -0.000019102 0.000004794 -0.000002891 18 1 -0.000001013 0.000000681 -0.000001930 19 1 0.000021704 -0.000024930 0.000009050 20 1 0.000003251 0.000000731 0.000009527 ------------------------------------------------------------------- Cartesian Forces: Max 0.015539942 RMS 0.003263241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011504800 RMS 0.001529288 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-05 DEPred=-3.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 1.1852D+00 1.7564D-01 Trust test= 1.01D+00 RLast= 5.85D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00205 0.00231 0.00252 0.00308 Eigenvalues --- 0.03537 0.03907 0.03996 0.04148 0.04615 Eigenvalues --- 0.05137 0.05428 0.05477 0.05764 0.06166 Eigenvalues --- 0.06536 0.07795 0.08235 0.10724 0.11076 Eigenvalues --- 0.12814 0.13691 0.14047 0.14370 0.14562 Eigenvalues --- 0.15026 0.15446 0.16657 0.17249 0.17527 Eigenvalues --- 0.20542 0.21235 0.24194 0.25488 0.28572 Eigenvalues --- 0.29612 0.31061 0.32996 0.33764 0.34061 Eigenvalues --- 0.34213 0.34560 0.34626 0.34797 0.34848 Eigenvalues --- 0.34871 0.34982 0.35112 0.35370 0.35611 Eigenvalues --- 0.36557 0.42338 0.898111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.85934848D-07 EMin= 1.36340281D-03 Quartic linear search produced a step of 0.01729. Iteration 1 RMS(Cart)= 0.00092883 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28219 -0.00002 0.00001 -0.00000 0.00001 2.28220 R2 2.58963 -0.00005 -0.00005 -0.00017 -0.00022 2.58941 R3 2.85303 0.00002 0.00000 0.00017 0.00017 2.85320 R4 2.72773 -0.00003 0.00002 -0.00000 0.00002 2.72775 R5 2.87420 0.00004 -0.00000 0.00015 0.00014 2.87434 R6 2.07056 -0.00001 -0.00001 -0.00002 -0.00003 2.07053 R7 2.07690 -0.00002 -0.00001 -0.00004 -0.00005 2.07685 R8 2.89518 0.00001 -0.00000 0.00004 0.00004 2.89521 R9 2.07045 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 R10 2.07225 0.00003 -0.00000 0.00008 0.00008 2.07233 R11 2.07255 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R12 2.89993 -0.00004 0.00000 -0.00015 -0.00014 2.89978 R13 2.07671 -0.00000 -0.00000 -0.00001 -0.00001 2.07670 R14 2.07732 0.00001 -0.00000 0.00002 0.00002 2.07733 R15 2.07506 -0.00001 0.00000 -0.00003 -0.00003 2.07503 R16 2.07435 -0.00001 0.00000 -0.00003 -0.00003 2.07432 R17 2.06144 -0.00001 -0.00000 -0.00003 -0.00003 2.06142 R18 2.07140 0.00000 -0.00000 0.00002 0.00001 2.07142 R19 2.06954 -0.00001 -0.00000 -0.00002 -0.00002 2.06952 A1 2.15050 -0.00025 0.00007 0.00038 0.00045 2.15095 A2 2.18508 0.00057 -0.00005 -0.00065 -0.00070 2.18438 A3 1.94157 0.00016 -0.00006 0.00028 0.00022 1.94179 A4 2.03685 -0.00008 0.00003 -0.00044 -0.00041 2.03644 A5 1.89304 -0.00004 0.00001 -0.00019 -0.00018 1.89285 A6 1.90723 0.00003 -0.00001 0.00014 0.00013 1.90736 A7 1.89056 0.00001 -0.00004 0.00006 0.00001 1.89058 A8 1.94260 -0.00000 0.00002 -0.00004 -0.00002 1.94258 A9 1.93558 0.00001 0.00001 0.00000 0.00002 1.93560 A10 1.89401 0.00000 0.00001 0.00004 0.00005 1.89406 A11 1.94214 -0.00001 0.00000 -0.00007 -0.00007 1.94206 A12 1.93970 0.00003 -0.00000 0.00024 0.00024 1.93994 A13 1.94031 0.00000 -0.00000 0.00001 0.00001 1.94032 A14 1.88051 -0.00001 0.00000 -0.00005 -0.00005 1.88046 A15 1.88059 -0.00000 0.00000 -0.00007 -0.00007 1.88052 A16 1.87774 -0.00002 0.00000 -0.00007 -0.00007 1.87768 A17 1.96822 0.00001 -0.00000 0.00009 0.00009 1.96832 A18 1.91016 -0.00002 0.00000 -0.00014 -0.00014 1.91003 A19 1.90922 0.00001 -0.00000 0.00014 0.00014 1.90937 A20 1.90963 0.00000 -0.00000 -0.00000 -0.00000 1.90963 A21 1.91045 -0.00002 -0.00000 -0.00011 -0.00011 1.91035 A22 1.85255 0.00000 -0.00000 0.00001 0.00001 1.85256 A23 1.96255 -0.00002 -0.00000 -0.00009 -0.00010 1.96245 A24 1.90053 -0.00001 0.00001 -0.00016 -0.00015 1.90038 A25 1.89611 -0.00000 0.00001 -0.00016 -0.00015 1.89596 A26 1.91897 0.00002 -0.00001 0.00026 0.00025 1.91922 A27 1.92101 0.00001 -0.00001 0.00004 0.00003 1.92104 A28 1.86173 0.00000 -0.00000 0.00012 0.00011 1.86185 A29 1.92324 -0.00002 -0.00001 -0.00023 -0.00024 1.92300 A30 1.91750 0.00000 -0.00001 0.00014 0.00014 1.91764 A31 1.91444 0.00000 0.00002 0.00004 0.00006 1.91450 A32 1.91749 0.00001 -0.00001 0.00006 0.00005 1.91754 A33 1.92336 0.00001 0.00000 0.00006 0.00006 1.92342 A34 1.86704 -0.00000 0.00001 -0.00006 -0.00005 1.86699 D1 -0.94248 0.01150 0.00000 0.00000 0.00000 -0.94248 D2 2.31153 0.00702 0.00042 -0.00007 0.00035 2.31188 D3 -0.03390 -0.00227 0.00002 0.00063 0.00065 -0.03325 D4 2.08122 -0.00227 -0.00001 0.00065 0.00064 2.08186 D5 -2.15434 -0.00227 0.00001 0.00068 0.00069 -2.15364 D6 2.99259 0.00226 -0.00040 0.00079 0.00039 2.99298 D7 -1.17548 0.00226 -0.00043 0.00080 0.00038 -1.17510 D8 0.87215 0.00226 -0.00041 0.00084 0.00043 0.87258 D9 2.87754 -0.00000 -0.00032 0.00136 0.00104 2.87858 D10 0.75693 0.00001 -0.00034 0.00144 0.00110 0.75804 D11 -1.30344 -0.00001 -0.00032 0.00129 0.00096 -1.30248 D12 3.10663 -0.00000 -0.00003 -0.00044 -0.00047 3.10616 D13 0.97542 -0.00001 -0.00002 -0.00059 -0.00062 0.97480 D14 -1.04585 -0.00001 -0.00003 -0.00056 -0.00059 -1.04644 D15 -1.07782 0.00000 -0.00002 -0.00042 -0.00044 -1.07826 D16 3.07416 -0.00001 -0.00002 -0.00057 -0.00059 3.07357 D17 1.05288 -0.00000 -0.00002 -0.00054 -0.00057 1.05232 D18 1.03262 0.00001 0.00001 -0.00039 -0.00038 1.03224 D19 -1.09859 -0.00000 0.00002 -0.00055 -0.00053 -1.09912 D20 -3.11986 0.00000 0.00001 -0.00051 -0.00051 -3.12037 D21 3.14137 -0.00001 0.00000 -0.00021 -0.00020 3.14117 D22 -1.01185 -0.00000 0.00000 -0.00025 -0.00024 -1.01210 D23 1.01104 -0.00000 0.00000 -0.00024 -0.00023 1.01080 D24 -1.04601 -0.00000 0.00000 -0.00016 -0.00016 -1.04617 D25 1.08395 -0.00000 0.00000 -0.00020 -0.00020 1.08375 D26 3.10684 0.00000 0.00000 -0.00019 -0.00019 3.10665 D27 1.04506 0.00000 0.00000 -0.00008 -0.00008 1.04498 D28 -3.10816 0.00000 0.00000 -0.00012 -0.00012 -3.10828 D29 -1.08527 0.00001 0.00000 -0.00011 -0.00011 -1.08538 D30 3.13996 -0.00001 -0.00001 0.00054 0.00054 3.14049 D31 -1.02250 -0.00001 -0.00000 0.00046 0.00046 -1.02204 D32 1.02343 0.00001 -0.00002 0.00078 0.00076 1.02420 D33 1.00969 0.00000 -0.00001 0.00067 0.00065 1.01035 D34 3.13043 -0.00001 -0.00001 0.00058 0.00057 3.13100 D35 -1.10683 0.00001 -0.00002 0.00090 0.00088 -1.10595 D36 -1.01359 0.00001 -0.00001 0.00072 0.00070 -1.01288 D37 1.10714 -0.00000 -0.00000 0.00063 0.00062 1.10777 D38 -3.13011 0.00002 -0.00002 0.00095 0.00093 -3.12918 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-1.442445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.329386 0.092171 3.030291 2 6 0 0.037493 -0.174779 1.911073 3 8 0 1.327085 -0.523828 1.606570 4 6 0 2.362527 0.388780 2.029166 5 6 0 6.229373 -0.138191 2.248524 6 6 0 4.877372 0.577970 2.329010 7 6 0 3.700793 -0.329233 1.945171 8 6 0 -0.867622 -0.323774 0.711820 9 1 0 -1.908980 -0.188536 1.007201 10 1 0 -0.598270 0.414528 -0.052314 11 1 0 -0.726948 -1.313205 0.263967 12 1 0 2.154220 0.724155 3.051243 13 1 0 2.344512 1.263603 1.364174 14 1 0 3.837291 -0.708166 0.923649 15 1 0 3.670362 -1.205991 2.604928 16 1 0 4.726312 0.960574 3.348063 17 1 0 4.890784 1.458338 1.670844 18 1 0 7.050938 0.531173 2.526735 19 1 0 6.259904 -1.002768 2.922445 20 1 0 6.424624 -0.502821 1.232773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207688 0.000000 3 O 2.269434 1.370257 0.000000 4 C 2.887321 2.395272 1.443461 0.000000 5 C 6.609201 6.201176 4.959158 3.908748 0.000000 6 C 5.276185 4.915865 3.786874 2.539714 1.532081 7 C 4.194927 3.666713 2.405620 1.521037 2.553867 8 C 2.416199 1.509848 2.378516 3.560476 7.263830 9 H 2.582016 2.146143 3.308138 4.429839 8.232630 10 H 3.111055 2.146244 2.709133 3.619328 7.226068 11 H 3.128207 2.143208 2.577741 3.944303 7.328678 12 H 2.562839 2.566828 2.080551 1.095677 4.242035 13 H 3.361239 2.773153 2.070947 1.099024 4.223653 14 H 4.737054 3.962067 2.607968 2.144851 2.793246 15 H 4.226600 3.839606 2.636856 2.141315 2.795667 16 H 5.139571 5.033786 4.097682 2.766572 2.162281 17 H 5.564592 5.126326 4.078365 2.768471 2.162045 18 H 7.410498 7.075721 5.892557 4.716890 1.095637 19 H 6.680514 6.358211 5.127730 4.233663 1.096629 20 H 7.014395 6.431419 5.111269 4.234363 1.096736 6 7 8 9 10 6 C 0.000000 7 C 1.534499 0.000000 8 C 6.036008 4.731976 0.000000 9 H 6.956240 5.689388 1.090855 0.000000 10 H 5.973279 4.798444 1.096148 1.790033 0.000000 11 H 6.264929 4.837306 1.095142 1.792896 1.761151 12 H 2.821089 2.173685 3.962648 4.639042 4.159824 13 H 2.795779 2.171217 3.641858 4.508695 3.374512 14 H 2.170473 1.098057 4.725339 5.770323 4.678370 15 H 2.171525 1.097683 4.995544 5.892114 5.282824 16 H 1.098942 2.164117 6.315966 7.129319 6.341286 17 H 1.099277 2.164889 6.103678 7.027759 5.847095 18 H 2.183043 3.507419 8.168748 9.116309 8.073133 19 H 2.182269 2.820951 7.493298 8.429816 7.608710 20 H 2.182621 2.820797 7.313022 8.342578 7.198195 11 12 13 14 15 11 H 0.000000 12 H 4.496762 0.000000 13 H 4.157434 1.781408 0.000000 14 H 4.651185 3.067723 2.512036 0.000000 15 H 4.982763 2.494663 3.065329 1.761361 0.000000 16 H 6.664815 2.599933 3.114581 3.074547 2.522159 17 H 6.420254 3.151714 2.572056 2.522279 3.075807 18 H 8.307669 4.928508 4.902902 3.799128 3.801598 19 H 7.481976 4.455950 4.784866 3.154525 2.616839 20 H 7.262250 4.800901 4.448015 2.613812 3.156456 16 17 18 19 20 16 H 0.000000 17 H 1.757237 0.000000 18 H 2.502569 2.501689 0.000000 19 H 2.527404 3.081889 1.770678 0.000000 20 H 3.082246 2.527987 1.770805 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8019578 0.6957364 0.6614988 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2152082270 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000156 -0.000416 -0.000361 Rot= 1.000000 0.000129 0.000034 0.000040 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322293433 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002169167 0.009331707 -0.001517649 2 6 -0.002947608 -0.015581613 0.005377358 3 8 0.000219341 0.009955764 -0.010476910 4 6 0.000543390 -0.003687377 0.006620472 5 6 -0.000002630 0.000005916 -0.000002972 6 6 -0.000007901 -0.000007159 -0.000001296 7 6 0.000024948 -0.000010734 0.000002511 8 6 -0.000006831 -0.000007463 -0.000000735 9 1 0.000002206 -0.000001682 0.000001602 10 1 -0.000000894 0.000002665 0.000001713 11 1 0.000004040 0.000001073 -0.000001621 12 1 0.000001216 -0.000000548 -0.000001875 13 1 0.000003937 -0.000002073 0.000000406 14 1 -0.000002413 0.000002221 0.000000807 15 1 -0.000005472 0.000000852 -0.000001560 16 1 -0.000000198 -0.000000209 0.000000432 17 1 0.000004503 -0.000001482 -0.000000434 18 1 0.000001204 0.000000492 0.000001476 19 1 -0.000001782 0.000001508 -0.000000706 20 1 0.000001777 -0.000001857 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.015581613 RMS 0.003268881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011523140 RMS 0.001531341 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-07 DEPred=-1.44D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.71D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00137 0.00204 0.00231 0.00254 0.00305 Eigenvalues --- 0.03542 0.03883 0.03995 0.04146 0.04605 Eigenvalues --- 0.05137 0.05426 0.05489 0.05766 0.06163 Eigenvalues --- 0.06542 0.07645 0.08245 0.10716 0.11064 Eigenvalues --- 0.12862 0.13686 0.14033 0.14338 0.14564 Eigenvalues --- 0.15029 0.15436 0.16746 0.17340 0.17710 Eigenvalues --- 0.20630 0.21220 0.24248 0.25382 0.28242 Eigenvalues --- 0.29660 0.31039 0.33129 0.33768 0.34022 Eigenvalues --- 0.34216 0.34572 0.34619 0.34798 0.34841 Eigenvalues --- 0.34874 0.35004 0.35162 0.35422 0.35603 Eigenvalues --- 0.36607 0.42355 0.897751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.71943982D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.11163 0.88837 Iteration 1 RMS(Cart)= 0.00149729 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28220 -0.00000 -0.00001 0.00001 0.00000 2.28220 R2 2.58941 -0.00000 0.00020 -0.00021 -0.00001 2.58940 R3 2.85320 0.00000 -0.00015 0.00016 0.00001 2.85320 R4 2.72775 0.00000 -0.00001 0.00001 -0.00001 2.72774 R5 2.87434 0.00002 -0.00013 0.00019 0.00006 2.87440 R6 2.07053 -0.00000 0.00002 -0.00003 -0.00001 2.07052 R7 2.07685 -0.00000 0.00004 -0.00005 -0.00001 2.07685 R8 2.89521 -0.00000 -0.00003 0.00002 -0.00001 2.89520 R9 2.07045 0.00000 0.00000 0.00000 0.00000 2.07046 R10 2.07233 -0.00000 -0.00007 0.00006 -0.00000 2.07232 R11 2.07253 0.00000 0.00002 -0.00002 0.00000 2.07253 R12 2.89978 -0.00001 0.00013 -0.00015 -0.00003 2.89976 R13 2.07670 0.00000 0.00000 -0.00000 0.00000 2.07670 R14 2.07733 -0.00000 -0.00001 0.00001 -0.00000 2.07733 R15 2.07503 -0.00000 0.00003 -0.00003 -0.00000 2.07502 R16 2.07432 -0.00000 0.00002 -0.00003 -0.00001 2.07431 R17 2.06142 -0.00000 0.00002 -0.00003 -0.00000 2.06141 R18 2.07142 0.00000 -0.00001 0.00004 0.00003 2.07144 R19 2.06952 0.00000 0.00002 -0.00004 -0.00003 2.06949 A1 2.15095 -0.00037 -0.00040 0.00039 -0.00000 2.15095 A2 2.18438 0.00071 0.00062 -0.00062 -0.00001 2.18437 A3 1.94179 0.00015 -0.00019 0.00019 -0.00000 1.94178 A4 2.03644 0.00001 0.00037 -0.00023 0.00013 2.03657 A5 1.89285 -0.00001 0.00016 -0.00015 0.00002 1.89287 A6 1.90736 0.00000 -0.00011 0.00011 -0.00000 1.90735 A7 1.89058 0.00000 -0.00001 -0.00002 -0.00003 1.89055 A8 1.94258 0.00000 0.00002 -0.00004 -0.00003 1.94255 A9 1.93560 -0.00000 -0.00001 -0.00000 -0.00002 1.93558 A10 1.89406 0.00000 -0.00004 0.00010 0.00006 1.89412 A11 1.94206 0.00000 0.00006 -0.00007 -0.00000 1.94206 A12 1.93994 -0.00000 -0.00021 0.00019 -0.00003 1.93991 A13 1.94032 0.00000 -0.00001 0.00004 0.00003 1.94035 A14 1.88046 0.00000 0.00005 -0.00005 -0.00000 1.88045 A15 1.88052 -0.00000 0.00006 -0.00005 0.00001 1.88053 A16 1.87768 -0.00000 0.00006 -0.00006 -0.00000 1.87767 A17 1.96832 0.00001 -0.00008 0.00012 0.00004 1.96835 A18 1.91003 -0.00000 0.00012 -0.00014 -0.00001 1.91001 A19 1.90937 -0.00001 -0.00013 0.00009 -0.00004 1.90933 A20 1.90963 -0.00000 0.00000 -0.00000 0.00000 1.90963 A21 1.91035 0.00000 0.00009 -0.00008 0.00001 1.91036 A22 1.85256 0.00000 -0.00001 0.00001 0.00000 1.85257 A23 1.96245 -0.00000 0.00009 -0.00010 -0.00001 1.96244 A24 1.90038 0.00000 0.00013 -0.00016 -0.00003 1.90035 A25 1.89596 -0.00000 0.00013 -0.00016 -0.00004 1.89593 A26 1.91922 0.00000 -0.00022 0.00023 0.00001 1.91922 A27 1.92104 0.00001 -0.00003 0.00009 0.00006 1.92110 A28 1.86185 -0.00000 -0.00010 0.00012 0.00002 1.86186 A29 1.92300 -0.00000 0.00022 -0.00023 -0.00001 1.92299 A30 1.91764 -0.00000 -0.00012 0.00001 -0.00011 1.91753 A31 1.91450 -0.00000 -0.00005 0.00013 0.00008 1.91458 A32 1.91754 0.00000 -0.00004 -0.00007 -0.00012 1.91742 A33 1.92342 0.00000 -0.00005 0.00019 0.00013 1.92356 A34 1.86699 0.00000 0.00005 -0.00003 0.00002 1.86701 D1 -0.94248 0.01152 -0.00000 0.00000 0.00000 -0.94248 D2 2.31188 0.00700 -0.00031 0.00043 0.00011 2.31199 D3 -0.03325 -0.00227 -0.00058 -0.00119 -0.00177 -0.03502 D4 2.08186 -0.00227 -0.00057 -0.00142 -0.00199 2.07987 D5 -2.15364 -0.00227 -0.00062 -0.00137 -0.00198 -2.15562 D6 2.99298 0.00227 -0.00034 -0.00154 -0.00188 2.99110 D7 -1.17510 0.00227 -0.00034 -0.00176 -0.00210 -1.17720 D8 0.87258 0.00227 -0.00038 -0.00171 -0.00209 0.87049 D9 2.87858 -0.00000 -0.00093 -0.00103 -0.00195 2.87663 D10 0.75804 -0.00000 -0.00098 -0.00095 -0.00193 0.75611 D11 -1.30248 -0.00001 -0.00086 -0.00112 -0.00198 -1.30446 D12 3.10616 -0.00000 0.00042 -0.00066 -0.00025 3.10592 D13 0.97480 -0.00000 0.00055 -0.00077 -0.00022 0.97458 D14 -1.04644 0.00000 0.00053 -0.00073 -0.00021 -1.04665 D15 -1.07826 -0.00000 0.00039 -0.00065 -0.00026 -1.07852 D16 3.07357 -0.00000 0.00052 -0.00076 -0.00023 3.07333 D17 1.05232 0.00000 0.00050 -0.00072 -0.00022 1.05210 D18 1.03224 -0.00000 0.00034 -0.00055 -0.00021 1.03203 D19 -1.09912 -0.00000 0.00047 -0.00066 -0.00019 -1.09931 D20 -3.12037 0.00000 0.00045 -0.00062 -0.00017 -3.12054 D21 3.14117 0.00000 0.00018 -0.00014 0.00004 3.14121 D22 -1.01210 0.00000 0.00022 -0.00016 0.00006 -1.01204 D23 1.01080 -0.00000 0.00021 -0.00017 0.00004 1.01084 D24 -1.04617 0.00000 0.00014 -0.00012 0.00002 -1.04616 D25 1.08375 0.00000 0.00018 -0.00014 0.00003 1.08378 D26 3.10665 -0.00000 0.00017 -0.00016 0.00001 3.10666 D27 1.04498 -0.00000 0.00007 -0.00005 0.00002 1.04500 D28 -3.10828 0.00000 0.00010 -0.00007 0.00003 -3.10825 D29 -1.08538 -0.00000 0.00009 -0.00009 0.00001 -1.08537 D30 3.14049 0.00000 -0.00048 0.00034 -0.00013 3.14036 D31 -1.02204 -0.00000 -0.00041 0.00023 -0.00017 -1.02221 D32 1.02420 0.00000 -0.00068 0.00056 -0.00012 1.02408 D33 1.01035 -0.00000 -0.00058 0.00044 -0.00014 1.01021 D34 3.13100 -0.00000 -0.00051 0.00033 -0.00018 3.13082 D35 -1.10595 0.00000 -0.00078 0.00066 -0.00013 -1.10607 D36 -1.01288 -0.00000 -0.00063 0.00047 -0.00015 -1.01303 D37 1.10777 -0.00000 -0.00056 0.00036 -0.00019 1.10758 D38 -3.12918 0.00000 -0.00083 0.00069 -0.00014 -3.12932 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005228 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-6.547801D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.328479 0.090323 3.030821 2 6 0 0.037743 -0.175284 1.911068 3 8 0 1.327282 -0.523405 1.605302 4 6 0 2.362719 0.389130 2.028054 5 6 0 6.229403 -0.138433 2.249318 6 6 0 4.877495 0.578017 2.328698 7 6 0 3.700908 -0.329197 1.944960 8 6 0 -0.868166 -0.323602 0.712328 9 1 0 -1.909517 -0.191047 1.008939 10 1 0 -0.601036 0.417010 -0.050369 11 1 0 -0.725836 -1.311710 0.262116 12 1 0 2.154012 0.724898 3.049916 13 1 0 2.345200 1.263687 1.362706 14 1 0 3.837687 -0.708717 0.923695 15 1 0 3.670025 -1.205575 2.605193 16 1 0 4.726059 0.961356 3.347421 17 1 0 4.891403 1.457925 1.669930 18 1 0 7.050954 0.530971 2.527486 19 1 0 6.259443 -1.002556 2.923839 20 1 0 6.425087 -0.503793 1.233910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207689 0.000000 3 O 2.269430 1.370253 0.000000 4 C 2.887451 2.395363 1.443458 0.000000 5 C 6.608244 6.201002 4.959209 3.908776 0.000000 6 C 5.275698 4.915799 3.786878 2.539717 1.532076 7 C 4.194169 3.666554 2.405658 1.521069 2.553881 8 C 2.416197 1.509850 2.378511 3.560581 7.264442 9 H 2.582026 2.146137 3.308016 4.430259 8.233063 10 H 3.110425 2.146179 2.709988 3.620009 7.228553 11 H 3.128788 2.143259 2.576988 3.943421 7.328090 12 H 2.562384 2.566301 2.080542 1.095673 4.242064 13 H 3.362730 2.774113 2.070920 1.099020 4.223630 14 H 4.736601 3.962201 2.607885 2.144857 2.793350 15 H 4.224754 3.838852 2.636965 2.141314 2.795685 16 H 5.138802 5.033425 4.097704 2.766504 2.162269 17 H 5.565027 5.126747 4.078334 2.768541 2.162011 18 H 7.409693 7.075585 5.892585 4.716895 1.095639 19 H 6.678813 6.357644 5.127800 4.233637 1.096626 20 H 7.013738 6.431534 5.111354 4.234479 1.096738 6 7 8 9 10 6 C 0.000000 7 C 1.534486 0.000000 8 C 6.036405 4.732426 0.000000 9 H 6.956777 5.689648 1.090853 0.000000 10 H 5.974963 4.800509 1.096161 1.789969 0.000000 11 H 6.264116 4.836669 1.095128 1.792966 1.761163 12 H 2.821185 2.173691 3.961974 4.638622 4.158949 13 H 2.795675 2.171231 3.642554 4.510435 3.375493 14 H 2.170464 1.098055 4.726315 5.771101 4.681702 15 H 2.171551 1.097680 4.995598 5.891399 5.284577 16 H 1.098944 2.164106 6.315868 7.129333 6.341863 17 H 1.099276 2.164884 6.104382 7.029120 5.848917 18 H 2.183038 3.507425 8.169306 9.116870 8.075350 19 H 2.182243 2.820942 7.493635 8.429548 7.610995 20 H 2.182639 2.820856 7.314100 8.343503 7.201643 11 12 13 14 15 11 H 0.000000 12 H 4.495901 0.000000 13 H 4.156349 1.781439 0.000000 14 H 4.650488 3.067707 2.512096 0.000000 15 H 4.982456 2.494554 3.065321 1.761367 0.000000 16 H 6.664015 2.599970 3.114319 3.074539 2.522241 17 H 6.419205 3.151983 2.572015 2.522205 3.075827 18 H 8.306975 4.928547 4.902826 3.799217 3.801619 19 H 7.481608 4.455844 4.784797 3.154649 2.616837 20 H 7.261737 4.801004 4.448151 2.613975 3.156467 16 17 18 19 20 16 H 0.000000 17 H 1.757240 0.000000 18 H 2.502531 2.501660 0.000000 19 H 2.527378 3.081848 1.770675 0.000000 20 H 3.082253 2.527971 1.770814 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8024781 0.6957271 0.6615256 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2152982257 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000098 0.000726 0.000001 Rot= 1.000000 -0.000201 -0.000020 -0.000052 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.322293501 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002164618 0.009344434 -0.001509176 2 6 -0.002942254 -0.015614573 0.005368509 3 8 0.000211185 0.009978442 -0.010473220 4 6 0.000561078 -0.003705114 0.006615951 5 6 -0.000001261 0.000001400 0.000000081 6 6 -0.000001671 -0.000002331 -0.000000546 7 6 0.000009058 -0.000001328 0.000000109 8 6 0.000000190 0.000002067 -0.000001157 9 1 -0.000000292 -0.000000262 0.000000167 10 1 -0.000000270 0.000000205 0.000000501 11 1 -0.000000017 0.000000214 0.000000231 12 1 0.000000708 -0.000001484 -0.000000596 13 1 0.000000189 -0.000001469 -0.000000726 14 1 -0.000001053 0.000000671 0.000000187 15 1 -0.000001534 0.000000327 -0.000000171 16 1 0.000000209 -0.000000242 0.000000188 17 1 -0.000000057 0.000000238 -0.000000174 18 1 0.000000418 -0.000000273 0.000000097 19 1 0.000000658 -0.000000750 -0.000000072 20 1 0.000000099 -0.000000173 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.015614573 RMS 0.003272843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011531766 RMS 0.001532480 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.78D-08 DEPred=-6.55D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.96D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00126 0.00203 0.00231 0.00253 0.00304 Eigenvalues --- 0.03543 0.03988 0.04004 0.04145 0.04596 Eigenvalues --- 0.05135 0.05426 0.05490 0.05771 0.06182 Eigenvalues --- 0.06542 0.07523 0.08243 0.10708 0.10988 Eigenvalues --- 0.12854 0.13705 0.14038 0.14328 0.14570 Eigenvalues --- 0.15022 0.15471 0.16753 0.17354 0.17729 Eigenvalues --- 0.20570 0.21317 0.24231 0.25416 0.28037 Eigenvalues --- 0.29666 0.30989 0.33156 0.33777 0.34015 Eigenvalues --- 0.34215 0.34582 0.34616 0.34799 0.34836 Eigenvalues --- 0.34876 0.35005 0.35171 0.35385 0.35606 Eigenvalues --- 0.36620 0.42357 0.897561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.13952383D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10307 -0.09734 -0.00573 Iteration 1 RMS(Cart)= 0.00017076 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28220 -0.00000 0.00000 -0.00000 -0.00000 2.28220 R2 2.58940 0.00000 -0.00000 0.00000 0.00000 2.58940 R3 2.85320 0.00000 0.00000 0.00000 0.00000 2.85321 R4 2.72774 -0.00000 -0.00000 -0.00001 -0.00001 2.72773 R5 2.87440 0.00000 0.00001 0.00001 0.00002 2.87442 R6 2.07052 -0.00000 -0.00000 -0.00000 -0.00000 2.07052 R7 2.07685 -0.00000 -0.00000 -0.00000 -0.00000 2.07685 R8 2.89520 -0.00000 -0.00000 -0.00000 -0.00000 2.89520 R9 2.07046 0.00000 0.00000 0.00000 0.00000 2.07046 R10 2.07232 0.00000 -0.00000 0.00000 0.00000 2.07233 R11 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R12 2.89976 -0.00000 -0.00000 -0.00001 -0.00001 2.89975 R13 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 R14 2.07733 0.00000 -0.00000 0.00000 0.00000 2.07733 R15 2.07502 -0.00000 -0.00000 -0.00000 -0.00000 2.07502 R16 2.07431 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 R17 2.06141 0.00000 -0.00000 0.00000 0.00000 2.06141 R18 2.07144 -0.00000 0.00000 -0.00000 0.00000 2.07145 R19 2.06949 -0.00000 -0.00000 0.00000 -0.00000 2.06949 A1 2.15095 -0.00037 0.00000 -0.00000 0.00000 2.15095 A2 2.18437 0.00071 -0.00000 0.00000 -0.00000 2.18437 A3 1.94178 0.00015 0.00000 0.00000 0.00000 1.94178 A4 2.03657 -0.00000 0.00001 -0.00000 0.00001 2.03658 A5 1.89287 0.00000 0.00000 0.00001 0.00001 1.89288 A6 1.90735 -0.00000 0.00000 -0.00000 0.00000 1.90735 A7 1.89055 -0.00000 -0.00000 -0.00001 -0.00001 1.89053 A8 1.94255 -0.00000 -0.00000 -0.00001 -0.00001 1.94254 A9 1.93558 -0.00000 -0.00000 -0.00000 -0.00001 1.93558 A10 1.89412 0.00000 0.00001 0.00001 0.00002 1.89414 A11 1.94206 0.00000 -0.00000 0.00000 -0.00000 1.94206 A12 1.93991 0.00000 -0.00000 0.00001 0.00001 1.93992 A13 1.94035 0.00000 0.00000 -0.00000 0.00000 1.94035 A14 1.88045 -0.00000 -0.00000 -0.00000 -0.00000 1.88045 A15 1.88053 -0.00000 0.00000 -0.00000 -0.00000 1.88053 A16 1.87767 -0.00000 -0.00000 -0.00000 -0.00000 1.87767 A17 1.96835 0.00000 0.00000 0.00001 0.00001 1.96836 A18 1.91001 -0.00000 -0.00000 -0.00000 -0.00000 1.91001 A19 1.90933 -0.00000 -0.00000 0.00000 -0.00000 1.90932 A20 1.90963 -0.00000 0.00000 0.00000 0.00000 1.90963 A21 1.91036 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A22 1.85257 0.00000 0.00000 -0.00000 -0.00000 1.85257 A23 1.96244 -0.00000 -0.00000 -0.00000 -0.00001 1.96244 A24 1.90035 -0.00000 -0.00000 -0.00001 -0.00001 1.90034 A25 1.89593 -0.00000 -0.00000 -0.00001 -0.00001 1.89591 A26 1.91922 0.00000 0.00000 0.00001 0.00001 1.91923 A27 1.92110 0.00000 0.00001 0.00001 0.00001 1.92111 A28 1.86186 0.00000 0.00000 0.00000 0.00001 1.86187 A29 1.92299 0.00000 -0.00000 0.00000 0.00000 1.92299 A30 1.91753 0.00000 -0.00001 0.00000 -0.00001 1.91752 A31 1.91458 -0.00000 0.00001 -0.00000 0.00001 1.91458 A32 1.91742 0.00000 -0.00001 0.00000 -0.00001 1.91741 A33 1.92356 -0.00000 0.00001 -0.00001 0.00001 1.92356 A34 1.86701 0.00000 0.00000 0.00000 0.00000 1.86702 D1 -0.94248 0.01153 0.00000 0.00000 -0.00000 -0.94248 D2 2.31199 0.00700 0.00001 -0.00003 -0.00002 2.31197 D3 -0.03502 -0.00228 -0.00018 0.00000 -0.00018 -0.03519 D4 2.07987 -0.00228 -0.00020 0.00001 -0.00019 2.07968 D5 -2.15562 -0.00228 -0.00020 0.00001 -0.00019 -2.15581 D6 2.99110 0.00228 -0.00019 0.00004 -0.00015 2.99095 D7 -1.17720 0.00228 -0.00021 0.00005 -0.00017 -1.17737 D8 0.87049 0.00228 -0.00021 0.00005 -0.00016 0.87032 D9 2.87663 -0.00000 -0.00020 -0.00006 -0.00025 2.87637 D10 0.75611 0.00000 -0.00019 -0.00005 -0.00025 0.75586 D11 -1.30446 -0.00000 -0.00020 -0.00007 -0.00026 -1.30472 D12 3.10592 -0.00000 -0.00003 0.00000 -0.00003 3.10589 D13 0.97458 -0.00000 -0.00003 -0.00000 -0.00003 0.97455 D14 -1.04665 0.00000 -0.00002 0.00000 -0.00002 -1.04667 D15 -1.07852 -0.00000 -0.00003 0.00000 -0.00003 -1.07854 D16 3.07333 -0.00000 -0.00003 -0.00000 -0.00003 3.07330 D17 1.05210 0.00000 -0.00003 0.00000 -0.00002 1.05207 D18 1.03203 0.00000 -0.00002 0.00001 -0.00001 1.03202 D19 -1.09931 0.00000 -0.00002 0.00001 -0.00001 -1.09932 D20 -3.12054 0.00000 -0.00002 0.00001 -0.00001 -3.12055 D21 3.14121 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D22 -1.01204 0.00000 0.00000 -0.00001 -0.00000 -1.01204 D23 1.01084 -0.00000 0.00000 -0.00001 -0.00001 1.01083 D24 -1.04616 -0.00000 0.00000 -0.00001 -0.00001 -1.04616 D25 1.08378 0.00000 0.00000 -0.00001 -0.00000 1.08378 D26 3.10666 -0.00000 -0.00000 -0.00001 -0.00001 3.10665 D27 1.04500 -0.00000 0.00000 -0.00001 -0.00001 1.04499 D28 -3.10825 0.00000 0.00000 -0.00000 -0.00000 -3.10825 D29 -1.08537 -0.00000 0.00000 -0.00001 -0.00001 -1.08538 D30 3.14036 -0.00000 -0.00001 0.00002 0.00001 3.14037 D31 -1.02221 -0.00000 -0.00002 0.00001 -0.00000 -1.02222 D32 1.02408 0.00000 -0.00001 0.00003 0.00002 1.02410 D33 1.01021 -0.00000 -0.00001 0.00001 0.00000 1.01021 D34 3.13082 -0.00000 -0.00002 0.00001 -0.00001 3.13081 D35 -1.10607 0.00000 -0.00001 0.00002 0.00001 -1.10606 D36 -1.01303 -0.00000 -0.00001 0.00002 0.00001 -1.01303 D37 1.10758 -0.00000 -0.00002 0.00001 -0.00000 1.10757 D38 -3.12932 0.00000 -0.00001 0.00003 0.00002 -3.12930 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-9.333721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2077 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3703 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5099 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4435 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0957 -DE/DX = 0.0 ! ! R7 R(4,13) 1.099 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0951 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.2403 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.1554 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.2559 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.6867 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4535 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2833 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.3203 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.2999 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.9007 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.5252 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2719 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1487 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1736 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7421 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7464 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5828 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7782 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4357 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3963 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.414 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4554 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1443 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4396 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.8821 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6285 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9633 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0707 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6769 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.179 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8666 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.6972 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8602 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2117 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9718 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -53.9999 -DE/DX = 0.0115 ! ! D2 D(8,2,3,4) 132.4673 -DE/DX = 0.007 ! ! D3 D(1,2,8,9) -2.0062 -DE/DX = -0.0023 ! ! D4 D(1,2,8,10) 119.168 -DE/DX = -0.0023 ! ! D5 D(1,2,8,11) -123.5082 -DE/DX = -0.0023 ! ! D6 D(3,2,8,9) 171.3773 -DE/DX = 0.0023 ! ! D7 D(3,2,8,10) -67.4485 -DE/DX = 0.0023 ! ! D8 D(3,2,8,11) 49.8754 -DE/DX = 0.0023 ! ! D9 D(2,3,4,7) 164.8187 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 43.3219 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -74.7399 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 177.9561 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 55.8394 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.9687 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.7945 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.0889 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.2808 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.131 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.9856 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.7937 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9781 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9854 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9167 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9403 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0962 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9984 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8741 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0894 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1873 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9294 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5686 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6753 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8807 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3827 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3734 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0426 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4595 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01395731 RMS(Int)= 0.00405186 Iteration 2 RMS(Cart)= 0.00016219 RMS(Int)= 0.00405026 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00405026 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00405026 Iteration 1 RMS(Cart)= 0.00528147 RMS(Int)= 0.00153349 Iteration 2 RMS(Cart)= 0.00200015 RMS(Int)= 0.00170443 Iteration 3 RMS(Cart)= 0.00075777 RMS(Int)= 0.00184492 Iteration 4 RMS(Cart)= 0.00028713 RMS(Int)= 0.00190634 Iteration 5 RMS(Cart)= 0.00010881 RMS(Int)= 0.00193065 Iteration 6 RMS(Cart)= 0.00004123 RMS(Int)= 0.00194000 Iteration 7 RMS(Cart)= 0.00001563 RMS(Int)= 0.00194357 Iteration 8 RMS(Cart)= 0.00000592 RMS(Int)= 0.00194492 Iteration 9 RMS(Cart)= 0.00000224 RMS(Int)= 0.00194543 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00194563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.312513 0.145706 3.014445 2 6 0 0.039220 -0.162974 1.901050 3 8 0 1.328642 -0.508177 1.591498 4 6 0 2.364935 0.395666 2.030528 5 6 0 6.230380 -0.141953 2.249378 6 6 0 4.879541 0.575413 2.338133 7 6 0 3.702058 -0.323523 1.938007 8 6 0 -0.876234 -0.340803 0.713599 9 1 0 -1.914913 -0.197154 1.014403 10 1 0 -0.612844 0.378211 -0.070797 11 1 0 -0.740140 -1.341126 0.289110 12 1 0 2.155156 0.715297 3.057339 13 1 0 2.349963 1.280844 1.379298 14 1 0 3.839825 -0.686814 0.910981 15 1 0 3.668630 -1.210349 2.584026 16 1 0 4.727116 0.942590 3.362655 17 1 0 4.895970 1.465778 1.693611 18 1 0 7.052597 0.521515 2.539560 19 1 0 6.257912 -1.016861 2.909977 20 1 0 6.427082 -0.491286 1.228531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207745 0.000000 3 O 2.268420 1.370254 0.000000 4 C 2.863442 2.395369 1.443462 0.000000 5 C 6.593749 6.200987 4.959230 3.908784 0.000000 6 C 5.253519 4.915786 3.786887 2.539718 1.532077 7 C 4.182783 3.666540 2.405674 1.521081 2.553886 8 C 2.418339 1.509875 2.379118 3.575174 7.273385 9 H 2.585615 2.146147 3.309142 4.438586 8.238568 10 H 3.108533 2.146218 2.705232 3.644590 7.244549 11 H 3.133845 2.143315 2.582611 3.961120 7.339538 12 H 2.532916 2.566232 2.080554 1.095680 4.242067 13 H 3.324308 2.774233 2.070923 1.099028 4.223627 14 H 4.728589 3.962227 2.607883 2.144865 2.793373 15 H 4.227723 3.838758 2.636987 2.141323 2.795715 16 H 5.114111 5.033381 4.097725 2.766512 2.162273 17 H 5.533126 5.126781 4.078327 2.768536 2.162019 18 H 7.389966 7.075569 5.892601 4.716898 1.095644 19 H 6.673301 6.357608 5.127850 4.233666 1.096637 20 H 7.001241 6.431550 5.111371 4.234491 1.096747 6 7 8 9 10 6 C 0.000000 7 C 1.534487 0.000000 8 C 6.050414 4.739223 0.000000 9 H 6.965179 5.693801 1.090858 0.000000 10 H 6.000676 4.811039 1.096190 1.789996 0.000000 11 H 6.281117 4.846390 1.095153 1.792990 1.761209 12 H 2.821188 2.173697 3.974644 4.644525 4.190547 13 H 2.795668 2.171245 3.671681 4.528442 3.419904 14 H 2.170481 1.098063 4.732853 5.776458 4.682353 15 H 2.171570 1.097688 4.991032 5.887804 5.282294 16 H 1.098953 2.164118 6.329465 7.136515 6.373561 17 H 1.099286 2.164891 6.127194 7.043777 5.885827 18 H 2.183038 3.507431 8.181937 9.124627 8.098981 19 H 2.182257 2.820963 7.495143 8.429720 7.618302 20 H 2.182647 2.820861 7.322993 8.349924 7.211437 11 12 13 14 15 11 H 0.000000 12 H 4.502745 0.000000 13 H 4.196662 1.781464 0.000000 14 H 4.668075 3.067716 2.512108 0.000000 15 H 4.972021 2.494543 3.065338 1.761385 0.000000 16 H 6.674798 2.599973 3.114318 3.074565 2.522262 17 H 6.451129 3.151990 2.571992 2.522222 3.075851 18 H 8.322302 4.928548 4.902811 3.799242 3.801653 19 H 7.479761 4.455861 4.784818 3.154688 2.616880 20 H 7.278310 4.801014 4.448153 2.613994 3.156498 16 17 18 19 20 16 H 0.000000 17 H 1.757255 0.000000 18 H 2.502529 2.501660 0.000000 19 H 2.527390 3.081871 1.770687 0.000000 20 H 3.082267 2.527983 1.770828 1.769777 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8242792 0.6965226 0.6612452 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2879435228 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008688 -0.009039 -0.013204 Rot= 0.999985 0.005213 0.000659 0.001728 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.323430067 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001069321 0.008331357 -0.001653165 2 6 -0.000725782 -0.012603105 0.005547288 3 8 -0.000947604 0.009257134 -0.011023692 4 6 0.000656243 -0.003653522 0.007003821 5 6 -0.000001011 0.000001943 -0.000004739 6 6 -0.000014605 -0.000007133 0.000011996 7 6 -0.000084055 -0.000066507 -0.000115512 8 6 0.000117159 -0.001033259 0.000262246 9 1 0.000046640 -0.000086615 0.000078874 10 1 0.000103855 0.000013223 0.000245665 11 1 -0.000138747 0.000000208 -0.000146517 12 1 -0.000027762 0.000010421 -0.000224002 13 1 -0.000140505 -0.000107614 0.000009640 14 1 0.000055389 -0.000028146 0.000006607 15 1 0.000041678 -0.000021103 0.000004631 16 1 -0.000006494 0.000001519 -0.000011460 17 1 -0.000006329 -0.000008021 0.000006436 18 1 0.000000377 -0.000002921 -0.000000673 19 1 0.000001346 0.000001950 -0.000001867 20 1 0.000000885 0.000000194 0.000004422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603105 RMS 0.002988211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010953640 RMS 0.001479092 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00126 0.00203 0.00231 0.00253 0.00304 Eigenvalues --- 0.03543 0.03988 0.04004 0.04145 0.04596 Eigenvalues --- 0.05135 0.05426 0.05490 0.05771 0.06182 Eigenvalues --- 0.06542 0.07523 0.08243 0.10708 0.10988 Eigenvalues --- 0.12854 0.13698 0.14038 0.14328 0.14568 Eigenvalues --- 0.15022 0.15473 0.16752 0.17354 0.17729 Eigenvalues --- 0.20570 0.21328 0.24231 0.25425 0.28037 Eigenvalues --- 0.29667 0.30989 0.33161 0.33796 0.34017 Eigenvalues --- 0.34215 0.34582 0.34616 0.34799 0.34836 Eigenvalues --- 0.34876 0.35005 0.35171 0.35398 0.35608 Eigenvalues --- 0.36618 0.42366 0.897561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.87139458D-05 EMin= 1.26291226D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01266247 RMS(Int)= 0.00012073 Iteration 2 RMS(Cart)= 0.00017251 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001590 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28231 0.00029 0.00000 0.00067 0.00067 2.28298 R2 2.58941 -0.00082 0.00000 -0.00290 -0.00290 2.58650 R3 2.85325 -0.00029 0.00000 0.00012 0.00012 2.85337 R4 2.72775 -0.00005 0.00000 0.00078 0.00078 2.72853 R5 2.87443 0.00006 0.00000 0.00032 0.00032 2.87475 R6 2.07053 -0.00020 0.00000 -0.00075 -0.00075 2.06978 R7 2.07686 -0.00009 0.00000 -0.00048 -0.00048 2.07638 R8 2.89521 0.00000 0.00000 -0.00009 -0.00009 2.89512 R9 2.07047 -0.00000 0.00000 0.00001 0.00001 2.07048 R10 2.07234 -0.00000 0.00000 0.00001 0.00001 2.07235 R11 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 R12 2.89976 -0.00003 0.00000 -0.00010 -0.00010 2.89966 R13 2.07672 -0.00001 0.00000 -0.00002 -0.00002 2.07670 R14 2.07735 -0.00001 0.00000 -0.00001 -0.00001 2.07734 R15 2.07504 0.00001 0.00000 -0.00002 -0.00002 2.07502 R16 2.07433 0.00002 0.00000 0.00005 0.00005 2.07438 R17 2.06142 -0.00003 0.00000 -0.00004 -0.00004 2.06138 R18 2.07150 -0.00014 0.00000 -0.00019 -0.00019 2.07131 R19 2.06954 0.00004 0.00000 -0.00020 -0.00020 2.06934 A1 2.14921 0.00090 0.00000 0.00385 0.00377 2.15298 A2 2.18774 0.00003 0.00000 -0.00264 -0.00271 2.18503 A3 1.94250 -0.00066 0.00000 -0.00310 -0.00318 1.93933 A4 2.03657 -0.00013 0.00000 0.00120 0.00120 2.03777 A5 1.89287 -0.00007 0.00000 0.00025 0.00025 1.89312 A6 1.90736 0.00002 0.00000 -0.00032 -0.00032 1.90704 A7 1.89054 -0.00010 0.00000 -0.00219 -0.00219 1.88835 A8 1.94254 0.00011 0.00000 0.00100 0.00100 1.94354 A9 1.93558 0.00011 0.00000 0.00058 0.00058 1.93616 A10 1.89414 -0.00006 0.00000 0.00057 0.00057 1.89471 A11 1.94205 0.00000 0.00000 0.00006 0.00006 1.94211 A12 1.93992 0.00000 0.00000 0.00007 0.00007 1.93998 A13 1.94035 0.00000 0.00000 0.00004 0.00004 1.94038 A14 1.88045 -0.00000 0.00000 -0.00008 -0.00008 1.88037 A15 1.88053 -0.00000 0.00000 -0.00004 -0.00004 1.88050 A16 1.87767 -0.00000 0.00000 -0.00006 -0.00006 1.87761 A17 1.96835 0.00001 0.00000 0.00022 0.00022 1.96857 A18 1.91001 0.00000 0.00000 0.00005 0.00005 1.91006 A19 1.90933 0.00000 0.00000 -0.00004 -0.00004 1.90928 A20 1.90964 -0.00001 0.00000 -0.00004 -0.00004 1.90960 A21 1.91035 -0.00001 0.00000 -0.00013 -0.00013 1.91022 A22 1.85257 -0.00000 0.00000 -0.00007 -0.00007 1.85250 A23 1.96243 -0.00008 0.00000 -0.00038 -0.00038 1.96205 A24 1.90034 0.00006 0.00000 0.00039 0.00039 1.90073 A25 1.89591 0.00004 0.00000 0.00020 0.00020 1.89611 A26 1.91923 -0.00000 0.00000 -0.00008 -0.00008 1.91915 A27 1.92111 -0.00000 0.00000 -0.00008 -0.00008 1.92103 A28 1.86187 -0.00002 0.00000 -0.00003 -0.00003 1.86184 A29 1.92297 -0.00011 0.00000 -0.00095 -0.00095 1.92201 A30 1.91753 -0.00036 0.00000 -0.00040 -0.00040 1.91713 A31 1.91460 0.00037 0.00000 0.00104 0.00104 1.91564 A32 1.91742 0.00016 0.00000 -0.00044 -0.00044 1.91698 A33 1.92356 -0.00010 0.00000 0.00017 0.00017 1.92373 A34 1.86702 0.00003 0.00000 0.00063 0.00063 1.86764 D1 -0.87965 0.01095 0.00000 0.00000 0.00000 -0.87965 D2 2.35023 0.00769 0.00000 0.02235 0.02241 2.37263 D3 -0.04760 -0.00169 0.00000 0.00134 0.00132 -0.04628 D4 2.06727 -0.00179 0.00000 -0.00008 -0.00010 2.06717 D5 -2.16821 -0.00175 0.00000 0.00107 0.00105 -2.16717 D6 3.00336 0.00171 0.00000 -0.02121 -0.02119 2.98217 D7 -1.16496 0.00161 0.00000 -0.02263 -0.02261 -1.18756 D8 0.88275 0.00166 0.00000 -0.02148 -0.02146 0.86128 D9 2.87637 0.00002 0.00000 -0.01363 -0.01363 2.86274 D10 0.75587 -0.00007 0.00000 -0.01482 -0.01481 0.74105 D11 -1.30472 0.00005 0.00000 -0.01406 -0.01406 -1.31878 D12 3.10589 -0.00005 0.00000 -0.00116 -0.00116 3.10473 D13 0.97455 -0.00004 0.00000 -0.00108 -0.00108 0.97347 D14 -1.04667 -0.00007 0.00000 -0.00137 -0.00137 -1.04804 D15 -1.07854 -0.00001 0.00000 -0.00078 -0.00078 -1.07933 D16 3.07330 0.00001 0.00000 -0.00070 -0.00070 3.07260 D17 1.05207 -0.00003 0.00000 -0.00099 -0.00099 1.05108 D18 1.03202 0.00006 0.00000 0.00102 0.00102 1.03303 D19 -1.09932 0.00008 0.00000 0.00110 0.00110 -1.09822 D20 -3.12055 0.00004 0.00000 0.00081 0.00081 -3.11974 D21 3.14120 -0.00000 0.00000 -0.00017 -0.00017 3.14103 D22 -1.01204 -0.00000 0.00000 -0.00004 -0.00004 -1.01208 D23 1.01083 0.00000 0.00000 -0.00011 -0.00011 1.01072 D24 -1.04616 -0.00000 0.00000 -0.00018 -0.00018 -1.04635 D25 1.08378 -0.00000 0.00000 -0.00005 -0.00005 1.08373 D26 3.10665 0.00000 0.00000 -0.00013 -0.00013 3.10652 D27 1.04499 -0.00000 0.00000 -0.00019 -0.00019 1.04481 D28 -3.10825 -0.00000 0.00000 -0.00006 -0.00006 -3.10831 D29 -1.08538 0.00000 0.00000 -0.00013 -0.00013 -1.08551 D30 3.14037 -0.00001 0.00000 0.00001 0.00001 3.14038 D31 -1.02222 0.00002 0.00000 0.00019 0.00019 -1.02203 D32 1.02410 -0.00001 0.00000 0.00007 0.00007 1.02416 D33 1.01022 -0.00001 0.00000 -0.00017 -0.00017 1.01005 D34 3.13081 0.00001 0.00000 0.00001 0.00001 3.13082 D35 -1.10606 -0.00002 0.00000 -0.00011 -0.00011 -1.10617 D36 -1.01303 -0.00000 0.00000 0.00001 0.00001 -1.01302 D37 1.10757 0.00002 0.00000 0.00019 0.00019 1.10776 D38 -3.12930 -0.00001 0.00000 0.00006 0.00006 -3.12923 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.059346 0.001800 NO RMS Displacement 0.012678 0.001200 NO Predicted change in Energy=-3.511870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.309651 0.142544 3.014616 2 6 0 0.041928 -0.152448 1.897084 3 8 0 1.328793 -0.492479 1.578107 4 6 0 2.367885 0.405611 2.023633 5 6 0 6.230391 -0.147863 2.254302 6 6 0 4.881975 0.574351 2.339718 7 6 0 3.702353 -0.319223 1.934124 8 6 0 -0.880405 -0.346996 0.717523 9 1 0 -1.918907 -0.228558 1.029621 10 1 0 -0.641914 0.382012 -0.065473 11 1 0 -0.725729 -1.341819 0.286794 12 1 0 2.154927 0.723954 3.049764 13 1 0 2.357841 1.291335 1.373484 14 1 0 3.842287 -0.681381 0.907001 15 1 0 3.663324 -1.206994 2.578580 16 1 0 4.727452 0.940468 3.364295 17 1 0 4.903924 1.465710 1.696741 18 1 0 7.054142 0.512045 2.548243 19 1 0 6.252561 -1.023912 2.913600 20 1 0 6.429207 -0.496356 1.233576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208100 0.000000 3 O 2.269650 1.368718 0.000000 4 C 2.867133 2.395312 1.443874 0.000000 5 C 6.590490 6.198765 4.960006 3.908771 0.000000 6 C 5.253087 4.914286 3.787252 2.539493 1.532030 7 C 4.180534 3.664409 2.406357 1.521250 2.553987 8 C 2.417032 1.509938 2.375358 3.581023 7.277689 9 H 2.582174 2.145497 3.304247 4.445989 8.241202 10 H 3.107200 2.145908 2.711048 3.663852 7.272599 11 H 3.133284 2.144047 2.570978 3.954816 7.326952 12 H 2.532472 2.561545 2.080380 1.095281 4.242904 13 H 3.335948 2.778870 2.069494 1.098772 4.224189 14 H 4.728581 3.962671 2.608393 2.145292 2.793368 15 H 4.218519 3.832885 2.638467 2.141640 2.795845 16 H 5.111885 5.030041 4.098132 2.766045 2.162261 17 H 5.537953 5.128117 4.078007 2.768061 2.161945 18 H 7.387793 7.073662 5.893204 4.716730 1.095649 19 H 6.665842 6.353323 5.129274 4.233944 1.096643 20 H 6.999464 6.430851 5.112038 4.234627 1.096749 6 7 8 9 10 6 C 0.000000 7 C 1.534434 0.000000 8 C 6.056848 4.741578 0.000000 9 H 6.972303 5.694287 1.090834 0.000000 10 H 6.027876 4.833506 1.096091 1.789620 0.000000 11 H 6.271566 4.833975 1.095046 1.792990 1.761452 12 H 2.821939 2.174259 3.974861 4.645899 4.200470 13 H 2.796234 2.171619 3.687906 4.551801 3.449058 14 H 2.170367 1.098054 4.738304 5.780262 4.710049 15 H 2.171487 1.097717 4.984836 5.875194 5.296322 16 H 1.098944 2.164033 6.333327 7.140827 6.395723 17 H 1.099282 2.164743 6.140296 7.061630 5.919132 18 H 2.183043 3.507511 8.188194 9.130734 8.128819 19 H 2.182267 2.821262 7.494009 8.423470 7.641026 20 H 2.182634 2.820971 7.329327 8.354898 7.242914 11 12 13 14 15 11 H 0.000000 12 H 4.494396 0.000000 13 H 4.197952 1.781295 0.000000 14 H 4.656995 3.068157 2.512527 0.000000 15 H 4.953205 2.495162 3.065646 1.761384 0.000000 16 H 6.664610 2.600711 3.114722 3.074444 2.522164 17 H 6.446950 3.152437 2.572439 2.522056 3.075723 18 H 8.311279 4.929375 4.903325 3.799205 3.801797 19 H 7.463090 4.456925 4.785516 3.154868 2.617233 20 H 7.266657 4.801788 4.448756 2.614009 3.156604 16 17 18 19 20 16 H 0.000000 17 H 1.757201 0.000000 18 H 2.502593 2.501593 0.000000 19 H 2.527424 3.081847 1.770644 0.000000 20 H 3.082271 2.527986 1.770809 1.769746 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8341960 0.6962905 0.6609881 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2831491873 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002012 0.009372 -0.004148 Rot= 1.000000 -0.000489 0.000100 0.000172 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.323465847 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001918764 0.009409947 -0.001878529 2 6 -0.002525309 -0.015793502 0.005901568 3 8 0.000085143 0.010307140 -0.010644264 4 6 0.000650011 -0.003962800 0.006564802 5 6 0.000022491 -0.000027299 -0.000001624 6 6 0.000011187 0.000037472 0.000009038 7 6 -0.000123682 0.000006206 -0.000012245 8 6 -0.000049401 -0.000041938 0.000048588 9 1 0.000006165 0.000004549 0.000001473 10 1 -0.000002615 0.000009797 -0.000006191 11 1 0.000001430 0.000006868 -0.000009267 12 1 -0.000011262 0.000025624 0.000012895 13 1 0.000005735 0.000023903 0.000016966 14 1 0.000010558 -0.000008955 -0.000003780 15 1 0.000019901 -0.000001855 0.000000019 16 1 -0.000000744 -0.000001111 -0.000001975 17 1 -0.000003055 -0.000003003 0.000004239 18 1 -0.000008128 0.000001584 -0.000002237 19 1 -0.000004952 0.000003585 -0.000001466 20 1 -0.000002238 0.000003787 0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.015793502 RMS 0.003329649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011636385 RMS 0.001546442 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-05 DEPred=-3.51D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 1.1852D+00 1.5272D-01 Trust test= 1.02D+00 RLast= 5.09D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00204 0.00231 0.00253 0.00305 Eigenvalues --- 0.03543 0.03958 0.03996 0.04145 0.04596 Eigenvalues --- 0.05132 0.05425 0.05490 0.05767 0.06174 Eigenvalues --- 0.06543 0.07518 0.08245 0.10708 0.10975 Eigenvalues --- 0.12853 0.13697 0.14036 0.14329 0.14565 Eigenvalues --- 0.15026 0.15469 0.16754 0.17356 0.17739 Eigenvalues --- 0.20570 0.21279 0.24247 0.25392 0.28042 Eigenvalues --- 0.29681 0.30985 0.33119 0.33785 0.34039 Eigenvalues --- 0.34216 0.34589 0.34618 0.34798 0.34843 Eigenvalues --- 0.34876 0.35002 0.35172 0.35435 0.35608 Eigenvalues --- 0.36622 0.42281 0.897591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.43491918D-07 EMin= 1.25923925D-03 Quartic linear search produced a step of 0.02999. Iteration 1 RMS(Cart)= 0.00121391 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28298 0.00000 0.00002 0.00001 0.00003 2.28301 R2 2.58650 -0.00003 -0.00009 -0.00014 -0.00022 2.58628 R3 2.85337 0.00000 0.00000 0.00009 0.00010 2.85347 R4 2.72853 0.00001 0.00002 0.00012 0.00015 2.72867 R5 2.87475 -0.00007 0.00001 -0.00026 -0.00025 2.87449 R6 2.06978 0.00002 -0.00002 0.00008 0.00005 2.06983 R7 2.07638 0.00001 -0.00001 0.00003 0.00001 2.07639 R8 2.89512 0.00001 -0.00000 0.00005 0.00005 2.89517 R9 2.07048 -0.00001 0.00000 -0.00002 -0.00002 2.07046 R10 2.07235 -0.00000 0.00000 -0.00002 -0.00002 2.07234 R11 2.07255 -0.00000 0.00000 -0.00001 -0.00001 2.07255 R12 2.89966 0.00002 -0.00000 0.00011 0.00011 2.89977 R13 2.07670 -0.00000 -0.00000 -0.00001 -0.00001 2.07669 R14 2.07734 -0.00000 -0.00000 -0.00002 -0.00002 2.07733 R15 2.07502 0.00001 -0.00000 0.00002 0.00002 2.07504 R16 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 R17 2.06138 -0.00001 -0.00000 -0.00003 -0.00003 2.06135 R18 2.07131 0.00001 -0.00001 0.00005 0.00004 2.07135 R19 2.06934 -0.00000 -0.00001 0.00001 0.00000 2.06934 A1 2.15298 -0.00024 0.00011 0.00035 0.00046 2.15344 A2 2.18503 0.00056 -0.00008 -0.00060 -0.00069 2.18434 A3 1.93933 0.00016 -0.00010 0.00027 0.00017 1.93950 A4 2.03777 -0.00006 0.00004 -0.00034 -0.00030 2.03746 A5 1.89312 -0.00005 0.00001 -0.00023 -0.00022 1.89290 A6 1.90704 0.00001 -0.00001 0.00002 0.00001 1.90704 A7 1.88835 0.00003 -0.00007 0.00024 0.00017 1.88852 A8 1.94354 0.00002 0.00003 0.00017 0.00020 1.94373 A9 1.93616 0.00001 0.00002 0.00007 0.00009 1.93625 A10 1.89471 -0.00002 0.00002 -0.00026 -0.00024 1.89447 A11 1.94211 -0.00001 0.00000 -0.00003 -0.00002 1.94209 A12 1.93998 -0.00000 0.00000 -0.00004 -0.00004 1.93994 A13 1.94038 -0.00000 0.00000 -0.00003 -0.00003 1.94035 A14 1.88037 0.00001 -0.00000 0.00004 0.00004 1.88041 A15 1.88050 0.00000 -0.00000 0.00002 0.00002 1.88051 A16 1.87761 0.00000 -0.00000 0.00005 0.00004 1.87766 A17 1.96857 -0.00002 0.00001 -0.00013 -0.00012 1.96845 A18 1.91006 0.00001 0.00000 0.00003 0.00003 1.91009 A19 1.90928 0.00001 -0.00000 0.00004 0.00004 1.90933 A20 1.90960 0.00000 -0.00000 -0.00000 -0.00000 1.90959 A21 1.91022 0.00000 -0.00000 0.00004 0.00004 1.91026 A22 1.85250 -0.00000 -0.00000 0.00002 0.00001 1.85251 A23 1.96205 -0.00000 -0.00001 0.00005 0.00004 1.96210 A24 1.90073 0.00001 0.00001 0.00008 0.00010 1.90082 A25 1.89611 0.00001 0.00001 0.00014 0.00014 1.89626 A26 1.91915 -0.00000 -0.00000 -0.00006 -0.00006 1.91909 A27 1.92103 -0.00001 -0.00000 -0.00016 -0.00016 1.92087 A28 1.86184 -0.00000 -0.00000 -0.00006 -0.00006 1.86178 A29 1.92201 -0.00001 -0.00003 -0.00014 -0.00017 1.92184 A30 1.91713 -0.00000 -0.00001 0.00012 0.00011 1.91724 A31 1.91564 0.00001 0.00003 0.00010 0.00013 1.91577 A32 1.91698 -0.00000 -0.00001 -0.00002 -0.00003 1.91695 A33 1.92373 0.00000 0.00001 0.00004 0.00005 1.92378 A34 1.86764 -0.00001 0.00002 -0.00010 -0.00008 1.86756 D1 -0.87965 0.01164 0.00000 0.00000 0.00000 -0.87965 D2 2.37263 0.00710 0.00067 -0.00010 0.00057 2.37320 D3 -0.04628 -0.00228 0.00004 0.00057 0.00061 -0.04568 D4 2.06717 -0.00229 -0.00000 0.00053 0.00053 2.06770 D5 -2.16717 -0.00229 0.00003 0.00055 0.00058 -2.16659 D6 2.98217 0.00229 -0.00064 0.00075 0.00011 2.98228 D7 -1.18756 0.00228 -0.00068 0.00071 0.00004 -1.18753 D8 0.86128 0.00228 -0.00064 0.00073 0.00008 0.86137 D9 2.86274 0.00000 -0.00041 0.00258 0.00217 2.86491 D10 0.74105 -0.00000 -0.00044 0.00251 0.00207 0.74312 D11 -1.31878 -0.00000 -0.00042 0.00268 0.00225 -1.31653 D12 3.10473 0.00000 -0.00003 0.00006 0.00002 3.10475 D13 0.97347 0.00001 -0.00003 0.00003 0.00000 0.97348 D14 -1.04804 -0.00000 -0.00004 -0.00001 -0.00005 -1.04810 D15 -1.07933 0.00000 -0.00002 0.00003 0.00001 -1.07932 D16 3.07260 0.00000 -0.00002 0.00001 -0.00001 3.07259 D17 1.05108 -0.00001 -0.00003 -0.00004 -0.00007 1.05102 D18 1.03303 -0.00000 0.00003 -0.00013 -0.00010 1.03293 D19 -1.09822 -0.00000 0.00003 -0.00016 -0.00012 -1.09835 D20 -3.11974 -0.00001 0.00002 -0.00020 -0.00018 -3.11992 D21 3.14103 0.00000 -0.00001 0.00009 0.00009 3.14112 D22 -1.01208 -0.00000 -0.00000 0.00003 0.00003 -1.01205 D23 1.01072 0.00000 -0.00000 0.00009 0.00009 1.01081 D24 -1.04635 0.00000 -0.00001 0.00010 0.00009 -1.04625 D25 1.08373 -0.00000 -0.00000 0.00004 0.00003 1.08376 D26 3.10652 0.00000 -0.00000 0.00010 0.00010 3.10662 D27 1.04481 0.00000 -0.00001 0.00011 0.00010 1.04491 D28 -3.10831 -0.00000 -0.00000 0.00004 0.00004 -3.10826 D29 -1.08551 0.00000 -0.00000 0.00011 0.00010 -1.08541 D30 3.14038 -0.00000 0.00000 -0.00015 -0.00015 3.14023 D31 -1.02203 0.00000 0.00001 -0.00004 -0.00004 -1.02207 D32 1.02416 -0.00001 0.00000 -0.00025 -0.00025 1.02392 D33 1.01005 0.00000 -0.00001 -0.00010 -0.00011 1.00994 D34 3.13082 0.00001 0.00000 0.00000 0.00000 3.13082 D35 -1.10617 -0.00001 -0.00000 -0.00020 -0.00021 -1.10638 D36 -1.01302 0.00000 0.00000 -0.00015 -0.00015 -1.01316 D37 1.10776 0.00001 0.00001 -0.00004 -0.00004 1.10772 D38 -3.12923 -0.00001 0.00000 -0.00025 -0.00025 -3.12948 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004435 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.348988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.310856 0.144891 3.013577 2 6 0 0.041960 -0.151577 1.896807 3 8 0 1.328759 -0.492711 1.579248 4 6 0 2.367802 0.405514 2.024867 5 6 0 6.230326 -0.147927 2.253584 6 6 0 4.881987 0.574380 2.339914 7 6 0 3.702187 -0.319067 1.934338 8 6 0 -0.879920 -0.347476 0.717049 9 1 0 -1.918438 -0.227849 1.028589 10 1 0 -0.640706 0.380127 -0.067063 11 1 0 -0.725724 -1.343060 0.287902 12 1 0 2.155091 0.723340 3.051241 13 1 0 2.357313 1.291698 1.375341 14 1 0 3.841774 -0.680677 0.906964 15 1 0 3.663719 -1.207210 2.578318 16 1 0 4.727866 0.939977 3.364733 17 1 0 4.903701 1.466049 1.697375 18 1 0 7.054227 0.511754 2.547584 19 1 0 6.252618 -1.024335 2.912386 20 1 0 6.428699 -0.495841 1.232578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208118 0.000000 3 O 2.269840 1.368600 0.000000 4 C 2.867172 2.395055 1.443951 0.000000 5 C 6.591691 6.198643 4.959735 3.908670 0.000000 6 C 5.253941 4.914185 3.787179 2.539468 1.532057 7 C 4.181450 3.664249 2.406118 1.521116 2.553957 8 C 2.416671 1.509989 2.375446 3.581212 7.277112 9 H 2.581362 2.145409 3.304189 4.445848 8.240713 10 H 3.107166 2.146049 2.711269 3.664415 7.271542 11 H 3.132957 2.144188 2.571296 3.955307 7.326586 12 H 2.533163 2.561937 2.080473 1.095309 4.242983 13 H 3.334383 2.777738 2.069690 1.098780 4.224223 14 H 4.729029 3.962111 2.608168 2.145253 2.793275 15 H 4.220767 3.833531 2.638312 2.141632 2.795533 16 H 5.113139 5.030310 4.098107 2.766007 2.162307 17 H 5.538000 5.127671 4.078101 2.768171 2.161995 18 H 7.388923 7.073571 5.893014 4.716683 1.095640 19 H 6.667572 6.353376 5.128769 4.233669 1.096634 20 H 7.000293 6.430409 5.111711 4.234507 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534492 0.000000 8 C 6.056656 4.741129 0.000000 9 H 6.972010 5.693867 1.090819 0.000000 10 H 6.027554 4.832721 1.096113 1.789605 0.000000 11 H 6.271662 4.833808 1.095048 1.793009 1.761420 12 H 2.822080 2.174302 3.975725 4.646452 4.202154 13 H 2.796234 2.171572 3.687807 4.550968 3.449581 14 H 2.170381 1.098064 4.737245 5.779263 4.708148 15 H 2.171422 1.097719 4.984789 5.875482 5.295824 16 H 1.098939 2.164079 6.333643 7.141060 6.396266 17 H 1.099274 2.164815 6.140048 7.061030 5.918861 18 H 2.183043 3.507493 8.187785 9.130338 8.128081 19 H 2.182256 2.821113 7.493380 8.423137 7.639866 20 H 2.182633 2.820920 7.328281 8.353929 7.241055 11 12 13 14 15 11 H 0.000000 12 H 4.495013 0.000000 13 H 4.198760 1.781169 0.000000 14 H 4.656610 3.068238 2.512621 0.000000 15 H 4.952945 2.495324 3.065679 1.761353 0.000000 16 H 6.664892 2.600843 3.114628 3.074460 2.522155 17 H 6.447335 3.152686 2.572585 2.522076 3.075700 18 H 8.311084 4.929500 4.903414 3.799128 3.801490 19 H 7.462356 4.456835 4.785385 3.154677 2.616762 20 H 7.266083 4.801840 4.448805 2.613881 3.156292 16 17 18 19 20 16 H 0.000000 17 H 1.757200 0.000000 18 H 2.502611 2.501659 0.000000 19 H 2.527450 3.081856 1.770656 0.000000 20 H 3.082286 2.527977 1.770811 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8346004 0.6962885 0.6609507 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2838387636 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000070 -0.000852 -0.000320 Rot= 1.000000 0.000268 0.000039 0.000073 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.323465995 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002039905 0.009428686 -0.001858616 2 6 -0.002751817 -0.015861492 0.005880369 3 8 0.000138294 0.010371793 -0.010608676 4 6 0.000600956 -0.003947820 0.006579159 5 6 0.000004407 -0.000006321 -0.000000893 6 6 0.000003407 0.000008391 0.000000084 7 6 -0.000028974 0.000003210 -0.000001140 8 6 -0.000004636 -0.000011104 0.000004123 9 1 -0.000000903 -0.000000957 -0.000000434 10 1 -0.000003691 0.000003705 0.000001103 11 1 0.000003643 0.000002461 -0.000001223 12 1 -0.000002843 0.000005902 0.000001905 13 1 -0.000000291 0.000005936 0.000002014 14 1 0.000001729 -0.000000995 -0.000000201 15 1 0.000005138 -0.000000351 0.000000565 16 1 0.000000813 -0.000001725 0.000000231 17 1 -0.000002364 -0.000001197 0.000000876 18 1 -0.000001821 0.000001243 -0.000000816 19 1 -0.000000844 -0.000000235 0.000000058 20 1 -0.000000108 0.000000872 0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.015861492 RMS 0.003340719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011661814 RMS 0.001549430 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-07 DEPred=-1.35D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.13D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00125 0.00198 0.00228 0.00251 0.00299 Eigenvalues --- 0.03542 0.03932 0.03996 0.04145 0.04587 Eigenvalues --- 0.05118 0.05425 0.05490 0.05762 0.06163 Eigenvalues --- 0.06541 0.07451 0.08242 0.10697 0.10847 Eigenvalues --- 0.12817 0.13806 0.14030 0.14330 0.14611 Eigenvalues --- 0.15027 0.15520 0.16744 0.17348 0.17713 Eigenvalues --- 0.20566 0.21383 0.24256 0.25784 0.27806 Eigenvalues --- 0.29586 0.30591 0.33002 0.33947 0.34120 Eigenvalues --- 0.34319 0.34523 0.34617 0.34797 0.34845 Eigenvalues --- 0.34892 0.34985 0.35151 0.35561 0.35872 Eigenvalues --- 0.36581 0.42319 0.897591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.78661403D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.16376 0.83624 Iteration 1 RMS(Cart)= 0.00136434 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28301 -0.00000 -0.00003 0.00003 0.00000 2.28302 R2 2.58628 0.00000 0.00019 -0.00018 0.00000 2.58628 R3 2.85347 0.00000 -0.00008 0.00009 0.00000 2.85347 R4 2.72867 0.00000 -0.00012 0.00014 0.00002 2.72869 R5 2.87449 -0.00002 0.00021 -0.00027 -0.00006 2.87444 R6 2.06983 0.00000 -0.00005 0.00005 0.00001 2.06984 R7 2.07639 0.00000 -0.00001 0.00002 0.00001 2.07640 R8 2.89517 0.00000 -0.00004 0.00005 0.00001 2.89518 R9 2.07046 -0.00000 0.00001 -0.00002 -0.00000 2.07046 R10 2.07234 0.00000 0.00001 -0.00001 -0.00000 2.07234 R11 2.07255 -0.00000 0.00001 -0.00001 -0.00001 2.07254 R12 2.89977 0.00000 -0.00009 0.00011 0.00002 2.89979 R13 2.07669 -0.00000 0.00001 -0.00001 -0.00000 2.07669 R14 2.07733 -0.00000 0.00001 -0.00002 -0.00000 2.07732 R15 2.07504 0.00000 -0.00002 0.00002 0.00000 2.07504 R16 2.07439 0.00000 -0.00000 0.00000 -0.00000 2.07439 R17 2.06135 0.00000 0.00002 -0.00002 0.00000 2.06135 R18 2.07135 0.00000 -0.00003 0.00007 0.00003 2.07138 R19 2.06934 -0.00000 -0.00000 -0.00003 -0.00003 2.06931 A1 2.15344 -0.00037 -0.00038 0.00038 0.00000 2.15344 A2 2.18434 0.00070 0.00057 -0.00060 -0.00003 2.18431 A3 1.93950 0.00015 -0.00014 0.00016 0.00002 1.93952 A4 2.03746 -0.00000 0.00025 -0.00021 0.00004 2.03751 A5 1.89290 -0.00001 0.00018 -0.00015 0.00003 1.89293 A6 1.90704 0.00000 -0.00001 -0.00002 -0.00002 1.90702 A7 1.88852 0.00000 -0.00014 0.00010 -0.00004 1.88848 A8 1.94373 0.00000 -0.00016 0.00018 0.00001 1.94375 A9 1.93625 0.00000 -0.00008 0.00010 0.00002 1.93627 A10 1.89447 -0.00000 0.00020 -0.00021 -0.00001 1.89446 A11 1.94209 -0.00000 0.00002 -0.00004 -0.00002 1.94207 A12 1.93994 -0.00000 0.00003 -0.00004 -0.00000 1.93994 A13 1.94035 0.00000 0.00003 -0.00003 -0.00000 1.94035 A14 1.88041 0.00000 -0.00003 0.00005 0.00001 1.88043 A15 1.88051 0.00000 -0.00002 0.00002 0.00000 1.88052 A16 1.87766 0.00000 -0.00004 0.00004 0.00001 1.87766 A17 1.96845 -0.00000 0.00010 -0.00011 -0.00001 1.96844 A18 1.91009 -0.00000 -0.00003 0.00002 -0.00001 1.91008 A19 1.90933 0.00000 -0.00004 0.00006 0.00003 1.90935 A20 1.90959 0.00000 0.00000 -0.00000 -0.00000 1.90959 A21 1.91026 -0.00000 -0.00003 0.00002 -0.00001 1.91025 A22 1.85251 0.00000 -0.00001 0.00002 0.00001 1.85252 A23 1.96210 -0.00000 -0.00004 0.00005 0.00001 1.96211 A24 1.90082 0.00000 -0.00008 0.00009 0.00001 1.90083 A25 1.89626 0.00000 -0.00012 0.00016 0.00004 1.89630 A26 1.91909 -0.00000 0.00005 -0.00008 -0.00003 1.91906 A27 1.92087 -0.00000 0.00013 -0.00017 -0.00003 1.92084 A28 1.86178 -0.00000 0.00005 -0.00006 -0.00000 1.86178 A29 1.92184 0.00000 0.00014 -0.00014 0.00000 1.92184 A30 1.91724 0.00000 -0.00009 -0.00001 -0.00010 1.91713 A31 1.91577 -0.00000 -0.00011 0.00022 0.00011 1.91588 A32 1.91695 -0.00000 0.00003 -0.00019 -0.00016 1.91679 A33 1.92378 0.00000 -0.00004 0.00018 0.00014 1.92391 A34 1.86756 0.00000 0.00007 -0.00005 0.00002 1.86758 D1 -0.87965 0.01166 -0.00000 0.00000 0.00000 -0.87964 D2 2.37320 0.00708 -0.00048 0.00059 0.00011 2.37331 D3 -0.04568 -0.00230 -0.00051 -0.00158 -0.00209 -0.04776 D4 2.06770 -0.00230 -0.00044 -0.00192 -0.00236 2.06534 D5 -2.16659 -0.00230 -0.00048 -0.00185 -0.00233 -2.16892 D6 2.98228 0.00230 -0.00010 -0.00209 -0.00219 2.98009 D7 -1.18753 0.00229 -0.00003 -0.00243 -0.00246 -1.18999 D8 0.86137 0.00229 -0.00007 -0.00236 -0.00243 0.85893 D9 2.86491 -0.00000 -0.00182 0.00027 -0.00155 2.86336 D10 0.74312 -0.00000 -0.00173 0.00015 -0.00158 0.74154 D11 -1.31653 -0.00000 -0.00189 0.00035 -0.00153 -1.31806 D12 3.10475 0.00000 -0.00002 -0.00023 -0.00025 3.10450 D13 0.97348 0.00000 -0.00000 -0.00023 -0.00023 0.97325 D14 -1.04810 -0.00000 0.00004 -0.00030 -0.00025 -1.04835 D15 -1.07932 0.00000 -0.00001 -0.00024 -0.00025 -1.07957 D16 3.07259 0.00000 0.00001 -0.00024 -0.00023 3.07236 D17 1.05102 -0.00000 0.00006 -0.00030 -0.00025 1.05077 D18 1.03293 -0.00000 0.00009 -0.00032 -0.00023 1.03270 D19 -1.09835 -0.00000 0.00010 -0.00031 -0.00021 -1.09856 D20 -3.11992 -0.00000 0.00015 -0.00038 -0.00023 -3.12015 D21 3.14112 -0.00000 -0.00007 0.00003 -0.00004 3.14108 D22 -1.01205 -0.00000 -0.00002 -0.00004 -0.00006 -1.01211 D23 1.01081 0.00000 -0.00007 0.00003 -0.00004 1.01077 D24 -1.04625 -0.00000 -0.00008 0.00004 -0.00004 -1.04629 D25 1.08376 -0.00000 -0.00003 -0.00003 -0.00006 1.08370 D26 3.10662 0.00000 -0.00008 0.00004 -0.00004 3.10658 D27 1.04491 0.00000 -0.00009 0.00005 -0.00003 1.04488 D28 -3.10826 -0.00000 -0.00004 -0.00001 -0.00005 -3.10831 D29 -1.08541 0.00000 -0.00009 0.00006 -0.00003 -1.08544 D30 3.14023 -0.00000 0.00012 -0.00012 0.00001 3.14024 D31 -1.02207 0.00000 0.00003 -0.00003 0.00001 -1.02206 D32 1.02392 -0.00000 0.00021 -0.00024 -0.00003 1.02388 D33 1.00994 0.00000 0.00009 -0.00006 0.00003 1.00997 D34 3.13082 0.00000 -0.00000 0.00003 0.00003 3.13086 D35 -1.10638 -0.00000 0.00017 -0.00018 -0.00001 -1.10639 D36 -1.01316 0.00000 0.00012 -0.00010 0.00002 -1.01314 D37 1.10772 0.00000 0.00003 -0.00001 0.00002 1.10775 D38 -3.12948 -0.00000 0.00021 -0.00022 -0.00002 -3.12949 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005019 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-7.039319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.310128 0.143598 3.013953 2 6 0 0.042186 -0.151922 1.896771 3 8 0 1.328924 -0.492413 1.578269 4 6 0 2.367971 0.405771 2.023985 5 6 0 6.230323 -0.148161 2.254173 6 6 0 4.882081 0.574438 2.339692 7 6 0 3.702244 -0.319056 1.934288 8 6 0 -0.880314 -0.347356 0.717418 9 1 0 -1.918805 -0.230474 1.030090 10 1 0 -0.643362 0.382530 -0.065284 11 1 0 -0.724362 -1.341633 0.285926 12 1 0 2.154871 0.724027 3.050149 13 1 0 2.357879 1.291712 1.374113 14 1 0 3.842102 -0.681281 0.907166 15 1 0 3.663488 -1.206822 2.578770 16 1 0 4.727731 0.940639 3.364259 17 1 0 4.904113 1.465731 1.696645 18 1 0 7.054248 0.511570 2.547989 19 1 0 6.252279 -1.024164 2.913523 20 1 0 6.428913 -0.496733 1.233437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208120 0.000000 3 O 2.269844 1.368602 0.000000 4 C 2.867226 2.395096 1.443959 0.000000 5 C 6.590894 6.198451 4.959745 3.908655 0.000000 6 C 5.253502 4.914099 3.787198 2.539462 1.532063 7 C 4.180772 3.664065 2.406128 1.521087 2.553960 8 C 2.416656 1.509991 2.375465 3.581295 7.277530 9 H 2.581374 2.145412 3.304066 4.446244 8.240961 10 H 3.106418 2.145990 2.712324 3.665203 7.273861 11 H 3.133630 2.144255 2.570468 3.954339 7.325709 12 H 2.532672 2.561446 2.080468 1.095313 4.243064 13 H 3.335491 2.778433 2.069670 1.098784 4.224164 14 H 4.728636 3.962184 2.608087 2.145234 2.793250 15 H 4.219317 3.832984 2.638479 2.141636 2.795490 16 H 5.112535 5.030064 4.098206 2.766023 2.162304 17 H 5.538199 5.127884 4.078030 2.768155 2.162017 18 H 7.388271 7.073423 5.893019 4.716668 1.095639 19 H 6.666254 6.352940 5.128849 4.233656 1.096634 20 H 6.999638 6.430334 5.111636 4.234469 1.096742 6 7 8 9 10 6 C 0.000000 7 C 1.534503 0.000000 8 C 6.056953 4.741457 0.000000 9 H 6.972446 5.693999 1.090821 0.000000 10 H 6.029201 4.834749 1.096129 1.789517 0.000000 11 H 6.270685 4.832971 1.095031 1.793083 1.761433 12 H 2.822198 2.174288 3.975153 4.646133 4.201506 13 H 2.796144 2.171563 3.688318 4.552520 3.450497 14 H 2.170373 1.098065 4.738008 5.779826 4.711342 15 H 2.171409 1.097719 4.984922 5.874833 5.297737 16 H 1.098939 2.164087 6.333630 7.141169 6.397022 17 H 1.099271 2.164816 6.140502 7.062126 5.920490 18 H 2.183036 3.507491 8.188163 9.130735 8.130132 19 H 2.182259 2.821127 7.493653 8.422819 7.642117 20 H 2.182635 2.820902 7.328942 8.354439 7.244091 11 12 13 14 15 11 H 0.000000 12 H 4.494203 0.000000 13 H 4.197484 1.781172 0.000000 14 H 4.655599 3.068227 2.512700 0.000000 15 H 4.952629 2.495255 3.065695 1.761351 0.000000 16 H 6.664100 2.600999 3.114503 3.074455 2.522141 17 H 6.446019 3.152845 2.572473 2.522064 3.075685 18 H 8.310118 4.929624 4.903313 3.799089 3.801456 19 H 7.461808 4.456859 4.785334 3.154678 2.616728 20 H 7.265053 4.801888 4.448780 2.613829 3.156220 16 17 18 19 20 16 H 0.000000 17 H 1.757205 0.000000 18 H 2.502614 2.501657 0.000000 19 H 2.527422 3.081870 1.770663 0.000000 20 H 3.082282 2.528011 1.770808 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8349760 0.6962894 0.6609815 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2848546190 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000115 0.000489 -0.000039 Rot= 1.000000 -0.000136 -0.000012 -0.000034 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.323466068 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002039079 0.009440359 -0.001854633 2 6 -0.002752652 -0.015897822 0.005878303 3 8 0.000128746 0.010397961 -0.010603813 4 6 0.000589083 -0.003944360 0.006580172 5 6 0.000000728 -0.000000966 -0.000000851 6 6 0.000000569 0.000001803 0.000000333 7 6 -0.000005685 0.000000376 -0.000000802 8 6 -0.000000318 0.000000688 -0.000000185 9 1 -0.000000636 -0.000000064 -0.000000314 10 1 -0.000000553 0.000000701 0.000000807 11 1 0.000000580 0.000000138 0.000000592 12 1 -0.000000348 0.000000798 0.000000237 13 1 0.000000228 0.000001363 0.000000093 14 1 0.000000435 -0.000000273 -0.000000157 15 1 0.000000910 -0.000000164 -0.000000070 16 1 0.000000273 -0.000000529 0.000000057 17 1 -0.000000024 -0.000000356 0.000000334 18 1 -0.000000291 0.000000252 -0.000000087 19 1 -0.000000462 0.000000053 -0.000000186 20 1 0.000000337 0.000000042 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.015897822 RMS 0.003345068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011670107 RMS 0.001550520 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.29D-08 DEPred=-7.04D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.33D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00116 0.00194 0.00228 0.00250 0.00297 Eigenvalues --- 0.03541 0.03992 0.04036 0.04145 0.04580 Eigenvalues --- 0.05105 0.05425 0.05490 0.05767 0.06171 Eigenvalues --- 0.06542 0.07412 0.08240 0.10698 0.10829 Eigenvalues --- 0.12794 0.13878 0.14027 0.14333 0.14679 Eigenvalues --- 0.15031 0.15481 0.16733 0.17336 0.17734 Eigenvalues --- 0.20564 0.21551 0.24230 0.25810 0.27619 Eigenvalues --- 0.29511 0.30445 0.32992 0.33966 0.34106 Eigenvalues --- 0.34324 0.34495 0.34617 0.34796 0.34838 Eigenvalues --- 0.34891 0.34983 0.35146 0.35540 0.35752 Eigenvalues --- 0.36589 0.42273 0.897611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.18910865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12038 -0.06890 -0.05148 Iteration 1 RMS(Cart)= 0.00010536 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28302 -0.00000 0.00000 -0.00000 -0.00000 2.28302 R2 2.58628 0.00000 -0.00001 0.00002 0.00000 2.58629 R3 2.85347 -0.00000 0.00001 -0.00001 -0.00000 2.85347 R4 2.72869 0.00000 0.00001 -0.00001 0.00000 2.72869 R5 2.87444 -0.00000 -0.00002 0.00001 -0.00001 2.87442 R6 2.06984 0.00000 0.00000 -0.00000 0.00000 2.06984 R7 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R8 2.89518 0.00000 0.00000 -0.00000 0.00000 2.89518 R9 2.07046 -0.00000 -0.00000 0.00000 -0.00000 2.07046 R10 2.07234 -0.00000 -0.00000 0.00000 -0.00000 2.07234 R11 2.07254 -0.00000 -0.00000 0.00000 -0.00000 2.07254 R12 2.89979 0.00000 0.00001 -0.00000 0.00001 2.89980 R13 2.07669 -0.00000 -0.00000 0.00000 -0.00000 2.07669 R14 2.07732 -0.00000 -0.00000 -0.00000 -0.00000 2.07732 R15 2.07504 0.00000 0.00000 -0.00000 0.00000 2.07504 R16 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 R17 2.06135 0.00000 -0.00000 0.00000 0.00000 2.06135 R18 2.07138 -0.00000 0.00001 -0.00000 0.00000 2.07139 R19 2.06931 -0.00000 -0.00000 -0.00000 -0.00000 2.06930 A1 2.15344 -0.00037 0.00002 -0.00002 0.00000 2.15345 A2 2.18431 0.00071 -0.00004 0.00004 -0.00000 2.18430 A3 1.93952 0.00015 0.00001 -0.00001 0.00000 1.93952 A4 2.03751 0.00000 -0.00001 0.00002 0.00000 2.03751 A5 1.89293 -0.00000 -0.00001 0.00000 -0.00000 1.89293 A6 1.90702 0.00000 -0.00000 0.00000 -0.00000 1.90702 A7 1.88848 0.00000 0.00000 -0.00000 0.00000 1.88848 A8 1.94375 0.00000 0.00001 -0.00000 0.00001 1.94376 A9 1.93627 0.00000 0.00001 -0.00001 0.00000 1.93627 A10 1.89446 -0.00000 -0.00001 0.00001 -0.00001 1.89445 A11 1.94207 -0.00000 -0.00000 -0.00000 -0.00000 1.94207 A12 1.93994 -0.00000 -0.00000 -0.00000 -0.00001 1.93994 A13 1.94035 0.00000 -0.00000 0.00001 0.00001 1.94036 A14 1.88043 0.00000 0.00000 -0.00000 0.00000 1.88043 A15 1.88052 -0.00000 0.00000 -0.00000 0.00000 1.88052 A16 1.87766 0.00000 0.00000 -0.00000 0.00000 1.87767 A17 1.96844 -0.00000 -0.00001 0.00000 -0.00000 1.96844 A18 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A19 1.90935 0.00000 0.00001 -0.00000 0.00000 1.90936 A20 1.90959 0.00000 -0.00000 -0.00000 -0.00000 1.90959 A21 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A22 1.85252 0.00000 0.00000 0.00000 0.00000 1.85253 A23 1.96211 -0.00000 0.00000 -0.00000 0.00000 1.96211 A24 1.90083 0.00000 0.00001 -0.00000 0.00000 1.90084 A25 1.89630 0.00000 0.00001 -0.00000 0.00001 1.89631 A26 1.91906 -0.00000 -0.00001 0.00000 -0.00000 1.91906 A27 1.92084 -0.00000 -0.00001 0.00000 -0.00001 1.92083 A28 1.86178 -0.00000 -0.00000 0.00000 -0.00000 1.86178 A29 1.92184 0.00000 -0.00001 0.00001 0.00001 1.92185 A30 1.91713 -0.00000 -0.00001 -0.00001 -0.00002 1.91712 A31 1.91588 -0.00000 0.00002 -0.00001 0.00001 1.91589 A32 1.91679 -0.00000 -0.00002 0.00000 -0.00002 1.91677 A33 1.92391 0.00000 0.00002 -0.00000 0.00002 1.92393 A34 1.86758 0.00000 -0.00000 0.00001 0.00001 1.86759 D1 -0.87964 0.01167 0.00000 0.00000 -0.00000 -0.87965 D2 2.37331 0.00708 0.00004 -0.00006 -0.00003 2.37328 D3 -0.04776 -0.00230 -0.00022 -0.00005 -0.00027 -0.04803 D4 2.06534 -0.00230 -0.00026 -0.00005 -0.00030 2.06504 D5 -2.16892 -0.00230 -0.00025 -0.00005 -0.00030 -2.16922 D6 2.98009 0.00230 -0.00026 0.00002 -0.00024 2.97985 D7 -1.18999 0.00230 -0.00029 0.00002 -0.00027 -1.19026 D8 0.85893 0.00230 -0.00029 0.00002 -0.00027 0.85866 D9 2.86336 0.00000 -0.00007 0.00003 -0.00005 2.86331 D10 0.74154 -0.00000 -0.00008 0.00003 -0.00005 0.74149 D11 -1.31806 -0.00000 -0.00007 0.00002 -0.00005 -1.31811 D12 3.10450 0.00000 -0.00003 0.00002 -0.00001 3.10450 D13 0.97325 0.00000 -0.00003 0.00002 -0.00001 0.97324 D14 -1.04835 -0.00000 -0.00003 0.00002 -0.00001 -1.04836 D15 -1.07957 0.00000 -0.00003 0.00002 -0.00000 -1.07957 D16 3.07236 0.00000 -0.00003 0.00002 -0.00000 3.07236 D17 1.05077 -0.00000 -0.00003 0.00002 -0.00001 1.05076 D18 1.03270 0.00000 -0.00003 0.00003 -0.00001 1.03269 D19 -1.09856 0.00000 -0.00003 0.00002 -0.00001 -1.09856 D20 -3.12015 -0.00000 -0.00004 0.00003 -0.00001 -3.12016 D21 3.14108 0.00000 -0.00000 0.00001 0.00001 3.14109 D22 -1.01211 0.00000 -0.00001 0.00001 0.00001 -1.01210 D23 1.01077 0.00000 -0.00000 0.00001 0.00001 1.01078 D24 -1.04629 0.00000 0.00000 0.00001 0.00001 -1.04628 D25 1.08370 -0.00000 -0.00001 0.00001 0.00000 1.08371 D26 3.10658 -0.00000 0.00000 0.00001 0.00001 3.10659 D27 1.04488 0.00000 0.00000 0.00001 0.00001 1.04489 D28 -3.10831 -0.00000 -0.00000 0.00001 0.00001 -3.10831 D29 -1.08544 0.00000 0.00000 0.00001 0.00001 -1.08543 D30 3.14024 -0.00000 -0.00001 0.00001 0.00000 3.14024 D31 -1.02206 0.00000 -0.00000 0.00001 0.00001 -1.02205 D32 1.02388 -0.00000 -0.00002 0.00001 -0.00000 1.02388 D33 1.00997 0.00000 -0.00000 0.00001 0.00001 1.00998 D34 3.13086 0.00000 0.00000 0.00001 0.00002 3.13087 D35 -1.10639 -0.00000 -0.00001 0.00002 0.00001 -1.10638 D36 -1.01314 0.00000 -0.00000 0.00001 0.00001 -1.01313 D37 1.10775 0.00000 0.00000 0.00001 0.00001 1.10776 D38 -3.12949 -0.00000 -0.00001 0.00002 0.00000 -3.12949 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.011446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2081 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3686 -DE/DX = 0.0 ! ! R3 R(2,8) 1.51 -DE/DX = 0.0 ! ! R4 R(3,4) 1.444 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0953 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0988 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0977 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.3833 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.1516 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.1263 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.7406 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4571 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2644 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.2017 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.3686 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.9402 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.5446 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2726 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1505 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.174 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7404 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7456 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5822 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7832 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4396 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3979 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4116 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4492 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1419 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4205 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9096 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.65 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9543 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.056 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.672 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.1134 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8437 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.7717 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8239 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2322 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0047 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -50.3999 -DE/DX = 0.0117 ! ! D2 D(8,2,3,4) 135.9806 -DE/DX = 0.0071 ! ! D3 D(1,2,8,9) -2.7366 -DE/DX = -0.0023 ! ! D4 D(1,2,8,10) 118.3353 -DE/DX = -0.0023 ! ! D5 D(1,2,8,11) -124.2702 -DE/DX = -0.0023 ! ! D6 D(3,2,8,9) 170.7467 -DE/DX = 0.0023 ! ! D7 D(3,2,8,10) -68.1813 -DE/DX = 0.0023 ! ! D8 D(3,2,8,11) 49.2131 -DE/DX = 0.0023 ! ! D9 D(2,3,4,7) 164.0585 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 42.4873 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -75.5193 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 177.8749 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 55.7629 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -60.066 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.8545 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.0335 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.2046 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.1693 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.9427 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.7716 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9707 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9896 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9127 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9481 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0917 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.994 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8669 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0933 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.191 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9224 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5597 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6641 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8669 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3848 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3913 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0486 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.4693 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01391473 RMS(Int)= 0.00405034 Iteration 2 RMS(Cart)= 0.00016291 RMS(Int)= 0.00404875 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00404875 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404875 Iteration 1 RMS(Cart)= 0.00526186 RMS(Int)= 0.00153176 Iteration 2 RMS(Cart)= 0.00199129 RMS(Int)= 0.00170247 Iteration 3 RMS(Cart)= 0.00075385 RMS(Int)= 0.00184264 Iteration 4 RMS(Cart)= 0.00028543 RMS(Int)= 0.00190388 Iteration 5 RMS(Cart)= 0.00010808 RMS(Int)= 0.00192809 Iteration 6 RMS(Cart)= 0.00004093 RMS(Int)= 0.00193740 Iteration 7 RMS(Cart)= 0.00001550 RMS(Int)= 0.00194095 Iteration 8 RMS(Cart)= 0.00000587 RMS(Int)= 0.00194229 Iteration 9 RMS(Cart)= 0.00000222 RMS(Int)= 0.00194280 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00194299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295459 0.199114 2.995780 2 6 0 0.043525 -0.139446 1.886656 3 8 0 1.330219 -0.476883 1.564735 4 6 0 2.370017 0.412275 2.026539 5 6 0 6.231065 -0.151768 2.253978 6 6 0 4.883882 0.571629 2.348963 7 6 0 3.703230 -0.313251 1.927324 8 6 0 -0.887518 -0.364481 0.719324 9 1 0 -1.923564 -0.236590 1.035791 10 1 0 -0.654280 0.343385 -0.084474 11 1 0 -0.736820 -1.370479 0.313860 12 1 0 2.155759 0.714326 3.057359 13 1 0 2.362450 1.308594 1.391002 14 1 0 3.844170 -0.659131 0.894720 15 1 0 3.661967 -1.211220 2.557371 16 1 0 4.728471 0.921537 3.379058 17 1 0 4.908434 1.473134 1.720390 18 1 0 7.055596 0.501766 2.559718 19 1 0 6.250489 -1.038323 2.899167 20 1 0 6.430751 -0.484184 1.228071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208176 0.000000 3 O 2.268853 1.368605 0.000000 4 C 2.844227 2.395105 1.443968 0.000000 5 C 6.577911 6.198445 4.959742 3.908653 0.000000 6 C 5.232850 4.914104 3.787204 2.539463 1.532066 7 C 4.170567 3.664055 2.406123 1.521082 2.553963 8 C 2.418764 1.510015 2.376070 3.594953 7.285233 9 H 2.584980 2.145425 3.305243 4.453925 8.245554 10 H 3.104437 2.146022 2.707575 3.688833 7.288450 11 H 3.138649 2.144311 2.576015 3.970380 7.334899 12 H 2.505535 2.561445 2.080486 1.095323 4.243072 13 H 3.297080 2.778472 2.069689 1.098795 4.224164 14 H 4.720971 3.962185 2.608080 2.145239 2.793253 15 H 4.224034 3.832972 2.638489 2.141647 2.795488 16 H 5.090056 5.030076 4.098227 2.766037 2.162309 17 H 5.507291 5.127904 4.078041 2.768160 2.162030 18 H 7.370195 7.073423 5.893020 4.716667 1.095644 19 H 6.662584 6.352918 5.128838 4.233649 1.096643 20 H 6.988104 6.430337 5.111636 4.234472 1.096750 6 7 8 9 10 6 C 0.000000 7 C 1.534514 0.000000 8 C 6.069685 4.747299 0.000000 9 H 6.979898 5.697502 1.090825 0.000000 10 H 6.053507 4.844212 1.096159 1.789538 0.000000 11 H 6.285358 4.840976 1.095054 1.793112 1.761480 12 H 2.822206 2.174295 3.986447 4.651006 4.231433 13 H 2.796145 2.171570 3.716533 4.569867 3.494183 14 H 2.170390 1.098075 4.744096 5.784912 4.711678 15 H 2.171420 1.097729 4.979276 5.870542 5.293970 16 H 1.098947 2.164105 6.345656 7.147148 6.426843 17 H 1.099280 2.164835 6.162144 7.075877 5.956312 18 H 2.183035 3.507497 8.199420 9.137442 8.152240 19 H 2.182266 2.821123 7.493792 8.422001 7.647684 20 H 2.182646 2.820912 7.336907 8.360195 7.252951 11 12 13 14 15 11 H 0.000000 12 H 4.498912 0.000000 13 H 4.235934 1.781185 0.000000 14 H 4.672140 3.068244 2.512714 0.000000 15 H 4.940449 2.495271 3.065717 1.761365 0.000000 16 H 6.672195 2.601014 3.114520 3.074481 2.522153 17 H 6.475597 3.152855 2.572471 2.522091 3.075707 18 H 8.322916 4.929629 4.903314 3.799100 3.801454 19 H 7.457656 4.456862 4.785335 3.154674 2.616709 20 H 7.279792 4.801904 4.448783 2.613834 3.156230 16 17 18 19 20 16 H 0.000000 17 H 1.757221 0.000000 18 H 2.502607 2.501666 0.000000 19 H 2.527427 3.081889 1.770677 0.000000 20 H 3.082297 2.528027 1.770823 1.769782 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8555520 0.6970959 0.6606830 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3574214006 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008525 -0.009231 -0.013546 Rot= 0.999984 0.005304 0.000687 0.001759 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.324611272 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000961632 0.008350483 -0.001956726 2 6 -0.000580637 -0.012817128 0.005896844 3 8 -0.000998325 0.009579337 -0.010951774 4 6 0.000651737 -0.003864507 0.006872962 5 6 -0.000001197 0.000000712 -0.000004697 6 6 -0.000016792 -0.000006013 0.000011686 7 6 -0.000086693 -0.000072030 -0.000125910 8 6 0.000135294 -0.000990149 0.000271438 9 1 0.000049248 -0.000075596 0.000073899 10 1 0.000099535 0.000022685 0.000236487 11 1 -0.000138671 -0.000004096 -0.000134635 12 1 -0.000024132 0.000023790 -0.000224412 13 1 -0.000139203 -0.000089619 0.000026630 14 1 0.000056041 -0.000029065 0.000006499 15 1 0.000042163 -0.000022469 0.000003572 16 1 -0.000005884 0.000002269 -0.000010867 17 1 -0.000006526 -0.000008383 0.000006907 18 1 -0.000000072 -0.000002476 -0.000000819 19 1 0.000001650 0.000002102 -0.000001885 20 1 0.000000831 0.000000153 0.000004801 ------------------------------------------------------------------- Cartesian Forces: Max 0.012817128 RMS 0.003028961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010996809 RMS 0.001483108 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00116 0.00194 0.00228 0.00250 0.00297 Eigenvalues --- 0.03541 0.03992 0.04036 0.04145 0.04580 Eigenvalues --- 0.05105 0.05425 0.05490 0.05767 0.06170 Eigenvalues --- 0.06542 0.07412 0.08240 0.10697 0.10829 Eigenvalues --- 0.12794 0.13872 0.14027 0.14333 0.14676 Eigenvalues --- 0.15031 0.15483 0.16733 0.17336 0.17734 Eigenvalues --- 0.20564 0.21558 0.24229 0.25820 0.27619 Eigenvalues --- 0.29511 0.30445 0.32992 0.33966 0.34113 Eigenvalues --- 0.34332 0.34494 0.34617 0.34796 0.34838 Eigenvalues --- 0.34892 0.34983 0.35146 0.35545 0.35774 Eigenvalues --- 0.36586 0.42282 0.897611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.21611490D-05 EMin= 1.15655864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01050713 RMS(Int)= 0.00008282 Iteration 2 RMS(Cart)= 0.00010883 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001385 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000254 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28312 0.00027 0.00000 0.00063 0.00063 2.28375 R2 2.58629 -0.00082 0.00000 -0.00281 -0.00281 2.58348 R3 2.85351 -0.00028 0.00000 0.00014 0.00014 2.85365 R4 2.72870 -0.00006 0.00000 0.00079 0.00079 2.72950 R5 2.87443 0.00006 0.00000 -0.00024 -0.00024 2.87419 R6 2.06986 -0.00020 0.00000 -0.00062 -0.00062 2.06924 R7 2.07642 -0.00009 0.00000 -0.00035 -0.00035 2.07607 R8 2.89519 0.00000 0.00000 -0.00002 -0.00002 2.89516 R9 2.07047 -0.00000 0.00000 -0.00001 -0.00001 2.07046 R10 2.07236 -0.00000 0.00000 -0.00000 -0.00000 2.07235 R11 2.07256 -0.00000 0.00000 -0.00003 -0.00003 2.07253 R12 2.89981 -0.00003 0.00000 0.00016 0.00016 2.89997 R13 2.07671 -0.00001 0.00000 -0.00004 -0.00004 2.07667 R14 2.07734 -0.00001 0.00000 -0.00006 -0.00006 2.07728 R15 2.07506 0.00001 0.00000 0.00001 0.00001 2.07507 R16 2.07441 0.00002 0.00000 0.00009 0.00009 2.07449 R17 2.06136 -0.00003 0.00000 -0.00004 -0.00004 2.06132 R18 2.07144 -0.00014 0.00000 -0.00015 -0.00015 2.07129 R19 2.06935 0.00003 0.00000 -0.00024 -0.00024 2.06911 A1 2.15173 0.00088 0.00000 0.00368 0.00361 2.15534 A2 2.18762 0.00003 0.00000 -0.00254 -0.00260 2.18502 A3 1.94024 -0.00063 0.00000 -0.00286 -0.00293 1.93731 A4 2.03751 -0.00011 0.00000 0.00077 0.00077 2.03828 A5 1.89292 -0.00010 0.00000 -0.00032 -0.00032 1.89261 A6 1.90703 0.00003 0.00000 -0.00021 -0.00022 1.90681 A7 1.88848 -0.00008 0.00000 -0.00152 -0.00152 1.88696 A8 1.94375 0.00012 0.00000 0.00146 0.00146 1.94521 A9 1.93627 0.00011 0.00000 0.00076 0.00076 1.93704 A10 1.89445 -0.00007 0.00000 -0.00026 -0.00027 1.89419 A11 1.94206 0.00000 0.00000 -0.00004 -0.00004 1.94202 A12 1.93994 0.00000 0.00000 -0.00007 -0.00007 1.93987 A13 1.94035 0.00000 0.00000 0.00013 0.00013 1.94049 A14 1.88043 -0.00000 0.00000 0.00000 0.00000 1.88043 A15 1.88052 -0.00000 0.00000 -0.00003 -0.00003 1.88049 A16 1.87767 -0.00000 0.00000 0.00001 0.00001 1.87768 A17 1.96843 0.00001 0.00000 0.00003 0.00003 1.96846 A18 1.91008 0.00000 0.00000 -0.00002 -0.00002 1.91005 A19 1.90936 0.00000 0.00000 0.00012 0.00012 1.90947 A20 1.90960 -0.00000 0.00000 -0.00008 -0.00008 1.90951 A21 1.91025 -0.00001 0.00000 -0.00004 -0.00004 1.91021 A22 1.85253 -0.00000 0.00000 0.00000 0.00000 1.85253 A23 1.96210 -0.00008 0.00000 -0.00026 -0.00026 1.96184 A24 1.90083 0.00007 0.00000 0.00061 0.00061 1.90144 A25 1.89631 0.00005 0.00000 0.00053 0.00053 1.89685 A26 1.91907 -0.00000 0.00000 -0.00019 -0.00019 1.91888 A27 1.92083 -0.00000 0.00000 -0.00049 -0.00049 1.92034 A28 1.86178 -0.00002 0.00000 -0.00018 -0.00018 1.86160 A29 1.92183 -0.00011 0.00000 -0.00088 -0.00088 1.92095 A30 1.91712 -0.00035 0.00000 -0.00053 -0.00053 1.91659 A31 1.91590 0.00036 0.00000 0.00111 0.00111 1.91701 A32 1.91678 0.00015 0.00000 -0.00068 -0.00068 1.91610 A33 1.92392 -0.00009 0.00000 0.00034 0.00034 1.92426 A34 1.86759 0.00003 0.00000 0.00068 0.00068 1.86827 D1 -0.81682 0.01100 0.00000 0.00000 0.00000 -0.81681 D2 2.41150 0.00766 0.00000 0.02083 0.02088 2.43237 D3 -0.06045 -0.00172 0.00000 -0.00027 -0.00029 -0.06074 D4 2.05262 -0.00182 0.00000 -0.00202 -0.00204 2.05058 D5 -2.18163 -0.00177 0.00000 -0.00085 -0.00087 -2.18250 D6 2.99227 0.00175 0.00000 -0.02124 -0.02122 2.97104 D7 -1.17785 0.00164 0.00000 -0.02299 -0.02297 -1.20082 D8 0.87109 0.00170 0.00000 -0.02182 -0.02180 0.84929 D9 2.86331 0.00003 0.00000 -0.00223 -0.00223 2.86108 D10 0.74149 -0.00006 0.00000 -0.00368 -0.00368 0.73781 D11 -1.31811 0.00006 0.00000 -0.00238 -0.00238 -1.32049 D12 3.10450 -0.00004 0.00000 0.00003 0.00003 3.10452 D13 0.97324 -0.00003 0.00000 0.00001 0.00001 0.97325 D14 -1.04836 -0.00006 0.00000 -0.00040 -0.00040 -1.04876 D15 -1.07957 -0.00000 0.00000 0.00045 0.00045 -1.07912 D16 3.07236 0.00001 0.00000 0.00044 0.00044 3.07279 D17 1.05076 -0.00003 0.00000 0.00003 0.00003 1.05079 D18 1.03269 0.00006 0.00000 0.00163 0.00163 1.03432 D19 -1.09856 0.00007 0.00000 0.00162 0.00162 -1.09695 D20 -3.12016 0.00004 0.00000 0.00121 0.00121 -3.11896 D21 3.14109 -0.00000 0.00000 0.00011 0.00011 3.14120 D22 -1.01210 -0.00000 0.00000 0.00001 0.00001 -1.01209 D23 1.01078 0.00000 0.00000 0.00007 0.00007 1.01084 D24 -1.04628 -0.00000 0.00000 0.00004 0.00004 -1.04624 D25 1.08371 -0.00000 0.00000 -0.00006 -0.00006 1.08364 D26 3.10659 0.00000 0.00000 -0.00001 -0.00001 3.10658 D27 1.04489 -0.00000 0.00000 0.00009 0.00009 1.04498 D28 -3.10831 -0.00000 0.00000 -0.00001 -0.00001 -3.10832 D29 -1.08543 0.00000 0.00000 0.00005 0.00005 -1.08538 D30 3.14024 -0.00001 0.00000 0.00006 0.00006 3.14030 D31 -1.02206 0.00002 0.00000 0.00053 0.00053 -1.02153 D32 1.02388 -0.00001 0.00000 -0.00010 -0.00010 1.02378 D33 1.00998 -0.00001 0.00000 0.00013 0.00013 1.01011 D34 3.13087 0.00002 0.00000 0.00059 0.00059 3.13146 D35 -1.10638 -0.00002 0.00000 -0.00003 -0.00003 -1.10641 D36 -1.01313 -0.00001 0.00000 0.00020 0.00020 -1.01294 D37 1.10776 0.00002 0.00000 0.00066 0.00066 1.10842 D38 -3.12949 -0.00001 0.00000 0.00004 0.00004 -3.12945 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.052537 0.001800 NO RMS Displacement 0.010531 0.001200 NO Predicted change in Energy=-3.174792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.297981 0.207960 2.992299 2 6 0 0.044682 -0.125953 1.882534 3 8 0 1.329378 -0.463745 1.559318 4 6 0 2.371867 0.420595 2.025594 5 6 0 6.230567 -0.157201 2.254872 6 6 0 4.885663 0.570230 2.351151 7 6 0 3.702480 -0.309238 1.925006 8 6 0 -0.888159 -0.371949 0.720785 9 1 0 -1.924488 -0.264391 1.043757 10 1 0 -0.674656 0.340434 -0.084398 11 1 0 -0.719780 -1.374866 0.314985 12 1 0 2.156571 0.720564 3.056458 13 1 0 2.366737 1.318385 1.392435 14 1 0 3.843789 -0.652089 0.891438 15 1 0 3.658105 -1.209313 2.551908 16 1 0 4.730298 0.916721 3.382387 17 1 0 4.913705 1.473998 1.726037 18 1 0 7.056861 0.492499 2.563995 19 1 0 6.246340 -1.046203 2.896785 20 1 0 6.430405 -0.486437 1.227986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208509 0.000000 3 O 2.270004 1.367119 0.000000 4 C 2.847424 2.394780 1.444387 0.000000 5 C 6.580203 6.197159 4.959780 3.908450 0.000000 6 C 5.235693 4.913183 3.787250 2.539202 1.532055 7 C 4.172565 3.662633 2.406078 1.520955 2.554046 8 C 2.417516 1.510089 2.372559 3.599781 7.285314 9 H 2.581755 2.144841 3.300483 4.460031 8.245193 10 H 3.102498 2.145643 2.713791 3.706723 7.307662 11 H 3.138672 2.145087 2.564675 3.963350 7.318005 12 H 2.508327 2.560227 2.080448 1.094996 4.243873 13 H 3.300505 2.778174 2.068805 1.098610 4.224965 14 H 4.723088 3.961351 2.608409 2.145580 2.792952 15 H 4.225308 3.831260 2.638953 2.141965 2.795126 16 H 5.092946 5.029088 4.098234 2.765724 2.162268 17 H 5.510711 5.127545 4.077995 2.767730 2.162083 18 H 7.372795 7.072307 5.893033 4.716377 1.095641 19 H 6.664097 6.351073 5.128800 4.233439 1.096643 20 H 6.990434 6.429295 5.111826 4.234455 1.096735 6 7 8 9 10 6 C 0.000000 7 C 1.534596 0.000000 8 C 6.073123 4.746372 0.000000 9 H 6.984556 5.695733 1.090806 0.000000 10 H 6.074689 4.859948 1.096081 1.789030 0.000000 11 H 6.272987 4.825362 1.094928 1.793205 1.761760 12 H 2.822765 2.174974 3.989904 4.655764 4.245623 13 H 2.797116 2.171865 3.728632 4.587088 3.519588 14 H 2.170329 1.098080 4.743304 5.783297 4.727970 15 H 2.171170 1.097775 4.972194 5.859415 5.303267 16 H 1.098928 2.164104 6.349162 7.151950 6.447033 17 H 1.099250 2.164852 6.170873 7.088609 5.982676 18 H 2.182990 3.507558 8.201710 9.140494 8.173950 19 H 2.182204 2.821116 7.489371 8.414711 7.662271 20 H 2.182721 2.821136 7.337012 8.359873 7.272411 11 12 13 14 15 11 H 0.000000 12 H 4.492204 0.000000 13 H 4.235693 1.780599 0.000000 14 H 4.656272 3.068908 2.513056 0.000000 15 H 4.919056 2.496719 3.066149 1.761289 0.000000 16 H 6.660607 2.601688 3.115712 3.074393 2.521769 17 H 6.468636 3.152693 2.573431 2.522206 3.075509 18 H 8.307903 4.930252 4.904274 3.798864 3.801033 19 H 7.436433 4.457934 4.785986 3.154203 2.616200 20 H 7.262783 4.802689 4.449474 2.613673 3.156100 16 17 18 19 20 16 H 0.000000 17 H 1.757183 0.000000 18 H 2.502524 2.501726 0.000000 19 H 2.527303 3.081879 1.770677 0.000000 20 H 3.082314 2.528189 1.770786 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8601200 0.6969786 0.6603450 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3561587480 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001417 0.004233 -0.004243 Rot= 0.999999 0.000894 0.000221 0.000534 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.324643702 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001794930 0.009339685 -0.002258350 2 6 -0.002332993 -0.015779364 0.006436596 3 8 0.000049225 0.010520655 -0.010691438 4 6 0.000475331 -0.004015395 0.006479308 5 6 -0.000000057 0.000007023 0.000009361 6 6 -0.000024284 -0.000023760 -0.000002662 7 6 0.000080407 -0.000026277 0.000004243 8 6 -0.000033832 -0.000027767 0.000039251 9 1 0.000010080 -0.000002493 0.000007541 10 1 -0.000000546 0.000002964 -0.000008131 11 1 -0.000008347 0.000002463 -0.000012826 12 1 0.000008499 -0.000002757 0.000001945 13 1 0.000004677 -0.000012309 0.000011793 14 1 -0.000007991 0.000005199 0.000001229 15 1 -0.000015413 0.000004923 -0.000003803 16 1 -0.000005031 0.000006992 -0.000002144 17 1 0.000002897 0.000004339 -0.000004590 18 1 0.000001695 -0.000004270 0.000000813 19 1 0.000007187 0.000000322 -0.000002110 20 1 -0.000006432 -0.000000172 -0.000006026 ------------------------------------------------------------------- Cartesian Forces: Max 0.015779364 RMS 0.003353481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011616361 RMS 0.001543491 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-05 DEPred=-3.17D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.1852D+00 1.3333D-01 Trust test= 1.02D+00 RLast= 4.44D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00194 0.00228 0.00250 0.00297 Eigenvalues --- 0.03542 0.03978 0.03998 0.04145 0.04579 Eigenvalues --- 0.05101 0.05425 0.05490 0.05763 0.06169 Eigenvalues --- 0.06544 0.07416 0.08239 0.10697 0.10843 Eigenvalues --- 0.12797 0.13869 0.14027 0.14333 0.14677 Eigenvalues --- 0.15034 0.15462 0.16733 0.17345 0.17755 Eigenvalues --- 0.20565 0.21533 0.24232 0.25751 0.27613 Eigenvalues --- 0.29509 0.30449 0.32992 0.33966 0.34107 Eigenvalues --- 0.34315 0.34496 0.34619 0.34797 0.34840 Eigenvalues --- 0.34890 0.34983 0.35146 0.35544 0.35759 Eigenvalues --- 0.36587 0.42108 0.897711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.19866041D-07 EMin= 1.15651457D-03 Quartic linear search produced a step of 0.03249. Iteration 1 RMS(Cart)= 0.00146159 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28375 -0.00000 0.00002 0.00001 0.00003 2.28378 R2 2.58348 -0.00007 -0.00009 -0.00019 -0.00028 2.58320 R3 2.85365 0.00000 0.00000 0.00011 0.00011 2.85377 R4 2.72950 -0.00001 0.00003 0.00003 0.00005 2.72955 R5 2.87419 0.00004 -0.00001 0.00017 0.00016 2.87435 R6 2.06924 -0.00000 -0.00002 0.00001 -0.00001 2.06924 R7 2.07607 -0.00002 -0.00001 -0.00005 -0.00006 2.07601 R8 2.89516 0.00000 -0.00000 -0.00000 -0.00000 2.89516 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07046 R10 2.07235 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 R11 2.07253 0.00000 -0.00000 0.00001 0.00001 2.07254 R12 2.89997 -0.00003 0.00001 -0.00012 -0.00011 2.89986 R13 2.07667 0.00000 -0.00000 0.00000 0.00000 2.07668 R14 2.07728 0.00001 -0.00000 0.00002 0.00002 2.07730 R15 2.07507 -0.00000 0.00000 -0.00002 -0.00002 2.07505 R16 2.07449 -0.00001 0.00000 -0.00002 -0.00002 2.07448 R17 2.06132 -0.00001 -0.00000 -0.00003 -0.00003 2.06129 R18 2.07129 0.00001 -0.00000 0.00002 0.00001 2.07131 R19 2.06911 0.00000 -0.00001 0.00003 0.00002 2.06914 A1 2.15534 -0.00024 0.00012 0.00030 0.00041 2.15575 A2 2.18502 0.00055 -0.00008 -0.00054 -0.00063 2.18438 A3 1.93731 0.00015 -0.00010 0.00025 0.00015 1.93746 A4 2.03828 -0.00007 0.00002 -0.00041 -0.00038 2.03789 A5 1.89261 -0.00002 -0.00001 -0.00017 -0.00018 1.89242 A6 1.90681 0.00001 -0.00001 0.00007 0.00006 1.90688 A7 1.88696 0.00001 -0.00005 0.00017 0.00012 1.88708 A8 1.94521 -0.00000 0.00005 -0.00006 -0.00002 1.94519 A9 1.93704 0.00000 0.00002 0.00002 0.00004 1.93708 A10 1.89419 0.00000 -0.00001 -0.00001 -0.00002 1.89417 A11 1.94202 0.00001 -0.00000 0.00004 0.00004 1.94205 A12 1.93987 0.00001 -0.00000 0.00008 0.00008 1.93995 A13 1.94049 -0.00001 0.00000 -0.00009 -0.00008 1.94041 A14 1.88043 -0.00001 0.00000 -0.00003 -0.00003 1.88040 A15 1.88049 0.00000 -0.00000 0.00001 0.00001 1.88050 A16 1.87768 -0.00000 0.00000 -0.00002 -0.00002 1.87766 A17 1.96846 0.00000 0.00000 0.00004 0.00004 1.96850 A18 1.91005 0.00000 -0.00000 0.00007 0.00007 1.91013 A19 1.90947 -0.00000 0.00000 -0.00008 -0.00008 1.90940 A20 1.90951 -0.00000 -0.00000 0.00002 0.00002 1.90953 A21 1.91021 -0.00000 -0.00000 -0.00003 -0.00003 1.91018 A22 1.85253 -0.00000 0.00000 -0.00003 -0.00003 1.85250 A23 1.96184 -0.00001 -0.00001 -0.00003 -0.00004 1.96180 A24 1.90144 -0.00000 0.00002 -0.00011 -0.00009 1.90135 A25 1.89685 -0.00001 0.00002 -0.00014 -0.00013 1.89672 A26 1.91888 0.00000 -0.00001 0.00008 0.00008 1.91896 A27 1.92034 0.00001 -0.00002 0.00015 0.00014 1.92048 A28 1.86160 0.00000 -0.00001 0.00005 0.00005 1.86164 A29 1.92095 -0.00002 -0.00003 -0.00021 -0.00024 1.92071 A30 1.91659 0.00000 -0.00002 0.00025 0.00024 1.91683 A31 1.91701 0.00002 0.00004 0.00005 0.00008 1.91710 A32 1.91610 0.00000 -0.00002 0.00012 0.00010 1.91619 A33 1.92426 -0.00000 0.00001 -0.00010 -0.00009 1.92417 A34 1.86827 -0.00001 0.00002 -0.00010 -0.00008 1.86820 D1 -0.81681 0.01162 0.00000 0.00000 -0.00000 -0.81681 D2 2.43237 0.00708 0.00068 0.00001 0.00069 2.43307 D3 -0.06074 -0.00228 -0.00001 0.00183 0.00182 -0.05892 D4 2.05058 -0.00229 -0.00007 0.00201 0.00194 2.05252 D5 -2.18250 -0.00228 -0.00003 0.00207 0.00204 -2.18046 D6 2.97104 0.00228 -0.00069 0.00188 0.00119 2.97224 D7 -1.20082 0.00228 -0.00075 0.00206 0.00131 -1.19951 D8 0.84929 0.00228 -0.00071 0.00212 0.00141 0.85070 D9 2.86108 -0.00000 -0.00007 0.00229 0.00222 2.86330 D10 0.73781 0.00001 -0.00012 0.00244 0.00232 0.74012 D11 -1.32049 -0.00000 -0.00008 0.00231 0.00223 -1.31826 D12 3.10452 -0.00000 0.00000 0.00005 0.00005 3.10457 D13 0.97325 -0.00000 0.00000 0.00004 0.00004 0.97329 D14 -1.04876 0.00000 -0.00001 0.00012 0.00011 -1.04865 D15 -1.07912 -0.00000 0.00001 -0.00002 -0.00000 -1.07912 D16 3.07279 -0.00000 0.00001 -0.00002 -0.00001 3.07279 D17 1.05079 0.00000 0.00000 0.00006 0.00006 1.05084 D18 1.03432 -0.00000 0.00005 -0.00006 -0.00001 1.03432 D19 -1.09695 -0.00000 0.00005 -0.00006 -0.00001 -1.09696 D20 -3.11896 0.00000 0.00004 0.00001 0.00005 -3.11890 D21 3.14120 -0.00000 0.00000 -0.00019 -0.00018 3.14102 D22 -1.01209 -0.00000 0.00000 -0.00008 -0.00008 -1.01217 D23 1.01084 -0.00000 0.00000 -0.00012 -0.00012 1.01072 D24 -1.04624 -0.00000 0.00000 -0.00015 -0.00015 -1.04639 D25 1.08364 0.00000 -0.00000 -0.00004 -0.00004 1.08361 D26 3.10658 0.00000 -0.00000 -0.00008 -0.00008 3.10650 D27 1.04498 -0.00000 0.00000 -0.00017 -0.00017 1.04481 D28 -3.10832 0.00000 -0.00000 -0.00006 -0.00006 -3.10838 D29 -1.08538 -0.00000 0.00000 -0.00011 -0.00010 -1.08548 D30 3.14030 0.00000 0.00000 -0.00020 -0.00020 3.14010 D31 -1.02153 -0.00000 0.00002 -0.00031 -0.00029 -1.02182 D32 1.02378 0.00001 -0.00000 -0.00011 -0.00011 1.02367 D33 1.01011 -0.00000 0.00000 -0.00034 -0.00034 1.00977 D34 3.13146 -0.00001 0.00002 -0.00045 -0.00043 3.13103 D35 -1.10641 0.00000 -0.00000 -0.00025 -0.00025 -1.10666 D36 -1.01294 -0.00000 0.00001 -0.00030 -0.00029 -1.01323 D37 1.10842 -0.00001 0.00002 -0.00041 -0.00039 1.10803 D38 -3.12945 0.00000 0.00000 -0.00020 -0.00020 -3.12966 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004988 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-1.166756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.299000 0.210183 2.991235 2 6 0 0.044747 -0.125034 1.882180 3 8 0 1.329311 -0.463997 1.560288 4 6 0 2.371711 0.420360 2.026812 5 6 0 6.230618 -0.157042 2.254271 6 6 0 4.885616 0.570093 2.351395 7 6 0 3.702467 -0.309230 1.925065 8 6 0 -0.887753 -0.372257 0.720339 9 1 0 -1.924029 -0.262344 1.042631 10 1 0 -0.672755 0.337795 -0.086513 11 1 0 -0.720849 -1.376425 0.316992 12 1 0 2.156828 0.719465 3.058011 13 1 0 2.366132 1.318640 1.394408 14 1 0 3.843289 -0.651198 0.891148 15 1 0 3.658348 -1.209805 2.551253 16 1 0 4.730466 0.916034 3.382850 17 1 0 4.913377 1.474214 1.726765 18 1 0 7.056932 0.492638 2.563381 19 1 0 6.246865 -1.046381 2.895704 20 1 0 6.430062 -0.485711 1.227119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208526 0.000000 3 O 2.270137 1.366972 0.000000 4 C 2.847277 2.394397 1.444414 0.000000 5 C 6.581329 6.197135 4.959703 3.908490 0.000000 6 C 5.236332 4.912980 3.787149 2.539191 1.532054 7 C 4.173518 3.662606 2.406011 1.521041 2.554033 8 C 2.417195 1.510149 2.372615 3.599892 7.284948 9 H 2.580902 2.144708 3.300432 4.459605 8.244842 10 H 3.102984 2.145873 2.713501 3.706984 7.306209 11 H 3.137970 2.145210 2.565436 3.964322 7.318664 12 H 2.508968 2.560595 2.080515 1.094993 4.243822 13 H 3.298706 2.776859 2.068891 1.098577 4.225074 14 H 4.723442 3.960797 2.608233 2.145580 2.793141 15 H 4.227358 3.831775 2.638684 2.141941 2.795189 16 H 5.093832 5.029095 4.098058 2.765548 2.162322 17 H 5.510493 5.126920 4.077978 2.767797 2.162032 18 H 7.373776 7.072219 5.892961 4.716399 1.095640 19 H 6.666066 6.351565 5.128825 4.233571 1.096642 20 H 6.991184 6.428953 5.111667 4.234464 1.096741 6 7 8 9 10 6 C 0.000000 7 C 1.534537 0.000000 8 C 6.072903 4.746099 0.000000 9 H 6.984058 5.695467 1.090789 0.000000 10 H 6.073948 4.858771 1.096088 1.789084 0.000000 11 H 6.273768 4.826026 1.094942 1.793145 1.761726 12 H 2.822746 2.175035 3.990745 4.656082 4.247381 13 H 2.797132 2.171946 3.728440 4.585710 3.519945 14 H 2.170327 1.098070 4.742335 5.782396 4.725312 15 H 2.171212 1.097767 4.971998 5.859740 5.302011 16 H 1.098929 2.164068 6.349255 7.151748 6.447142 17 H 1.099259 2.164786 6.170531 7.087580 5.981997 18 H 2.183014 3.507545 8.201394 9.140040 8.172757 19 H 2.182260 2.821257 7.489287 8.414993 7.660985 20 H 2.182666 2.821001 7.336219 8.359113 7.270062 11 12 13 14 15 11 H 0.000000 12 H 4.492991 0.000000 13 H 4.237174 1.780560 0.000000 14 H 4.656926 3.068902 2.513070 0.000000 15 H 4.919049 2.496687 3.066128 1.761304 0.000000 16 H 6.661208 2.601494 3.115457 3.074391 2.521940 17 H 6.469784 3.152843 2.573542 2.522047 3.075522 18 H 8.308642 4.930225 4.904322 3.798977 3.801162 19 H 7.436916 4.457909 4.786157 3.154615 2.616443 20 H 7.263418 4.802618 4.449628 2.613744 3.155953 16 17 18 19 20 16 H 0.000000 17 H 1.757168 0.000000 18 H 2.502646 2.501649 0.000000 19 H 2.527419 3.081884 1.770657 0.000000 20 H 3.082319 2.528100 1.770798 1.769770 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8608643 0.6969711 0.6602973 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3573842976 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000113 -0.000691 -0.000357 Rot= 1.000000 0.000239 0.000039 0.000070 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.324643825 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001903551 0.009365258 -0.002241271 2 6 -0.002568836 -0.015859618 0.006413268 3 8 0.000116031 0.010569549 -0.010658996 4 6 0.000545176 -0.004063644 0.006483643 5 6 0.000001870 0.000000035 0.000003449 6 6 -0.000002737 -0.000003993 -0.000000496 7 6 0.000010262 -0.000001797 0.000001291 8 6 -0.000002183 -0.000004626 0.000008607 9 1 0.000000131 -0.000003534 0.000000666 10 1 -0.000002114 0.000001727 0.000000089 11 1 0.000001202 0.000000609 -0.000004212 12 1 0.000001050 -0.000001565 -0.000000599 13 1 0.000001106 -0.000001911 0.000000095 14 1 0.000000261 0.000000027 -0.000000591 15 1 -0.000002881 0.000000070 -0.000001020 16 1 -0.000000486 0.000001995 -0.000000088 17 1 -0.000000086 0.000001452 -0.000000733 18 1 -0.000000190 -0.000001139 -0.000000505 19 1 0.000000722 0.000000601 -0.000000873 20 1 -0.000001851 0.000000505 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.015859618 RMS 0.003366013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011641012 RMS 0.001546409 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-07 DEPred=-1.17D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.85D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00113 0.00194 0.00227 0.00250 0.00297 Eigenvalues --- 0.03540 0.03961 0.04031 0.04145 0.04574 Eigenvalues --- 0.05099 0.05425 0.05490 0.05774 0.06169 Eigenvalues --- 0.06536 0.07374 0.08235 0.10702 0.10842 Eigenvalues --- 0.12767 0.13795 0.14030 0.14333 0.14526 Eigenvalues --- 0.15034 0.15449 0.16722 0.17351 0.17813 Eigenvalues --- 0.20589 0.21464 0.24237 0.25804 0.27502 Eigenvalues --- 0.29507 0.30449 0.33013 0.33969 0.34100 Eigenvalues --- 0.34243 0.34507 0.34622 0.34796 0.34842 Eigenvalues --- 0.34876 0.34984 0.35146 0.35551 0.35733 Eigenvalues --- 0.36588 0.42258 0.897681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.67600881D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10898 0.89102 Iteration 1 RMS(Cart)= 0.00118575 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28378 -0.00000 -0.00003 0.00003 0.00000 2.28379 R2 2.58320 -0.00000 0.00025 -0.00025 -0.00001 2.58320 R3 2.85377 -0.00000 -0.00010 0.00010 0.00000 2.85377 R4 2.72955 0.00000 -0.00005 0.00005 0.00000 2.72955 R5 2.87435 0.00001 -0.00015 0.00017 0.00002 2.87437 R6 2.06924 -0.00000 0.00000 -0.00001 -0.00000 2.06923 R7 2.07601 -0.00000 0.00006 -0.00006 -0.00001 2.07600 R8 2.89516 0.00000 0.00000 -0.00000 -0.00000 2.89516 R9 2.07046 -0.00000 0.00000 -0.00000 -0.00000 2.07046 R10 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 R11 2.07254 0.00000 -0.00001 0.00001 0.00000 2.07254 R12 2.89986 -0.00000 0.00010 -0.00010 -0.00001 2.89985 R13 2.07668 0.00000 -0.00000 0.00000 0.00000 2.07668 R14 2.07730 0.00000 -0.00002 0.00002 0.00000 2.07730 R15 2.07505 0.00000 0.00002 -0.00001 0.00000 2.07505 R16 2.07448 -0.00000 0.00001 -0.00002 -0.00000 2.07448 R17 2.06129 -0.00000 0.00003 -0.00003 0.00000 2.06129 R18 2.07131 0.00000 -0.00001 0.00004 0.00003 2.07134 R19 2.06914 0.00000 -0.00002 -0.00000 -0.00003 2.06911 A1 2.15575 -0.00035 -0.00037 0.00040 0.00003 2.15578 A2 2.18438 0.00068 0.00056 -0.00061 -0.00005 2.18433 A3 1.93746 0.00015 -0.00014 0.00015 0.00002 1.93748 A4 2.03789 0.00000 0.00034 -0.00029 0.00006 2.03795 A5 1.89242 0.00000 0.00016 -0.00012 0.00004 1.89246 A6 1.90688 0.00000 -0.00006 0.00003 -0.00002 1.90685 A7 1.88708 0.00000 -0.00011 0.00007 -0.00003 1.88704 A8 1.94519 -0.00000 0.00002 -0.00004 -0.00002 1.94517 A9 1.93708 -0.00000 -0.00004 0.00003 -0.00001 1.93707 A10 1.89417 0.00000 0.00001 0.00003 0.00004 1.89422 A11 1.94205 0.00000 -0.00003 0.00004 0.00001 1.94206 A12 1.93995 0.00000 -0.00007 0.00008 0.00001 1.93996 A13 1.94041 -0.00000 0.00007 -0.00010 -0.00002 1.94038 A14 1.88040 -0.00000 0.00003 -0.00003 -0.00000 1.88040 A15 1.88050 0.00000 -0.00001 0.00001 0.00000 1.88050 A16 1.87766 0.00000 0.00001 -0.00001 0.00000 1.87766 A17 1.96850 -0.00000 -0.00004 0.00003 -0.00000 1.96849 A18 1.91013 0.00000 -0.00007 0.00008 0.00002 1.91014 A19 1.90940 0.00000 0.00007 -0.00007 -0.00000 1.90939 A20 1.90953 0.00000 -0.00002 0.00003 0.00001 1.90954 A21 1.91018 0.00000 0.00003 -0.00003 -0.00001 1.91017 A22 1.85250 -0.00000 0.00003 -0.00004 -0.00001 1.85249 A23 1.96180 -0.00000 0.00004 -0.00004 -0.00000 1.96180 A24 1.90135 0.00000 0.00008 -0.00008 -0.00000 1.90135 A25 1.89672 -0.00000 0.00011 -0.00013 -0.00002 1.89670 A26 1.91896 -0.00000 -0.00007 0.00006 -0.00001 1.91895 A27 1.92048 0.00000 -0.00012 0.00015 0.00002 1.92050 A28 1.86164 -0.00000 -0.00004 0.00004 0.00000 1.86165 A29 1.92071 -0.00000 0.00021 -0.00022 -0.00001 1.92070 A30 1.91683 0.00000 -0.00021 0.00011 -0.00010 1.91672 A31 1.91710 0.00000 -0.00007 0.00021 0.00014 1.91723 A32 1.91619 -0.00000 -0.00009 -0.00006 -0.00015 1.91604 A33 1.92417 -0.00000 0.00008 0.00004 0.00013 1.92430 A34 1.86820 -0.00000 0.00007 -0.00007 0.00000 1.86820 D1 -0.81681 0.01164 0.00000 0.00000 0.00000 -0.81681 D2 2.43307 0.00706 -0.00062 0.00067 0.00004 2.43311 D3 -0.05892 -0.00230 -0.00162 -0.00059 -0.00221 -0.06113 D4 2.05252 -0.00230 -0.00173 -0.00074 -0.00247 2.05005 D5 -2.18046 -0.00230 -0.00182 -0.00064 -0.00245 -2.18291 D6 2.97224 0.00229 -0.00106 -0.00118 -0.00225 2.96999 D7 -1.19951 0.00229 -0.00117 -0.00134 -0.00251 -1.20202 D8 0.85070 0.00229 -0.00125 -0.00123 -0.00249 0.84821 D9 2.86330 -0.00000 -0.00198 0.00090 -0.00108 2.86222 D10 0.74012 0.00000 -0.00207 0.00100 -0.00107 0.73906 D11 -1.31826 -0.00000 -0.00199 0.00090 -0.00109 -1.31935 D12 3.10457 -0.00000 -0.00004 -0.00001 -0.00005 3.10452 D13 0.97329 0.00000 -0.00004 -0.00001 -0.00005 0.97325 D14 -1.04865 0.00000 -0.00010 0.00006 -0.00004 -1.04869 D15 -1.07912 -0.00000 0.00000 -0.00007 -0.00007 -1.07919 D16 3.07279 -0.00000 0.00001 -0.00007 -0.00006 3.07272 D17 1.05084 0.00000 -0.00005 -0.00001 -0.00006 1.05079 D18 1.03432 -0.00000 0.00001 -0.00004 -0.00003 1.03428 D19 -1.09696 -0.00000 0.00001 -0.00004 -0.00003 -1.09699 D20 -3.11890 0.00000 -0.00005 0.00003 -0.00002 -3.11892 D21 3.14102 -0.00000 0.00016 -0.00020 -0.00004 3.14098 D22 -1.01217 -0.00000 0.00007 -0.00009 -0.00002 -1.01219 D23 1.01072 -0.00000 0.00011 -0.00013 -0.00002 1.01070 D24 -1.04639 -0.00000 0.00013 -0.00015 -0.00002 -1.04641 D25 1.08361 0.00000 0.00003 -0.00004 -0.00000 1.08360 D26 3.10650 0.00000 0.00007 -0.00008 -0.00001 3.10649 D27 1.04481 -0.00000 0.00015 -0.00018 -0.00003 1.04478 D28 -3.10838 0.00000 0.00005 -0.00006 -0.00001 -3.10839 D29 -1.08548 0.00000 0.00009 -0.00011 -0.00001 -1.08550 D30 3.14010 -0.00000 0.00018 -0.00019 -0.00001 3.14009 D31 -1.02182 0.00000 0.00026 -0.00028 -0.00001 -1.02184 D32 1.02367 0.00000 0.00010 -0.00010 0.00000 1.02367 D33 1.00977 -0.00000 0.00030 -0.00033 -0.00003 1.00974 D34 3.13103 -0.00000 0.00039 -0.00042 -0.00004 3.13100 D35 -1.10666 0.00000 0.00022 -0.00024 -0.00002 -1.10668 D36 -1.01323 -0.00000 0.00026 -0.00028 -0.00002 -1.01325 D37 1.10803 -0.00000 0.00034 -0.00037 -0.00003 1.10800 D38 -3.12966 0.00000 0.00018 -0.00019 -0.00001 -3.12967 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004828 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-6.518583D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.298543 0.209477 2.991496 2 6 0 0.044888 -0.125219 1.882184 3 8 0 1.329401 -0.463765 1.559665 4 6 0 2.371840 0.420586 2.026117 5 6 0 6.230616 -0.157252 2.254755 6 6 0 4.885693 0.570114 2.351236 7 6 0 3.702531 -0.309233 1.925002 8 6 0 -0.888032 -0.372223 0.720634 9 1 0 -1.924266 -0.264899 1.043934 10 1 0 -0.675141 0.339895 -0.084979 11 1 0 -0.719423 -1.375225 0.315141 12 1 0 2.156740 0.720092 3.057152 13 1 0 2.366553 1.318608 1.393350 14 1 0 3.843558 -0.651659 0.891263 15 1 0 3.658116 -1.209533 2.551561 16 1 0 4.730336 0.916552 3.382493 17 1 0 4.913732 1.473950 1.726201 18 1 0 7.056957 0.492449 2.563743 19 1 0 6.246602 -1.046301 2.896594 20 1 0 6.430226 -0.486415 1.227793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208528 0.000000 3 O 2.270153 1.366969 0.000000 4 C 2.847362 2.394436 1.444415 0.000000 5 C 6.580820 6.197020 4.959739 3.908494 0.000000 6 C 5.236057 4.912930 3.787176 2.539196 1.532053 7 C 4.173137 3.662519 2.406055 1.521052 2.554026 8 C 2.417165 1.510149 2.372627 3.599945 7.285252 9 H 2.580892 2.144701 3.300283 4.459944 8.244985 10 H 3.102182 2.145810 2.714573 3.707740 7.308283 11 H 3.138677 2.145299 2.564620 3.963368 7.317691 12 H 2.508676 2.560277 2.080499 1.094991 4.243823 13 H 3.299542 2.777359 2.068864 1.098574 4.225064 14 H 4.723297 3.960928 2.608266 2.145590 2.793134 15 H 4.226379 3.831346 2.638739 2.141935 2.795201 16 H 5.093375 5.028880 4.098090 2.765546 2.162334 17 H 5.510687 5.127115 4.077978 2.767803 2.162030 18 H 7.373359 7.072138 5.892998 4.716410 1.095639 19 H 6.665202 6.351273 5.128899 4.233588 1.096641 20 H 6.990798 6.428937 5.111660 4.234438 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534534 0.000000 8 C 6.073118 4.746340 0.000000 9 H 6.984399 5.695533 1.090789 0.000000 10 H 6.075444 4.860598 1.096105 1.789003 0.000000 11 H 6.272746 4.825108 1.094927 1.793212 1.761730 12 H 2.822763 2.175027 3.990377 4.655949 4.247009 13 H 2.797116 2.171948 3.728777 4.587016 3.520687 14 H 2.170321 1.098071 4.742904 5.782792 4.728093 15 H 2.171225 1.097766 4.972006 5.859032 5.303696 16 H 1.098930 2.164073 6.349213 7.151812 6.447875 17 H 1.099261 2.164779 6.170898 7.088533 5.983473 18 H 2.183021 3.507543 8.201680 9.140337 8.174616 19 H 2.182266 2.821269 7.489472 8.414632 7.663018 20 H 2.182649 2.820959 7.336699 8.359450 7.272716 11 12 13 14 15 11 H 0.000000 12 H 4.492359 0.000000 13 H 4.235861 1.780584 0.000000 14 H 4.655776 3.068896 2.513083 0.000000 15 H 4.918523 2.496638 3.066119 1.761307 0.000000 16 H 6.660388 2.601507 3.115415 3.074393 2.521972 17 H 6.468486 3.152893 2.573527 2.522024 3.075528 18 H 8.307617 4.930253 4.904309 3.798962 3.801186 19 H 7.436235 4.457902 4.786160 3.154635 2.616478 20 H 7.262258 4.802592 4.449602 2.613697 3.155924 16 17 18 19 20 16 H 0.000000 17 H 1.757166 0.000000 18 H 2.502674 2.501647 0.000000 19 H 2.527440 3.081888 1.770655 0.000000 20 H 3.082317 2.528082 1.770799 1.769771 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8611398 0.6969645 0.6603130 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3572377508 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000082 0.000252 -0.000031 Rot= 1.000000 -0.000068 -0.000007 -0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.324643892 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001908504 0.009373263 -0.002237346 2 6 -0.002575335 -0.015886250 0.006412552 3 8 0.000113223 0.010584384 -0.010658772 4 6 0.000550921 -0.004069148 0.006483900 5 6 0.000001444 -0.000000131 0.000000729 6 6 -0.000002250 -0.000001787 -0.000000282 7 6 0.000003787 -0.000000483 0.000000415 8 6 0.000001421 0.000001624 0.000001040 9 1 -0.000000898 -0.000001113 -0.000000277 10 1 -0.000000155 0.000000228 0.000000859 11 1 -0.000000485 -0.000000540 -0.000000031 12 1 0.000001131 -0.000000608 -0.000000427 13 1 0.000000228 -0.000000482 -0.000000100 14 1 0.000000152 -0.000000145 -0.000000177 15 1 -0.000000978 -0.000000040 -0.000000497 16 1 -0.000000155 0.000000567 -0.000000150 17 1 0.000000046 0.000000522 -0.000000229 18 1 -0.000000110 -0.000000281 -0.000000209 19 1 -0.000000002 0.000000280 -0.000000459 20 1 -0.000000488 0.000000141 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.015886250 RMS 0.003369437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011647801 RMS 0.001547295 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.72D-08 DEPred=-6.52D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.17D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00106 0.00191 0.00226 0.00250 0.00297 Eigenvalues --- 0.03537 0.03965 0.04062 0.04147 0.04569 Eigenvalues --- 0.05096 0.05424 0.05489 0.05775 0.06180 Eigenvalues --- 0.06533 0.07340 0.08233 0.10701 0.10814 Eigenvalues --- 0.12724 0.13877 0.14031 0.14327 0.14491 Eigenvalues --- 0.15039 0.15445 0.16711 0.17356 0.17846 Eigenvalues --- 0.20594 0.21433 0.24258 0.25872 0.27407 Eigenvalues --- 0.29512 0.30459 0.33029 0.33978 0.34132 Eigenvalues --- 0.34259 0.34517 0.34629 0.34792 0.34847 Eigenvalues --- 0.34869 0.34983 0.35146 0.35549 0.35722 Eigenvalues --- 0.36604 0.42202 0.897651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.17978888D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13248 -0.08084 -0.05164 Iteration 1 RMS(Cart)= 0.00007849 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28379 -0.00000 0.00000 -0.00000 0.00000 2.28379 R2 2.58320 -0.00000 -0.00002 0.00001 -0.00000 2.58319 R3 2.85377 -0.00000 0.00001 -0.00001 -0.00000 2.85377 R4 2.72955 0.00000 0.00000 -0.00000 0.00000 2.72955 R5 2.87437 0.00000 0.00001 -0.00000 0.00001 2.87438 R6 2.06923 -0.00000 -0.00000 -0.00000 -0.00000 2.06923 R7 2.07600 -0.00000 -0.00000 0.00000 -0.00000 2.07600 R8 2.89516 0.00000 -0.00000 0.00000 0.00000 2.89516 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07046 R10 2.07235 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 R11 2.07254 0.00000 0.00000 -0.00000 0.00000 2.07254 R12 2.89985 -0.00000 -0.00001 -0.00000 -0.00001 2.89984 R13 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R14 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 R15 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 R16 2.07448 -0.00000 -0.00000 0.00000 -0.00000 2.07448 R17 2.06129 0.00000 -0.00000 0.00000 0.00000 2.06130 R18 2.07134 -0.00000 0.00000 -0.00000 0.00000 2.07134 R19 2.06911 0.00000 -0.00000 0.00000 -0.00000 2.06911 A1 2.15578 -0.00036 0.00003 -0.00002 0.00000 2.15579 A2 2.18433 0.00069 -0.00004 0.00003 -0.00001 2.18433 A3 1.93748 0.00015 0.00001 -0.00001 0.00000 1.93748 A4 2.03795 -0.00000 -0.00001 0.00001 -0.00001 2.03794 A5 1.89246 -0.00000 -0.00000 0.00000 -0.00000 1.89246 A6 1.90685 0.00000 0.00000 0.00000 0.00000 1.90686 A7 1.88704 0.00000 0.00000 -0.00000 0.00000 1.88705 A8 1.94517 -0.00000 -0.00000 -0.00000 -0.00001 1.94516 A9 1.93707 -0.00000 0.00000 -0.00000 -0.00000 1.93707 A10 1.89422 0.00000 0.00000 0.00000 0.00001 1.89422 A11 1.94206 0.00000 0.00000 -0.00000 0.00000 1.94207 A12 1.93996 0.00000 0.00001 -0.00000 0.00000 1.93996 A13 1.94038 -0.00000 -0.00001 0.00000 -0.00001 1.94038 A14 1.88040 -0.00000 -0.00000 0.00000 0.00000 1.88041 A15 1.88050 0.00000 0.00000 0.00000 0.00000 1.88050 A16 1.87766 0.00000 -0.00000 0.00000 0.00000 1.87766 A17 1.96849 0.00000 0.00000 0.00000 0.00000 1.96850 A18 1.91014 0.00000 0.00001 -0.00000 0.00001 1.91015 A19 1.90939 -0.00000 -0.00000 0.00000 -0.00000 1.90939 A20 1.90954 -0.00000 0.00000 0.00000 0.00000 1.90955 A21 1.91017 -0.00000 -0.00000 0.00000 -0.00000 1.91017 A22 1.85249 -0.00000 -0.00000 -0.00000 -0.00000 1.85248 A23 1.96180 -0.00000 -0.00000 -0.00000 -0.00000 1.96179 A24 1.90135 0.00000 -0.00000 0.00001 0.00000 1.90135 A25 1.89670 -0.00000 -0.00001 0.00000 -0.00001 1.89669 A26 1.91895 0.00000 0.00000 -0.00000 0.00000 1.91895 A27 1.92050 0.00000 0.00001 0.00000 0.00001 1.92051 A28 1.86165 -0.00000 0.00000 -0.00000 -0.00000 1.86165 A29 1.92070 0.00000 -0.00001 0.00002 0.00001 1.92070 A30 1.91672 -0.00000 -0.00000 -0.00001 -0.00001 1.91671 A31 1.91723 0.00000 0.00002 -0.00001 0.00001 1.91725 A32 1.91604 -0.00000 -0.00001 0.00000 -0.00001 1.91603 A33 1.92430 -0.00000 0.00001 -0.00001 0.00000 1.92430 A34 1.86820 0.00000 -0.00000 0.00001 0.00000 1.86820 D1 -0.81681 0.01165 0.00000 0.00000 -0.00000 -0.81681 D2 2.43311 0.00706 0.00004 -0.00004 -0.00001 2.43310 D3 -0.06113 -0.00230 -0.00020 -0.00004 -0.00024 -0.06137 D4 2.05005 -0.00230 -0.00023 -0.00003 -0.00026 2.04979 D5 -2.18291 -0.00230 -0.00022 -0.00004 -0.00025 -2.18316 D6 2.96999 0.00230 -0.00024 0.00001 -0.00022 2.96976 D7 -1.20202 0.00230 -0.00026 0.00002 -0.00025 -1.20226 D8 0.84821 0.00230 -0.00026 0.00002 -0.00024 0.84797 D9 2.86222 0.00000 -0.00003 0.00004 0.00001 2.86223 D10 0.73906 0.00000 -0.00002 0.00004 0.00002 0.73907 D11 -1.31935 -0.00000 -0.00003 0.00004 0.00001 -1.31934 D12 3.10452 -0.00000 -0.00000 0.00000 -0.00000 3.10451 D13 0.97325 -0.00000 -0.00000 0.00000 -0.00000 0.97325 D14 -1.04869 0.00000 0.00000 0.00000 0.00000 -1.04868 D15 -1.07919 -0.00000 -0.00001 0.00001 -0.00000 -1.07920 D16 3.07272 0.00000 -0.00001 0.00001 -0.00000 3.07272 D17 1.05079 0.00000 -0.00000 0.00001 0.00000 1.05079 D18 1.03428 -0.00000 -0.00000 0.00001 0.00000 1.03428 D19 -1.09699 0.00000 -0.00000 0.00001 0.00000 -1.09698 D20 -3.11892 0.00000 0.00000 0.00001 0.00001 -3.11891 D21 3.14098 -0.00000 -0.00001 0.00001 -0.00001 3.14098 D22 -1.01219 0.00000 -0.00001 0.00001 0.00000 -1.01218 D23 1.01070 -0.00000 -0.00001 0.00001 -0.00000 1.01070 D24 -1.04641 0.00000 -0.00001 0.00001 -0.00000 -1.04641 D25 1.08360 0.00000 -0.00000 0.00001 0.00001 1.08361 D26 3.10649 0.00000 -0.00001 0.00001 0.00000 3.10650 D27 1.04478 -0.00000 -0.00001 0.00001 -0.00000 1.04478 D28 -3.10839 0.00000 -0.00000 0.00001 0.00000 -3.10838 D29 -1.08550 -0.00000 -0.00001 0.00001 -0.00000 -1.08550 D30 3.14009 -0.00000 -0.00001 0.00001 0.00000 3.14009 D31 -1.02184 0.00000 -0.00002 0.00002 0.00000 -1.02184 D32 1.02367 0.00000 -0.00001 0.00001 0.00001 1.02368 D33 1.00974 -0.00000 -0.00002 0.00001 -0.00001 1.00973 D34 3.13100 -0.00000 -0.00003 0.00002 -0.00001 3.13099 D35 -1.10668 0.00000 -0.00002 0.00001 -0.00000 -1.10668 D36 -1.01325 -0.00000 -0.00002 0.00001 -0.00000 -1.01326 D37 1.10800 -0.00000 -0.00002 0.00002 -0.00000 1.10800 D38 -3.12967 0.00000 -0.00001 0.00001 0.00000 -3.12967 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.067266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2085 -DE/DX = 0.0 ! ! R2 R(2,3) 1.367 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4444 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5211 -DE/DX = 0.0 ! ! R6 R(4,12) 1.095 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0986 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5345 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0949 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.5173 -DE/DX = -0.0004 ! ! A2 A(1,2,8) 125.153 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 111.0094 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.7658 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.4301 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2547 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.1197 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.45 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.986 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.5306 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2721 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1513 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1758 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7392 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7448 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5821 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7864 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.443 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4002 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4088 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4447 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1397 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.4027 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9393 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6729 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9477 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0367 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6645 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.0478 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8201 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.8494 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.7812 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2541 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0399 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -46.7999 -DE/DX = 0.0116 ! ! D2 D(8,2,3,4) 139.407 -DE/DX = 0.0071 ! ! D3 D(1,2,8,9) -3.5025 -DE/DX = -0.0023 ! ! D4 D(1,2,8,10) 117.4592 -DE/DX = -0.0023 ! ! D5 D(1,2,8,11) -125.0714 -DE/DX = -0.0023 ! ! D6 D(3,2,8,9) 170.1679 -DE/DX = 0.0023 ! ! D7 D(3,2,8,10) -68.8704 -DE/DX = 0.0023 ! ! D8 D(3,2,8,11) 48.5989 -DE/DX = 0.0023 ! ! D9 D(2,3,4,7) 163.993 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 42.3449 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -75.5929 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 177.8757 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 55.763 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -60.0854 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.8332 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.0541 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.2056 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.26 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.8526 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.7011 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.965 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9941 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9089 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.955 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0858 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9889 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8616 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0976 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1945 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9139 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.547 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6522 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8538 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.3929 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4079 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0551 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.484 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01387241 RMS(Int)= 0.00404915 Iteration 2 RMS(Cart)= 0.00016332 RMS(Int)= 0.00404757 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00404757 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404757 Iteration 1 RMS(Cart)= 0.00524305 RMS(Int)= 0.00153038 Iteration 2 RMS(Cart)= 0.00198300 RMS(Int)= 0.00170089 Iteration 3 RMS(Cart)= 0.00075025 RMS(Int)= 0.00184081 Iteration 4 RMS(Cart)= 0.00028389 RMS(Int)= 0.00190189 Iteration 5 RMS(Cart)= 0.00010743 RMS(Int)= 0.00192603 Iteration 6 RMS(Cart)= 0.00004065 RMS(Int)= 0.00193530 Iteration 7 RMS(Cart)= 0.00001538 RMS(Int)= 0.00193883 Iteration 8 RMS(Cart)= 0.00000582 RMS(Int)= 0.00194017 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00194068 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00194087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.284915 0.264711 2.971273 2 6 0 0.046162 -0.112716 1.871905 3 8 0 1.330684 -0.448111 1.546155 4 6 0 2.373728 0.426915 2.028596 5 6 0 6.231178 -0.160805 2.254439 6 6 0 4.887250 0.567093 2.360359 7 6 0 3.703426 -0.303347 1.917976 8 6 0 -0.894525 -0.389132 0.723288 9 1 0 -1.928494 -0.270753 1.049980 10 1 0 -0.685216 0.300389 -0.102703 11 1 0 -0.730531 -1.403173 0.344150 12 1 0 2.157335 0.710092 3.063972 13 1 0 2.370968 1.335043 1.410389 14 1 0 3.845688 -0.629281 0.879078 15 1 0 3.656481 -1.213576 2.529852 16 1 0 4.730667 0.897110 3.396814 17 1 0 4.917809 1.480856 1.750031 18 1 0 7.058022 0.482492 2.575273 19 1 0 6.244642 -1.060127 2.881878 20 1 0 6.432025 -0.473680 1.222628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208583 0.000000 3 O 2.269193 1.366968 0.000000 4 C 2.825479 2.394435 1.444423 0.000000 5 C 6.569200 6.197021 4.959743 3.908496 0.000000 6 C 5.216890 4.912928 3.787179 2.539195 1.532056 7 C 4.164011 3.662519 2.406057 1.521058 2.554027 8 C 2.419208 1.510171 2.373214 3.612649 7.291927 9 H 2.584461 2.144714 3.301498 4.466938 8.248821 10 H 3.100135 2.145843 2.709768 3.730359 7.321566 11 H 3.143594 2.145359 2.570130 3.977813 7.325167 12 H 2.484259 2.560291 2.080518 1.094998 4.243820 13 H 3.261239 2.777359 2.068879 1.098583 4.225068 14 H 4.715758 3.960927 2.608267 2.145601 2.793143 15 H 4.232587 3.831344 2.638736 2.141944 2.795218 16 H 5.073172 5.028885 4.098102 2.765550 2.162345 17 H 5.480765 5.127112 4.077983 2.767804 2.162039 18 H 7.356831 7.072141 5.893004 4.716413 1.095644 19 H 6.663205 6.351283 5.128908 4.233599 1.096650 20 H 6.979990 6.428927 5.111654 4.234434 1.096752 6 7 8 9 10 6 C 0.000000 7 C 1.534538 0.000000 8 C 6.084677 4.751399 0.000000 9 H 6.990954 5.698509 1.090795 0.000000 10 H 6.098376 4.869068 1.096134 1.789028 0.000000 11 H 6.285420 4.831824 1.094952 1.793233 1.761775 12 H 2.822757 2.175032 4.000118 4.659637 4.275019 13 H 2.797118 2.171961 3.756105 4.603677 3.563736 14 H 2.170335 1.098080 4.748848 5.787825 4.728347 15 H 2.171244 1.097775 4.965384 5.854134 5.298374 16 H 1.098939 2.164089 6.359634 7.156532 6.475684 17 H 1.099272 2.164789 6.191469 7.101413 6.018307 18 H 2.183024 3.507548 8.211734 9.146111 8.195270 19 H 2.182278 2.821276 7.488488 8.413032 7.666920 20 H 2.182652 2.820953 7.344033 8.364763 7.280852 11 12 13 14 15 11 H 0.000000 12 H 4.494785 0.000000 13 H 4.272468 1.780601 0.000000 14 H 4.671919 3.068911 2.513097 0.000000 15 H 4.905009 2.496643 3.066137 1.761321 0.000000 16 H 6.665938 2.601499 3.115421 3.074418 2.522001 17 H 6.495989 3.152894 2.573523 2.522039 3.075554 18 H 8.318364 4.930250 4.904312 3.798974 3.801208 19 H 7.430396 4.457905 4.786175 3.154650 2.616495 20 H 7.275843 4.802587 4.449597 2.613691 3.155935 16 17 18 19 20 16 H 0.000000 17 H 1.757178 0.000000 18 H 2.502682 2.501652 0.000000 19 H 2.527460 3.081908 1.770668 0.000000 20 H 3.082332 2.528085 1.770815 1.769786 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8801618 0.6977745 0.6599996 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4285842027 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.46D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008438 -0.009420 -0.013976 Rot= 0.999984 0.005361 0.000718 0.001777 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325782196 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000868317 0.008217064 -0.002282629 2 6 -0.000468110 -0.012751963 0.006238944 3 8 -0.000969544 0.009664783 -0.010795629 4 6 0.000593962 -0.003970119 0.006671323 5 6 -0.000001206 -0.000000438 -0.000003873 6 6 -0.000019270 -0.000005224 0.000010578 7 6 -0.000086508 -0.000077795 -0.000132785 8 6 0.000145324 -0.000945589 0.000285133 9 1 0.000049864 -0.000065133 0.000068717 10 1 0.000094092 0.000032324 0.000226554 11 1 -0.000137860 -0.000008197 -0.000124504 12 1 -0.000019668 0.000038759 -0.000218525 13 1 -0.000136980 -0.000070778 0.000049631 14 1 0.000055643 -0.000029275 0.000005996 15 1 0.000041836 -0.000023323 0.000001899 16 1 -0.000005238 0.000003285 -0.000010035 17 1 -0.000006495 -0.000008512 0.000007314 18 1 -0.000000535 -0.000002304 -0.000000941 19 1 0.000001874 0.000002239 -0.000002052 20 1 0.000000505 0.000000194 0.000004886 ------------------------------------------------------------------- Cartesian Forces: Max 0.012751963 RMS 0.003022067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010890576 RMS 0.001467312 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00106 0.00191 0.00226 0.00250 0.00297 Eigenvalues --- 0.03537 0.03965 0.04062 0.04147 0.04569 Eigenvalues --- 0.05096 0.05424 0.05489 0.05775 0.06180 Eigenvalues --- 0.06533 0.07340 0.08233 0.10701 0.10814 Eigenvalues --- 0.12724 0.13871 0.14031 0.14327 0.14489 Eigenvalues --- 0.15039 0.15446 0.16710 0.17356 0.17847 Eigenvalues --- 0.20595 0.21440 0.24257 0.25882 0.27407 Eigenvalues --- 0.29512 0.30459 0.33029 0.33978 0.34140 Eigenvalues --- 0.34268 0.34518 0.34629 0.34792 0.34847 Eigenvalues --- 0.34870 0.34984 0.35146 0.35554 0.35743 Eigenvalues --- 0.36602 0.42211 0.897651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.72845776D-05 EMin= 1.05823070D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01056252 RMS(Int)= 0.00006523 Iteration 2 RMS(Cart)= 0.00011078 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001250 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28389 0.00025 0.00000 0.00061 0.00061 2.28450 R2 2.58319 -0.00082 0.00000 -0.00293 -0.00293 2.58026 R3 2.85381 -0.00026 0.00000 0.00013 0.00013 2.85394 R4 2.72956 -0.00008 0.00000 0.00071 0.00071 2.73027 R5 2.87438 0.00006 0.00000 0.00007 0.00007 2.87445 R6 2.06925 -0.00019 0.00000 -0.00061 -0.00061 2.06863 R7 2.07602 -0.00009 0.00000 -0.00040 -0.00040 2.07562 R8 2.89517 0.00000 0.00000 0.00001 0.00001 2.89517 R9 2.07047 -0.00000 0.00000 -0.00003 -0.00003 2.07043 R10 2.07237 -0.00000 0.00000 -0.00003 -0.00003 2.07234 R11 2.07256 -0.00000 0.00000 0.00001 0.00001 2.07257 R12 2.89986 -0.00003 0.00000 -0.00007 -0.00007 2.89979 R13 2.07669 -0.00001 0.00000 -0.00002 -0.00002 2.07667 R14 2.07732 -0.00001 0.00000 0.00001 0.00001 2.07733 R15 2.07507 0.00001 0.00000 0.00001 0.00001 2.07508 R16 2.07449 0.00002 0.00000 0.00008 0.00008 2.07458 R17 2.06130 -0.00003 0.00000 -0.00003 -0.00003 2.06127 R18 2.07139 -0.00013 0.00000 -0.00014 -0.00014 2.07125 R19 2.06916 0.00003 0.00000 -0.00018 -0.00018 2.06898 A1 2.15412 0.00083 0.00000 0.00360 0.00354 2.15766 A2 2.18754 0.00003 0.00000 -0.00264 -0.00270 2.18484 A3 1.93818 -0.00060 0.00000 -0.00253 -0.00259 1.93559 A4 2.03794 -0.00010 0.00000 0.00016 0.00016 2.03810 A5 1.89245 -0.00013 0.00000 -0.00083 -0.00083 1.89162 A6 1.90686 0.00003 0.00000 0.00003 0.00003 1.90690 A7 1.88705 -0.00006 0.00000 -0.00090 -0.00090 1.88614 A8 1.94516 0.00013 0.00000 0.00134 0.00134 1.94651 A9 1.93707 0.00012 0.00000 0.00082 0.00082 1.93789 A10 1.89422 -0.00009 0.00000 -0.00053 -0.00053 1.89369 A11 1.94206 0.00000 0.00000 0.00011 0.00011 1.94217 A12 1.93996 0.00000 0.00000 0.00005 0.00005 1.94001 A13 1.94037 0.00000 0.00000 -0.00017 -0.00017 1.94020 A14 1.88041 -0.00000 0.00000 0.00001 0.00001 1.88041 A15 1.88051 -0.00000 0.00000 -0.00001 -0.00001 1.88050 A16 1.87766 -0.00000 0.00000 0.00001 0.00001 1.87767 A17 1.96849 0.00000 0.00000 0.00004 0.00004 1.96853 A18 1.91014 0.00000 0.00000 0.00020 0.00020 1.91035 A19 1.90939 0.00000 0.00000 -0.00002 -0.00002 1.90937 A20 1.90955 -0.00000 0.00000 0.00004 0.00004 1.90959 A21 1.91017 -0.00001 0.00000 -0.00011 -0.00011 1.91006 A22 1.85248 -0.00000 0.00000 -0.00016 -0.00016 1.85232 A23 1.96179 -0.00008 0.00000 -0.00034 -0.00034 1.96145 A24 1.90135 0.00007 0.00000 0.00059 0.00059 1.90193 A25 1.89670 0.00005 0.00000 0.00023 0.00023 1.89692 A26 1.91896 -0.00000 0.00000 -0.00009 -0.00009 1.91887 A27 1.92051 -0.00000 0.00000 -0.00016 -0.00016 1.92035 A28 1.86165 -0.00002 0.00000 -0.00021 -0.00021 1.86144 A29 1.92068 -0.00010 0.00000 -0.00088 -0.00088 1.91980 A30 1.91671 -0.00033 0.00000 -0.00043 -0.00043 1.91628 A31 1.91726 0.00035 0.00000 0.00130 0.00130 1.91856 A32 1.91604 0.00014 0.00000 -0.00061 -0.00062 1.91542 A33 1.92429 -0.00009 0.00000 0.00007 0.00007 1.92437 A34 1.86820 0.00004 0.00000 0.00059 0.00059 1.86879 D1 -0.75398 0.01089 0.00000 0.00000 -0.00000 -0.75398 D2 2.47128 0.00755 0.00000 0.01969 0.01974 2.49102 D3 -0.07380 -0.00172 0.00000 0.00037 0.00035 -0.07345 D4 2.03736 -0.00182 0.00000 -0.00123 -0.00125 2.03611 D5 -2.19558 -0.00177 0.00000 -0.00000 -0.00002 -2.19560 D6 2.98219 0.00175 0.00000 -0.01942 -0.01940 2.96279 D7 -1.18984 0.00164 0.00000 -0.02102 -0.02100 -1.21084 D8 0.86041 0.00170 0.00000 -0.01979 -0.01977 0.84064 D9 2.86223 0.00005 0.00000 0.00824 0.00824 2.87047 D10 0.73908 -0.00005 0.00000 0.00709 0.00709 0.74617 D11 -1.31934 0.00008 0.00000 0.00822 0.00822 -1.31112 D12 3.10451 -0.00004 0.00000 0.00103 0.00103 3.10555 D13 0.97325 -0.00002 0.00000 0.00096 0.00096 0.97421 D14 -1.04869 -0.00006 0.00000 0.00076 0.00076 -1.04792 D15 -1.07920 -0.00000 0.00000 0.00136 0.00136 -1.07784 D16 3.07272 0.00001 0.00000 0.00129 0.00129 3.07401 D17 1.05079 -0.00002 0.00000 0.00109 0.00109 1.05188 D18 1.03429 0.00005 0.00000 0.00217 0.00217 1.03645 D19 -1.09698 0.00006 0.00000 0.00210 0.00210 -1.09488 D20 -3.11891 0.00003 0.00000 0.00190 0.00190 -3.11701 D21 3.14098 -0.00000 0.00000 -0.00025 -0.00025 3.14073 D22 -1.01218 -0.00000 0.00000 -0.00003 -0.00003 -1.01221 D23 1.01070 0.00000 0.00000 -0.00012 -0.00012 1.01058 D24 -1.04641 -0.00000 0.00000 -0.00013 -0.00013 -1.04655 D25 1.08361 -0.00000 0.00000 0.00009 0.00009 1.08370 D26 3.10650 0.00000 0.00000 -0.00001 -0.00001 3.10649 D27 1.04478 -0.00000 0.00000 -0.00020 -0.00020 1.04458 D28 -3.10838 -0.00000 0.00000 0.00002 0.00002 -3.10836 D29 -1.08550 0.00000 0.00000 -0.00008 -0.00008 -1.08557 D30 3.14009 -0.00001 0.00000 -0.00017 -0.00017 3.13992 D31 -1.02184 0.00002 0.00000 0.00029 0.00029 -1.02155 D32 1.02368 -0.00001 0.00000 -0.00012 -0.00012 1.02356 D33 1.00973 -0.00001 0.00000 -0.00048 -0.00048 1.00926 D34 3.13099 0.00002 0.00000 -0.00002 -0.00002 3.13096 D35 -1.10668 -0.00002 0.00000 -0.00043 -0.00043 -1.10711 D36 -1.01326 -0.00001 0.00000 -0.00024 -0.00024 -1.01350 D37 1.10800 0.00002 0.00000 0.00021 0.00021 1.10821 D38 -3.12967 -0.00001 0.00000 -0.00019 -0.00019 -3.12986 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.040870 0.001800 NO RMS Displacement 0.010571 0.001200 NO Predicted change in Energy=-2.924712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.291619 0.284019 2.963641 2 6 0 0.046250 -0.096663 1.867110 3 8 0 1.329089 -0.437771 1.547218 4 6 0 2.374532 0.433259 2.032809 5 6 0 6.230527 -0.165308 2.252237 6 6 0 4.888397 0.565164 2.363172 7 6 0 3.702205 -0.299913 1.916751 8 6 0 -0.892471 -0.397216 0.722862 9 1 0 -1.927157 -0.292381 1.051849 10 1 0 -0.696698 0.290084 -0.108181 11 1 0 -0.714014 -1.411152 0.350309 12 1 0 2.159275 0.712760 3.069078 13 1 0 2.372015 1.343790 1.418528 14 1 0 3.843192 -0.620538 0.876024 15 1 0 3.653707 -1.213489 2.523571 16 1 0 4.733211 0.890009 3.401457 17 1 0 4.920683 1.482197 1.757851 18 1 0 7.059201 0.474206 2.575837 19 1 0 6.242386 -1.068093 2.874687 20 1 0 6.429675 -0.472964 1.218525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208906 0.000000 3 O 2.270226 1.365416 0.000000 4 C 2.827911 2.393569 1.444799 0.000000 5 C 6.576197 6.196637 4.959373 3.908341 0.000000 6 C 5.222276 4.912278 3.786863 2.538908 1.532061 7 C 4.169842 3.661937 2.405668 1.521093 2.554033 8 C 2.417890 1.510242 2.369923 3.616484 7.289024 9 H 2.581118 2.144129 3.296917 4.471394 8.246507 10 H 3.098422 2.145535 2.715498 3.746571 7.332490 11 H 3.143489 2.146291 2.560142 3.971369 7.307263 12 H 2.490344 2.562181 2.080623 1.094674 4.244211 13 H 3.256598 2.772240 2.068384 1.098369 4.226176 14 H 4.719431 3.958972 2.608567 2.146066 2.792949 15 H 4.242851 3.833013 2.637964 2.142175 2.795050 16 H 5.080140 5.029448 4.097469 2.764992 2.162489 17 H 5.482486 5.124923 4.078013 2.767446 2.162032 18 H 7.363499 7.071751 5.892703 4.716214 1.095626 19 H 6.673031 6.352243 5.128350 4.233570 1.096634 20 H 6.985288 6.427316 5.111288 4.234204 1.096756 6 7 8 9 10 6 C 0.000000 7 C 1.534504 0.000000 8 C 6.085657 4.748251 0.000000 9 H 6.993334 5.695421 1.090778 0.000000 10 H 6.113636 4.878401 1.096057 1.788565 0.000000 11 H 6.272515 4.815763 1.094855 1.793188 1.762020 12 H 2.822799 2.175775 4.006237 4.666738 4.293043 13 H 2.798354 2.172416 3.764561 4.614584 3.585825 14 H 2.170242 1.098084 4.743399 5.782346 4.733761 15 H 2.171127 1.097818 4.957478 5.844694 5.302158 16 H 1.098928 2.164080 6.362399 7.160950 6.493180 17 H 1.099275 2.164684 6.196463 7.109183 6.038061 18 H 2.183092 3.507574 8.211089 9.146848 8.209253 19 H 2.182308 2.821395 7.482421 8.406302 7.674181 20 H 2.182537 2.820738 7.339295 8.360445 7.288868 11 12 13 14 15 11 H 0.000000 12 H 4.489821 0.000000 13 H 4.272513 1.779824 0.000000 14 H 4.655059 3.069650 2.513415 0.000000 15 H 4.882533 2.498268 3.066518 1.761223 0.000000 16 H 6.654104 2.601353 3.116596 3.074361 2.522046 17 H 6.488640 3.152258 2.574880 2.521924 3.075432 18 H 8.302434 4.930464 4.905635 3.798755 3.801110 19 H 7.408217 4.458815 4.787208 3.154535 2.616426 20 H 7.257155 4.802792 4.450304 2.613232 3.155554 16 17 18 19 20 16 H 0.000000 17 H 1.757064 0.000000 18 H 2.502952 2.501681 0.000000 19 H 2.527699 3.081916 1.770645 0.000000 20 H 3.082350 2.527961 1.770799 1.769782 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8817427 0.6977370 0.6595494 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4310455010 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001189 -0.000174 -0.004661 Rot= 0.999997 0.002073 0.000345 0.000846 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.325811938 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001723202 0.009130246 -0.002645625 2 6 -0.002294702 -0.015518160 0.006952490 3 8 0.000141522 0.010505837 -0.010632956 4 6 0.000510172 -0.004136202 0.006291175 5 6 -0.000018087 0.000000184 -0.000020079 6 6 0.000021406 0.000030204 0.000003718 7 6 -0.000056706 -0.000009683 -0.000012144 8 6 -0.000045208 -0.000052918 -0.000002019 9 1 0.000013943 0.000012917 0.000007556 10 1 -0.000008456 0.000008557 -0.000005008 11 1 0.000009261 0.000012906 0.000001257 12 1 -0.000010733 0.000016991 0.000011620 13 1 -0.000006686 0.000015740 0.000018516 14 1 -0.000007449 0.000007077 0.000004794 15 1 0.000015293 0.000003376 0.000004780 16 1 0.000003902 -0.000013880 0.000001999 17 1 0.000000017 -0.000011810 0.000002941 18 1 -0.000000263 0.000007438 0.000003437 19 1 -0.000000365 -0.000005262 0.000004922 20 1 0.000009938 -0.000003558 0.000008626 ------------------------------------------------------------------- Cartesian Forces: Max 0.015518160 RMS 0.003337063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011464559 RMS 0.001522965 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-05 DEPred=-2.92D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 1.1852D+00 1.2909D-01 Trust test= 1.02D+00 RLast= 4.30D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00190 0.00226 0.00250 0.00297 Eigenvalues --- 0.03537 0.03976 0.04008 0.04145 0.04569 Eigenvalues --- 0.05093 0.05424 0.05489 0.05768 0.06172 Eigenvalues --- 0.06534 0.07338 0.08233 0.10697 0.10802 Eigenvalues --- 0.12725 0.13870 0.14029 0.14329 0.14494 Eigenvalues --- 0.15053 0.15480 0.16712 0.17356 0.17868 Eigenvalues --- 0.20596 0.21436 0.24259 0.25902 0.27411 Eigenvalues --- 0.29521 0.30461 0.33027 0.33982 0.34149 Eigenvalues --- 0.34313 0.34519 0.34633 0.34791 0.34847 Eigenvalues --- 0.34875 0.34983 0.35146 0.35568 0.35887 Eigenvalues --- 0.36603 0.42103 0.897731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.89799688D-07 EMin= 1.05915030D-03 Quartic linear search produced a step of 0.02755. Iteration 1 RMS(Cart)= 0.00257404 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28450 -0.00001 0.00002 -0.00000 0.00002 2.28452 R2 2.58026 -0.00003 -0.00008 -0.00007 -0.00015 2.58011 R3 2.85394 0.00002 0.00000 0.00014 0.00014 2.85409 R4 2.73027 -0.00001 0.00002 0.00002 0.00004 2.73031 R5 2.87445 -0.00003 0.00000 -0.00016 -0.00016 2.87429 R6 2.06863 0.00002 -0.00002 0.00009 0.00007 2.06870 R7 2.07562 0.00000 -0.00001 0.00002 0.00001 2.07562 R8 2.89517 -0.00001 0.00000 -0.00002 -0.00002 2.89515 R9 2.07043 0.00001 -0.00000 0.00001 0.00001 2.07045 R10 2.07234 0.00001 -0.00000 0.00002 0.00002 2.07236 R11 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R12 2.89979 0.00002 -0.00000 0.00009 0.00009 2.89988 R13 2.07667 -0.00000 -0.00000 -0.00001 -0.00001 2.07666 R14 2.07733 -0.00001 0.00000 -0.00004 -0.00004 2.07729 R15 2.07508 -0.00001 0.00000 -0.00002 -0.00002 2.07506 R16 2.07458 -0.00000 0.00000 -0.00000 0.00000 2.07458 R17 2.06127 -0.00001 -0.00000 -0.00004 -0.00004 2.06123 R18 2.07125 0.00001 -0.00000 0.00002 0.00002 2.07127 R19 2.06898 -0.00001 -0.00001 -0.00001 -0.00002 2.06896 A1 2.15766 -0.00028 0.00010 0.00016 0.00025 2.15791 A2 2.18484 0.00058 -0.00007 -0.00035 -0.00042 2.18442 A3 1.93559 0.00015 -0.00007 0.00019 0.00012 1.93571 A4 2.03810 -0.00004 0.00000 -0.00034 -0.00034 2.03776 A5 1.89162 -0.00002 -0.00002 -0.00017 -0.00019 1.89143 A6 1.90690 0.00000 0.00000 -0.00001 -0.00000 1.90689 A7 1.88614 0.00001 -0.00002 0.00023 0.00020 1.88635 A8 1.94651 0.00002 0.00004 0.00016 0.00020 1.94671 A9 1.93789 0.00001 0.00002 0.00010 0.00012 1.93801 A10 1.89369 -0.00002 -0.00001 -0.00031 -0.00033 1.89337 A11 1.94217 -0.00001 0.00000 -0.00010 -0.00009 1.94208 A12 1.94001 -0.00000 0.00000 -0.00003 -0.00003 1.93998 A13 1.94020 0.00002 -0.00000 0.00016 0.00015 1.94036 A14 1.88041 0.00000 0.00000 -0.00002 -0.00002 1.88040 A15 1.88050 -0.00000 -0.00000 -0.00001 -0.00001 1.88049 A16 1.87767 -0.00001 0.00000 -0.00001 -0.00000 1.87767 A17 1.96853 0.00001 0.00000 -0.00001 -0.00001 1.96852 A18 1.91035 -0.00001 0.00001 -0.00011 -0.00010 1.91024 A19 1.90937 -0.00000 -0.00000 0.00005 0.00005 1.90942 A20 1.90959 -0.00000 0.00000 -0.00007 -0.00007 1.90953 A21 1.91006 -0.00000 -0.00000 0.00004 0.00004 1.91010 A22 1.85232 0.00001 -0.00000 0.00010 0.00009 1.85241 A23 1.96145 0.00001 -0.00001 0.00006 0.00005 1.96149 A24 1.90193 -0.00001 0.00002 -0.00007 -0.00006 1.90188 A25 1.89692 0.00001 0.00001 0.00012 0.00013 1.89705 A26 1.91887 0.00000 -0.00000 0.00003 0.00003 1.91890 A27 1.92035 -0.00002 -0.00000 -0.00017 -0.00018 1.92018 A28 1.86144 0.00000 -0.00001 0.00003 0.00003 1.86146 A29 1.91980 -0.00002 -0.00002 -0.00023 -0.00026 1.91955 A30 1.91628 0.00001 -0.00001 0.00022 0.00021 1.91649 A31 1.91856 -0.00000 0.00004 -0.00007 -0.00004 1.91853 A32 1.91542 -0.00000 -0.00002 0.00002 0.00000 1.91542 A33 1.92437 0.00002 0.00000 0.00010 0.00010 1.92447 A34 1.86879 0.00000 0.00002 -0.00002 -0.00001 1.86878 D1 -0.75398 0.01146 -0.00000 0.00000 0.00000 -0.75398 D2 2.49102 0.00697 0.00054 -0.00001 0.00053 2.49155 D3 -0.07345 -0.00225 0.00001 0.00135 0.00136 -0.07208 D4 2.03611 -0.00226 -0.00003 0.00137 0.00133 2.03744 D5 -2.19560 -0.00226 -0.00000 0.00143 0.00143 -2.19417 D6 2.96279 0.00226 -0.00053 0.00140 0.00087 2.96366 D7 -1.21084 0.00225 -0.00058 0.00142 0.00084 -1.21000 D8 0.84064 0.00225 -0.00054 0.00148 0.00094 0.84157 D9 2.87047 0.00001 0.00023 0.00435 0.00458 2.87505 D10 0.74617 0.00000 0.00020 0.00426 0.00446 0.75063 D11 -1.31112 0.00002 0.00023 0.00451 0.00473 -1.30638 D12 3.10555 0.00001 0.00003 0.00038 0.00041 3.10595 D13 0.97421 0.00000 0.00003 0.00035 0.00038 0.97458 D14 -1.04792 -0.00000 0.00002 0.00028 0.00031 -1.04762 D15 -1.07784 0.00000 0.00004 0.00036 0.00040 -1.07744 D16 3.07401 0.00000 0.00004 0.00033 0.00037 3.07438 D17 1.05188 -0.00000 0.00003 0.00027 0.00030 1.05218 D18 1.03645 0.00000 0.00006 0.00014 0.00020 1.03666 D19 -1.09488 -0.00000 0.00006 0.00011 0.00017 -1.09471 D20 -3.11701 -0.00001 0.00005 0.00005 0.00010 -3.11691 D21 3.14073 0.00000 -0.00001 0.00014 0.00013 3.14086 D22 -1.01221 0.00000 -0.00000 -0.00003 -0.00003 -1.01225 D23 1.01058 0.00000 -0.00000 0.00005 0.00005 1.01062 D24 -1.04655 -0.00000 -0.00000 0.00003 0.00003 -1.04652 D25 1.08370 -0.00001 0.00000 -0.00014 -0.00014 1.08356 D26 3.10649 -0.00000 -0.00000 -0.00005 -0.00005 3.10643 D27 1.04458 0.00000 -0.00001 0.00011 0.00010 1.04468 D28 -3.10836 -0.00000 0.00000 -0.00006 -0.00006 -3.10842 D29 -1.08557 0.00000 -0.00000 0.00002 0.00002 -1.08555 D30 3.13992 0.00000 -0.00000 -0.00000 -0.00001 3.13992 D31 -1.02155 -0.00000 0.00001 -0.00003 -0.00002 -1.02158 D32 1.02356 -0.00001 -0.00000 -0.00008 -0.00008 1.02348 D33 1.00926 0.00001 -0.00001 0.00019 0.00018 1.00943 D34 3.13096 0.00000 -0.00000 0.00016 0.00016 3.13112 D35 -1.10711 0.00000 -0.00001 0.00012 0.00011 -1.10700 D36 -1.01350 0.00000 -0.00001 0.00009 0.00008 -1.01342 D37 1.10821 -0.00000 0.00001 0.00006 0.00006 1.10827 D38 -3.12986 -0.00000 -0.00001 0.00001 0.00001 -3.12985 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009474 0.001800 NO RMS Displacement 0.002574 0.001200 NO Predicted change in Energy=-1.524170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.293544 0.289032 2.961562 2 6 0 0.045923 -0.094949 1.866667 3 8 0 1.328763 -0.438545 1.549795 4 6 0 2.374229 0.432657 2.035088 5 6 0 6.230532 -0.165059 2.250749 6 6 0 4.888322 0.564949 2.363601 7 6 0 3.701953 -0.299946 1.917144 8 6 0 -0.891601 -0.397857 0.721960 9 1 0 -1.926499 -0.289813 1.049172 10 1 0 -0.693393 0.285999 -0.111357 11 1 0 -0.714497 -1.413485 0.353415 12 1 0 2.159711 0.711370 3.071762 13 1 0 2.370750 1.343805 1.421721 14 1 0 3.842135 -0.619346 0.875944 15 1 0 3.654380 -1.214205 2.523010 16 1 0 4.733922 0.888381 3.402439 17 1 0 4.919869 1.482716 1.759391 18 1 0 7.059237 0.474326 2.574550 19 1 0 6.243078 -1.068566 2.872156 20 1 0 6.429112 -0.471464 1.216565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208915 0.000000 3 O 2.270316 1.365336 0.000000 4 C 2.827719 2.393270 1.444819 0.000000 5 C 6.578376 6.196920 4.959181 3.908305 0.000000 6 C 5.223546 4.912356 3.786785 2.538915 1.532050 7 C 4.171535 3.662120 2.405449 1.521009 2.554056 8 C 2.417706 1.510317 2.370018 3.616587 7.288084 9 H 2.580472 2.143996 3.296889 4.471046 8.246000 10 H 3.098825 2.145760 2.715420 3.746870 7.329648 11 H 3.142959 2.146324 2.560614 3.971963 7.306974 12 H 2.491782 2.563300 2.080664 1.094710 4.244264 13 H 3.253017 2.769984 2.068553 1.098372 4.226332 14 H 4.720042 3.958250 2.608410 2.145943 2.793010 15 H 4.247135 3.834642 2.637667 2.142197 2.794887 16 H 5.082225 5.030196 4.097332 2.765047 2.162399 17 H 5.481767 5.124049 4.078139 2.767474 2.162044 18 H 7.365291 7.071898 5.892519 4.716148 1.095633 19 H 6.676713 6.353241 5.127968 4.233479 1.096645 20 H 6.986950 6.427246 5.111329 4.234323 1.096747 6 7 8 9 10 6 C 0.000000 7 C 1.534549 0.000000 8 C 6.085187 4.747503 0.000000 9 H 6.992863 5.694993 1.090758 0.000000 10 H 6.112182 4.876188 1.096067 1.788557 0.000000 11 H 6.272690 4.815625 1.094847 1.793227 1.762017 12 H 2.822808 2.175870 4.007800 4.668014 4.295740 13 H 2.798558 2.172432 3.763773 4.612358 3.585840 14 H 2.170296 1.098073 4.741416 5.780635 4.729210 15 H 2.171040 1.097819 4.957434 5.845760 5.300342 16 H 1.098922 2.164066 6.362852 7.161509 6.493487 17 H 1.099255 2.164737 6.195643 7.107673 6.036599 18 H 2.183021 3.507568 8.210275 9.146263 8.206877 19 H 2.182284 2.821373 7.481767 8.406647 7.671429 20 H 2.182631 2.820926 7.337771 8.359261 7.284724 11 12 13 14 15 11 H 0.000000 12 H 4.490600 0.000000 13 H 4.273485 1.779647 0.000000 14 H 4.654739 3.069686 2.513326 0.000000 15 H 4.882002 2.498600 3.066588 1.761231 0.000000 16 H 6.654352 2.601392 3.116928 3.074362 2.521839 17 H 6.489285 3.152104 2.575136 2.522033 3.075379 18 H 8.302301 4.930391 4.905805 3.798832 3.800900 19 H 7.407488 4.458912 4.787298 3.154550 2.616194 20 H 7.256968 4.802982 4.450572 2.613492 3.155566 16 17 18 19 20 16 H 0.000000 17 H 1.757105 0.000000 18 H 2.502784 2.501646 0.000000 19 H 2.527527 3.081910 1.770650 0.000000 20 H 3.082351 2.528101 1.770791 1.769781 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8817502 0.6977331 0.6594520 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4296425029 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000004 -0.001794 -0.000427 Rot= 1.000000 0.000557 0.000064 0.000157 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325812111 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001808413 0.009147523 -0.002652807 2 6 -0.002464380 -0.015571314 0.006956696 3 8 0.000190190 0.010521404 -0.010644061 4 6 0.000469108 -0.004095587 0.006335830 5 6 -0.000004718 0.000001462 -0.000004278 6 6 0.000001055 0.000002970 -0.000000431 7 6 -0.000002884 -0.000004662 -0.000001994 8 6 -0.000003028 -0.000010664 -0.000003719 9 1 -0.000000611 -0.000001219 0.000000379 10 1 -0.000003162 0.000003630 0.000003186 11 1 0.000004990 0.000002897 0.000000121 12 1 0.000003028 0.000002164 0.000001260 13 1 -0.000002155 0.000003422 0.000005003 14 1 -0.000001183 0.000002129 0.000000754 15 1 0.000000842 0.000001113 -0.000000027 16 1 0.000000434 -0.000002355 0.000000208 17 1 0.000000524 -0.000002110 0.000000286 18 1 0.000000981 0.000001370 0.000001108 19 1 0.000000639 -0.000001068 0.000000726 20 1 0.000001916 -0.000001107 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.015571314 RMS 0.003346861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011485080 RMS 0.001525504 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-07 DEPred=-1.52D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.57D-03 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00098 0.00153 0.00224 0.00248 0.00291 Eigenvalues --- 0.03536 0.03965 0.04079 0.04144 0.04570 Eigenvalues --- 0.05068 0.05423 0.05486 0.05782 0.06165 Eigenvalues --- 0.06534 0.07347 0.08232 0.10722 0.10830 Eigenvalues --- 0.12705 0.14000 0.14140 0.14307 0.14610 Eigenvalues --- 0.15051 0.15476 0.16699 0.17322 0.17894 Eigenvalues --- 0.20530 0.21790 0.24339 0.26614 0.27573 Eigenvalues --- 0.29537 0.30469 0.33153 0.33990 0.34179 Eigenvalues --- 0.34421 0.34605 0.34716 0.34794 0.34858 Eigenvalues --- 0.34936 0.35000 0.35146 0.35578 0.36372 Eigenvalues --- 0.37693 0.42115 0.897551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.34377312D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53219 -0.53219 Iteration 1 RMS(Cart)= 0.00172314 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28452 -0.00000 0.00001 -0.00001 0.00000 2.28452 R2 2.58011 -0.00000 -0.00008 0.00005 -0.00003 2.58008 R3 2.85409 0.00000 0.00008 -0.00003 0.00004 2.85413 R4 2.73031 0.00000 0.00002 -0.00001 0.00001 2.73032 R5 2.87429 -0.00000 -0.00008 0.00003 -0.00006 2.87423 R6 2.06870 0.00000 0.00004 -0.00000 0.00003 2.06874 R7 2.07562 0.00000 0.00000 -0.00000 0.00000 2.07563 R8 2.89515 -0.00000 -0.00001 -0.00001 -0.00002 2.89514 R9 2.07045 0.00000 0.00001 0.00000 0.00001 2.07046 R10 2.07236 0.00000 0.00001 -0.00000 0.00001 2.07237 R11 2.07255 -0.00000 -0.00001 0.00000 -0.00001 2.07255 R12 2.89988 0.00000 0.00005 -0.00001 0.00004 2.89991 R13 2.07666 -0.00000 -0.00001 0.00000 -0.00001 2.07666 R14 2.07729 -0.00000 -0.00002 0.00001 -0.00001 2.07728 R15 2.07506 -0.00000 -0.00001 0.00000 -0.00001 2.07505 R16 2.07458 -0.00000 0.00000 0.00000 0.00000 2.07458 R17 2.06123 0.00000 -0.00002 0.00001 -0.00001 2.06123 R18 2.07127 -0.00000 0.00001 0.00002 0.00003 2.07130 R19 2.06896 -0.00000 -0.00001 -0.00003 -0.00004 2.06892 A1 2.15791 -0.00036 0.00014 -0.00009 0.00004 2.15795 A2 2.18442 0.00066 -0.00022 0.00012 -0.00010 2.18432 A3 1.93571 0.00014 0.00006 -0.00001 0.00005 1.93576 A4 2.03776 0.00000 -0.00018 0.00001 -0.00017 2.03759 A5 1.89143 -0.00001 -0.00010 -0.00002 -0.00012 1.89131 A6 1.90689 0.00000 -0.00000 0.00003 0.00003 1.90692 A7 1.88635 0.00000 0.00011 0.00003 0.00014 1.88649 A8 1.94671 0.00000 0.00011 -0.00002 0.00009 1.94679 A9 1.93801 0.00000 0.00007 -0.00001 0.00006 1.93807 A10 1.89337 -0.00000 -0.00017 -0.00001 -0.00018 1.89319 A11 1.94208 -0.00000 -0.00005 0.00003 -0.00002 1.94206 A12 1.93998 0.00000 -0.00002 0.00001 -0.00000 1.93998 A13 1.94036 0.00000 0.00008 -0.00002 0.00006 1.94042 A14 1.88040 -0.00000 -0.00001 -0.00001 -0.00002 1.88038 A15 1.88049 -0.00000 -0.00001 -0.00001 -0.00001 1.88048 A16 1.87767 -0.00000 -0.00000 -0.00001 -0.00001 1.87766 A17 1.96852 0.00000 -0.00000 -0.00001 -0.00001 1.96851 A18 1.91024 -0.00000 -0.00006 0.00002 -0.00003 1.91021 A19 1.90942 -0.00000 0.00003 -0.00001 0.00002 1.90944 A20 1.90953 -0.00000 -0.00004 0.00000 -0.00003 1.90949 A21 1.91010 -0.00000 0.00002 0.00000 0.00002 1.91012 A22 1.85241 0.00000 0.00005 -0.00002 0.00003 1.85245 A23 1.96149 0.00000 0.00002 -0.00000 0.00002 1.96152 A24 1.90188 -0.00000 -0.00003 0.00002 -0.00001 1.90187 A25 1.89705 0.00000 0.00007 -0.00003 0.00004 1.89710 A26 1.91890 0.00000 0.00002 -0.00000 0.00001 1.91891 A27 1.92018 -0.00000 -0.00009 0.00002 -0.00007 1.92010 A28 1.86146 0.00000 0.00001 -0.00001 0.00001 1.86147 A29 1.91955 0.00000 -0.00014 0.00007 -0.00007 1.91948 A30 1.91649 -0.00000 0.00011 -0.00019 -0.00008 1.91641 A31 1.91853 -0.00000 -0.00002 0.00013 0.00011 1.91864 A32 1.91542 -0.00000 0.00000 -0.00016 -0.00016 1.91526 A33 1.92447 0.00000 0.00005 0.00013 0.00019 1.92465 A34 1.86878 0.00000 -0.00000 0.00002 0.00002 1.86880 D1 -0.75398 0.01149 0.00000 0.00000 0.00000 -0.75398 D2 2.49155 0.00696 0.00028 -0.00021 0.00007 2.49162 D3 -0.07208 -0.00227 0.00073 -0.00274 -0.00201 -0.07409 D4 2.03744 -0.00227 0.00071 -0.00302 -0.00231 2.03514 D5 -2.19417 -0.00227 0.00076 -0.00303 -0.00227 -2.19644 D6 2.96366 0.00226 0.00046 -0.00253 -0.00207 2.96159 D7 -1.21000 0.00226 0.00045 -0.00281 -0.00237 -1.21236 D8 0.84157 0.00226 0.00050 -0.00283 -0.00233 0.83924 D9 2.87505 0.00001 0.00244 0.00137 0.00380 2.87885 D10 0.75063 0.00001 0.00237 0.00139 0.00376 0.75439 D11 -1.30638 0.00001 0.00252 0.00136 0.00388 -1.30250 D12 3.10595 0.00000 0.00022 0.00027 0.00049 3.10644 D13 0.97458 0.00000 0.00020 0.00026 0.00046 0.97505 D14 -1.04762 -0.00000 0.00016 0.00028 0.00044 -1.04718 D15 -1.07744 0.00000 0.00021 0.00028 0.00049 -1.07694 D16 3.07438 0.00000 0.00020 0.00027 0.00047 3.07485 D17 1.05218 0.00000 0.00016 0.00028 0.00044 1.05262 D18 1.03666 -0.00000 0.00011 0.00025 0.00036 1.03702 D19 -1.09471 -0.00000 0.00009 0.00024 0.00034 -1.09438 D20 -3.11691 -0.00000 0.00005 0.00026 0.00031 -3.11660 D21 3.14086 0.00000 0.00007 -0.00002 0.00005 3.14090 D22 -1.01225 0.00000 -0.00002 -0.00000 -0.00002 -1.01227 D23 1.01062 0.00000 0.00003 -0.00001 0.00001 1.01064 D24 -1.04652 -0.00000 0.00001 -0.00001 0.00001 -1.04651 D25 1.08356 -0.00000 -0.00007 0.00001 -0.00006 1.08350 D26 3.10643 -0.00000 -0.00003 0.00000 -0.00003 3.10641 D27 1.04468 0.00000 0.00006 -0.00002 0.00003 1.04471 D28 -3.10842 -0.00000 -0.00003 -0.00000 -0.00003 -3.10846 D29 -1.08555 -0.00000 0.00001 -0.00001 -0.00000 -1.08555 D30 3.13992 0.00000 -0.00000 0.00003 0.00002 3.13994 D31 -1.02158 -0.00000 -0.00001 0.00005 0.00003 -1.02155 D32 1.02348 -0.00000 -0.00004 0.00005 0.00001 1.02349 D33 1.00943 0.00000 0.00009 -0.00000 0.00009 1.00952 D34 3.13112 -0.00000 0.00009 0.00001 0.00010 3.13122 D35 -1.10700 0.00000 0.00006 0.00002 0.00007 -1.10693 D36 -1.01342 0.00000 0.00004 0.00001 0.00006 -1.01336 D37 1.10827 -0.00000 0.00003 0.00003 0.00007 1.10833 D38 -3.12985 -0.00000 0.00000 0.00003 0.00004 -3.12981 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008866 0.001800 NO RMS Displacement 0.001723 0.001200 NO Predicted change in Energy=-1.050753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.295099 0.293724 2.959838 2 6 0 0.045513 -0.093478 1.866433 3 8 0 1.328399 -0.439283 1.552239 4 6 0 2.373976 0.432189 2.036820 5 6 0 6.230502 -0.164992 2.249650 6 6 0 4.888261 0.564732 2.363833 7 6 0 3.701729 -0.300091 1.917602 8 6 0 -0.890845 -0.398415 0.721282 9 1 0 -1.926063 -0.290401 1.047479 10 1 0 -0.692349 0.284639 -0.112650 11 1 0 -0.712831 -1.414334 0.354045 12 1 0 2.160212 0.710720 3.073716 13 1 0 2.369760 1.343527 1.423736 14 1 0 3.841289 -0.618853 0.876128 15 1 0 3.654762 -1.214710 2.522975 16 1 0 4.734487 0.887416 3.402992 17 1 0 4.919263 1.482896 1.760213 18 1 0 7.059303 0.474322 2.573360 19 1 0 6.243587 -1.068893 2.870482 20 1 0 6.428528 -0.470716 1.215162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208915 0.000000 3 O 2.270326 1.365319 0.000000 4 C 2.827560 2.393136 1.444823 0.000000 5 C 6.580141 6.197263 4.959055 3.908288 0.000000 6 C 5.224547 4.912521 3.786733 2.538924 1.532040 7 C 4.172949 3.662407 2.405319 1.520978 2.554056 8 C 2.417665 1.510339 2.370064 3.616573 7.287248 9 H 2.580380 2.143962 3.296736 4.471159 8.245635 10 H 3.098075 2.145736 2.716494 3.747578 7.328608 11 H 3.143583 2.146407 2.559886 3.971115 7.305070 12 H 2.493071 2.564414 2.080700 1.094728 4.244199 13 H 3.250103 2.768229 2.068660 1.098374 4.226475 14 H 4.720630 3.957858 2.608446 2.145904 2.793007 15 H 4.250602 3.835999 2.637343 2.142203 2.794826 16 H 5.083856 5.030870 4.097176 2.765081 2.162365 17 H 5.481132 5.123444 4.078275 2.767487 2.162043 18 H 7.366764 7.072157 5.892421 4.716136 1.095638 19 H 6.679755 6.354185 5.127694 4.233454 1.096650 20 H 6.988235 6.427235 5.111353 4.234354 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534568 0.000000 8 C 6.084710 4.746850 0.000000 9 H 6.992786 5.694668 1.090755 0.000000 10 H 6.111844 4.875629 1.096086 1.788468 0.000000 11 H 6.271219 4.813999 1.094826 1.793323 1.762025 12 H 2.822676 2.175917 4.009124 4.669638 4.297857 13 H 2.798777 2.172447 3.762891 4.611440 3.585839 14 H 2.170320 1.098068 4.739796 5.779238 4.727352 15 H 2.171004 1.097820 4.957316 5.846113 5.300183 16 H 1.098919 2.164058 6.363120 7.162305 6.494123 17 H 1.099247 2.164764 6.194842 7.107113 6.036028 18 H 2.183002 3.507569 8.209551 9.146033 8.206019 19 H 2.182277 2.821361 7.481225 8.406698 7.670615 20 H 2.182663 2.820987 7.336373 8.358219 7.282894 11 12 13 14 15 11 H 0.000000 12 H 4.490750 0.000000 13 H 4.272283 1.779547 0.000000 14 H 4.652459 3.069719 2.513206 0.000000 15 H 4.880571 2.498855 3.066615 1.761233 0.000000 16 H 6.653376 2.601257 3.117279 3.074360 2.521740 17 H 6.487814 3.151811 2.575385 2.522098 3.075361 18 H 8.300509 4.930247 4.906013 3.798847 3.800825 19 H 7.405642 4.458955 4.787419 3.154523 2.616112 20 H 7.254719 4.802972 4.450683 2.613559 3.155580 16 17 18 19 20 16 H 0.000000 17 H 1.757118 0.000000 18 H 2.502740 2.501640 0.000000 19 H 2.527468 3.081909 1.770647 0.000000 20 H 3.082353 2.528154 1.770784 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8813405 0.6977328 0.6593743 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4276632850 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000042 -0.001785 -0.000259 Rot= 1.000000 0.000537 0.000052 0.000153 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325812239 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001839111 0.009152511 -0.002670956 2 6 -0.002523667 -0.015592911 0.006993826 3 8 0.000218944 0.010514884 -0.010678866 4 6 0.000445985 -0.004069433 0.006361714 5 6 0.000005556 -0.000000786 0.000002143 6 6 -0.000009848 -0.000005822 -0.000001810 7 6 0.000014349 -0.000003376 0.000002035 8 6 0.000012661 0.000010330 -0.000004797 9 1 -0.000004963 -0.000004628 -0.000002932 10 1 -0.000000303 0.000000721 0.000004380 11 1 0.000000230 -0.000003049 0.000001984 12 1 0.000007794 -0.000001867 -0.000002129 13 1 0.000000019 -0.000000874 0.000001238 14 1 0.000000419 -0.000000530 -0.000000595 15 1 -0.000004149 0.000000643 -0.000001836 16 1 -0.000000420 0.000002074 -0.000000250 17 1 0.000000430 0.000001388 -0.000000933 18 1 -0.000000662 -0.000000514 -0.000000074 19 1 -0.000000019 0.000001128 -0.000001048 20 1 -0.000001467 0.000000111 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.015592911 RMS 0.003353074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011497078 RMS 0.001527081 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-07 DEPred=-1.05D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.68D-03 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00080 0.00103 0.00223 0.00247 0.00290 Eigenvalues --- 0.03542 0.03962 0.04132 0.04210 0.04578 Eigenvalues --- 0.05072 0.05427 0.05488 0.05810 0.06199 Eigenvalues --- 0.06538 0.07364 0.08232 0.10738 0.10955 Eigenvalues --- 0.12741 0.14014 0.14249 0.14354 0.14761 Eigenvalues --- 0.15262 0.15489 0.16750 0.17325 0.17957 Eigenvalues --- 0.20502 0.22092 0.24406 0.26690 0.28277 Eigenvalues --- 0.29620 0.30552 0.33270 0.33994 0.34184 Eigenvalues --- 0.34343 0.34601 0.34769 0.34811 0.34863 Eigenvalues --- 0.34980 0.35146 0.35168 0.35583 0.36303 Eigenvalues --- 0.40348 0.42072 0.897111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.67660888D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67171 -0.43835 -0.23336 Iteration 1 RMS(Cart)= 0.00172992 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28452 -0.00000 0.00000 -0.00001 -0.00000 2.28451 R2 2.58008 0.00000 -0.00006 0.00005 -0.00001 2.58007 R3 2.85413 -0.00000 0.00006 -0.00005 0.00001 2.85413 R4 2.73032 0.00000 0.00001 -0.00001 -0.00000 2.73032 R5 2.87423 0.00001 -0.00008 0.00005 -0.00002 2.87421 R6 2.06874 -0.00000 0.00004 -0.00002 0.00002 2.06875 R7 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 R8 2.89514 0.00000 -0.00002 0.00001 -0.00000 2.89513 R9 2.07046 -0.00000 0.00001 -0.00001 0.00000 2.07046 R10 2.07237 -0.00000 0.00001 -0.00001 0.00000 2.07237 R11 2.07255 0.00000 -0.00001 0.00001 -0.00000 2.07254 R12 2.89991 -0.00001 0.00004 -0.00004 0.00000 2.89992 R13 2.07666 0.00000 -0.00001 0.00000 -0.00000 2.07665 R14 2.07728 0.00000 -0.00002 0.00001 -0.00001 2.07727 R15 2.07505 0.00000 -0.00001 0.00001 -0.00001 2.07504 R16 2.07458 -0.00000 0.00000 -0.00000 0.00000 2.07458 R17 2.06123 0.00000 -0.00001 0.00001 0.00000 2.06123 R18 2.07130 -0.00000 0.00003 -0.00001 0.00001 2.07132 R19 2.06892 0.00000 -0.00003 0.00001 -0.00002 2.06890 A1 2.15795 -0.00038 0.00009 -0.00013 -0.00004 2.15792 A2 2.18432 0.00068 -0.00017 0.00019 0.00002 2.18434 A3 1.93576 0.00014 0.00006 -0.00003 0.00003 1.93579 A4 2.03759 0.00001 -0.00019 0.00006 -0.00013 2.03746 A5 1.89131 -0.00001 -0.00013 -0.00002 -0.00014 1.89116 A6 1.90692 0.00001 0.00002 0.00005 0.00007 1.90698 A7 1.88649 0.00000 0.00014 -0.00000 0.00014 1.88663 A8 1.94679 -0.00000 0.00010 -0.00006 0.00004 1.94683 A9 1.93807 0.00000 0.00007 -0.00002 0.00004 1.93811 A10 1.89319 0.00000 -0.00020 0.00006 -0.00014 1.89304 A11 1.94206 0.00000 -0.00003 0.00002 -0.00001 1.94204 A12 1.93998 0.00000 -0.00001 0.00001 0.00000 1.93998 A13 1.94042 -0.00000 0.00008 -0.00005 0.00002 1.94044 A14 1.88038 -0.00000 -0.00002 0.00001 -0.00001 1.88037 A15 1.88048 0.00000 -0.00001 0.00001 -0.00000 1.88047 A16 1.87766 0.00000 -0.00001 0.00000 -0.00000 1.87765 A17 1.96851 0.00000 -0.00001 0.00001 0.00000 1.96851 A18 1.91021 0.00000 -0.00004 0.00003 -0.00001 1.91020 A19 1.90944 -0.00000 0.00002 -0.00002 0.00000 1.90944 A20 1.90949 -0.00000 -0.00004 0.00003 -0.00001 1.90948 A21 1.91012 -0.00000 0.00002 -0.00001 0.00001 1.91013 A22 1.85245 -0.00000 0.00004 -0.00003 0.00001 1.85246 A23 1.96152 -0.00000 0.00003 -0.00002 0.00000 1.96152 A24 1.90187 0.00000 -0.00002 0.00001 -0.00001 1.90186 A25 1.89710 -0.00000 0.00006 -0.00005 0.00001 1.89711 A26 1.91891 0.00000 0.00002 0.00000 0.00002 1.91893 A27 1.92010 0.00000 -0.00009 0.00007 -0.00002 1.92008 A28 1.86147 -0.00000 0.00001 -0.00001 -0.00000 1.86147 A29 1.91948 0.00001 -0.00011 0.00011 0.00000 1.91948 A30 1.91641 -0.00000 -0.00000 -0.00006 -0.00006 1.91634 A31 1.91864 -0.00000 0.00007 -0.00002 0.00004 1.91868 A32 1.91526 -0.00000 -0.00011 0.00002 -0.00009 1.91518 A33 1.92465 -0.00000 0.00015 -0.00007 0.00008 1.92473 A34 1.86880 0.00000 0.00001 0.00002 0.00002 1.86882 D1 -0.75398 0.01150 0.00000 0.00000 -0.00000 -0.75398 D2 2.49162 0.00695 0.00017 -0.00027 -0.00011 2.49151 D3 -0.07409 -0.00228 -0.00103 -0.00016 -0.00119 -0.07528 D4 2.03514 -0.00228 -0.00124 -0.00010 -0.00133 2.03380 D5 -2.19644 -0.00228 -0.00119 -0.00013 -0.00132 -2.19776 D6 2.96159 0.00227 -0.00119 0.00011 -0.00108 2.96050 D7 -1.21236 0.00227 -0.00139 0.00017 -0.00123 -1.21359 D8 0.83924 0.00227 -0.00135 0.00013 -0.00121 0.83803 D9 2.87885 0.00000 0.00362 0.00004 0.00366 2.88251 D10 0.75439 0.00001 0.00356 0.00009 0.00366 0.75804 D11 -1.30250 0.00000 0.00371 -0.00000 0.00371 -1.29880 D12 3.10644 -0.00000 0.00042 -0.00009 0.00033 3.10677 D13 0.97505 -0.00000 0.00040 -0.00008 0.00031 0.97536 D14 -1.04718 -0.00000 0.00037 -0.00005 0.00032 -1.04686 D15 -1.07694 -0.00000 0.00042 -0.00008 0.00035 -1.07660 D16 3.07485 0.00000 0.00040 -0.00007 0.00033 3.07518 D17 1.05262 0.00000 0.00037 -0.00004 0.00033 1.05295 D18 1.03702 -0.00000 0.00029 -0.00006 0.00023 1.03724 D19 -1.09438 0.00000 0.00027 -0.00006 0.00021 -1.09417 D20 -3.11660 0.00000 0.00023 -0.00003 0.00021 -3.11639 D21 3.14090 -0.00000 0.00006 -0.00003 0.00003 3.14093 D22 -1.01227 0.00000 -0.00002 0.00003 0.00001 -1.01226 D23 1.01064 -0.00000 0.00002 -0.00000 0.00001 1.01065 D24 -1.04651 -0.00000 0.00001 -0.00000 0.00001 -1.04650 D25 1.08350 0.00000 -0.00007 0.00006 -0.00001 1.08349 D26 3.10641 0.00000 -0.00003 0.00003 -0.00000 3.10641 D27 1.04471 -0.00000 0.00005 -0.00002 0.00002 1.04474 D28 -3.10846 0.00000 -0.00004 0.00004 0.00000 -3.10845 D29 -1.08555 -0.00000 0.00001 0.00000 0.00001 -1.08554 D30 3.13994 -0.00000 0.00001 -0.00000 0.00001 3.13995 D31 -1.02155 0.00000 0.00002 -0.00000 0.00001 -1.02153 D32 1.02349 0.00000 -0.00001 0.00003 0.00001 1.02350 D33 1.00952 -0.00000 0.00010 -0.00007 0.00003 1.00956 D34 3.13122 -0.00000 0.00010 -0.00007 0.00003 3.13126 D35 -1.10693 0.00000 0.00007 -0.00004 0.00003 -1.10690 D36 -1.01336 -0.00000 0.00006 -0.00004 0.00002 -1.01334 D37 1.10833 -0.00000 0.00006 -0.00004 0.00002 1.10836 D38 -3.12981 0.00000 0.00003 -0.00001 0.00002 -3.12979 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007903 0.001800 NO RMS Displacement 0.001729 0.001200 NO Predicted change in Energy=-2.111721D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.296589 0.297906 2.958301 2 6 0 0.045076 -0.092235 1.866273 3 8 0 1.328043 -0.440039 1.554645 4 6 0 2.373687 0.431679 2.038637 5 6 0 6.230470 -0.164846 2.248503 6 6 0 4.888162 0.564539 2.364027 7 6 0 3.701495 -0.300261 1.918103 8 6 0 -0.890045 -0.398841 0.720552 9 1 0 -1.925612 -0.290106 1.045399 10 1 0 -0.690522 0.282962 -0.114167 11 1 0 -0.711754 -1.415324 0.355040 12 1 0 2.160694 0.709903 3.075785 13 1 0 2.368749 1.343256 1.425915 14 1 0 3.840396 -0.618408 0.876356 15 1 0 3.655135 -1.215230 2.522994 16 1 0 4.735035 0.886564 3.403485 17 1 0 4.918571 1.483066 1.760934 18 1 0 7.059353 0.474448 2.572051 19 1 0 6.244156 -1.069114 2.868792 20 1 0 6.427885 -0.469918 1.213707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208913 0.000000 3 O 2.270297 1.365315 0.000000 4 C 2.827376 2.393037 1.444823 0.000000 5 C 6.581827 6.197618 4.958927 3.908280 0.000000 6 C 5.225505 4.912697 3.786650 2.538920 1.532037 7 C 4.174266 3.662699 2.405184 1.520966 2.554058 8 C 2.417679 1.510343 2.370090 3.616499 7.286365 9 H 2.580440 2.143968 3.296678 4.471183 8.245291 10 H 3.097655 2.145698 2.717033 3.747807 7.326859 11 H 3.143960 2.146434 2.559493 3.970626 7.303654 12 H 2.494350 2.565577 2.080755 1.094738 4.244132 13 H 3.247305 2.766587 2.068763 1.098374 4.226572 14 H 4.721099 3.957430 2.608411 2.145884 2.793019 15 H 4.253845 3.837308 2.637040 2.142200 2.794816 16 H 5.085464 5.031579 4.097033 2.765084 2.162353 17 H 5.480528 5.122853 4.078330 2.767483 2.162040 18 H 7.368191 7.072434 5.892309 4.716123 1.095640 19 H 6.682672 6.355150 5.127463 4.233446 1.096652 20 H 6.989401 6.427188 5.111313 4.234372 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534570 0.000000 8 C 6.084143 4.746166 0.000000 9 H 6.992619 5.694388 1.090756 0.000000 10 H 6.110846 4.874431 1.096093 1.788421 0.000000 11 H 6.270163 4.812826 1.094816 1.793366 1.762039 12 H 2.822554 2.175943 4.010417 4.671229 4.299710 13 H 2.798910 2.172466 3.761938 4.610228 3.585416 14 H 2.170332 1.098065 4.738097 5.777821 4.724703 15 H 2.170991 1.097821 4.957213 5.846699 5.299428 16 H 1.098918 2.164051 6.363327 7.163054 6.494219 17 H 1.099244 2.164770 6.193867 7.106263 6.034747 18 H 2.182993 3.507567 8.208752 9.145753 8.204449 19 H 2.182277 2.821360 7.480710 8.406945 7.669153 20 H 2.182678 2.821021 7.334873 8.357128 7.280233 11 12 13 14 15 11 H 0.000000 12 H 4.491102 0.000000 13 H 4.271537 1.779465 0.000000 14 H 4.650690 3.069739 2.513143 0.000000 15 H 4.879527 2.499014 3.066631 1.761231 0.000000 16 H 6.652760 2.601121 3.117477 3.074362 2.521703 17 H 6.486737 3.151587 2.575534 2.522129 3.075355 18 H 8.299185 4.930116 4.906141 3.798868 3.800804 19 H 7.404289 4.458970 4.787505 3.154520 2.616095 20 H 7.252969 4.802940 4.450755 2.613610 3.155608 16 17 18 19 20 16 H 0.000000 17 H 1.757121 0.000000 18 H 2.502714 2.501633 0.000000 19 H 2.527453 3.081907 1.770645 0.000000 20 H 3.082355 2.528168 1.770783 1.769773 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8807042 0.6977405 0.6593088 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4264671049 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000091 -0.001613 -0.000153 Rot= 1.000000 0.000474 0.000045 0.000134 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325812265 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001848309 0.009148193 -0.002689080 2 6 -0.002547011 -0.015582163 0.007033032 3 8 0.000241023 0.010497022 -0.010713700 4 6 0.000433135 -0.004054993 0.006378098 5 6 0.000008669 -0.000001654 0.000004876 6 6 -0.000011165 -0.000008399 -0.000001722 7 6 0.000017892 -0.000001039 0.000003096 8 6 0.000016415 0.000013945 -0.000002154 9 1 -0.000004983 -0.000004874 -0.000003075 10 1 0.000001113 -0.000000914 0.000003504 11 1 -0.000002216 -0.000004528 0.000001106 12 1 0.000006943 -0.000003326 -0.000003275 13 1 0.000000509 -0.000003242 -0.000001372 14 1 0.000001350 -0.000001579 -0.000001105 15 1 -0.000005043 -0.000000003 -0.000002089 16 1 -0.000000727 0.000003670 -0.000000418 17 1 0.000000093 0.000002670 -0.000001254 18 1 -0.000001153 -0.000001362 -0.000000764 19 1 -0.000000374 0.000001864 -0.000001568 20 1 -0.000002780 0.000000713 -0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.015582163 RMS 0.003355176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011501045 RMS 0.001527618 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.53D-08 DEPred=-2.11D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.11D-03 DXMaxT set to 7.05D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00069 0.00105 0.00223 0.00247 0.00289 Eigenvalues --- 0.03544 0.03979 0.04021 0.04150 0.04577 Eigenvalues --- 0.05081 0.05428 0.05489 0.05783 0.06182 Eigenvalues --- 0.06541 0.07350 0.08233 0.10742 0.10912 Eigenvalues --- 0.12760 0.14011 0.14202 0.14386 0.14568 Eigenvalues --- 0.15228 0.15730 0.16788 0.17342 0.18026 Eigenvalues --- 0.20494 0.22167 0.24365 0.26215 0.28098 Eigenvalues --- 0.29677 0.30583 0.33317 0.33992 0.34146 Eigenvalues --- 0.34224 0.34593 0.34777 0.34821 0.34862 Eigenvalues --- 0.34983 0.35144 0.35330 0.35565 0.35798 Eigenvalues --- 0.37846 0.42426 0.897171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.20404442D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.66605 -0.92614 0.26008 0.00000 Iteration 1 RMS(Cart)= 0.00071798 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28451 0.00000 -0.00000 -0.00000 -0.00000 2.28451 R2 2.58007 -0.00000 0.00000 0.00002 0.00002 2.58009 R3 2.85413 -0.00001 -0.00001 -0.00002 -0.00003 2.85411 R4 2.73032 0.00000 -0.00000 -0.00000 -0.00001 2.73031 R5 2.87421 0.00001 -0.00000 0.00002 0.00002 2.87423 R6 2.06875 -0.00001 0.00000 -0.00001 -0.00000 2.06875 R7 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07562 R8 2.89513 0.00000 0.00000 0.00001 0.00001 2.89514 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07046 R10 2.07237 -0.00000 -0.00000 -0.00000 -0.00000 2.07237 R11 2.07254 0.00000 0.00000 0.00000 0.00000 2.07255 R12 2.89992 -0.00001 -0.00001 -0.00002 -0.00003 2.89989 R13 2.07665 0.00000 -0.00000 0.00000 0.00000 2.07666 R14 2.07727 0.00000 0.00000 0.00001 0.00001 2.07728 R15 2.07504 0.00000 -0.00000 0.00000 0.00000 2.07504 R16 2.07458 -0.00000 -0.00000 -0.00000 -0.00000 2.07458 R17 2.06123 0.00000 0.00000 0.00001 0.00001 2.06124 R18 2.07132 -0.00000 0.00000 -0.00001 -0.00000 2.07131 R19 2.06890 0.00000 -0.00000 0.00001 0.00000 2.06891 A1 2.15792 -0.00037 -0.00004 -0.00005 -0.00009 2.15783 A2 2.18434 0.00068 0.00004 0.00008 0.00012 2.18446 A3 1.93579 0.00014 0.00001 -0.00002 -0.00001 1.93578 A4 2.03746 0.00001 -0.00004 0.00002 -0.00002 2.03744 A5 1.89116 -0.00000 -0.00006 -0.00000 -0.00006 1.89110 A6 1.90698 0.00001 0.00004 0.00002 0.00006 1.90704 A7 1.88663 -0.00000 0.00006 -0.00001 0.00005 1.88668 A8 1.94683 -0.00000 0.00001 -0.00003 -0.00002 1.94681 A9 1.93811 -0.00000 0.00001 -0.00001 0.00000 1.93811 A10 1.89304 0.00000 -0.00005 0.00003 -0.00002 1.89303 A11 1.94204 0.00000 -0.00000 0.00001 0.00001 1.94205 A12 1.93998 0.00000 0.00000 0.00000 0.00000 1.93998 A13 1.94044 -0.00001 0.00000 -0.00003 -0.00003 1.94041 A14 1.88037 -0.00000 -0.00000 0.00001 0.00001 1.88038 A15 1.88047 0.00000 0.00000 0.00001 0.00001 1.88048 A16 1.87765 0.00000 -0.00000 0.00000 0.00000 1.87765 A17 1.96851 0.00000 0.00000 0.00000 0.00001 1.96852 A18 1.91020 0.00000 -0.00000 0.00002 0.00002 1.91022 A19 1.90944 -0.00000 -0.00000 -0.00001 -0.00001 1.90943 A20 1.90948 0.00000 0.00000 0.00001 0.00002 1.90950 A21 1.91013 -0.00000 0.00000 -0.00001 -0.00001 1.91012 A22 1.85246 -0.00000 -0.00000 -0.00002 -0.00002 1.85244 A23 1.96152 -0.00000 -0.00000 -0.00001 -0.00001 1.96151 A24 1.90186 0.00000 -0.00000 0.00001 0.00000 1.90186 A25 1.89711 -0.00000 -0.00000 -0.00002 -0.00003 1.89708 A26 1.91893 -0.00000 0.00001 -0.00000 0.00001 1.91894 A27 1.92008 0.00001 0.00001 0.00003 0.00004 1.92012 A28 1.86147 -0.00000 -0.00000 -0.00001 -0.00001 1.86146 A29 1.91948 0.00001 0.00002 0.00004 0.00006 1.91954 A30 1.91634 -0.00000 -0.00002 -0.00002 -0.00004 1.91630 A31 1.91868 -0.00000 -0.00000 -0.00000 -0.00000 1.91868 A32 1.91518 -0.00000 -0.00001 0.00001 -0.00001 1.91517 A33 1.92473 -0.00001 0.00001 -0.00003 -0.00003 1.92471 A34 1.86882 0.00000 0.00001 0.00000 0.00002 1.86884 D1 -0.75398 0.01150 -0.00000 0.00000 -0.00000 -0.75398 D2 2.49151 0.00696 -0.00009 -0.00007 -0.00017 2.49134 D3 -0.07528 -0.00228 -0.00027 -0.00007 -0.00033 -0.07562 D4 2.03380 -0.00228 -0.00029 -0.00004 -0.00033 2.03347 D5 -2.19776 -0.00228 -0.00029 -0.00005 -0.00034 -2.19809 D6 2.96050 0.00227 -0.00018 0.00001 -0.00017 2.96033 D7 -1.21359 0.00228 -0.00020 0.00004 -0.00017 -1.21377 D8 0.83803 0.00228 -0.00020 0.00003 -0.00018 0.83785 D9 2.88251 0.00000 0.00145 -0.00001 0.00144 2.88395 D10 0.75804 0.00000 0.00146 0.00001 0.00147 0.75951 D11 -1.29880 -0.00000 0.00146 -0.00003 0.00144 -1.29736 D12 3.10677 -0.00000 0.00010 -0.00003 0.00007 3.10684 D13 0.97536 -0.00000 0.00009 -0.00002 0.00007 0.97543 D14 -1.04686 -0.00000 0.00010 -0.00001 0.00009 -1.04677 D15 -1.07660 -0.00000 0.00010 -0.00002 0.00008 -1.07651 D16 3.07518 0.00000 0.00010 -0.00002 0.00008 3.07526 D17 1.05295 0.00000 0.00010 -0.00000 0.00010 1.05306 D18 1.03724 -0.00000 0.00006 -0.00001 0.00005 1.03729 D19 -1.09417 0.00000 0.00005 -0.00001 0.00004 -1.09413 D20 -3.11639 0.00000 0.00006 0.00001 0.00007 -3.11633 D21 3.14093 -0.00000 0.00001 -0.00003 -0.00002 3.14091 D22 -1.01226 0.00000 0.00001 0.00001 0.00002 -1.01224 D23 1.01065 -0.00000 0.00001 -0.00001 -0.00000 1.01065 D24 -1.04650 -0.00000 0.00001 -0.00001 -0.00000 -1.04650 D25 1.08349 0.00000 0.00001 0.00002 0.00003 1.08353 D26 3.10641 0.00000 0.00001 0.00001 0.00001 3.10642 D27 1.04474 -0.00000 0.00001 -0.00002 -0.00002 1.04472 D28 -3.10845 0.00000 0.00001 0.00001 0.00002 -3.10843 D29 -1.08554 -0.00000 0.00001 -0.00000 0.00000 -1.08554 D30 3.13995 -0.00000 0.00000 -0.00002 -0.00001 3.13994 D31 -1.02153 0.00000 0.00000 -0.00001 -0.00001 -1.02155 D32 1.02350 0.00000 0.00001 -0.00000 0.00000 1.02350 D33 1.00956 -0.00000 -0.00000 -0.00005 -0.00005 1.00950 D34 3.13126 -0.00000 -0.00000 -0.00005 -0.00005 3.13120 D35 -1.10690 0.00000 0.00000 -0.00004 -0.00004 -1.10693 D36 -1.01334 -0.00000 -0.00000 -0.00003 -0.00003 -1.01338 D37 1.10836 -0.00000 -0.00000 -0.00003 -0.00003 1.10832 D38 -3.12979 0.00000 0.00000 -0.00002 -0.00002 -3.12981 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002839 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-6.349989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.297163 0.299408 2.957788 2 6 0 0.044860 -0.091833 1.866268 3 8 0 1.327886 -0.440366 1.555649 4 6 0 2.373547 0.431447 2.039426 5 6 0 6.230452 -0.164757 2.248023 6 6 0 4.888096 0.564468 2.364072 7 6 0 3.701394 -0.300358 1.918338 8 6 0 -0.889681 -0.398945 0.720229 9 1 0 -1.925430 -0.289763 1.044362 10 1 0 -0.689483 0.282288 -0.114790 11 1 0 -0.711427 -1.415707 0.355472 12 1 0 2.160907 0.709507 3.076687 13 1 0 2.368317 1.343120 1.426853 14 1 0 3.840008 -0.618289 0.876486 15 1 0 3.655265 -1.215454 2.523052 16 1 0 4.735238 0.886324 3.403623 17 1 0 4.918242 1.483101 1.761121 18 1 0 7.059367 0.474564 2.571427 19 1 0 6.244420 -1.069136 2.868140 20 1 0 6.427566 -0.469618 1.213106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208911 0.000000 3 O 2.270252 1.365326 0.000000 4 C 2.827280 2.393029 1.444820 0.000000 5 C 6.582475 6.197790 4.958880 3.908285 0.000000 6 C 5.225866 4.912787 3.786599 2.538907 1.532043 7 C 4.174761 3.662845 2.405137 1.520979 2.554059 8 C 2.417735 1.510328 2.370073 3.616419 7.285965 9 H 2.580615 2.144003 3.296690 4.471185 8.245171 10 H 3.097570 2.145651 2.717053 3.747672 7.325861 11 H 3.144087 2.146420 2.559397 3.970484 7.303171 12 H 2.494880 2.566109 2.080791 1.094735 4.244080 13 H 3.246210 2.765977 2.068794 1.098371 4.226594 14 H 4.721246 3.957267 2.608385 2.145899 2.793032 15 H 4.255055 3.837827 2.636915 2.142191 2.794851 16 H 5.086089 5.031888 4.096970 2.765056 2.162371 17 H 5.480291 5.122629 4.078308 2.767473 2.162037 18 H 7.368751 7.072578 5.892264 4.716121 1.095638 19 H 6.683806 6.355581 5.127405 4.233459 1.096650 20 H 6.989799 6.427151 5.111254 4.234359 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534557 0.000000 8 C 6.083839 4.745856 0.000000 9 H 6.992531 5.694303 1.090761 0.000000 10 H 6.110137 4.873693 1.096091 1.788419 0.000000 11 H 6.269787 4.812436 1.094818 1.793355 1.762049 12 H 2.822484 2.175936 4.010941 4.671942 4.300322 13 H 2.798922 2.172480 3.761470 4.609650 3.584992 14 H 2.170326 1.098066 4.737349 5.777229 4.723341 15 H 2.171007 1.097820 4.957156 5.847015 5.298894 16 H 1.098919 2.164052 6.363351 7.163365 6.493973 17 H 1.099248 2.164754 6.193345 7.105817 6.033869 18 H 2.183002 3.507565 8.208369 9.145638 8.203500 19 H 2.182283 2.821369 7.480512 8.407142 7.668326 20 H 2.182664 2.820995 7.334168 8.356636 7.278808 11 12 13 14 15 11 H 0.000000 12 H 4.491309 0.000000 13 H 4.271277 1.779448 0.000000 14 H 4.650042 3.069740 2.513146 0.000000 15 H 4.879191 2.499019 3.066625 1.761226 0.000000 16 H 6.652574 2.601025 3.117466 3.074365 2.521749 17 H 6.486302 3.151517 2.575548 2.522104 3.075362 18 H 8.298724 4.930050 4.906158 3.798872 3.800844 19 H 7.403879 4.458939 4.787531 3.154543 2.616145 20 H 7.252299 4.802879 4.450753 2.613594 3.155611 16 17 18 19 20 16 H 0.000000 17 H 1.757113 0.000000 18 H 2.502733 2.501631 0.000000 19 H 2.527488 3.081907 1.770646 0.000000 20 H 3.082356 2.528139 1.770787 1.769775 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8802530 0.6977492 0.6592890 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4263846837 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000072 -0.000593 0.000013 Rot= 1.000000 0.000168 0.000014 0.000047 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.325812267 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001834205 0.009140326 -0.002700166 2 6 -0.002525383 -0.015558601 0.007056652 3 8 0.000247001 0.010481106 -0.010730538 4 6 0.000435926 -0.004058154 0.006376693 5 6 0.000003609 -0.000000887 0.000001967 6 6 -0.000004001 -0.000002974 -0.000000580 7 6 0.000005859 -0.000000123 0.000000887 8 6 0.000005983 0.000003588 0.000000522 9 1 -0.000001474 -0.000001617 -0.000000900 10 1 0.000000658 -0.000000492 0.000001216 11 1 -0.000001254 -0.000001651 -0.000000007 12 1 0.000002083 -0.000001075 -0.000001548 13 1 0.000000002 -0.000001415 -0.000000657 14 1 0.000000667 -0.000000765 -0.000000396 15 1 -0.000001699 -0.000000132 -0.000000683 16 1 -0.000000205 0.000001432 -0.000000182 17 1 -0.000000050 0.000000972 -0.000000490 18 1 -0.000000536 -0.000000549 -0.000000418 19 1 -0.000000298 0.000000755 -0.000000572 20 1 -0.000001092 0.000000255 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.015558601 RMS 0.003353667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011497717 RMS 0.001527204 Search for a local minimum. Step number 6 out of a maximum of 101 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.19D-09 DEPred=-6.35D-11 R= 3.45D+01 Trust test= 3.45D+01 RLast= 2.62D-03 DXMaxT set to 7.05D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00070 0.00109 0.00222 0.00247 0.00289 Eigenvalues --- 0.03529 0.03954 0.04129 0.04176 0.04571 Eigenvalues --- 0.05078 0.05423 0.05487 0.05760 0.06164 Eigenvalues --- 0.06538 0.07309 0.08233 0.10653 0.10783 Eigenvalues --- 0.12710 0.13763 0.14050 0.14302 0.14423 Eigenvalues --- 0.15063 0.15731 0.16725 0.17324 0.17959 Eigenvalues --- 0.20497 0.21667 0.23820 0.25654 0.27427 Eigenvalues --- 0.29600 0.30376 0.32916 0.33828 0.34063 Eigenvalues --- 0.34220 0.34536 0.34651 0.34778 0.34825 Eigenvalues --- 0.34872 0.34989 0.35148 0.35519 0.35673 Eigenvalues --- 0.36648 0.42407 0.897441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.13090682D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.10337 -0.10337 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010472 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28451 0.00000 -0.00000 0.00000 0.00000 2.28451 R2 2.58009 -0.00000 0.00000 0.00000 0.00000 2.58010 R3 2.85411 -0.00000 -0.00000 -0.00001 -0.00001 2.85409 R4 2.73031 0.00000 -0.00000 -0.00000 -0.00000 2.73031 R5 2.87423 0.00000 0.00000 0.00001 0.00001 2.87425 R6 2.06875 -0.00000 -0.00000 -0.00000 -0.00001 2.06874 R7 2.07562 -0.00000 -0.00000 -0.00000 -0.00000 2.07562 R8 2.89514 0.00000 0.00000 0.00000 0.00001 2.89515 R9 2.07046 -0.00000 -0.00000 -0.00000 -0.00000 2.07045 R10 2.07237 -0.00000 -0.00000 -0.00000 -0.00000 2.07236 R11 2.07255 0.00000 0.00000 0.00000 0.00000 2.07255 R12 2.89989 -0.00000 -0.00000 -0.00001 -0.00001 2.89988 R13 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 R14 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 R15 2.07504 0.00000 0.00000 0.00000 0.00000 2.07505 R16 2.07458 -0.00000 -0.00000 -0.00000 -0.00000 2.07458 R17 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 R18 2.07131 -0.00000 -0.00000 -0.00000 -0.00000 2.07131 R19 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 A1 2.15783 -0.00035 -0.00001 -0.00002 -0.00002 2.15781 A2 2.18446 0.00066 0.00001 0.00003 0.00004 2.18450 A3 1.93578 0.00014 -0.00000 -0.00001 -0.00001 1.93576 A4 2.03744 0.00000 -0.00000 0.00001 0.00001 2.03745 A5 1.89110 -0.00000 -0.00001 -0.00000 -0.00001 1.89109 A6 1.90704 0.00000 0.00001 0.00001 0.00002 1.90706 A7 1.88668 -0.00000 0.00001 -0.00000 0.00000 1.88668 A8 1.94681 -0.00000 -0.00000 -0.00001 -0.00001 1.94680 A9 1.93811 0.00000 0.00000 -0.00000 -0.00000 1.93811 A10 1.89303 0.00000 -0.00000 0.00001 0.00001 1.89303 A11 1.94205 0.00000 0.00000 0.00000 0.00000 1.94206 A12 1.93998 -0.00000 0.00000 0.00000 0.00000 1.93998 A13 1.94041 -0.00000 -0.00000 -0.00001 -0.00002 1.94040 A14 1.88038 0.00000 0.00000 0.00000 0.00001 1.88039 A15 1.88048 0.00000 0.00000 0.00000 0.00000 1.88049 A16 1.87765 0.00000 0.00000 0.00000 0.00000 1.87766 A17 1.96852 0.00000 0.00000 0.00000 0.00000 1.96853 A18 1.91022 0.00000 0.00000 0.00001 0.00001 1.91022 A19 1.90943 -0.00000 -0.00000 -0.00000 -0.00001 1.90942 A20 1.90950 0.00000 0.00000 0.00001 0.00001 1.90951 A21 1.91012 -0.00000 -0.00000 -0.00000 -0.00001 1.91012 A22 1.85244 -0.00000 -0.00000 -0.00001 -0.00001 1.85243 A23 1.96151 -0.00000 -0.00000 -0.00001 -0.00001 1.96150 A24 1.90186 0.00000 0.00000 0.00000 0.00000 1.90187 A25 1.89708 -0.00000 -0.00000 -0.00001 -0.00001 1.89707 A26 1.91894 -0.00000 0.00000 -0.00000 0.00000 1.91894 A27 1.92012 0.00000 0.00000 0.00001 0.00002 1.92014 A28 1.86146 -0.00000 -0.00000 -0.00000 -0.00000 1.86146 A29 1.91954 0.00000 0.00001 0.00002 0.00002 1.91957 A30 1.91630 -0.00000 -0.00000 -0.00000 -0.00001 1.91629 A31 1.91868 0.00000 -0.00000 -0.00000 -0.00000 1.91867 A32 1.91517 0.00000 -0.00000 0.00001 0.00001 1.91518 A33 1.92471 -0.00000 -0.00000 -0.00002 -0.00002 1.92469 A34 1.86884 0.00000 0.00000 0.00000 0.00000 1.86884 D1 -0.75398 0.01150 -0.00000 0.00000 0.00000 -0.75398 D2 2.49134 0.00696 -0.00002 -0.00000 -0.00003 2.49132 D3 -0.07562 -0.00227 -0.00003 0.00006 0.00002 -0.07559 D4 2.03347 -0.00227 -0.00003 0.00007 0.00004 2.03352 D5 -2.19809 -0.00227 -0.00004 0.00007 0.00004 -2.19806 D6 2.96033 0.00227 -0.00002 0.00007 0.00004 2.96037 D7 -1.21377 0.00227 -0.00002 0.00008 0.00006 -1.21370 D8 0.83785 0.00227 -0.00002 0.00008 0.00006 0.83791 D9 2.88395 -0.00000 0.00015 0.00002 0.00017 2.88412 D10 0.75951 0.00000 0.00015 0.00003 0.00018 0.75970 D11 -1.29736 -0.00000 0.00015 0.00002 0.00016 -1.29720 D12 3.10684 -0.00000 0.00001 -0.00002 -0.00001 3.10683 D13 0.97543 -0.00000 0.00001 -0.00002 -0.00001 0.97542 D14 -1.04677 -0.00000 0.00001 -0.00001 -0.00000 -1.04677 D15 -1.07651 -0.00000 0.00001 -0.00002 -0.00001 -1.07652 D16 3.07526 0.00000 0.00001 -0.00001 -0.00001 3.07525 D17 1.05306 0.00000 0.00001 -0.00001 0.00000 1.05306 D18 1.03729 -0.00000 0.00000 -0.00001 -0.00001 1.03728 D19 -1.09413 0.00000 0.00000 -0.00001 -0.00000 -1.09413 D20 -3.11633 0.00000 0.00001 -0.00000 0.00000 -3.11632 D21 3.14091 -0.00000 -0.00000 -0.00001 -0.00001 3.14090 D22 -1.01224 0.00000 0.00000 0.00000 0.00000 -1.01224 D23 1.01065 -0.00000 -0.00000 -0.00000 -0.00001 1.01064 D24 -1.04650 -0.00000 -0.00000 -0.00000 -0.00000 -1.04651 D25 1.08353 0.00000 0.00000 0.00001 0.00001 1.08354 D26 3.10642 0.00000 0.00000 0.00000 0.00000 3.10642 D27 1.04472 -0.00000 -0.00000 -0.00001 -0.00001 1.04471 D28 -3.10843 0.00000 0.00000 0.00001 0.00001 -3.10843 D29 -1.08554 -0.00000 0.00000 -0.00000 -0.00000 -1.08554 D30 3.13994 -0.00000 -0.00000 -0.00001 -0.00001 3.13993 D31 -1.02155 0.00000 -0.00000 -0.00001 -0.00001 -1.02156 D32 1.02350 0.00000 0.00000 -0.00000 -0.00000 1.02350 D33 1.00950 -0.00000 -0.00001 -0.00002 -0.00003 1.00947 D34 3.13120 -0.00000 -0.00001 -0.00002 -0.00003 3.13118 D35 -1.10693 -0.00000 -0.00000 -0.00002 -0.00002 -1.10695 D36 -1.01338 -0.00000 -0.00000 -0.00001 -0.00002 -1.01340 D37 1.10832 0.00000 -0.00000 -0.00001 -0.00002 1.10831 D38 -3.12981 0.00000 -0.00000 -0.00001 -0.00001 -3.12982 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.643172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4448 -DE/DX = 0.0 ! ! R5 R(4,7) 1.521 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0947 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0984 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0978 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0948 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6345 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1602 -DE/DX = 0.0007 ! ! A3 A(3,2,8) 110.9118 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.7369 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.3519 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2654 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.0987 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.544 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.0458 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.4624 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2714 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1528 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1776 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7379 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7437 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5817 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.788 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4473 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4022 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4063 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.442 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1369 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.386 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9686 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.6945 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9469 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.0147 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6539 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.9817 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.796 -DE/DX = 0.0 ! ! A31 A(2,8,11) 109.9321 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.7311 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2776 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.0766 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -43.2 -DE/DX = 0.0115 ! ! D2 D(8,2,3,4) 142.7434 -DE/DX = 0.007 ! ! D3 D(1,2,8,9) -4.3325 -DE/DX = -0.0023 ! ! D4 D(1,2,8,10) 116.5095 -DE/DX = -0.0023 ! ! D5 D(1,2,8,11) -125.9416 -DE/DX = -0.0023 ! ! D6 D(3,2,8,9) 169.6144 -DE/DX = 0.0023 ! ! D7 D(3,2,8,10) -69.5436 -DE/DX = 0.0023 ! ! D8 D(3,2,8,11) 48.0053 -DE/DX = 0.0023 ! ! D9 D(2,3,4,7) 165.238 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 43.5169 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -74.3332 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.009 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 55.8879 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.9756 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.6797 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.1992 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.3357 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.4324 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.6887 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.5523 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.961 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9973 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9059 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9602 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0816 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9847 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8582 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.1001 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1969 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.905 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5304 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6424 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8402 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4048 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4224 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0623 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5023 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01382642 RMS(Int)= 0.00404849 Iteration 2 RMS(Cart)= 0.00016318 RMS(Int)= 0.00404691 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00404691 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404691 Iteration 1 RMS(Cart)= 0.00522367 RMS(Int)= 0.00152948 Iteration 2 RMS(Cart)= 0.00197487 RMS(Int)= 0.00169986 Iteration 3 RMS(Cart)= 0.00074686 RMS(Int)= 0.00183961 Iteration 4 RMS(Cart)= 0.00028248 RMS(Int)= 0.00190059 Iteration 5 RMS(Cart)= 0.00010685 RMS(Int)= 0.00192468 Iteration 6 RMS(Cart)= 0.00004042 RMS(Int)= 0.00193392 Iteration 7 RMS(Cart)= 0.00001529 RMS(Int)= 0.00193744 Iteration 8 RMS(Cart)= 0.00000578 RMS(Int)= 0.00193878 Iteration 9 RMS(Cart)= 0.00000219 RMS(Int)= 0.00193928 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00193947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.284137 0.353901 2.934886 2 6 0 0.046135 -0.079495 1.855679 3 8 0 1.329236 -0.424971 1.541963 4 6 0 2.375281 0.437310 2.041751 5 6 0 6.230912 -0.168015 2.247678 6 6 0 4.889417 0.561254 2.373090 7 6 0 3.702269 -0.294444 1.911214 8 6 0 -0.895689 -0.415448 0.723760 9 1 0 -1.929309 -0.294787 1.050625 10 1 0 -0.698606 0.242179 -0.130731 11 1 0 -0.721994 -1.442294 0.385966 12 1 0 2.161151 0.698810 3.083012 13 1 0 2.372533 1.358821 1.444049 14 1 0 3.842336 -0.595638 0.864584 15 1 0 3.653656 -1.219174 2.500910 16 1 0 4.735111 0.866458 3.417448 17 1 0 4.922035 1.489504 1.785163 18 1 0 7.060172 0.464737 2.582913 19 1 0 6.242402 -1.082358 2.853072 20 1 0 6.429471 -0.456349 1.208300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208966 0.000000 3 O 2.269328 1.365328 0.000000 4 C 2.806626 2.393038 1.444827 0.000000 5 C 6.571949 6.197820 4.958879 3.908288 0.000000 6 C 5.208097 4.912805 3.786595 2.538903 1.532048 7 C 4.166497 3.662869 2.405134 1.520988 2.554061 8 C 2.419705 1.510344 2.370620 3.628159 7.291913 9 H 2.584149 2.144025 3.297951 4.477476 8.248528 10 H 3.095525 2.145679 2.712036 3.769156 7.337800 11 H 3.148814 2.146462 2.564921 3.983421 7.309764 12 H 2.473932 2.566203 2.080816 1.094741 4.244069 13 H 3.207858 2.765921 2.068809 1.098380 4.226599 14 H 4.713338 3.957249 2.608379 2.145916 2.793046 15 H 4.262525 3.837890 2.636904 2.142198 2.794872 16 H 5.068376 5.031943 4.096976 2.765052 2.162387 17 H 5.451210 5.122610 4.078304 2.767473 2.162047 18 H 7.353574 7.072608 5.892265 4.716123 1.095642 19 H 6.683207 6.355647 5.127413 4.233469 1.096658 20 H 6.979265 6.427138 5.111234 4.234351 1.096753 6 7 8 9 10 6 C 0.000000 7 C 1.534558 0.000000 8 C 6.094398 4.750359 0.000000 9 H 6.998339 5.696955 1.090767 0.000000 10 H 6.131633 4.881107 1.096116 1.788454 0.000000 11 H 6.280987 4.818511 1.094845 1.793364 1.762093 12 H 2.822472 2.175939 4.018944 4.674366 4.326068 13 H 2.798917 2.172494 3.787892 4.625478 3.627495 14 H 2.170338 1.098076 4.743541 5.782475 4.723636 15 H 2.171029 1.097830 4.949826 5.841860 5.291812 16 H 1.098929 2.164070 6.372217 7.166927 6.519554 17 H 1.099259 2.164761 6.212997 7.117876 6.067790 18 H 2.183007 3.507570 8.217476 9.150714 8.222654 19 H 2.182295 2.821379 7.478708 8.405114 7.670402 20 H 2.182663 2.820980 7.341282 8.361828 7.286317 11 12 13 14 15 11 H 0.000000 12 H 4.491203 0.000000 13 H 4.306029 1.779465 0.000000 14 H 4.666798 3.069755 2.513167 0.000000 15 H 4.865088 2.499015 3.066642 1.761238 0.000000 16 H 6.655841 2.601004 3.117451 3.074392 2.521795 17 H 6.512162 3.151522 2.575538 2.522109 3.075389 18 H 8.308156 4.930040 4.906155 3.798884 3.800873 19 H 7.397227 4.458928 4.787545 3.154568 2.616169 20 H 7.265794 4.802863 4.450749 2.613582 3.155613 16 17 18 19 20 16 H 0.000000 17 H 1.757123 0.000000 18 H 2.502746 2.501636 0.000000 19 H 2.527515 3.081927 1.770660 0.000000 20 H 3.082371 2.528137 1.770803 1.769791 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8976377 0.6985543 0.6589634 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4953430039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008496 -0.009807 -0.014587 Rot= 0.999984 0.005402 0.000755 0.001782 Ang= 0.66 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.326931515 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000848485 0.007932629 -0.002670715 2 6 -0.000473505 -0.012393979 0.006644746 3 8 -0.000793074 0.009466545 -0.010644773 4 6 0.000449004 -0.003938521 0.006442862 5 6 -0.000001439 -0.000001604 -0.000002791 6 6 -0.000020765 -0.000003239 0.000008033 7 6 -0.000086461 -0.000084430 -0.000132420 8 6 0.000142998 -0.000900327 0.000308156 9 1 0.000048262 -0.000054907 0.000063800 10 1 0.000087304 0.000042902 0.000216252 11 1 -0.000136527 -0.000012214 -0.000116711 12 1 -0.000015025 0.000054454 -0.000202703 13 1 -0.000135148 -0.000051245 0.000080800 14 1 0.000053697 -0.000028210 0.000005007 15 1 0.000041800 -0.000023205 -0.000000357 16 1 -0.000004435 0.000004138 -0.000008872 17 1 -0.000006372 -0.000008953 0.000007690 18 1 -0.000000954 -0.000002212 -0.000000984 19 1 0.000001961 0.000002229 -0.000002140 20 1 0.000000194 0.000000151 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.012393979 RMS 0.002974002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010669271 RMS 0.001436167 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00070 0.00109 0.00222 0.00247 0.00289 Eigenvalues --- 0.03529 0.03954 0.04129 0.04176 0.04571 Eigenvalues --- 0.05078 0.05423 0.05487 0.05760 0.06164 Eigenvalues --- 0.06538 0.07309 0.08233 0.10653 0.10783 Eigenvalues --- 0.12710 0.13757 0.14050 0.14302 0.14421 Eigenvalues --- 0.15062 0.15731 0.16725 0.17324 0.17959 Eigenvalues --- 0.20497 0.21676 0.23821 0.25664 0.27427 Eigenvalues --- 0.29600 0.30375 0.32921 0.33843 0.34066 Eigenvalues --- 0.34222 0.34536 0.34651 0.34778 0.34825 Eigenvalues --- 0.34872 0.34989 0.35148 0.35525 0.35682 Eigenvalues --- 0.36647 0.42413 0.897441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.64596911D-05 EMin= 6.96507527D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02547281 RMS(Int)= 0.00031524 Iteration 2 RMS(Cart)= 0.00049621 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001013 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28461 0.00023 0.00000 0.00054 0.00054 2.28516 R2 2.58010 -0.00083 0.00000 -0.00295 -0.00295 2.57715 R3 2.85414 -0.00024 0.00000 0.00037 0.00037 2.85451 R4 2.73033 -0.00009 0.00000 0.00061 0.00061 2.73094 R5 2.87425 0.00006 0.00000 -0.00036 -0.00036 2.87389 R6 2.06876 -0.00018 0.00000 -0.00026 -0.00026 2.06850 R7 2.07564 -0.00009 0.00000 -0.00036 -0.00036 2.07528 R8 2.89515 0.00000 0.00000 -0.00008 -0.00008 2.89507 R9 2.07046 -0.00000 0.00000 0.00002 0.00002 2.07048 R10 2.07238 -0.00000 0.00000 0.00004 0.00004 2.07242 R11 2.07256 -0.00000 0.00000 -0.00003 -0.00003 2.07253 R12 2.89989 -0.00003 0.00000 0.00014 0.00014 2.90004 R13 2.07667 -0.00001 0.00000 -0.00006 -0.00006 2.07662 R14 2.07730 -0.00001 0.00000 -0.00010 -0.00010 2.07720 R15 2.07506 0.00001 0.00000 -0.00006 -0.00006 2.07500 R16 2.07460 0.00002 0.00000 0.00010 0.00010 2.07470 R17 2.06125 -0.00003 0.00000 -0.00007 -0.00007 2.06118 R18 2.07136 -0.00013 0.00000 -0.00003 -0.00003 2.07133 R19 2.06896 0.00003 0.00000 -0.00031 -0.00031 2.06865 A1 2.15622 0.00075 0.00000 0.00299 0.00294 2.15916 A2 2.18755 0.00004 0.00000 -0.00246 -0.00251 2.18504 A3 1.93643 -0.00054 0.00000 -0.00186 -0.00192 1.93451 A4 2.03744 -0.00011 0.00000 -0.00163 -0.00163 2.03582 A5 1.89108 -0.00016 0.00000 -0.00229 -0.00229 1.88879 A6 1.90706 0.00004 0.00000 0.00057 0.00057 1.90763 A7 1.88668 -0.00004 0.00000 0.00091 0.00091 1.88759 A8 1.94680 0.00013 0.00000 0.00191 0.00191 1.94871 A9 1.93811 0.00013 0.00000 0.00135 0.00135 1.93947 A10 1.89303 -0.00011 0.00000 -0.00244 -0.00244 1.89059 A11 1.94205 0.00000 0.00000 -0.00007 -0.00007 1.94198 A12 1.93999 0.00000 0.00000 0.00002 0.00002 1.94001 A13 1.94040 0.00000 0.00000 0.00025 0.00025 1.94064 A14 1.88039 -0.00000 0.00000 -0.00009 -0.00009 1.88030 A15 1.88049 -0.00000 0.00000 -0.00007 -0.00007 1.88042 A16 1.87766 -0.00000 0.00000 -0.00005 -0.00005 1.87761 A17 1.96852 0.00000 0.00000 -0.00002 -0.00002 1.96850 A18 1.91022 0.00000 0.00000 -0.00003 -0.00003 1.91019 A19 1.90943 0.00000 0.00000 0.00009 0.00009 1.90952 A20 1.90951 -0.00000 0.00000 -0.00014 -0.00014 1.90937 A21 1.91012 -0.00000 0.00000 0.00005 0.00005 1.91017 A22 1.85243 -0.00000 0.00000 0.00005 0.00005 1.85248 A23 1.96149 -0.00008 0.00000 -0.00017 -0.00017 1.96132 A24 1.90186 0.00006 0.00000 0.00043 0.00043 1.90229 A25 1.89707 0.00005 0.00000 0.00050 0.00050 1.89757 A26 1.91894 -0.00000 0.00000 0.00009 0.00009 1.91903 A27 1.92014 -0.00000 0.00000 -0.00065 -0.00065 1.91949 A28 1.86146 -0.00002 0.00000 -0.00020 -0.00020 1.86126 A29 1.91955 -0.00010 0.00000 -0.00117 -0.00117 1.91838 A30 1.91629 -0.00032 0.00000 -0.00049 -0.00049 1.91580 A31 1.91869 0.00034 0.00000 0.00141 0.00141 1.92010 A32 1.91519 0.00013 0.00000 -0.00109 -0.00109 1.91409 A33 1.92468 -0.00009 0.00000 0.00072 0.00072 1.92540 A34 1.86884 0.00003 0.00000 0.00067 0.00067 1.86951 D1 -0.69115 0.01067 0.00000 0.00000 0.00000 -0.69115 D2 2.52947 0.00737 0.00000 0.01780 0.01784 2.54731 D3 -0.08803 -0.00169 0.00000 -0.00413 -0.00414 -0.09218 D4 2.02108 -0.00179 0.00000 -0.00654 -0.00655 2.01453 D5 -2.21049 -0.00174 0.00000 -0.00518 -0.00519 -2.21568 D6 2.97281 0.00172 0.00000 -0.02201 -0.02200 2.95081 D7 -1.20127 0.00162 0.00000 -0.02442 -0.02441 -1.22567 D8 0.85036 0.00168 0.00000 -0.02306 -0.02305 0.82731 D9 2.88412 0.00006 0.00000 0.04859 0.04859 2.93271 D10 0.75970 -0.00003 0.00000 0.04733 0.04733 0.80703 D11 -1.29720 0.00010 0.00000 0.04942 0.04942 -1.24778 D12 3.10683 -0.00003 0.00000 0.00497 0.00497 3.11180 D13 0.97542 -0.00002 0.00000 0.00466 0.00466 0.98008 D14 -1.04678 -0.00005 0.00000 0.00439 0.00439 -1.04238 D15 -1.07652 0.00000 0.00000 0.00536 0.00535 -1.07117 D16 3.07525 0.00001 0.00000 0.00505 0.00505 3.08030 D17 1.05306 -0.00002 0.00000 0.00477 0.00477 1.05783 D18 1.03729 0.00004 0.00000 0.00449 0.00449 1.04178 D19 -1.09413 0.00005 0.00000 0.00418 0.00418 -1.08995 D20 -3.11632 0.00002 0.00000 0.00391 0.00391 -3.11241 D21 3.14090 -0.00000 0.00000 0.00019 0.00019 3.14109 D22 -1.01224 -0.00000 0.00000 -0.00003 -0.00003 -1.01227 D23 1.01064 0.00000 0.00000 0.00006 0.00006 1.01071 D24 -1.04651 -0.00000 0.00000 0.00004 0.00004 -1.04647 D25 1.08354 -0.00000 0.00000 -0.00018 -0.00018 1.08337 D26 3.10642 0.00000 0.00000 -0.00008 -0.00008 3.10634 D27 1.04471 -0.00000 0.00000 0.00016 0.00016 1.04487 D28 -3.10843 -0.00000 0.00000 -0.00006 -0.00006 -3.10849 D29 -1.08554 0.00000 0.00000 0.00003 0.00003 -1.08551 D30 3.13993 -0.00001 0.00000 -0.00007 -0.00007 3.13985 D31 -1.02156 0.00002 0.00000 0.00043 0.00043 -1.02113 D32 1.02350 -0.00001 0.00000 -0.00014 -0.00014 1.02336 D33 1.00948 -0.00001 0.00000 0.00008 0.00008 1.00956 D34 3.13118 0.00001 0.00000 0.00058 0.00058 3.13176 D35 -1.10695 -0.00002 0.00000 0.00002 0.00002 -1.10693 D36 -1.01340 -0.00000 0.00000 0.00007 0.00007 -1.01332 D37 1.10830 0.00002 0.00000 0.00057 0.00057 1.10888 D38 -3.12982 -0.00001 0.00000 0.00001 0.00001 -3.12982 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.117945 0.001800 NO RMS Displacement 0.025466 0.001200 NO Predicted change in Energy=-2.892841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.304252 0.416315 2.907331 2 6 0 0.042557 -0.051470 1.847523 3 8 0 1.324214 -0.424312 1.567871 4 6 0 2.372820 0.436833 2.065172 5 6 0 6.229803 -0.169824 2.233269 6 6 0 4.889196 0.557315 2.378454 7 6 0 3.698649 -0.292808 1.914779 8 6 0 -0.885366 -0.427214 0.716370 9 1 0 -1.922645 -0.302390 1.029680 10 1 0 -0.684115 0.207220 -0.154507 11 1 0 -0.702756 -1.462181 0.410064 12 1 0 2.167618 0.690411 3.110038 13 1 0 2.362231 1.363823 1.476446 14 1 0 3.830791 -0.580858 0.863465 15 1 0 3.655485 -1.224981 2.493168 16 1 0 4.742857 0.848773 3.427843 17 1 0 4.916996 1.493110 1.802458 18 1 0 7.061436 0.458818 2.570390 19 1 0 6.246200 -1.091928 2.826697 20 1 0 6.420667 -0.444649 1.188821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209253 0.000000 3 O 2.269957 1.363767 0.000000 4 C 2.806487 2.390803 1.445149 0.000000 5 C 6.594830 6.200389 4.957048 3.908018 0.000000 6 C 5.222211 4.913493 3.785463 2.538662 1.532005 7 C 4.184642 3.664666 2.403244 1.520795 2.554075 8 C 2.418583 1.510540 2.367975 3.630651 7.279620 9 H 2.580951 2.143327 3.293419 4.479924 8.241882 10 H 3.092389 2.145483 2.720075 3.784780 7.324336 11 H 3.150221 2.147530 2.554661 3.975526 7.283861 12 H 2.495267 2.580739 2.081398 1.094602 4.243828 13 H 3.171014 2.742561 2.069605 1.098190 4.228826 14 H 4.719144 3.949599 2.608376 2.146037 2.792950 15 H 4.306378 3.853211 2.632882 2.142437 2.794283 16 H 5.092274 5.039907 4.094797 2.764713 2.162303 17 H 5.444415 5.113503 4.079169 2.767231 2.162039 18 H 7.373513 7.074432 5.890729 4.715808 1.095653 19 H 6.722330 6.366045 5.124091 4.233214 1.096677 20 H 6.994216 6.424077 5.110570 4.234390 1.096736 6 7 8 9 10 6 C 0.000000 7 C 1.534635 0.000000 8 C 6.089120 4.739984 0.000000 9 H 6.997104 5.690558 1.090730 0.000000 10 H 6.131905 4.872433 1.096100 1.787724 0.000000 11 H 6.262814 4.796245 1.094680 1.793646 1.762381 12 H 2.821332 2.177021 4.037257 4.695082 4.361549 13 H 2.801718 2.173149 3.785818 4.619094 3.643894 14 H 2.170449 1.098042 4.720951 5.762569 4.694860 15 H 2.170664 1.097882 4.940928 5.840249 5.281431 16 H 1.098899 2.164010 6.376294 7.176718 6.534283 17 H 1.099208 2.164830 6.207627 7.113487 6.070887 18 H 2.182927 3.507578 8.208173 9.146964 8.214739 19 H 2.182289 2.821383 7.466898 8.401350 7.655367 20 H 2.182788 2.821250 7.321313 8.346042 7.259986 11 12 13 14 15 11 H 0.000000 12 H 4.490273 0.000000 13 H 4.303210 1.777633 0.000000 14 H 4.640620 3.070726 2.512807 0.000000 15 H 4.836305 2.502600 3.067268 1.761124 0.000000 16 H 6.640948 2.599603 3.120994 3.074368 2.521200 17 H 6.500316 3.148519 2.578725 2.522477 3.075144 18 H 8.284922 4.928926 4.909000 3.798893 3.800217 19 H 7.366491 4.460028 4.789479 3.154311 2.615483 20 H 7.237747 4.802901 4.452438 2.613784 3.155388 16 17 18 19 20 16 H 0.000000 17 H 1.757092 0.000000 18 H 2.502619 2.501621 0.000000 19 H 2.527397 3.081927 1.770626 0.000000 20 H 3.082403 2.528337 1.770754 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8905686 0.6987649 0.6579613 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4973972298 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.43D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000923 -0.017830 -0.007165 Rot= 0.999973 0.007006 0.000854 0.002189 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.326961294 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001811349 0.008718284 -0.003247042 2 6 -0.002531407 -0.014836461 0.007775714 3 8 0.000469419 0.010057186 -0.010858584 4 6 0.000198570 -0.003862820 0.006276532 5 6 0.000039089 -0.000010045 0.000025267 6 6 -0.000037509 -0.000033436 -0.000007675 7 6 0.000070146 0.000000782 0.000027860 8 6 0.000033044 0.000010756 0.000034392 9 1 -0.000009375 -0.000018910 -0.000004104 10 1 0.000006507 -0.000003432 0.000013223 11 1 -0.000023081 -0.000016922 -0.000007512 12 1 0.000024242 -0.000014787 -0.000003423 13 1 -0.000012768 -0.000018092 0.000014090 14 1 0.000003794 -0.000004951 -0.000004838 15 1 -0.000015132 -0.000002432 -0.000008251 16 1 -0.000002413 0.000015882 -0.000000205 17 1 -0.000001185 0.000011857 -0.000004292 18 1 -0.000006458 -0.000006110 -0.000005154 19 1 -0.000003633 0.000008904 -0.000006289 20 1 -0.000013196 0.000004746 -0.000009709 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836461 RMS 0.003292598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011247744 RMS 0.001494151 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-05 DEPred=-2.89D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 1.1852D+00 2.8949D-01 Trust test= 1.03D+00 RLast= 9.65D-02 DXMaxT set to 7.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00110 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03966 0.04123 0.04151 0.04570 Eigenvalues --- 0.05074 0.05422 0.05487 0.05768 0.06171 Eigenvalues --- 0.06542 0.07311 0.08232 0.10663 0.10792 Eigenvalues --- 0.12713 0.13778 0.14053 0.14301 0.14422 Eigenvalues --- 0.15057 0.15663 0.16722 0.17336 0.17961 Eigenvalues --- 0.20495 0.21682 0.23828 0.25784 0.27421 Eigenvalues --- 0.29592 0.30375 0.32978 0.33909 0.34086 Eigenvalues --- 0.34217 0.34539 0.34651 0.34781 0.34828 Eigenvalues --- 0.34871 0.34990 0.35148 0.35541 0.35739 Eigenvalues --- 0.36627 0.42209 0.897501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.27802823D-07 EMin= 6.68909423D-04 Quartic linear search produced a step of 0.04774. Iteration 1 RMS(Cart)= 0.00649636 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28516 0.00001 0.00003 0.00001 0.00004 2.28519 R2 2.57715 -0.00007 -0.00014 -0.00015 -0.00029 2.57686 R3 2.85451 -0.00002 0.00002 -0.00006 -0.00004 2.85447 R4 2.73094 0.00001 0.00003 0.00004 0.00007 2.73100 R5 2.87389 0.00004 -0.00002 0.00011 0.00009 2.87397 R6 2.06850 -0.00001 -0.00001 0.00002 0.00001 2.06851 R7 2.07528 -0.00002 -0.00002 -0.00008 -0.00010 2.07518 R8 2.89507 0.00001 -0.00000 0.00006 0.00005 2.89512 R9 2.07048 -0.00001 0.00000 -0.00003 -0.00003 2.07045 R10 2.07242 -0.00001 0.00000 -0.00003 -0.00003 2.07239 R11 2.07253 0.00001 -0.00000 0.00002 0.00002 2.07255 R12 2.90004 -0.00003 0.00001 -0.00012 -0.00011 2.89993 R13 2.07662 0.00000 -0.00000 0.00001 0.00001 2.07663 R14 2.07720 0.00001 -0.00000 0.00004 0.00004 2.07724 R15 2.07500 0.00001 -0.00000 0.00001 0.00001 2.07500 R16 2.07470 -0.00000 0.00000 -0.00000 0.00000 2.07470 R17 2.06118 0.00001 -0.00000 0.00002 0.00002 2.06120 R18 2.07133 -0.00001 -0.00000 -0.00005 -0.00005 2.07128 R19 2.06865 0.00001 -0.00001 0.00007 0.00006 2.06870 A1 2.15916 -0.00029 0.00014 -0.00013 0.00001 2.15917 A2 2.18504 0.00058 -0.00012 0.00003 -0.00009 2.18495 A3 1.93451 0.00012 -0.00009 0.00012 0.00003 1.93454 A4 2.03582 -0.00001 -0.00008 -0.00036 -0.00044 2.03538 A5 1.88879 0.00002 -0.00011 -0.00025 -0.00036 1.88843 A6 1.90763 0.00001 0.00003 0.00021 0.00024 1.90786 A7 1.88759 -0.00001 0.00004 0.00032 0.00037 1.88795 A8 1.94871 -0.00003 0.00009 -0.00021 -0.00012 1.94858 A9 1.93947 0.00001 0.00006 0.00017 0.00024 1.93970 A10 1.89059 0.00001 -0.00012 -0.00022 -0.00033 1.89026 A11 1.94198 0.00001 -0.00000 0.00005 0.00005 1.94203 A12 1.94001 -0.00000 0.00000 0.00003 0.00003 1.94004 A13 1.94064 -0.00002 0.00001 -0.00020 -0.00019 1.94045 A14 1.88030 0.00000 -0.00000 0.00006 0.00006 1.88035 A15 1.88042 0.00001 -0.00000 0.00004 0.00004 1.88046 A16 1.87761 0.00001 -0.00000 0.00003 0.00003 1.87764 A17 1.96850 -0.00000 -0.00000 0.00001 0.00001 1.96851 A18 1.91019 0.00001 -0.00000 0.00012 0.00012 1.91031 A19 1.90952 0.00000 0.00000 -0.00006 -0.00006 1.90946 A20 1.90937 0.00000 -0.00001 0.00010 0.00009 1.90946 A21 1.91017 -0.00000 0.00000 -0.00007 -0.00006 1.91011 A22 1.85248 -0.00001 0.00000 -0.00011 -0.00010 1.85237 A23 1.96132 -0.00001 -0.00001 -0.00007 -0.00008 1.96125 A24 1.90229 0.00001 0.00002 0.00001 0.00003 1.90232 A25 1.89757 -0.00001 0.00002 -0.00011 -0.00009 1.89748 A26 1.91903 -0.00000 0.00000 0.00003 0.00003 1.91907 A27 1.91949 0.00002 -0.00003 0.00019 0.00016 1.91966 A28 1.86126 -0.00000 -0.00001 -0.00005 -0.00006 1.86120 A29 1.91838 0.00001 -0.00006 0.00010 0.00005 1.91843 A30 1.91580 -0.00002 -0.00002 0.00011 0.00009 1.91589 A31 1.92010 0.00003 0.00007 -0.00002 0.00005 1.92014 A32 1.91409 0.00000 -0.00005 0.00016 0.00010 1.91420 A33 1.92540 -0.00003 0.00003 -0.00034 -0.00031 1.92509 A34 1.86951 -0.00000 0.00003 -0.00001 0.00002 1.86953 D1 -0.69115 0.01125 0.00000 0.00000 0.00000 -0.69115 D2 2.54731 0.00684 0.00085 -0.00022 0.00064 2.54794 D3 -0.09218 -0.00222 -0.00020 0.00165 0.00146 -0.09072 D4 2.01453 -0.00221 -0.00031 0.00199 0.00167 2.01620 D5 -2.21568 -0.00221 -0.00025 0.00202 0.00178 -2.21390 D6 2.95081 0.00221 -0.00105 0.00186 0.00081 2.95163 D7 -1.22567 0.00221 -0.00117 0.00219 0.00103 -1.22464 D8 0.82731 0.00222 -0.00110 0.00223 0.00113 0.82844 D9 2.93271 -0.00000 0.00232 0.00991 0.01223 2.94493 D10 0.80703 0.00002 0.00226 0.01020 0.01245 0.81948 D11 -1.24778 0.00001 0.00236 0.01015 0.01251 -1.23527 D12 3.11180 -0.00001 0.00024 0.00045 0.00069 3.11249 D13 0.98008 -0.00000 0.00022 0.00046 0.00068 0.98077 D14 -1.04238 0.00000 0.00021 0.00058 0.00079 -1.04160 D15 -1.07117 -0.00000 0.00026 0.00042 0.00067 -1.07049 D16 3.08030 0.00000 0.00024 0.00042 0.00067 3.08096 D17 1.05783 0.00001 0.00023 0.00054 0.00077 1.05860 D18 1.04178 -0.00001 0.00021 0.00011 0.00033 1.04211 D19 -1.08995 -0.00000 0.00020 0.00012 0.00032 -1.08962 D20 -3.11241 0.00000 0.00019 0.00024 0.00043 -3.11198 D21 3.14109 -0.00001 0.00001 -0.00019 -0.00018 3.14091 D22 -1.01227 0.00000 -0.00000 0.00003 0.00003 -1.01224 D23 1.01071 -0.00000 0.00000 -0.00007 -0.00006 1.01064 D24 -1.04647 0.00000 0.00000 -0.00006 -0.00006 -1.04652 D25 1.08337 0.00001 -0.00001 0.00016 0.00015 1.08352 D26 3.10634 0.00000 -0.00000 0.00006 0.00006 3.10640 D27 1.04487 -0.00000 0.00001 -0.00014 -0.00013 1.04474 D28 -3.10849 0.00000 -0.00000 0.00008 0.00008 -3.10840 D29 -1.08551 -0.00000 0.00000 -0.00001 -0.00001 -1.08552 D30 3.13985 0.00000 -0.00000 -0.00010 -0.00011 3.13975 D31 -1.02113 0.00000 0.00002 -0.00012 -0.00010 -1.02123 D32 1.02336 0.00001 -0.00001 -0.00005 -0.00006 1.02330 D33 1.00956 -0.00001 0.00000 -0.00033 -0.00033 1.00923 D34 3.13176 -0.00001 0.00003 -0.00035 -0.00032 3.13144 D35 -1.10693 -0.00000 0.00000 -0.00028 -0.00028 -1.10721 D36 -1.01332 -0.00000 0.00000 -0.00022 -0.00022 -1.01354 D37 1.10888 -0.00000 0.00003 -0.00024 -0.00021 1.10866 D38 -3.12982 0.00000 0.00000 -0.00017 -0.00017 -3.12999 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.024272 0.001800 NO RMS Displacement 0.006497 0.001200 NO Predicted change in Energy=-3.163681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.308521 0.429159 2.901297 2 6 0 0.041503 -0.047228 1.846366 3 8 0 1.322981 -0.426355 1.575223 4 6 0 2.371871 0.435068 2.071545 5 6 0 6.229673 -0.169076 2.229397 6 6 0 4.888795 0.556659 2.379331 7 6 0 3.697928 -0.293227 1.916242 8 6 0 -0.882726 -0.428485 0.714062 9 1 0 -1.920944 -0.297089 1.021553 10 1 0 -0.674939 0.197876 -0.161082 11 1 0 -0.703067 -1.466729 0.417141 12 1 0 2.169327 0.686393 3.117480 13 1 0 2.358874 1.363373 1.485040 14 1 0 3.827878 -0.578537 0.863905 15 1 0 3.656661 -1.226922 2.492314 16 1 0 4.744541 0.845681 3.429687 17 1 0 4.914601 1.493824 1.805437 18 1 0 7.061596 0.459419 2.566020 19 1 0 6.248160 -1.092574 2.820560 20 1 0 6.418192 -0.441229 1.183814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209273 0.000000 3 O 2.269840 1.363613 0.000000 4 C 2.805891 2.390383 1.445184 0.000000 5 C 6.599796 6.201210 4.956790 3.908010 0.000000 6 C 5.225016 4.913753 3.785226 2.538587 1.532033 7 C 4.188532 3.665357 2.402996 1.520841 2.554058 8 C 2.418525 1.510519 2.367856 3.630549 7.276658 9 H 2.580850 2.143349 3.293373 4.479599 8.240621 10 H 3.092883 2.145510 2.719577 3.784698 7.315921 11 H 3.149776 2.147569 2.555073 3.976069 7.282242 12 H 2.500527 2.584873 2.081602 1.094609 4.243457 13 H 3.161256 2.736889 2.069863 1.098139 4.229131 14 H 4.719768 3.947677 2.608379 2.146100 2.792999 15 H 4.316542 3.857239 2.632115 2.142415 2.794379 16 H 5.097658 5.042099 4.094410 2.764546 2.162416 17 H 5.442005 5.111125 4.079194 2.767174 2.162034 18 H 7.377801 7.075048 5.890499 4.715784 1.095636 19 H 6.731438 6.369019 5.123681 4.233241 1.096661 20 H 6.996856 6.423113 5.110245 4.234227 1.096745 6 7 8 9 10 6 C 0.000000 7 C 1.534576 0.000000 8 C 6.087207 4.737713 0.000000 9 H 6.996070 5.689658 1.090739 0.000000 10 H 6.126790 4.866048 1.096076 1.787777 0.000000 11 H 6.262045 4.795118 1.094710 1.793487 1.762396 12 H 2.820851 2.176981 4.041584 4.700050 4.367776 13 H 2.801972 2.173321 3.783270 4.613979 3.643092 14 H 2.170422 1.098045 4.715375 5.757866 4.682816 15 H 2.170732 1.097883 4.940214 5.842723 5.275729 16 H 1.098904 2.164030 6.376853 7.178700 6.533302 17 H 1.099227 2.164746 6.204464 7.109608 6.065446 18 H 2.182973 3.507556 8.205509 9.145694 8.207281 19 H 2.182321 2.821424 7.465112 8.402589 7.647532 20 H 2.182681 2.821027 7.316026 8.341960 7.247738 11 12 13 14 15 11 H 0.000000 12 H 4.492039 0.000000 13 H 4.304110 1.777384 0.000000 14 H 4.638743 3.070739 2.512926 0.000000 15 H 4.834364 2.502752 3.067325 1.761089 0.000000 16 H 6.640716 2.598956 3.121068 3.074395 2.521475 17 H 6.500033 3.148004 2.579033 2.522327 3.075170 18 H 8.283581 4.928480 4.909302 3.798879 3.800363 19 H 7.364508 4.459794 4.789764 3.154441 2.615657 20 H 7.235452 4.802442 4.452572 2.613604 3.155240 16 17 18 19 20 16 H 0.000000 17 H 1.757042 0.000000 18 H 2.502771 2.501613 0.000000 19 H 2.527596 3.081933 1.770636 0.000000 20 H 3.082400 2.528168 1.770771 1.769773 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8878374 0.6988358 0.6577860 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4979312933 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000066 -0.004636 -0.000861 Rot= 0.999999 0.001435 0.000160 0.000410 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.326961651 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001888508 0.008736767 -0.003318283 2 6 -0.002722264 -0.014879966 0.007943507 3 8 0.000634325 0.010017459 -0.010948335 4 6 0.000191709 -0.003872022 0.006306646 5 6 0.000008219 -0.000002672 0.000004083 6 6 -0.000005807 -0.000004786 -0.000002227 7 6 0.000011423 0.000006039 0.000010296 8 6 0.000001049 0.000007142 0.000005345 9 1 -0.000000070 -0.000001666 -0.000001035 10 1 0.000000089 -0.000001043 -0.000002486 11 1 -0.000001322 -0.000001799 -0.000002459 12 1 0.000005606 -0.000003221 0.000005301 13 1 -0.000004576 -0.000003650 0.000004231 14 1 0.000000257 -0.000000960 -0.000001466 15 1 -0.000002057 -0.000000951 -0.000001350 16 1 0.000000980 0.000002318 0.000000799 17 1 -0.000000347 0.000001759 -0.000000212 18 1 -0.000001550 -0.000000806 -0.000001305 19 1 -0.000002386 0.000001494 -0.000000264 20 1 -0.000001784 0.000000566 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.014879966 RMS 0.003312234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011285313 RMS 0.001499043 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-07 DEPred=-3.16D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.19D-02 DXMaxT set to 7.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00053 0.00109 0.00222 0.00247 0.00289 Eigenvalues --- 0.03531 0.03962 0.04142 0.04336 0.04576 Eigenvalues --- 0.05080 0.05420 0.05486 0.05778 0.06170 Eigenvalues --- 0.06520 0.07313 0.08235 0.10649 0.10790 Eigenvalues --- 0.12688 0.13774 0.14053 0.14211 0.14441 Eigenvalues --- 0.15046 0.15751 0.16732 0.17293 0.18009 Eigenvalues --- 0.20463 0.21742 0.23782 0.25888 0.27406 Eigenvalues --- 0.29584 0.30381 0.32900 0.33911 0.34112 Eigenvalues --- 0.34234 0.34536 0.34644 0.34778 0.34828 Eigenvalues --- 0.34878 0.34992 0.35148 0.35568 0.36015 Eigenvalues --- 0.36586 0.42446 0.897481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.16401064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63981 -0.63981 Iteration 1 RMS(Cart)= 0.00406614 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28519 0.00000 0.00002 -0.00002 0.00001 2.28520 R2 2.57686 -0.00000 -0.00019 0.00012 -0.00006 2.57679 R3 2.85447 -0.00000 -0.00002 0.00001 -0.00002 2.85445 R4 2.73100 0.00001 0.00004 -0.00001 0.00003 2.73103 R5 2.87397 0.00000 0.00006 -0.00006 -0.00000 2.87397 R6 2.06851 0.00000 0.00001 0.00003 0.00004 2.06855 R7 2.07518 -0.00001 -0.00006 0.00002 -0.00004 2.07514 R8 2.89512 0.00000 0.00003 -0.00001 0.00002 2.89514 R9 2.07045 -0.00000 -0.00002 0.00001 -0.00001 2.07044 R10 2.07239 -0.00000 -0.00002 0.00001 -0.00001 2.07238 R11 2.07255 0.00000 0.00001 -0.00001 0.00000 2.07255 R12 2.89993 -0.00000 -0.00007 0.00004 -0.00003 2.89990 R13 2.07663 0.00000 0.00001 -0.00000 0.00000 2.07663 R14 2.07724 0.00000 0.00002 -0.00001 0.00001 2.07725 R15 2.07500 0.00000 0.00000 -0.00000 0.00000 2.07501 R16 2.07470 0.00000 0.00000 0.00000 0.00001 2.07470 R17 2.06120 -0.00000 0.00001 -0.00001 0.00000 2.06120 R18 2.07128 0.00000 -0.00003 0.00003 -0.00000 2.07128 R19 2.06870 0.00000 0.00004 -0.00002 0.00002 2.06872 A1 2.15917 -0.00033 0.00000 -0.00010 -0.00009 2.15908 A2 2.18495 0.00060 -0.00006 0.00011 0.00005 2.18500 A3 1.93454 0.00014 0.00002 0.00003 0.00005 1.93459 A4 2.03538 -0.00000 -0.00028 -0.00002 -0.00030 2.03509 A5 1.88843 0.00001 -0.00023 0.00004 -0.00019 1.88823 A6 1.90786 -0.00000 0.00015 -0.00002 0.00013 1.90799 A7 1.88795 -0.00001 0.00023 0.00001 0.00024 1.88819 A8 1.94858 -0.00001 -0.00008 0.00002 -0.00005 1.94853 A9 1.93970 0.00000 0.00015 -0.00002 0.00013 1.93984 A10 1.89026 0.00000 -0.00021 -0.00003 -0.00024 1.89002 A11 1.94203 0.00000 0.00003 -0.00002 0.00001 1.94204 A12 1.94004 -0.00000 0.00002 -0.00003 -0.00001 1.94002 A13 1.94045 -0.00000 -0.00012 0.00007 -0.00005 1.94040 A14 1.88035 0.00000 0.00004 -0.00001 0.00003 1.88039 A15 1.88046 0.00000 0.00002 -0.00001 0.00001 1.88047 A16 1.87764 0.00000 0.00002 -0.00000 0.00002 1.87765 A17 1.96851 -0.00000 0.00001 -0.00002 -0.00001 1.96850 A18 1.91031 -0.00000 0.00007 -0.00005 0.00002 1.91032 A19 1.90946 0.00000 -0.00004 0.00003 -0.00000 1.90945 A20 1.90946 0.00000 0.00006 -0.00002 0.00004 1.90950 A21 1.91011 -0.00000 -0.00004 0.00003 -0.00001 1.91010 A22 1.85237 -0.00000 -0.00007 0.00003 -0.00003 1.85234 A23 1.96125 0.00000 -0.00005 0.00004 -0.00001 1.96123 A24 1.90232 -0.00000 0.00002 0.00000 0.00002 1.90234 A25 1.89748 -0.00000 -0.00006 0.00003 -0.00002 1.89746 A26 1.91907 -0.00000 0.00002 0.00000 0.00002 1.91909 A27 1.91966 0.00000 0.00010 -0.00008 0.00003 1.91969 A28 1.86120 -0.00000 -0.00004 0.00000 -0.00004 1.86117 A29 1.91843 0.00000 0.00003 -0.00001 0.00002 1.91845 A30 1.91589 0.00000 0.00006 -0.00004 0.00001 1.91591 A31 1.92014 0.00000 0.00003 0.00000 0.00003 1.92018 A32 1.91420 -0.00000 0.00007 -0.00007 0.00000 1.91420 A33 1.92509 -0.00000 -0.00020 0.00014 -0.00005 1.92504 A34 1.86953 -0.00000 0.00001 -0.00003 -0.00002 1.86951 D1 -0.69115 0.01129 0.00000 0.00000 0.00000 -0.69115 D2 2.54794 0.00683 0.00041 -0.00049 -0.00009 2.54786 D3 -0.09072 -0.00224 0.00093 -0.00101 -0.00008 -0.09080 D4 2.01620 -0.00223 0.00107 -0.00112 -0.00005 2.01615 D5 -2.21390 -0.00224 0.00114 -0.00118 -0.00005 -2.21395 D6 2.95163 0.00223 0.00052 -0.00052 0.00000 2.95163 D7 -1.22464 0.00224 0.00066 -0.00063 0.00003 -1.22461 D8 0.82844 0.00223 0.00073 -0.00069 0.00003 0.82848 D9 2.94493 0.00000 0.00782 0.00019 0.00801 2.95295 D10 0.81948 0.00001 0.00797 0.00015 0.00812 0.82760 D11 -1.23527 0.00001 0.00801 0.00019 0.00820 -1.22707 D12 3.11249 0.00000 0.00044 0.00028 0.00072 3.11322 D13 0.98077 0.00000 0.00044 0.00025 0.00069 0.98146 D14 -1.04160 0.00000 0.00050 0.00023 0.00074 -1.04086 D15 -1.07049 0.00000 0.00043 0.00029 0.00072 -1.06977 D16 3.08096 0.00000 0.00043 0.00027 0.00069 3.08165 D17 1.05860 0.00000 0.00049 0.00024 0.00074 1.05934 D18 1.04211 -0.00000 0.00021 0.00026 0.00047 1.04257 D19 -1.08962 -0.00000 0.00021 0.00023 0.00044 -1.08919 D20 -3.11198 -0.00000 0.00027 0.00021 0.00048 -3.11150 D21 3.14091 -0.00000 -0.00012 0.00006 -0.00006 3.14085 D22 -1.01224 0.00000 0.00002 -0.00002 -0.00001 -1.01224 D23 1.01064 -0.00000 -0.00004 0.00001 -0.00003 1.01061 D24 -1.04652 0.00000 -0.00004 0.00002 -0.00002 -1.04654 D25 1.08352 0.00000 0.00010 -0.00007 0.00003 1.08355 D26 3.10640 0.00000 0.00004 -0.00004 0.00000 3.10640 D27 1.04474 -0.00000 -0.00008 0.00004 -0.00004 1.04470 D28 -3.10840 0.00000 0.00005 -0.00004 0.00001 -3.10840 D29 -1.08552 -0.00000 -0.00001 -0.00001 -0.00002 -1.08554 D30 3.13975 -0.00000 -0.00007 0.00002 -0.00005 3.13970 D31 -1.02123 -0.00000 -0.00006 0.00005 -0.00002 -1.02125 D32 1.02330 -0.00000 -0.00004 0.00000 -0.00003 1.02327 D33 1.00923 -0.00000 -0.00021 0.00012 -0.00009 1.00914 D34 3.13144 -0.00000 -0.00021 0.00015 -0.00006 3.13138 D35 -1.10721 -0.00000 -0.00018 0.00010 -0.00008 -1.10729 D36 -1.01354 0.00000 -0.00014 0.00007 -0.00007 -1.01361 D37 1.10866 0.00000 -0.00014 0.00010 -0.00004 1.10862 D38 -3.12999 0.00000 -0.00011 0.00006 -0.00005 -3.13004 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.016069 0.001800 NO RMS Displacement 0.004066 0.001200 NO Predicted change in Energy=-9.758054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.311133 0.437662 2.897352 2 6 0 0.040781 -0.044667 1.845751 3 8 0 1.322159 -0.427957 1.580210 4 6 0 2.371244 0.433829 2.075533 5 6 0 6.229560 -0.168575 2.226927 6 6 0 4.888521 0.556256 2.379873 7 6 0 3.697452 -0.293528 1.917171 8 6 0 -0.881036 -0.429282 0.712628 9 1 0 -1.919844 -0.294064 1.016452 10 1 0 -0.669291 0.192358 -0.164930 11 1 0 -0.702931 -1.469363 0.421221 12 1 0 2.170473 0.684030 3.122100 13 1 0 2.356604 1.362817 1.490187 14 1 0 3.826034 -0.577156 0.864209 15 1 0 3.657475 -1.228152 2.491832 16 1 0 4.745615 0.843652 3.430862 17 1 0 4.913037 1.494304 1.807359 18 1 0 7.061650 0.459835 2.563277 19 1 0 6.249345 -1.092951 2.816665 20 1 0 6.416667 -0.439047 1.180653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209277 0.000000 3 O 2.269758 1.363581 0.000000 4 C 2.805450 2.390150 1.445199 0.000000 5 C 6.602853 6.201745 4.956623 3.907994 0.000000 6 C 5.226686 4.913957 3.785112 2.538561 1.532044 7 C 4.190960 3.665825 2.402838 1.520840 2.554043 8 C 2.418553 1.510510 2.367861 3.630399 7.274726 9 H 2.580921 2.143358 3.293377 4.479388 8.239768 10 H 3.092899 2.145511 2.719592 3.784552 7.310636 11 H 3.149837 2.147592 2.555146 3.976109 7.280938 12 H 2.503912 2.587596 2.081724 1.094629 4.243167 13 H 3.154813 2.733216 2.070037 1.098118 4.229390 14 H 4.720135 3.946530 2.608506 2.146114 2.793005 15 H 4.323104 3.859861 2.631552 2.142399 2.794370 16 H 5.100997 5.043526 4.094136 2.764509 2.162442 17 H 5.440269 5.109675 4.079349 2.767171 2.162045 18 H 7.380381 7.075447 5.890360 4.715768 1.095629 19 H 6.737148 6.370859 5.123300 4.233202 1.096655 20 H 6.998497 6.422601 5.110164 4.234167 1.096747 6 7 8 9 10 6 C 0.000000 7 C 1.534559 0.000000 8 C 6.085949 4.736233 0.000000 9 H 6.995412 5.689051 1.090741 0.000000 10 H 6.123538 4.862065 1.096075 1.787778 0.000000 11 H 6.261293 4.794145 1.094718 1.793461 1.762391 12 H 2.820463 2.176956 4.044344 4.703308 4.371563 13 H 2.802265 2.173400 3.781339 4.610605 3.642173 14 H 2.170424 1.098047 4.711830 5.754861 4.675385 15 H 2.170741 1.097886 4.939821 5.844292 5.272299 16 H 1.098906 2.164043 6.377174 7.179980 6.532619 17 H 1.099231 2.164729 6.202411 7.107183 6.061961 18 H 2.182984 3.507540 8.203760 9.144848 8.202567 19 H 2.182318 2.821405 7.463897 8.403252 7.642608 20 H 2.182656 2.820951 7.312701 8.339388 7.240170 11 12 13 14 15 11 H 0.000000 12 H 4.493139 0.000000 13 H 4.304031 1.777228 0.000000 14 H 4.637218 3.070756 2.512880 0.000000 15 H 4.833090 2.502968 3.067356 1.761069 0.000000 16 H 6.640379 2.598494 3.121398 3.074415 2.521546 17 H 6.499523 3.147499 2.579387 2.522311 3.075175 18 H 8.282447 4.928099 4.909618 3.798867 3.800370 19 H 7.363015 4.459613 4.789966 3.154452 2.615643 20 H 7.233738 4.802154 4.452711 2.613540 3.155157 16 17 18 19 20 16 H 0.000000 17 H 1.757026 0.000000 18 H 2.502805 2.501614 0.000000 19 H 2.527621 3.081932 1.770646 0.000000 20 H 3.082397 2.528143 1.770774 1.769781 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8856782 0.6988899 0.6576829 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4975729755 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000066 -0.003265 -0.000471 Rot= 0.999999 0.000961 0.000099 0.000268 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.326961754 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001916714 0.008725574 -0.003364890 2 6 -0.002781997 -0.014852315 0.008032640 3 8 0.000701908 0.009973142 -0.011012597 4 6 0.000169233 -0.003854752 0.006339415 5 6 -0.000004154 0.000001156 -0.000002504 6 6 0.000004048 0.000003119 -0.000000194 7 6 -0.000004683 0.000001622 0.000001882 8 6 -0.000006966 -0.000000230 -0.000002552 9 1 0.000001177 0.000002271 0.000000203 10 1 -0.000000756 0.000000130 -0.000002494 11 1 0.000002769 0.000002348 0.000000494 12 1 -0.000000702 0.000001142 0.000003371 13 1 -0.000000417 0.000000870 0.000001264 14 1 -0.000001093 0.000000495 0.000000618 15 1 0.000001554 0.000000086 0.000001200 16 1 0.000000555 -0.000001587 0.000000287 17 1 0.000000366 -0.000001382 0.000000481 18 1 0.000000932 0.000000437 0.000000612 19 1 -0.000000068 -0.000001093 0.000001265 20 1 0.000001580 -0.000001034 0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.014852315 RMS 0.003317368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011298209 RMS 0.001500778 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-07 DEPred=-9.76D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.42D-02 DXMaxT set to 7.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00048 0.00109 0.00222 0.00247 0.00289 Eigenvalues --- 0.03535 0.03960 0.04133 0.04189 0.04576 Eigenvalues --- 0.05080 0.05423 0.05488 0.05763 0.06170 Eigenvalues --- 0.06505 0.07322 0.08236 0.10662 0.10796 Eigenvalues --- 0.12720 0.13752 0.14052 0.14224 0.14454 Eigenvalues --- 0.15080 0.15774 0.16754 0.17280 0.17992 Eigenvalues --- 0.20454 0.21724 0.23745 0.25684 0.27495 Eigenvalues --- 0.29593 0.30377 0.32823 0.33874 0.34074 Eigenvalues --- 0.34243 0.34545 0.34662 0.34779 0.34824 Eigenvalues --- 0.34884 0.34992 0.35148 0.35556 0.35807 Eigenvalues --- 0.36619 0.42448 0.897521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.06199913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46556 -0.69228 0.22672 Iteration 1 RMS(Cart)= 0.00043772 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28520 -0.00000 -0.00000 0.00000 -0.00000 2.28520 R2 2.57679 0.00000 0.00004 -0.00003 0.00000 2.57680 R3 2.85445 0.00000 0.00000 0.00001 0.00001 2.85446 R4 2.73103 0.00000 -0.00000 0.00000 0.00000 2.73103 R5 2.87397 -0.00000 -0.00002 0.00000 -0.00002 2.87395 R6 2.06855 0.00000 0.00002 0.00000 0.00002 2.06857 R7 2.07514 -0.00000 0.00000 -0.00001 -0.00000 2.07514 R8 2.89514 -0.00000 -0.00000 -0.00000 -0.00001 2.89514 R9 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R11 2.07255 -0.00000 -0.00000 0.00000 -0.00000 2.07255 R12 2.89990 0.00000 0.00001 0.00000 0.00001 2.89991 R13 2.07663 -0.00000 -0.00000 -0.00000 -0.00000 2.07663 R14 2.07725 -0.00000 -0.00000 -0.00000 -0.00001 2.07724 R15 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 R16 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07471 R17 2.06120 -0.00000 -0.00000 0.00000 -0.00000 2.06120 R18 2.07128 0.00000 0.00001 -0.00000 0.00001 2.07129 R19 2.06872 -0.00000 -0.00001 -0.00000 -0.00001 2.06871 A1 2.15908 -0.00032 -0.00004 0.00002 -0.00003 2.15905 A2 2.18500 0.00060 0.00005 -0.00004 0.00000 2.18500 A3 1.93459 0.00014 0.00002 0.00002 0.00004 1.93463 A4 2.03509 0.00000 -0.00004 0.00001 -0.00003 2.03505 A5 1.88823 0.00000 -0.00001 0.00000 -0.00000 1.88823 A6 1.90799 -0.00000 0.00001 -0.00000 0.00001 1.90800 A7 1.88819 -0.00000 0.00003 0.00001 0.00004 1.88823 A8 1.94853 -0.00000 0.00000 -0.00001 -0.00001 1.94852 A9 1.93984 0.00000 0.00001 0.00001 0.00002 1.93986 A10 1.89002 -0.00000 -0.00004 -0.00001 -0.00005 1.88997 A11 1.94204 -0.00000 -0.00001 0.00000 -0.00001 1.94203 A12 1.94002 -0.00000 -0.00001 0.00001 -0.00001 1.94002 A13 1.94040 0.00000 0.00002 0.00001 0.00003 1.94043 A14 1.88039 -0.00000 0.00000 -0.00001 -0.00001 1.88038 A15 1.88047 -0.00000 -0.00000 -0.00000 -0.00001 1.88046 A16 1.87765 -0.00000 0.00000 -0.00001 -0.00000 1.87765 A17 1.96850 0.00000 -0.00001 0.00000 -0.00000 1.96850 A18 1.91032 -0.00000 -0.00002 0.00000 -0.00002 1.91031 A19 1.90945 -0.00000 0.00001 -0.00000 0.00001 1.90946 A20 1.90950 -0.00000 -0.00000 -0.00001 -0.00001 1.90949 A21 1.91010 0.00000 0.00001 0.00000 0.00001 1.91012 A22 1.85234 0.00000 0.00001 0.00000 0.00001 1.85235 A23 1.96123 0.00000 0.00001 0.00000 0.00001 1.96125 A24 1.90234 -0.00000 0.00000 -0.00001 -0.00001 1.90233 A25 1.89746 0.00000 0.00001 0.00001 0.00001 1.89747 A26 1.91909 0.00000 0.00000 0.00000 0.00000 1.91909 A27 1.91969 -0.00000 -0.00002 -0.00000 -0.00002 1.91966 A28 1.86117 0.00000 -0.00000 0.00000 0.00000 1.86117 A29 1.91845 -0.00000 -0.00000 -0.00001 -0.00001 1.91844 A30 1.91591 0.00000 -0.00001 -0.00000 -0.00001 1.91589 A31 1.92018 -0.00000 0.00001 0.00000 0.00001 1.92019 A32 1.91420 -0.00000 -0.00002 -0.00000 -0.00003 1.91417 A33 1.92504 0.00000 0.00004 0.00000 0.00005 1.92509 A34 1.86951 -0.00000 -0.00001 0.00001 -0.00001 1.86950 D1 -0.69115 0.01130 0.00000 0.00000 -0.00000 -0.69115 D2 2.54786 0.00684 -0.00018 0.00007 -0.00012 2.54774 D3 -0.09080 -0.00224 -0.00037 -0.00003 -0.00039 -0.09119 D4 2.01615 -0.00224 -0.00040 -0.00004 -0.00044 2.01570 D5 -2.21395 -0.00224 -0.00042 -0.00003 -0.00045 -2.21440 D6 2.95163 0.00224 -0.00018 -0.00009 -0.00027 2.95136 D7 -1.22461 0.00224 -0.00022 -0.00010 -0.00032 -1.22494 D8 0.82848 0.00224 -0.00024 -0.00009 -0.00033 0.82814 D9 2.95295 -0.00000 0.00096 0.00000 0.00096 2.95391 D10 0.82760 -0.00000 0.00096 0.00002 0.00097 0.82857 D11 -1.22707 0.00000 0.00098 0.00003 0.00101 -1.22606 D12 3.11322 0.00000 0.00018 -0.00006 0.00012 3.11334 D13 0.98146 0.00000 0.00017 -0.00005 0.00011 0.98157 D14 -1.04086 0.00000 0.00016 -0.00006 0.00011 -1.04075 D15 -1.06977 0.00000 0.00018 -0.00006 0.00012 -1.06965 D16 3.08165 0.00000 0.00017 -0.00006 0.00011 3.08177 D17 1.05934 0.00000 0.00017 -0.00006 0.00011 1.05944 D18 1.04257 -0.00000 0.00014 -0.00008 0.00007 1.04264 D19 -1.08919 -0.00000 0.00013 -0.00007 0.00006 -1.08913 D20 -3.11150 -0.00000 0.00013 -0.00007 0.00005 -3.11145 D21 3.14085 0.00000 0.00001 0.00002 0.00003 3.14088 D22 -1.01224 0.00000 -0.00001 0.00001 0.00000 -1.01224 D23 1.01061 0.00000 -0.00000 0.00001 0.00001 1.01062 D24 -1.04654 0.00000 0.00000 0.00001 0.00001 -1.04653 D25 1.08355 -0.00000 -0.00002 0.00001 -0.00001 1.08354 D26 3.10640 -0.00000 -0.00001 0.00001 -0.00000 3.10640 D27 1.04470 0.00000 0.00001 0.00001 0.00002 1.04472 D28 -3.10840 -0.00000 -0.00001 0.00001 -0.00001 -3.10840 D29 -1.08554 -0.00000 -0.00001 0.00001 0.00000 -1.08554 D30 3.13970 0.00000 0.00000 0.00003 0.00003 3.13973 D31 -1.02125 -0.00000 0.00001 0.00002 0.00003 -1.02122 D32 1.02327 -0.00000 -0.00000 0.00003 0.00002 1.02329 D33 1.00914 0.00000 0.00003 0.00003 0.00007 1.00921 D34 3.13138 0.00000 0.00004 0.00002 0.00007 3.13144 D35 -1.10729 0.00000 0.00003 0.00003 0.00006 -1.10723 D36 -1.01361 0.00000 0.00002 0.00003 0.00005 -1.01356 D37 1.10862 -0.00000 0.00003 0.00002 0.00005 1.10868 D38 -3.13004 -0.00000 0.00001 0.00003 0.00004 -3.13000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002044 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-5.879314D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.311426 0.438743 2.896845 2 6 0 0.040688 -0.044398 1.845686 3 8 0 1.322055 -0.428219 1.580851 4 6 0 2.371171 0.433652 2.075965 5 6 0 6.229552 -0.168508 2.226636 6 6 0 4.888496 0.556211 2.379929 7 6 0 3.697397 -0.293590 1.917312 8 6 0 -0.880862 -0.429369 0.712460 9 1 0 -1.919734 -0.293914 1.015955 10 1 0 -0.668831 0.191942 -0.165268 11 1 0 -0.702755 -1.469561 0.421472 12 1 0 2.170608 0.683817 3.122590 13 1 0 2.356327 1.362678 1.490688 14 1 0 3.825824 -0.577086 0.864296 15 1 0 3.657594 -1.228283 2.491873 16 1 0 4.745762 0.843409 3.430994 17 1 0 4.912846 1.494355 1.807569 18 1 0 7.061655 0.459902 2.562960 19 1 0 6.249492 -1.092978 2.816225 20 1 0 6.416526 -0.438804 1.180293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209275 0.000000 3 O 2.269741 1.363583 0.000000 4 C 2.805387 2.390128 1.445200 0.000000 5 C 6.603206 6.201820 4.956614 3.907992 0.000000 6 C 5.226872 4.913999 3.785119 2.538570 1.532041 7 C 4.191236 3.665890 2.402828 1.520831 2.554043 8 C 2.418556 1.510516 2.367899 3.630381 7.274528 9 H 2.580928 2.143354 3.293378 4.479379 8.239681 10 H 3.092764 2.145510 2.719772 3.784596 7.310186 11 H 3.149958 2.147600 2.555075 3.976001 7.280676 12 H 2.504299 2.587922 2.081737 1.094639 4.243138 13 H 3.154020 2.732777 2.070063 1.098116 4.229423 14 H 4.720170 3.946408 2.608538 2.146100 2.792994 15 H 4.323898 3.860200 2.631503 2.142403 2.794360 16 H 5.101395 5.043722 4.094123 2.764542 2.162426 17 H 5.440024 5.109514 4.079396 2.767171 2.162046 18 H 7.380668 7.075506 5.890357 4.715771 1.095631 19 H 6.737827 6.371084 5.123250 4.233197 1.096658 20 H 6.998713 6.422586 5.110205 4.234182 1.096746 6 7 8 9 10 6 C 0.000000 7 C 1.534566 0.000000 8 C 6.085828 4.736091 0.000000 9 H 6.995365 5.688990 1.090739 0.000000 10 H 6.123284 4.861772 1.096080 1.787764 0.000000 11 H 6.261101 4.793932 1.094713 1.793487 1.762387 12 H 2.820415 2.176949 4.044673 4.703697 4.371999 13 H 2.802323 2.173408 3.781067 4.610246 3.642033 14 H 2.170432 1.098046 4.711450 5.754531 4.674755 15 H 2.170730 1.097887 4.939853 5.844482 5.272134 16 H 1.098906 2.164041 6.377248 7.180164 6.532637 17 H 1.099228 2.164742 6.202179 7.106948 6.061641 18 H 2.182979 3.507541 8.203580 9.144770 8.202162 19 H 2.182313 2.821393 7.463789 8.403317 7.642220 20 H 2.182672 2.820983 7.312375 8.339138 7.239521 11 12 13 14 15 11 H 0.000000 12 H 4.493250 0.000000 13 H 4.303811 1.777202 0.000000 14 H 4.636877 3.070751 2.512861 0.000000 15 H 4.832951 2.503010 3.067368 1.761070 0.000000 16 H 6.640286 2.598462 3.121511 3.074416 2.521501 17 H 6.499310 3.147399 2.579445 2.522349 3.075172 18 H 8.282202 4.928049 4.909672 3.798869 3.800349 19 H 7.362771 4.459614 4.789992 3.154416 2.615616 20 H 7.233425 4.802147 4.452740 2.613563 3.155190 16 17 18 19 20 16 H 0.000000 17 H 1.757031 0.000000 18 H 2.502782 2.501618 0.000000 19 H 2.527595 3.081931 1.770645 0.000000 20 H 3.082397 2.528167 1.770771 1.769779 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8854579 0.6988924 0.6576684 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.4970524198 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000006 -0.000466 -0.000057 Rot= 1.000000 0.000126 0.000012 0.000034 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.326961748 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001916503 0.008721241 -0.003366397 2 6 -0.002783770 -0.014836630 0.008038325 3 8 0.000706641 0.009962319 -0.011025458 4 6 0.000160720 -0.003846092 0.006354021 5 6 -0.000000406 -0.000000163 0.000000170 6 6 0.000000065 0.000000028 0.000000070 7 6 -0.000000169 -0.000000181 -0.000000285 8 6 0.000000125 -0.000000010 -0.000000580 9 1 0.000000204 0.000000224 -0.000000084 10 1 0.000000164 -0.000000086 -0.000000173 11 1 -0.000000048 -0.000000122 0.000000188 12 1 -0.000000283 0.000000342 -0.000000357 13 1 0.000000251 0.000000115 -0.000000587 14 1 0.000000048 -0.000000341 0.000000126 15 1 -0.000000132 0.000000215 0.000000363 16 1 -0.000000052 0.000000175 -0.000000132 17 1 0.000000191 -0.000000244 -0.000000243 18 1 0.000000038 -0.000000212 0.000000205 19 1 -0.000000037 -0.000000123 0.000000497 20 1 -0.000000055 -0.000000454 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836630 RMS 0.003316763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011297687 RMS 0.001500715 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 5.34D-09 DEPred=-5.88D-09 R=-9.09D-01 Trust test=-9.09D-01 RLast= 1.97D-03 DXMaxT set to 3.52D-01 ITU= -1 0 0 1 0 Eigenvalues --- 0.00049 0.00101 0.00222 0.00247 0.00289 Eigenvalues --- 0.03524 0.03947 0.04082 0.04143 0.04565 Eigenvalues --- 0.05058 0.05418 0.05484 0.05770 0.06179 Eigenvalues --- 0.06512 0.07305 0.08230 0.10621 0.10795 Eigenvalues --- 0.12659 0.13671 0.14051 0.14197 0.14386 Eigenvalues --- 0.14934 0.15558 0.16709 0.17286 0.17940 Eigenvalues --- 0.20464 0.21700 0.23646 0.25761 0.27273 Eigenvalues --- 0.29570 0.30269 0.32968 0.33905 0.34024 Eigenvalues --- 0.34165 0.34485 0.34609 0.34779 0.34824 Eigenvalues --- 0.34860 0.34989 0.35148 0.35500 0.35661 Eigenvalues --- 0.36585 0.41952 0.896761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.04946235D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.02940 -0.03333 0.00393 0.00000 Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28520 0.00000 -0.00000 -0.00000 -0.00000 2.28520 R2 2.57680 0.00000 0.00000 0.00000 0.00000 2.57680 R3 2.85446 -0.00000 0.00000 -0.00000 -0.00000 2.85446 R4 2.73103 -0.00000 -0.00000 -0.00000 -0.00000 2.73103 R5 2.87395 -0.00000 -0.00000 0.00000 -0.00000 2.87395 R6 2.06857 -0.00000 0.00000 -0.00000 -0.00000 2.06857 R7 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 R8 2.89514 -0.00000 -0.00000 -0.00000 -0.00000 2.89514 R9 2.07044 0.00000 0.00000 -0.00000 0.00000 2.07044 R10 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R11 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R12 2.89991 -0.00000 0.00000 -0.00000 -0.00000 2.89991 R13 2.07663 -0.00000 -0.00000 -0.00000 -0.00000 2.07663 R14 2.07724 -0.00000 -0.00000 0.00000 -0.00000 2.07724 R15 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 R16 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 R17 2.06120 -0.00000 -0.00000 -0.00000 -0.00000 2.06120 R18 2.07129 -0.00000 0.00000 -0.00000 0.00000 2.07129 R19 2.06871 0.00000 -0.00000 0.00000 0.00000 2.06871 A1 2.15905 -0.00032 -0.00000 0.00000 -0.00000 2.15905 A2 2.18500 0.00060 -0.00000 0.00000 0.00000 2.18501 A3 1.93463 0.00013 0.00000 -0.00000 -0.00000 1.93463 A4 2.03505 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A5 1.88823 -0.00000 0.00000 -0.00000 -0.00000 1.88823 A6 1.90800 -0.00000 -0.00000 -0.00000 -0.00000 1.90800 A7 1.88823 0.00000 0.00000 0.00000 0.00000 1.88823 A8 1.94852 0.00000 -0.00000 0.00000 0.00000 1.94852 A9 1.93986 -0.00000 0.00000 -0.00000 -0.00000 1.93986 A10 1.88997 -0.00000 -0.00000 0.00000 0.00000 1.88997 A11 1.94203 0.00000 -0.00000 0.00000 0.00000 1.94203 A12 1.94002 0.00000 -0.00000 0.00000 0.00000 1.94002 A13 1.94043 -0.00000 0.00000 -0.00000 -0.00000 1.94043 A14 1.88038 -0.00000 -0.00000 -0.00000 -0.00000 1.88038 A15 1.88046 0.00000 -0.00000 0.00000 0.00000 1.88046 A16 1.87765 -0.00000 -0.00000 0.00000 -0.00000 1.87765 A17 1.96850 -0.00000 -0.00000 -0.00000 -0.00000 1.96850 A18 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A19 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A20 1.90949 0.00000 -0.00000 0.00000 -0.00000 1.90949 A21 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A22 1.85235 -0.00000 0.00000 0.00000 0.00000 1.85235 A23 1.96125 -0.00000 0.00000 -0.00000 0.00000 1.96125 A24 1.90233 0.00000 -0.00000 0.00000 0.00000 1.90233 A25 1.89747 -0.00000 0.00000 -0.00000 -0.00000 1.89747 A26 1.91909 0.00000 0.00000 0.00000 0.00000 1.91909 A27 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A28 1.86117 0.00000 0.00000 0.00000 0.00000 1.86117 A29 1.91844 -0.00000 -0.00000 -0.00000 -0.00000 1.91844 A30 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A31 1.92019 0.00000 0.00000 0.00000 0.00000 1.92019 A32 1.91417 0.00000 -0.00000 0.00000 -0.00000 1.91417 A33 1.92509 0.00000 0.00000 -0.00000 0.00000 1.92509 A34 1.86950 0.00000 -0.00000 0.00000 0.00000 1.86950 D1 -0.69115 0.01130 -0.00000 0.00000 -0.00000 -0.69115 D2 2.54774 0.00684 -0.00000 0.00001 -0.00000 2.54773 D3 -0.09119 -0.00224 -0.00001 -0.00000 -0.00001 -0.09120 D4 2.01570 -0.00224 -0.00001 -0.00000 -0.00002 2.01569 D5 -2.21440 -0.00224 -0.00001 -0.00000 -0.00001 -2.21441 D6 2.95136 0.00224 -0.00001 0.00000 -0.00001 2.95135 D7 -1.22494 0.00224 -0.00001 -0.00000 -0.00001 -1.22495 D8 0.82814 0.00224 -0.00001 0.00000 -0.00001 0.82813 D9 2.95391 0.00000 -0.00000 0.00000 -0.00000 2.95391 D10 0.82857 -0.00000 -0.00000 -0.00000 -0.00000 0.82857 D11 -1.22606 -0.00000 -0.00000 -0.00000 -0.00000 -1.22606 D12 3.11334 0.00000 0.00000 0.00000 0.00000 3.11334 D13 0.98157 0.00000 0.00000 0.00000 0.00000 0.98157 D14 -1.04075 -0.00000 0.00000 0.00000 0.00000 -1.04075 D15 -1.06965 -0.00000 0.00000 0.00000 0.00000 -1.06965 D16 3.08177 -0.00000 0.00000 0.00000 0.00000 3.08177 D17 1.05944 -0.00000 0.00000 0.00000 0.00000 1.05944 D18 1.04264 0.00000 0.00000 0.00000 0.00000 1.04265 D19 -1.08913 0.00000 -0.00000 0.00000 0.00000 -1.08912 D20 -3.11145 0.00000 -0.00000 0.00000 0.00000 -3.11145 D21 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D22 -1.01224 -0.00000 0.00000 -0.00000 -0.00000 -1.01224 D23 1.01062 0.00000 0.00000 -0.00000 -0.00000 1.01062 D24 -1.04653 0.00000 0.00000 -0.00000 -0.00000 -1.04653 D25 1.08354 -0.00000 -0.00000 -0.00000 -0.00000 1.08353 D26 3.10640 0.00000 -0.00000 -0.00000 -0.00000 3.10640 D27 1.04472 0.00000 0.00000 -0.00000 -0.00000 1.04472 D28 -3.10840 -0.00000 -0.00000 -0.00000 -0.00000 -3.10840 D29 -1.08554 0.00000 0.00000 -0.00000 -0.00000 -1.08554 D30 3.13973 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D31 -1.02122 0.00000 0.00000 -0.00001 -0.00000 -1.02122 D32 1.02329 0.00000 0.00000 -0.00001 -0.00000 1.02329 D33 1.00921 -0.00000 0.00000 -0.00001 -0.00001 1.00920 D34 3.13144 0.00000 0.00000 -0.00001 -0.00000 3.13144 D35 -1.10723 0.00000 0.00000 -0.00001 -0.00000 -1.10723 D36 -1.01356 -0.00000 0.00000 -0.00001 -0.00001 -1.01357 D37 1.10868 -0.00000 0.00000 -0.00001 -0.00001 1.10867 D38 -3.13000 -0.00000 0.00000 -0.00001 -0.00001 -3.13000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.608820D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5105 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4452 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0946 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0981 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0979 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.7043 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.1915 -DE/DX = 0.0006 ! ! A3 A(3,2,8) 110.846 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.6 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1875 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3204 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.1876 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.642 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.1458 -DE/DX = 0.0 ! ! A10 A(12,4,13) 108.2873 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2701 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1549 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1782 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7378 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7426 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5814 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7866 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4525 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4042 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4056 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4415 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.132 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3711 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.9955 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7172 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9558 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9885 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6371 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.9183 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7725 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.0187 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.674 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2993 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.1146 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -39.5999 -DE/DX = 0.0113 ! ! D2 D(8,2,3,4) 145.9747 -DE/DX = 0.0068 ! ! D3 D(1,2,8,9) -5.2246 -DE/DX = -0.0022 ! ! D4 D(1,2,8,10) 115.4914 -DE/DX = -0.0022 ! ! D5 D(1,2,8,11) -126.8758 -DE/DX = -0.0022 ! ! D6 D(3,2,8,9) 169.1003 -DE/DX = 0.0022 ! ! D7 D(3,2,8,10) -70.1837 -DE/DX = 0.0022 ! ! D8 D(3,2,8,11) 47.4491 -DE/DX = 0.0022 ! ! D9 D(2,3,4,7) 169.2465 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 47.4738 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -70.248 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 178.3811 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.2398 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -59.6308 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -61.2864 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 176.5722 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 60.7016 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.7389 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.4024 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.273 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9592 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9972 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9042 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9616 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.082 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9834 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8581 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0983 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1969 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8934 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5114 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6304 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8234 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4185 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4396 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0726 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5225 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01377497 RMS(Int)= 0.00404865 Iteration 2 RMS(Cart)= 0.00016214 RMS(Int)= 0.00404709 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00404709 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404709 Iteration 1 RMS(Cart)= 0.00520426 RMS(Int)= 0.00152960 Iteration 2 RMS(Cart)= 0.00196750 RMS(Int)= 0.00169998 Iteration 3 RMS(Cart)= 0.00074404 RMS(Int)= 0.00183974 Iteration 4 RMS(Cart)= 0.00028140 RMS(Int)= 0.00190072 Iteration 5 RMS(Cart)= 0.00010644 RMS(Int)= 0.00192480 Iteration 6 RMS(Cart)= 0.00004026 RMS(Int)= 0.00193405 Iteration 7 RMS(Cart)= 0.00001523 RMS(Int)= 0.00193757 Iteration 8 RMS(Cart)= 0.00000576 RMS(Int)= 0.00193890 Iteration 9 RMS(Cart)= 0.00000218 RMS(Int)= 0.00193941 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00193960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.297615 0.491161 2.870037 2 6 0 0.042269 -0.032709 1.834414 3 8 0 1.323729 -0.413829 1.566141 4 6 0 2.372840 0.438515 2.077511 5 6 0 6.230118 -0.171019 2.226753 6 6 0 4.889645 0.552852 2.388908 7 6 0 3.698494 -0.287767 1.909916 8 6 0 -0.887145 -0.445041 0.717320 9 1 0 -1.923777 -0.297834 1.023011 10 1 0 -0.678189 0.151566 -0.178140 11 1 0 -0.714175 -1.493362 0.453586 12 1 0 2.170294 0.671866 3.127642 13 1 0 2.360452 1.376975 1.507405 14 1 0 3.828873 -0.554245 0.852695 15 1 0 3.656251 -1.231648 2.469094 16 1 0 4.744965 0.823085 3.444206 17 1 0 4.916438 1.500166 1.831950 18 1 0 7.062274 0.450756 2.575081 19 1 0 6.247595 -1.104999 2.801257 20 1 0 6.419048 -0.424487 1.176548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209329 0.000000 3 O 2.268900 1.363584 0.000000 4 C 2.786073 2.390128 1.445207 0.000000 5 C 6.592693 6.201817 4.956614 3.907992 0.000000 6 C 5.209890 4.914000 3.785125 2.538572 1.532042 7 C 4.182995 3.665888 2.402827 1.520832 2.554044 8 C 2.420374 1.510539 2.368425 3.641194 7.280722 9 H 2.584264 2.143362 3.294653 4.484986 8.243245 10 H 3.090558 2.145551 2.714750 3.805139 7.322041 11 H 3.154535 2.147650 2.560513 3.987348 7.288067 12 H 2.487889 2.587925 2.081752 1.094647 4.243139 13 H 3.115566 2.732786 2.070078 1.098126 4.229429 14 H 4.710674 3.946409 2.608538 2.146108 2.793004 15 H 4.331499 3.860200 2.631504 2.142412 2.794361 16 H 5.086006 5.043725 4.094135 2.764548 2.162433 17 H 5.411290 5.109524 4.079410 2.767181 2.162056 18 H 7.365908 7.075507 5.890362 4.715773 1.095637 19 H 6.737376 6.371081 5.123250 4.233199 1.096667 20 H 6.987123 6.422584 5.110203 4.234183 1.096755 6 7 8 9 10 6 C 0.000000 7 C 1.534573 0.000000 8 C 6.096007 4.740791 0.000000 9 H 7.000861 5.691803 1.090744 0.000000 10 H 6.144228 4.869122 1.096108 1.787795 0.000000 11 H 6.271783 4.800625 1.094737 1.793507 1.762430 12 H 2.820418 2.176958 4.050317 4.704382 4.394629 13 H 2.802328 2.173416 3.806687 4.625391 3.684567 14 H 2.170449 1.098055 4.719225 5.760880 4.677008 15 H 2.170744 1.097896 4.932537 5.839510 5.263887 16 H 1.098915 2.164057 6.384725 7.182671 6.556137 17 H 1.099238 2.164757 6.221560 7.118688 6.095821 18 H 2.182980 3.507546 8.212612 9.149777 8.220980 19 H 2.182323 2.821396 7.462095 8.401488 7.643445 20 H 2.182678 2.820982 7.320640 8.345199 7.248296 11 12 13 14 15 11 H 0.000000 12 H 4.489872 0.000000 13 H 4.336208 1.777218 0.000000 14 H 4.656235 3.070768 2.512871 0.000000 15 H 4.819896 2.503022 3.067386 1.761085 0.000000 16 H 6.641683 2.598462 3.121521 3.074442 2.521521 17 H 6.524178 3.147412 2.579452 2.522368 3.075196 18 H 8.291773 4.928050 4.909678 3.798884 3.800356 19 H 7.357217 4.459615 4.790004 3.154432 2.615614 20 H 7.249003 4.802152 4.452745 2.613565 3.155191 16 17 18 19 20 16 H 0.000000 17 H 1.757046 0.000000 18 H 2.502785 2.501622 0.000000 19 H 2.527606 3.081951 1.770659 0.000000 20 H 3.082413 2.528177 1.770786 1.769794 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9023826 0.6996637 0.6573486 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5629815836 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.42D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009000 -0.010529 -0.015685 Rot= 0.999984 0.005386 0.000808 0.001756 Ang= 0.66 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.328058312 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001023941 0.007493544 -0.003221209 2 6 -0.000775889 -0.011720558 0.007285916 3 8 -0.000317150 0.008900431 -0.010676159 4 6 0.000137557 -0.003702168 0.006262704 5 6 -0.000002736 -0.000002226 -0.000001705 6 6 -0.000020506 0.000000603 0.000003025 7 6 -0.000086295 -0.000094666 -0.000115045 8 6 0.000118132 -0.000850328 0.000350470 9 1 0.000043917 -0.000044765 0.000059613 10 1 0.000077635 0.000057091 0.000205154 11 1 -0.000135125 -0.000016974 -0.000111523 12 1 -0.000011151 0.000064877 -0.000167379 13 1 -0.000135595 -0.000032861 0.000122682 14 1 0.000048431 -0.000024166 0.000003228 15 1 0.000043130 -0.000021726 -0.000003685 16 1 -0.000003341 0.000004381 -0.000007104 17 1 -0.000006097 -0.000009881 0.000008074 18 1 -0.000001202 -0.000002204 -0.000000805 19 1 0.000002258 0.000001711 -0.000002049 20 1 0.000000088 -0.000000115 0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011720558 RMS 0.002903829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010417024 RMS 0.001400720 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.00101 0.00222 0.00247 0.00289 Eigenvalues --- 0.03524 0.03947 0.04081 0.04142 0.04565 Eigenvalues --- 0.05058 0.05418 0.05484 0.05770 0.06179 Eigenvalues --- 0.06512 0.07305 0.08230 0.10621 0.10795 Eigenvalues --- 0.12659 0.13666 0.14051 0.14197 0.14384 Eigenvalues --- 0.14933 0.15558 0.16709 0.17286 0.17941 Eigenvalues --- 0.20464 0.21709 0.23646 0.25771 0.27273 Eigenvalues --- 0.29571 0.30269 0.32969 0.33914 0.34033 Eigenvalues --- 0.34166 0.34486 0.34609 0.34779 0.34824 Eigenvalues --- 0.34861 0.34989 0.35148 0.35509 0.35670 Eigenvalues --- 0.36582 0.41958 0.896761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.60827723D-05 EMin= 4.89864120D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05384974 RMS(Int)= 0.00148993 Iteration 2 RMS(Cart)= 0.00208499 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000843 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28530 0.00020 0.00000 0.00056 0.00056 2.28586 R2 2.57680 -0.00085 0.00000 -0.00337 -0.00337 2.57343 R3 2.85450 -0.00020 0.00000 0.00029 0.00029 2.85479 R4 2.73105 -0.00012 0.00000 0.00065 0.00065 2.73170 R5 2.87396 0.00006 0.00000 -0.00043 -0.00043 2.87353 R6 2.06858 -0.00014 0.00000 0.00011 0.00011 2.06869 R7 2.07516 -0.00009 0.00000 -0.00060 -0.00060 2.07456 R8 2.89514 -0.00000 0.00000 0.00002 0.00002 2.89516 R9 2.07045 -0.00000 0.00000 -0.00003 -0.00003 2.07042 R10 2.07240 -0.00000 0.00000 -0.00000 -0.00000 2.07240 R11 2.07257 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.89992 -0.00003 0.00000 -0.00000 -0.00000 2.89992 R13 2.07665 -0.00001 0.00000 -0.00004 -0.00004 2.07661 R14 2.07726 -0.00001 0.00000 -0.00008 -0.00008 2.07718 R15 2.07502 0.00001 0.00000 -0.00007 -0.00007 2.07495 R16 2.07472 0.00002 0.00000 0.00012 0.00012 2.07485 R17 2.06121 -0.00003 0.00000 -0.00004 -0.00004 2.06117 R18 2.07134 -0.00012 0.00000 -0.00008 -0.00008 2.07127 R19 2.06875 0.00002 0.00000 -0.00023 -0.00023 2.06853 A1 2.15758 0.00061 0.00000 0.00171 0.00166 2.15924 A2 2.18784 0.00007 0.00000 -0.00161 -0.00165 2.18619 A3 1.93525 -0.00046 0.00000 -0.00125 -0.00129 1.93396 A4 2.03504 -0.00018 0.00000 -0.00410 -0.00410 2.03094 A5 1.88822 -0.00017 0.00000 -0.00392 -0.00392 1.88430 A6 1.90800 0.00005 0.00000 0.00154 0.00154 1.90954 A7 1.88823 -0.00002 0.00000 0.00309 0.00309 1.89132 A8 1.94852 0.00012 0.00000 0.00161 0.00161 1.95014 A9 1.93986 0.00014 0.00000 0.00240 0.00240 1.94226 A10 1.88997 -0.00012 0.00000 -0.00459 -0.00459 1.88538 A11 1.94202 0.00000 0.00000 -0.00004 -0.00004 1.94198 A12 1.94002 0.00000 0.00000 -0.00001 -0.00001 1.94001 A13 1.94042 0.00000 0.00000 0.00005 0.00005 1.94048 A14 1.88038 -0.00000 0.00000 0.00003 0.00003 1.88041 A15 1.88047 -0.00000 0.00000 -0.00003 -0.00003 1.88044 A16 1.87765 -0.00000 0.00000 0.00000 0.00000 1.87765 A17 1.96849 0.00000 0.00000 -0.00006 -0.00006 1.96843 A18 1.91031 0.00000 0.00000 0.00004 0.00004 1.91035 A19 1.90946 0.00000 0.00000 0.00007 0.00007 1.90953 A20 1.90949 -0.00000 0.00000 0.00001 0.00001 1.90950 A21 1.91012 -0.00000 0.00000 0.00004 0.00004 1.91016 A22 1.85235 -0.00000 0.00000 -0.00010 -0.00010 1.85226 A23 1.96124 -0.00008 0.00000 -0.00021 -0.00021 1.96103 A24 1.90233 0.00006 0.00000 0.00043 0.00043 1.90276 A25 1.89747 0.00005 0.00000 0.00045 0.00045 1.89793 A26 1.91909 0.00000 0.00000 0.00027 0.00027 1.91937 A27 1.91966 -0.00000 0.00000 -0.00056 -0.00056 1.91910 A28 1.86117 -0.00002 0.00000 -0.00039 -0.00039 1.86078 A29 1.91842 -0.00009 0.00000 -0.00099 -0.00099 1.91743 A30 1.91589 -0.00031 0.00000 -0.00034 -0.00034 1.91556 A31 1.92020 0.00033 0.00000 0.00141 0.00141 1.92162 A32 1.91418 0.00012 0.00000 -0.00102 -0.00102 1.91316 A33 1.92508 -0.00009 0.00000 0.00032 0.00032 1.92540 A34 1.86951 0.00003 0.00000 0.00064 0.00064 1.87015 D1 -0.62832 0.01042 0.00000 0.00000 0.00000 -0.62832 D2 2.58589 0.00717 0.00000 0.01667 0.01669 2.60258 D3 -0.10365 -0.00165 0.00000 -0.00243 -0.00244 -0.10610 D4 2.00324 -0.00175 0.00000 -0.00454 -0.00454 1.99869 D5 -2.22686 -0.00170 0.00000 -0.00311 -0.00312 -2.22998 D6 2.96380 0.00169 0.00000 -0.01928 -0.01928 2.94452 D7 -1.21250 0.00159 0.00000 -0.02139 -0.02138 -1.23388 D8 0.84059 0.00164 0.00000 -0.01996 -0.01995 0.82064 D9 2.95391 0.00007 0.00000 0.10806 0.10806 3.06197 D10 0.82857 -0.00000 0.00000 0.10758 0.10758 0.93615 D11 -1.22607 0.00013 0.00000 0.11046 0.11045 -1.11561 D12 3.11334 -0.00002 0.00000 0.00968 0.00968 3.12302 D13 0.98157 -0.00001 0.00000 0.00917 0.00917 0.99074 D14 -1.04075 -0.00004 0.00000 0.00915 0.00915 -1.03160 D15 -1.06965 0.00000 0.00000 0.01002 0.01002 -1.05963 D16 3.08177 0.00001 0.00000 0.00951 0.00951 3.09127 D17 1.05944 -0.00002 0.00000 0.00949 0.00949 1.06893 D18 1.04265 0.00003 0.00000 0.00694 0.00694 1.04958 D19 -1.08912 0.00004 0.00000 0.00643 0.00643 -1.08270 D20 -3.11145 0.00001 0.00000 0.00641 0.00641 -3.10504 D21 3.14088 -0.00000 0.00000 0.00008 0.00008 3.14096 D22 -1.01224 -0.00000 0.00000 0.00008 0.00008 -1.01217 D23 1.01062 0.00000 0.00000 0.00002 0.00002 1.01064 D24 -1.04653 -0.00000 0.00000 0.00008 0.00008 -1.04645 D25 1.08353 0.00000 0.00000 0.00007 0.00007 1.08361 D26 3.10640 0.00000 0.00000 0.00002 0.00002 3.10641 D27 1.04472 -0.00000 0.00000 0.00011 0.00011 1.04483 D28 -3.10840 0.00000 0.00000 0.00010 0.00010 -3.10830 D29 -1.08554 0.00000 0.00000 0.00005 0.00005 -1.08549 D30 3.13973 -0.00000 0.00000 -0.00021 -0.00021 3.13951 D31 -1.02123 0.00002 0.00000 0.00039 0.00039 -1.02084 D32 1.02329 -0.00001 0.00000 -0.00026 -0.00026 1.02303 D33 1.00921 -0.00001 0.00000 -0.00023 -0.00023 1.00898 D34 3.13144 0.00001 0.00000 0.00037 0.00037 3.13181 D35 -1.10723 -0.00002 0.00000 -0.00027 -0.00027 -1.10750 D36 -1.01357 -0.00000 0.00000 -0.00014 -0.00014 -1.01371 D37 1.10867 0.00002 0.00000 0.00046 0.00046 1.10913 D38 -3.13000 -0.00001 0.00000 -0.00018 -0.00018 -3.13019 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.226614 0.001800 NO RMS Displacement 0.053992 0.001200 NO Predicted change in Energy=-3.453637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.327264 0.611080 2.802949 2 6 0 0.037170 0.011768 1.817453 3 8 0 1.312826 -0.425254 1.627158 4 6 0 2.365548 0.428431 2.129768 5 6 0 6.226801 -0.168372 2.194664 6 6 0 4.886771 0.545783 2.398361 7 6 0 3.690375 -0.288009 1.920508 8 6 0 -0.864395 -0.461772 0.701599 9 1 0 -1.907018 -0.279324 0.964901 10 1 0 -0.619818 0.071901 -0.224003 11 1 0 -0.701016 -1.527492 0.512561 12 1 0 2.184457 0.645022 3.187443 13 1 0 2.334231 1.377286 1.578516 14 1 0 3.802638 -0.528744 0.855103 15 1 0 3.662427 -1.245327 2.457428 16 1 0 4.760094 0.789792 3.462305 17 1 0 4.899946 1.506413 1.864273 18 1 0 7.062729 0.448237 2.543091 19 1 0 6.258073 -1.115944 2.745852 20 1 0 6.397809 -0.395474 1.135406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209624 0.000000 3 O 2.268561 1.361799 0.000000 4 C 2.781685 2.385895 1.445552 0.000000 5 C 6.628222 6.203730 4.953302 3.907641 0.000000 6 C 5.230116 4.913375 3.782955 2.538203 1.532055 7 C 4.210521 3.666932 2.399506 1.520606 2.554003 8 C 2.419750 1.510692 2.366070 3.642068 7.252613 9 H 2.582027 2.142766 3.290482 4.484713 8.227006 10 H 3.088485 2.145412 2.721961 3.818345 7.265251 11 H 3.155797 2.148716 2.552021 3.980554 7.257501 12 H 2.541206 2.624638 2.083200 1.094706 4.241199 13 H 3.028178 2.682950 2.072387 1.097810 4.233297 14 H 4.706314 3.923903 2.608820 2.146202 2.793002 15 H 4.413985 3.890031 2.623451 2.142597 2.793723 16 H 5.133021 5.061311 4.089958 2.764071 2.162458 17 H 5.385764 5.087509 4.081053 2.766894 2.162085 18 H 7.396353 7.076407 5.887555 4.715372 1.095621 19 H 6.808270 6.390093 5.117030 4.232777 1.096667 20 H 7.001461 6.410051 5.108792 4.233993 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534573 0.000000 8 C 6.080302 4.718248 0.000000 9 H 6.992222 5.678386 1.090723 0.000000 10 H 6.117505 4.827652 1.096067 1.787102 0.000000 11 H 6.251245 4.775243 1.094618 1.793592 1.762718 12 H 2.816913 2.177949 4.086552 4.747028 4.453132 13 H 2.806957 2.174695 3.792404 4.594461 3.698582 14 H 2.170622 1.098018 4.670037 5.716155 4.591662 15 H 2.170387 1.097962 4.918233 5.846325 5.221377 16 H 1.098893 2.164045 6.389272 7.199334 6.561073 17 H 1.099197 2.164758 6.201064 7.094539 6.073427 18 H 2.182947 3.507483 8.188926 9.136541 8.174348 19 H 2.182328 2.821301 7.438848 8.398835 7.585275 20 H 2.182717 2.821016 7.275451 8.307389 7.163345 11 12 13 14 15 11 H 0.000000 12 H 4.494526 0.000000 13 H 4.334365 1.774060 0.000000 14 H 4.625768 3.071815 2.512468 0.000000 15 H 4.785579 2.508134 3.068337 1.760851 0.000000 16 H 6.625294 2.594304 3.127079 3.074535 2.521182 17 H 6.511719 3.141123 2.584807 2.522771 3.074957 18 H 8.264520 4.924576 4.914492 3.798946 3.799678 19 H 7.320238 4.459860 4.793267 3.154188 2.614824 20 H 7.215449 4.800606 4.455524 2.613665 3.154727 16 17 18 19 20 16 H 0.000000 17 H 1.756933 0.000000 18 H 2.502747 2.501632 0.000000 19 H 2.527662 3.081956 1.770663 0.000000 20 H 3.082438 2.528244 1.770747 1.769785 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8651512 0.7009998 0.6564689 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6209375707 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002835 -0.042560 -0.012841 Rot= 0.999894 0.013867 0.001679 0.004042 Ang= 1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.328093941 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002184354 0.008105124 -0.004151657 2 6 -0.003287037 -0.013791464 0.009114280 3 8 0.001277831 0.009202768 -0.011332513 4 6 -0.000197705 -0.003448245 0.006193010 5 6 -0.000012913 0.000011240 0.000005989 6 6 0.000021919 -0.000014091 -0.000008561 7 6 0.000077436 0.000002848 0.000090454 8 6 -0.000026702 -0.000003103 -0.000000277 9 1 -0.000000217 -0.000004011 0.000001945 10 1 -0.000005847 0.000002304 0.000002807 11 1 -0.000008240 0.000001977 0.000000862 12 1 0.000015233 -0.000039608 0.000046792 13 1 -0.000035715 -0.000036461 0.000036712 14 1 -0.000018579 0.000014140 0.000001000 15 1 0.000006460 0.000001404 -0.000001023 16 1 -0.000000485 -0.000000713 0.000002129 17 1 0.000000179 0.000001664 -0.000002776 18 1 0.000005220 -0.000001708 0.000001342 19 1 0.000005719 -0.000003011 0.000000207 20 1 -0.000000911 -0.000001054 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013791464 RMS 0.003257906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011096186 RMS 0.001474576 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-05 DEPred=-3.45D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.9259D-01 5.8300D-01 Trust test= 1.03D+00 RLast= 1.94D-01 DXMaxT set to 5.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00101 0.00222 0.00247 0.00289 Eigenvalues --- 0.03524 0.03947 0.04056 0.04141 0.04565 Eigenvalues --- 0.05055 0.05418 0.05484 0.05774 0.06185 Eigenvalues --- 0.06531 0.07305 0.08229 0.10616 0.10802 Eigenvalues --- 0.12659 0.13649 0.14051 0.14182 0.14416 Eigenvalues --- 0.14928 0.15559 0.16709 0.17292 0.17927 Eigenvalues --- 0.20461 0.21712 0.23640 0.25975 0.27268 Eigenvalues --- 0.29560 0.30294 0.33028 0.33932 0.34136 Eigenvalues --- 0.34169 0.34486 0.34609 0.34779 0.34828 Eigenvalues --- 0.34865 0.34991 0.35147 0.35545 0.35852 Eigenvalues --- 0.36586 0.42083 0.896931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.37359588D-07 EMin= 4.70005937D-04 Quartic linear search produced a step of 0.06144. Iteration 1 RMS(Cart)= 0.01027486 RMS(Int)= 0.00005671 Iteration 2 RMS(Cart)= 0.00008169 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28586 -0.00002 0.00003 -0.00000 0.00003 2.28589 R2 2.57343 -0.00006 -0.00021 -0.00025 -0.00045 2.57297 R3 2.85479 0.00002 0.00002 0.00008 0.00010 2.85490 R4 2.73170 0.00004 0.00004 0.00006 0.00010 2.73180 R5 2.87353 0.00006 -0.00003 0.00008 0.00006 2.87359 R6 2.06869 0.00003 0.00001 0.00024 0.00025 2.06894 R7 2.07456 -0.00005 -0.00004 -0.00021 -0.00025 2.07431 R8 2.89516 -0.00001 0.00000 -0.00004 -0.00004 2.89512 R9 2.07042 0.00000 -0.00000 0.00001 0.00001 2.07043 R10 2.07240 0.00000 -0.00000 0.00002 0.00002 2.07242 R11 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07255 R12 2.89992 0.00001 -0.00000 0.00003 0.00003 2.89995 R13 2.07661 0.00000 -0.00000 0.00000 -0.00000 2.07661 R14 2.07718 0.00000 -0.00000 -0.00000 -0.00000 2.07718 R15 2.07495 -0.00001 -0.00000 -0.00001 -0.00002 2.07494 R16 2.07485 -0.00000 0.00001 -0.00001 -0.00001 2.07484 R17 2.06117 0.00000 -0.00000 -0.00000 -0.00000 2.06116 R18 2.07127 -0.00000 -0.00000 0.00002 0.00002 2.07129 R19 2.06853 -0.00000 -0.00001 -0.00002 -0.00004 2.06849 A1 2.15924 -0.00034 0.00010 -0.00042 -0.00032 2.15892 A2 2.18619 0.00051 -0.00010 -0.00009 -0.00019 2.18600 A3 1.93396 0.00020 -0.00008 0.00058 0.00050 1.93445 A4 2.03094 0.00007 -0.00025 -0.00019 -0.00045 2.03049 A5 1.88430 0.00015 -0.00024 0.00026 0.00002 1.88432 A6 1.90954 -0.00005 0.00009 -0.00009 0.00000 1.90955 A7 1.89132 -0.00006 0.00019 0.00038 0.00057 1.89190 A8 1.95014 -0.00008 0.00010 -0.00069 -0.00059 1.94954 A9 1.94226 0.00002 0.00015 0.00054 0.00069 1.94295 A10 1.88538 0.00002 -0.00028 -0.00038 -0.00066 1.88472 A11 1.94198 0.00000 -0.00000 -0.00001 -0.00001 1.94197 A12 1.94001 0.00001 -0.00000 0.00008 0.00008 1.94009 A13 1.94048 -0.00000 0.00000 0.00001 0.00002 1.94049 A14 1.88041 -0.00001 0.00000 -0.00005 -0.00004 1.88036 A15 1.88044 -0.00000 -0.00000 -0.00001 -0.00002 1.88043 A16 1.87765 -0.00000 0.00000 -0.00003 -0.00003 1.87762 A17 1.96843 0.00001 -0.00000 0.00002 0.00001 1.96844 A18 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A19 1.90953 -0.00000 0.00000 -0.00000 -0.00000 1.90953 A20 1.90950 -0.00000 0.00000 -0.00003 -0.00003 1.90947 A21 1.91016 -0.00000 0.00000 -0.00001 -0.00000 1.91016 A22 1.85226 0.00000 -0.00001 0.00002 0.00001 1.85227 A23 1.96103 0.00003 -0.00001 0.00002 0.00001 1.96104 A24 1.90276 -0.00003 0.00003 -0.00018 -0.00015 1.90261 A25 1.89793 0.00000 0.00003 0.00009 0.00012 1.89804 A26 1.91937 0.00000 0.00002 0.00005 0.00007 1.91944 A27 1.91910 -0.00001 -0.00003 -0.00003 -0.00006 1.91904 A28 1.86078 0.00001 -0.00002 0.00004 0.00002 1.86080 A29 1.91743 -0.00000 -0.00006 -0.00014 -0.00020 1.91722 A30 1.91556 0.00000 -0.00002 0.00007 0.00005 1.91560 A31 1.92162 0.00001 0.00009 0.00011 0.00019 1.92181 A32 1.91316 -0.00000 -0.00006 -0.00012 -0.00018 1.91298 A33 1.92540 -0.00001 0.00002 0.00003 0.00005 1.92545 A34 1.87015 0.00000 0.00004 0.00006 0.00010 1.87025 D1 -0.62832 0.01110 0.00000 0.00000 0.00000 -0.62832 D2 2.60258 0.00674 0.00103 -0.00091 0.00012 2.60270 D3 -0.10610 -0.00219 -0.00015 -0.00197 -0.00212 -0.10822 D4 1.99869 -0.00220 -0.00028 -0.00217 -0.00245 1.99625 D5 -2.22998 -0.00219 -0.00019 -0.00199 -0.00218 -2.23216 D6 2.94452 0.00219 -0.00118 -0.00107 -0.00225 2.94227 D7 -1.23388 0.00219 -0.00131 -0.00126 -0.00258 -1.23645 D8 0.82064 0.00219 -0.00123 -0.00108 -0.00231 0.81833 D9 3.06197 -0.00002 0.00664 0.01450 0.02114 3.08311 D10 0.93615 0.00002 0.00661 0.01524 0.02185 0.95800 D11 -1.11561 0.00005 0.00679 0.01553 0.02231 -1.09330 D12 3.12302 0.00001 0.00059 0.00133 0.00193 3.12495 D13 0.99074 0.00001 0.00056 0.00138 0.00194 0.99268 D14 -1.03160 0.00002 0.00056 0.00137 0.00194 -1.02967 D15 -1.05963 -0.00000 0.00062 0.00097 0.00158 -1.05805 D16 3.09127 -0.00000 0.00058 0.00101 0.00160 3.09287 D17 1.06893 0.00000 0.00058 0.00101 0.00159 1.07052 D18 1.04958 -0.00001 0.00043 0.00038 0.00081 1.05039 D19 -1.08270 -0.00002 0.00039 0.00043 0.00082 -1.08188 D20 -3.10504 -0.00001 0.00039 0.00042 0.00082 -3.10422 D21 3.14096 -0.00000 0.00000 0.00005 0.00006 3.14102 D22 -1.01217 0.00000 0.00000 0.00003 0.00003 -1.01213 D23 1.01064 -0.00000 0.00000 0.00005 0.00005 1.01069 D24 -1.04645 0.00000 0.00000 0.00004 0.00005 -1.04640 D25 1.08361 0.00000 0.00000 0.00002 0.00002 1.08363 D26 3.10641 0.00000 0.00000 0.00004 0.00004 3.10646 D27 1.04483 -0.00000 0.00001 0.00007 0.00007 1.04490 D28 -3.10830 0.00000 0.00001 0.00004 0.00005 -3.10825 D29 -1.08549 -0.00000 0.00000 0.00007 0.00007 -1.08542 D30 3.13951 0.00001 -0.00001 0.00019 0.00018 3.13969 D31 -1.02084 -0.00001 0.00002 0.00001 0.00004 -1.02080 D32 1.02303 -0.00000 -0.00002 0.00008 0.00006 1.02310 D33 1.00898 0.00001 -0.00001 0.00019 0.00018 1.00916 D34 3.13181 -0.00001 0.00002 0.00002 0.00004 3.13185 D35 -1.10750 -0.00000 -0.00002 0.00009 0.00007 -1.10743 D36 -1.01371 0.00001 -0.00001 0.00019 0.00018 -1.01353 D37 1.10913 -0.00000 0.00003 0.00001 0.00004 1.10917 D38 -3.13019 -0.00000 -0.00001 0.00008 0.00007 -3.13012 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.041632 0.001800 NO RMS Displacement 0.010279 0.001200 NO Predicted change in Energy=-6.202733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.331725 0.633110 2.789251 2 6 0 0.036195 0.018503 1.814508 3 8 0 1.310268 -0.428878 1.640063 4 6 0 2.364046 0.425289 2.139789 5 6 0 6.226256 -0.167048 2.188460 6 6 0 4.886117 0.544613 2.399852 7 6 0 3.688991 -0.288784 1.923094 8 6 0 -0.860318 -0.463997 0.698348 9 1 0 -1.903686 -0.273292 0.952686 10 1 0 -0.607262 0.057606 -0.231855 11 1 0 -0.701032 -1.532642 0.522929 12 1 0 2.187751 0.638820 3.199032 13 1 0 2.328634 1.375814 1.591932 14 1 0 3.797599 -0.525257 0.856366 15 1 0 3.664199 -1.248191 2.456422 16 1 0 4.763015 0.784262 3.465206 17 1 0 4.896153 1.507350 1.869507 18 1 0 7.062682 0.449220 2.536314 19 1 0 6.260776 -1.116783 2.735735 20 1 0 6.393722 -0.389714 1.127694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209641 0.000000 3 O 2.268169 1.361559 0.000000 4 C 2.780678 2.385409 1.445606 0.000000 5 C 6.633877 6.204122 4.953407 3.907672 0.000000 6 C 5.233100 4.913366 3.783076 2.538250 1.532032 7 C 4.215005 3.667306 2.399595 1.520637 2.554008 8 C 2.419696 1.510746 2.366326 3.642129 7.247630 9 H 2.581782 2.142666 3.290318 4.484503 8.224013 10 H 3.087751 2.145499 2.723538 3.819496 7.252955 11 H 3.156435 2.148890 2.551785 3.980255 7.254389 12 H 2.552589 2.632659 2.083348 1.094838 4.240307 13 H 3.010430 2.673409 2.072752 1.097679 4.234115 14 H 4.704166 3.919423 2.609653 2.146110 2.793057 15 H 4.429162 3.896022 2.622730 2.142707 2.793709 16 H 5.141608 5.064980 4.089538 2.764171 2.162441 17 H 5.379678 5.083197 4.081691 2.766853 2.162062 18 H 7.401016 7.076584 5.887664 4.715398 1.095626 19 H 6.821001 6.393978 5.116761 4.232924 1.096676 20 H 7.002755 6.407535 5.109360 4.234012 1.096745 6 7 8 9 10 6 C 0.000000 7 C 1.534588 0.000000 8 C 6.077329 4.714543 0.000000 9 H 6.990328 5.676263 1.090721 0.000000 10 H 6.110668 4.818877 1.096077 1.786994 0.000000 11 H 6.249325 4.772834 1.094598 1.793608 1.762776 12 H 2.815802 2.177656 4.093940 4.755825 4.463282 13 H 2.807908 2.175115 3.788510 4.587016 3.699102 14 H 2.170679 1.098010 4.660999 5.707662 4.574576 15 H 2.170353 1.097959 4.917015 5.849187 5.213187 16 H 1.098892 2.164039 6.390268 7.202505 6.560195 17 H 1.099195 2.164766 6.196352 7.088657 6.066717 18 H 2.182924 3.507489 8.184498 9.133764 8.163587 19 H 2.182371 2.821355 7.435527 8.399356 7.573356 20 H 2.182711 2.821067 7.267114 8.300070 7.145785 11 12 13 14 15 11 H 0.000000 12 H 4.496870 0.000000 13 H 4.333677 1.773634 0.000000 14 H 4.622086 3.071607 2.512566 0.000000 15 H 4.782734 2.508422 3.068628 1.760855 0.000000 16 H 6.624262 2.593065 3.128146 3.074560 2.521093 17 H 6.510246 3.139653 2.585828 2.522849 3.074929 18 H 8.261764 4.923423 4.915449 3.799026 3.799641 19 H 7.316845 4.459408 4.794066 3.154231 2.614861 20 H 7.211626 4.799845 4.456181 2.613780 3.154805 16 17 18 19 20 16 H 0.000000 17 H 1.756940 0.000000 18 H 2.502711 2.501623 0.000000 19 H 2.527724 3.081983 1.770645 0.000000 20 H 3.082433 2.528211 1.770742 1.769774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8558747 0.7012170 0.6563503 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6230858028 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000566 -0.008930 -0.002240 Rot= 0.999996 0.002607 0.000307 0.000726 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.328094626 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002279078 0.008101251 -0.004245290 2 6 -0.003557249 -0.013713538 0.009372198 3 8 0.001555025 0.009021663 -0.011585109 4 6 -0.000296823 -0.003391739 0.006427062 5 6 0.000003456 0.000000670 0.000003359 6 6 -0.000002364 -0.000007594 -0.000004861 7 6 0.000027115 0.000005888 0.000023710 8 6 0.000003429 0.000010995 -0.000002099 9 1 -0.000002375 -0.000002402 -0.000001933 10 1 0.000000692 -0.000001440 0.000000598 11 1 -0.000001976 -0.000002034 0.000000409 12 1 0.000003924 -0.000014037 0.000010034 13 1 -0.000008001 -0.000011690 0.000004502 14 1 -0.000002066 0.000000674 -0.000001728 15 1 -0.000001370 -0.000000184 -0.000000841 16 1 0.000000225 0.000001965 0.000000997 17 1 0.000000725 0.000001731 -0.000000029 18 1 0.000001006 -0.000001238 -0.000000566 19 1 -0.000000616 0.000000826 -0.000000236 20 1 -0.000001835 0.000000233 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.013713538 RMS 0.003287159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011153888 RMS 0.001482008 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.85D-07 DEPred=-6.20D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.84D-02 DXMaxT set to 5.83D-01 ITU= 0 1 0 Eigenvalues --- 0.00045 0.00102 0.00222 0.00247 0.00289 Eigenvalues --- 0.03524 0.03947 0.04132 0.04146 0.04565 Eigenvalues --- 0.05059 0.05418 0.05484 0.05784 0.06185 Eigenvalues --- 0.06397 0.07305 0.08230 0.10630 0.10795 Eigenvalues --- 0.12645 0.13656 0.14054 0.14111 0.14361 Eigenvalues --- 0.14924 0.15559 0.16705 0.17281 0.17838 Eigenvalues --- 0.20301 0.21839 0.23264 0.25852 0.27224 Eigenvalues --- 0.29496 0.30121 0.32730 0.33918 0.34082 Eigenvalues --- 0.34169 0.34491 0.34609 0.34779 0.34827 Eigenvalues --- 0.34862 0.34990 0.35147 0.35548 0.35767 Eigenvalues --- 0.36435 0.41992 0.897241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.69090543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24298 -0.24298 Iteration 1 RMS(Cart)= 0.00266728 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28589 0.00000 0.00001 -0.00000 0.00001 2.28590 R2 2.57297 0.00001 -0.00011 0.00009 -0.00002 2.57295 R3 2.85490 0.00000 0.00002 -0.00004 -0.00001 2.85488 R4 2.73180 0.00001 0.00002 0.00000 0.00003 2.73183 R5 2.87359 0.00002 0.00001 0.00002 0.00004 2.87362 R6 2.06894 0.00001 0.00006 0.00000 0.00006 2.06901 R7 2.07431 -0.00001 -0.00006 -0.00001 -0.00007 2.07424 R8 2.89512 0.00000 -0.00001 0.00001 0.00000 2.89512 R9 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R10 2.07242 -0.00000 0.00000 -0.00001 -0.00000 2.07241 R11 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R12 2.89995 -0.00000 0.00001 -0.00002 -0.00001 2.89994 R13 2.07661 0.00000 -0.00000 0.00000 0.00000 2.07661 R14 2.07718 0.00000 -0.00000 0.00000 0.00000 2.07718 R15 2.07494 0.00000 -0.00000 0.00001 0.00001 2.07494 R16 2.07484 -0.00000 -0.00000 0.00000 -0.00000 2.07484 R17 2.06116 0.00000 -0.00000 0.00000 0.00000 2.06117 R18 2.07129 -0.00000 0.00000 -0.00001 -0.00001 2.07128 R19 2.06849 0.00000 -0.00001 0.00002 0.00001 2.06850 A1 2.15892 -0.00032 -0.00008 -0.00007 -0.00015 2.15878 A2 2.18600 0.00056 -0.00005 0.00013 0.00008 2.18608 A3 1.93445 0.00013 0.00012 -0.00005 0.00008 1.93453 A4 2.03049 0.00003 -0.00011 0.00004 -0.00007 2.03042 A5 1.88432 0.00004 0.00001 0.00005 0.00006 1.88438 A6 1.90955 -0.00001 0.00000 -0.00003 -0.00003 1.90952 A7 1.89190 -0.00002 0.00014 -0.00002 0.00012 1.89201 A8 1.94954 -0.00002 -0.00014 -0.00006 -0.00020 1.94934 A9 1.94295 0.00000 0.00017 -0.00000 0.00017 1.94312 A10 1.88472 0.00001 -0.00016 0.00006 -0.00010 1.88462 A11 1.94197 0.00000 -0.00000 0.00002 0.00002 1.94198 A12 1.94009 -0.00000 0.00002 -0.00002 0.00000 1.94010 A13 1.94049 -0.00000 0.00000 -0.00003 -0.00002 1.94047 A14 1.88036 -0.00000 -0.00001 0.00001 0.00000 1.88036 A15 1.88043 0.00000 -0.00000 0.00001 0.00000 1.88043 A16 1.87762 0.00000 -0.00001 0.00001 -0.00000 1.87762 A17 1.96844 0.00000 0.00000 -0.00001 -0.00000 1.96844 A18 1.91035 -0.00000 0.00000 0.00001 0.00001 1.91036 A19 1.90953 -0.00000 -0.00000 -0.00000 -0.00000 1.90953 A20 1.90947 0.00000 -0.00001 0.00002 0.00001 1.90948 A21 1.91016 0.00000 -0.00000 0.00001 0.00001 1.91016 A22 1.85227 -0.00000 0.00000 -0.00002 -0.00001 1.85226 A23 1.96104 0.00001 0.00000 -0.00000 0.00000 1.96104 A24 1.90261 -0.00000 -0.00004 0.00002 -0.00001 1.90260 A25 1.89804 -0.00000 0.00003 -0.00003 0.00000 1.89805 A26 1.91944 -0.00000 0.00002 -0.00000 0.00001 1.91945 A27 1.91904 -0.00000 -0.00001 0.00002 0.00001 1.91905 A28 1.86080 0.00000 0.00000 -0.00001 -0.00001 1.86079 A29 1.91722 0.00000 -0.00005 0.00007 0.00002 1.91724 A30 1.91560 -0.00000 0.00001 -0.00001 0.00001 1.91561 A31 1.92181 0.00000 0.00005 -0.00005 0.00000 1.92181 A32 1.91298 -0.00000 -0.00004 0.00006 0.00001 1.91299 A33 1.92545 -0.00000 0.00001 -0.00005 -0.00004 1.92541 A34 1.87025 -0.00000 0.00002 -0.00002 0.00000 1.87025 D1 -0.62832 0.01115 0.00000 0.00000 0.00000 -0.62832 D2 2.60270 0.00676 0.00003 -0.00018 -0.00015 2.60254 D3 -0.10822 -0.00221 -0.00052 0.00051 0.00000 -0.10822 D4 1.99625 -0.00221 -0.00059 0.00063 0.00003 1.99628 D5 -2.23216 -0.00221 -0.00053 0.00057 0.00004 -2.23211 D6 2.94227 0.00221 -0.00055 0.00070 0.00015 2.94241 D7 -1.23645 0.00221 -0.00063 0.00081 0.00018 -1.23628 D8 0.81833 0.00221 -0.00056 0.00075 0.00019 0.81852 D9 3.08311 -0.00001 0.00514 0.00013 0.00526 3.08837 D10 0.95800 0.00000 0.00531 0.00018 0.00549 0.96349 D11 -1.09330 0.00001 0.00542 0.00014 0.00556 -1.08774 D12 3.12495 0.00000 0.00047 -0.00001 0.00046 3.12540 D13 0.99268 0.00000 0.00047 -0.00002 0.00045 0.99313 D14 -1.02967 0.00000 0.00047 -0.00000 0.00047 -1.02920 D15 -1.05805 -0.00000 0.00038 -0.00005 0.00034 -1.05771 D16 3.09287 -0.00000 0.00039 -0.00005 0.00033 3.09320 D17 1.07052 0.00000 0.00039 -0.00004 0.00035 1.07087 D18 1.05039 -0.00000 0.00020 -0.00001 0.00018 1.05057 D19 -1.08188 -0.00000 0.00020 -0.00002 0.00018 -1.08170 D20 -3.10422 -0.00000 0.00020 -0.00000 0.00019 -3.10403 D21 3.14102 -0.00000 0.00001 -0.00004 -0.00003 3.14099 D22 -1.01213 0.00000 0.00001 -0.00002 -0.00001 -1.01214 D23 1.01069 -0.00000 0.00001 -0.00004 -0.00003 1.01067 D24 -1.04640 0.00000 0.00001 -0.00002 -0.00001 -1.04641 D25 1.08363 0.00000 0.00001 -0.00000 0.00001 1.08364 D26 3.10646 0.00000 0.00001 -0.00002 -0.00001 3.10645 D27 1.04490 -0.00000 0.00002 -0.00004 -0.00002 1.04488 D28 -3.10825 0.00000 0.00001 -0.00002 -0.00001 -3.10826 D29 -1.08542 -0.00000 0.00002 -0.00004 -0.00002 -1.08545 D30 3.13969 0.00000 0.00004 -0.00005 -0.00001 3.13968 D31 -1.02080 -0.00000 0.00001 -0.00002 -0.00001 -1.02081 D32 1.02310 -0.00000 0.00002 -0.00003 -0.00001 1.02308 D33 1.00916 0.00000 0.00004 -0.00006 -0.00002 1.00914 D34 3.13185 -0.00000 0.00001 -0.00004 -0.00003 3.13183 D35 -1.10743 -0.00000 0.00002 -0.00004 -0.00003 -1.10746 D36 -1.01353 0.00000 0.00004 -0.00005 -0.00001 -1.01354 D37 1.10917 -0.00000 0.00001 -0.00003 -0.00002 1.10915 D38 -3.13012 -0.00000 0.00002 -0.00003 -0.00002 -3.13014 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009978 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-7.016400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332806 0.638390 2.785981 2 6 0 0.035876 0.020060 1.813881 3 8 0 1.309584 -0.429822 1.643338 4 6 0 2.363651 0.424438 2.142341 5 6 0 6.226112 -0.166658 2.186877 6 6 0 4.885931 0.544352 2.400193 7 6 0 3.688654 -0.288983 1.923728 8 6 0 -0.859273 -0.464470 0.697514 9 1 0 -1.902816 -0.271201 0.949188 10 1 0 -0.603502 0.053714 -0.233853 11 1 0 -0.701488 -1.533948 0.525830 12 1 0 2.188606 0.637092 3.202001 13 1 0 2.327173 1.375394 1.595379 14 1 0 3.796343 -0.524379 0.856665 15 1 0 3.664676 -1.248923 2.456132 16 1 0 4.763730 0.782943 3.465890 17 1 0 4.895164 1.507607 1.870773 18 1 0 7.062665 0.449549 2.534532 19 1 0 6.261459 -1.116907 2.733203 20 1 0 6.392643 -0.388249 1.125739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209644 0.000000 3 O 2.268073 1.361547 0.000000 4 C 2.780454 2.385360 1.445621 0.000000 5 C 6.635242 6.204274 4.953477 3.907683 0.000000 6 C 5.233822 4.913418 3.783134 2.538261 1.532032 7 C 4.216116 3.667473 2.399672 1.520656 2.553998 8 C 2.419744 1.510740 2.366374 3.642104 7.246349 9 H 2.581879 2.142675 3.290368 4.484448 8.223277 10 H 3.087801 2.145495 2.723518 3.819389 7.249285 11 H 3.156464 2.148888 2.551927 3.980385 7.253979 12 H 2.555502 2.634740 2.083367 1.094871 4.240041 13 H 3.006026 2.671089 2.072823 1.097641 4.234327 14 H 4.703633 3.918391 2.609936 2.146119 2.793064 15 H 4.432901 3.897563 2.622598 2.142725 2.793698 16 H 5.143719 5.065938 4.089452 2.764179 2.162447 17 H 5.378179 5.082196 4.081880 2.766869 2.162061 18 H 7.402153 7.076691 5.887738 4.715419 1.095626 19 H 6.824088 6.394977 5.116733 4.232939 1.096675 20 H 7.003003 6.406929 5.109513 4.233996 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534581 0.000000 8 C 6.076529 4.713601 0.000000 9 H 6.989824 5.675789 1.090723 0.000000 10 H 6.108421 4.816139 1.096073 1.787001 0.000000 11 H 6.249146 4.772568 1.094602 1.793586 1.762778 12 H 2.815504 2.177554 4.095786 4.758141 4.465567 13 H 2.808132 2.175223 3.787440 4.584937 3.698889 14 H 2.170684 1.098013 4.658721 5.705531 4.569689 15 H 2.170352 1.097959 4.916728 5.850111 5.210588 16 H 1.098894 2.164042 6.390470 7.203322 6.559501 17 H 1.099196 2.164765 6.195092 7.087032 6.064535 18 H 2.182934 3.507487 8.183346 9.133053 8.160316 19 H 2.182373 2.821353 7.434684 8.399602 7.569773 20 H 2.182695 2.821028 7.264948 8.298164 7.140719 11 12 13 14 15 11 H 0.000000 12 H 4.497550 0.000000 13 H 4.333705 1.773563 0.000000 14 H 4.621598 3.071553 2.512628 0.000000 15 H 4.782332 2.508418 3.068689 1.760851 0.000000 16 H 6.624240 2.592716 3.128358 3.074571 2.521113 17 H 6.510180 3.139335 2.586098 2.522853 3.074932 18 H 8.261430 4.923123 4.915697 3.799030 3.799642 19 H 7.316355 4.459194 4.794248 3.154248 2.614857 20 H 7.211049 4.799596 4.456349 2.613753 3.154760 16 17 18 19 20 16 H 0.000000 17 H 1.756933 0.000000 18 H 2.502735 2.501624 0.000000 19 H 2.527736 3.081983 1.770646 0.000000 20 H 3.082427 2.528198 1.770743 1.769772 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8531248 0.7012717 0.6563244 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6222386825 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000076 -0.002150 -0.000454 Rot= 1.000000 0.000621 0.000070 0.000171 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.328094699 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002287080 0.008086580 -0.004275408 2 6 -0.003569136 -0.013667856 0.009436544 3 8 0.001605051 0.008966390 -0.011646840 4 6 -0.000326130 -0.003383025 0.006484895 5 6 0.000001427 -0.000000394 0.000000686 6 6 -0.000001818 -0.000001052 -0.000001008 7 6 0.000002538 0.000000859 0.000001713 8 6 0.000001723 0.000001493 0.000000496 9 1 -0.000000485 0.000000146 -0.000000824 10 1 0.000000496 -0.000000523 -0.000000442 11 1 -0.000000220 -0.000000133 -0.000000119 12 1 0.000000790 -0.000000720 0.000000006 13 1 -0.000000331 -0.000000979 -0.000000168 14 1 0.000000102 -0.000000618 -0.000000086 15 1 -0.000000675 -0.000000349 -0.000000022 16 1 0.000000201 0.000000671 0.000000314 17 1 0.000000161 0.000000141 0.000000084 18 1 -0.000000108 -0.000000416 -0.000000155 19 1 -0.000000501 0.000000105 0.000000275 20 1 -0.000000165 -0.000000319 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.013667856 RMS 0.003290710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011161287 RMS 0.001483007 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.28D-08 DEPred=-7.02D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.49D-03 DXMaxT set to 5.83D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00043 0.00101 0.00222 0.00247 0.00289 Eigenvalues --- 0.03523 0.03948 0.04066 0.04142 0.04564 Eigenvalues --- 0.05058 0.05417 0.05484 0.05766 0.06186 Eigenvalues --- 0.06378 0.07305 0.08230 0.10616 0.10787 Eigenvalues --- 0.12628 0.13716 0.14039 0.14067 0.14328 Eigenvalues --- 0.14927 0.15570 0.16706 0.17241 0.17814 Eigenvalues --- 0.20255 0.21753 0.23313 0.25570 0.27203 Eigenvalues --- 0.29476 0.30170 0.32502 0.33890 0.34050 Eigenvalues --- 0.34176 0.34489 0.34610 0.34780 0.34825 Eigenvalues --- 0.34858 0.34987 0.35147 0.35523 0.35662 Eigenvalues --- 0.36394 0.41840 0.897531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.00464732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44098 -0.53271 0.09173 Iteration 1 RMS(Cart)= 0.00026037 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28590 0.00000 -0.00000 0.00000 0.00000 2.28590 R2 2.57295 0.00000 0.00003 -0.00003 0.00000 2.57295 R3 2.85488 -0.00000 -0.00001 0.00001 -0.00001 2.85488 R4 2.73183 0.00000 0.00000 0.00000 0.00000 2.73183 R5 2.87362 0.00000 0.00001 -0.00001 0.00000 2.87363 R6 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 R7 2.07424 -0.00000 -0.00001 0.00000 -0.00001 2.07424 R8 2.89512 0.00000 0.00000 -0.00000 0.00000 2.89513 R9 2.07043 -0.00000 -0.00000 0.00000 -0.00000 2.07043 R10 2.07241 -0.00000 -0.00000 0.00000 -0.00000 2.07241 R11 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R12 2.89994 -0.00000 -0.00001 0.00000 -0.00000 2.89993 R13 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R14 2.07718 0.00000 0.00000 -0.00000 0.00000 2.07718 R15 2.07494 0.00000 0.00000 -0.00000 0.00000 2.07494 R16 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R17 2.06117 0.00000 0.00000 -0.00000 0.00000 2.06117 R18 2.07128 0.00000 -0.00000 0.00000 -0.00000 2.07128 R19 2.06850 0.00000 0.00001 -0.00000 0.00000 2.06850 A1 2.15878 -0.00029 -0.00004 0.00001 -0.00002 2.15875 A2 2.18608 0.00055 0.00005 -0.00003 0.00003 2.18611 A3 1.93453 0.00012 -0.00001 0.00001 -0.00000 1.93453 A4 2.03042 0.00000 0.00001 -0.00001 -0.00000 2.03042 A5 1.88438 0.00000 0.00002 -0.00002 -0.00000 1.88438 A6 1.90952 -0.00000 -0.00001 0.00002 0.00000 1.90952 A7 1.89201 -0.00000 -0.00000 0.00001 0.00001 1.89202 A8 1.94934 -0.00000 -0.00003 0.00002 -0.00002 1.94932 A9 1.94312 0.00000 0.00001 0.00000 0.00001 1.94313 A10 1.88462 0.00000 0.00002 -0.00002 -0.00000 1.88461 A11 1.94198 0.00000 0.00001 -0.00000 0.00000 1.94199 A12 1.94010 -0.00000 -0.00001 0.00000 -0.00000 1.94009 A13 1.94047 -0.00000 -0.00001 0.00001 -0.00000 1.94047 A14 1.88036 0.00000 0.00001 -0.00000 0.00000 1.88037 A15 1.88043 -0.00000 0.00000 -0.00000 0.00000 1.88043 A16 1.87762 0.00000 0.00000 -0.00000 0.00000 1.87762 A17 1.96844 -0.00000 -0.00000 0.00000 0.00000 1.96844 A18 1.91036 -0.00000 0.00000 -0.00000 -0.00000 1.91036 A19 1.90953 0.00000 -0.00000 0.00000 -0.00000 1.90953 A20 1.90948 0.00000 0.00001 -0.00000 0.00001 1.90949 A21 1.91016 0.00000 0.00000 -0.00000 0.00000 1.91016 A22 1.85226 -0.00000 -0.00001 0.00000 -0.00001 1.85225 A23 1.96104 -0.00000 -0.00000 -0.00000 -0.00000 1.96103 A24 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A25 1.89805 -0.00000 -0.00001 0.00001 -0.00000 1.89804 A26 1.91945 -0.00000 -0.00000 0.00000 0.00000 1.91945 A27 1.91905 0.00000 0.00001 -0.00000 0.00001 1.91906 A28 1.86079 -0.00000 -0.00001 0.00000 -0.00001 1.86078 A29 1.91724 0.00000 0.00003 -0.00001 0.00001 1.91726 A30 1.91561 -0.00000 -0.00000 0.00001 0.00001 1.91561 A31 1.92181 0.00000 -0.00002 0.00000 -0.00001 1.92180 A32 1.91299 -0.00000 0.00002 -0.00001 0.00002 1.91301 A33 1.92541 -0.00000 -0.00002 0.00001 -0.00002 1.92540 A34 1.87025 -0.00000 -0.00001 -0.00000 -0.00001 1.87024 D1 -0.62832 0.01116 0.00000 0.00000 -0.00000 -0.62832 D2 2.60254 0.00677 -0.00008 0.00007 -0.00002 2.60252 D3 -0.10822 -0.00221 0.00020 0.00005 0.00025 -0.10797 D4 1.99628 -0.00221 0.00024 0.00004 0.00028 1.99656 D5 -2.23211 -0.00221 0.00022 0.00005 0.00027 -2.23185 D6 2.94241 0.00221 0.00027 -0.00000 0.00026 2.94268 D7 -1.23628 0.00221 0.00032 -0.00001 0.00030 -1.23598 D8 0.81852 0.00221 0.00029 -0.00001 0.00028 0.81880 D9 3.08837 -0.00000 0.00038 0.00001 0.00039 3.08876 D10 0.96349 0.00000 0.00042 -0.00001 0.00041 0.96390 D11 -1.08774 0.00000 0.00041 0.00000 0.00041 -1.08733 D12 3.12540 -0.00000 0.00003 -0.00000 0.00002 3.12543 D13 0.99313 -0.00000 0.00002 0.00000 0.00002 0.99315 D14 -1.02920 0.00000 0.00003 -0.00000 0.00003 -1.02917 D15 -1.05771 -0.00000 0.00000 0.00001 0.00002 -1.05769 D16 3.09320 -0.00000 0.00000 0.00002 0.00002 3.09322 D17 1.07087 0.00000 0.00001 0.00001 0.00002 1.07090 D18 1.05057 -0.00000 0.00001 0.00000 0.00001 1.05058 D19 -1.08170 -0.00000 0.00000 0.00000 0.00001 -1.08170 D20 -3.10403 0.00000 0.00001 0.00000 0.00001 -3.10402 D21 3.14099 -0.00000 -0.00002 0.00001 -0.00001 3.14099 D22 -1.01214 0.00000 -0.00001 0.00001 0.00000 -1.01214 D23 1.01067 -0.00000 -0.00002 0.00001 -0.00001 1.01066 D24 -1.04641 0.00000 -0.00001 0.00001 -0.00000 -1.04642 D25 1.08364 0.00000 0.00000 0.00000 0.00000 1.08364 D26 3.10645 -0.00000 -0.00001 0.00000 -0.00000 3.10644 D27 1.04488 -0.00000 -0.00002 0.00001 -0.00001 1.04487 D28 -3.10826 0.00000 -0.00001 0.00001 0.00000 -3.10825 D29 -1.08545 -0.00000 -0.00002 0.00001 -0.00001 -1.08545 D30 3.13968 -0.00000 -0.00002 0.00002 0.00000 3.13968 D31 -1.02081 0.00000 -0.00001 0.00001 0.00000 -1.02081 D32 1.02308 0.00000 -0.00001 0.00001 0.00000 1.02308 D33 1.00914 -0.00000 -0.00002 0.00002 -0.00000 1.00914 D34 3.13183 -0.00000 -0.00002 0.00001 -0.00000 3.13183 D35 -1.10746 0.00000 -0.00002 0.00002 -0.00000 -1.10746 D36 -1.01354 -0.00000 -0.00002 0.00002 0.00000 -1.01354 D37 1.10915 0.00000 -0.00001 0.00001 0.00000 1.10915 D38 -3.13014 0.00000 -0.00001 0.00002 0.00000 -3.13013 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-7.930117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2096 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3615 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4456 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5207 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0949 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0976 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0961 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0946 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6888 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.2533 -DE/DX = 0.0005 ! ! A3 A(3,2,8) 110.8404 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.3346 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.967 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.4074 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.4044 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.689 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.3323 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9807 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2675 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1593 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1808 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.737 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7406 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5797 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7831 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4554 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4078 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4053 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4442 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1265 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3591 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0108 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.75 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9764 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9535 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6152 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.8499 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7562 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1118 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.6063 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.318 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.1574 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -35.9999 -DE/DX = 0.0112 ! ! D2 D(8,2,3,4) 149.1148 -DE/DX = 0.0068 ! ! D3 D(1,2,8,9) -6.2003 -DE/DX = -0.0022 ! ! D4 D(1,2,8,10) 114.3784 -DE/DX = -0.0022 ! ! D5 D(1,2,8,11) -127.8907 -DE/DX = -0.0022 ! ! D6 D(3,2,8,9) 168.588 -DE/DX = 0.0022 ! ! D7 D(3,2,8,10) -70.8334 -DE/DX = 0.0022 ! ! D8 D(3,2,8,11) 46.8975 -DE/DX = 0.0022 ! ! D9 D(2,3,4,7) 176.9507 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 55.204 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -62.3226 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.0725 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 56.9021 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.9687 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.6023 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.2274 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.3566 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.1934 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.9769 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.8478 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9656 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9915 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.907 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9551 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.0879 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9864 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8671 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0899 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1914 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8905 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4884 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6183 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8193 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4404 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4529 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0715 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5497 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01374966 RMS(Int)= 0.00405035 Iteration 2 RMS(Cart)= 0.00016064 RMS(Int)= 0.00404878 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00404878 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00404878 Iteration 1 RMS(Cart)= 0.00519801 RMS(Int)= 0.00153141 Iteration 2 RMS(Cart)= 0.00196643 RMS(Int)= 0.00170204 Iteration 3 RMS(Cart)= 0.00074413 RMS(Int)= 0.00184210 Iteration 4 RMS(Cart)= 0.00028163 RMS(Int)= 0.00190326 Iteration 5 RMS(Cart)= 0.00010659 RMS(Int)= 0.00192744 Iteration 6 RMS(Cart)= 0.00004034 RMS(Int)= 0.00193672 Iteration 7 RMS(Cart)= 0.00001527 RMS(Int)= 0.00194026 Iteration 8 RMS(Cart)= 0.00000578 RMS(Int)= 0.00194160 Iteration 9 RMS(Cart)= 0.00000219 RMS(Int)= 0.00194211 Iteration 10 RMS(Cart)= 0.00000083 RMS(Int)= 0.00194230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.316373 0.687457 2.753493 2 6 0 0.038028 0.030634 1.801465 3 8 0 1.311785 -0.417707 1.627266 4 6 0 2.365251 0.427375 2.142918 5 6 0 6.227104 -0.167669 2.187729 6 6 0 4.886948 0.540891 2.409221 7 6 0 3.690238 -0.283502 1.916050 8 6 0 -0.866702 -0.478689 0.703992 9 1 0 -1.907571 -0.272586 0.956580 10 1 0 -0.613691 0.012586 -0.242617 11 1 0 -0.716069 -1.553356 0.560416 12 1 0 2.187653 0.622774 3.205482 13 1 0 2.330954 1.387212 1.611535 14 1 0 3.800508 -0.501455 0.845540 15 1 0 3.664092 -1.252037 2.432569 16 1 0 4.762176 0.762078 3.478379 17 1 0 4.898337 1.512704 1.895699 18 1 0 7.063252 0.442045 2.547606 19 1 0 6.260258 -1.126789 2.718487 20 1 0 6.396205 -0.371967 1.123522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209699 0.000000 3 O 2.267304 1.361548 0.000000 4 C 2.762526 2.385364 1.445632 0.000000 5 C 6.623323 6.204288 4.953483 3.907683 0.000000 6 C 5.216757 4.913426 3.783141 2.538259 1.532036 7 C 4.206781 3.667486 2.399677 1.520660 2.553999 8 C 2.421407 1.510759 2.366846 3.651983 7.253984 9 H 2.585051 2.142692 3.291676 4.489360 8.227981 10 H 3.085534 2.145538 2.718285 3.838870 7.261924 11 H 3.160788 2.148928 2.557354 3.990256 7.264704 12 H 2.545314 2.634916 2.083389 1.094881 4.240022 13 H 2.966827 2.670933 2.072844 1.097648 4.234340 14 H 4.690682 3.918312 2.609953 2.146131 2.793072 15 H 4.439451 3.897676 2.622588 2.142734 2.793712 16 H 5.130564 5.066027 4.089464 2.764187 2.162457 17 H 5.348836 5.082127 4.081899 2.766872 2.162072 18 H 7.386574 7.076705 5.887747 4.715421 1.095631 19 H 6.822374 6.395054 5.116732 4.232941 1.096684 20 H 6.988411 6.406881 5.109519 4.233994 1.096754 6 7 8 9 10 6 C 0.000000 7 C 1.534586 0.000000 8 C 6.087022 4.719416 0.000000 9 H 6.995527 5.679452 1.090728 0.000000 10 H 6.129305 4.824035 1.096099 1.787043 0.000000 11 H 6.260811 4.781822 1.094629 1.793598 1.762815 12 H 2.815480 2.177552 4.098750 4.757109 4.484333 13 H 2.808143 2.175240 3.811853 4.598803 3.741444 14 H 2.170699 1.098023 4.669411 5.713745 4.575312 15 H 2.170371 1.097969 4.910615 5.846478 5.201473 16 H 1.098905 2.164061 6.396952 7.205243 6.580843 17 H 1.099206 2.164780 6.214619 7.098563 6.099607 18 H 2.182938 3.507492 8.193340 9.138803 8.179562 19 H 2.182381 2.821355 7.434500 8.399251 7.570832 20 H 2.182702 2.821025 7.275797 8.306049 7.152123 11 12 13 14 15 11 H 0.000000 12 H 4.490380 0.000000 13 H 4.363042 1.773575 0.000000 14 H 4.646209 3.071566 2.512648 0.000000 15 H 4.773004 2.508423 3.068711 1.760864 0.000000 16 H 6.624720 2.592691 3.128377 3.074600 2.521144 17 H 6.534926 3.139318 2.586108 2.522875 3.074960 18 H 8.273354 4.923101 4.915711 3.799042 3.799662 19 H 7.314942 4.459176 4.794265 3.154258 2.614864 20 H 7.231682 4.799581 4.456359 2.613750 3.154769 16 17 18 19 20 16 H 0.000000 17 H 1.756945 0.000000 18 H 2.502740 2.501629 0.000000 19 H 2.527747 3.082001 1.770661 0.000000 20 H 3.082444 2.528211 1.770757 1.769788 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8710359 0.7019568 0.6560558 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6857345917 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.010081 -0.011880 -0.017328 Rot= 0.999984 0.005358 0.000886 0.001712 Ang= 0.65 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.329174500 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001479626 0.006860627 -0.003955739 2 6 -0.001522073 -0.010695187 0.008250579 3 8 0.000570779 0.007927382 -0.010984907 4 6 -0.000380764 -0.003204255 0.006159747 5 6 -0.000003192 -0.000002642 -0.000000180 6 6 -0.000019286 0.000005463 -0.000005407 7 6 -0.000082598 -0.000112669 -0.000069019 8 6 0.000065761 -0.000783944 0.000417419 9 1 0.000037587 -0.000035640 0.000056529 10 1 0.000066285 0.000075192 0.000190742 11 1 -0.000134020 -0.000022031 -0.000108085 12 1 -0.000023011 0.000056941 -0.000109683 13 1 -0.000134101 -0.000026588 0.000159695 14 1 0.000038491 -0.000015128 0.000000772 15 1 0.000047959 -0.000019934 -0.000008731 16 1 -0.000001712 0.000003755 -0.000004587 17 1 -0.000006670 -0.000010828 0.000008437 18 1 -0.000001427 -0.000002136 -0.000001019 19 1 0.000002618 0.000001296 -0.000002771 20 1 -0.000000253 0.000000327 0.000006207 ------------------------------------------------------------------- Cartesian Forces: Max 0.010984907 RMS 0.002836777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010207119 RMS 0.001371080 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00043 0.00101 0.00222 0.00247 0.00289 Eigenvalues --- 0.03523 0.03948 0.04065 0.04142 0.04564 Eigenvalues --- 0.05058 0.05417 0.05484 0.05766 0.06186 Eigenvalues --- 0.06378 0.07305 0.08230 0.10616 0.10787 Eigenvalues --- 0.12628 0.13713 0.14038 0.14067 0.14326 Eigenvalues --- 0.14926 0.15570 0.16706 0.17241 0.17813 Eigenvalues --- 0.20255 0.21763 0.23313 0.25582 0.27203 Eigenvalues --- 0.29477 0.30170 0.32503 0.33896 0.34054 Eigenvalues --- 0.34182 0.34490 0.34610 0.34780 0.34825 Eigenvalues --- 0.34858 0.34987 0.35147 0.35529 0.35671 Eigenvalues --- 0.36394 0.41847 0.897521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.08032712D-05 EMin= 4.30714978D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06835294 RMS(Int)= 0.00250350 Iteration 2 RMS(Cart)= 0.00340444 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28600 0.00018 0.00000 0.00059 0.00059 2.28659 R2 2.57295 -0.00089 0.00000 -0.00365 -0.00365 2.56931 R3 2.85492 -0.00017 0.00000 0.00022 0.00022 2.85514 R4 2.73185 -0.00017 0.00000 0.00067 0.00067 2.73252 R5 2.87363 0.00006 0.00000 -0.00028 -0.00028 2.87335 R6 2.06902 -0.00009 0.00000 0.00058 0.00058 2.06961 R7 2.07425 -0.00010 0.00000 -0.00098 -0.00098 2.07327 R8 2.89513 -0.00000 0.00000 0.00004 0.00004 2.89517 R9 2.07044 -0.00000 0.00000 -0.00004 -0.00004 2.07041 R10 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.89995 -0.00003 0.00000 -0.00005 -0.00005 2.89990 R13 2.07663 -0.00000 0.00000 -0.00001 -0.00001 2.07662 R14 2.07720 -0.00001 0.00000 -0.00008 -0.00008 2.07712 R15 2.07496 0.00001 0.00000 -0.00005 -0.00005 2.07491 R16 2.07486 0.00001 0.00000 0.00011 0.00011 2.07497 R17 2.06118 -0.00003 0.00000 -0.00001 -0.00001 2.06116 R18 2.07133 -0.00012 0.00000 -0.00014 -0.00014 2.07119 R19 2.06855 0.00002 0.00000 -0.00018 -0.00018 2.06837 A1 2.15743 0.00041 0.00000 0.00006 0.00002 2.15744 A2 2.18868 0.00013 0.00000 -0.00059 -0.00063 2.18805 A3 1.93509 -0.00034 0.00000 -0.00043 -0.00047 1.93462 A4 2.03042 -0.00030 0.00000 -0.00526 -0.00526 2.02515 A5 1.88437 -0.00016 0.00000 -0.00374 -0.00374 1.88064 A6 1.90953 0.00003 0.00000 0.00138 0.00138 1.91090 A7 1.89202 -0.00001 0.00000 0.00413 0.00413 1.89615 A8 1.94932 0.00010 0.00000 0.00038 0.00038 1.94970 A9 1.94313 0.00016 0.00000 0.00354 0.00354 1.94667 A10 1.88462 -0.00012 0.00000 -0.00547 -0.00547 1.87914 A11 1.94198 0.00000 0.00000 -0.00001 -0.00001 1.94197 A12 1.94009 0.00000 0.00000 0.00002 0.00002 1.94011 A13 1.94047 0.00000 0.00000 0.00001 0.00001 1.94048 A14 1.88037 -0.00000 0.00000 0.00003 0.00003 1.88040 A15 1.88043 -0.00000 0.00000 -0.00003 -0.00003 1.88040 A16 1.87762 -0.00000 0.00000 -0.00002 -0.00002 1.87760 A17 1.96843 0.00000 0.00000 -0.00003 -0.00003 1.96840 A18 1.91036 0.00000 0.00000 0.00001 0.00001 1.91037 A19 1.90953 0.00000 0.00000 0.00006 0.00006 1.90959 A20 1.90949 -0.00000 0.00000 0.00005 0.00005 1.90954 A21 1.91017 -0.00000 0.00000 0.00006 0.00006 1.91023 A22 1.85225 -0.00000 0.00000 -0.00016 -0.00016 1.85209 A23 1.96103 -0.00008 0.00000 -0.00023 -0.00023 1.96079 A24 1.90260 0.00005 0.00000 0.00022 0.00022 1.90282 A25 1.89804 0.00006 0.00000 0.00060 0.00060 1.89864 A26 1.91946 0.00000 0.00000 0.00034 0.00034 1.91979 A27 1.91906 -0.00000 0.00000 -0.00050 -0.00050 1.91856 A28 1.86078 -0.00002 0.00000 -0.00043 -0.00043 1.86035 A29 1.91724 -0.00008 0.00000 -0.00086 -0.00086 1.91638 A30 1.91562 -0.00029 0.00000 -0.00011 -0.00011 1.91550 A31 1.92182 0.00032 0.00000 0.00125 0.00125 1.92307 A32 1.91302 0.00011 0.00000 -0.00087 -0.00087 1.91215 A33 1.92539 -0.00009 0.00000 -0.00004 -0.00004 1.92535 A34 1.87024 0.00003 0.00000 0.00066 0.00066 1.87090 D1 -0.56549 0.01021 0.00000 0.00000 0.00000 -0.56549 D2 2.64073 0.00700 0.00000 0.01569 0.01569 2.65642 D3 -0.12043 -0.00162 0.00000 0.00072 0.00072 -0.11971 D4 1.98410 -0.00172 0.00000 -0.00096 -0.00097 1.98313 D5 -2.24430 -0.00167 0.00000 0.00052 0.00052 -2.24378 D6 2.95514 0.00167 0.00000 -0.01528 -0.01528 2.93986 D7 -1.22352 0.00157 0.00000 -0.01696 -0.01696 -1.24048 D8 0.83127 0.00162 0.00000 -0.01548 -0.01547 0.81579 D9 3.08876 0.00006 0.00000 0.13833 0.13833 -3.05609 D10 0.96390 0.00001 0.00000 0.13935 0.13935 1.10325 D11 -1.08733 0.00015 0.00000 0.14279 0.14278 -0.94455 D12 3.12543 -0.00000 0.00000 0.01202 0.01202 3.13745 D13 0.99315 0.00001 0.00000 0.01159 0.01159 1.00474 D14 -1.02917 -0.00002 0.00000 0.01165 0.01165 -1.01752 D15 -1.05769 -0.00001 0.00000 0.01152 0.01152 -1.04617 D16 3.09322 0.00001 0.00000 0.01109 0.01109 3.10431 D17 1.07090 -0.00002 0.00000 0.01115 0.01115 1.08205 D18 1.05058 0.00001 0.00000 0.00724 0.00724 1.05782 D19 -1.08169 0.00003 0.00000 0.00681 0.00681 -1.07489 D20 -3.10402 -0.00000 0.00000 0.00687 0.00687 -3.09715 D21 3.14099 -0.00000 0.00000 0.00014 0.00014 3.14113 D22 -1.01214 -0.00000 0.00000 0.00019 0.00019 -1.01195 D23 1.01066 0.00000 0.00000 0.00004 0.00004 1.01070 D24 -1.04642 -0.00000 0.00000 0.00018 0.00018 -1.04623 D25 1.08364 0.00000 0.00000 0.00024 0.00024 1.08388 D26 3.10644 0.00000 0.00000 0.00008 0.00008 3.10653 D27 1.04487 -0.00000 0.00000 0.00018 0.00018 1.04505 D28 -3.10825 0.00000 0.00000 0.00023 0.00023 -3.10802 D29 -1.08545 0.00000 0.00000 0.00008 0.00008 -1.08537 D30 3.13968 0.00000 0.00000 0.00001 0.00001 3.13970 D31 -1.02082 0.00001 0.00000 0.00038 0.00038 -1.02043 D32 1.02309 -0.00001 0.00000 -0.00024 -0.00024 1.02285 D33 1.00914 0.00000 0.00000 -0.00002 -0.00002 1.00912 D34 3.13183 0.00001 0.00000 0.00035 0.00035 3.13217 D35 -1.10746 -0.00002 0.00000 -0.00027 -0.00027 -1.10773 D36 -1.01354 0.00001 0.00000 0.00012 0.00012 -1.01342 D37 1.10915 0.00001 0.00000 0.00048 0.00048 1.10963 D38 -3.13013 -0.00001 0.00000 -0.00014 -0.00014 -3.13027 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.262112 0.001800 NO RMS Displacement 0.068751 0.001200 NO Predicted change in Energy=-3.760036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332360 0.826160 2.650962 2 6 0 0.039150 0.079432 1.774316 3 8 0 1.296630 -0.432883 1.704753 4 6 0 2.355374 0.413153 2.208898 5 6 0 6.219714 -0.162085 2.147463 6 6 0 4.881618 0.532108 2.420956 7 6 0 3.677895 -0.283438 1.930228 8 6 0 -0.837314 -0.497405 0.687201 9 1 0 -1.879943 -0.239867 0.877650 10 1 0 -0.532266 -0.096518 -0.286198 11 1 0 -0.716579 -1.584310 0.641732 12 1 0 2.206282 0.585850 3.280060 13 1 0 2.297984 1.385372 1.703737 14 1 0 3.764514 -0.468647 0.851439 15 1 0 3.668819 -1.267374 2.417521 16 1 0 4.780361 0.720050 3.498919 17 1 0 4.876582 1.519152 1.937344 18 1 0 7.060961 0.440882 2.506769 19 1 0 6.269534 -1.136792 2.647643 20 1 0 6.365427 -0.332840 1.073938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210013 0.000000 3 O 2.265857 1.359618 0.000000 4 C 2.754979 2.380152 1.445987 0.000000 5 C 6.645285 6.196527 4.950362 3.907403 0.000000 6 C 5.227325 4.906379 3.781044 2.537918 1.532059 7 C 4.222891 3.660116 2.396580 1.520512 2.553970 8 C 2.421397 1.510877 2.365015 3.652114 7.214323 9 H 2.583808 2.142167 3.288156 4.487378 8.198959 10 H 3.085159 2.145506 2.724315 3.850160 7.177482 11 H 3.161487 2.149863 2.551237 3.985318 7.238931 12 H 2.626445 2.687040 2.084916 1.095190 4.236723 13 H 2.851080 2.610132 2.075755 1.097129 4.239279 14 H 4.658238 3.876909 2.611489 2.146146 2.793147 15 H 4.521815 3.924550 2.613750 2.143089 2.793146 16 H 5.183647 5.085639 4.084686 2.763856 2.162483 17 H 5.303071 5.049764 4.084189 2.766490 2.162109 18 H 7.404757 7.069156 5.885083 4.715087 1.095612 19 H 6.887539 6.407775 5.110215 4.232667 1.096684 20 H 6.977867 6.378266 5.108878 4.233812 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534561 0.000000 8 C 6.063991 4.688071 0.000000 9 H 6.978283 5.656800 1.090721 0.000000 10 H 6.085556 4.761611 1.096025 1.786428 0.000000 11 H 6.243771 4.760661 1.094535 1.793488 1.763108 12 H 2.810404 2.177925 4.142444 4.811508 4.547908 13 H 2.813828 2.177242 3.795825 4.558387 3.763794 14 H 2.170902 1.097994 4.604848 5.649152 4.460383 15 H 2.170030 1.098028 4.887954 5.849421 5.131287 16 H 1.098899 2.164072 6.398924 7.221643 6.574032 17 H 1.099165 2.164771 6.186920 7.061709 6.067138 18 H 2.182939 3.507446 8.159287 9.113573 8.108425 19 H 2.182413 2.821256 7.399962 8.387569 7.480245 20 H 2.182724 2.821081 7.214993 8.248230 7.034485 11 12 13 14 15 11 H 0.000000 12 H 4.495941 0.000000 13 H 4.362849 1.769870 0.000000 14 H 4.622648 3.072174 2.512868 0.000000 15 H 4.741897 2.513450 3.070136 1.760606 0.000000 16 H 6.609836 2.586849 3.134889 3.074751 2.520873 17 H 6.526373 3.131205 2.592612 2.523338 3.074734 18 H 8.250448 4.918019 4.921674 3.799201 3.799044 19 H 7.282151 4.458415 4.798487 3.154028 2.614140 20 H 7.204706 4.796817 4.460156 2.613943 3.154404 16 17 18 19 20 16 H 0.000000 17 H 1.756798 0.000000 18 H 2.502686 2.501685 0.000000 19 H 2.527879 3.082025 1.770666 0.000000 20 H 3.082458 2.528241 1.770711 1.769768 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7825100 0.7051448 0.6571162 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8684233981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.008037 -0.056005 -0.019214 Rot= 0.999840 0.017079 0.002218 0.004833 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.329207559 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002589570 0.007187889 -0.005047239 2 6 -0.004321052 -0.012210689 0.010442378 3 8 0.002272471 0.008057939 -0.011784586 4 6 -0.000575743 -0.002843481 0.006117784 5 6 -0.000016228 0.000015875 0.000007234 6 6 0.000055717 -0.000017618 -0.000022971 7 6 0.000151017 0.000007618 0.000187004 8 6 -0.000061101 -0.000000118 0.000009242 9 1 0.000009907 -0.000003926 0.000009112 10 1 -0.000006078 0.000004575 -0.000001489 11 1 -0.000006321 0.000007702 0.000001729 12 1 -0.000034474 -0.000122425 0.000067522 13 1 -0.000064272 -0.000100750 0.000015649 14 1 -0.000027283 0.000026555 0.000000270 15 1 0.000024306 0.000002444 -0.000002732 16 1 0.000001222 -0.000008585 0.000003838 17 1 -0.000005536 0.000001432 -0.000004973 18 1 0.000007685 0.000000150 0.000001672 19 1 0.000005129 -0.000004722 0.000000320 20 1 0.000001064 0.000000136 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.012210689 RMS 0.003203074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010864615 RMS 0.001446319 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.31D-05 DEPred=-3.76D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 9.8048D-01 7.4104D-01 Trust test= 8.79D-01 RLast= 2.47D-01 DXMaxT set to 7.41D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00101 0.00222 0.00247 0.00289 Eigenvalues --- 0.03506 0.03590 0.03951 0.04143 0.04564 Eigenvalues --- 0.05059 0.05417 0.05484 0.05761 0.06163 Eigenvalues --- 0.06424 0.07304 0.08230 0.10595 0.10792 Eigenvalues --- 0.12629 0.13675 0.14041 0.14052 0.14339 Eigenvalues --- 0.14906 0.15501 0.16706 0.17237 0.17980 Eigenvalues --- 0.20321 0.21859 0.23418 0.25649 0.27189 Eigenvalues --- 0.29475 0.30210 0.32578 0.33880 0.34027 Eigenvalues --- 0.34147 0.34487 0.34610 0.34778 0.34819 Eigenvalues --- 0.34858 0.34990 0.35146 0.35498 0.35672 Eigenvalues --- 0.36374 0.42500 0.897531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.47809278D-06 EMin= 5.59363626D-04 Quartic linear search produced a step of -0.08729. Iteration 1 RMS(Cart)= 0.01409299 RMS(Int)= 0.00011128 Iteration 2 RMS(Cart)= 0.00015151 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28659 -0.00002 -0.00005 0.00013 0.00008 2.28667 R2 2.56931 0.00005 0.00032 -0.00077 -0.00045 2.56886 R3 2.85514 0.00002 -0.00002 0.00015 0.00013 2.85528 R4 2.73252 0.00009 -0.00006 0.00006 0.00000 2.73252 R5 2.87335 0.00013 0.00002 0.00035 0.00038 2.87373 R6 2.06961 0.00005 -0.00005 0.00012 0.00007 2.06968 R7 2.07327 -0.00009 0.00009 -0.00039 -0.00031 2.07297 R8 2.89517 -0.00001 -0.00000 -0.00004 -0.00004 2.89513 R9 2.07041 0.00001 0.00000 0.00000 0.00001 2.07041 R10 2.07243 0.00000 0.00000 0.00000 0.00000 2.07244 R11 2.07254 -0.00000 0.00000 0.00001 0.00001 2.07255 R12 2.89990 0.00003 0.00000 0.00007 0.00007 2.89997 R13 2.07662 0.00000 0.00000 0.00001 0.00001 2.07663 R14 2.07712 0.00000 0.00001 0.00001 0.00002 2.07714 R15 2.07491 -0.00001 0.00000 0.00002 0.00002 2.07493 R16 2.07497 -0.00000 -0.00001 -0.00005 -0.00006 2.07492 R17 2.06116 -0.00001 0.00000 -0.00003 -0.00003 2.06114 R18 2.07119 0.00000 0.00001 -0.00001 0.00000 2.07119 R19 2.06837 -0.00001 0.00002 -0.00006 -0.00005 2.06832 A1 2.15744 -0.00020 -0.00000 0.00059 0.00060 2.15804 A2 2.18805 0.00035 0.00006 -0.00092 -0.00087 2.18718 A3 1.93462 0.00017 0.00004 0.00008 0.00013 1.93475 A4 2.02515 0.00047 0.00046 0.00253 0.00299 2.02815 A5 1.88064 0.00037 0.00033 0.00175 0.00207 1.88271 A6 1.91090 -0.00017 -0.00012 -0.00129 -0.00141 1.90950 A7 1.89615 -0.00016 -0.00036 -0.00101 -0.00137 1.89478 A8 1.94970 -0.00014 -0.00003 -0.00097 -0.00100 1.94870 A9 1.94667 0.00001 -0.00031 0.00057 0.00026 1.94693 A10 1.87914 0.00008 0.00048 0.00087 0.00135 1.88049 A11 1.94197 0.00000 0.00000 -0.00003 -0.00003 1.94195 A12 1.94011 0.00001 -0.00000 0.00010 0.00010 1.94021 A13 1.94048 -0.00000 -0.00000 -0.00003 -0.00003 1.94045 A14 1.88040 -0.00001 -0.00000 -0.00003 -0.00003 1.88037 A15 1.88040 -0.00000 0.00000 -0.00001 -0.00001 1.88039 A16 1.87760 -0.00000 0.00000 -0.00001 -0.00001 1.87759 A17 1.96840 0.00002 0.00000 0.00009 0.00009 1.96849 A18 1.91037 -0.00001 -0.00000 0.00002 0.00002 1.91039 A19 1.90959 -0.00000 -0.00001 0.00003 0.00002 1.90962 A20 1.90954 -0.00001 -0.00000 -0.00004 -0.00004 1.90950 A21 1.91023 -0.00001 -0.00001 -0.00013 -0.00014 1.91009 A22 1.85209 0.00001 0.00001 0.00004 0.00005 1.85214 A23 1.96079 0.00007 0.00002 -0.00006 -0.00004 1.96075 A24 1.90282 -0.00005 -0.00002 -0.00025 -0.00027 1.90255 A25 1.89864 0.00001 -0.00005 0.00035 0.00029 1.89893 A26 1.91979 -0.00001 -0.00003 -0.00019 -0.00022 1.91957 A27 1.91856 -0.00003 0.00004 0.00005 0.00009 1.91865 A28 1.86035 0.00002 0.00004 0.00012 0.00016 1.86051 A29 1.91638 -0.00002 0.00008 -0.00046 -0.00038 1.91599 A30 1.91550 0.00001 0.00001 0.00015 0.00016 1.91567 A31 1.92307 0.00001 -0.00011 0.00031 0.00020 1.92327 A32 1.91215 0.00000 0.00008 -0.00014 -0.00006 1.91209 A33 1.92535 -0.00000 0.00000 -0.00006 -0.00006 1.92529 A34 1.87090 0.00000 -0.00006 0.00022 0.00016 1.87106 D1 -0.56549 0.01086 -0.00000 0.00000 0.00000 -0.56549 D2 2.65642 0.00664 -0.00137 0.00323 0.00187 2.65828 D3 -0.11971 -0.00215 -0.00006 -0.00044 -0.00050 -0.12021 D4 1.98313 -0.00215 0.00008 -0.00080 -0.00072 1.98242 D5 -2.24378 -0.00214 -0.00005 -0.00026 -0.00031 -2.24408 D6 2.93986 0.00214 0.00133 -0.00365 -0.00232 2.93754 D7 -1.24048 0.00214 0.00148 -0.00402 -0.00254 -1.24302 D8 0.81579 0.00215 0.00135 -0.00348 -0.00213 0.81367 D9 -3.05609 -0.00007 -0.01208 -0.01574 -0.02781 -3.08390 D10 1.10325 -0.00003 -0.01216 -0.01486 -0.02703 1.07623 D11 -0.94455 0.00007 -0.01246 -0.01461 -0.02707 -0.97162 D12 3.13745 0.00003 -0.00105 -0.00163 -0.00267 3.13477 D13 1.00474 0.00003 -0.00101 -0.00117 -0.00218 1.00256 D14 -1.01752 0.00004 -0.00102 -0.00137 -0.00238 -1.01990 D15 -1.04617 -0.00002 -0.00101 -0.00267 -0.00367 -1.04984 D16 3.10431 -0.00002 -0.00097 -0.00221 -0.00318 3.10113 D17 1.08205 -0.00002 -0.00097 -0.00241 -0.00338 1.07867 D18 1.05782 -0.00002 -0.00063 -0.00183 -0.00246 1.05536 D19 -1.07489 -0.00002 -0.00059 -0.00137 -0.00196 -1.07685 D20 -3.09715 -0.00001 -0.00060 -0.00157 -0.00217 -3.09931 D21 3.14113 -0.00000 -0.00001 0.00008 0.00007 3.14120 D22 -1.01195 -0.00000 -0.00002 0.00011 0.00009 -1.01186 D23 1.01070 0.00000 -0.00000 0.00018 0.00017 1.01087 D24 -1.04623 0.00000 -0.00002 0.00010 0.00009 -1.04615 D25 1.08388 -0.00000 -0.00002 0.00012 0.00010 1.08398 D26 3.10653 0.00000 -0.00001 0.00019 0.00019 3.10671 D27 1.04505 0.00000 -0.00002 0.00013 0.00012 1.04517 D28 -3.10802 -0.00000 -0.00002 0.00015 0.00013 -3.10789 D29 -1.08537 0.00000 -0.00001 0.00023 0.00022 -1.08515 D30 3.13970 0.00002 -0.00000 0.00070 0.00070 3.14040 D31 -1.02043 -0.00001 -0.00003 0.00020 0.00017 -1.02026 D32 1.02285 -0.00001 0.00002 0.00027 0.00029 1.02314 D33 1.00912 0.00002 0.00000 0.00065 0.00065 1.00977 D34 3.13217 -0.00001 -0.00003 0.00015 0.00012 3.13229 D35 -1.10773 -0.00001 0.00002 0.00022 0.00024 -1.10749 D36 -1.01342 0.00002 -0.00001 0.00070 0.00069 -1.01273 D37 1.10963 -0.00000 -0.00004 0.00020 0.00016 1.10980 D38 -3.13027 -0.00001 0.00001 0.00027 0.00028 -3.12999 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.045854 0.001800 NO RMS Displacement 0.014088 0.001200 NO Predicted change in Energy=-2.182726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332068 0.801896 2.669809 2 6 0 0.038091 0.073160 1.777532 3 8 0 1.298974 -0.426827 1.687526 4 6 0 2.358122 0.416859 2.194758 5 6 0 6.222175 -0.163738 2.156106 6 6 0 4.883555 0.533339 2.419389 7 6 0 3.681227 -0.283325 1.926987 8 6 0 -0.844629 -0.494954 0.690786 9 1 0 -1.887507 -0.251278 0.897350 10 1 0 -0.554959 -0.074942 -0.279242 11 1 0 -0.713562 -1.579655 0.626034 12 1 0 2.202939 0.592115 3.264677 13 1 0 2.305559 1.387266 1.685951 14 1 0 3.773191 -0.474250 0.849624 15 1 0 3.668323 -1.264597 2.419468 16 1 0 4.777189 0.727002 3.495851 17 1 0 4.881961 1.517840 1.930571 18 1 0 7.062305 0.440136 2.516509 19 1 0 6.268489 -1.135950 2.661455 20 1 0 6.373009 -0.340096 1.084190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210054 0.000000 3 O 2.266040 1.359380 0.000000 4 C 2.758813 2.382173 1.445989 0.000000 5 C 6.644881 6.200188 4.952443 3.907620 0.000000 6 C 5.228533 4.909407 3.782429 2.538078 1.532037 7 C 4.223272 3.663586 2.398555 1.520712 2.554058 8 C 2.420964 1.510948 2.364988 3.653895 7.224721 9 H 2.582668 2.141940 3.287683 4.489436 8.207257 10 H 3.084708 2.145684 2.725631 3.853386 7.201968 11 H 3.161382 2.150053 2.550702 3.985248 7.242264 12 H 2.612305 2.677215 2.083939 1.095227 4.237275 13 H 2.875363 2.622341 2.074645 1.096968 4.238696 14 H 4.668487 3.887370 2.612676 2.146131 2.792998 15 H 4.509567 3.921768 2.617520 2.143459 2.793458 16 H 5.176144 5.083226 4.086483 2.764222 2.162479 17 H 5.314617 5.057035 4.083944 2.766174 2.162116 18 H 7.404804 7.072506 5.886834 4.715231 1.095615 19 H 6.879148 6.407896 5.113460 4.233201 1.096686 20 H 6.984009 6.386133 5.110515 4.233870 1.096749 6 7 8 9 10 6 C 0.000000 7 C 1.534599 0.000000 8 C 6.071043 4.696420 0.000000 9 H 6.984233 5.663213 1.090706 0.000000 10 H 6.101644 4.780810 1.096026 1.786378 0.000000 11 H 6.245686 4.763100 1.094509 1.793417 1.763190 12 H 2.811346 2.177417 4.134526 4.800760 4.539860 13 H 2.813039 2.177484 3.802208 4.570396 3.765979 14 H 2.170786 1.098007 4.620597 5.665288 4.490731 15 H 2.170108 1.097999 4.893612 5.849009 5.151158 16 H 1.098904 2.164077 6.400501 7.219932 6.582268 17 H 1.099176 2.164710 6.195341 7.072696 6.081146 18 H 2.182903 3.507509 8.168676 9.121341 8.130451 19 H 2.182468 2.821407 7.408837 8.391363 7.505523 20 H 2.182686 2.821208 7.230010 8.263106 7.065832 11 12 13 14 15 11 H 0.000000 12 H 4.492772 0.000000 13 H 4.363615 1.770642 0.000000 14 H 4.626323 3.071694 2.513688 0.000000 15 H 4.745165 2.511794 3.070432 1.760698 0.000000 16 H 6.610966 2.588127 3.133791 3.074661 2.520844 17 H 6.527341 3.132725 2.591281 2.523142 3.074719 18 H 8.253336 4.918972 4.920723 3.799063 3.799295 19 H 7.286210 4.458563 4.798234 3.153901 2.614569 20 H 7.208738 4.797189 4.459826 2.613823 3.154837 16 17 18 19 20 16 H 0.000000 17 H 1.756845 0.000000 18 H 2.502630 2.501733 0.000000 19 H 2.528000 3.082086 1.770650 0.000000 20 H 3.082442 2.528144 1.770714 1.769766 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8079247 0.7039435 0.6563092 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.7803997437 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001438 0.011482 0.002140 Rot= 0.999995 -0.003044 -0.000335 -0.000799 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.329208743 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002560366 0.007327647 -0.004939407 2 6 -0.004212218 -0.012295026 0.010452898 3 8 0.002485971 0.007831051 -0.011909622 4 6 -0.000793407 -0.002984800 0.006516357 5 6 -0.000012405 0.000000875 -0.000010538 6 6 -0.000010389 0.000013046 0.000003854 7 6 -0.000051590 0.000008140 -0.000061766 8 6 -0.000009295 0.000032417 -0.000019510 9 1 0.000001051 0.000008007 -0.000001813 10 1 -0.000000483 -0.000002991 -0.000010192 11 1 0.000014663 0.000002081 0.000001490 12 1 -0.000008016 0.000022913 -0.000014209 13 1 0.000028419 0.000047032 -0.000018992 14 1 0.000007997 -0.000006804 -0.000002853 15 1 -0.000009850 0.000003652 0.000003238 16 1 0.000002347 -0.000002775 -0.000000823 17 1 0.000005030 -0.000004400 0.000003465 18 1 0.000001899 0.000001691 0.000002067 19 1 -0.000002000 -0.000000971 0.000002261 20 1 0.000001912 -0.000000785 0.000004094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012295026 RMS 0.003225370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010854056 RMS 0.001442911 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.18D-06 DEPred=-2.18D-06 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 1.2463D+00 1.4540D-01 Trust test= 5.43D-01 RLast= 4.85D-02 DXMaxT set to 7.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00066 0.00100 0.00222 0.00247 0.00289 Eigenvalues --- 0.03529 0.03949 0.03987 0.04142 0.04564 Eigenvalues --- 0.05054 0.05416 0.05484 0.05769 0.06172 Eigenvalues --- 0.06450 0.07302 0.08231 0.10594 0.10796 Eigenvalues --- 0.12635 0.13780 0.14040 0.14224 0.14353 Eigenvalues --- 0.14933 0.15558 0.16707 0.17243 0.19040 Eigenvalues --- 0.20559 0.21992 0.23485 0.25665 0.27259 Eigenvalues --- 0.29620 0.30169 0.32996 0.33869 0.34038 Eigenvalues --- 0.34233 0.34478 0.34611 0.34783 0.34826 Eigenvalues --- 0.34858 0.34988 0.35154 0.35511 0.35670 Eigenvalues --- 0.36802 0.42379 0.897531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.89443557D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67204 0.32796 Iteration 1 RMS(Cart)= 0.00441064 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28667 -0.00001 -0.00003 -0.00003 -0.00005 2.28662 R2 2.56886 0.00008 0.00015 0.00014 0.00029 2.56914 R3 2.85528 0.00000 -0.00004 0.00002 -0.00002 2.85525 R4 2.73252 -0.00006 -0.00000 -0.00004 -0.00004 2.73248 R5 2.87373 -0.00005 -0.00012 0.00000 -0.00012 2.87361 R6 2.06968 -0.00001 -0.00002 0.00004 0.00001 2.06969 R7 2.07297 0.00005 0.00010 0.00000 0.00010 2.07307 R8 2.89513 -0.00001 0.00001 -0.00003 -0.00001 2.89512 R9 2.07041 0.00000 -0.00000 0.00001 0.00001 2.07042 R10 2.07244 0.00000 -0.00000 0.00001 0.00001 2.07244 R11 2.07255 -0.00000 -0.00000 -0.00001 -0.00001 2.07254 R12 2.89997 -0.00001 -0.00002 0.00001 -0.00002 2.89996 R13 2.07663 -0.00000 -0.00000 -0.00000 -0.00001 2.07662 R14 2.07714 -0.00001 -0.00001 -0.00001 -0.00002 2.07712 R15 2.07493 0.00000 -0.00001 0.00001 -0.00000 2.07493 R16 2.07492 -0.00000 0.00002 -0.00001 0.00001 2.07493 R17 2.06114 0.00000 0.00001 -0.00001 -0.00000 2.06113 R18 2.07119 0.00001 -0.00000 0.00003 0.00003 2.07122 R19 2.06832 -0.00000 0.00002 -0.00001 0.00000 2.06832 A1 2.15804 -0.00026 -0.00020 0.00007 -0.00012 2.15791 A2 2.18718 0.00049 0.00028 -0.00015 0.00013 2.18731 A3 1.93475 0.00011 -0.00004 0.00012 0.00008 1.93483 A4 2.02815 -0.00019 -0.00098 0.00006 -0.00092 2.02723 A5 1.88271 -0.00010 -0.00068 0.00021 -0.00047 1.88224 A6 1.90950 0.00003 0.00046 -0.00024 0.00022 1.90972 A7 1.89478 0.00005 0.00045 -0.00002 0.00043 1.89521 A8 1.94870 0.00005 0.00033 -0.00007 0.00025 1.94895 A9 1.94693 -0.00002 -0.00009 -0.00000 -0.00009 1.94684 A10 1.88049 -0.00002 -0.00044 0.00013 -0.00032 1.88017 A11 1.94195 -0.00000 0.00001 0.00000 0.00001 1.94196 A12 1.94021 -0.00000 -0.00003 -0.00001 -0.00004 1.94017 A13 1.94045 0.00001 0.00001 0.00003 0.00004 1.94049 A14 1.88037 0.00000 0.00001 -0.00002 -0.00001 1.88036 A15 1.88039 -0.00000 0.00000 -0.00000 -0.00000 1.88039 A16 1.87759 -0.00000 0.00000 -0.00001 -0.00000 1.87759 A17 1.96849 -0.00001 -0.00003 -0.00003 -0.00005 1.96843 A18 1.91039 0.00000 -0.00001 -0.00003 -0.00004 1.91035 A19 1.90962 0.00000 -0.00001 0.00002 0.00001 1.90962 A20 1.90950 0.00000 0.00001 -0.00002 -0.00000 1.90950 A21 1.91009 0.00001 0.00005 0.00003 0.00007 1.91016 A22 1.85214 -0.00000 -0.00002 0.00003 0.00002 1.85216 A23 1.96075 -0.00001 0.00001 0.00003 0.00005 1.96080 A24 1.90255 0.00001 0.00009 -0.00003 0.00006 1.90261 A25 1.89893 -0.00001 -0.00010 0.00001 -0.00009 1.89884 A26 1.91957 0.00000 0.00007 -0.00001 0.00006 1.91964 A27 1.91865 0.00001 -0.00003 -0.00003 -0.00006 1.91859 A28 1.86051 -0.00000 -0.00005 0.00003 -0.00002 1.86049 A29 1.91599 -0.00000 0.00013 -0.00007 0.00006 1.91605 A30 1.91567 0.00001 -0.00005 -0.00004 -0.00010 1.91557 A31 1.92327 -0.00002 -0.00007 0.00005 -0.00002 1.92325 A32 1.91209 -0.00000 0.00002 -0.00005 -0.00003 1.91206 A33 1.92529 0.00001 0.00002 0.00012 0.00014 1.92543 A34 1.87106 -0.00000 -0.00005 -0.00002 -0.00007 1.87099 D1 -0.56549 0.01085 -0.00000 0.00000 0.00000 -0.56549 D2 2.65828 0.00655 -0.00061 -0.00053 -0.00114 2.65714 D3 -0.12021 -0.00217 0.00016 -0.00129 -0.00112 -0.12133 D4 1.98242 -0.00217 0.00024 -0.00141 -0.00118 1.98124 D5 -2.24408 -0.00218 0.00010 -0.00143 -0.00133 -2.24541 D6 2.93754 0.00217 0.00076 -0.00073 0.00003 2.93757 D7 -1.24302 0.00218 0.00083 -0.00085 -0.00002 -1.24304 D8 0.81367 0.00217 0.00070 -0.00087 -0.00017 0.81349 D9 -3.08390 0.00003 0.00912 0.00006 0.00918 -3.07472 D10 1.07623 0.00001 0.00886 0.00017 0.00903 1.08526 D11 -0.97162 -0.00002 0.00888 0.00016 0.00904 -0.96258 D12 3.13477 -0.00000 0.00088 0.00002 0.00090 3.13567 D13 1.00256 -0.00000 0.00071 0.00003 0.00074 1.00331 D14 -1.01990 -0.00000 0.00078 0.00001 0.00079 -1.01911 D15 -1.04984 0.00000 0.00121 -0.00019 0.00102 -1.04883 D16 3.10113 0.00000 0.00104 -0.00018 0.00086 3.10199 D17 1.07867 -0.00000 0.00111 -0.00020 0.00091 1.07958 D18 1.05536 0.00001 0.00081 -0.00008 0.00073 1.05608 D19 -1.07685 0.00000 0.00064 -0.00007 0.00057 -1.07628 D20 -3.09931 0.00000 0.00071 -0.00009 0.00062 -3.09870 D21 3.14120 0.00000 -0.00002 0.00006 0.00004 3.14123 D22 -1.01186 0.00000 -0.00003 -0.00000 -0.00003 -1.01189 D23 1.01087 0.00000 -0.00006 0.00003 -0.00003 1.01085 D24 -1.04615 0.00000 -0.00003 0.00003 0.00000 -1.04614 D25 1.08398 -0.00000 -0.00003 -0.00003 -0.00007 1.08392 D26 3.10671 -0.00000 -0.00006 -0.00000 -0.00006 3.10665 D27 1.04517 0.00000 -0.00004 0.00004 -0.00000 1.04517 D28 -3.10789 -0.00000 -0.00004 -0.00002 -0.00007 -3.10795 D29 -1.08515 -0.00000 -0.00007 0.00001 -0.00006 -1.08522 D30 3.14040 -0.00001 -0.00023 -0.00002 -0.00025 3.14015 D31 -1.02026 0.00000 -0.00006 -0.00004 -0.00010 -1.02036 D32 1.02314 0.00000 -0.00009 -0.00003 -0.00013 1.02301 D33 1.00977 -0.00001 -0.00021 0.00005 -0.00017 1.00960 D34 3.13229 0.00000 -0.00004 0.00003 -0.00001 3.13228 D35 -1.10749 0.00001 -0.00008 0.00004 -0.00004 -1.10753 D36 -1.01273 -0.00001 -0.00023 0.00000 -0.00023 -1.01296 D37 1.10980 -0.00000 -0.00005 -0.00002 -0.00007 1.10972 D38 -3.12999 0.00000 -0.00009 -0.00001 -0.00010 -3.13009 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.015308 0.001800 NO RMS Displacement 0.004414 0.001200 NO Predicted change in Energy=-3.355911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332357 0.809996 2.663553 2 6 0 0.038293 0.075036 1.776640 3 8 0 1.298145 -0.429123 1.693422 4 6 0 2.357247 0.415395 2.199305 5 6 0 6.221458 -0.163111 2.153343 6 6 0 4.882975 0.533011 2.419788 7 6 0 3.680258 -0.283528 1.928153 8 6 0 -0.842387 -0.495599 0.689578 9 1 0 -1.885244 -0.247841 0.891323 10 1 0 -0.548074 -0.080988 -0.281391 11 1 0 -0.714204 -1.580960 0.630316 12 1 0 2.204013 0.589873 3.269639 13 1 0 2.303024 1.386296 1.691496 14 1 0 3.770479 -0.472830 0.850357 15 1 0 3.668737 -1.265541 2.419202 16 1 0 4.778279 0.725017 3.496708 17 1 0 4.880182 1.518224 1.932435 18 1 0 7.061924 0.440590 2.513268 19 1 0 6.268967 -1.136018 2.657249 20 1 0 6.370667 -0.337900 1.080948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210026 0.000000 3 O 2.266078 1.359533 0.000000 4 C 2.757754 2.381604 1.445969 0.000000 5 C 6.645279 6.199205 4.951898 3.907544 0.000000 6 C 5.228368 4.908597 3.782105 2.538060 1.532029 7 C 4.223468 3.662708 2.398073 1.520649 2.553998 8 C 2.421010 1.510936 2.365164 3.653334 7.221569 9 H 2.582882 2.141969 3.287886 4.488812 8.204784 10 H 3.084329 2.145615 2.725731 3.852420 7.194528 11 H 3.161729 2.150031 2.550779 3.985094 7.241085 12 H 2.617052 2.680381 2.084084 1.095235 4.237094 13 H 2.867446 2.618331 2.074978 1.097022 4.238878 14 H 4.665467 3.884246 2.612489 2.146119 2.793026 15 H 4.514013 3.923029 2.616497 2.143340 2.793280 16 H 5.178800 5.084150 4.085977 2.764148 2.162444 17 H 5.310997 5.054795 4.084149 2.766343 2.162107 18 H 7.405028 7.071608 5.886399 4.715209 1.095621 19 H 6.882186 6.408074 5.112507 4.232983 1.096690 20 H 6.982323 6.383844 5.110178 4.233877 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534591 0.000000 8 C 6.068891 4.693971 0.000000 9 H 6.982458 5.661369 1.090704 0.000000 10 H 6.096693 4.775133 1.096040 1.786371 0.000000 11 H 6.244958 4.762248 1.094509 1.793506 1.763158 12 H 2.811107 2.177548 4.137090 4.804182 4.542450 13 H 2.813299 2.177404 3.799866 4.566429 3.764833 14 H 2.170824 1.098007 4.615723 5.660344 4.481550 15 H 2.170060 1.098004 4.892306 5.849516 5.145664 16 H 1.098901 2.164065 6.400139 7.220597 6.579796 17 H 1.099167 2.164751 6.192575 7.069221 6.076551 18 H 2.182911 3.507474 8.165809 9.119016 8.123684 19 H 2.182434 2.821300 7.406296 8.390382 7.498049 20 H 2.182706 2.821172 7.225385 8.258579 7.056270 11 12 13 14 15 11 H 0.000000 12 H 4.493832 0.000000 13 H 4.362841 1.770488 0.000000 14 H 4.624797 3.071820 2.513421 0.000000 15 H 4.744447 2.512215 3.070337 1.760686 0.000000 16 H 6.610681 2.587793 3.134161 3.074682 2.520798 17 H 6.526685 3.132385 2.591756 2.523218 3.074718 18 H 8.252294 4.918708 4.921057 3.799108 3.799138 19 H 7.284992 4.458427 4.798276 3.153906 2.614314 20 H 7.207195 4.797097 4.459971 2.613878 3.154657 16 17 18 19 20 16 H 0.000000 17 H 1.756847 0.000000 18 H 2.502616 2.501731 0.000000 19 H 2.527903 3.082058 1.770651 0.000000 20 H 3.082432 2.528196 1.770713 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8000548 0.7042774 0.6565298 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8025389401 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000406 -0.003996 -0.000624 Rot= 0.999999 0.001020 0.000109 0.000263 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.329209089 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002586841 0.007267855 -0.004942737 2 6 -0.004206869 -0.012223102 0.010396067 3 8 0.002367776 0.007876113 -0.011890483 4 6 -0.000746962 -0.002923016 0.006435109 5 6 -0.000001598 0.000001255 -0.000000269 6 6 0.000001464 0.000000472 -0.000000143 7 6 -0.000001579 -0.000001039 0.000000772 8 6 0.000002668 0.000000431 -0.000001693 9 1 -0.000001298 -0.000000691 -0.000000067 10 1 -0.000000858 0.000000783 0.000000842 11 1 -0.000000724 0.000000105 0.000000023 12 1 -0.000000243 -0.000000222 0.000000880 13 1 0.000000414 0.000001505 0.000001267 14 1 -0.000000704 0.000000519 -0.000000044 15 1 0.000000414 -0.000000609 -0.000000531 16 1 0.000000590 -0.000000259 0.000000472 17 1 0.000000138 0.000000135 0.000000450 18 1 0.000000039 0.000000060 0.000000038 19 1 0.000000060 -0.000000416 0.000000120 20 1 0.000000429 0.000000119 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.012223102 RMS 0.003211075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010848703 RMS 0.001441969 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.46D-07 DEPred=-3.36D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.62D-02 DXMaxT set to 7.41D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00063 0.00099 0.00222 0.00247 0.00289 Eigenvalues --- 0.03530 0.03949 0.04080 0.04147 0.04564 Eigenvalues --- 0.05056 0.05416 0.05484 0.05775 0.06171 Eigenvalues --- 0.06461 0.07302 0.08230 0.10591 0.10797 Eigenvalues --- 0.12630 0.13774 0.14042 0.14242 0.14356 Eigenvalues --- 0.14945 0.15583 0.16706 0.17243 0.19003 Eigenvalues --- 0.20558 0.21909 0.23440 0.25689 0.27240 Eigenvalues --- 0.29618 0.30160 0.33035 0.33859 0.34031 Eigenvalues --- 0.34211 0.34477 0.34611 0.34783 0.34822 Eigenvalues --- 0.34858 0.34989 0.35156 0.35511 0.35674 Eigenvalues --- 0.36798 0.42471 0.897541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.89728979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34822 -0.26837 -0.07984 Iteration 1 RMS(Cart)= 0.00042922 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28662 -0.00000 -0.00001 0.00001 0.00000 2.28662 R2 2.56914 -0.00000 0.00006 -0.00007 -0.00001 2.56913 R3 2.85525 0.00000 0.00000 -0.00000 -0.00000 2.85525 R4 2.73248 -0.00000 -0.00001 0.00001 0.00000 2.73249 R5 2.87361 -0.00000 -0.00001 0.00001 -0.00000 2.87361 R6 2.06969 0.00000 0.00001 0.00000 0.00001 2.06970 R7 2.07307 0.00000 0.00001 -0.00002 -0.00000 2.07307 R8 2.89512 -0.00000 -0.00001 0.00000 -0.00001 2.89511 R9 2.07042 0.00000 0.00000 -0.00000 0.00000 2.07042 R10 2.07244 0.00000 0.00000 -0.00000 0.00000 2.07245 R11 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R12 2.89996 0.00000 0.00000 0.00001 0.00001 2.89996 R13 2.07662 0.00000 -0.00000 0.00000 0.00000 2.07662 R14 2.07712 -0.00000 -0.00000 0.00000 -0.00000 2.07712 R15 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 R16 2.07493 0.00000 -0.00000 0.00000 0.00000 2.07493 R17 2.06113 0.00000 -0.00000 0.00001 0.00000 2.06114 R18 2.07122 -0.00000 0.00001 -0.00001 0.00000 2.07122 R19 2.06832 -0.00000 -0.00000 -0.00000 -0.00001 2.06832 A1 2.15791 -0.00026 0.00000 -0.00004 -0.00004 2.15787 A2 2.18731 0.00048 -0.00002 0.00004 0.00001 2.18733 A3 1.93483 0.00011 0.00004 -0.00001 0.00003 1.93486 A4 2.02723 -0.00001 -0.00008 0.00003 -0.00005 2.02718 A5 1.88224 -0.00000 0.00000 -0.00001 -0.00001 1.88223 A6 1.90972 -0.00000 -0.00004 0.00003 -0.00000 1.90971 A7 1.89521 0.00000 0.00004 0.00000 0.00004 1.89525 A8 1.94895 0.00000 0.00001 -0.00002 -0.00002 1.94894 A9 1.94684 0.00000 -0.00001 0.00004 0.00002 1.94686 A10 1.88017 -0.00000 -0.00000 -0.00003 -0.00004 1.88014 A11 1.94196 -0.00000 0.00000 -0.00000 -0.00000 1.94196 A12 1.94017 -0.00000 -0.00001 0.00000 -0.00000 1.94017 A13 1.94049 0.00000 0.00001 -0.00000 0.00001 1.94050 A14 1.88036 0.00000 -0.00001 0.00000 -0.00000 1.88036 A15 1.88039 -0.00000 -0.00000 -0.00000 -0.00000 1.88039 A16 1.87759 -0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.96843 -0.00000 -0.00001 0.00001 -0.00000 1.96843 A18 1.91035 -0.00000 -0.00001 0.00000 -0.00001 1.91034 A19 1.90962 0.00000 0.00000 -0.00000 0.00000 1.90962 A20 1.90950 0.00000 -0.00000 0.00001 0.00000 1.90950 A21 1.91016 0.00000 0.00001 -0.00001 0.00000 1.91016 A22 1.85216 -0.00000 0.00001 -0.00001 -0.00000 1.85215 A23 1.96080 0.00000 0.00001 -0.00001 0.00000 1.96080 A24 1.90261 -0.00000 -0.00000 -0.00001 -0.00001 1.90260 A25 1.89884 0.00000 -0.00001 0.00002 0.00001 1.89886 A26 1.91964 0.00000 0.00000 -0.00000 0.00000 1.91964 A27 1.91859 -0.00000 -0.00001 0.00001 0.00000 1.91859 A28 1.86049 -0.00000 0.00000 -0.00001 -0.00000 1.86048 A29 1.91605 0.00000 -0.00001 0.00001 0.00000 1.91605 A30 1.91557 -0.00000 -0.00002 0.00000 -0.00002 1.91555 A31 1.92325 0.00000 0.00001 0.00001 0.00003 1.92328 A32 1.91206 -0.00000 -0.00001 -0.00002 -0.00003 1.91203 A33 1.92543 -0.00000 0.00005 -0.00004 0.00001 1.92544 A34 1.87099 0.00000 -0.00001 0.00003 0.00002 1.87100 D1 -0.56549 0.01085 0.00000 0.00000 -0.00000 -0.56549 D2 2.65714 0.00659 -0.00025 0.00021 -0.00005 2.65709 D3 -0.12133 -0.00215 -0.00043 0.00003 -0.00040 -0.12173 D4 1.98124 -0.00215 -0.00047 0.00002 -0.00045 1.98079 D5 -2.24541 -0.00215 -0.00049 0.00006 -0.00043 -2.24583 D6 2.93757 0.00215 -0.00017 -0.00018 -0.00035 2.93722 D7 -1.24304 0.00215 -0.00021 -0.00019 -0.00040 -1.24344 D8 0.81349 0.00215 -0.00023 -0.00015 -0.00038 0.81311 D9 -3.07472 0.00000 0.00098 -0.00000 0.00098 -3.07375 D10 1.08526 0.00000 0.00099 0.00001 0.00100 1.08626 D11 -0.96258 0.00000 0.00099 0.00003 0.00102 -0.96155 D12 3.13567 0.00000 0.00010 -0.00002 0.00008 3.13575 D13 1.00331 0.00000 0.00008 -0.00000 0.00008 1.00339 D14 -1.01911 0.00000 0.00008 0.00000 0.00009 -1.01902 D15 -1.04883 -0.00000 0.00006 -0.00000 0.00006 -1.04877 D16 3.10199 -0.00000 0.00005 0.00002 0.00007 3.10206 D17 1.07958 0.00000 0.00005 0.00002 0.00007 1.07965 D18 1.05608 -0.00000 0.00006 -0.00004 0.00002 1.05611 D19 -1.07628 -0.00000 0.00004 -0.00002 0.00003 -1.07625 D20 -3.09870 -0.00000 0.00004 -0.00001 0.00003 -3.09867 D21 3.14123 0.00000 0.00002 -0.00002 -0.00000 3.14123 D22 -1.01189 0.00000 -0.00000 -0.00000 -0.00001 -1.01190 D23 1.01085 -0.00000 0.00000 -0.00001 -0.00001 1.01084 D24 -1.04614 -0.00000 0.00001 -0.00002 -0.00001 -1.04615 D25 1.08392 0.00000 -0.00001 0.00000 -0.00001 1.08391 D26 3.10665 -0.00000 -0.00001 -0.00001 -0.00001 3.10664 D27 1.04517 -0.00000 0.00001 -0.00002 -0.00001 1.04516 D28 -3.10795 0.00000 -0.00001 0.00001 -0.00001 -3.10796 D29 -1.08522 -0.00000 -0.00000 -0.00001 -0.00001 -1.08523 D30 3.14015 0.00000 -0.00003 0.00004 0.00001 3.14016 D31 -1.02036 -0.00000 -0.00002 0.00002 -0.00000 -1.02037 D32 1.02301 -0.00000 -0.00002 0.00001 -0.00001 1.02300 D33 1.00960 0.00000 -0.00001 0.00002 0.00002 1.00962 D34 3.13228 -0.00000 0.00001 -0.00000 0.00000 3.13229 D35 -1.10753 0.00000 0.00001 -0.00000 0.00000 -1.10753 D36 -1.01296 0.00000 -0.00002 0.00004 0.00002 -1.01294 D37 1.10972 -0.00000 -0.00001 0.00001 0.00000 1.10972 D38 -3.13009 -0.00000 -0.00001 0.00001 -0.00000 -3.13009 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-5.894399D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.332382 0.810952 2.662802 2 6 0 0.038308 0.075301 1.776478 3 8 0 1.298026 -0.429306 1.694035 4 6 0 2.357169 0.415257 2.199760 5 6 0 6.221399 -0.163059 2.153068 6 6 0 4.882932 0.532962 2.419841 7 6 0 3.680166 -0.283569 1.928301 8 6 0 -0.842181 -0.495691 0.689450 9 1 0 -1.885065 -0.247772 0.890869 10 1 0 -0.547639 -0.081435 -0.281603 11 1 0 -0.714070 -1.581080 0.630603 12 1 0 2.204144 0.589639 3.270145 13 1 0 2.302783 1.386212 1.692078 14 1 0 3.770207 -0.472718 0.850463 15 1 0 3.668781 -1.265653 2.419213 16 1 0 4.778421 0.724813 3.496806 17 1 0 4.880009 1.518244 1.932628 18 1 0 7.061899 0.440635 2.512927 19 1 0 6.269043 -1.136029 2.656843 20 1 0 6.370435 -0.337705 1.080626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210027 0.000000 3 O 2.266050 1.359527 0.000000 4 C 2.757656 2.381565 1.445969 0.000000 5 C 6.645342 6.199133 4.951888 3.907544 0.000000 6 C 5.228366 4.908539 3.782103 2.538065 1.532026 7 C 4.223507 3.662645 2.398064 1.520648 2.553998 8 C 2.421018 1.510935 2.365182 3.653314 7.221287 9 H 2.582918 2.141972 3.287872 4.488802 8.204576 10 H 3.084187 2.145599 2.725920 3.852502 7.194036 11 H 3.161856 2.150047 2.550687 3.984987 7.240816 12 H 2.617596 2.680752 2.084088 1.095240 4.237069 13 H 2.866588 2.617911 2.075005 1.097020 4.238903 14 H 4.665149 3.883928 2.612503 2.146107 2.793029 15 H 4.514525 3.923213 2.616455 2.143349 2.793278 16 H 5.179121 5.084296 4.085966 2.764166 2.162437 17 H 5.310597 5.054556 4.084174 2.766344 2.162106 18 H 7.405065 7.071538 5.886392 4.715210 1.095621 19 H 6.882557 6.408153 5.112481 4.232987 1.096691 20 H 6.982153 6.383621 5.110185 4.233877 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534594 0.000000 8 C 6.068715 4.693759 0.000000 9 H 6.982341 5.661214 1.090706 0.000000 10 H 6.096424 4.774816 1.096041 1.786355 0.000000 11 H 6.244756 4.762023 1.094507 1.793510 1.763166 12 H 2.811074 2.177540 4.137394 4.804565 4.542859 13 H 2.813333 2.177419 3.799687 4.566170 3.764879 14 H 2.170828 1.098007 4.615254 5.659888 4.480900 15 H 2.170064 1.098004 4.892208 5.849540 5.145384 16 H 1.098901 2.164072 6.400160 7.220725 6.579766 17 H 1.099166 2.164756 6.192324 7.068967 6.076278 18 H 2.182908 3.507475 8.165553 9.118834 8.123240 19 H 2.182431 2.821302 7.406090 8.390300 7.497585 20 H 2.182709 2.821175 7.224943 8.258170 7.055572 11 12 13 14 15 11 H 0.000000 12 H 4.493905 0.000000 13 H 4.362678 1.770467 0.000000 14 H 4.624451 3.071810 2.513418 0.000000 15 H 4.744260 2.512242 3.070352 1.760684 0.000000 16 H 6.610576 2.587769 3.134210 3.074688 2.520805 17 H 6.526469 3.132334 2.591792 2.523226 3.074722 18 H 8.252040 4.918676 4.921086 3.799110 3.799138 19 H 7.284750 4.458417 4.798301 3.153914 2.614313 20 H 7.206852 4.797077 4.459995 2.613884 3.154653 16 17 18 19 20 16 H 0.000000 17 H 1.756846 0.000000 18 H 2.502609 2.501726 0.000000 19 H 2.527890 3.082057 1.770651 0.000000 20 H 3.082431 2.528206 1.770712 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7992963 0.7043037 0.6565452 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8040976659 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000065 -0.000443 -0.000120 Rot= 1.000000 0.000122 0.000015 0.000033 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.329209084 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002585815 0.007265122 -0.004947945 2 6 -0.004213410 -0.012215450 0.010407516 3 8 0.002374439 0.007870181 -0.011900973 4 6 -0.000747202 -0.002919939 0.006442946 5 6 0.000000088 -0.000000108 -0.000000009 6 6 -0.000000190 -0.000000116 0.000000128 7 6 0.000000128 0.000000115 -0.000000584 8 6 0.000000603 0.000000327 -0.000000250 9 1 0.000000038 -0.000000209 0.000000073 10 1 -0.000000049 0.000000235 0.000000085 11 1 -0.000000002 -0.000000108 -0.000000207 12 1 -0.000000281 -0.000000368 -0.000000302 13 1 -0.000000073 -0.000000162 -0.000000039 14 1 0.000000296 0.000000158 -0.000000167 15 1 0.000000035 0.000000124 -0.000000156 16 1 -0.000000126 -0.000000275 0.000000004 17 1 -0.000000214 0.000000012 0.000000201 18 1 0.000000065 0.000000080 0.000000076 19 1 0.000000081 0.000000067 -0.000000327 20 1 -0.000000042 0.000000312 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.012215450 RMS 0.003212070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010850125 RMS 0.001442167 Search for a local minimum. Step number 5 out of a maximum of 101 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 5.86D-09 DEPred=-5.89D-09 R=-9.94D-01 Trust test=-9.94D-01 RLast= 2.01D-03 DXMaxT set to 3.71D-01 ITU= -1 0 1 1 0 Eigenvalues --- 0.00064 0.00092 0.00222 0.00247 0.00289 Eigenvalues --- 0.03532 0.03947 0.04072 0.04147 0.04564 Eigenvalues --- 0.05061 0.05416 0.05483 0.05774 0.06152 Eigenvalues --- 0.06441 0.07303 0.08232 0.10589 0.10796 Eigenvalues --- 0.12615 0.13737 0.14025 0.14233 0.14378 Eigenvalues --- 0.14942 0.15579 0.16705 0.17263 0.19260 Eigenvalues --- 0.20505 0.22044 0.23308 0.25685 0.27266 Eigenvalues --- 0.29617 0.30107 0.33076 0.33886 0.34118 Eigenvalues --- 0.34238 0.34478 0.34612 0.34784 0.34824 Eigenvalues --- 0.34866 0.34993 0.35157 0.35555 0.35810 Eigenvalues --- 0.36750 0.42583 0.898241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.89295838D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.88175 0.11825 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008273 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28662 0.00000 -0.00000 -0.00000 -0.00000 2.28662 R2 2.56913 0.00000 0.00000 0.00000 0.00000 2.56914 R3 2.85525 -0.00000 0.00000 -0.00000 -0.00000 2.85525 R4 2.73249 -0.00000 -0.00000 -0.00000 -0.00000 2.73248 R5 2.87361 0.00000 0.00000 0.00000 0.00000 2.87361 R6 2.06970 -0.00000 -0.00000 -0.00000 -0.00000 2.06970 R7 2.07307 -0.00000 0.00000 0.00000 0.00000 2.07307 R8 2.89511 0.00000 0.00000 -0.00000 0.00000 2.89511 R9 2.07042 0.00000 -0.00000 0.00000 0.00000 2.07042 R10 2.07245 -0.00000 -0.00000 -0.00000 -0.00000 2.07244 R11 2.07254 -0.00000 -0.00000 -0.00000 -0.00000 2.07254 R12 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R13 2.07662 -0.00000 -0.00000 -0.00000 -0.00000 2.07662 R14 2.07712 -0.00000 0.00000 -0.00000 -0.00000 2.07712 R15 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R16 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 R17 2.06114 -0.00000 -0.00000 0.00000 -0.00000 2.06114 R18 2.07122 -0.00000 -0.00000 0.00000 -0.00000 2.07122 R19 2.06832 0.00000 0.00000 -0.00000 0.00000 2.06832 A1 2.15787 -0.00025 0.00000 -0.00000 0.00000 2.15788 A2 2.18733 0.00048 -0.00000 0.00000 0.00000 2.18733 A3 1.93486 0.00010 -0.00000 -0.00000 -0.00001 1.93485 A4 2.02718 0.00000 0.00001 0.00001 0.00001 2.02719 A5 1.88223 -0.00000 0.00000 -0.00000 0.00000 1.88223 A6 1.90971 -0.00000 0.00000 -0.00000 -0.00000 1.90971 A7 1.89525 -0.00000 -0.00000 -0.00000 -0.00001 1.89524 A8 1.94894 0.00000 0.00000 0.00000 0.00001 1.94894 A9 1.94686 -0.00000 -0.00000 -0.00000 -0.00001 1.94686 A10 1.88014 0.00000 0.00000 0.00000 0.00001 1.88014 A11 1.94196 0.00000 0.00000 0.00000 0.00000 1.94196 A12 1.94017 0.00000 0.00000 -0.00000 0.00000 1.94017 A13 1.94050 -0.00000 -0.00000 0.00000 -0.00000 1.94050 A14 1.88036 -0.00000 0.00000 -0.00000 0.00000 1.88036 A15 1.88039 0.00000 0.00000 -0.00000 0.00000 1.88039 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.96843 0.00000 0.00000 -0.00000 0.00000 1.96843 A18 1.91034 0.00000 0.00000 -0.00000 0.00000 1.91034 A19 1.90962 0.00000 -0.00000 0.00000 0.00000 1.90962 A20 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A21 1.91016 -0.00000 -0.00000 -0.00000 -0.00000 1.91016 A22 1.85215 0.00000 0.00000 0.00000 0.00000 1.85215 A23 1.96080 -0.00000 -0.00000 -0.00000 -0.00000 1.96080 A24 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A25 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89885 A26 1.91964 -0.00000 -0.00000 -0.00000 -0.00000 1.91964 A27 1.91859 0.00000 -0.00000 -0.00000 -0.00000 1.91859 A28 1.86048 0.00000 0.00000 0.00000 0.00000 1.86049 A29 1.91605 -0.00000 -0.00000 0.00000 0.00000 1.91605 A30 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A31 1.92328 -0.00000 -0.00000 0.00000 -0.00000 1.92328 A32 1.91203 0.00000 0.00000 -0.00000 0.00000 1.91203 A33 1.92544 -0.00000 -0.00000 0.00000 -0.00000 1.92544 A34 1.87100 0.00000 -0.00000 0.00000 0.00000 1.87100 D1 -0.56549 0.01085 0.00000 0.00000 -0.00000 -0.56549 D2 2.65709 0.00659 0.00001 0.00000 0.00000 2.65709 D3 -0.12173 -0.00215 0.00005 -0.00006 -0.00001 -0.12174 D4 1.98079 -0.00215 0.00005 -0.00007 -0.00001 1.98078 D5 -2.24583 -0.00215 0.00005 -0.00007 -0.00001 -2.24585 D6 2.93722 0.00215 0.00004 -0.00005 -0.00001 2.93720 D7 -1.24344 0.00215 0.00005 -0.00006 -0.00001 -1.24346 D8 0.81311 0.00215 0.00004 -0.00006 -0.00001 0.81310 D9 -3.07375 0.00000 -0.00012 -0.00005 -0.00016 -3.07391 D10 1.08626 -0.00000 -0.00012 -0.00005 -0.00017 1.08609 D11 -0.96155 -0.00000 -0.00012 -0.00005 -0.00017 -0.96172 D12 3.13575 -0.00000 -0.00001 -0.00001 -0.00002 3.13573 D13 1.00339 -0.00000 -0.00001 -0.00001 -0.00002 1.00337 D14 -1.01902 -0.00000 -0.00001 -0.00001 -0.00002 -1.01904 D15 -1.04877 -0.00000 -0.00001 -0.00001 -0.00001 -1.04878 D16 3.10206 -0.00000 -0.00001 -0.00001 -0.00001 3.10204 D17 1.07965 -0.00000 -0.00001 -0.00001 -0.00002 1.07963 D18 1.05611 0.00000 -0.00000 -0.00000 -0.00001 1.05610 D19 -1.07625 0.00000 -0.00000 -0.00000 -0.00001 -1.07626 D20 -3.09867 0.00000 -0.00000 -0.00001 -0.00001 -3.09867 D21 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D22 -1.01190 -0.00000 0.00000 -0.00000 0.00000 -1.01190 D23 1.01084 0.00000 0.00000 0.00000 0.00000 1.01084 D24 -1.04615 0.00000 0.00000 0.00000 0.00000 -1.04615 D25 1.08391 -0.00000 0.00000 -0.00000 0.00000 1.08391 D26 3.10664 0.00000 0.00000 0.00000 0.00000 3.10664 D27 1.04516 -0.00000 0.00000 -0.00000 0.00000 1.04516 D28 -3.10796 -0.00000 0.00000 -0.00000 0.00000 -3.10796 D29 -1.08523 0.00000 0.00000 0.00000 0.00000 -1.08523 D30 3.14016 -0.00000 -0.00000 -0.00000 -0.00001 3.14015 D31 -1.02037 0.00000 0.00000 -0.00000 -0.00000 -1.02037 D32 1.02300 0.00000 0.00000 -0.00000 -0.00000 1.02300 D33 1.00962 -0.00000 -0.00000 -0.00000 -0.00001 1.00962 D34 3.13229 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D35 -1.10753 -0.00000 -0.00000 -0.00000 -0.00000 -1.10753 D36 -1.01294 -0.00000 -0.00000 -0.00000 -0.00001 -1.01294 D37 1.10972 0.00000 -0.00000 -0.00000 -0.00000 1.10972 D38 -3.13009 0.00000 0.00000 -0.00000 -0.00000 -3.13009 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.572358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.21 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3595 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5109 -DE/DX = 0.0 ! ! R4 R(3,4) 1.446 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5206 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0952 -DE/DX = 0.0 ! ! R7 R(4,13) 1.097 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0992 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0945 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6371 -DE/DX = -0.0003 ! ! A2 A(1,2,8) 125.3246 -DE/DX = 0.0005 ! ! A3 A(3,2,8) 110.859 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.1489 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.8436 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.4185 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.5898 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.6658 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.5471 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.724 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.266 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1634 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1824 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7366 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7383 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5778 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7827 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4546 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4134 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4063 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4443 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1206 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3457 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0109 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.7964 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9872 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9273 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5979 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.7817 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7529 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1958 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.5512 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.3194 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2007 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -32.4 -DE/DX = 0.0109 ! ! D2 D(8,2,3,4) 152.2401 -DE/DX = 0.0066 ! ! D3 D(1,2,8,9) -6.9746 -DE/DX = -0.0022 ! ! D4 D(1,2,8,10) 113.4911 -DE/DX = -0.0022 ! ! D5 D(1,2,8,11) -128.6769 -DE/DX = -0.0022 ! ! D6 D(3,2,8,9) 168.2903 -DE/DX = 0.0022 ! ! D7 D(3,2,8,10) -71.2441 -DE/DX = 0.0022 ! ! D8 D(3,2,8,11) 46.588 -DE/DX = 0.0022 ! ! D9 D(2,3,4,7) -176.1127 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 62.238 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -55.093 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.6651 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.49 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.3857 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.09 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7349 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.8592 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.5104 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.6647 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5404 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9791 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9775 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9166 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9402 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1032 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 177.9973 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8835 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0731 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.179 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9178 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4626 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6139 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8471 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4667 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4568 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0371 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5825 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01377153 RMS(Int)= 0.00405252 Iteration 2 RMS(Cart)= 0.00016025 RMS(Int)= 0.00405093 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00405093 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405093 Iteration 1 RMS(Cart)= 0.00521055 RMS(Int)= 0.00153365 Iteration 2 RMS(Cart)= 0.00197288 RMS(Int)= 0.00170459 Iteration 3 RMS(Cart)= 0.00074721 RMS(Int)= 0.00184504 Iteration 4 RMS(Cart)= 0.00028304 RMS(Int)= 0.00190643 Iteration 5 RMS(Cart)= 0.00010722 RMS(Int)= 0.00193072 Iteration 6 RMS(Cart)= 0.00004062 RMS(Int)= 0.00194006 Iteration 7 RMS(Cart)= 0.00001539 RMS(Int)= 0.00194362 Iteration 8 RMS(Cart)= 0.00000583 RMS(Int)= 0.00194497 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00194548 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00194567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.313264 0.855603 2.625953 2 6 0 0.041043 0.084582 1.763230 3 8 0 1.300814 -0.419156 1.676358 4 6 0 2.358758 0.416586 2.198982 5 6 0 6.222857 -0.162810 2.154895 6 6 0 4.883880 0.529471 2.428752 7 6 0 3.682280 -0.278413 1.920339 8 6 0 -0.850912 -0.508366 0.697481 9 1 0 -1.890604 -0.247636 0.899253 10 1 0 -0.560076 -0.121927 -0.286108 11 1 0 -0.730942 -1.595859 0.666382 12 1 0 2.202482 0.573690 3.271580 13 1 0 2.306387 1.395668 1.706915 14 1 0 3.775579 -0.450142 0.839856 15 1 0 3.668934 -1.268314 2.395262 16 1 0 4.776112 0.703926 3.508361 17 1 0 4.882907 1.522516 1.957533 18 1 0 7.062507 0.434573 2.527078 19 1 0 6.268503 -1.143835 2.643008 20 1 0 6.375141 -0.320156 1.080224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210082 0.000000 3 O 2.265389 1.359530 0.000000 4 C 2.741303 2.381578 1.445976 0.000000 5 C 6.631737 6.199148 4.951890 3.907544 0.000000 6 C 5.211099 4.908555 3.782109 2.538065 1.532028 7 C 4.212867 3.662657 2.398065 1.520649 2.553999 8 C 2.422495 1.510957 2.365604 3.662243 7.230607 9 H 2.585852 2.141981 3.289143 4.493058 8.210486 10 H 3.081652 2.145641 2.720759 3.871081 7.208908 11 H 3.166076 2.150097 2.555918 3.993125 7.254283 12 H 2.612525 2.680703 2.084102 1.095248 4.237078 13 H 2.828228 2.617996 2.075017 1.097030 4.238900 14 H 4.649059 3.883981 2.612500 2.146118 2.793037 15 H 4.519087 3.923186 2.616464 2.143356 2.793284 16 H 5.167533 5.084285 4.085981 2.764170 2.162446 17 H 5.281264 5.054608 4.084182 2.766353 2.162115 18 H 7.388439 7.071557 5.886398 4.715212 1.095627 19 H 6.878786 6.408142 5.112485 4.232987 1.096700 20 H 6.964657 6.383660 5.110184 4.233880 1.096752 6 7 8 9 10 6 C 0.000000 7 C 1.534601 0.000000 8 C 6.079658 4.700860 0.000000 9 H 6.988340 5.665739 1.090711 0.000000 10 H 6.118124 4.784400 1.096069 1.786389 0.000000 11 H 6.256932 4.773322 1.094532 1.793530 1.763209 12 H 2.811086 2.177551 4.137638 4.801653 4.557714 13 H 2.813328 2.177424 3.822674 4.579028 3.806816 14 H 2.170843 1.098016 4.629048 5.670112 4.491484 15 H 2.170079 1.098013 4.887637 5.847076 5.136972 16 H 1.098911 2.164087 6.405786 7.222051 6.599616 17 H 1.099176 2.164771 6.211996 7.080526 6.112625 18 H 2.182909 3.507480 8.176721 9.125427 8.144169 19 H 2.182439 2.821304 7.407764 8.391357 7.500234 20 H 2.182717 2.821177 7.238630 8.268044 7.071308 11 12 13 14 15 11 H 0.000000 12 H 4.483188 0.000000 13 H 4.388315 1.770486 0.000000 14 H 4.653117 3.071831 2.513430 0.000000 15 H 4.738695 2.512248 3.070367 1.760700 0.000000 16 H 6.610106 2.587778 3.134208 3.074713 2.520825 17 H 6.550316 3.132358 2.591786 2.523243 3.074747 18 H 8.265754 4.918686 4.921082 3.799123 3.799149 19 H 7.287222 4.458421 4.798303 3.153924 2.614312 20 H 7.231536 4.797091 4.459995 2.613885 3.154661 16 17 18 19 20 16 H 0.000000 17 H 1.756862 0.000000 18 H 2.502613 2.501731 0.000000 19 H 2.527902 3.082074 1.770665 0.000000 20 H 3.082448 2.528215 1.770727 1.769778 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8190935 0.7048500 0.6563580 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.8651637850 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.011087 -0.012708 -0.018707 Rot= 0.999985 0.005220 0.000946 0.001642 Ang= 0.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.330251362 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001806703 0.006033400 -0.004423713 2 6 -0.002133075 -0.009405426 0.008816910 3 8 0.001330947 0.006885454 -0.010925741 4 6 -0.000791754 -0.002683969 0.005873910 5 6 -0.000002549 -0.000003214 0.000001381 6 6 -0.000017754 0.000010162 -0.000013268 7 6 -0.000074325 -0.000130917 -0.000020606 8 6 0.000019353 -0.000709019 0.000467307 9 1 0.000032072 -0.000028065 0.000051817 10 1 0.000058530 0.000089005 0.000174071 11 1 -0.000130867 -0.000023953 -0.000102962 12 1 -0.000051593 0.000036500 -0.000058311 13 1 -0.000119546 -0.000037325 0.000163546 14 1 0.000027748 -0.000004957 0.000000279 15 1 0.000053697 -0.000019602 -0.000013019 16 1 -0.000000246 0.000002592 -0.000001844 17 1 -0.000007828 -0.000011928 0.000008835 18 1 -0.000001367 -0.000001783 -0.000001361 19 1 0.000002570 0.000001622 -0.000003429 20 1 -0.000000716 0.000001420 0.000006197 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925741 RMS 0.002713379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009759043 RMS 0.001310390 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.00092 0.00222 0.00247 0.00289 Eigenvalues --- 0.03532 0.03947 0.04071 0.04147 0.04564 Eigenvalues --- 0.05061 0.05416 0.05483 0.05774 0.06152 Eigenvalues --- 0.06442 0.07303 0.08232 0.10589 0.10796 Eigenvalues --- 0.12615 0.13732 0.14025 0.14233 0.14376 Eigenvalues --- 0.14941 0.15579 0.16705 0.17263 0.19261 Eigenvalues --- 0.20505 0.22055 0.23308 0.25694 0.27266 Eigenvalues --- 0.29618 0.30107 0.33077 0.33890 0.34120 Eigenvalues --- 0.34244 0.34478 0.34612 0.34784 0.34824 Eigenvalues --- 0.34866 0.34993 0.35157 0.35558 0.35824 Eigenvalues --- 0.36748 0.42589 0.898241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.67739621D-05 EMin= 6.43718757D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03406808 RMS(Int)= 0.00062358 Iteration 2 RMS(Cart)= 0.00086347 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000714 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28672 0.00016 0.00000 0.00056 0.00056 2.28728 R2 2.56914 -0.00086 0.00000 -0.00308 -0.00308 2.56606 R3 2.85529 -0.00014 0.00000 0.00024 0.00024 2.85553 R4 2.73250 -0.00021 0.00000 0.00025 0.00025 2.73275 R5 2.87361 0.00006 0.00000 0.00010 0.00010 2.87371 R6 2.06972 -0.00004 0.00000 0.00050 0.00050 2.07022 R7 2.07309 -0.00010 0.00000 -0.00094 -0.00094 2.07215 R8 2.89511 -0.00000 0.00000 -0.00001 -0.00001 2.89510 R9 2.07043 -0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07246 -0.00000 0.00000 0.00000 0.00000 2.07246 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.89998 -0.00002 0.00000 0.00000 0.00000 2.89998 R13 2.07664 -0.00000 0.00000 -0.00001 -0.00001 2.07663 R14 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07707 R15 2.07495 0.00000 0.00000 -0.00000 -0.00000 2.07495 R16 2.07494 0.00001 0.00000 0.00001 0.00001 2.07495 R17 2.06115 -0.00003 0.00000 -0.00003 -0.00003 2.06112 R18 2.07127 -0.00011 0.00000 -0.00012 -0.00012 2.07115 R19 2.06837 0.00001 0.00000 -0.00023 -0.00023 2.06814 A1 2.15670 0.00028 0.00000 0.00053 0.00050 2.15719 A2 2.18962 0.00014 0.00000 -0.00105 -0.00109 2.18852 A3 1.93535 -0.00026 0.00000 -0.00032 -0.00036 1.93499 A4 2.02719 -0.00035 0.00000 -0.00178 -0.00178 2.02540 A5 1.88222 -0.00013 0.00000 -0.00089 -0.00089 1.88133 A6 1.90972 -0.00000 0.00000 -0.00074 -0.00074 1.90897 A7 1.89525 -0.00000 0.00000 0.00184 0.00184 1.89708 A8 1.94894 0.00008 0.00000 -0.00032 -0.00032 1.94862 A9 1.94686 0.00016 0.00000 0.00288 0.00288 1.94974 A10 1.88015 -0.00011 0.00000 -0.00271 -0.00271 1.87743 A11 1.94195 0.00000 0.00000 -0.00000 -0.00000 1.94195 A12 1.94017 0.00000 0.00000 0.00007 0.00007 1.94024 A13 1.94050 -0.00000 0.00000 0.00003 0.00003 1.94052 A14 1.88036 -0.00000 0.00000 -0.00002 -0.00002 1.88034 A15 1.88039 -0.00000 0.00000 -0.00003 -0.00003 1.88036 A16 1.87759 -0.00000 0.00000 -0.00004 -0.00004 1.87755 A17 1.96842 -0.00000 0.00000 0.00005 0.00005 1.96847 A18 1.91034 -0.00000 0.00000 -0.00002 -0.00002 1.91032 A19 1.90962 0.00001 0.00000 0.00012 0.00012 1.90975 A20 1.90950 0.00000 0.00000 -0.00004 -0.00004 1.90947 A21 1.91017 -0.00000 0.00000 -0.00009 -0.00009 1.91007 A22 1.85216 -0.00000 0.00000 -0.00002 -0.00002 1.85213 A23 1.96079 -0.00007 0.00000 -0.00022 -0.00022 1.96058 A24 1.90260 0.00003 0.00000 -0.00003 -0.00003 1.90257 A25 1.89885 0.00006 0.00000 0.00077 0.00077 1.89963 A26 1.91964 0.00001 0.00000 -0.00004 -0.00004 1.91961 A27 1.91860 -0.00001 0.00000 -0.00035 -0.00035 1.91825 A28 1.86049 -0.00002 0.00000 -0.00012 -0.00012 1.86036 A29 1.91603 -0.00007 0.00000 -0.00108 -0.00108 1.91495 A30 1.91555 -0.00028 0.00000 -0.00008 -0.00008 1.91547 A31 1.92330 0.00031 0.00000 0.00130 0.00130 1.92460 A32 1.91204 0.00010 0.00000 -0.00090 -0.00090 1.91114 A33 1.92543 -0.00009 0.00000 -0.00002 -0.00002 1.92541 A34 1.87100 0.00003 0.00000 0.00082 0.00082 1.87182 D1 -0.50266 0.00976 0.00000 0.00000 0.00000 -0.50266 D2 2.69535 0.00669 0.00000 0.01560 0.01561 2.71096 D3 -0.13421 -0.00155 0.00000 -0.00073 -0.00073 -0.13494 D4 1.96831 -0.00165 0.00000 -0.00257 -0.00257 1.96574 D5 -2.25831 -0.00159 0.00000 -0.00084 -0.00084 -2.25915 D6 2.94967 0.00160 0.00000 -0.01662 -0.01661 2.93305 D7 -1.23099 0.00150 0.00000 -0.01846 -0.01846 -1.24945 D8 0.82558 0.00156 0.00000 -0.01673 -0.01672 0.80885 D9 -3.07391 0.00002 0.00000 0.06995 0.06995 -3.00395 D10 1.08609 -0.00000 0.00000 0.07134 0.07133 1.15743 D11 -0.96173 0.00013 0.00000 0.07396 0.07396 -0.88777 D12 3.13573 0.00001 0.00000 0.00583 0.00583 3.14156 D13 1.00337 0.00003 0.00000 0.00604 0.00604 1.00941 D14 -1.01904 0.00000 0.00000 0.00578 0.00578 -1.01326 D15 -1.04878 -0.00002 0.00000 0.00414 0.00414 -1.04465 D16 3.10204 -0.00000 0.00000 0.00435 0.00435 3.10639 D17 1.07963 -0.00003 0.00000 0.00409 0.00409 1.08372 D18 1.05610 0.00000 0.00000 0.00244 0.00244 1.05854 D19 -1.07626 0.00002 0.00000 0.00265 0.00265 -1.07361 D20 -3.09867 -0.00001 0.00000 0.00239 0.00239 -3.09628 D21 3.14123 -0.00000 0.00000 0.00027 0.00027 3.14150 D22 -1.01190 -0.00000 0.00000 0.00024 0.00024 -1.01165 D23 1.01084 0.00000 0.00000 0.00027 0.00027 1.01111 D24 -1.04615 -0.00000 0.00000 0.00029 0.00029 -1.04587 D25 1.08391 0.00000 0.00000 0.00026 0.00026 1.08416 D26 3.10664 0.00000 0.00000 0.00029 0.00029 3.10693 D27 1.04517 -0.00000 0.00000 0.00030 0.00030 1.04547 D28 -3.10796 0.00000 0.00000 0.00027 0.00027 -3.10769 D29 -1.08523 0.00000 0.00000 0.00030 0.00030 -1.08493 D30 3.14015 0.00001 0.00000 0.00036 0.00036 3.14051 D31 -1.02037 0.00001 0.00000 0.00014 0.00014 -1.02023 D32 1.02301 -0.00002 0.00000 -0.00023 -0.00023 1.02277 D33 1.00962 0.00001 0.00000 0.00038 0.00038 1.01000 D34 3.13228 0.00001 0.00000 0.00016 0.00016 3.13245 D35 -1.10753 -0.00002 0.00000 -0.00021 -0.00021 -1.10774 D36 -1.01295 0.00001 0.00000 0.00048 0.00048 -1.01247 D37 1.10972 0.00001 0.00000 0.00026 0.00026 1.10998 D38 -3.13009 -0.00001 0.00000 -0.00011 -0.00011 -3.13021 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.130710 0.001800 NO RMS Displacement 0.034083 0.001200 NO Predicted change in Energy=-2.388401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.314279 0.924772 2.564632 2 6 0 0.045083 0.111674 1.743206 3 8 0 1.292874 -0.423004 1.711143 4 6 0 2.354488 0.410718 2.229906 5 6 0 6.218875 -0.160512 2.136529 6 6 0 4.881507 0.524370 2.435648 7 6 0 3.676188 -0.277405 1.926365 8 6 0 -0.837932 -0.519025 0.691601 9 1 0 -1.877145 -0.238130 0.866956 10 1 0 -0.529809 -0.178435 -0.303528 11 1 0 -0.730410 -1.607995 0.709572 12 1 0 2.211201 0.553672 3.306558 13 1 0 2.291683 1.396530 1.753863 14 1 0 3.758688 -0.431121 0.842296 15 1 0 3.670060 -1.275068 2.384922 16 1 0 4.784610 0.680651 3.519059 17 1 0 4.873652 1.525068 1.981068 18 1 0 7.061190 0.432220 2.510125 19 1 0 6.271385 -1.149527 2.607533 20 1 0 6.360473 -0.299451 1.057880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210376 0.000000 3 O 2.264483 1.357899 0.000000 4 C 2.738359 2.379003 1.446109 0.000000 5 C 6.636506 6.192293 4.951296 3.907494 0.000000 6 C 5.212787 4.903141 3.781628 2.537927 1.532021 7 C 4.216212 3.656480 2.397437 1.520704 2.554034 8 C 2.422191 1.511082 2.364111 3.663652 7.212133 9 H 2.583989 2.141294 3.285705 4.492812 8.195327 10 H 3.080562 2.145643 2.727799 3.883884 7.176276 11 H 3.166910 2.151058 2.549711 3.987883 7.240440 12 H 2.658236 2.707674 2.083883 1.095512 4.235620 13 H 2.769647 2.588084 2.076089 1.096534 4.241892 14 H 4.625359 3.859679 2.614421 2.146143 2.792989 15 H 4.554838 3.933867 2.613619 2.143977 2.792918 16 H 5.193188 5.093182 4.083973 2.764105 2.162420 17 H 5.255048 5.036798 4.085317 2.765842 2.162169 18 H 7.392098 7.065173 5.885851 4.715085 1.095628 19 H 6.904747 6.411281 5.110472 4.233090 1.096700 20 H 6.951355 6.365755 5.111024 4.233899 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534603 0.000000 8 C 6.069790 4.686182 0.000000 9 H 6.980085 5.653618 1.090695 0.000000 10 H 6.105683 4.761578 1.096003 1.785752 0.000000 11 H 6.246593 4.761214 1.094412 1.793405 1.763591 12 H 2.808892 2.177569 4.157630 4.826301 4.591496 13 H 2.816502 2.179144 3.819979 4.564849 3.830690 14 H 2.170819 1.098016 4.599930 5.639191 4.446118 15 H 2.169828 1.098018 4.874518 5.843882 5.105807 16 H 1.098905 2.164058 6.406772 7.228887 6.602519 17 H 1.099137 2.164676 6.201873 7.065648 6.108902 18 H 2.182901 3.507504 8.161374 9.112805 8.118670 19 H 2.182484 2.821283 7.389907 8.382053 7.461470 20 H 2.182719 2.821371 7.211061 8.240059 7.024533 11 12 13 14 15 11 H 0.000000 12 H 4.479979 0.000000 13 H 4.387568 1.768544 0.000000 14 H 4.642698 3.071989 2.514630 0.000000 15 H 4.720357 2.514353 3.071741 1.760624 0.000000 16 H 6.598982 2.585288 3.137369 3.074673 2.520580 17 H 6.545097 3.128766 2.595131 2.523216 3.074491 18 H 8.253090 4.916447 4.924431 3.799148 3.798719 19 H 7.268947 4.458096 4.800957 3.153699 2.613849 20 H 7.219018 4.795917 4.462711 2.614019 3.154550 16 17 18 19 20 16 H 0.000000 17 H 1.756812 0.000000 18 H 2.502495 2.501907 0.000000 19 H 2.528029 3.082138 1.770650 0.000000 20 H 3.082425 2.528197 1.770695 1.769743 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7698355 0.7065899 0.6572747 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9774102987 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.007260 -0.028787 -0.014684 Rot= 0.999955 0.009076 0.001340 0.002614 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.330273675 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002532501 0.006358739 -0.005187134 2 6 -0.004275798 -0.010719851 0.010577936 3 8 0.002644990 0.006980455 -0.011480265 4 6 -0.000889520 -0.002578255 0.006055209 5 6 0.000005946 0.000004652 0.000003186 6 6 -0.000002476 -0.000001710 -0.000011574 7 6 0.000019931 -0.000003366 0.000028317 8 6 -0.000023245 -0.000006518 0.000034370 9 1 0.000000250 0.000001287 -0.000002786 10 1 0.000007142 0.000001274 -0.000000680 11 1 -0.000000128 0.000004063 -0.000007304 12 1 -0.000015675 -0.000024638 -0.000005698 13 1 -0.000002014 -0.000015796 -0.000005965 14 1 -0.000002774 0.000000473 -0.000000094 15 1 -0.000000145 -0.000009007 -0.000004996 16 1 0.000002399 0.000003775 0.000006291 17 1 0.000004850 0.000004017 0.000004458 18 1 -0.000002830 -0.000001568 -0.000002636 19 1 -0.000002726 -0.000000158 0.000001735 20 1 -0.000000676 0.000002130 -0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.011480265 RMS 0.003028949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010183505 RMS 0.001354149 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.23D-05 DEPred=-2.39D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 6.2314D-01 3.8905D-01 Trust test= 9.34D-01 RLast= 1.30D-01 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00092 0.00222 0.00247 0.00289 Eigenvalues --- 0.03532 0.03848 0.03948 0.04143 0.04564 Eigenvalues --- 0.05060 0.05415 0.05483 0.05772 0.06127 Eigenvalues --- 0.06441 0.07303 0.08232 0.10581 0.10798 Eigenvalues --- 0.12615 0.13732 0.14023 0.14229 0.14374 Eigenvalues --- 0.14929 0.15515 0.16706 0.17263 0.19252 Eigenvalues --- 0.20502 0.22103 0.23309 0.25687 0.27260 Eigenvalues --- 0.29612 0.30106 0.33084 0.33888 0.34115 Eigenvalues --- 0.34219 0.34479 0.34611 0.34783 0.34821 Eigenvalues --- 0.34866 0.34993 0.35156 0.35545 0.35782 Eigenvalues --- 0.36740 0.42766 0.898231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.09501042D-07 EMin= 7.35119003D-04 Quartic linear search produced a step of -0.05177. Iteration 1 RMS(Cart)= 0.00864269 RMS(Int)= 0.00004080 Iteration 2 RMS(Cart)= 0.00005874 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28728 -0.00000 -0.00003 0.00003 -0.00000 2.28728 R2 2.56606 0.00003 0.00016 -0.00013 0.00003 2.56609 R3 2.85553 -0.00001 -0.00001 0.00003 0.00001 2.85555 R4 2.73275 0.00001 -0.00001 -0.00003 -0.00004 2.73271 R5 2.87371 0.00002 -0.00001 0.00002 0.00002 2.87373 R6 2.07022 -0.00001 -0.00003 -0.00012 -0.00014 2.07007 R7 2.07215 -0.00001 0.00005 0.00003 0.00008 2.07223 R8 2.89510 -0.00000 0.00000 0.00001 0.00001 2.89511 R9 2.07044 -0.00000 -0.00000 -0.00002 -0.00002 2.07042 R10 2.07246 0.00000 -0.00000 -0.00000 -0.00000 2.07246 R11 2.07254 0.00000 0.00000 0.00000 0.00001 2.07254 R12 2.89998 0.00001 -0.00000 0.00002 0.00002 2.90000 R13 2.07663 0.00001 0.00000 0.00002 0.00002 2.07665 R14 2.07707 0.00000 0.00000 0.00000 0.00001 2.07708 R15 2.07495 -0.00000 0.00000 0.00001 0.00001 2.07496 R16 2.07495 0.00001 -0.00000 0.00001 0.00001 2.07496 R17 2.06112 -0.00000 0.00000 -0.00002 -0.00002 2.06110 R18 2.07115 0.00000 0.00001 -0.00000 0.00000 2.07115 R19 2.06814 -0.00000 0.00001 -0.00001 0.00000 2.06814 A1 2.15719 -0.00013 -0.00003 0.00052 0.00049 2.15769 A2 2.18852 0.00033 0.00006 -0.00040 -0.00035 2.18818 A3 1.93499 0.00007 0.00002 -0.00022 -0.00020 1.93479 A4 2.02540 0.00014 0.00009 0.00061 0.00070 2.02610 A5 1.88133 0.00005 0.00005 0.00030 0.00035 1.88168 A6 1.90897 -0.00003 0.00004 -0.00033 -0.00029 1.90868 A7 1.89708 -0.00002 -0.00010 -0.00042 -0.00051 1.89657 A8 1.94862 -0.00001 0.00002 0.00011 0.00012 1.94874 A9 1.94974 -0.00000 -0.00015 -0.00015 -0.00029 1.94944 A10 1.87743 0.00001 0.00014 0.00046 0.00060 1.87803 A11 1.94195 0.00000 0.00000 0.00000 0.00000 1.94195 A12 1.94024 -0.00000 -0.00000 -0.00002 -0.00003 1.94021 A13 1.94052 -0.00000 -0.00000 -0.00002 -0.00002 1.94050 A14 1.88034 0.00000 0.00000 0.00002 0.00002 1.88035 A15 1.88036 -0.00000 0.00000 0.00000 0.00001 1.88036 A16 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A17 1.96847 -0.00000 -0.00000 -0.00000 -0.00001 1.96846 A18 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A19 1.90975 -0.00000 -0.00001 -0.00003 -0.00004 1.90971 A20 1.90947 0.00000 0.00000 0.00002 0.00002 1.90949 A21 1.91007 0.00001 0.00000 0.00004 0.00005 1.91012 A22 1.85213 -0.00000 0.00000 -0.00003 -0.00003 1.85210 A23 1.96058 -0.00000 0.00001 -0.00005 -0.00004 1.96054 A24 1.90257 -0.00000 0.00000 0.00001 0.00001 1.90258 A25 1.89963 0.00000 -0.00004 0.00002 -0.00002 1.89961 A26 1.91961 0.00000 0.00000 -0.00006 -0.00006 1.91955 A27 1.91825 0.00000 0.00002 0.00009 0.00011 1.91835 A28 1.86036 -0.00000 0.00001 -0.00001 -0.00001 1.86036 A29 1.91495 0.00000 0.00006 -0.00006 -0.00001 1.91494 A30 1.91547 -0.00001 0.00000 -0.00002 -0.00001 1.91546 A31 1.92460 0.00001 -0.00007 0.00006 -0.00001 1.92459 A32 1.91114 0.00000 0.00005 0.00008 0.00012 1.91126 A33 1.92541 -0.00000 0.00000 0.00002 0.00002 1.92543 A34 1.87182 -0.00000 -0.00004 -0.00007 -0.00011 1.87171 D1 -0.50266 0.01018 -0.00000 0.00000 0.00000 -0.50266 D2 2.71096 0.00621 -0.00081 0.00163 0.00082 2.71178 D3 -0.13494 -0.00201 0.00004 0.00226 0.00230 -0.13264 D4 1.96574 -0.00201 0.00013 0.00231 0.00244 1.96818 D5 -2.25915 -0.00202 0.00004 0.00225 0.00229 -2.25686 D6 2.93305 0.00202 0.00086 0.00065 0.00151 2.93456 D7 -1.24945 0.00202 0.00096 0.00069 0.00165 -1.24781 D8 0.80885 0.00201 0.00087 0.00063 0.00149 0.81035 D9 -3.00395 -0.00002 -0.00362 -0.01446 -0.01808 -3.02203 D10 1.15743 -0.00001 -0.00369 -0.01457 -0.01827 1.13916 D11 -0.88777 -0.00000 -0.00383 -0.01470 -0.01853 -0.90630 D12 3.14156 0.00001 -0.00030 -0.00103 -0.00133 3.14023 D13 1.00941 0.00001 -0.00031 -0.00093 -0.00124 1.00817 D14 -1.01326 0.00001 -0.00030 -0.00093 -0.00123 -1.01449 D15 -1.04465 -0.00001 -0.00021 -0.00118 -0.00139 -1.04604 D16 3.10639 -0.00001 -0.00023 -0.00108 -0.00131 3.10508 D17 1.08372 -0.00001 -0.00021 -0.00108 -0.00129 1.08242 D18 1.05854 -0.00000 -0.00013 -0.00062 -0.00075 1.05779 D19 -1.07361 -0.00000 -0.00014 -0.00052 -0.00066 -1.07427 D20 -3.09628 0.00000 -0.00012 -0.00052 -0.00065 -3.09693 D21 3.14150 0.00000 -0.00001 -0.00009 -0.00010 3.14140 D22 -1.01165 0.00000 -0.00001 -0.00006 -0.00007 -1.01173 D23 1.01111 -0.00000 -0.00001 -0.00012 -0.00013 1.01098 D24 -1.04587 0.00000 -0.00001 -0.00008 -0.00009 -1.04596 D25 1.08416 0.00000 -0.00001 -0.00005 -0.00007 1.08409 D26 3.10693 -0.00000 -0.00001 -0.00011 -0.00013 3.10680 D27 1.04547 0.00000 -0.00002 -0.00008 -0.00010 1.04537 D28 -3.10769 0.00000 -0.00001 -0.00005 -0.00007 -3.10776 D29 -1.08493 -0.00000 -0.00002 -0.00011 -0.00013 -1.08505 D30 3.14051 0.00000 -0.00002 0.00001 -0.00001 3.14050 D31 -1.02023 -0.00000 -0.00001 -0.00005 -0.00006 -1.02028 D32 1.02277 -0.00000 0.00001 -0.00005 -0.00004 1.02273 D33 1.01000 0.00000 -0.00002 -0.00000 -0.00002 1.00998 D34 3.13245 -0.00000 -0.00001 -0.00006 -0.00007 3.13238 D35 -1.10774 -0.00000 0.00001 -0.00006 -0.00005 -1.10779 D36 -1.01247 0.00000 -0.00002 0.00000 -0.00002 -1.01249 D37 1.10998 -0.00000 -0.00001 -0.00006 -0.00007 1.10991 D38 -3.13021 -0.00000 0.00001 -0.00006 -0.00005 -3.13026 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.029818 0.001800 NO RMS Displacement 0.008639 0.001200 NO Predicted change in Energy=-4.769785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.314599 0.908992 2.578849 2 6 0 0.044500 0.107271 1.746205 3 8 0 1.295060 -0.419889 1.700009 4 6 0 2.355990 0.413231 2.221076 5 6 0 6.220145 -0.161671 2.141870 6 6 0 4.882422 0.525286 2.434594 7 6 0 3.678041 -0.276997 1.923861 8 6 0 -0.841894 -0.517537 0.693915 9 1 0 -1.881332 -0.243333 0.878240 10 1 0 -0.541346 -0.166030 -0.299734 11 1 0 -0.729080 -1.606099 0.700747 12 1 0 2.208635 0.558365 3.296810 13 1 0 2.296201 1.397963 1.742323 14 1 0 3.763926 -0.434003 0.840523 15 1 0 3.669484 -1.273298 2.385342 16 1 0 4.782184 0.684975 3.517213 17 1 0 4.876963 1.524613 1.976962 18 1 0 7.061777 0.431503 2.516281 19 1 0 6.270278 -1.149248 2.616136 20 1 0 6.365029 -0.304093 1.064110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210375 0.000000 3 O 2.264794 1.357915 0.000000 4 C 2.739677 2.379517 1.446089 0.000000 5 C 6.636276 6.194148 4.951604 3.907490 0.000000 6 C 5.213163 4.904498 3.781816 2.537913 1.532025 7 C 4.216249 3.658120 2.397733 1.520714 2.554040 8 C 2.421983 1.511090 2.363966 3.664016 7.217729 9 H 2.583520 2.141288 3.285718 4.493237 8.199839 10 H 3.081125 2.145641 2.726867 3.883888 7.188826 11 H 3.166188 2.151056 2.550051 3.988326 7.242578 12 H 2.646719 2.700249 2.083596 1.095436 4.236101 13 H 2.784806 2.595391 2.075731 1.096575 4.241396 14 H 4.632470 3.866182 2.614233 2.146163 2.792970 15 H 4.546730 3.931282 2.614551 2.143975 2.793003 16 H 5.187284 5.090763 4.084481 2.764097 2.162431 17 H 5.262468 5.041310 4.085073 2.765875 2.162149 18 H 7.392079 7.066846 5.886101 4.715072 1.095620 19 H 6.899156 6.410611 5.111169 4.233092 1.096699 20 H 6.955821 6.370523 5.111004 4.233854 1.096742 6 7 8 9 10 6 C 0.000000 7 C 1.534613 0.000000 8 C 6.073321 4.690462 0.000000 9 H 6.982934 5.656950 1.090686 0.000000 10 H 6.113241 4.770735 1.096005 1.785823 0.000000 11 H 6.248037 4.762902 1.094413 1.793410 1.763520 12 H 2.809563 2.177607 4.151910 4.818717 4.585005 13 H 2.815909 2.178975 3.823080 4.570806 3.829849 14 H 2.170790 1.098020 4.608910 5.648603 4.461766 15 H 2.169918 1.098022 4.876949 5.843265 5.115346 16 H 1.098915 2.164092 6.406817 7.226921 6.605548 17 H 1.099141 2.164725 6.206602 7.071589 6.115529 18 H 2.182901 3.507506 8.166376 9.116895 8.129850 19 H 2.182468 2.821305 7.394389 8.383896 7.474439 20 H 2.182709 2.821314 7.219581 8.248680 7.041104 11 12 13 14 15 11 H 0.000000 12 H 4.478238 0.000000 13 H 4.388803 1.768904 0.000000 14 H 4.645476 3.071981 2.514669 0.000000 15 H 4.721862 2.513929 3.071647 1.760625 0.000000 16 H 6.599661 2.586071 3.136670 3.074676 2.520727 17 H 6.546586 3.129793 2.594500 2.523197 3.074587 18 H 8.255024 4.917143 4.923796 3.799090 3.798834 19 H 7.271069 4.458273 4.800534 3.153757 2.613959 20 H 7.221748 4.796290 4.462324 2.613926 3.154517 16 17 18 19 20 16 H 0.000000 17 H 1.756801 0.000000 18 H 2.502530 2.501833 0.000000 19 H 2.527991 3.082111 1.770654 0.000000 20 H 3.082429 2.528202 1.770695 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7867664 0.7060297 0.6568725 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9453088054 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001232 0.007662 0.002138 Rot= 0.999998 -0.002091 -0.000262 -0.000564 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.330274006 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002532718 0.006439885 -0.005118744 2 6 -0.004200503 -0.010869739 0.010485798 3 8 0.002587340 0.007047752 -0.011415640 4 6 -0.000913057 -0.002657318 0.006074898 5 6 -0.000003491 0.000000856 0.000000029 6 6 -0.000001598 -0.000001057 0.000000903 7 6 -0.000010704 0.000004668 -0.000016227 8 6 0.000002066 0.000015813 -0.000007497 9 1 -0.000002469 -0.000001051 -0.000001142 10 1 -0.000003031 -0.000000219 -0.000003813 11 1 0.000000631 -0.000000893 0.000001374 12 1 0.000004619 0.000010640 -0.000003019 13 1 0.000006521 0.000011557 0.000002390 14 1 0.000002673 -0.000001572 -0.000000069 15 1 -0.000001969 0.000000215 0.000000361 16 1 0.000000810 -0.000000154 0.000000147 17 1 -0.000001351 -0.000000049 0.000000564 18 1 0.000000343 0.000000495 0.000000188 19 1 0.000000185 -0.000000355 -0.000000248 20 1 0.000000267 0.000000526 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.011415640 RMS 0.003031276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010180791 RMS 0.001353520 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-07 DEPred=-4.77D-07 R= 6.93D-01 Trust test= 6.93D-01 RLast= 3.23D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00087 0.00095 0.00222 0.00247 0.00289 Eigenvalues --- 0.03532 0.03947 0.04017 0.04142 0.04565 Eigenvalues --- 0.05067 0.05416 0.05483 0.05772 0.06149 Eigenvalues --- 0.06464 0.07302 0.08232 0.10588 0.10799 Eigenvalues --- 0.12614 0.13723 0.14029 0.14237 0.14342 Eigenvalues --- 0.14936 0.15552 0.16705 0.17261 0.19247 Eigenvalues --- 0.20613 0.22205 0.23570 0.25677 0.27274 Eigenvalues --- 0.29645 0.30143 0.33085 0.33888 0.34114 Eigenvalues --- 0.34307 0.34480 0.34612 0.34784 0.34833 Eigenvalues --- 0.34868 0.34993 0.35158 0.35562 0.35781 Eigenvalues --- 0.36832 0.42793 0.898381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.40524970D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77192 0.22808 Iteration 1 RMS(Cart)= 0.00194268 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28728 -0.00001 0.00000 -0.00001 -0.00001 2.28727 R2 2.56609 0.00001 -0.00001 0.00002 0.00001 2.56610 R3 2.85555 0.00000 -0.00000 0.00000 0.00000 2.85555 R4 2.73271 -0.00001 0.00001 -0.00001 -0.00000 2.73271 R5 2.87373 -0.00001 -0.00000 -0.00001 -0.00002 2.87372 R6 2.07007 -0.00000 0.00003 -0.00001 0.00002 2.07010 R7 2.07223 0.00001 -0.00002 0.00002 -0.00000 2.07223 R8 2.89511 -0.00000 -0.00000 -0.00001 -0.00001 2.89510 R9 2.07042 0.00000 0.00000 -0.00000 0.00000 2.07042 R10 2.07246 0.00000 0.00000 0.00000 0.00000 2.07246 R11 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R12 2.90000 -0.00000 -0.00000 -0.00000 -0.00001 2.89999 R13 2.07665 -0.00000 -0.00000 0.00000 0.00000 2.07665 R14 2.07708 -0.00000 -0.00000 0.00000 -0.00000 2.07708 R15 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 R16 2.07496 0.00000 -0.00000 0.00001 0.00000 2.07496 R17 2.06110 0.00000 0.00000 0.00000 0.00001 2.06110 R18 2.07115 0.00000 -0.00000 0.00001 0.00001 2.07116 R19 2.06814 0.00000 -0.00000 0.00000 -0.00000 2.06814 A1 2.15769 -0.00023 -0.00011 0.00004 -0.00007 2.15762 A2 2.18818 0.00040 0.00008 -0.00007 0.00000 2.18818 A3 1.93479 0.00010 0.00005 0.00004 0.00009 1.93488 A4 2.02610 -0.00003 -0.00016 0.00004 -0.00012 2.02598 A5 1.88168 -0.00003 -0.00008 -0.00005 -0.00013 1.88154 A6 1.90868 0.00001 0.00007 0.00003 0.00010 1.90877 A7 1.89657 0.00001 0.00012 0.00004 0.00016 1.89673 A8 1.94874 0.00001 -0.00003 0.00004 0.00001 1.94875 A9 1.94944 -0.00000 0.00007 -0.00003 0.00003 1.94948 A10 1.87803 -0.00001 -0.00014 -0.00002 -0.00016 1.87787 A11 1.94195 0.00000 -0.00000 0.00001 0.00001 1.94196 A12 1.94021 -0.00000 0.00001 -0.00001 -0.00000 1.94021 A13 1.94050 0.00000 0.00000 -0.00000 0.00000 1.94051 A14 1.88035 -0.00000 -0.00000 0.00000 -0.00000 1.88035 A15 1.88036 -0.00000 -0.00000 -0.00000 -0.00000 1.88036 A16 1.87757 -0.00000 -0.00001 0.00000 -0.00000 1.87757 A17 1.96846 -0.00000 0.00000 -0.00001 -0.00001 1.96845 A18 1.91032 -0.00000 -0.00000 -0.00001 -0.00001 1.91032 A19 1.90971 0.00000 0.00001 0.00000 0.00001 1.90972 A20 1.90949 0.00000 -0.00001 0.00001 0.00001 1.90950 A21 1.91012 -0.00000 -0.00001 0.00001 -0.00000 1.91012 A22 1.85210 -0.00000 0.00001 -0.00001 -0.00000 1.85210 A23 1.96054 -0.00000 0.00001 0.00000 0.00001 1.96055 A24 1.90258 0.00000 -0.00000 0.00001 0.00001 1.90259 A25 1.89961 -0.00000 0.00000 -0.00001 -0.00001 1.89960 A26 1.91955 -0.00000 0.00001 0.00000 0.00001 1.91956 A27 1.91835 0.00000 -0.00002 0.00001 -0.00001 1.91834 A28 1.86036 -0.00000 0.00000 -0.00001 -0.00001 1.86034 A29 1.91494 0.00000 0.00000 0.00001 0.00001 1.91495 A30 1.91546 0.00001 0.00000 -0.00001 -0.00001 1.91545 A31 1.92459 -0.00000 0.00000 0.00003 0.00003 1.92462 A32 1.91126 -0.00000 -0.00003 -0.00002 -0.00004 1.91122 A33 1.92543 -0.00000 -0.00000 0.00001 0.00000 1.92543 A34 1.87171 -0.00000 0.00003 -0.00002 0.00001 1.87172 D1 -0.50266 0.01018 -0.00000 0.00000 0.00000 -0.50265 D2 2.71178 0.00618 -0.00019 -0.00017 -0.00036 2.71142 D3 -0.13264 -0.00203 -0.00053 -0.00022 -0.00075 -0.13339 D4 1.96818 -0.00203 -0.00056 -0.00024 -0.00080 1.96738 D5 -2.25686 -0.00203 -0.00052 -0.00025 -0.00078 -2.25763 D6 2.93456 0.00202 -0.00034 -0.00003 -0.00038 2.93418 D7 -1.24781 0.00203 -0.00038 -0.00005 -0.00043 -1.24824 D8 0.81035 0.00203 -0.00034 -0.00006 -0.00041 0.80994 D9 -3.02203 0.00001 0.00412 -0.00002 0.00411 -3.01793 D10 1.13916 0.00001 0.00417 -0.00005 0.00412 1.14328 D11 -0.90630 -0.00000 0.00423 -0.00006 0.00416 -0.90213 D12 3.14023 -0.00000 0.00030 0.00003 0.00033 3.14056 D13 1.00817 -0.00000 0.00028 0.00002 0.00030 1.00847 D14 -1.01449 -0.00000 0.00028 0.00003 0.00032 -1.01418 D15 -1.04604 0.00000 0.00032 0.00005 0.00037 -1.04567 D16 3.10508 0.00000 0.00030 0.00004 0.00034 3.10542 D17 1.08242 0.00000 0.00030 0.00006 0.00035 1.08278 D18 1.05779 -0.00000 0.00017 0.00003 0.00020 1.05799 D19 -1.07427 -0.00000 0.00015 0.00002 0.00017 -1.07410 D20 -3.09693 -0.00000 0.00015 0.00003 0.00018 -3.09675 D21 3.14140 -0.00000 0.00002 -0.00003 -0.00000 3.14140 D22 -1.01173 0.00000 0.00002 -0.00002 -0.00000 -1.01173 D23 1.01098 0.00000 0.00003 -0.00003 -0.00000 1.01097 D24 -1.04596 -0.00000 0.00002 -0.00003 -0.00000 -1.04597 D25 1.08409 -0.00000 0.00002 -0.00002 -0.00000 1.08409 D26 3.10680 0.00000 0.00003 -0.00003 -0.00000 3.10680 D27 1.04537 -0.00000 0.00002 -0.00003 -0.00001 1.04536 D28 -3.10776 -0.00000 0.00002 -0.00002 -0.00001 -3.10776 D29 -1.08505 0.00000 0.00003 -0.00004 -0.00001 -1.08506 D30 3.14050 -0.00000 0.00000 -0.00001 -0.00001 3.14049 D31 -1.02028 0.00000 0.00001 0.00001 0.00002 -1.02026 D32 1.02273 0.00000 0.00001 -0.00000 0.00001 1.02274 D33 1.00998 -0.00000 0.00000 -0.00001 -0.00000 1.00997 D34 3.13238 0.00000 0.00002 0.00001 0.00003 3.13241 D35 -1.10779 0.00000 0.00001 0.00000 0.00001 -1.10778 D36 -1.01249 -0.00000 0.00001 -0.00001 -0.00000 -1.01249 D37 1.10991 0.00000 0.00002 0.00001 0.00003 1.10994 D38 -3.13026 0.00000 0.00001 0.00000 0.00001 -3.13025 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006656 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-6.374416D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.314665 0.912515 2.575645 2 6 0 0.044608 0.108174 1.745611 3 8 0 1.294597 -0.420626 1.702651 4 6 0 2.355652 0.412698 2.223131 5 6 0 6.219837 -0.161437 2.140629 6 6 0 4.882220 0.525091 2.434816 7 6 0 3.677604 -0.277072 1.924466 8 6 0 -0.840956 -0.517881 0.693364 9 1 0 -1.880375 -0.242242 0.875664 10 1 0 -0.538686 -0.168671 -0.300579 11 1 0 -0.729268 -1.606542 0.702538 12 1 0 2.209238 0.557434 3.299059 13 1 0 2.295196 1.397655 1.744926 14 1 0 3.762700 -0.433377 0.840965 15 1 0 3.669585 -1.273673 2.385312 16 1 0 4.782782 0.684049 3.517617 17 1 0 4.876229 1.524720 1.977851 18 1 0 7.061654 0.431635 2.514787 19 1 0 6.270502 -1.149317 2.614212 20 1 0 6.363931 -0.303134 1.062667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210371 0.000000 3 O 2.264753 1.357920 0.000000 4 C 2.739466 2.379430 1.446087 0.000000 5 C 6.636439 6.193721 4.951464 3.907475 0.000000 6 C 5.213209 4.904214 3.781731 2.537910 1.532020 7 C 4.216322 3.657741 2.397610 1.520705 2.554025 8 C 2.421982 1.511090 2.364044 3.663942 7.216400 9 H 2.583572 2.141298 3.285753 4.493166 8.198786 10 H 3.080878 2.145639 2.727148 3.883851 7.185902 11 H 3.166397 2.151078 2.550030 3.988266 7.241995 12 H 2.649433 2.701973 2.083672 1.095448 4.235993 13 H 2.781516 2.593821 2.075845 1.096575 4.241481 14 H 4.630923 3.864695 2.614230 2.146162 2.792956 15 H 4.548614 3.931816 2.614246 2.143961 2.792978 16 H 5.188783 5.091358 4.084341 2.764106 2.162422 17 H 5.260944 5.040347 4.085118 2.765874 2.162153 18 H 7.392227 7.066484 5.885988 4.715069 1.095621 19 H 6.900511 6.410734 5.110926 4.233070 1.096701 20 H 6.954894 6.369414 5.110922 4.233839 1.096742 6 7 8 9 10 6 C 0.000000 7 C 1.534609 0.000000 8 C 6.072495 4.689455 0.000000 9 H 6.982295 5.656176 1.090689 0.000000 10 H 6.111458 4.768614 1.096010 1.785802 0.000000 11 H 6.247675 4.762470 1.094413 1.793414 1.763530 12 H 2.809411 2.177615 4.153268 4.820504 4.586470 13 H 2.816028 2.178991 3.822370 4.569493 3.829928 14 H 2.170795 1.098019 4.606796 5.646417 4.458151 15 H 2.169905 1.098024 4.876360 5.843367 5.113177 16 H 1.098915 2.164094 6.406830 7.227419 6.604829 17 H 1.099141 2.164718 6.205508 7.070266 6.113928 18 H 2.182902 3.507497 8.165195 9.115959 8.127227 19 H 2.182464 2.821290 7.393321 8.383443 7.471460 20 H 2.182708 2.821298 7.217541 8.246651 7.037232 11 12 13 14 15 11 H 0.000000 12 H 4.478787 0.000000 13 H 4.388525 1.768810 0.000000 14 H 4.644701 3.071999 2.514636 0.000000 15 H 4.721486 2.514060 3.071651 1.760618 0.000000 16 H 6.599558 2.585909 3.136838 3.074683 2.520714 17 H 6.546206 3.129548 2.594635 2.523212 3.074576 18 H 8.254506 4.916995 4.923922 3.799082 3.798812 19 H 7.270511 4.458237 4.800603 3.153736 2.613930 20 H 7.220944 4.796196 4.462372 2.613909 3.154495 16 17 18 19 20 16 H 0.000000 17 H 1.756799 0.000000 18 H 2.502527 2.501843 0.000000 19 H 2.527980 3.082114 1.770654 0.000000 20 H 3.082425 2.528214 1.770693 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7829356 0.7061538 0.6569612 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.9521339206 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000245 -0.001787 -0.000425 Rot= 1.000000 0.000472 0.000058 0.000124 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.330274070 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002541500 0.006418961 -0.005119986 2 6 -0.004218010 -0.010819461 0.010485915 3 8 0.002582464 0.007031702 -0.011427271 4 6 -0.000907374 -0.002632396 0.006060818 5 6 0.000000414 0.000000304 0.000000097 6 6 -0.000000139 -0.000000343 0.000000106 7 6 0.000000535 0.000000439 0.000000506 8 6 0.000002164 0.000000141 -0.000000344 9 1 -0.000000171 -0.000000574 0.000000184 10 1 -0.000000325 0.000000438 0.000000054 11 1 -0.000000303 -0.000000383 -0.000000454 12 1 0.000000207 -0.000000691 0.000000678 13 1 -0.000000571 0.000000118 0.000000346 14 1 -0.000000071 0.000000656 0.000000042 15 1 0.000000152 -0.000000128 -0.000000567 16 1 0.000000002 -0.000000315 0.000000286 17 1 -0.000000416 0.000000195 0.000000437 18 1 -0.000000140 0.000000309 0.000000010 19 1 -0.000000035 0.000000302 -0.000000529 20 1 0.000000118 0.000000727 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.011427271 RMS 0.003027282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010178731 RMS 0.001353247 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.39D-08 DEPred=-6.37D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.38D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00086 0.00096 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03947 0.04096 0.04142 0.04565 Eigenvalues --- 0.05067 0.05416 0.05483 0.05772 0.06138 Eigenvalues --- 0.06476 0.07303 0.08232 0.10587 0.10798 Eigenvalues --- 0.12615 0.13714 0.14029 0.14236 0.14368 Eigenvalues --- 0.14951 0.15557 0.16705 0.17292 0.19186 Eigenvalues --- 0.20560 0.22048 0.23596 0.25660 0.27274 Eigenvalues --- 0.29626 0.30186 0.33051 0.33881 0.34110 Eigenvalues --- 0.34287 0.34480 0.34612 0.34782 0.34827 Eigenvalues --- 0.34867 0.34991 0.35159 0.35554 0.35751 Eigenvalues --- 0.36838 0.42811 0.898351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.66858136D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.01113 -0.01113 0.00000 Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28727 0.00000 -0.00000 0.00000 0.00000 2.28727 R2 2.56610 -0.00000 0.00000 0.00000 0.00000 2.56610 R3 2.85555 -0.00000 0.00000 -0.00000 -0.00000 2.85554 R4 2.73271 -0.00000 -0.00000 0.00000 0.00000 2.73271 R5 2.87372 0.00000 -0.00000 0.00000 0.00000 2.87372 R6 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 R7 2.07223 0.00000 -0.00000 0.00000 0.00000 2.07223 R8 2.89510 0.00000 -0.00000 0.00000 0.00000 2.89510 R9 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R11 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R12 2.89999 -0.00000 -0.00000 -0.00000 -0.00000 2.89999 R13 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 R14 2.07708 0.00000 -0.00000 0.00000 0.00000 2.07708 R15 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 R16 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 R17 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R18 2.07116 -0.00000 0.00000 -0.00000 -0.00000 2.07116 R19 2.06814 0.00000 -0.00000 -0.00000 -0.00000 2.06814 A1 2.15762 -0.00022 -0.00000 -0.00001 -0.00001 2.15761 A2 2.18818 0.00041 0.00000 0.00001 0.00001 2.18819 A3 1.93488 0.00008 0.00000 -0.00000 -0.00000 1.93488 A4 2.02598 -0.00001 -0.00000 -0.00003 -0.00003 2.02595 A5 1.88154 0.00000 -0.00000 0.00001 0.00001 1.88155 A6 1.90877 -0.00000 0.00000 -0.00000 -0.00000 1.90877 A7 1.89673 -0.00000 0.00000 -0.00001 -0.00000 1.89673 A8 1.94875 -0.00000 0.00000 -0.00001 -0.00001 1.94874 A9 1.94948 0.00000 0.00000 0.00000 0.00000 1.94948 A10 1.87787 0.00000 -0.00000 0.00000 0.00000 1.87787 A11 1.94196 -0.00000 0.00000 -0.00000 -0.00000 1.94196 A12 1.94021 -0.00000 -0.00000 -0.00000 -0.00000 1.94021 A13 1.94051 0.00000 0.00000 0.00000 0.00000 1.94051 A14 1.88035 0.00000 -0.00000 0.00000 0.00000 1.88035 A15 1.88036 -0.00000 -0.00000 -0.00000 -0.00000 1.88036 A16 1.87757 0.00000 -0.00000 0.00000 0.00000 1.87757 A17 1.96845 0.00000 -0.00000 0.00000 0.00000 1.96846 A18 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A19 1.90972 0.00000 0.00000 0.00000 0.00000 1.90972 A20 1.90950 -0.00000 0.00000 -0.00000 0.00000 1.90950 A21 1.91012 -0.00000 -0.00000 -0.00000 -0.00000 1.91012 A22 1.85210 0.00000 -0.00000 -0.00000 -0.00000 1.85210 A23 1.96055 0.00000 0.00000 -0.00000 -0.00000 1.96055 A24 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A25 1.89960 0.00000 -0.00000 0.00000 0.00000 1.89960 A26 1.91956 0.00000 0.00000 -0.00000 -0.00000 1.91956 A27 1.91834 0.00000 -0.00000 0.00000 0.00000 1.91834 A28 1.86034 0.00000 -0.00000 0.00000 0.00000 1.86034 A29 1.91495 -0.00000 0.00000 -0.00000 -0.00000 1.91495 A30 1.91545 0.00000 -0.00000 0.00000 -0.00000 1.91545 A31 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A32 1.91122 -0.00000 -0.00000 -0.00000 -0.00001 1.91121 A33 1.92543 -0.00000 0.00000 -0.00000 -0.00000 1.92543 A34 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 D1 -0.50265 0.01018 0.00000 0.00000 -0.00000 -0.50265 D2 2.71142 0.00619 -0.00000 0.00001 -0.00000 2.71142 D3 -0.13339 -0.00202 -0.00001 -0.00006 -0.00007 -0.13346 D4 1.96738 -0.00202 -0.00001 -0.00007 -0.00008 1.96730 D5 -2.25763 -0.00202 -0.00001 -0.00006 -0.00007 -2.25770 D6 2.93418 0.00202 -0.00000 -0.00006 -0.00007 2.93412 D7 -1.24824 0.00202 -0.00000 -0.00007 -0.00008 -1.24831 D8 0.80994 0.00202 -0.00000 -0.00006 -0.00007 0.80987 D9 -3.01793 -0.00000 0.00005 -0.00002 0.00002 -3.01791 D10 1.14328 -0.00000 0.00005 -0.00002 0.00003 1.14331 D11 -0.90213 0.00000 0.00005 -0.00002 0.00003 -0.90210 D12 3.14056 -0.00000 0.00000 0.00001 0.00001 3.14057 D13 1.00847 -0.00000 0.00000 0.00001 0.00001 1.00848 D14 -1.01418 0.00000 0.00000 0.00001 0.00001 -1.01417 D15 -1.04567 0.00000 0.00000 0.00000 0.00001 -1.04566 D16 3.10542 0.00000 0.00000 0.00001 0.00001 3.10544 D17 1.08278 0.00000 0.00000 0.00001 0.00001 1.08279 D18 1.05799 -0.00000 0.00000 0.00000 0.00001 1.05800 D19 -1.07410 -0.00000 0.00000 0.00001 0.00001 -1.07409 D20 -3.09675 0.00000 0.00000 0.00001 0.00001 -3.09674 D21 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D22 -1.01173 0.00000 -0.00000 0.00000 0.00000 -1.01173 D23 1.01097 0.00000 -0.00000 0.00000 0.00000 1.01098 D24 -1.04597 -0.00000 -0.00000 0.00000 0.00000 -1.04596 D25 1.08409 0.00000 -0.00000 0.00000 0.00000 1.08410 D26 3.10680 0.00000 -0.00000 0.00000 0.00000 3.10680 D27 1.04536 -0.00000 -0.00000 0.00000 0.00000 1.04537 D28 -3.10776 0.00000 -0.00000 0.00000 0.00000 -3.10776 D29 -1.08506 0.00000 -0.00000 0.00000 0.00000 -1.08506 D30 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 D31 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D32 1.02274 -0.00000 0.00000 0.00000 0.00000 1.02274 D33 1.00997 0.00000 -0.00000 0.00000 0.00000 1.00998 D34 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13240 D35 -1.10778 -0.00000 0.00000 -0.00000 -0.00000 -1.10778 D36 -1.01249 0.00000 -0.00000 0.00000 0.00000 -1.01249 D37 1.10994 0.00000 0.00000 -0.00000 0.00000 1.10994 D38 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13024 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-8.686480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2104 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3579 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4461 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5207 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0954 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0966 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0944 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6223 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.3735 -DE/DX = 0.0004 ! ! A3 A(3,2,8) 110.8605 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.0802 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.8046 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.3646 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.6746 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.6551 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.6968 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.5943 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.266 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1658 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1828 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7362 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7367 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5768 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7841 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4531 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.419 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4063 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4419 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1173 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3313 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0105 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.839 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9829 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9127 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5899 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.7186 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7471 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.2725 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.5046 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.319 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2416 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -28.7999 -DE/DX = 0.0102 ! ! D2 D(8,2,3,4) 155.3528 -DE/DX = 0.0062 ! ! D3 D(1,2,8,9) -7.6425 -DE/DX = -0.002 ! ! D4 D(1,2,8,10) 112.7224 -DE/DX = -0.002 ! ! D5 D(1,2,8,11) -129.3528 -DE/DX = -0.002 ! ! D6 D(3,2,8,9) 168.1164 -DE/DX = 0.002 ! ! D7 D(3,2,8,10) -71.5186 -DE/DX = 0.002 ! ! D8 D(3,2,8,11) 46.4062 -DE/DX = 0.002 ! ! D9 D(2,3,4,7) -172.9145 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.505 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -51.6884 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 179.9408 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.7811 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -58.1082 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9125 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9277 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.0385 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.6184 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5414 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.4307 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9888 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9679 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9245 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9294 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1139 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0063 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.8949 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0618 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1694 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9369 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4568 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5987 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8673 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4736 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4709 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.0116 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5947 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01378347 RMS(Int)= 0.00405391 Iteration 2 RMS(Cart)= 0.00016048 RMS(Int)= 0.00405232 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405232 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405232 Iteration 1 RMS(Cart)= 0.00521807 RMS(Int)= 0.00153512 Iteration 2 RMS(Cart)= 0.00197680 RMS(Int)= 0.00170625 Iteration 3 RMS(Cart)= 0.00074909 RMS(Int)= 0.00184695 Iteration 4 RMS(Cart)= 0.00028390 RMS(Int)= 0.00190848 Iteration 5 RMS(Cart)= 0.00010760 RMS(Int)= 0.00193283 Iteration 6 RMS(Cart)= 0.00004078 RMS(Int)= 0.00194221 Iteration 7 RMS(Cart)= 0.00001546 RMS(Int)= 0.00194578 Iteration 8 RMS(Cart)= 0.00000586 RMS(Int)= 0.00194714 Iteration 9 RMS(Cart)= 0.00000222 RMS(Int)= 0.00194765 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00194785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.294734 0.954735 2.535648 2 6 0 0.047609 0.116934 1.731893 3 8 0 1.297611 -0.411461 1.684510 4 6 0 2.357118 0.413108 2.221840 5 6 0 6.221447 -0.160552 2.142769 6 6 0 4.882999 0.521464 2.443605 7 6 0 3.679914 -0.272078 1.916421 8 6 0 -0.849931 -0.529577 0.702377 9 1 0 -1.885921 -0.241015 0.884234 10 1 0 -0.551751 -0.209024 -0.302428 11 1 0 -0.746623 -1.618495 0.739500 12 1 0 2.207208 0.540505 3.299487 13 1 0 2.298416 1.405673 1.759385 14 1 0 3.768540 -0.410899 0.830815 15 1 0 3.670190 -1.275992 2.361100 16 1 0 4.780033 0.662955 3.528508 17 1 0 4.878696 1.528346 2.002808 18 1 0 7.062141 0.426210 2.529216 19 1 0 6.270366 -1.155966 2.600514 20 1 0 6.369058 -0.284868 1.063130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210427 0.000000 3 O 2.264175 1.357922 0.000000 4 C 2.724730 2.379412 1.446096 0.000000 5 C 6.622600 6.193714 4.951476 3.907476 0.000000 6 C 5.196644 4.904200 3.781743 2.537911 1.532022 7 C 4.205513 3.657735 2.397619 1.520706 2.554028 8 C 2.423285 1.511111 2.364418 3.671865 7.226015 9 H 2.586284 2.141306 3.287000 4.496716 8.204864 10 H 3.078160 2.145680 2.721956 3.901346 7.201219 11 H 3.170468 2.151130 2.555165 3.994741 7.255946 12 H 2.648537 2.701968 2.083689 1.095457 4.235988 13 H 2.744149 2.593788 2.075860 1.096584 4.241487 14 H 4.613199 3.864696 2.614246 2.146170 2.792964 15 H 4.552717 3.931824 2.614253 2.143970 2.792989 16 H 5.179205 5.091346 4.084356 2.764113 2.162431 17 H 5.232334 5.040325 4.085136 2.765878 2.162162 18 H 7.375838 7.066472 5.886002 4.715070 1.095626 19 H 6.896362 6.410732 5.110934 4.233071 1.096710 20 H 6.936213 6.369412 5.110940 4.233844 1.096752 6 7 8 9 10 6 C 0.000000 7 C 1.534616 0.000000 8 C 6.083013 4.696776 0.000000 9 H 6.987939 5.660821 1.090695 0.000000 10 H 6.132766 4.778521 1.096038 1.785833 0.000000 11 H 6.259077 4.774119 1.094438 1.793433 1.763576 12 H 2.809405 2.177620 4.151645 4.816423 4.598635 13 H 2.816035 2.179001 3.843768 4.581064 3.870630 14 H 2.170809 1.098029 4.621780 5.657264 4.471007 15 H 2.169922 1.098033 4.872370 5.841462 5.104663 16 H 1.098924 2.164110 6.411369 7.228021 6.623016 17 H 1.099150 2.164732 6.224414 7.081094 6.149985 18 H 2.182902 3.507503 8.176292 9.122443 8.148195 19 H 2.182471 2.821291 7.395534 8.384973 7.474294 20 H 2.182718 2.821305 7.232139 8.257034 7.054651 11 12 13 14 15 11 H 0.000000 12 H 4.465415 0.000000 13 H 4.411125 1.768827 0.000000 14 H 4.674753 3.072014 2.514645 0.000000 15 H 4.717534 2.514071 3.071670 1.760633 0.000000 16 H 6.597538 2.585899 3.136853 3.074708 2.520736 17 H 6.568315 3.129545 2.594638 2.523229 3.074601 18 H 8.268052 4.916986 4.923927 3.799095 3.798827 19 H 7.274300 4.458232 4.800613 3.153743 2.613933 20 H 7.246807 4.796200 4.462379 2.613915 3.154511 16 17 18 19 20 16 H 0.000000 17 H 1.756814 0.000000 18 H 2.502528 2.501847 0.000000 19 H 2.527990 3.082130 1.770669 0.000000 20 H 3.082444 2.528225 1.770708 1.769775 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8032585 0.7065999 0.6568368 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0105077897 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.011558 -0.013504 -0.019601 Rot= 0.999984 0.005234 0.000995 0.001624 Ang= 0.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.331241644 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001770735 0.005172265 -0.004422302 2 6 -0.002190864 -0.008099402 0.008592256 3 8 0.001574558 0.006048528 -0.010197761 4 6 -0.000920783 -0.002338480 0.005323534 5 6 -0.000001528 -0.000003721 0.000002458 6 6 -0.000016435 0.000012795 -0.000017446 7 6 -0.000065346 -0.000137405 0.000007538 8 6 -0.000004506 -0.000648046 0.000484910 9 1 0.000028584 -0.000022226 0.000044734 10 1 0.000057344 0.000094262 0.000158989 11 1 -0.000127043 -0.000024151 -0.000095897 12 1 -0.000075933 0.000021625 -0.000028647 13 1 -0.000096444 -0.000049555 0.000151029 14 1 0.000019959 0.000001621 0.000001563 15 1 0.000055642 -0.000019634 -0.000014946 16 1 0.000000873 0.000001952 -0.000000048 17 1 -0.000008617 -0.000012913 0.000008574 18 1 -0.000001316 -0.000001467 -0.000001536 19 1 0.000002458 0.000001939 -0.000003387 20 1 -0.000001338 0.000002012 0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197761 RMS 0.002490576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008943499 RMS 0.001201135 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.00096 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03947 0.04096 0.04142 0.04565 Eigenvalues --- 0.05067 0.05416 0.05483 0.05772 0.06138 Eigenvalues --- 0.06476 0.07303 0.08232 0.10586 0.10798 Eigenvalues --- 0.12615 0.13709 0.14029 0.14236 0.14368 Eigenvalues --- 0.14951 0.15557 0.16705 0.17293 0.19188 Eigenvalues --- 0.20561 0.22057 0.23597 0.25669 0.27274 Eigenvalues --- 0.29626 0.30186 0.33052 0.33885 0.34112 Eigenvalues --- 0.34292 0.34481 0.34612 0.34782 0.34826 Eigenvalues --- 0.34867 0.34991 0.35159 0.35558 0.35762 Eigenvalues --- 0.36837 0.42818 0.898351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.28366568D-05 EMin= 8.60610511D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01214331 RMS(Int)= 0.00008173 Iteration 2 RMS(Cart)= 0.00013973 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000694 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28737 0.00014 0.00000 0.00047 0.00047 2.28784 R2 2.56610 -0.00078 0.00000 -0.00246 -0.00246 2.56365 R3 2.85559 -0.00012 0.00000 0.00018 0.00018 2.85576 R4 2.73273 -0.00023 0.00000 -0.00000 -0.00000 2.73272 R5 2.87372 0.00006 0.00000 0.00008 0.00008 2.87380 R6 2.07011 -0.00002 0.00000 0.00018 0.00018 2.07030 R7 2.07224 -0.00010 0.00000 -0.00059 -0.00059 2.07166 R8 2.89510 -0.00000 0.00000 0.00001 0.00001 2.89511 R9 2.07043 -0.00000 0.00000 -0.00001 -0.00001 2.07042 R10 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.90000 -0.00002 0.00000 -0.00000 -0.00000 2.90000 R13 2.07667 -0.00000 0.00000 0.00001 0.00001 2.07668 R14 2.07709 -0.00002 0.00000 -0.00006 -0.00006 2.07703 R15 2.07497 -0.00000 0.00000 0.00001 0.00001 2.07498 R16 2.07498 0.00001 0.00000 0.00001 0.00001 2.07499 R17 2.06111 -0.00003 0.00000 -0.00004 -0.00004 2.06108 R18 2.07121 -0.00010 0.00000 -0.00013 -0.00013 2.07108 R19 2.06819 0.00001 0.00000 -0.00019 -0.00019 2.06800 A1 2.15658 0.00023 0.00000 0.00086 0.00082 2.15740 A2 2.19019 0.00011 0.00000 -0.00099 -0.00103 2.18916 A3 1.93532 -0.00021 0.00000 -0.00057 -0.00060 1.93471 A4 2.02595 -0.00033 0.00000 -0.00087 -0.00087 2.02508 A5 1.88155 -0.00010 0.00000 -0.00036 -0.00036 1.88118 A6 1.90877 -0.00003 0.00000 -0.00105 -0.00105 1.90772 A7 1.89673 0.00000 0.00000 0.00079 0.00079 1.89752 A8 1.94874 0.00008 0.00000 0.00017 0.00017 1.94891 A9 1.94948 0.00014 0.00000 0.00178 0.00178 1.95126 A10 1.87788 -0.00010 0.00000 -0.00134 -0.00134 1.87653 A11 1.94195 0.00000 0.00000 0.00001 0.00001 1.94196 A12 1.94021 0.00000 0.00000 0.00003 0.00003 1.94023 A13 1.94051 -0.00000 0.00000 -0.00001 -0.00001 1.94050 A14 1.88036 -0.00000 0.00000 -0.00000 -0.00000 1.88035 A15 1.88036 -0.00000 0.00000 -0.00002 -0.00002 1.88035 A16 1.87757 -0.00000 0.00000 -0.00001 -0.00001 1.87756 A17 1.96845 0.00000 0.00000 0.00005 0.00005 1.96850 A18 1.91032 -0.00000 0.00000 -0.00003 -0.00003 1.91029 A19 1.90972 0.00001 0.00000 0.00007 0.00007 1.90979 A20 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A21 1.91012 -0.00001 0.00000 -0.00005 -0.00005 1.91008 A22 1.85210 -0.00000 0.00000 -0.00005 -0.00005 1.85205 A23 1.96054 -0.00007 0.00000 -0.00023 -0.00023 1.96031 A24 1.90259 0.00002 0.00000 0.00003 0.00003 1.90263 A25 1.89960 0.00006 0.00000 0.00062 0.00062 1.90022 A26 1.91956 0.00001 0.00000 -0.00015 -0.00015 1.91941 A27 1.91834 -0.00001 0.00000 -0.00016 -0.00016 1.91818 A28 1.86034 -0.00002 0.00000 -0.00009 -0.00009 1.86025 A29 1.91493 -0.00006 0.00000 -0.00088 -0.00088 1.91405 A30 1.91545 -0.00027 0.00000 -0.00008 -0.00008 1.91537 A31 1.92464 0.00030 0.00000 0.00104 0.00104 1.92568 A32 1.91122 0.00009 0.00000 -0.00059 -0.00059 1.91063 A33 1.92542 -0.00008 0.00000 -0.00008 -0.00008 1.92534 A34 1.87172 0.00003 0.00000 0.00061 0.00061 1.87234 D1 -0.43982 0.00894 0.00000 0.00000 0.00000 -0.43982 D2 2.74972 0.00615 0.00000 0.01534 0.01535 2.76507 D3 -0.14593 -0.00140 0.00000 0.00455 0.00455 -0.14139 D4 1.95483 -0.00150 0.00000 0.00322 0.00322 1.95804 D5 -2.27016 -0.00145 0.00000 0.00455 0.00455 -2.26562 D6 2.94659 0.00146 0.00000 -0.01109 -0.01108 2.93550 D7 -1.23584 0.00136 0.00000 -0.01242 -0.01241 -1.24825 D8 0.82236 0.00142 0.00000 -0.01109 -0.01108 0.81127 D9 -3.01790 -0.00001 0.00000 0.02187 0.02187 -2.99603 D10 1.14331 -0.00003 0.00000 0.02252 0.02252 1.16582 D11 -0.90211 0.00010 0.00000 0.02427 0.02427 -0.87784 D12 3.14057 0.00003 0.00000 0.00234 0.00234 -3.14028 D13 1.00848 0.00004 0.00000 0.00266 0.00266 1.01114 D14 -1.01417 0.00002 0.00000 0.00241 0.00241 -1.01176 D15 -1.04566 -0.00003 0.00000 0.00091 0.00091 -1.04476 D16 3.10544 -0.00001 0.00000 0.00123 0.00123 3.10666 D17 1.08278 -0.00004 0.00000 0.00098 0.00098 1.08376 D18 1.05800 -0.00000 0.00000 0.00054 0.00054 1.05854 D19 -1.07409 0.00002 0.00000 0.00086 0.00086 -1.07323 D20 -3.09674 -0.00001 0.00000 0.00061 0.00061 -3.09613 D21 3.14140 -0.00000 0.00000 0.00010 0.00010 3.14150 D22 -1.01173 -0.00000 0.00000 0.00011 0.00011 -1.01162 D23 1.01098 0.00000 0.00000 0.00008 0.00008 1.01105 D24 -1.04596 -0.00000 0.00000 0.00012 0.00012 -1.04584 D25 1.08410 0.00000 0.00000 0.00013 0.00013 1.08423 D26 3.10680 0.00000 0.00000 0.00010 0.00010 3.10690 D27 1.04537 -0.00000 0.00000 0.00012 0.00012 1.04549 D28 -3.10776 0.00000 0.00000 0.00013 0.00013 -3.10763 D29 -1.08506 0.00000 0.00000 0.00010 0.00010 -1.08496 D30 3.14049 0.00001 0.00000 0.00026 0.00026 3.14075 D31 -1.02026 0.00000 0.00000 0.00004 0.00004 -1.02023 D32 1.02274 -0.00002 0.00000 -0.00026 -0.00026 1.02249 D33 1.00998 0.00001 0.00000 0.00026 0.00026 1.01024 D34 3.13240 0.00000 0.00000 0.00004 0.00004 3.13245 D35 -1.10777 -0.00002 0.00000 -0.00025 -0.00025 -1.10803 D36 -1.01249 0.00002 0.00000 0.00035 0.00035 -1.01215 D37 1.10993 0.00001 0.00000 0.00013 0.00013 1.11006 D38 -3.13024 -0.00001 0.00000 -0.00017 -0.00017 -3.13041 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.045779 0.001800 NO RMS Displacement 0.012134 0.001200 NO Predicted change in Energy=-1.656321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292502 0.978945 2.511423 2 6 0 0.051225 0.129812 1.719871 3 8 0 1.295872 -0.409056 1.689868 4 6 0 2.356427 0.412973 2.229015 5 6 0 6.220454 -0.160661 2.138815 6 6 0 4.882544 0.518997 2.447307 7 6 0 3.678479 -0.270334 1.916056 8 6 0 -0.847430 -0.535055 0.702958 9 1 0 -1.882911 -0.242580 0.881311 10 1 0 -0.550980 -0.231602 -0.307575 11 1 0 -0.744995 -1.623158 0.758750 12 1 0 2.208687 0.533107 3.307893 13 1 0 2.295283 1.408795 1.774684 14 1 0 3.765343 -0.400616 0.829244 15 1 0 3.669769 -1.277752 2.352776 16 1 0 4.781503 0.651998 3.533469 17 1 0 4.877436 1.529286 2.014465 18 1 0 7.061830 0.422990 2.528456 19 1 0 6.270123 -1.159675 2.588562 20 1 0 6.366227 -0.276415 1.057985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210673 0.000000 3 O 2.263721 1.356623 0.000000 4 C 2.723400 2.377680 1.446094 0.000000 5 C 6.622396 6.190256 4.951238 3.907415 0.000000 6 C 5.195842 4.901252 3.781430 2.537747 1.532026 7 C 4.205217 3.654528 2.397336 1.520747 2.554072 8 C 2.422950 1.511205 2.362967 3.673188 7.221969 9 H 2.584335 2.140734 3.284226 4.496448 8.200765 10 H 3.078796 2.145649 2.726194 3.911877 7.200151 11 H 3.169787 2.151888 2.550718 3.990780 7.249893 12 H 2.662533 2.709077 2.083004 1.095553 4.235839 13 H 2.724737 2.583524 2.076198 1.096274 4.242965 14 H 4.604240 3.856066 2.615154 2.146236 2.792870 15 H 4.562613 3.933912 2.613325 2.144466 2.792787 16 H 5.186232 5.092872 4.083421 2.764006 2.162419 17 H 5.222845 5.033649 4.085356 2.765442 2.162194 18 H 7.375336 7.063168 5.885728 4.714931 1.095620 19 H 6.902731 6.410311 5.110211 4.233145 1.096708 20 H 6.930158 6.362575 5.111298 4.233800 1.096741 6 7 8 9 10 6 C 0.000000 7 C 1.534615 0.000000 8 C 6.081643 4.693137 0.000000 9 H 6.985967 5.656901 1.090675 0.000000 10 H 6.138075 4.778531 1.095967 1.785388 0.000000 11 H 6.253739 4.768292 1.094337 1.793285 1.763837 12 H 2.808972 2.177847 4.155298 4.819872 4.612174 13 H 2.817460 2.180067 3.847570 4.580662 3.889463 14 H 2.170704 1.098034 4.616460 5.650705 4.466718 15 H 2.169808 1.098039 4.866065 5.836870 5.097708 16 H 1.098930 2.164113 6.411379 7.228321 6.630969 17 H 1.099119 2.164675 6.225403 7.079961 6.161193 18 H 2.182908 3.507534 8.173536 9.119455 8.150242 19 H 2.182491 2.821314 7.389535 8.380199 7.468359 20 H 2.182707 2.821403 7.227018 8.251099 7.050852 11 12 13 14 15 11 H 0.000000 12 H 4.457784 0.000000 13 H 4.412273 1.767783 0.000000 14 H 4.673621 3.072249 2.515731 0.000000 15 H 4.706418 2.515198 3.072611 1.760583 0.000000 16 H 6.589202 2.585422 3.138050 3.074640 2.520699 17 H 6.567074 3.128506 2.596060 2.523098 3.074471 18 H 8.262269 4.916568 4.925439 3.799009 3.798613 19 H 7.264635 4.458499 4.801957 3.153616 2.613691 20 H 7.243807 4.796098 4.463875 2.613875 3.154369 16 17 18 19 20 16 H 0.000000 17 H 1.756761 0.000000 18 H 2.502476 2.501930 0.000000 19 H 2.528042 3.082155 1.770660 0.000000 20 H 3.082421 2.528223 1.770682 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7944197 0.7071797 0.6571281 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0721064605 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.004646 -0.008800 -0.008978 Rot= 0.999994 0.003330 0.000616 0.001029 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.331258008 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002236595 0.005566158 -0.005007782 2 6 -0.003808819 -0.009452397 0.010042441 3 8 0.002488115 0.006320614 -0.010514726 4 6 -0.000896788 -0.002429586 0.005458701 5 6 -0.000006026 0.000003175 0.000001670 6 6 0.000007983 -0.000001711 -0.000001331 7 6 0.000009406 -0.000002182 0.000011964 8 6 -0.000015390 0.000014170 0.000009997 9 1 0.000002031 -0.000001936 0.000003135 10 1 -0.000000752 0.000000614 -0.000001033 11 1 -0.000001911 -0.000001304 -0.000001064 12 1 -0.000012946 -0.000013408 0.000001882 13 1 -0.000002277 -0.000006274 -0.000002504 14 1 -0.000001110 0.000003713 0.000000530 15 1 0.000001715 0.000000173 -0.000000316 16 1 -0.000000162 -0.000001123 0.000000039 17 1 -0.000001529 0.000000452 -0.000000778 18 1 0.000000965 0.000000362 0.000000353 19 1 0.000000803 -0.000000161 -0.000000431 20 1 0.000000097 0.000000650 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.010514726 RMS 0.002765785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009255507 RMS 0.001230870 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-05 DEPred=-1.66D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 6.5430D-01 1.4402D-01 Trust test= 9.88D-01 RLast= 4.80D-02 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00098 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03947 0.04040 0.04142 0.04565 Eigenvalues --- 0.05064 0.05416 0.05483 0.05775 0.06136 Eigenvalues --- 0.06471 0.07302 0.08232 0.10581 0.10803 Eigenvalues --- 0.12614 0.13705 0.14028 0.14235 0.14367 Eigenvalues --- 0.14948 0.15548 0.16705 0.17293 0.19183 Eigenvalues --- 0.20557 0.22074 0.23596 0.25681 0.27270 Eigenvalues --- 0.29624 0.30178 0.33051 0.33884 0.34108 Eigenvalues --- 0.34278 0.34479 0.34612 0.34782 0.34825 Eigenvalues --- 0.34867 0.34992 0.35159 0.35550 0.35739 Eigenvalues --- 0.36841 0.43020 0.898341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.02829617D-07 EMin= 8.67538411D-04 Quartic linear search produced a step of -0.00766. Iteration 1 RMS(Cart)= 0.00347201 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28784 -0.00001 -0.00000 -0.00001 -0.00001 2.28783 R2 2.56365 0.00003 0.00002 0.00002 0.00004 2.56368 R3 2.85576 -0.00000 -0.00000 0.00002 0.00002 2.85579 R4 2.73272 -0.00001 0.00000 -0.00007 -0.00007 2.73265 R5 2.87380 0.00001 -0.00000 -0.00000 -0.00000 2.87380 R6 2.07030 0.00000 -0.00000 -0.00004 -0.00004 2.07025 R7 2.07166 -0.00000 0.00000 0.00004 0.00004 2.07170 R8 2.89511 -0.00001 -0.00000 -0.00002 -0.00002 2.89509 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R10 2.07248 0.00000 0.00000 0.00000 0.00000 2.07248 R11 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R12 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R13 2.07668 -0.00000 -0.00000 -0.00000 -0.00000 2.07667 R14 2.07703 0.00000 0.00000 0.00000 0.00000 2.07704 R15 2.07498 -0.00000 -0.00000 0.00000 0.00000 2.07499 R16 2.07499 -0.00000 -0.00000 -0.00000 -0.00000 2.07499 R17 2.06108 -0.00000 0.00000 -0.00001 -0.00001 2.06107 R18 2.07108 0.00000 0.00000 0.00001 0.00001 2.07109 R19 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 A1 2.15740 -0.00010 -0.00001 0.00031 0.00031 2.15771 A2 2.18916 0.00025 0.00001 -0.00034 -0.00033 2.18883 A3 1.93471 0.00007 0.00000 0.00001 0.00001 1.93473 A4 2.02508 0.00005 0.00001 0.00023 0.00024 2.02532 A5 1.88118 0.00003 0.00000 0.00014 0.00014 1.88133 A6 1.90772 -0.00002 0.00001 -0.00015 -0.00014 1.90758 A7 1.89752 -0.00001 -0.00001 -0.00017 -0.00017 1.89735 A8 1.94891 -0.00000 -0.00000 0.00009 0.00009 1.94900 A9 1.95126 -0.00000 -0.00001 -0.00012 -0.00013 1.95113 A10 1.87653 0.00001 0.00001 0.00019 0.00020 1.87674 A11 1.94196 0.00000 -0.00000 0.00001 0.00001 1.94197 A12 1.94023 0.00000 -0.00000 0.00001 0.00001 1.94024 A13 1.94050 -0.00000 0.00000 -0.00000 -0.00000 1.94050 A14 1.88035 -0.00000 0.00000 -0.00001 -0.00001 1.88034 A15 1.88035 -0.00000 0.00000 -0.00000 -0.00000 1.88034 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.96850 0.00000 -0.00000 -0.00000 -0.00000 1.96849 A18 1.91029 -0.00000 0.00000 0.00001 0.00001 1.91030 A19 1.90979 0.00000 -0.00000 0.00001 0.00001 1.90980 A20 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A21 1.91008 -0.00000 0.00000 -0.00002 -0.00001 1.91006 A22 1.85205 0.00000 0.00000 0.00001 0.00001 1.85206 A23 1.96031 0.00000 0.00000 -0.00001 -0.00001 1.96030 A24 1.90263 -0.00000 -0.00000 0.00001 0.00001 1.90264 A25 1.90022 0.00000 -0.00000 -0.00001 -0.00001 1.90021 A26 1.91941 -0.00000 0.00000 -0.00003 -0.00003 1.91938 A27 1.91818 -0.00000 0.00000 0.00002 0.00002 1.91820 A28 1.86025 0.00000 0.00000 0.00003 0.00003 1.86028 A29 1.91405 -0.00000 0.00001 -0.00009 -0.00008 1.91397 A30 1.91537 0.00000 0.00000 0.00001 0.00001 1.91537 A31 1.92568 0.00000 -0.00001 0.00008 0.00007 1.92575 A32 1.91063 0.00000 0.00000 -0.00001 -0.00000 1.91063 A33 1.92534 -0.00000 0.00000 0.00002 0.00002 1.92536 A34 1.87234 -0.00000 -0.00000 -0.00001 -0.00002 1.87232 D1 -0.43982 0.00926 -0.00000 0.00000 0.00000 -0.43982 D2 2.76507 0.00565 -0.00012 0.00030 0.00018 2.76525 D3 -0.14139 -0.00184 -0.00003 -0.00012 -0.00015 -0.14154 D4 1.95804 -0.00184 -0.00002 -0.00017 -0.00020 1.95784 D5 -2.26562 -0.00184 -0.00003 -0.00014 -0.00017 -2.26579 D6 2.93550 0.00184 0.00008 -0.00040 -0.00031 2.93519 D7 -1.24825 0.00184 0.00010 -0.00045 -0.00036 -1.24861 D8 0.81127 0.00184 0.00008 -0.00042 -0.00033 0.81094 D9 -2.99603 -0.00001 -0.00017 -0.00675 -0.00692 -3.00295 D10 1.16582 -0.00001 -0.00017 -0.00685 -0.00703 1.15880 D11 -0.87784 0.00000 -0.00019 -0.00691 -0.00709 -0.88493 D12 -3.14028 0.00000 -0.00002 -0.00054 -0.00056 -3.14084 D13 1.01114 0.00001 -0.00002 -0.00050 -0.00052 1.01062 D14 -1.01176 0.00001 -0.00002 -0.00053 -0.00055 -1.01231 D15 -1.04476 -0.00001 -0.00001 -0.00059 -0.00059 -1.04535 D16 3.10666 -0.00000 -0.00001 -0.00054 -0.00055 3.10611 D17 1.08376 -0.00000 -0.00001 -0.00058 -0.00058 1.08318 D18 1.05854 -0.00000 -0.00000 -0.00036 -0.00036 1.05818 D19 -1.07323 -0.00000 -0.00001 -0.00031 -0.00032 -1.07355 D20 -3.09613 -0.00000 -0.00000 -0.00035 -0.00035 -3.09648 D21 3.14150 -0.00000 -0.00000 -0.00002 -0.00002 3.14148 D22 -1.01162 -0.00000 -0.00000 -0.00002 -0.00002 -1.01164 D23 1.01105 0.00000 -0.00000 -0.00000 -0.00000 1.01105 D24 -1.04584 -0.00000 -0.00000 -0.00002 -0.00002 -1.04586 D25 1.08423 -0.00000 -0.00000 -0.00002 -0.00002 1.08420 D26 3.10690 0.00000 -0.00000 -0.00000 -0.00000 3.10689 D27 1.04549 -0.00000 -0.00000 -0.00002 -0.00002 1.04547 D28 -3.10763 -0.00000 -0.00000 -0.00002 -0.00002 -3.10765 D29 -1.08496 0.00000 -0.00000 -0.00000 -0.00000 -1.08496 D30 3.14075 0.00000 -0.00000 -0.00003 -0.00003 3.14072 D31 -1.02023 -0.00000 -0.00000 -0.00005 -0.00005 -1.02027 D32 1.02249 -0.00000 0.00000 -0.00003 -0.00003 1.02246 D33 1.01024 0.00000 -0.00000 -0.00004 -0.00004 1.01020 D34 3.13245 -0.00000 -0.00000 -0.00005 -0.00005 3.13239 D35 -1.10803 -0.00000 0.00000 -0.00003 -0.00003 -1.10806 D36 -1.01215 0.00000 -0.00000 -0.00004 -0.00004 -1.01219 D37 1.11006 -0.00000 -0.00000 -0.00006 -0.00006 1.11000 D38 -3.13041 -0.00000 0.00000 -0.00003 -0.00003 -3.13045 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010913 0.001800 NO RMS Displacement 0.003472 0.001200 NO Predicted change in Energy=-9.398183D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.293002 0.973170 2.516949 2 6 0 0.050966 0.128162 1.721107 3 8 0 1.296731 -0.407839 1.685747 4 6 0 2.357011 0.413963 2.225679 5 6 0 6.220917 -0.161178 2.140859 6 6 0 4.882897 0.519371 2.446841 7 6 0 3.679186 -0.270220 1.915171 8 6 0 -0.848835 -0.534531 0.703771 9 1 0 -1.884499 -0.245267 0.886213 10 1 0 -0.555868 -0.226025 -0.306254 11 1 0 -0.743676 -1.622619 0.754573 12 1 0 2.207679 0.535041 3.304208 13 1 0 2.297040 1.409372 1.770233 14 1 0 3.767322 -0.401899 0.828629 15 1 0 3.669581 -1.277071 2.353171 16 1 0 4.780586 0.653837 3.532703 17 1 0 4.878671 1.529088 2.012653 18 1 0 7.062046 0.422680 2.530729 19 1 0 6.269692 -1.159611 2.591993 20 1 0 6.367939 -0.278424 1.060358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210668 0.000000 3 O 2.263920 1.356642 0.000000 4 C 2.723989 2.377839 1.446056 0.000000 5 C 6.622638 6.190978 4.951321 3.907398 0.000000 6 C 5.196227 4.901764 3.781478 2.537740 1.532015 7 C 4.205524 3.655182 2.397430 1.520747 2.554060 8 C 2.422752 1.511217 2.363002 3.673322 7.223988 9 H 2.583941 2.140683 3.284191 4.496572 8.202376 10 H 3.078578 2.145668 2.726399 3.912178 7.205372 11 H 3.169731 2.151947 2.550693 3.990749 7.250045 12 H 2.658032 2.706135 2.082850 1.095529 4.236058 13 H 2.730600 2.586264 2.076056 1.096296 4.242735 14 H 4.607327 3.858598 2.615053 2.146243 2.792852 15 H 4.559876 3.933009 2.613702 2.144456 2.792778 16 H 5.184112 5.091907 4.083583 2.763977 2.162414 17 H 5.225855 5.035309 4.085199 2.765439 2.162188 18 H 7.375632 7.063814 5.885798 4.714922 1.095622 19 H 6.900966 6.410097 5.110458 4.233131 1.096708 20 H 6.932264 6.364437 5.111263 4.233783 1.096742 6 7 8 9 10 6 C 0.000000 7 C 1.534617 0.000000 8 C 6.082907 4.694713 0.000000 9 H 6.986980 5.658089 1.090669 0.000000 10 H 6.141280 4.782507 1.095973 1.785387 0.000000 11 H 6.253816 4.768404 1.094337 1.793295 1.763831 12 H 2.809291 2.177890 4.153135 4.816793 4.609973 13 H 2.817190 2.179992 3.848718 4.583076 3.889140 14 H 2.170682 1.098035 4.619749 5.654284 4.473127 15 H 2.169819 1.098037 4.867029 5.836471 5.102124 16 H 1.098929 2.164110 6.411353 7.227424 6.632458 17 H 1.099120 2.164665 6.227040 7.082208 6.163763 18 H 2.182905 3.507529 8.175333 9.120924 8.154870 19 H 2.182487 2.821316 7.391179 8.380724 7.473934 20 H 2.182696 2.821376 7.230116 8.254342 7.057584 11 12 13 14 15 11 H 0.000000 12 H 4.457200 0.000000 13 H 4.412537 1.767914 0.000000 14 H 4.673836 3.072269 2.515760 0.000000 15 H 4.706565 2.515031 3.072566 1.760598 0.000000 16 H 6.589213 2.585764 3.137696 3.074622 2.520721 17 H 6.567101 3.128969 2.595750 2.523038 3.074472 18 H 8.262401 4.916887 4.925159 3.798984 3.798618 19 H 7.264834 4.458592 4.801762 3.153638 2.613696 20 H 7.243993 4.796286 4.463720 2.613839 3.154330 16 17 18 19 20 16 H 0.000000 17 H 1.756768 0.000000 18 H 2.502487 2.501932 0.000000 19 H 2.528036 3.082154 1.770656 0.000000 20 H 3.082416 2.528217 1.770684 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8010930 0.7069569 0.6569592 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0590164479 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000511 0.002862 0.000834 Rot= 1.000000 -0.000783 -0.000098 -0.000212 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.331258079 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002272556 0.005598664 -0.004966798 2 6 -0.003807836 -0.009510293 0.009984646 3 8 0.002437345 0.006345014 -0.010498027 4 6 -0.000904537 -0.002444619 0.005480796 5 6 0.000000019 0.000000685 0.000000099 6 6 0.000000945 0.000000124 0.000001895 7 6 -0.000001123 0.000000663 -0.000002450 8 6 0.000004380 0.000004835 -0.000003145 9 1 -0.000001257 -0.000001888 0.000000684 10 1 -0.000001913 0.000000327 0.000000046 11 1 -0.000000781 -0.000001171 0.000000265 12 1 0.000003191 0.000001963 0.000001088 13 1 0.000000197 0.000003230 0.000002253 14 1 -0.000000356 0.000000848 0.000000396 15 1 -0.000000431 0.000000047 -0.000000613 16 1 0.000000091 -0.000000237 -0.000000045 17 1 -0.000000501 0.000000496 0.000000101 18 1 -0.000000426 0.000000403 -0.000000075 19 1 0.000000061 0.000000267 -0.000000524 20 1 0.000000377 0.000000641 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.010498027 RMS 0.002766041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009258951 RMS 0.001231179 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.13D-08 DEPred=-9.40D-08 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.23D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00089 0.00114 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03947 0.04080 0.04142 0.04565 Eigenvalues --- 0.05072 0.05416 0.05483 0.05775 0.06144 Eigenvalues --- 0.06465 0.07302 0.08231 0.10581 0.10803 Eigenvalues --- 0.12616 0.13607 0.14031 0.14227 0.14369 Eigenvalues --- 0.14948 0.15557 0.16706 0.17300 0.19438 Eigenvalues --- 0.20609 0.22003 0.23705 0.25666 0.27289 Eigenvalues --- 0.29644 0.30135 0.32942 0.33908 0.34113 Eigenvalues --- 0.34325 0.34475 0.34611 0.34782 0.34835 Eigenvalues --- 0.34866 0.34992 0.35159 0.35542 0.35720 Eigenvalues --- 0.36833 0.43225 0.898561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.59896527D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68609 0.31391 Iteration 1 RMS(Cart)= 0.00098242 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28783 -0.00000 0.00000 -0.00000 -0.00000 2.28783 R2 2.56368 -0.00000 -0.00001 0.00000 -0.00001 2.56367 R3 2.85579 -0.00000 -0.00001 0.00000 -0.00000 2.85578 R4 2.73265 0.00000 0.00002 -0.00001 0.00001 2.73266 R5 2.87380 -0.00000 0.00000 0.00000 0.00000 2.87380 R6 2.07025 0.00000 0.00001 0.00001 0.00002 2.07027 R7 2.07170 0.00000 -0.00001 -0.00000 -0.00001 2.07169 R8 2.89509 -0.00000 0.00001 -0.00001 -0.00000 2.89509 R9 2.07042 -0.00000 -0.00000 0.00000 -0.00000 2.07042 R10 2.07248 -0.00000 -0.00000 0.00000 0.00000 2.07248 R11 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R12 2.90000 0.00000 -0.00000 0.00000 0.00000 2.90001 R13 2.07667 -0.00000 0.00000 -0.00000 -0.00000 2.07667 R14 2.07704 0.00000 -0.00000 0.00000 0.00000 2.07704 R15 2.07499 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 R16 2.07499 -0.00000 0.00000 -0.00000 0.00000 2.07499 R17 2.06107 0.00000 0.00000 -0.00000 0.00000 2.06107 R18 2.07109 -0.00000 -0.00000 0.00001 0.00000 2.07109 R19 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06799 A1 2.15771 -0.00018 -0.00010 0.00006 -0.00003 2.15767 A2 2.18883 0.00032 0.00010 -0.00010 0.00000 2.18883 A3 1.93473 0.00007 -0.00000 0.00004 0.00004 1.93476 A4 2.02532 -0.00002 -0.00007 0.00000 -0.00007 2.02524 A5 1.88133 -0.00000 -0.00004 0.00003 -0.00001 1.88132 A6 1.90758 0.00000 0.00005 -0.00004 0.00001 1.90759 A7 1.89735 0.00000 0.00005 0.00000 0.00006 1.89741 A8 1.94900 -0.00000 -0.00003 -0.00001 -0.00004 1.94896 A9 1.95113 -0.00000 0.00004 0.00001 0.00005 1.95118 A10 1.87674 -0.00000 -0.00006 0.00000 -0.00006 1.87667 A11 1.94197 -0.00000 -0.00000 0.00000 -0.00000 1.94197 A12 1.94024 -0.00000 -0.00000 0.00000 -0.00000 1.94024 A13 1.94050 0.00000 0.00000 0.00000 0.00000 1.94050 A14 1.88034 0.00000 0.00000 -0.00000 0.00000 1.88034 A15 1.88034 -0.00000 0.00000 -0.00000 -0.00000 1.88034 A16 1.87756 -0.00000 0.00000 -0.00000 -0.00000 1.87756 A17 1.96849 0.00000 0.00000 -0.00000 -0.00000 1.96849 A18 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A19 1.90980 0.00000 -0.00000 0.00000 0.00000 1.90980 A20 1.90950 0.00000 0.00000 -0.00000 0.00000 1.90950 A21 1.91006 -0.00000 0.00000 -0.00001 -0.00000 1.91006 A22 1.85206 0.00000 -0.00000 0.00000 0.00000 1.85206 A23 1.96030 0.00000 0.00000 -0.00000 0.00000 1.96030 A24 1.90264 -0.00000 -0.00000 -0.00001 -0.00001 1.90263 A25 1.90021 -0.00000 0.00000 0.00000 0.00001 1.90021 A26 1.91938 0.00000 0.00001 -0.00001 0.00000 1.91939 A27 1.91820 0.00000 -0.00001 0.00000 -0.00000 1.91820 A28 1.86028 0.00000 -0.00001 0.00001 -0.00000 1.86028 A29 1.91397 0.00000 0.00002 -0.00003 -0.00001 1.91396 A30 1.91537 0.00000 -0.00000 -0.00001 -0.00001 1.91536 A31 1.92575 -0.00000 -0.00002 0.00005 0.00003 1.92578 A32 1.91063 -0.00000 0.00000 -0.00004 -0.00004 1.91060 A33 1.92536 -0.00000 -0.00001 0.00001 0.00000 1.92537 A34 1.87232 0.00000 0.00001 0.00001 0.00002 1.87234 D1 -0.43982 0.00926 -0.00000 0.00000 0.00000 -0.43982 D2 2.76525 0.00564 -0.00006 -0.00002 -0.00008 2.76517 D3 -0.14154 -0.00184 0.00005 -0.00065 -0.00060 -0.14214 D4 1.95784 -0.00184 0.00006 -0.00072 -0.00065 1.95719 D5 -2.26579 -0.00184 0.00005 -0.00068 -0.00062 -2.26641 D6 2.93519 0.00184 0.00010 -0.00061 -0.00052 2.93468 D7 -1.24861 0.00184 0.00011 -0.00068 -0.00057 -1.24918 D8 0.81094 0.00184 0.00010 -0.00064 -0.00053 0.81041 D9 -3.00295 0.00000 0.00217 0.00003 0.00220 -3.00074 D10 1.15880 0.00000 0.00221 0.00005 0.00225 1.16105 D11 -0.88493 0.00000 0.00223 0.00006 0.00229 -0.88264 D12 -3.14084 -0.00000 0.00018 0.00003 0.00020 -3.14063 D13 1.01062 -0.00000 0.00016 0.00004 0.00021 1.01083 D14 -1.01231 -0.00000 0.00017 0.00004 0.00021 -1.01210 D15 -1.04535 0.00000 0.00019 0.00000 0.00019 -1.04516 D16 3.10611 0.00000 0.00017 0.00001 0.00019 3.10630 D17 1.08318 0.00000 0.00018 0.00001 0.00019 1.08337 D18 1.05818 -0.00000 0.00011 -0.00000 0.00011 1.05829 D19 -1.07355 -0.00000 0.00010 0.00001 0.00011 -1.07344 D20 -3.09648 -0.00000 0.00011 0.00001 0.00012 -3.09637 D21 3.14148 -0.00000 0.00001 -0.00000 0.00000 3.14149 D22 -1.01164 0.00000 0.00001 -0.00000 0.00001 -1.01163 D23 1.01105 0.00000 0.00000 0.00001 0.00001 1.01106 D24 -1.04586 -0.00000 0.00001 -0.00000 0.00000 -1.04586 D25 1.08420 -0.00000 0.00001 -0.00000 0.00000 1.08421 D26 3.10689 0.00000 0.00000 0.00000 0.00001 3.10690 D27 1.04547 -0.00000 0.00001 -0.00000 0.00000 1.04547 D28 -3.10765 0.00000 0.00001 -0.00000 0.00001 -3.10765 D29 -1.08496 0.00000 0.00000 0.00001 0.00001 -1.08495 D30 3.14072 -0.00000 0.00001 0.00000 0.00001 3.14073 D31 -1.02027 -0.00000 0.00002 -0.00001 0.00000 -1.02027 D32 1.02246 0.00000 0.00001 -0.00001 0.00000 1.02246 D33 1.01020 -0.00000 0.00001 -0.00000 0.00001 1.01021 D34 3.13239 -0.00000 0.00002 -0.00001 0.00000 3.13240 D35 -1.10806 0.00000 0.00001 -0.00001 0.00000 -1.10805 D36 -1.01219 -0.00000 0.00001 -0.00000 0.00001 -1.01217 D37 1.11000 -0.00000 0.00002 -0.00002 0.00000 1.11001 D38 -3.13045 0.00000 0.00001 -0.00001 0.00000 -3.13044 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003648 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-3.355908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.292878 0.975100 2.515059 2 6 0 0.051061 0.128698 1.720688 3 8 0 1.296459 -0.408252 1.687074 4 6 0 2.356847 0.413637 2.226677 5 6 0 6.220790 -0.161031 2.140273 6 6 0 4.882803 0.519253 2.446979 7 6 0 3.678990 -0.270291 1.915464 8 6 0 -0.848431 -0.534695 0.703537 9 1 0 -1.884081 -0.244818 0.885096 10 1 0 -0.554796 -0.227316 -0.306640 11 1 0 -0.743747 -1.622772 0.755499 12 1 0 2.208006 0.534476 3.305311 13 1 0 2.296512 1.409150 1.771524 14 1 0 3.766745 -0.401579 0.828845 15 1 0 3.669660 -1.277297 2.353113 16 1 0 4.780869 0.653324 3.532925 17 1 0 4.878300 1.529123 2.013149 18 1 0 7.061990 0.422786 2.530051 19 1 0 6.269842 -1.159620 2.591033 20 1 0 6.367441 -0.277875 1.059678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210668 0.000000 3 O 2.263893 1.356636 0.000000 4 C 2.723866 2.377785 1.446062 0.000000 5 C 6.622622 6.190763 4.951317 3.907399 0.000000 6 C 5.196162 4.901608 3.781479 2.537744 1.532014 7 C 4.205502 3.654996 2.397426 1.520748 2.554060 8 C 2.422753 1.511215 2.363025 3.673294 7.223415 9 H 2.583971 2.140678 3.284161 4.496540 8.201916 10 H 3.078375 2.145662 2.726679 3.912311 7.204189 11 H 3.169901 2.151966 2.550556 3.990615 7.249763 12 H 2.659524 2.707046 2.082870 1.095540 4.235975 13 H 2.728769 2.585380 2.076099 1.096289 4.242806 14 H 4.606419 3.857834 2.615132 2.146235 2.792856 15 H 4.560835 3.933324 2.613604 2.144463 2.792779 16 H 5.184833 5.092202 4.083531 2.763986 2.162413 17 H 5.224934 5.034775 4.085257 2.765435 2.162189 18 H 7.375592 7.063616 5.885795 4.714922 1.095621 19 H 6.901600 6.410187 5.110404 4.233134 1.096708 20 H 6.931662 6.363874 5.111309 4.233786 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534618 0.000000 8 C 6.082552 4.694275 0.000000 9 H 6.986702 5.657744 1.090671 0.000000 10 H 6.140624 4.781688 1.095975 1.785368 0.000000 11 H 6.253595 4.768158 1.094336 1.793297 1.763842 12 H 2.809182 2.177871 4.153813 4.817667 4.610813 13 H 2.817278 2.180020 3.848349 4.582436 3.889311 14 H 2.170686 1.098034 4.618795 5.653280 4.471623 15 H 2.169820 1.098037 4.866796 5.836533 5.101252 16 H 1.098929 2.164112 6.411384 7.227670 6.632278 17 H 1.099120 2.164665 6.226546 7.081607 6.163200 18 H 2.182902 3.507529 8.174820 9.120513 8.153826 19 H 2.182486 2.821314 7.390736 8.380545 7.472709 20 H 2.182698 2.821382 7.229219 8.253435 7.055973 11 12 13 14 15 11 H 0.000000 12 H 4.457366 0.000000 13 H 4.412259 1.767877 0.000000 14 H 4.673461 3.072255 2.515744 0.000000 15 H 4.706367 2.515081 3.072585 1.760597 0.000000 16 H 6.589089 2.585644 3.137808 3.074625 2.520722 17 H 6.566852 3.128813 2.595844 2.523042 3.074472 18 H 8.262135 4.916774 4.925247 3.798989 3.798617 19 H 7.264581 4.458550 4.801825 3.153637 2.613695 20 H 7.243637 4.796216 4.463771 2.613849 3.154337 16 17 18 19 20 16 H 0.000000 17 H 1.756769 0.000000 18 H 2.502482 2.501934 0.000000 19 H 2.528036 3.082154 1.770656 0.000000 20 H 3.082417 2.528219 1.770684 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7992110 0.7070144 0.6570036 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.0621585098 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.35D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000191 -0.000998 -0.000316 Rot= 1.000000 0.000268 0.000035 0.000072 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.331258113 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002276795 0.005590551 -0.004971119 2 6 -0.003823754 -0.009494810 0.009993827 3 8 0.002448760 0.006337913 -0.010506088 4 6 -0.000902576 -0.002435786 0.005483781 5 6 0.000000606 0.000000280 -0.000000136 6 6 -0.000000246 0.000000144 0.000000329 7 6 -0.000000223 0.000000121 -0.000000268 8 6 0.000001859 0.000000982 -0.000000870 9 1 -0.000000636 -0.000001050 0.000000100 10 1 -0.000000544 0.000000397 0.000000468 11 1 -0.000000179 -0.000000488 -0.000000256 12 1 0.000000307 -0.000000360 0.000000379 13 1 -0.000000085 0.000000085 0.000000567 14 1 0.000000021 0.000000508 -0.000000093 15 1 0.000000219 -0.000000045 -0.000000500 16 1 0.000000001 -0.000000305 0.000000136 17 1 -0.000000367 0.000000282 0.000000456 18 1 -0.000000114 0.000000448 -0.000000022 19 1 0.000000087 0.000000313 -0.000000542 20 1 0.000000070 0.000000820 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.010506088 RMS 0.002766352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009258879 RMS 0.001231173 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-08 DEPred=-3.36D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.19D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00080 0.00118 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03947 0.04081 0.04142 0.04565 Eigenvalues --- 0.05070 0.05416 0.05483 0.05775 0.06119 Eigenvalues --- 0.06465 0.07302 0.08231 0.10581 0.10802 Eigenvalues --- 0.12616 0.13628 0.14030 0.14223 0.14369 Eigenvalues --- 0.14946 0.15556 0.16704 0.17298 0.19453 Eigenvalues --- 0.20605 0.21968 0.23680 0.25668 0.27284 Eigenvalues --- 0.29635 0.30147 0.32962 0.33904 0.34113 Eigenvalues --- 0.34320 0.34475 0.34612 0.34782 0.34831 Eigenvalues --- 0.34866 0.34988 0.35159 0.35540 0.35719 Eigenvalues --- 0.36862 0.43211 0.898571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37954868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48141 -0.32968 -0.15174 Iteration 1 RMS(Cart)= 0.00010274 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28783 0.00000 -0.00000 0.00000 0.00000 2.28783 R2 2.56367 -0.00000 0.00000 -0.00000 -0.00000 2.56367 R3 2.85578 -0.00000 0.00000 -0.00000 -0.00000 2.85578 R4 2.73266 0.00000 -0.00001 0.00001 0.00000 2.73266 R5 2.87380 -0.00000 0.00000 -0.00000 0.00000 2.87380 R6 2.07027 0.00000 0.00000 -0.00000 0.00000 2.07027 R7 2.07169 0.00000 -0.00000 0.00000 0.00000 2.07169 R8 2.89509 0.00000 -0.00000 0.00001 0.00000 2.89509 R9 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R10 2.07248 -0.00000 0.00000 -0.00000 -0.00000 2.07248 R11 2.07254 -0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.90001 0.00000 0.00000 -0.00000 0.00000 2.90001 R13 2.07667 -0.00000 -0.00000 0.00000 -0.00000 2.07667 R14 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 R15 2.07498 -0.00000 -0.00000 0.00000 -0.00000 2.07498 R16 2.07499 -0.00000 -0.00000 0.00000 -0.00000 2.07499 R17 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R18 2.07109 -0.00000 0.00000 -0.00000 0.00000 2.07109 R19 2.06799 0.00000 -0.00000 -0.00000 -0.00000 2.06799 A1 2.15767 -0.00017 0.00003 -0.00003 -0.00000 2.15767 A2 2.18883 0.00032 -0.00005 0.00005 0.00000 2.18883 A3 1.93476 0.00007 0.00002 -0.00002 0.00000 1.93477 A4 2.02524 -0.00000 0.00000 -0.00001 -0.00000 2.02524 A5 1.88132 -0.00000 0.00002 -0.00002 -0.00000 1.88131 A6 1.90759 0.00000 -0.00002 0.00002 0.00000 1.90759 A7 1.89741 0.00000 0.00000 -0.00000 0.00000 1.89741 A8 1.94896 -0.00000 -0.00001 0.00000 -0.00000 1.94895 A9 1.95118 0.00000 0.00000 -0.00000 0.00000 1.95118 A10 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A11 1.94197 -0.00000 0.00000 -0.00000 -0.00000 1.94197 A12 1.94024 -0.00000 0.00000 -0.00000 -0.00000 1.94024 A13 1.94050 0.00000 0.00000 -0.00000 0.00000 1.94050 A14 1.88034 0.00000 -0.00000 0.00000 0.00000 1.88035 A15 1.88034 -0.00000 -0.00000 0.00000 -0.00000 1.88034 A16 1.87756 0.00000 -0.00000 0.00000 0.00000 1.87756 A17 1.96849 0.00000 -0.00000 0.00000 0.00000 1.96849 A18 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A19 1.90980 0.00000 0.00000 -0.00000 0.00000 1.90980 A20 1.90950 -0.00000 -0.00000 0.00000 0.00000 1.90950 A21 1.91006 -0.00000 -0.00000 0.00000 -0.00000 1.91006 A22 1.85206 0.00000 0.00000 -0.00000 -0.00000 1.85206 A23 1.96030 -0.00000 -0.00000 0.00000 -0.00000 1.96030 A24 1.90263 0.00000 -0.00000 0.00000 0.00000 1.90263 A25 1.90021 0.00000 0.00000 -0.00000 0.00000 1.90022 A26 1.91939 0.00000 -0.00000 0.00000 -0.00000 1.91939 A27 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A28 1.86028 -0.00000 0.00000 -0.00000 -0.00000 1.86028 A29 1.91396 0.00000 -0.00001 0.00002 0.00000 1.91397 A30 1.91536 0.00000 -0.00000 -0.00001 -0.00001 1.91535 A31 1.92578 0.00000 0.00002 -0.00001 0.00002 1.92579 A32 1.91060 -0.00000 -0.00002 -0.00000 -0.00002 1.91057 A33 1.92537 -0.00000 0.00001 -0.00000 0.00000 1.92537 A34 1.87234 0.00000 0.00001 0.00000 0.00001 1.87235 D1 -0.43982 0.00926 0.00000 0.00000 -0.00000 -0.43982 D2 2.76517 0.00564 -0.00001 -0.00000 -0.00002 2.76515 D3 -0.14214 -0.00184 -0.00031 -0.00001 -0.00032 -0.14246 D4 1.95719 -0.00184 -0.00034 -0.00001 -0.00035 1.95684 D5 -2.26641 -0.00184 -0.00033 -0.00001 -0.00034 -2.26675 D6 2.93468 0.00184 -0.00030 0.00000 -0.00029 2.93438 D7 -1.24918 0.00184 -0.00033 0.00000 -0.00033 -1.24950 D8 0.81041 0.00184 -0.00031 -0.00000 -0.00031 0.81009 D9 -3.00074 -0.00000 0.00001 0.00000 0.00002 -3.00073 D10 1.16105 0.00000 0.00002 -0.00000 0.00002 1.16107 D11 -0.88264 -0.00000 0.00003 -0.00001 0.00002 -0.88263 D12 -3.14063 -0.00000 0.00001 -0.00001 0.00001 -3.14063 D13 1.01083 -0.00000 0.00002 -0.00001 0.00001 1.01083 D14 -1.01210 -0.00000 0.00002 -0.00001 0.00001 -1.01209 D15 -1.04516 0.00000 -0.00000 0.00001 0.00001 -1.04515 D16 3.10630 0.00000 0.00001 0.00000 0.00001 3.10631 D17 1.08337 0.00000 0.00000 0.00001 0.00001 1.08338 D18 1.05829 -0.00000 -0.00000 0.00001 0.00001 1.05829 D19 -1.07344 -0.00000 0.00001 0.00000 0.00001 -1.07343 D20 -3.09637 -0.00000 0.00000 0.00000 0.00001 -3.09636 D21 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D22 -1.01163 0.00000 -0.00000 0.00000 0.00000 -1.01163 D23 1.01106 0.00000 0.00000 -0.00000 0.00000 1.01106 D24 -1.04586 -0.00000 -0.00000 0.00000 0.00000 -1.04586 D25 1.08421 0.00000 -0.00000 0.00000 0.00000 1.08421 D26 3.10690 0.00000 0.00000 -0.00000 0.00000 3.10690 D27 1.04547 -0.00000 -0.00000 0.00000 0.00000 1.04547 D28 -3.10765 0.00000 -0.00000 0.00000 0.00000 -3.10765 D29 -1.08495 0.00000 0.00000 -0.00000 0.00000 -1.08495 D30 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D31 -1.02027 -0.00000 -0.00001 0.00001 0.00000 -1.02027 D32 1.02246 -0.00000 -0.00000 0.00000 0.00000 1.02246 D33 1.01021 -0.00000 -0.00000 0.00000 0.00000 1.01022 D34 3.13240 -0.00000 -0.00001 0.00001 0.00000 3.13240 D35 -1.10805 -0.00000 -0.00000 0.00001 0.00000 -1.10805 D36 -1.01217 0.00000 -0.00000 0.00000 0.00000 -1.01217 D37 1.11001 0.00000 -0.00001 0.00001 0.00000 1.11001 D38 -3.13044 0.00000 -0.00000 0.00001 0.00000 -3.13044 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-4.299042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2107 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3566 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5112 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4461 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5207 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0955 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0963 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.096 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0943 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6255 -DE/DX = -0.0002 ! ! A2 A(1,2,8) 125.4108 -DE/DX = 0.0003 ! ! A3 A(3,2,8) 110.8538 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 116.0379 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7914 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2968 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.7134 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.6669 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.7942 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.5255 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2665 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1675 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1824 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7358 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7358 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5762 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7863 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.452 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4234 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4063 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4383 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1152 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3171 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0124 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.8743 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9728 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9046 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5861 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.662 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7423 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.3389 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.4691 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.3154 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2771 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -25.1999 -DE/DX = 0.0093 ! ! D2 D(8,2,3,4) 158.4326 -DE/DX = 0.0056 ! ! D3 D(1,2,8,9) -8.1441 -DE/DX = -0.0018 ! ! D4 D(1,2,8,10) 112.1388 -DE/DX = -0.0018 ! ! D5 D(1,2,8,11) -129.8559 -DE/DX = -0.0018 ! ! D6 D(3,2,8,9) 168.1446 -DE/DX = 0.0018 ! ! D7 D(3,2,8,10) -71.5726 -DE/DX = 0.0018 ! ! D8 D(3,2,8,11) 46.4328 -DE/DX = 0.0018 ! ! D9 D(2,3,4,7) -171.93 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 66.5233 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -50.5717 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.945 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9161 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9891 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8834 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9777 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.0725 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.6354 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5035 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.4087 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9939 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9623 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9295 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9234 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1205 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0123 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9011 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.055 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1633 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9507 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4573 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5828 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.881 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.473 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.4869 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9933 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5987 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01377458 RMS(Int)= 0.00405491 Iteration 2 RMS(Cart)= 0.00016070 RMS(Int)= 0.00405332 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405332 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405332 Iteration 1 RMS(Cart)= 0.00521668 RMS(Int)= 0.00153606 Iteration 2 RMS(Cart)= 0.00197694 RMS(Int)= 0.00170731 Iteration 3 RMS(Cart)= 0.00074937 RMS(Int)= 0.00184816 Iteration 4 RMS(Cart)= 0.00028409 RMS(Int)= 0.00190978 Iteration 5 RMS(Cart)= 0.00010770 RMS(Int)= 0.00193418 Iteration 6 RMS(Cart)= 0.00004083 RMS(Int)= 0.00194357 Iteration 7 RMS(Cart)= 0.00001548 RMS(Int)= 0.00194715 Iteration 8 RMS(Cart)= 0.00000587 RMS(Int)= 0.00194851 Iteration 9 RMS(Cart)= 0.00000223 RMS(Int)= 0.00194903 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00194923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.273458 1.015663 2.472947 2 6 0 0.054104 0.137278 1.706791 3 8 0 1.299560 -0.399243 1.668759 4 6 0 2.358187 0.413723 2.225102 5 6 0 6.222355 -0.160003 2.142509 6 6 0 4.883394 0.515439 2.455611 7 6 0 3.681318 -0.265290 1.907383 8 6 0 -0.857062 -0.545776 0.713287 9 1 0 -1.889306 -0.243400 0.893895 10 1 0 -0.567932 -0.267209 -0.306531 11 1 0 -0.760091 -1.632902 0.793135 12 1 0 2.205716 0.517208 3.305043 13 1 0 2.299471 1.416449 1.785826 14 1 0 3.772734 -0.379080 0.819085 15 1 0 3.670423 -1.279219 2.328733 16 1 0 4.777802 0.632021 3.543234 17 1 0 4.880439 1.532172 2.038081 18 1 0 7.062281 0.417356 2.544481 19 1 0 6.269800 -1.165735 2.577298 20 1 0 6.372650 -0.259453 1.060665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210723 0.000000 3 O 2.263418 1.356636 0.000000 4 C 2.710962 2.377786 1.446071 0.000000 5 C 6.609612 6.190764 4.951323 3.907401 0.000000 6 C 5.181086 4.901610 3.781487 2.537745 1.532016 7 C 4.195349 3.654994 2.397427 1.520749 2.554064 8 C 2.423858 1.511237 2.363348 3.680224 7.232541 9 H 2.586428 2.140691 3.285356 4.499457 8.207621 10 H 3.075382 2.145694 2.721530 3.928740 7.219231 11 H 3.173874 2.152027 2.555542 3.995355 7.262562 12 H 2.662169 2.707063 2.082889 1.095549 4.235975 13 H 2.693090 2.585382 2.076117 1.096299 4.242810 14 H 4.588272 3.857831 2.615138 2.146244 2.792865 15 H 4.565247 3.933325 2.613603 2.144471 2.792791 16 H 5.177637 5.092212 4.083544 2.763995 2.162421 17 H 5.197937 5.034778 4.085273 2.765441 2.162198 18 H 7.360445 7.063619 5.885803 4.714925 1.095627 19 H 6.898087 6.410188 5.110405 4.233137 1.096717 20 H 6.913119 6.363875 5.111317 4.233792 1.096752 6 7 8 9 10 6 C 0.000000 7 C 1.534626 0.000000 8 C 6.092184 4.701216 0.000000 9 H 6.991727 5.662109 1.090677 0.000000 10 H 6.161080 4.791403 1.096004 1.785390 0.000000 11 H 6.263236 4.778915 1.094360 1.793319 1.763890 12 H 2.809180 2.177878 4.150632 4.812625 4.620811 13 H 2.817283 2.180028 3.868381 4.593092 3.928697 14 H 2.170702 1.098043 4.634004 5.664159 4.485633 15 H 2.169837 1.098046 4.862687 5.834575 5.092390 16 H 1.098938 2.164129 6.414632 7.227426 6.648772 17 H 1.099130 2.164681 6.244346 7.091633 6.198364 18 H 2.182903 3.507536 8.185162 9.126441 8.174169 19 H 2.182493 2.821316 7.392635 8.381859 7.475185 20 H 2.182708 2.821389 7.243714 8.263654 7.073963 11 12 13 14 15 11 H 0.000000 12 H 4.441697 0.000000 13 H 4.432257 1.767892 0.000000 14 H 4.703111 3.072273 2.515753 0.000000 15 H 4.702405 2.515094 3.072602 1.760612 0.000000 16 H 6.584922 2.585642 3.137823 3.074651 2.520742 17 H 6.586590 3.128815 2.595846 2.523063 3.074498 18 H 8.274072 4.916771 4.925251 3.799002 3.798632 19 H 7.267796 4.458552 4.801834 3.153645 2.613699 20 H 7.268695 4.796224 4.463775 2.613854 3.154353 16 17 18 19 20 16 H 0.000000 17 H 1.756784 0.000000 18 H 2.502484 2.501937 0.000000 19 H 2.528045 3.082171 1.770671 0.000000 20 H 3.082436 2.528232 1.770698 1.769774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8192960 0.7073718 0.6569087 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.1151083412 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.011633 -0.014056 -0.020158 Rot= 0.999984 0.005282 0.001028 0.001619 Ang= 0.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332126561 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001535402 0.004332734 -0.004118453 2 6 -0.001915037 -0.006824034 0.007840566 3 8 0.001496816 0.005317083 -0.009062599 4 6 -0.000886445 -0.002080575 0.004624892 5 6 -0.000000900 -0.000004068 0.000003289 6 6 -0.000014560 0.000013974 -0.000019582 7 6 -0.000056312 -0.000135670 0.000024539 8 6 -0.000016081 -0.000603223 0.000487127 9 1 0.000025766 -0.000017205 0.000036781 10 1 0.000058520 0.000095316 0.000145840 11 1 -0.000123398 -0.000023935 -0.000088896 12 1 -0.000092273 0.000010691 -0.000009062 13 1 -0.000071828 -0.000058684 0.000137039 14 1 0.000013447 0.000006034 0.000003492 15 1 0.000054951 -0.000019302 -0.000015603 16 1 0.000001710 0.000001716 0.000001126 17 1 -0.000009136 -0.000013757 0.000007884 18 1 -0.000001273 -0.000001346 -0.000001705 19 1 0.000002529 0.000002109 -0.000003205 20 1 -0.000001897 0.000002142 0.000006532 ------------------------------------------------------------------- Cartesian Forces: Max 0.009062599 RMS 0.002197242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007898576 RMS 0.001061646 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.00118 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03947 0.04080 0.04142 0.04565 Eigenvalues --- 0.05070 0.05416 0.05483 0.05775 0.06118 Eigenvalues --- 0.06465 0.07302 0.08231 0.10581 0.10802 Eigenvalues --- 0.12616 0.13622 0.14030 0.14223 0.14368 Eigenvalues --- 0.14945 0.15556 0.16703 0.17298 0.19455 Eigenvalues --- 0.20607 0.21976 0.23680 0.25676 0.27284 Eigenvalues --- 0.29635 0.30146 0.32963 0.33906 0.34115 Eigenvalues --- 0.34326 0.34476 0.34612 0.34782 0.34831 Eigenvalues --- 0.34866 0.34988 0.35159 0.35544 0.35726 Eigenvalues --- 0.36863 0.43219 0.898571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.77433834D-05 EMin= 8.01412336D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00672533 RMS(Int)= 0.00002744 Iteration 2 RMS(Cart)= 0.00004338 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28794 0.00012 0.00000 0.00039 0.00039 2.28832 R2 2.56367 -0.00068 0.00000 -0.00197 -0.00197 2.56171 R3 2.85582 -0.00010 0.00000 0.00013 0.00013 2.85596 R4 2.73268 -0.00023 0.00000 -0.00017 -0.00017 2.73251 R5 2.87380 0.00006 0.00000 0.00006 0.00006 2.87386 R6 2.07029 0.00000 0.00000 0.00005 0.00005 2.07034 R7 2.07170 -0.00010 0.00000 -0.00038 -0.00038 2.07132 R8 2.89509 -0.00000 0.00000 0.00000 0.00000 2.89509 R9 2.07043 -0.00000 0.00000 -0.00001 -0.00001 2.07042 R10 2.07250 -0.00000 0.00000 -0.00001 -0.00001 2.07249 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.90002 -0.00002 0.00000 -0.00000 -0.00000 2.90002 R13 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 R14 2.07705 -0.00002 0.00000 -0.00005 -0.00005 2.07700 R15 2.07500 -0.00000 0.00000 0.00001 0.00001 2.07501 R16 2.07501 0.00001 0.00000 -0.00000 -0.00000 2.07501 R17 2.06108 -0.00002 0.00000 -0.00003 -0.00003 2.06105 R18 2.07115 -0.00010 0.00000 -0.00014 -0.00014 2.07101 R19 2.06804 0.00001 0.00000 -0.00016 -0.00016 2.06788 A1 2.15680 0.00020 0.00000 0.00089 0.00086 2.15766 A2 2.19052 0.00007 0.00000 -0.00087 -0.00090 2.18961 A3 1.93514 -0.00018 0.00000 -0.00057 -0.00061 1.93453 A4 2.02523 -0.00028 0.00000 -0.00067 -0.00067 2.02456 A5 1.88131 -0.00008 0.00000 -0.00008 -0.00008 1.88123 A6 1.90759 -0.00005 0.00000 -0.00116 -0.00116 1.90643 A7 1.89741 0.00001 0.00000 0.00035 0.00035 1.89776 A8 1.94895 0.00007 0.00000 0.00042 0.00042 1.94937 A9 1.95118 0.00012 0.00000 0.00113 0.00113 1.95230 A10 1.87667 -0.00008 0.00000 -0.00069 -0.00069 1.87598 A11 1.94196 0.00000 0.00000 0.00001 0.00001 1.94197 A12 1.94024 0.00000 0.00000 0.00002 0.00002 1.94026 A13 1.94050 -0.00000 0.00000 -0.00001 -0.00001 1.94049 A14 1.88035 -0.00000 0.00000 -0.00000 -0.00000 1.88034 A15 1.88035 0.00000 0.00000 -0.00001 -0.00001 1.88034 A16 1.87756 -0.00000 0.00000 -0.00001 -0.00001 1.87755 A17 1.96849 0.00000 0.00000 0.00006 0.00006 1.96854 A18 1.91030 -0.00000 0.00000 -0.00002 -0.00002 1.91028 A19 1.90980 0.00001 0.00000 0.00006 0.00006 1.90986 A20 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A21 1.91006 -0.00001 0.00000 -0.00007 -0.00007 1.90999 A22 1.85206 -0.00000 0.00000 -0.00002 -0.00002 1.85204 A23 1.96030 -0.00006 0.00000 -0.00022 -0.00022 1.96008 A24 1.90263 0.00001 0.00000 0.00005 0.00005 1.90267 A25 1.90021 0.00006 0.00000 0.00052 0.00052 1.90073 A26 1.91939 0.00001 0.00000 -0.00021 -0.00021 1.91918 A27 1.91820 -0.00001 0.00000 -0.00009 -0.00009 1.91811 A28 1.86028 -0.00001 0.00000 -0.00003 -0.00003 1.86024 A29 1.91395 -0.00006 0.00000 -0.00081 -0.00081 1.91314 A30 1.91535 -0.00026 0.00000 -0.00007 -0.00007 1.91528 A31 1.92581 0.00028 0.00000 0.00094 0.00094 1.92675 A32 1.91059 0.00008 0.00000 -0.00048 -0.00048 1.91011 A33 1.92536 -0.00008 0.00000 -0.00013 -0.00013 1.92523 A34 1.87235 0.00003 0.00000 0.00057 0.00057 1.87292 D1 -0.37699 0.00790 0.00000 0.00000 0.00000 -0.37699 D2 2.80347 0.00547 0.00000 0.01479 0.01480 2.81828 D3 -0.15494 -0.00121 0.00000 0.00616 0.00616 -0.14879 D4 1.94436 -0.00131 0.00000 0.00503 0.00502 1.94938 D5 -2.27922 -0.00126 0.00000 0.00625 0.00625 -2.27298 D6 2.94686 0.00128 0.00000 -0.00893 -0.00893 2.93794 D7 -1.23702 0.00118 0.00000 -0.01006 -0.01006 -1.24708 D8 0.82258 0.00123 0.00000 -0.00884 -0.00884 0.81375 D9 -3.00073 -0.00004 0.00000 -0.00252 -0.00252 -3.00325 D10 1.16107 -0.00004 0.00000 -0.00229 -0.00229 1.15878 D11 -0.88263 0.00008 0.00000 -0.00101 -0.00101 -0.88364 D12 -3.14063 0.00004 0.00000 0.00068 0.00068 -3.13995 D13 1.01083 0.00005 0.00000 0.00105 0.00105 1.01188 D14 -1.01209 0.00003 0.00000 0.00078 0.00078 -1.01132 D15 -1.04515 -0.00004 0.00000 -0.00055 -0.00055 -1.04571 D16 3.10631 -0.00002 0.00000 -0.00018 -0.00018 3.10612 D17 1.08338 -0.00005 0.00000 -0.00045 -0.00045 1.08293 D18 1.05829 -0.00001 0.00000 -0.00037 -0.00037 1.05792 D19 -1.07343 0.00001 0.00000 0.00000 0.00000 -1.07343 D20 -3.09636 -0.00001 0.00000 -0.00027 -0.00027 -3.09663 D21 3.14149 -0.00000 0.00000 0.00005 0.00005 3.14153 D22 -1.01163 -0.00000 0.00000 0.00007 0.00007 -1.01156 D23 1.01106 0.00000 0.00000 0.00006 0.00006 1.01112 D24 -1.04586 -0.00000 0.00000 0.00006 0.00006 -1.04580 D25 1.08421 0.00000 0.00000 0.00008 0.00008 1.08429 D26 3.10690 0.00000 0.00000 0.00007 0.00007 3.10698 D27 1.04547 -0.00000 0.00000 0.00006 0.00006 1.04553 D28 -3.10765 0.00000 0.00000 0.00008 0.00008 -3.10756 D29 -1.08495 0.00000 0.00000 0.00007 0.00007 -1.08488 D30 3.14073 0.00001 0.00000 0.00020 0.00020 3.14093 D31 -1.02027 -0.00000 0.00000 -0.00004 -0.00004 -1.02031 D32 1.02247 -0.00002 0.00000 -0.00025 -0.00025 1.02221 D33 1.01022 0.00002 0.00000 0.00018 0.00018 1.01040 D34 3.13240 0.00000 0.00000 -0.00005 -0.00005 3.13235 D35 -1.10805 -0.00002 0.00000 -0.00027 -0.00027 -1.10831 D36 -1.01217 0.00002 0.00000 0.00026 0.00026 -1.01192 D37 1.11001 0.00000 0.00000 0.00002 0.00002 1.11003 D38 -3.13044 -0.00001 0.00000 -0.00019 -0.00019 -3.13063 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.025885 0.001800 NO RMS Displacement 0.006730 0.001200 NO Predicted change in Energy=-1.396869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.271426 1.018633 2.469181 2 6 0 0.056837 0.143321 1.699493 3 8 0 1.300928 -0.393610 1.659695 4 6 0 2.359214 0.416620 2.220432 5 6 0 6.222821 -0.161532 2.145621 6 6 0 4.883800 0.514317 2.457601 7 6 0 3.682213 -0.263230 1.903813 8 6 0 -0.859226 -0.548921 0.716802 9 1 0 -1.891285 -0.251407 0.906224 10 1 0 -0.581630 -0.271655 -0.306490 11 1 0 -0.755899 -1.635183 0.799214 12 1 0 2.203562 0.516593 3.300278 13 1 0 2.301996 1.420915 1.785067 14 1 0 3.776377 -0.373372 0.815369 15 1 0 3.669366 -1.278600 2.321622 16 1 0 4.775633 0.627424 3.545342 17 1 0 4.882919 1.532408 2.043457 18 1 0 7.062352 0.413550 2.551642 19 1 0 6.268092 -1.168771 2.577131 20 1 0 6.375738 -0.257502 1.063839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210928 0.000000 3 O 2.263182 1.355596 0.000000 4 C 2.710085 2.376343 1.445983 0.000000 5 C 6.608533 6.189613 4.951263 3.907341 0.000000 6 C 5.179848 4.900198 3.781264 2.537584 1.532018 7 C 4.194529 3.653817 2.397313 1.520780 2.554115 8 C 2.423544 1.511308 2.362083 3.681240 7.235121 9 H 2.584526 2.140155 3.283011 4.498904 8.208708 10 H 3.076591 2.145650 2.724845 3.937971 7.233638 11 H 3.172733 2.152700 2.551954 3.991702 7.258580 12 H 2.658633 2.703751 2.082001 1.095577 4.236452 13 H 2.693017 2.584629 2.076140 1.096095 4.243466 14 H 4.588842 3.857929 2.615557 2.146308 2.792764 15 H 4.563868 3.931827 2.613590 2.144880 2.792660 16 H 5.175323 5.090044 4.083105 2.763857 2.162411 17 H 5.197353 5.033780 4.085031 2.765030 2.162222 18 H 7.359159 7.062324 5.885667 4.714787 1.095621 19 H 6.896497 6.408706 5.110310 4.233205 1.096713 20 H 6.912908 6.363429 5.111484 4.233747 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534625 0.000000 8 C 6.094523 4.702688 0.000000 9 H 6.992487 5.662084 1.090661 0.000000 10 H 6.174858 4.802693 1.095930 1.785016 0.000000 11 H 6.259137 4.774853 1.094273 1.793151 1.764132 12 H 2.809588 2.178221 4.146123 4.805110 4.624651 13 H 2.817789 2.180698 3.874890 4.599199 3.943945 14 H 2.170554 1.098047 4.639973 5.669702 4.501237 15 H 2.169768 1.098046 4.859632 5.829178 5.098222 16 H 1.098941 2.164128 6.413740 7.223924 6.659220 17 H 1.099101 2.164604 6.250134 7.096840 6.215962 18 H 2.182908 3.507571 8.188064 9.127824 8.189559 19 H 2.182507 2.821370 7.392137 8.379075 7.485904 20 H 2.182695 2.821466 7.249142 8.268528 7.091048 11 12 13 14 15 11 H 0.000000 12 H 4.432140 0.000000 13 H 4.434226 1.767301 0.000000 14 H 4.704673 3.072548 2.516660 0.000000 15 H 4.693383 2.515764 3.073268 1.760592 0.000000 16 H 6.577115 2.586096 3.138005 3.074549 2.520763 17 H 6.586200 3.128967 2.596221 2.522822 3.074386 18 H 8.270027 4.917206 4.925790 3.798884 3.798505 19 H 7.260507 4.459125 4.802474 3.153586 2.613565 20 H 7.268306 4.796659 4.464597 2.613779 3.154221 16 17 18 19 20 16 H 0.000000 17 H 1.756748 0.000000 18 H 2.502452 2.502003 0.000000 19 H 2.528079 3.082187 1.770661 0.000000 20 H 3.082415 2.528227 1.770679 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8315507 0.7073556 0.6567896 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.1475371828 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.002797 0.001442 -0.005528 Rot= 1.000000 0.000438 0.000232 0.000239 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.332140469 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001868812 0.004757392 -0.004635634 2 6 -0.003185609 -0.008177396 0.009159316 3 8 0.002158497 0.005658568 -0.009312155 4 6 -0.000815758 -0.002258302 0.004784018 5 6 -0.000005880 0.000002342 0.000000372 6 6 0.000002868 -0.000000123 -0.000000622 7 6 -0.000003987 -0.000001138 -0.000005136 8 6 -0.000025307 0.000011203 0.000012508 9 1 0.000002342 0.000001951 -0.000000586 10 1 0.000000900 -0.000001255 -0.000003665 11 1 0.000002188 0.000001025 -0.000002533 12 1 -0.000005094 0.000002020 -0.000001307 13 1 0.000004067 0.000003097 0.000005034 14 1 0.000000801 0.000000053 -0.000000252 15 1 -0.000000032 -0.000000812 -0.000000110 16 1 0.000000184 0.000000072 0.000000204 17 1 -0.000000274 0.000000641 0.000000601 18 1 0.000000641 0.000000343 0.000000183 19 1 0.000001062 -0.000000494 -0.000000201 20 1 -0.000000422 0.000000812 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.009312155 RMS 0.002451440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008169518 RMS 0.001086564 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-05 DEPred=-1.40D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 6.5430D-01 7.4016D-02 Trust test= 9.96D-01 RLast= 2.47D-02 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00118 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03948 0.04100 0.04142 0.04565 Eigenvalues --- 0.05067 0.05416 0.05483 0.05777 0.06112 Eigenvalues --- 0.06464 0.07301 0.08231 0.10577 0.10804 Eigenvalues --- 0.12614 0.13618 0.14030 0.14223 0.14365 Eigenvalues --- 0.14953 0.15561 0.16704 0.17297 0.19449 Eigenvalues --- 0.20604 0.21977 0.23680 0.25676 0.27285 Eigenvalues --- 0.29634 0.30147 0.32960 0.33905 0.34114 Eigenvalues --- 0.34324 0.34474 0.34612 0.34782 0.34831 Eigenvalues --- 0.34866 0.34988 0.35159 0.35543 0.35720 Eigenvalues --- 0.36876 0.43292 0.898581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.53173482D-08 EMin= 8.01505594D-04 Quartic linear search produced a step of -0.00156. Iteration 1 RMS(Cart)= 0.00018542 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28832 -0.00001 -0.00000 -0.00001 -0.00001 2.28831 R2 2.56171 0.00001 0.00000 -0.00004 -0.00004 2.56167 R3 2.85596 0.00000 -0.00000 0.00003 0.00003 2.85599 R4 2.73251 -0.00001 0.00000 -0.00004 -0.00004 2.73248 R5 2.87386 -0.00000 -0.00000 -0.00001 -0.00001 2.87384 R6 2.07034 -0.00000 -0.00000 -0.00000 -0.00000 2.07034 R7 2.07132 0.00000 0.00000 0.00001 0.00001 2.07133 R8 2.89509 -0.00000 -0.00000 -0.00002 -0.00002 2.89508 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07249 0.00000 0.00000 0.00000 0.00000 2.07249 R11 2.07254 -0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.90002 -0.00000 0.00000 0.00000 0.00000 2.90002 R13 2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 R14 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 R15 2.07501 0.00000 -0.00000 -0.00000 -0.00000 2.07501 R16 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 R17 2.06105 -0.00000 0.00000 -0.00001 -0.00001 2.06104 R18 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 R19 2.06788 -0.00000 0.00000 0.00001 0.00001 2.06788 A1 2.15766 -0.00008 -0.00000 0.00018 0.00018 2.15784 A2 2.18961 0.00018 0.00000 -0.00028 -0.00028 2.18933 A3 1.93453 0.00006 0.00000 0.00010 0.00010 1.93463 A4 2.02456 0.00002 0.00000 0.00011 0.00011 2.02468 A5 1.88123 -0.00001 0.00000 -0.00005 -0.00005 1.88118 A6 1.90643 -0.00000 0.00000 -0.00001 -0.00001 1.90642 A7 1.89776 0.00001 -0.00000 0.00006 0.00006 1.89782 A8 1.94937 0.00001 -0.00000 0.00006 0.00006 1.94943 A9 1.95230 -0.00000 -0.00000 -0.00001 -0.00001 1.95229 A10 1.87598 -0.00000 0.00000 -0.00004 -0.00004 1.87594 A11 1.94197 0.00000 -0.00000 0.00001 0.00001 1.94198 A12 1.94026 0.00000 -0.00000 0.00001 0.00001 1.94027 A13 1.94049 -0.00000 0.00000 -0.00001 -0.00001 1.94048 A14 1.88034 -0.00000 0.00000 -0.00001 -0.00001 1.88034 A15 1.88034 0.00000 0.00000 -0.00000 -0.00000 1.88033 A16 1.87755 -0.00000 0.00000 -0.00000 -0.00000 1.87755 A17 1.96854 -0.00000 -0.00000 -0.00002 -0.00002 1.96853 A18 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A19 1.90986 0.00000 -0.00000 0.00000 0.00000 1.90986 A20 1.90950 0.00000 0.00000 0.00001 0.00001 1.90950 A21 1.90999 0.00000 0.00000 0.00001 0.00001 1.90999 A22 1.85204 -0.00000 0.00000 -0.00000 -0.00000 1.85203 A23 1.96008 -0.00000 0.00000 0.00000 0.00000 1.96008 A24 1.90267 0.00000 -0.00000 0.00000 0.00000 1.90268 A25 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A26 1.91918 0.00000 0.00000 0.00000 0.00000 1.91919 A27 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A28 1.86024 -0.00000 0.00000 -0.00000 -0.00000 1.86024 A29 1.91314 -0.00000 0.00000 -0.00006 -0.00006 1.91308 A30 1.91528 0.00000 0.00000 0.00004 0.00004 1.91532 A31 1.92675 0.00000 -0.00000 0.00002 0.00002 1.92677 A32 1.91011 -0.00000 0.00000 0.00004 0.00004 1.91015 A33 1.92523 0.00000 0.00000 0.00001 0.00001 1.92524 A34 1.87292 -0.00000 -0.00000 -0.00006 -0.00006 1.87286 D1 -0.37699 0.00817 -0.00000 0.00000 0.00000 -0.37699 D2 2.81828 0.00498 -0.00002 0.00001 -0.00001 2.81826 D3 -0.14879 -0.00162 -0.00001 0.00055 0.00054 -0.14825 D4 1.94938 -0.00162 -0.00001 0.00058 0.00057 1.94995 D5 -2.27298 -0.00163 -0.00001 0.00055 0.00054 -2.27243 D6 2.93794 0.00163 0.00001 0.00055 0.00057 2.93850 D7 -1.24708 0.00163 0.00002 0.00059 0.00061 -1.24647 D8 0.81375 0.00162 0.00001 0.00056 0.00058 0.81432 D9 -3.00325 0.00000 0.00000 -0.00011 -0.00011 -3.00336 D10 1.15878 -0.00000 0.00000 -0.00014 -0.00014 1.15864 D11 -0.88364 -0.00000 0.00000 -0.00012 -0.00012 -0.88375 D12 -3.13995 0.00000 -0.00000 -0.00001 -0.00001 -3.13996 D13 1.01188 0.00000 -0.00000 -0.00001 -0.00001 1.01187 D14 -1.01132 0.00000 -0.00000 -0.00001 -0.00001 -1.01132 D15 -1.04571 -0.00000 0.00000 -0.00002 -0.00002 -1.04573 D16 3.10612 -0.00000 0.00000 -0.00002 -0.00002 3.10610 D17 1.08293 -0.00000 0.00000 -0.00002 -0.00002 1.08291 D18 1.05792 -0.00000 0.00000 -0.00004 -0.00004 1.05788 D19 -1.07343 -0.00000 -0.00000 -0.00005 -0.00005 -1.07348 D20 -3.09663 -0.00000 0.00000 -0.00004 -0.00004 -3.09667 D21 3.14153 -0.00000 -0.00000 -0.00003 -0.00003 3.14151 D22 -1.01156 -0.00000 -0.00000 -0.00003 -0.00003 -1.01159 D23 1.01112 0.00000 -0.00000 -0.00002 -0.00002 1.01110 D24 -1.04580 -0.00000 -0.00000 -0.00002 -0.00002 -1.04582 D25 1.08429 -0.00000 -0.00000 -0.00002 -0.00002 1.08427 D26 3.10698 0.00000 -0.00000 -0.00002 -0.00002 3.10695 D27 1.04553 -0.00000 -0.00000 -0.00003 -0.00003 1.04551 D28 -3.10756 -0.00000 -0.00000 -0.00003 -0.00003 -3.10759 D29 -1.08488 0.00000 -0.00000 -0.00002 -0.00002 -1.08490 D30 3.14093 -0.00000 -0.00000 0.00001 0.00001 3.14094 D31 -1.02031 0.00000 0.00000 0.00001 0.00001 -1.02030 D32 1.02221 0.00000 0.00000 0.00001 0.00001 1.02222 D33 1.01040 -0.00000 -0.00000 0.00001 0.00001 1.01041 D34 3.13235 0.00000 0.00000 0.00001 0.00001 3.13236 D35 -1.10831 0.00000 0.00000 0.00001 0.00001 -1.10830 D36 -1.01192 -0.00000 -0.00000 0.00000 0.00000 -1.01191 D37 1.11003 -0.00000 -0.00000 0.00001 0.00001 1.11004 D38 -3.13063 -0.00000 0.00000 0.00001 0.00001 -3.13063 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.608412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3556 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5113 -DE/DX = 0.0 ! ! R4 R(3,4) 1.446 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0961 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0989 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.098 -DE/DX = 0.0 ! ! R16 R(7,15) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0943 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6249 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.4557 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 110.8406 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 115.999 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7864 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.2306 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.7336 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.6907 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8587 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4857 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2666 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1686 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1818 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7358 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7354 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5759 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7893 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4509 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4268 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4063 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4341 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1138 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.3042 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0152 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9041 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9612 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.8995 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5842 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.6149 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7375 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.3946 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.4412 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.3075 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3103 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -21.6001 -DE/DX = 0.0082 ! ! D2 D(8,2,3,4) 161.4753 -DE/DX = 0.005 ! ! D3 D(1,2,8,9) -8.5248 -DE/DX = -0.0016 ! ! D4 D(1,2,8,10) 111.6913 -DE/DX = -0.0016 ! ! D5 D(1,2,8,11) -130.2319 -DE/DX = -0.0016 ! ! D6 D(3,2,8,9) 168.3314 -DE/DX = 0.0016 ! ! D7 D(3,2,8,10) -71.4525 -DE/DX = 0.0016 ! ! D8 D(3,2,8,11) 46.6243 -DE/DX = 0.0016 ! ! D9 D(2,3,4,7) -172.0735 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 66.3932 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -50.6286 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9059 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9766 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9442 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9147 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9678 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.047 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.6146 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5029 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.4237 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9966 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9583 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.933 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9198 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1253 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0166 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9046 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0503 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.159 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9621 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4594 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5685 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8918 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4704 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5018 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9785 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.6001 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01375425 RMS(Int)= 0.00405578 Iteration 2 RMS(Cart)= 0.00016085 RMS(Int)= 0.00405421 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405421 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405421 Iteration 1 RMS(Cart)= 0.00521025 RMS(Int)= 0.00153672 Iteration 2 RMS(Cart)= 0.00197495 RMS(Int)= 0.00170805 Iteration 3 RMS(Cart)= 0.00074875 RMS(Int)= 0.00184900 Iteration 4 RMS(Cart)= 0.00028389 RMS(Int)= 0.00191067 Iteration 5 RMS(Cart)= 0.00010764 RMS(Int)= 0.00193510 Iteration 6 RMS(Cart)= 0.00004082 RMS(Int)= 0.00194450 Iteration 7 RMS(Cart)= 0.00001548 RMS(Int)= 0.00194808 Iteration 8 RMS(Cart)= 0.00000587 RMS(Int)= 0.00194945 Iteration 9 RMS(Cart)= 0.00000223 RMS(Int)= 0.00194996 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00195016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253527 1.057782 2.425549 2 6 0 0.059831 0.151837 1.685594 3 8 0 1.304108 -0.384267 1.641331 4 6 0 2.360450 0.416696 2.218767 5 6 0 6.224240 -0.160568 2.147760 6 6 0 4.884214 0.510286 2.466105 7 6 0 3.684484 -0.258067 1.895683 8 6 0 -0.867199 -0.559603 0.727134 9 1 0 -1.895869 -0.249396 0.914603 10 1 0 -0.593772 -0.311924 -0.304869 11 1 0 -0.771342 -1.644047 0.837990 12 1 0 2.201054 0.499177 3.299553 13 1 0 2.304799 1.427950 1.799573 14 1 0 3.782358 -0.350563 0.805916 15 1 0 3.670158 -1.280084 2.296937 16 1 0 4.772350 0.605752 3.555171 17 1 0 4.884800 1.534967 2.068521 18 1 0 7.062430 0.407772 2.565884 19 1 0 6.268000 -1.174680 2.563051 20 1 0 6.380814 -0.239021 1.065080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210976 0.000000 3 O 2.262903 1.355578 0.000000 4 C 2.699375 2.376399 1.445972 0.000000 5 C 6.597197 6.189599 4.951183 3.907320 0.000000 6 C 5.166989 4.900240 3.781222 2.537582 1.532011 7 C 4.185708 3.653802 2.397252 1.520775 2.554096 8 C 2.424282 1.511349 2.362429 3.687255 7.243336 9 H 2.586303 2.140135 3.284231 4.501197 8.213692 10 H 3.073604 2.145743 2.719351 3.953106 7.247315 11 H 3.176217 2.152784 2.557321 3.995163 7.270101 12 H 2.664749 2.703765 2.081991 1.095586 4.236498 13 H 2.659681 2.584828 2.076188 1.096108 4.243423 14 H 4.571106 3.857907 2.615488 2.146312 2.792746 15 H 4.569186 3.931743 2.613523 2.144880 2.792652 16 H 5.171055 5.090107 4.083091 2.763870 2.162415 17 H 5.172772 5.033886 4.085010 2.765040 2.162226 18 H 7.346117 7.062352 5.885610 4.714784 1.095628 19 H 6.894426 6.408661 5.110240 4.233197 1.096724 20 H 6.895437 6.363382 5.111371 4.233709 1.096752 6 7 8 9 10 6 C 0.000000 7 C 1.534633 0.000000 8 C 6.103068 4.708954 0.000000 9 H 6.996700 5.665946 1.090659 0.000000 10 H 6.193759 4.811321 1.095963 1.785071 0.000000 11 H 6.267154 4.784772 1.094302 1.793177 1.764145 12 H 2.809645 2.178264 4.141562 4.799284 4.632579 13 H 2.817757 2.180693 3.893849 4.608934 3.982154 14 H 2.170571 1.098057 4.654920 5.680168 4.515069 15 H 2.169787 1.098057 4.854996 5.826991 5.088008 16 H 1.098951 2.164148 6.415634 7.222813 6.673627 17 H 1.099111 2.164625 6.266740 7.105839 6.249699 18 H 2.182909 3.507567 8.197306 9.132893 8.208326 19 H 2.182515 2.821367 7.393239 8.379874 7.486870 20 H 2.182692 2.821429 7.262966 8.278058 7.108230 11 12 13 14 15 11 H 0.000000 12 H 4.414503 0.000000 13 H 4.452465 1.767292 0.000000 14 H 4.733953 3.072590 2.516673 0.000000 15 H 4.689128 2.515806 3.073276 1.760608 0.000000 16 H 6.570935 2.586167 3.137983 3.074578 2.520786 17 H 6.603959 3.129024 2.596187 2.522851 3.074417 18 H 8.280312 4.917276 4.925754 3.798873 3.798513 19 H 7.262815 4.459180 4.802452 3.153587 2.613562 20 H 7.292394 4.796686 4.464546 2.613730 3.154194 16 17 18 19 20 16 H 0.000000 17 H 1.756762 0.000000 18 H 2.502470 2.502002 0.000000 19 H 2.528085 3.082206 1.770672 0.000000 20 H 3.082427 2.528238 1.770693 1.769774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8509588 0.7076135 0.6566918 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.1918761671 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.011449 -0.014401 -0.020515 Rot= 0.999984 0.005317 0.001052 0.001608 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.332893609 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001222157 0.003503951 -0.003614863 2 6 -0.001494993 -0.005540361 0.006739553 3 8 0.001263117 0.004580116 -0.007686869 4 6 -0.000773040 -0.001828599 0.003843042 5 6 -0.000000305 -0.000004279 0.000004396 6 6 -0.000011243 0.000014096 -0.000020665 7 6 -0.000047328 -0.000129002 0.000038616 8 6 -0.000022381 -0.000571915 0.000487760 9 1 0.000022785 -0.000012559 0.000028636 10 1 0.000060530 0.000094894 0.000133475 11 1 -0.000119894 -0.000024154 -0.000083327 12 1 -0.000103143 0.000001228 0.000006891 13 1 -0.000047472 -0.000065067 0.000123333 14 1 0.000007126 0.000009807 0.000005574 15 1 0.000052734 -0.000018562 -0.000016022 16 1 0.000002528 0.000001530 0.000002059 17 1 -0.000009756 -0.000014351 0.000006906 18 1 -0.000001466 -0.000001320 -0.000001946 19 1 0.000002277 0.000002369 -0.000003025 20 1 -0.000002235 0.000002176 0.000006477 ------------------------------------------------------------------- Cartesian Forces: Max 0.007686869 RMS 0.001854000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006704655 RMS 0.000902744 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.00118 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03948 0.04100 0.04142 0.04565 Eigenvalues --- 0.05067 0.05416 0.05483 0.05777 0.06112 Eigenvalues --- 0.06464 0.07301 0.08231 0.10577 0.10804 Eigenvalues --- 0.12614 0.13612 0.14030 0.14223 0.14364 Eigenvalues --- 0.14952 0.15561 0.16704 0.17297 0.19451 Eigenvalues --- 0.20605 0.21984 0.23680 0.25683 0.27285 Eigenvalues --- 0.29635 0.30147 0.32961 0.33908 0.34116 Eigenvalues --- 0.34328 0.34475 0.34612 0.34782 0.34830 Eigenvalues --- 0.34866 0.34989 0.35159 0.35546 0.35726 Eigenvalues --- 0.36877 0.43300 0.898581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60104822D-05 EMin= 8.01593996D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01069923 RMS(Int)= 0.00006414 Iteration 2 RMS(Cart)= 0.00013924 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000612 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28841 0.00010 0.00000 0.00030 0.00030 2.28872 R2 2.56167 -0.00058 0.00000 -0.00156 -0.00156 2.56011 R3 2.85604 -0.00008 0.00000 0.00013 0.00013 2.85616 R4 2.73249 -0.00021 0.00000 -0.00026 -0.00026 2.73223 R5 2.87385 0.00005 0.00000 0.00002 0.00002 2.87387 R6 2.07036 0.00002 0.00000 -0.00003 -0.00003 2.07033 R7 2.07134 -0.00010 0.00000 -0.00024 -0.00024 2.07111 R8 2.89508 -0.00000 0.00000 0.00000 0.00000 2.89508 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07251 -0.00000 0.00000 -0.00001 -0.00001 2.07250 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.90004 -0.00002 0.00000 -0.00001 -0.00001 2.90003 R13 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R14 2.07702 -0.00002 0.00000 -0.00005 -0.00005 2.07697 R15 2.07503 -0.00001 0.00000 0.00000 0.00000 2.07503 R16 2.07503 0.00001 0.00000 -0.00000 -0.00000 2.07502 R17 2.06105 -0.00002 0.00000 -0.00004 -0.00004 2.06100 R18 2.07107 -0.00009 0.00000 -0.00015 -0.00015 2.07092 R19 2.06793 0.00000 0.00000 -0.00012 -0.00012 2.06781 A1 2.15716 0.00017 0.00000 0.00084 0.00081 2.15797 A2 2.19069 0.00004 0.00000 -0.00072 -0.00075 2.18994 A3 1.93493 -0.00015 0.00000 -0.00053 -0.00056 1.93438 A4 2.02467 -0.00024 0.00000 -0.00053 -0.00053 2.02414 A5 1.88117 -0.00005 0.00000 0.00001 0.00001 1.88118 A6 1.90643 -0.00007 0.00000 -0.00114 -0.00114 1.90528 A7 1.89783 0.00002 0.00000 0.00016 0.00016 1.89799 A8 1.94943 0.00006 0.00000 0.00062 0.00062 1.95005 A9 1.95229 0.00010 0.00000 0.00061 0.00061 1.95290 A10 1.87594 -0.00007 0.00000 -0.00031 -0.00031 1.87563 A11 1.94197 0.00000 0.00000 0.00001 0.00001 1.94199 A12 1.94027 0.00000 0.00000 0.00002 0.00002 1.94029 A13 1.94048 -0.00000 0.00000 -0.00002 -0.00002 1.94046 A14 1.88034 -0.00000 0.00000 -0.00001 -0.00001 1.88033 A15 1.88034 0.00000 0.00000 -0.00000 -0.00000 1.88033 A16 1.87755 -0.00000 0.00000 -0.00000 -0.00000 1.87755 A17 1.96852 0.00000 0.00000 0.00005 0.00005 1.96857 A18 1.91028 -0.00000 0.00000 -0.00001 -0.00001 1.91027 A19 1.90986 0.00001 0.00000 0.00004 0.00004 1.90990 A20 1.90951 0.00000 0.00000 0.00000 0.00000 1.90951 A21 1.90999 -0.00001 0.00000 -0.00007 -0.00007 1.90992 A22 1.85203 -0.00000 0.00000 -0.00002 -0.00002 1.85202 A23 1.96007 -0.00005 0.00000 -0.00019 -0.00019 1.95989 A24 1.90268 0.00001 0.00000 0.00005 0.00005 1.90273 A25 1.90073 0.00006 0.00000 0.00042 0.00042 1.90115 A26 1.91919 0.00001 0.00000 -0.00022 -0.00022 1.91897 A27 1.91811 -0.00001 0.00000 -0.00005 -0.00005 1.91807 A28 1.86024 -0.00001 0.00000 -0.00001 -0.00001 1.86023 A29 1.91306 -0.00005 0.00000 -0.00074 -0.00074 1.91233 A30 1.91533 -0.00025 0.00000 0.00004 0.00004 1.91536 A31 1.92678 0.00027 0.00000 0.00071 0.00071 1.92750 A32 1.91016 0.00007 0.00000 -0.00024 -0.00024 1.90992 A33 1.92524 -0.00008 0.00000 -0.00019 -0.00019 1.92505 A34 1.87286 0.00003 0.00000 0.00044 0.00044 1.87330 D1 -0.31416 0.00670 0.00000 0.00000 0.00000 -0.31416 D2 2.85661 0.00471 0.00000 0.01444 0.01445 2.87105 D3 -0.16074 -0.00098 0.00000 0.00996 0.00995 -0.15079 D4 1.93746 -0.00108 0.00000 0.00923 0.00922 1.94669 D5 -2.28491 -0.00103 0.00000 0.01022 0.01022 -2.27470 D6 2.95099 0.00106 0.00000 -0.00478 -0.00478 2.94621 D7 -1.23399 0.00096 0.00000 -0.00552 -0.00551 -1.23950 D8 0.82682 0.00101 0.00000 -0.00452 -0.00452 0.82230 D9 -3.00336 -0.00006 0.00000 -0.01827 -0.01827 -3.02163 D10 1.15864 -0.00006 0.00000 -0.01835 -0.01835 1.14029 D11 -0.88376 0.00005 0.00000 -0.01743 -0.01743 -0.90119 D12 -3.13996 0.00004 0.00000 -0.00029 -0.00029 -3.14025 D13 1.01187 0.00006 0.00000 0.00007 0.00007 1.01194 D14 -1.01132 0.00004 0.00000 -0.00018 -0.00018 -1.01150 D15 -1.04573 -0.00004 0.00000 -0.00132 -0.00132 -1.04705 D16 3.10610 -0.00002 0.00000 -0.00096 -0.00096 3.10514 D17 1.08290 -0.00005 0.00000 -0.00121 -0.00121 1.08169 D18 1.05788 -0.00001 0.00000 -0.00086 -0.00086 1.05702 D19 -1.07348 0.00000 0.00000 -0.00050 -0.00050 -1.07397 D20 -3.09667 -0.00002 0.00000 -0.00075 -0.00075 -3.09742 D21 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D22 -1.01159 -0.00000 0.00000 0.00003 0.00003 -1.01156 D23 1.01110 0.00000 0.00000 0.00003 0.00003 1.01113 D24 -1.04582 -0.00000 0.00000 0.00002 0.00002 -1.04580 D25 1.08427 0.00000 0.00000 0.00004 0.00004 1.08431 D26 3.10695 0.00000 0.00000 0.00004 0.00004 3.10700 D27 1.04551 -0.00000 0.00000 0.00001 0.00001 1.04552 D28 -3.10759 0.00000 0.00000 0.00004 0.00004 -3.10755 D29 -1.08490 0.00000 0.00000 0.00004 0.00004 -1.08486 D30 3.14094 0.00002 0.00000 0.00015 0.00015 3.14109 D31 -1.02030 -0.00000 0.00000 -0.00006 -0.00006 -1.02036 D32 1.02222 -0.00002 0.00000 -0.00023 -0.00023 1.02200 D33 1.01041 0.00002 0.00000 0.00013 0.00013 1.01054 D34 3.13236 -0.00000 0.00000 -0.00008 -0.00008 3.13228 D35 -1.10830 -0.00002 0.00000 -0.00025 -0.00025 -1.10855 D36 -1.01191 0.00002 0.00000 0.00019 0.00019 -1.01173 D37 1.11003 0.00000 0.00000 -0.00002 -0.00002 1.11001 D38 -3.13063 -0.00001 0.00000 -0.00019 -0.00019 -3.13082 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.038152 0.001800 NO RMS Displacement 0.010684 0.001200 NO Predicted change in Energy=-1.309315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.252796 1.047531 2.436139 2 6 0 0.061692 0.153732 1.681768 3 8 0 1.307357 -0.375667 1.623326 4 6 0 2.362494 0.422137 2.206965 5 6 0 6.225289 -0.163278 2.154880 6 6 0 4.885026 0.509986 2.467082 7 6 0 3.686605 -0.255375 1.889943 8 6 0 -0.871517 -0.561809 0.732295 9 1 0 -1.900016 -0.260650 0.934735 10 1 0 -0.613961 -0.307176 -0.302012 11 1 0 -0.765802 -1.645869 0.837133 12 1 0 2.196682 0.503214 3.286875 13 1 0 2.310958 1.434131 1.789365 14 1 0 3.789932 -0.346906 0.800596 15 1 0 3.668345 -1.277787 2.290025 16 1 0 4.767887 0.604709 3.555661 17 1 0 4.889623 1.534998 2.070449 18 1 0 7.062507 0.402977 2.577742 19 1 0 6.264932 -1.177858 2.569430 20 1 0 6.387148 -0.241040 1.072937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211137 0.000000 3 O 2.262793 1.354754 0.000000 4 C 2.698774 2.375197 1.445835 0.000000 5 C 6.596268 6.189852 4.951133 3.907251 0.000000 6 C 5.165959 4.899815 3.781008 2.537430 1.532011 7 C 4.185065 3.653861 2.397160 1.520787 2.554133 8 C 2.424020 1.511416 2.361372 3.688038 7.248947 9 H 2.584354 2.139642 3.282473 4.500417 8.216984 10 H 3.076222 2.145770 2.720860 3.960574 7.268588 11 H 3.174019 2.153305 2.555289 3.992408 7.267042 12 H 2.649524 2.693824 2.081039 1.095570 4.237370 13 H 2.672193 2.590405 2.076091 1.095982 4.243501 14 H 4.578549 3.863532 2.615510 2.146365 2.792628 15 H 4.561118 3.927743 2.613919 2.145201 2.792554 16 H 5.163011 5.085580 4.082931 2.763735 2.162409 17 H 5.178400 5.036654 4.084506 2.764684 2.162238 18 H 7.345009 7.062316 5.885486 4.714655 1.095623 19 H 6.888462 6.406345 5.110399 4.233248 1.096720 20 H 6.899826 6.366939 5.111295 4.233635 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534627 0.000000 8 C 6.107047 4.712804 0.000000 9 H 6.998483 5.667696 1.090637 0.000000 10 H 6.210837 4.827237 1.095886 1.784838 0.000000 11 H 6.263889 4.781821 1.094237 1.792986 1.764315 12 H 2.810570 2.178703 4.132069 4.785288 4.629963 13 H 2.817653 2.181043 3.902476 4.618980 3.995142 14 H 2.170408 1.098059 4.666901 5.692183 4.540000 15 H 2.169745 1.098055 4.852782 5.820483 5.098910 16 H 1.098953 2.164147 6.413660 7.216580 6.684120 17 H 1.099085 2.164548 6.275188 7.114309 6.269897 18 H 2.182915 3.507593 8.202757 9.136011 8.229548 19 H 2.182529 2.821427 7.394828 8.377343 7.504827 20 H 2.182670 2.821461 7.273730 8.288340 7.135152 11 12 13 14 15 11 H 0.000000 12 H 4.404101 0.000000 13 H 4.456411 1.766975 0.000000 14 H 4.737442 3.072904 2.517364 0.000000 15 H 4.680602 2.516241 3.073704 1.760602 0.000000 16 H 6.563323 2.587208 3.137553 3.074467 2.520837 17 H 6.604757 3.129888 2.595899 2.522580 3.074327 18 H 8.277072 4.918249 4.925650 3.798726 3.798432 19 H 7.256108 4.459977 4.802592 3.153550 2.613488 20 H 7.293411 4.797441 4.464839 2.613600 3.154051 16 17 18 19 20 16 H 0.000000 17 H 1.756733 0.000000 18 H 2.502460 2.502048 0.000000 19 H 2.528110 3.082214 1.770659 0.000000 20 H 3.082404 2.528225 1.770679 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8739869 0.7072907 0.6563350 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2063632728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.001182 0.008558 -0.002874 Rot= 0.999999 -0.001488 -0.000035 -0.000284 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.332906488 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001473341 0.003952252 -0.004095916 2 6 -0.002500398 -0.006879804 0.007985071 3 8 0.001736420 0.004947797 -0.007917318 4 6 -0.000692657 -0.002052368 0.004021713 5 6 -0.000004323 0.000002036 0.000000741 6 6 0.000003835 -0.000000812 0.000001337 7 6 -0.000005812 0.000000789 -0.000011398 8 6 -0.000015923 0.000009277 0.000011731 9 1 0.000000003 0.000001098 -0.000001553 10 1 -0.000000424 -0.000001113 -0.000001997 11 1 -0.000000168 -0.000000285 -0.000002033 12 1 0.000002265 0.000009910 -0.000001384 13 1 0.000003460 0.000010197 0.000012323 14 1 0.000001535 -0.000000804 -0.000000097 15 1 -0.000000882 -0.000000365 -0.000000496 16 1 0.000000255 0.000000365 -0.000000248 17 1 -0.000001055 0.000000936 0.000000242 18 1 0.000000065 0.000000457 -0.000000132 19 1 0.000000409 -0.000000117 -0.000000344 20 1 0.000000056 0.000000554 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985071 RMS 0.002093481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961272 RMS 0.000925945 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-05 DEPred=-1.31D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 6.5430D-01 1.1847D-01 Trust test= 9.84D-01 RLast= 3.95D-02 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.00122 0.00222 0.00247 0.00289 Eigenvalues --- 0.03533 0.03946 0.04062 0.04142 0.04565 Eigenvalues --- 0.05066 0.05416 0.05483 0.05773 0.06107 Eigenvalues --- 0.06465 0.07301 0.08231 0.10573 0.10805 Eigenvalues --- 0.12613 0.13611 0.14030 0.14222 0.14359 Eigenvalues --- 0.14953 0.15555 0.16705 0.17298 0.19449 Eigenvalues --- 0.20606 0.21973 0.23688 0.25689 0.27287 Eigenvalues --- 0.29635 0.30150 0.32961 0.33904 0.34115 Eigenvalues --- 0.34336 0.34477 0.34612 0.34782 0.34831 Eigenvalues --- 0.34867 0.34988 0.35159 0.35551 0.35738 Eigenvalues --- 0.36884 0.43192 0.898611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.64114850D-07 EMin= 8.02647850D-04 Quartic linear search produced a step of -0.01294. Iteration 1 RMS(Cart)= 0.00303056 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28872 -0.00002 -0.00000 0.00000 -0.00000 2.28872 R2 2.56011 -0.00001 0.00002 -0.00014 -0.00012 2.56000 R3 2.85616 0.00000 -0.00000 0.00003 0.00003 2.85619 R4 2.73223 -0.00000 0.00000 0.00001 0.00001 2.73224 R5 2.87387 -0.00000 -0.00000 0.00000 0.00000 2.87387 R6 2.07033 -0.00000 0.00000 0.00005 0.00005 2.07038 R7 2.07111 0.00000 0.00000 -0.00005 -0.00004 2.07106 R8 2.89508 -0.00000 -0.00000 -0.00001 -0.00001 2.89507 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 R11 2.07254 0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.90003 0.00000 0.00000 0.00000 0.00000 2.90003 R13 2.07672 -0.00000 -0.00000 0.00000 0.00000 2.07672 R14 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 R15 2.07503 0.00000 -0.00000 -0.00000 -0.00000 2.07503 R16 2.07502 0.00000 0.00000 0.00000 0.00000 2.07503 R17 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R18 2.07092 0.00000 0.00000 0.00000 0.00000 2.07093 R19 2.06781 -0.00000 0.00000 0.00000 0.00000 2.06781 A1 2.15797 -0.00007 -0.00001 0.00005 0.00004 2.15800 A2 2.18994 0.00013 0.00001 -0.00020 -0.00019 2.18974 A3 1.93438 0.00005 0.00001 0.00014 0.00015 1.93453 A4 2.02414 -0.00002 0.00001 -0.00001 -0.00000 2.02414 A5 1.88118 -0.00002 -0.00000 -0.00010 -0.00010 1.88109 A6 1.90528 0.00001 0.00001 -0.00000 0.00001 1.90529 A7 1.89799 0.00001 -0.00000 0.00023 0.00023 1.89822 A8 1.95005 0.00001 -0.00001 -0.00003 -0.00004 1.95001 A9 1.95290 0.00000 -0.00001 0.00015 0.00014 1.95304 A10 1.87563 -0.00001 0.00000 -0.00024 -0.00024 1.87539 A11 1.94199 0.00000 -0.00000 0.00001 0.00001 1.94199 A12 1.94029 0.00000 -0.00000 0.00000 0.00000 1.94029 A13 1.94046 0.00000 0.00000 0.00000 0.00000 1.94046 A14 1.88033 -0.00000 0.00000 -0.00000 -0.00000 1.88033 A15 1.88033 -0.00000 0.00000 -0.00000 -0.00000 1.88033 A16 1.87755 -0.00000 0.00000 -0.00000 -0.00000 1.87754 A17 1.96857 -0.00000 -0.00000 -0.00001 -0.00001 1.96856 A18 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A19 1.90990 0.00000 -0.00000 0.00001 0.00001 1.90992 A20 1.90951 0.00000 -0.00000 0.00000 0.00000 1.90951 A21 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A22 1.85202 -0.00000 0.00000 -0.00001 -0.00001 1.85201 A23 1.95989 -0.00000 0.00000 -0.00000 0.00000 1.95989 A24 1.90273 0.00000 -0.00000 -0.00001 -0.00001 1.90272 A25 1.90115 -0.00000 -0.00001 0.00003 0.00002 1.90118 A26 1.91897 -0.00000 0.00000 0.00001 0.00001 1.91898 A27 1.91807 0.00000 0.00000 -0.00001 -0.00001 1.91805 A28 1.86023 -0.00000 0.00000 -0.00002 -0.00002 1.86022 A29 1.91233 -0.00000 0.00001 -0.00006 -0.00005 1.91228 A30 1.91536 0.00000 -0.00000 0.00004 0.00004 1.91541 A31 1.92750 0.00000 -0.00001 0.00005 0.00005 1.92754 A32 1.90992 -0.00000 0.00000 -0.00001 -0.00001 1.90991 A33 1.92505 0.00000 0.00000 -0.00001 -0.00001 1.92503 A34 1.87330 -0.00000 -0.00001 -0.00002 -0.00002 1.87328 D1 -0.31416 0.00696 -0.00000 0.00000 0.00000 -0.31416 D2 2.87105 0.00425 -0.00019 0.00024 0.00006 2.87111 D3 -0.15079 -0.00138 -0.00013 0.00025 0.00012 -0.15067 D4 1.94669 -0.00138 -0.00012 0.00023 0.00011 1.94680 D5 -2.27470 -0.00138 -0.00013 0.00027 0.00014 -2.27456 D6 2.94621 0.00139 0.00006 0.00001 0.00007 2.94629 D7 -1.23950 0.00138 0.00007 -0.00001 0.00006 -1.23943 D8 0.82230 0.00138 0.00006 0.00003 0.00009 0.82239 D9 -3.02163 0.00001 0.00024 0.00599 0.00622 -3.01540 D10 1.14029 0.00001 0.00024 0.00609 0.00632 1.14662 D11 -0.90119 0.00001 0.00023 0.00625 0.00647 -0.89471 D12 -3.14025 0.00000 0.00000 0.00053 0.00054 -3.13971 D13 1.01194 0.00000 -0.00000 0.00053 0.00053 1.01247 D14 -1.01150 0.00000 0.00000 0.00054 0.00054 -1.01097 D15 -1.04705 0.00000 0.00002 0.00045 0.00047 -1.04659 D16 3.10514 0.00000 0.00001 0.00044 0.00046 3.10560 D17 1.08169 0.00000 0.00002 0.00045 0.00047 1.08216 D18 1.05702 -0.00000 0.00001 0.00022 0.00023 1.05725 D19 -1.07397 -0.00000 0.00001 0.00021 0.00022 -1.07375 D20 -3.09742 -0.00000 0.00001 0.00022 0.00023 -3.09719 D21 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D22 -1.01156 -0.00000 -0.00000 0.00000 -0.00000 -1.01156 D23 1.01113 0.00000 -0.00000 -0.00000 -0.00000 1.01113 D24 -1.04580 -0.00000 -0.00000 0.00001 0.00001 -1.04580 D25 1.08431 0.00000 -0.00000 0.00000 0.00000 1.08431 D26 3.10700 0.00000 -0.00000 0.00000 0.00000 3.10700 D27 1.04552 -0.00000 -0.00000 0.00000 0.00000 1.04552 D28 -3.10755 -0.00000 -0.00000 0.00000 0.00000 -3.10755 D29 -1.08486 0.00000 -0.00000 -0.00000 -0.00000 -1.08486 D30 3.14109 -0.00000 -0.00000 0.00003 0.00003 3.14112 D31 -1.02036 0.00000 0.00000 0.00003 0.00003 -1.02033 D32 1.02200 0.00000 0.00000 0.00000 0.00001 1.02200 D33 1.01054 -0.00000 -0.00000 0.00004 0.00003 1.01058 D34 3.13228 0.00000 0.00000 0.00003 0.00003 3.13231 D35 -1.10855 0.00000 0.00000 0.00001 0.00001 -1.10853 D36 -1.01173 -0.00000 -0.00000 0.00004 0.00004 -1.01168 D37 1.11001 0.00000 0.00000 0.00004 0.00004 1.11005 D38 -3.13082 0.00000 0.00000 0.00002 0.00002 -3.13080 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010497 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-7.941053D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.252480 1.052450 2.430584 2 6 0 0.062016 0.155138 1.680400 3 8 0 1.306719 -0.376875 1.626833 4 6 0 2.362084 0.421136 2.209788 5 6 0 6.225042 -0.162743 2.153215 6 6 0 4.884839 0.509637 2.467544 7 6 0 3.686141 -0.255509 1.890689 8 6 0 -0.870632 -0.562173 0.731691 9 1 0 -1.898916 -0.258038 0.930735 10 1 0 -0.610331 -0.312158 -0.303058 11 1 0 -0.767472 -1.646042 0.840983 12 1 0 2.197545 0.501305 3.289988 13 1 0 2.309528 1.433503 1.793280 14 1 0 3.788425 -0.345744 0.801135 15 1 0 3.668680 -1.278396 2.289595 16 1 0 4.768749 0.603026 3.556351 17 1 0 4.888638 1.535122 2.072127 18 1 0 7.062468 0.403326 2.575912 19 1 0 6.265485 -1.177801 2.566520 20 1 0 6.385856 -0.239163 1.071021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211137 0.000000 3 O 2.262761 1.354692 0.000000 4 C 2.698751 2.375145 1.445840 0.000000 5 C 6.596356 6.189304 4.951043 3.907244 0.000000 6 C 5.166049 4.899478 3.780958 2.537433 1.532005 7 C 4.185090 3.653372 2.397081 1.520789 2.554123 8 C 2.423913 1.511429 2.361456 3.688105 7.247680 9 H 2.584120 2.139619 3.282494 4.500375 8.215974 10 H 3.076200 2.145815 2.720982 3.960728 7.264841 11 H 3.173942 2.153351 2.555507 3.992615 7.267557 12 H 2.654235 2.696495 2.081071 1.095597 4.237209 13 H 2.667442 2.588101 2.076246 1.095960 4.243678 14 H 4.575912 3.861362 2.615647 2.146359 2.792617 15 H 4.563795 3.928633 2.613591 2.145220 2.792537 16 H 5.165469 5.086563 4.082756 2.763757 2.162402 17 H 5.176153 5.035283 4.084625 2.764668 2.162243 18 H 7.345132 7.061860 5.885416 4.714656 1.095623 19 H 6.890309 6.406633 5.110171 4.233248 1.096722 20 H 6.898129 6.365356 5.111313 4.233619 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534630 0.000000 8 C 6.106342 4.711847 0.000000 9 H 6.997888 5.666955 1.090634 0.000000 10 H 6.208742 4.824459 1.095887 1.784832 0.000000 11 H 6.264286 4.782273 1.094239 1.792979 1.764303 12 H 2.810344 2.178697 4.133955 4.787867 4.632048 13 H 2.817869 2.181126 3.901681 4.616958 3.995941 14 H 2.170419 1.098058 4.664599 5.689494 4.535353 15 H 2.169739 1.098057 4.852360 5.821148 5.095626 16 H 1.098954 2.164151 6.413970 7.217551 6.683344 17 H 1.099085 2.164550 6.274122 7.112600 6.268381 18 H 2.182914 3.507589 8.201672 9.135120 8.226314 19 H 2.182527 2.821415 7.393900 8.377302 7.500710 20 H 2.182666 2.821451 7.271596 8.285981 7.130221 11 12 13 14 15 11 H 0.000000 12 H 4.404549 0.000000 13 H 4.456276 1.766824 0.000000 14 H 4.737992 3.072911 2.517381 0.000000 15 H 4.681142 2.516418 3.073763 1.760593 0.000000 16 H 6.563632 2.586964 3.137814 3.074477 2.520827 17 H 6.605081 3.129527 2.596130 2.522607 3.074324 18 H 8.277552 4.918026 4.925872 3.798723 3.798416 19 H 7.256667 4.459925 4.802749 3.153525 2.613465 20 H 7.293993 4.797297 4.464966 2.613588 3.154040 16 17 18 19 20 16 H 0.000000 17 H 1.756729 0.000000 18 H 2.502457 2.502059 0.000000 19 H 2.528108 3.082220 1.770659 0.000000 20 H 3.082399 2.528233 1.770676 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8697781 0.7074038 0.6564276 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2124707239 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000584 -0.002786 -0.001006 Rot= 1.000000 0.000727 0.000102 0.000189 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332906539 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001510159 0.003947607 -0.004088391 2 6 -0.002595411 -0.006850341 0.008005712 3 8 0.001774703 0.004928272 -0.007939382 4 6 -0.000690846 -0.002025233 0.004022852 5 6 -0.000000366 0.000000929 0.000000481 6 6 0.000001863 -0.000000536 -0.000000207 7 6 0.000002383 0.000000302 0.000005490 8 6 0.000000318 0.000001714 -0.000000224 9 1 0.000000558 0.000000722 -0.000000369 10 1 0.000000466 -0.000000834 -0.000001602 11 1 0.000000960 -0.000000145 0.000000299 12 1 -0.000002640 -0.000004594 0.000001693 13 1 -0.000000523 -0.000001719 -0.000005036 14 1 -0.000001196 0.000001528 0.000000134 15 1 0.000000133 0.000000252 -0.000000447 16 1 -0.000000137 -0.000000180 0.000000190 17 1 -0.000000331 0.000000394 -0.000000200 18 1 -0.000000114 0.000000508 -0.000000069 19 1 -0.000000041 0.000000604 -0.000000322 20 1 0.000000062 0.000000749 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005712 RMS 0.002095898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006958599 RMS 0.000925544 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.07D-08 DEPred=-7.94D-08 R= 6.38D-01 Trust test= 6.38D-01 RLast= 1.11D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00081 0.00160 0.00222 0.00247 0.00290 Eigenvalues --- 0.03535 0.03948 0.04108 0.04142 0.04566 Eigenvalues --- 0.05080 0.05416 0.05483 0.05778 0.06106 Eigenvalues --- 0.06468 0.07301 0.08230 0.10569 0.10813 Eigenvalues --- 0.12612 0.13550 0.14028 0.14227 0.14369 Eigenvalues --- 0.14951 0.15562 0.16707 0.17325 0.19565 Eigenvalues --- 0.20606 0.21758 0.23812 0.25687 0.27282 Eigenvalues --- 0.29631 0.30179 0.32845 0.33895 0.34112 Eigenvalues --- 0.34338 0.34472 0.34613 0.34781 0.34831 Eigenvalues --- 0.34865 0.34988 0.35159 0.35542 0.35703 Eigenvalues --- 0.36855 0.43279 0.898501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.03697018D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67678 0.32322 Iteration 1 RMS(Cart)= 0.00088123 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28872 0.00000 0.00000 -0.00001 -0.00000 2.28871 R2 2.56000 0.00001 0.00004 0.00000 0.00004 2.56004 R3 2.85619 -0.00000 -0.00001 0.00000 -0.00000 2.85618 R4 2.73224 -0.00000 -0.00000 -0.00000 -0.00001 2.73224 R5 2.87387 0.00000 -0.00000 -0.00000 -0.00000 2.87387 R6 2.07038 0.00000 -0.00002 0.00000 -0.00002 2.07036 R7 2.07106 0.00000 0.00001 0.00001 0.00002 2.07108 R8 2.89507 -0.00000 0.00000 -0.00001 -0.00000 2.89507 R9 2.07043 -0.00000 -0.00000 0.00000 -0.00000 2.07043 R10 2.07250 -0.00000 -0.00000 0.00000 -0.00000 2.07250 R11 2.07254 0.00000 0.00000 0.00000 0.00000 2.07255 R12 2.90003 0.00000 -0.00000 0.00000 0.00000 2.90003 R13 2.07672 0.00000 -0.00000 -0.00000 -0.00000 2.07672 R14 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 R15 2.07503 -0.00000 0.00000 -0.00000 -0.00000 2.07503 R16 2.07503 -0.00000 -0.00000 -0.00000 -0.00000 2.07503 R17 2.06100 -0.00000 0.00000 -0.00000 -0.00000 2.06100 R18 2.07093 0.00000 -0.00000 -0.00000 -0.00000 2.07092 R19 2.06781 -0.00000 -0.00000 0.00001 0.00001 2.06782 A1 2.15800 -0.00009 -0.00001 0.00003 0.00002 2.15802 A2 2.18974 0.00017 0.00006 -0.00006 0.00000 2.18974 A3 1.93453 0.00003 -0.00005 0.00003 -0.00002 1.93451 A4 2.02414 -0.00000 0.00000 -0.00003 -0.00003 2.02410 A5 1.88109 0.00001 0.00003 0.00000 0.00003 1.88112 A6 1.90529 -0.00001 -0.00000 -0.00000 -0.00001 1.90529 A7 1.89822 -0.00000 -0.00008 0.00001 -0.00006 1.89816 A8 1.95001 -0.00000 0.00001 0.00001 0.00002 1.95003 A9 1.95304 -0.00000 -0.00005 -0.00001 -0.00005 1.95299 A10 1.87539 0.00000 0.00008 -0.00001 0.00007 1.87546 A11 1.94199 0.00000 -0.00000 0.00000 -0.00000 1.94199 A12 1.94029 -0.00000 -0.00000 0.00000 -0.00000 1.94029 A13 1.94046 0.00000 -0.00000 -0.00000 -0.00000 1.94046 A14 1.88033 0.00000 0.00000 -0.00000 -0.00000 1.88033 A15 1.88033 0.00000 0.00000 -0.00000 0.00000 1.88033 A16 1.87754 0.00000 0.00000 -0.00000 0.00000 1.87754 A17 1.96856 0.00000 0.00000 -0.00000 0.00000 1.96856 A18 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A19 1.90992 -0.00000 -0.00000 0.00000 -0.00000 1.90992 A20 1.90951 -0.00000 -0.00000 -0.00000 -0.00000 1.90951 A21 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A22 1.85201 0.00000 0.00000 0.00000 0.00000 1.85201 A23 1.95989 0.00000 -0.00000 0.00000 0.00000 1.95989 A24 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A25 1.90118 -0.00000 -0.00001 -0.00000 -0.00001 1.90117 A26 1.91898 -0.00000 -0.00000 -0.00000 -0.00001 1.91898 A27 1.91805 -0.00000 0.00000 0.00000 0.00001 1.91806 A28 1.86022 0.00000 0.00000 0.00000 0.00001 1.86023 A29 1.91228 -0.00000 0.00002 -0.00001 0.00000 1.91228 A30 1.91541 0.00000 -0.00001 0.00004 0.00003 1.91544 A31 1.92754 -0.00000 -0.00001 -0.00002 -0.00004 1.92750 A32 1.90991 -0.00000 0.00000 0.00004 0.00004 1.90995 A33 1.92503 0.00000 0.00000 -0.00002 -0.00002 1.92502 A34 1.87328 -0.00000 0.00001 -0.00002 -0.00001 1.87326 D1 -0.31416 0.00696 -0.00000 0.00000 0.00000 -0.31416 D2 2.87111 0.00424 -0.00002 0.00001 -0.00001 2.87110 D3 -0.15067 -0.00138 -0.00004 0.00066 0.00062 -0.15004 D4 1.94680 -0.00138 -0.00004 0.00073 0.00069 1.94749 D5 -2.27456 -0.00138 -0.00005 0.00071 0.00067 -2.27389 D6 2.94629 0.00139 -0.00002 0.00066 0.00063 2.94692 D7 -1.23943 0.00139 -0.00002 0.00072 0.00070 -1.23873 D8 0.82239 0.00139 -0.00003 0.00071 0.00068 0.82307 D9 -3.01540 -0.00000 -0.00201 -0.00002 -0.00203 -3.01744 D10 1.14662 -0.00000 -0.00204 -0.00003 -0.00207 1.14454 D11 -0.89471 -0.00000 -0.00209 -0.00002 -0.00212 -0.89683 D12 -3.13971 0.00000 -0.00017 0.00001 -0.00017 -3.13988 D13 1.01247 0.00000 -0.00017 0.00001 -0.00016 1.01231 D14 -1.01097 0.00000 -0.00017 0.00001 -0.00016 -1.01113 D15 -1.04659 -0.00000 -0.00015 0.00001 -0.00014 -1.04673 D16 3.10560 -0.00000 -0.00015 0.00001 -0.00014 3.10546 D17 1.08216 -0.00000 -0.00015 0.00001 -0.00014 1.08202 D18 1.05725 0.00000 -0.00007 -0.00000 -0.00008 1.05717 D19 -1.07375 0.00000 -0.00007 -0.00000 -0.00007 -1.07383 D20 -3.09719 0.00000 -0.00007 0.00000 -0.00007 -3.09726 D21 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D22 -1.01156 -0.00000 0.00000 -0.00000 -0.00000 -1.01156 D23 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D24 -1.04580 -0.00000 -0.00000 -0.00000 -0.00000 -1.04580 D25 1.08431 -0.00000 -0.00000 -0.00000 -0.00000 1.08431 D26 3.10700 0.00000 -0.00000 0.00000 0.00000 3.10700 D27 1.04552 -0.00000 -0.00000 -0.00000 -0.00000 1.04552 D28 -3.10755 -0.00000 -0.00000 -0.00000 -0.00000 -3.10755 D29 -1.08486 0.00000 0.00000 0.00000 0.00000 -1.08486 D30 3.14112 0.00000 -0.00001 0.00000 -0.00001 3.14111 D31 -1.02033 -0.00000 -0.00001 -0.00000 -0.00001 -1.02035 D32 1.02200 -0.00000 -0.00000 -0.00000 -0.00000 1.02200 D33 1.01058 0.00000 -0.00001 -0.00000 -0.00001 1.01056 D34 3.13231 -0.00000 -0.00001 -0.00001 -0.00002 3.13230 D35 -1.10853 -0.00000 -0.00000 -0.00000 -0.00001 -1.10854 D36 -1.01168 0.00000 -0.00001 -0.00000 -0.00001 -1.01170 D37 1.11005 -0.00000 -0.00001 -0.00001 -0.00002 1.11003 D38 -3.13080 -0.00000 -0.00001 -0.00000 -0.00001 -3.13081 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003553 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-2.565382D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.252587 1.050742 2.432464 2 6 0 0.061933 0.154629 1.680862 3 8 0 1.306952 -0.376527 1.625645 4 6 0 2.362219 0.421408 2.208871 5 6 0 6.225138 -0.162859 2.153737 6 6 0 4.884899 0.509750 2.467415 7 6 0 3.686313 -0.255458 1.890409 8 6 0 -0.870950 -0.562021 0.731889 9 1 0 -1.899222 -0.258336 0.931671 10 1 0 -0.611146 -0.311042 -0.302749 11 1 0 -0.767471 -1.645965 0.840178 12 1 0 2.197257 0.501805 3.288982 13 1 0 2.309977 1.433685 1.792076 14 1 0 3.788943 -0.346032 0.800916 15 1 0 3.668617 -1.278221 2.289622 16 1 0 4.768458 0.603496 3.556154 17 1 0 4.888928 1.535108 2.071671 18 1 0 7.062481 0.403264 2.576527 19 1 0 6.265348 -1.177789 2.567377 20 1 0 6.386297 -0.239638 1.071619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211134 0.000000 3 O 2.262789 1.354713 0.000000 4 C 2.698752 2.375138 1.445837 0.000000 5 C 6.596320 6.189467 4.951070 3.907243 0.000000 6 C 5.166010 4.899570 3.780975 2.537433 1.532004 7 C 4.185083 3.653521 2.397107 1.520787 2.554123 8 C 2.423909 1.511426 2.361454 3.688088 7.248134 9 H 2.584081 2.139616 3.282548 4.500353 8.216312 10 H 3.076428 2.145833 2.720678 3.960508 7.265746 11 H 3.173753 2.153323 2.555711 3.992783 7.267848 12 H 2.652675 2.695587 2.081058 1.095589 4.237262 13 H 2.668984 2.588833 2.076205 1.095970 4.243611 14 H 4.576778 3.862069 2.615605 2.146356 2.792619 15 H 4.562928 3.928336 2.613691 2.145212 2.792543 16 H 5.164649 5.086215 4.082810 2.763750 2.162403 17 H 5.176867 5.035706 4.084586 2.764671 2.162240 18 H 7.345080 7.061991 5.885437 4.714654 1.095623 19 H 6.889704 6.406528 5.110242 4.233246 1.096721 20 H 6.898678 6.365863 5.111304 4.233619 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534630 0.000000 8 C 6.106599 4.712197 0.000000 9 H 6.998055 5.667221 1.090633 0.000000 10 H 6.209189 4.825059 1.095886 1.784856 0.000000 11 H 6.264527 4.782540 1.094243 1.792971 1.764296 12 H 2.810420 2.178703 4.133321 4.787052 4.631239 13 H 2.817794 2.181095 3.901940 4.617422 3.995663 14 H 2.170415 1.098058 4.665407 5.690344 4.536528 15 H 2.169745 1.098056 4.852540 5.821085 5.096293 16 H 1.098953 2.164150 6.413878 7.217245 6.683387 17 H 1.099085 2.164547 6.274485 7.113018 6.268728 18 H 2.182913 3.507589 8.202061 9.135392 8.227091 19 H 2.182525 2.821417 7.394250 8.377418 7.501669 20 H 2.182664 2.821450 7.272344 8.286722 7.131493 11 12 13 14 15 11 H 0.000000 12 H 4.404449 0.000000 13 H 4.456573 1.766870 0.000000 14 H 4.738384 3.072909 2.517366 0.000000 15 H 4.681347 2.516369 3.073741 1.760597 0.000000 16 H 6.563773 2.587045 3.137724 3.074474 2.520835 17 H 6.605350 3.129641 2.596045 2.522592 3.074326 18 H 8.277826 4.918101 4.925792 3.798722 3.798423 19 H 7.256924 4.459946 4.802691 3.153535 2.613473 20 H 7.294362 4.797343 4.464913 2.613589 3.154040 16 17 18 19 20 16 H 0.000000 17 H 1.756731 0.000000 18 H 2.502459 2.502056 0.000000 19 H 2.528108 3.082217 1.770659 0.000000 20 H 3.082400 2.528229 1.770677 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8713266 0.7073641 0.6563962 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2105561115 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.36D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000194 0.000943 0.000343 Rot= 1.000000 -0.000254 -0.000035 -0.000068 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.332906565 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001506169 0.003952608 -0.004082989 2 6 -0.002575005 -0.006861473 0.007987072 3 8 0.001756866 0.004940067 -0.007929025 4 6 -0.000688215 -0.002032508 0.004024528 5 6 -0.000000067 0.000000589 -0.000000041 6 6 0.000000342 0.000000092 0.000000074 7 6 -0.000000186 0.000000163 0.000000313 8 6 -0.000000104 -0.000001014 0.000001507 9 1 0.000000140 -0.000000021 -0.000000343 10 1 0.000000341 -0.000000192 -0.000000338 11 1 0.000000173 -0.000000362 -0.000000492 12 1 -0.000000176 -0.000000418 0.000000355 13 1 -0.000000243 0.000000080 0.000000267 14 1 -0.000000012 0.000000445 -0.000000208 15 1 0.000000180 0.000000030 -0.000000397 16 1 0.000000096 -0.000000062 0.000000078 17 1 -0.000000320 0.000000358 0.000000202 18 1 -0.000000091 0.000000519 -0.000000076 19 1 0.000000074 0.000000386 -0.000000306 20 1 0.000000037 0.000000713 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987072 RMS 0.002094549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006959262 RMS 0.000925628 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.62D-08 DEPred=-2.57D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.97D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00071 0.00167 0.00222 0.00247 0.00290 Eigenvalues --- 0.03534 0.03948 0.04113 0.04143 0.04566 Eigenvalues --- 0.05083 0.05416 0.05483 0.05780 0.06107 Eigenvalues --- 0.06468 0.07301 0.08230 0.10568 0.10814 Eigenvalues --- 0.12610 0.13556 0.14029 0.14228 0.14369 Eigenvalues --- 0.14954 0.15572 0.16708 0.17323 0.19533 Eigenvalues --- 0.20606 0.21807 0.23807 0.25689 0.27276 Eigenvalues --- 0.29634 0.30164 0.32857 0.33896 0.34116 Eigenvalues --- 0.34344 0.34475 0.34612 0.34780 0.34831 Eigenvalues --- 0.34866 0.34988 0.35160 0.35549 0.35721 Eigenvalues --- 0.36839 0.43278 0.898491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-7.79892114D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79045 -0.53095 -0.25951 Iteration 1 RMS(Cart)= 0.00018931 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28871 -0.00000 -0.00000 0.00000 -0.00000 2.28871 R2 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R3 2.85618 -0.00000 0.00000 -0.00000 -0.00000 2.85618 R4 2.73224 -0.00000 -0.00000 0.00000 -0.00000 2.73223 R5 2.87387 -0.00000 -0.00000 0.00000 -0.00000 2.87387 R6 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R7 2.07108 0.00000 0.00000 -0.00000 0.00000 2.07108 R8 2.89507 -0.00000 -0.00001 0.00000 -0.00000 2.89507 R9 2.07043 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R10 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 R11 2.07255 0.00000 0.00000 -0.00000 0.00000 2.07255 R12 2.90003 0.00000 0.00000 -0.00000 0.00000 2.90003 R13 2.07672 -0.00000 -0.00000 0.00000 -0.00000 2.07672 R14 2.07697 0.00000 0.00000 -0.00000 0.00000 2.07697 R15 2.07503 0.00000 -0.00000 0.00000 0.00000 2.07503 R16 2.07503 -0.00000 -0.00000 -0.00000 -0.00000 2.07502 R17 2.06100 -0.00000 -0.00000 0.00000 -0.00000 2.06100 R18 2.07092 0.00000 -0.00000 -0.00000 -0.00000 2.07092 R19 2.06782 -0.00000 0.00001 -0.00000 0.00001 2.06783 A1 2.15802 -0.00009 0.00003 -0.00003 -0.00001 2.15802 A2 2.18974 0.00017 -0.00005 0.00006 0.00001 2.18975 A3 1.93451 0.00004 0.00002 -0.00003 -0.00000 1.93450 A4 2.02410 -0.00000 -0.00003 0.00003 0.00000 2.02411 A5 1.88112 0.00000 0.00000 -0.00000 0.00000 1.88112 A6 1.90529 -0.00000 -0.00000 0.00000 0.00000 1.90529 A7 1.89816 -0.00000 0.00001 -0.00001 0.00000 1.89816 A8 1.95003 -0.00000 0.00000 -0.00000 -0.00000 1.95002 A9 1.95299 -0.00000 -0.00001 0.00000 -0.00000 1.95299 A10 1.87546 0.00000 -0.00001 0.00001 -0.00000 1.87545 A11 1.94199 -0.00000 0.00000 -0.00000 -0.00000 1.94199 A12 1.94029 -0.00000 0.00000 -0.00000 -0.00000 1.94029 A13 1.94046 0.00000 0.00000 0.00000 0.00000 1.94046 A14 1.88033 0.00000 -0.00000 0.00000 0.00000 1.88033 A15 1.88033 -0.00000 -0.00000 0.00000 0.00000 1.88033 A16 1.87754 0.00000 -0.00000 0.00000 0.00000 1.87754 A17 1.96856 -0.00000 -0.00000 0.00000 -0.00000 1.96856 A18 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A19 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A20 1.90951 0.00000 -0.00000 0.00000 0.00000 1.90951 A21 1.90992 -0.00000 -0.00000 0.00000 -0.00000 1.90992 A22 1.85201 0.00000 0.00000 0.00000 0.00000 1.85201 A23 1.95989 0.00000 0.00000 -0.00000 0.00000 1.95989 A24 1.90272 -0.00000 -0.00000 0.00000 -0.00000 1.90272 A25 1.90117 -0.00000 -0.00000 0.00000 0.00000 1.90117 A26 1.91898 -0.00000 -0.00000 -0.00000 -0.00000 1.91898 A27 1.91806 0.00000 0.00000 -0.00000 0.00000 1.91806 A28 1.86023 0.00000 0.00000 -0.00000 -0.00000 1.86022 A29 1.91228 -0.00000 -0.00001 0.00001 0.00000 1.91228 A30 1.91544 -0.00000 0.00003 -0.00001 0.00002 1.91546 A31 1.92750 0.00000 -0.00002 -0.00000 -0.00002 1.92748 A32 1.90995 -0.00000 0.00003 -0.00000 0.00003 1.90998 A33 1.92502 0.00000 -0.00002 -0.00000 -0.00002 1.92500 A34 1.87326 -0.00000 -0.00002 0.00001 -0.00001 1.87325 D1 -0.31416 0.00696 0.00000 0.00000 0.00000 -0.31416 D2 2.87110 0.00424 0.00001 0.00004 0.00004 2.87114 D3 -0.15004 -0.00138 0.00052 0.00002 0.00055 -0.14950 D4 1.94749 -0.00138 0.00058 0.00002 0.00060 1.94809 D5 -2.27389 -0.00138 0.00056 0.00002 0.00058 -2.27331 D6 2.94692 0.00138 0.00052 -0.00001 0.00051 2.94743 D7 -1.23873 0.00138 0.00057 -0.00001 0.00056 -1.23817 D8 0.82307 0.00138 0.00056 -0.00002 0.00054 0.82362 D9 -3.01744 0.00000 0.00001 0.00000 0.00001 -3.01743 D10 1.14454 -0.00000 0.00000 0.00001 0.00001 1.14455 D11 -0.89683 0.00000 0.00001 0.00000 0.00001 -0.89682 D12 -3.13988 0.00000 0.00001 -0.00000 0.00001 -3.13987 D13 1.01231 0.00000 0.00001 -0.00000 0.00001 1.01232 D14 -1.01113 0.00000 0.00001 -0.00000 0.00001 -1.01112 D15 -1.04673 -0.00000 0.00001 -0.00000 0.00001 -1.04672 D16 3.10546 -0.00000 0.00001 -0.00000 0.00001 3.10547 D17 1.08202 0.00000 0.00001 -0.00000 0.00001 1.08203 D18 1.05717 -0.00000 -0.00000 0.00001 0.00000 1.05718 D19 -1.07383 -0.00000 0.00000 0.00000 0.00001 -1.07382 D20 -3.09726 0.00000 0.00000 0.00000 0.00001 -3.09726 D21 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D22 -1.01156 0.00000 -0.00000 0.00000 -0.00000 -1.01156 D23 1.01113 0.00000 0.00000 -0.00000 -0.00000 1.01113 D24 -1.04580 -0.00000 -0.00000 0.00000 -0.00000 -1.04580 D25 1.08431 0.00000 -0.00000 0.00000 -0.00000 1.08431 D26 3.10700 0.00000 0.00000 -0.00000 -0.00000 3.10700 D27 1.04552 -0.00000 -0.00000 0.00000 -0.00000 1.04552 D28 -3.10755 0.00000 -0.00000 0.00000 -0.00000 -3.10755 D29 -1.08486 0.00000 0.00000 -0.00000 -0.00000 -1.08486 D30 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D31 -1.02035 -0.00000 -0.00000 0.00000 -0.00000 -1.02035 D32 1.02200 -0.00000 -0.00000 -0.00000 -0.00000 1.02200 D33 1.01056 0.00000 -0.00000 0.00000 0.00000 1.01057 D34 3.13230 0.00000 -0.00001 0.00001 -0.00000 3.13230 D35 -1.10854 0.00000 -0.00000 0.00000 -0.00000 -1.10854 D36 -1.01170 0.00000 -0.00000 0.00000 0.00000 -1.01170 D37 1.11003 -0.00000 -0.00000 0.00000 -0.00000 1.11003 D38 -3.13081 -0.00000 -0.00000 0.00000 -0.00000 -3.13081 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.045024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2111 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3547 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5114 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4458 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.096 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0942 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6457 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.4631 -DE/DX = 0.0002 ! ! A3 A(3,2,8) 110.8391 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9727 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7802 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1649 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.7563 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.7282 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8979 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4558 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2679 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1706 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1804 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7349 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7349 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5752 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7905 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4505 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4301 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.407 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4303 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1126 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2934 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0178 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9288 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9493 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.8968 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5831 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.5657 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7465 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.4377 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.4321 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2953 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3301 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.0 -DE/DX = 0.007 ! ! D2 D(8,2,3,4) 164.5018 -DE/DX = 0.0042 ! ! D3 D(1,2,8,9) -8.5969 -DE/DX = -0.0014 ! ! D4 D(1,2,8,10) 111.5829 -DE/DX = -0.0014 ! ! D5 D(1,2,8,11) -130.2844 -DE/DX = -0.0014 ! ! D6 D(3,2,8,9) 168.846 -DE/DX = 0.0014 ! ! D7 D(3,2,8,10) -70.9741 -DE/DX = 0.0014 ! ! D8 D(3,2,8,11) 47.1586 -DE/DX = 0.0014 ! ! D9 D(2,3,4,7) -172.8863 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 65.5774 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -51.3846 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9017 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0011 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9334 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.9731 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.9298 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.9953 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.5715 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5257 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.4601 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9952 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9582 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9334 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9201 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1265 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0181 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9039 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0495 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.158 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9722 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4616 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5563 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9011 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4673 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5148 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.966 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.6002 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01372797 RMS(Int)= 0.00405623 Iteration 2 RMS(Cart)= 0.00016092 RMS(Int)= 0.00405467 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00405467 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405467 Iteration 1 RMS(Cart)= 0.00520153 RMS(Int)= 0.00153713 Iteration 2 RMS(Cart)= 0.00197192 RMS(Int)= 0.00170851 Iteration 3 RMS(Cart)= 0.00074767 RMS(Int)= 0.00184952 Iteration 4 RMS(Cart)= 0.00028351 RMS(Int)= 0.00191122 Iteration 5 RMS(Cart)= 0.00010750 RMS(Int)= 0.00193566 Iteration 6 RMS(Cart)= 0.00004077 RMS(Int)= 0.00194507 Iteration 7 RMS(Cart)= 0.00001546 RMS(Int)= 0.00194866 Iteration 8 RMS(Cart)= 0.00000586 RMS(Int)= 0.00195002 Iteration 9 RMS(Cart)= 0.00000222 RMS(Int)= 0.00195054 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00195073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.235961 1.089303 2.387537 2 6 0 0.064804 0.163411 1.666954 3 8 0 1.310009 -0.366843 1.607377 4 6 0 2.363264 0.421448 2.207140 5 6 0 6.226353 -0.162031 2.155763 6 6 0 4.885042 0.505449 2.475753 7 6 0 3.688448 -0.250210 1.882243 8 6 0 -0.878057 -0.572352 0.742756 9 1 0 -1.903182 -0.256490 0.939832 10 1 0 -0.622387 -0.351201 -0.299716 11 1 0 -0.781099 -1.653670 0.879798 12 1 0 2.194596 0.484258 3.287854 13 1 0 2.312448 1.440388 1.806702 14 1 0 3.794819 -0.323032 0.791768 15 1 0 3.669386 -1.279347 2.264684 16 1 0 4.764864 0.581457 3.565477 17 1 0 4.890423 1.537125 2.096773 18 1 0 7.062238 0.397097 2.590593 19 1 0 6.265146 -1.183573 2.552959 20 1 0 6.391228 -0.221185 1.073088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211189 0.000000 3 O 2.262529 1.354716 0.000000 4 C 2.689711 2.375143 1.445844 0.000000 5 C 6.586431 6.189470 4.951072 3.907243 0.000000 6 C 5.154934 4.899576 3.780983 2.537435 1.532005 7 C 4.177392 3.653522 2.397108 1.520788 2.554125 8 C 2.424602 1.511448 2.361660 3.692996 7.255177 9 H 2.585853 2.139624 3.283655 4.502025 8.220508 10 H 3.073387 2.145890 2.715032 3.974346 7.278077 11 H 3.177162 2.153358 2.560865 3.994368 7.277188 12 H 2.661627 2.695603 2.081075 1.095599 4.237262 13 H 2.637237 2.588842 2.076222 1.095980 4.243612 14 H 4.559426 3.862070 2.615610 2.146364 2.792626 15 H 4.569172 3.928338 2.613690 2.145220 2.792551 16 H 5.162722 5.086228 4.082824 2.763759 2.162411 17 H 5.154115 5.035716 4.084601 2.764679 2.162249 18 H 7.333763 7.061996 5.885444 4.714656 1.095629 19 H 6.888957 6.406529 5.110240 4.233245 1.096730 20 H 6.882209 6.365864 5.111308 4.233621 1.096753 6 7 8 9 10 6 C 0.000000 7 C 1.534638 0.000000 8 C 6.113775 4.717539 0.000000 9 H 7.001399 5.670494 1.090637 0.000000 10 H 6.226464 4.832643 1.095912 1.784905 0.000000 11 H 6.270090 4.790767 1.094271 1.792982 1.764332 12 H 2.810420 2.178711 4.127366 4.780554 4.637245 13 H 2.817797 2.181102 3.919493 4.626272 4.032374 14 H 2.170431 1.098068 4.679779 5.700313 4.550147 15 H 2.169762 1.098065 4.847200 5.818503 5.084970 16 H 1.098963 2.164168 6.414171 7.215192 6.695673 17 H 1.099095 2.164563 6.289564 7.120999 6.300794 18 H 2.182913 3.507595 8.209909 9.139526 8.244227 19 H 2.182531 2.821418 7.394307 8.377544 7.501247 20 H 2.182673 2.821453 7.285255 8.295555 7.147887 11 12 13 14 15 11 H 0.000000 12 H 4.384545 0.000000 13 H 4.472402 1.766886 0.000000 14 H 4.766275 3.072927 2.517373 0.000000 15 H 4.675986 2.516383 3.073758 1.760612 0.000000 16 H 6.554874 2.587045 3.137737 3.074500 2.520858 17 H 6.620299 3.129646 2.596046 2.522612 3.074352 18 H 8.285553 4.918100 4.925793 3.798734 3.798437 19 H 7.257412 4.459945 4.802696 3.153544 2.613474 20 H 7.316533 4.797349 4.464914 2.613590 3.154050 16 17 18 19 20 16 H 0.000000 17 H 1.756747 0.000000 18 H 2.502462 2.502059 0.000000 19 H 2.528116 3.082234 1.770674 0.000000 20 H 3.082418 2.528241 1.770691 1.769775 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.8885799 0.7075802 0.6563279 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2492250747 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.011210 -0.014682 -0.020767 Rot= 0.999984 0.005401 0.001070 0.001625 Ang= 0.66 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.333532799 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000886899 0.002688165 -0.002969141 2 6 -0.001029482 -0.004254352 0.005395605 3 8 0.000960012 0.003796103 -0.006156866 4 6 -0.000615969 -0.001543926 0.003018152 5 6 0.000000032 -0.000005024 0.000004735 6 6 -0.000010063 0.000015112 -0.000021427 7 6 -0.000040459 -0.000120180 0.000046621 8 6 -0.000029921 -0.000542900 0.000484413 9 1 0.000019111 -0.000009118 0.000020445 10 1 0.000063517 0.000092863 0.000122393 11 1 -0.000115638 -0.000024540 -0.000079006 12 1 -0.000108624 -0.000005934 0.000018668 13 1 -0.000022573 -0.000070144 0.000112537 14 1 0.000001426 0.000012077 0.000007272 15 1 0.000049454 -0.000017808 -0.000015826 16 1 0.000003616 0.000001289 0.000002898 17 1 -0.000009904 -0.000014939 0.000006528 18 1 -0.000001342 -0.000001303 -0.000002122 19 1 0.000002367 0.000002402 -0.000002899 20 1 -0.000002458 0.000002157 0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156866 RMS 0.001476730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005407574 RMS 0.000730537 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00071 0.00167 0.00222 0.00247 0.00290 Eigenvalues --- 0.03534 0.03948 0.04113 0.04143 0.04566 Eigenvalues --- 0.05083 0.05416 0.05483 0.05780 0.06106 Eigenvalues --- 0.06468 0.07301 0.08230 0.10568 0.10814 Eigenvalues --- 0.12610 0.13548 0.14029 0.14228 0.14369 Eigenvalues --- 0.14953 0.15571 0.16708 0.17323 0.19534 Eigenvalues --- 0.20608 0.21811 0.23807 0.25694 0.27276 Eigenvalues --- 0.29634 0.30164 0.32856 0.33898 0.34117 Eigenvalues --- 0.34348 0.34476 0.34612 0.34780 0.34830 Eigenvalues --- 0.34866 0.34988 0.35160 0.35552 0.35725 Eigenvalues --- 0.36841 0.43285 0.898491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.48042059D-05 EMin= 7.07871510D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01155428 RMS(Int)= 0.00007487 Iteration 2 RMS(Cart)= 0.00017466 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000580 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28881 0.00007 0.00000 0.00023 0.00023 2.28905 R2 2.56004 -0.00048 0.00000 -0.00129 -0.00129 2.55876 R3 2.85622 -0.00006 0.00000 0.00012 0.00012 2.85635 R4 2.73225 -0.00018 0.00000 -0.00027 -0.00027 2.73198 R5 2.87387 0.00004 0.00000 0.00000 0.00000 2.87388 R6 2.07038 0.00003 0.00000 -0.00003 -0.00003 2.07035 R7 2.07110 -0.00011 0.00000 -0.00018 -0.00018 2.07092 R8 2.89507 -0.00000 0.00000 0.00000 0.00000 2.89507 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07252 -0.00000 0.00000 -0.00001 -0.00001 2.07251 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.90005 -0.00002 0.00000 -0.00001 -0.00001 2.90003 R13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 R14 2.07699 -0.00002 0.00000 -0.00005 -0.00005 2.07694 R15 2.07505 -0.00001 0.00000 0.00000 0.00000 2.07505 R16 2.07504 0.00001 0.00000 -0.00000 -0.00000 2.07504 R17 2.06101 -0.00002 0.00000 -0.00005 -0.00005 2.06096 R18 2.07097 -0.00008 0.00000 -0.00016 -0.00016 2.07081 R19 2.06787 0.00000 0.00000 -0.00007 -0.00007 2.06780 A1 2.15751 0.00014 0.00000 0.00064 0.00061 2.15812 A2 2.19076 0.00001 0.00000 -0.00053 -0.00056 2.19020 A3 1.93474 -0.00012 0.00000 -0.00038 -0.00041 1.93433 A4 2.02410 -0.00018 0.00000 -0.00038 -0.00038 2.02372 A5 1.88111 -0.00004 0.00000 -0.00005 -0.00005 1.88106 A6 1.90529 -0.00008 0.00000 -0.00104 -0.00104 1.90425 A7 1.89816 0.00004 0.00000 0.00030 0.00030 1.89846 A8 1.95003 0.00006 0.00000 0.00068 0.00068 1.95070 A9 1.95299 0.00008 0.00000 0.00036 0.00036 1.95334 A10 1.87546 -0.00005 0.00000 -0.00028 -0.00028 1.87518 A11 1.94198 0.00000 0.00000 0.00002 0.00002 1.94200 A12 1.94029 0.00000 0.00000 0.00002 0.00002 1.94031 A13 1.94046 -0.00000 0.00000 -0.00002 -0.00002 1.94044 A14 1.88033 -0.00000 0.00000 -0.00001 -0.00001 1.88033 A15 1.88033 0.00000 0.00000 -0.00000 -0.00000 1.88033 A16 1.87754 -0.00000 0.00000 -0.00000 -0.00000 1.87754 A17 1.96856 0.00000 0.00000 0.00004 0.00004 1.96859 A18 1.91027 -0.00000 0.00000 -0.00003 -0.00003 1.91025 A19 1.90992 0.00001 0.00000 0.00005 0.00005 1.90996 A20 1.90952 0.00000 0.00000 0.00002 0.00002 1.90953 A21 1.90992 -0.00001 0.00000 -0.00006 -0.00006 1.90986 A22 1.85201 -0.00000 0.00000 -0.00002 -0.00002 1.85200 A23 1.95988 -0.00004 0.00000 -0.00015 -0.00015 1.95973 A24 1.90272 0.00000 0.00000 0.00004 0.00004 1.90276 A25 1.90117 0.00006 0.00000 0.00036 0.00036 1.90153 A26 1.91898 0.00001 0.00000 -0.00020 -0.00020 1.91878 A27 1.91807 -0.00001 0.00000 -0.00003 -0.00003 1.91804 A28 1.86023 -0.00001 0.00000 -0.00001 -0.00001 1.86021 A29 1.91226 -0.00004 0.00000 -0.00065 -0.00065 1.91161 A30 1.91546 -0.00024 0.00000 0.00018 0.00018 1.91564 A31 1.92749 0.00026 0.00000 0.00049 0.00049 1.92798 A32 1.90999 0.00007 0.00000 0.00000 0.00000 1.90999 A33 1.92499 -0.00007 0.00000 -0.00030 -0.00030 1.92469 A34 1.87325 0.00002 0.00000 0.00030 0.00030 1.87355 D1 -0.25133 0.00541 0.00000 0.00000 0.00000 -0.25133 D2 2.90949 0.00389 0.00000 0.01409 0.01410 2.92359 D3 -0.16200 -0.00074 0.00000 0.01405 0.01405 -0.14795 D4 1.93559 -0.00083 0.00000 0.01376 0.01376 1.94935 D5 -2.28580 -0.00079 0.00000 0.01454 0.01454 -2.27126 D6 2.95992 0.00082 0.00000 -0.00035 -0.00035 2.95957 D7 -1.22568 0.00072 0.00000 -0.00064 -0.00064 -1.22632 D8 0.83612 0.00076 0.00000 0.00013 0.00014 0.83626 D9 -3.01743 -0.00007 0.00000 -0.02228 -0.02228 -3.03970 D10 1.14455 -0.00006 0.00000 -0.02245 -0.02245 1.12210 D11 -0.89682 0.00002 0.00000 -0.02170 -0.02170 -0.91853 D12 -3.13987 0.00005 0.00000 -0.00035 -0.00035 -3.14022 D13 1.01232 0.00006 0.00000 -0.00003 -0.00003 1.01229 D14 -1.01112 0.00004 0.00000 -0.00024 -0.00024 -1.01136 D15 -1.04672 -0.00004 0.00000 -0.00126 -0.00126 -1.04798 D16 3.10547 -0.00003 0.00000 -0.00094 -0.00094 3.10453 D17 1.08203 -0.00005 0.00000 -0.00115 -0.00115 1.08088 D18 1.05718 -0.00001 0.00000 -0.00090 -0.00090 1.05628 D19 -1.07382 -0.00000 0.00000 -0.00058 -0.00058 -1.07440 D20 -3.09726 -0.00002 0.00000 -0.00078 -0.00078 -3.09804 D21 3.14151 -0.00000 0.00000 -0.00002 -0.00002 3.14149 D22 -1.01156 -0.00000 0.00000 0.00001 0.00001 -1.01155 D23 1.01113 0.00000 0.00000 0.00001 0.00001 1.01113 D24 -1.04580 -0.00000 0.00000 0.00000 0.00000 -1.04580 D25 1.08431 0.00000 0.00000 0.00003 0.00003 1.08434 D26 3.10700 0.00000 0.00000 0.00002 0.00002 3.10702 D27 1.04552 -0.00000 0.00000 -0.00001 -0.00001 1.04551 D28 -3.10755 0.00000 0.00000 0.00002 0.00002 -3.10753 D29 -1.08486 0.00000 0.00000 0.00001 0.00001 -1.08485 D30 3.14111 0.00002 0.00000 0.00014 0.00014 3.14124 D31 -1.02035 -0.00000 0.00000 -0.00005 -0.00005 -1.02040 D32 1.02200 -0.00002 0.00000 -0.00020 -0.00020 1.02180 D33 1.01057 0.00002 0.00000 0.00013 0.00013 1.01070 D34 3.13230 -0.00000 0.00000 -0.00005 -0.00005 3.13224 D35 -1.10854 -0.00002 0.00000 -0.00020 -0.00020 -1.10874 D36 -1.01170 0.00002 0.00000 0.00018 0.00018 -1.01152 D37 1.11003 0.00000 0.00000 -0.00001 -0.00001 1.11002 D38 -3.13081 -0.00001 0.00000 -0.00016 -0.00016 -3.13096 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.037630 0.001800 NO RMS Displacement 0.011535 0.001200 NO Predicted change in Energy=-1.247424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236243 1.075607 2.402629 2 6 0 0.066199 0.164155 1.664347 3 8 0 1.313633 -0.356813 1.587464 4 6 0 2.365458 0.427982 2.193933 5 6 0 6.227225 -0.165197 2.163415 6 6 0 4.885789 0.505290 2.476531 7 6 0 3.690632 -0.246945 1.875835 8 6 0 -0.882211 -0.574670 0.748196 9 1 0 -1.906970 -0.266987 0.959462 10 1 0 -0.641113 -0.346928 -0.296236 11 1 0 -0.776245 -1.655852 0.879200 12 1 0 2.189790 0.489675 3.273581 13 1 0 2.319522 1.447604 1.794910 14 1 0 3.802990 -0.319010 0.785910 15 1 0 3.667079 -1.276389 2.257192 16 1 0 4.759812 0.580737 3.565641 17 1 0 4.895711 1.537227 2.098427 18 1 0 7.062057 0.391545 2.603285 19 1 0 6.261360 -1.187143 2.559986 20 1 0 6.397909 -0.223888 1.081626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211312 0.000000 3 O 2.262396 1.354035 0.000000 4 C 2.689204 2.374165 1.445699 0.000000 5 C 6.585837 6.189975 4.950942 3.907178 0.000000 6 C 5.154215 4.899435 3.780735 2.537303 1.532007 7 C 4.176961 3.653799 2.396947 1.520789 2.554152 8 C 2.424425 1.511514 2.360839 3.693619 7.260482 9 H 2.583915 2.139192 3.282490 4.501171 8.223442 10 H 3.077563 2.146015 2.714674 3.980062 7.297738 11 H 3.173847 2.153739 2.560611 3.992642 7.274604 12 H 2.643390 2.684257 2.080189 1.095584 4.238185 13 H 2.653233 2.596489 2.076239 1.095882 4.243473 14 H 4.568823 3.868942 2.615496 2.146398 2.792507 15 H 4.559492 3.923388 2.613975 2.145484 2.792471 16 H 5.153452 5.081188 4.082688 2.763666 2.162396 17 H 5.161646 5.039637 4.084085 2.764367 2.162267 18 H 7.333035 7.062248 5.885263 4.714546 1.095624 19 H 6.882125 6.403765 5.110308 4.233282 1.096726 20 H 6.888085 6.370298 5.111106 4.233536 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534631 0.000000 8 C 6.117456 4.721214 0.000000 9 H 7.002820 5.672151 1.090612 0.000000 10 H 6.241887 4.846845 1.095825 1.784814 0.000000 11 H 6.267426 4.788663 1.094233 1.792744 1.764424 12 H 2.811395 2.179181 4.116745 4.765619 4.632225 13 H 2.817496 2.181281 3.928905 4.636921 4.044576 14 H 2.170282 1.098069 4.692322 5.712834 4.574043 15 H 2.169733 1.098064 4.844122 5.811456 5.093566 16 H 1.098965 2.164174 6.411349 7.208107 6.704078 17 H 1.099070 2.164493 6.298223 7.129439 6.319879 18 H 2.182922 3.507615 8.215006 9.142170 8.263861 19 H 2.182542 2.821467 7.395154 8.374365 7.517187 20 H 2.182652 2.821462 7.296189 8.305890 7.173666 11 12 13 14 15 11 H 0.000000 12 H 4.374210 0.000000 13 H 4.478140 1.766614 0.000000 14 H 4.771294 3.073255 2.517872 0.000000 15 H 4.667546 2.516826 3.074045 1.760602 0.000000 16 H 6.547307 2.588167 3.137190 3.074405 2.520917 17 H 6.622186 3.130552 2.595554 2.522371 3.074277 18 H 8.282710 4.919138 4.925482 3.798587 3.798376 19 H 7.250698 4.460787 4.802637 3.153504 2.613416 20 H 7.318469 4.798136 4.464963 2.613446 3.153910 16 17 18 19 20 16 H 0.000000 17 H 1.756718 0.000000 18 H 2.502450 2.502104 0.000000 19 H 2.528120 3.082244 1.770663 0.000000 20 H 3.082388 2.528242 1.770677 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9108951 0.7072506 0.6559677 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2592228386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000422 0.010811 -0.001818 Rot= 0.999998 -0.002059 -0.000125 -0.000442 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.333545154 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001083393 0.003129594 -0.003439201 2 6 -0.001861783 -0.005512264 0.006637980 3 8 0.001334903 0.004130789 -0.006415546 4 6 -0.000547272 -0.001765763 0.003210201 5 6 -0.000004777 0.000002179 0.000001129 6 6 0.000004947 -0.000001358 0.000000043 7 6 0.000002170 0.000000021 -0.000003019 8 6 -0.000011657 0.000006054 0.000008804 9 1 0.000000538 0.000001501 -0.000001396 10 1 0.000000829 -0.000001189 -0.000001728 11 1 0.000000086 0.000000435 -0.000000241 12 1 -0.000001321 0.000001624 -0.000001161 13 1 0.000000446 0.000005719 0.000005280 14 1 -0.000000093 0.000000853 0.000000645 15 1 -0.000000486 0.000000108 -0.000000489 16 1 -0.000000606 0.000000156 0.000000045 17 1 -0.000000677 0.000000374 -0.000000132 18 1 0.000000326 0.000000370 0.000000060 19 1 0.000000709 0.000000328 -0.000000455 20 1 0.000000324 0.000000467 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637980 RMS 0.001705081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005653669 RMS 0.000752076 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-05 DEPred=-1.25D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 6.5430D-01 1.4327D-01 Trust test= 9.90D-01 RLast= 4.78D-02 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00170 0.00223 0.00247 0.00290 Eigenvalues --- 0.03535 0.03948 0.04092 0.04142 0.04566 Eigenvalues --- 0.05081 0.05416 0.05483 0.05778 0.06103 Eigenvalues --- 0.06466 0.07300 0.08230 0.10565 0.10816 Eigenvalues --- 0.12609 0.13552 0.14029 0.14230 0.14367 Eigenvalues --- 0.14953 0.15569 0.16708 0.17323 0.19538 Eigenvalues --- 0.20609 0.21805 0.23809 0.25701 0.27276 Eigenvalues --- 0.29634 0.30161 0.32857 0.33896 0.34116 Eigenvalues --- 0.34351 0.34478 0.34612 0.34780 0.34831 Eigenvalues --- 0.34867 0.34988 0.35159 0.35554 0.35731 Eigenvalues --- 0.36844 0.43223 0.898491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.28230410D-08 EMin= 7.05516892D-04 Quartic linear search produced a step of -0.00616. Iteration 1 RMS(Cart)= 0.00131382 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28905 -0.00001 -0.00000 -0.00000 -0.00001 2.28904 R2 2.55876 -0.00000 0.00001 -0.00005 -0.00004 2.55872 R3 2.85635 -0.00000 -0.00000 0.00001 0.00001 2.85636 R4 2.73198 -0.00000 0.00000 0.00001 0.00001 2.73198 R5 2.87388 0.00000 -0.00000 0.00001 0.00001 2.87388 R6 2.07035 -0.00000 0.00000 0.00002 0.00002 2.07037 R7 2.07092 0.00000 0.00000 -0.00001 -0.00001 2.07091 R8 2.89507 -0.00000 -0.00000 -0.00002 -0.00002 2.89506 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R11 2.07254 0.00000 0.00000 0.00000 0.00000 2.07255 R12 2.90003 0.00000 0.00000 0.00000 0.00000 2.90003 R13 2.07674 0.00000 -0.00000 0.00000 0.00000 2.07674 R14 2.07694 0.00000 0.00000 -0.00000 0.00000 2.07694 R15 2.07505 -0.00000 -0.00000 -0.00000 -0.00000 2.07505 R16 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07504 R17 2.06096 -0.00000 0.00000 -0.00001 -0.00001 2.06095 R18 2.07081 0.00000 0.00000 -0.00001 -0.00001 2.07080 R19 2.06780 -0.00000 0.00000 0.00002 0.00002 2.06782 A1 2.15812 -0.00004 -0.00000 0.00007 0.00006 2.15819 A2 2.19020 0.00007 0.00000 -0.00014 -0.00014 2.19006 A3 1.93433 0.00003 0.00000 0.00007 0.00008 1.93440 A4 2.02372 -0.00002 0.00000 -0.00009 -0.00008 2.02363 A5 1.88106 -0.00000 0.00000 0.00001 0.00001 1.88107 A6 1.90425 -0.00000 0.00001 -0.00005 -0.00004 1.90421 A7 1.89846 0.00000 -0.00000 0.00008 0.00007 1.89853 A8 1.95070 0.00000 -0.00000 -0.00002 -0.00002 1.95068 A9 1.95334 -0.00000 -0.00000 0.00005 0.00005 1.95339 A10 1.87518 -0.00000 0.00000 -0.00007 -0.00007 1.87511 A11 1.94200 0.00000 -0.00000 0.00000 0.00000 1.94200 A12 1.94031 0.00000 -0.00000 0.00001 0.00001 1.94032 A13 1.94044 0.00000 0.00000 0.00000 0.00000 1.94044 A14 1.88033 -0.00000 0.00000 -0.00001 -0.00001 1.88032 A15 1.88033 -0.00000 0.00000 -0.00000 -0.00000 1.88033 A16 1.87754 -0.00000 0.00000 -0.00000 -0.00000 1.87754 A17 1.96859 -0.00000 -0.00000 0.00000 0.00000 1.96859 A18 1.91025 0.00000 0.00000 0.00001 0.00001 1.91026 A19 1.90996 0.00000 -0.00000 0.00000 0.00000 1.90997 A20 1.90953 -0.00000 -0.00000 -0.00001 -0.00001 1.90953 A21 1.90986 -0.00000 0.00000 -0.00001 -0.00001 1.90985 A22 1.85200 -0.00000 0.00000 -0.00000 -0.00000 1.85200 A23 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A24 1.90276 -0.00000 -0.00000 -0.00001 -0.00001 1.90275 A25 1.90153 -0.00000 -0.00000 0.00001 0.00001 1.90154 A26 1.91878 -0.00000 0.00000 0.00000 0.00000 1.91878 A27 1.91804 0.00000 0.00000 0.00000 0.00000 1.91804 A28 1.86021 0.00000 0.00000 0.00000 0.00000 1.86021 A29 1.91161 -0.00000 0.00000 -0.00004 -0.00004 1.91158 A30 1.91564 0.00000 -0.00000 0.00010 0.00010 1.91574 A31 1.92798 0.00000 -0.00000 -0.00005 -0.00005 1.92793 A32 1.90999 -0.00000 -0.00000 0.00008 0.00008 1.91007 A33 1.92469 0.00000 0.00000 -0.00005 -0.00005 1.92464 A34 1.87355 -0.00000 -0.00000 -0.00003 -0.00003 1.87352 D1 -0.25133 0.00565 -0.00000 0.00000 0.00000 -0.25133 D2 2.92359 0.00345 -0.00009 0.00019 0.00010 2.92370 D3 -0.14795 -0.00112 -0.00009 0.00144 0.00135 -0.14659 D4 1.94935 -0.00112 -0.00008 0.00157 0.00149 1.95084 D5 -2.27126 -0.00112 -0.00009 0.00156 0.00147 -2.26979 D6 2.95957 0.00113 0.00000 0.00125 0.00125 2.96082 D7 -1.22632 0.00113 0.00000 0.00138 0.00139 -1.22493 D8 0.83626 0.00113 -0.00000 0.00137 0.00137 0.83763 D9 -3.03970 0.00000 0.00014 0.00192 0.00206 -3.03764 D10 1.12210 0.00000 0.00014 0.00196 0.00210 1.12421 D11 -0.91853 0.00000 0.00013 0.00203 0.00217 -0.91636 D12 -3.14022 0.00000 0.00000 0.00019 0.00019 -3.14003 D13 1.01229 0.00000 0.00000 0.00020 0.00020 1.01248 D14 -1.01136 0.00000 0.00000 0.00020 0.00020 -1.01116 D15 -1.04798 0.00000 0.00001 0.00012 0.00013 -1.04785 D16 3.10453 0.00000 0.00001 0.00014 0.00014 3.10467 D17 1.08088 0.00000 0.00001 0.00013 0.00014 1.08102 D18 1.05628 -0.00000 0.00001 0.00006 0.00006 1.05634 D19 -1.07440 -0.00000 0.00000 0.00007 0.00007 -1.07432 D20 -3.09804 -0.00000 0.00000 0.00007 0.00007 -3.09797 D21 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D22 -1.01155 -0.00000 -0.00000 0.00000 0.00000 -1.01155 D23 1.01113 0.00000 -0.00000 0.00001 0.00001 1.01114 D24 -1.04580 -0.00000 -0.00000 0.00000 0.00000 -1.04580 D25 1.08434 -0.00000 -0.00000 0.00000 0.00000 1.08434 D26 3.10702 0.00000 -0.00000 0.00001 0.00001 3.10703 D27 1.04551 -0.00000 0.00000 0.00000 0.00000 1.04552 D28 -3.10753 -0.00000 -0.00000 0.00000 0.00000 -3.10753 D29 -1.08485 0.00000 -0.00000 0.00001 0.00001 -1.08484 D30 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14125 D31 -1.02040 -0.00000 0.00000 -0.00002 -0.00002 -1.02041 D32 1.02180 0.00000 0.00000 -0.00001 -0.00001 1.02179 D33 1.01070 -0.00000 -0.00000 -0.00001 -0.00001 1.01069 D34 3.13224 -0.00000 0.00000 -0.00003 -0.00003 3.13222 D35 -1.10874 -0.00000 0.00000 -0.00002 -0.00002 -1.10876 D36 -1.01152 -0.00000 -0.00000 0.00000 0.00000 -1.01152 D37 1.11002 -0.00000 0.00000 -0.00002 -0.00002 1.11000 D38 -3.13096 0.00000 0.00000 -0.00001 -0.00001 -3.13098 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004957 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.539498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236040 1.077041 2.400890 2 6 0 0.066356 0.164553 1.663876 3 8 0 1.313462 -0.357359 1.588457 4 6 0 2.365327 0.427476 2.194813 5 6 0 6.227208 -0.164870 2.162870 6 6 0 4.885727 0.505165 2.476722 7 6 0 3.690555 -0.247008 1.875977 8 6 0 -0.882046 -0.574675 0.748032 9 1 0 -1.906582 -0.265010 0.957457 10 1 0 -0.639319 -0.349551 -0.296586 11 1 0 -0.777913 -1.655750 0.881448 12 1 0 2.190038 0.488678 3.274559 13 1 0 2.318989 1.447274 1.796303 14 1 0 3.802603 -0.318464 0.785981 15 1 0 3.667336 -1.276661 2.256790 16 1 0 4.760039 0.580020 3.565907 17 1 0 4.895314 1.537300 2.099152 18 1 0 7.062051 0.391816 2.602792 19 1 0 6.261681 -1.187019 2.558891 20 1 0 6.397597 -0.222955 1.081001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211309 0.000000 3 O 2.262412 1.354014 0.000000 4 C 2.689148 2.374088 1.445703 0.000000 5 C 6.585786 6.189799 4.950950 3.907175 0.000000 6 C 5.154153 4.899293 3.780746 2.537306 1.531999 7 C 4.176936 3.653654 2.396960 1.520794 2.554146 8 C 2.424342 1.511521 2.360888 3.693632 7.260248 9 H 2.583663 2.139167 3.282586 4.501088 8.223235 10 H 3.078015 2.146088 2.714185 3.979792 7.296042 11 H 3.173401 2.153714 2.561157 3.993084 7.275747 12 H 2.644867 2.685029 2.080169 1.095592 4.238127 13 H 2.651560 2.595625 2.076292 1.095877 4.243531 14 H 4.567932 3.868274 2.615588 2.146391 2.792512 15 H 4.560375 3.923736 2.613907 2.145496 2.792463 16 H 5.154134 5.081436 4.082632 2.763659 2.162397 17 H 5.160783 5.039121 4.084141 2.764361 2.162263 18 H 7.332969 7.062079 5.885271 4.714545 1.095624 19 H 6.882682 6.403893 5.110279 4.233287 1.096727 20 H 6.887469 6.369813 5.111164 4.233537 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534631 0.000000 8 C 6.117322 4.721049 0.000000 9 H 7.002628 5.672032 1.090608 0.000000 10 H 6.240826 4.845447 1.095821 1.784860 0.000000 11 H 6.268274 4.789661 1.094242 1.792715 1.764406 12 H 2.811326 2.179178 4.117251 4.766477 4.632598 13 H 2.817567 2.181315 3.928585 4.635842 4.044794 14 H 2.170282 1.098067 4.691803 5.712009 4.572045 15 H 2.169735 1.098063 4.844173 5.812079 5.091811 16 H 1.098966 2.164171 6.411463 7.208462 6.703434 17 H 1.099070 2.164488 6.297924 7.128645 6.319172 18 H 2.182918 3.507612 8.214799 9.141932 8.262392 19 H 2.182541 2.821467 7.395066 8.374676 7.515245 20 H 2.182647 2.821460 7.295736 8.305204 7.171608 11 12 13 14 15 11 H 0.000000 12 H 4.374275 0.000000 13 H 4.478451 1.766572 0.000000 14 H 4.772690 3.073249 2.517874 0.000000 15 H 4.668566 2.516880 3.074071 1.760602 0.000000 16 H 6.547816 2.588075 3.137252 3.074402 2.520923 17 H 6.622981 3.130449 2.595626 2.522359 3.074274 18 H 8.283754 4.919062 4.925551 3.798592 3.798371 19 H 7.251855 4.460764 4.802693 3.153515 2.613413 20 H 7.319881 4.798090 4.465015 2.613456 3.153902 16 17 18 19 20 16 H 0.000000 17 H 1.756718 0.000000 18 H 2.502453 2.502107 0.000000 19 H 2.528129 3.082244 1.770660 0.000000 20 H 3.082390 2.528237 1.770676 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9100821 0.7072770 0.6559923 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2612776465 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000211 -0.000854 -0.000340 Rot= 1.000000 0.000211 0.000030 0.000053 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.333545182 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001106003 0.003134566 -0.003428210 2 6 -0.001910995 -0.005512972 0.006630189 3 8 0.001345093 0.004137594 -0.006417762 4 6 -0.000539925 -0.001760222 0.003215167 5 6 -0.000000252 0.000000709 -0.000000048 6 6 0.000000426 0.000000260 -0.000000025 7 6 -0.000000879 0.000000145 0.000000288 8 6 -0.000000591 -0.000001824 0.000003174 9 1 -0.000000008 0.000000677 -0.000001308 10 1 0.000000900 -0.000000325 -0.000000659 11 1 0.000000144 -0.000000279 -0.000000468 12 1 -0.000000188 -0.000000378 0.000000439 13 1 0.000000034 -0.000000024 -0.000000129 14 1 -0.000000070 0.000000369 -0.000000300 15 1 0.000000163 -0.000000076 -0.000000388 16 1 0.000000328 -0.000000050 0.000000159 17 1 -0.000000234 0.000000348 0.000000256 18 1 0.000000005 0.000000499 -0.000000095 19 1 0.000000023 0.000000293 -0.000000206 20 1 0.000000023 0.000000690 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006630189 RMS 0.001706113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005652634 RMS 0.000751907 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-08 DEPred=-2.54D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.02D-03 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00056 0.00180 0.00223 0.00247 0.00290 Eigenvalues --- 0.03534 0.03948 0.04105 0.04143 0.04566 Eigenvalues --- 0.05083 0.05416 0.05483 0.05776 0.06095 Eigenvalues --- 0.06469 0.07300 0.08233 0.10587 0.10817 Eigenvalues --- 0.12606 0.13697 0.14039 0.14230 0.14369 Eigenvalues --- 0.14955 0.15572 0.16708 0.17325 0.19573 Eigenvalues --- 0.20611 0.22577 0.23824 0.25851 0.27276 Eigenvalues --- 0.29650 0.30184 0.32946 0.33891 0.34127 Eigenvalues --- 0.34352 0.34480 0.34612 0.34781 0.34831 Eigenvalues --- 0.34869 0.34992 0.35161 0.35569 0.35822 Eigenvalues --- 0.36834 0.43355 0.898881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.16642817D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41159 -0.41159 Iteration 1 RMS(Cart)= 0.00041420 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28904 -0.00000 -0.00000 -0.00000 -0.00000 2.28904 R2 2.55872 0.00000 -0.00002 0.00002 0.00000 2.55872 R3 2.85636 -0.00000 0.00001 -0.00001 -0.00000 2.85636 R4 2.73198 0.00000 0.00000 -0.00001 -0.00000 2.73198 R5 2.87388 -0.00000 0.00000 -0.00001 -0.00000 2.87388 R6 2.07037 0.00000 0.00001 -0.00001 0.00000 2.07037 R7 2.07091 0.00000 -0.00000 0.00001 0.00000 2.07091 R8 2.89506 -0.00000 -0.00001 0.00000 -0.00000 2.89506 R9 2.07043 0.00000 0.00000 -0.00000 0.00000 2.07043 R10 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 R11 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R12 2.90003 0.00000 0.00000 0.00000 0.00000 2.90004 R13 2.07674 0.00000 0.00000 -0.00000 0.00000 2.07674 R14 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 R15 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 R16 2.07504 0.00000 -0.00000 0.00000 0.00000 2.07504 R17 2.06095 0.00000 -0.00000 -0.00000 -0.00000 2.06095 R18 2.07080 0.00000 -0.00000 -0.00001 -0.00001 2.07079 R19 2.06782 -0.00000 0.00001 0.00001 0.00001 2.06783 A1 2.15819 -0.00006 0.00003 -0.00002 0.00000 2.15819 A2 2.19006 0.00011 -0.00006 0.00005 -0.00000 2.19006 A3 1.93440 0.00002 0.00003 -0.00003 -0.00000 1.93440 A4 2.02363 0.00000 -0.00003 0.00005 0.00001 2.02365 A5 1.88107 -0.00000 0.00000 -0.00001 -0.00000 1.88106 A6 1.90421 -0.00000 -0.00002 0.00002 0.00000 1.90421 A7 1.89853 0.00000 0.00003 -0.00003 0.00000 1.89854 A8 1.95068 0.00000 -0.00001 0.00001 0.00000 1.95069 A9 1.95339 -0.00000 0.00002 -0.00003 -0.00001 1.95338 A10 1.87511 0.00000 -0.00003 0.00003 -0.00000 1.87510 A11 1.94200 0.00000 0.00000 -0.00000 0.00000 1.94200 A12 1.94032 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A13 1.94044 0.00000 0.00000 -0.00000 -0.00000 1.94044 A14 1.88032 0.00000 -0.00000 0.00000 0.00000 1.88032 A15 1.88033 -0.00000 -0.00000 0.00000 -0.00000 1.88033 A16 1.87754 0.00000 -0.00000 0.00000 0.00000 1.87754 A17 1.96859 -0.00000 0.00000 -0.00000 -0.00000 1.96859 A18 1.91026 -0.00000 0.00000 -0.00001 -0.00000 1.91026 A19 1.90997 0.00000 0.00000 -0.00000 0.00000 1.90997 A20 1.90953 0.00000 -0.00000 0.00000 0.00000 1.90953 A21 1.90985 -0.00000 -0.00000 0.00000 -0.00000 1.90985 A22 1.85200 -0.00000 -0.00000 0.00000 -0.00000 1.85200 A23 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A24 1.90275 -0.00000 -0.00001 0.00000 -0.00000 1.90275 A25 1.90154 -0.00000 0.00000 -0.00000 -0.00000 1.90154 A26 1.91878 0.00000 0.00000 -0.00000 0.00000 1.91878 A27 1.91804 0.00000 0.00000 0.00000 0.00000 1.91804 A28 1.86021 -0.00000 0.00000 -0.00000 -0.00000 1.86021 A29 1.91158 0.00000 -0.00002 0.00002 0.00000 1.91158 A30 1.91574 -0.00000 0.00004 0.00002 0.00006 1.91580 A31 1.92793 0.00000 -0.00002 -0.00004 -0.00006 1.92787 A32 1.91007 -0.00000 0.00003 0.00004 0.00007 1.91014 A33 1.92464 0.00000 -0.00002 -0.00002 -0.00004 1.92460 A34 1.87352 -0.00000 -0.00001 -0.00001 -0.00003 1.87349 D1 -0.25133 0.00565 0.00000 0.00000 0.00000 -0.25133 D2 2.92370 0.00345 0.00004 0.00005 0.00009 2.92379 D3 -0.14659 -0.00112 0.00056 0.00071 0.00127 -0.14533 D4 1.95084 -0.00112 0.00061 0.00077 0.00139 1.95223 D5 -2.26979 -0.00112 0.00061 0.00075 0.00136 -2.26843 D6 2.96082 0.00113 0.00051 0.00066 0.00118 2.96200 D7 -1.22493 0.00113 0.00057 0.00073 0.00130 -1.22363 D8 0.83763 0.00112 0.00057 0.00070 0.00127 0.83890 D9 -3.03764 -0.00000 0.00085 -0.00091 -0.00007 -3.03771 D10 1.12421 -0.00000 0.00087 -0.00094 -0.00007 1.12413 D11 -0.91636 -0.00000 0.00089 -0.00096 -0.00007 -0.91643 D12 -3.14003 -0.00000 0.00008 -0.00008 0.00000 -3.14003 D13 1.01248 -0.00000 0.00008 -0.00008 0.00000 1.01249 D14 -1.01116 0.00000 0.00008 -0.00008 0.00000 -1.01116 D15 -1.04785 -0.00000 0.00005 -0.00005 0.00001 -1.04784 D16 3.10467 -0.00000 0.00006 -0.00005 0.00001 3.10467 D17 1.08102 0.00000 0.00006 -0.00005 0.00001 1.08103 D18 1.05634 0.00000 0.00003 -0.00002 0.00000 1.05634 D19 -1.07432 0.00000 0.00003 -0.00003 0.00000 -1.07432 D20 -3.09797 0.00000 0.00003 -0.00003 0.00000 -3.09796 D21 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D22 -1.01155 0.00000 0.00000 -0.00000 -0.00000 -1.01155 D23 1.01114 -0.00000 0.00000 -0.00001 -0.00000 1.01114 D24 -1.04580 -0.00000 0.00000 -0.00000 -0.00000 -1.04580 D25 1.08434 0.00000 0.00000 -0.00000 -0.00000 1.08434 D26 3.10703 -0.00000 0.00000 -0.00001 -0.00000 3.10703 D27 1.04552 -0.00000 0.00000 -0.00001 -0.00000 1.04551 D28 -3.10753 0.00000 0.00000 -0.00000 -0.00000 -3.10753 D29 -1.08484 -0.00000 0.00000 -0.00001 -0.00000 -1.08484 D30 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D31 -1.02041 -0.00000 -0.00001 0.00000 -0.00000 -1.02042 D32 1.02179 -0.00000 -0.00001 0.00000 -0.00000 1.02179 D33 1.01069 0.00000 -0.00000 0.00000 -0.00000 1.01069 D34 3.13222 0.00000 -0.00001 0.00001 -0.00000 3.13222 D35 -1.10876 0.00000 -0.00001 0.00001 -0.00000 -1.10876 D36 -1.01152 0.00000 0.00000 -0.00000 -0.00000 -1.01152 D37 1.11000 -0.00000 -0.00001 0.00001 -0.00000 1.11000 D38 -3.13098 -0.00000 -0.00001 0.00000 -0.00000 -3.13098 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.273076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2113 -DE/DX = 0.0 ! ! R2 R(2,3) 1.354 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4457 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0959 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0942 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.655 -DE/DX = -0.0001 ! ! A2 A(1,2,8) 125.4814 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 110.8331 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9456 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7772 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1032 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.778 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.7659 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.9209 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4358 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2686 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1719 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1793 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7346 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7347 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5749 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7922 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4496 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4332 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4078 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4264 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1117 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2843 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0195 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.95 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9382 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.8955 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5824 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.5253 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.7639 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.4623 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.4391 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2738 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3445 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -14.4 -DE/DX = 0.0057 ! ! D2 D(8,2,3,4) 167.5156 -DE/DX = 0.0034 ! ! D3 D(1,2,8,9) -8.3993 -DE/DX = -0.0011 ! ! D4 D(1,2,8,10) 111.7748 -DE/DX = -0.0011 ! ! D5 D(1,2,8,11) -130.0492 -DE/DX = -0.0011 ! ! D6 D(3,2,8,9) 169.6426 -DE/DX = 0.0011 ! ! D7 D(3,2,8,10) -70.1833 -DE/DX = 0.0011 ! ! D8 D(3,2,8,11) 47.9927 -DE/DX = 0.0011 ! ! D9 D(2,3,4,7) -174.0441 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 64.4122 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -52.5037 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9107 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0111 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9352 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.0374 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.8843 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.9381 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.524 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5542 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5005 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9944 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9575 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9342 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.92 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1282 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0198 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9036 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0482 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1566 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9801 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4655 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5443 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9084 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4628 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5274 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9559 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5985 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.3918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370250 RMS(Int)= 0.00405667 Iteration 2 RMS(Cart)= 0.00016097 RMS(Int)= 0.00405512 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00405512 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405512 Iteration 1 RMS(Cart)= 0.00519269 RMS(Int)= 0.00153740 Iteration 2 RMS(Cart)= 0.00196865 RMS(Int)= 0.00170879 Iteration 3 RMS(Cart)= 0.00074643 RMS(Int)= 0.00184983 Iteration 4 RMS(Cart)= 0.00028303 RMS(Int)= 0.00191154 Iteration 5 RMS(Cart)= 0.00010732 RMS(Int)= 0.00193598 Iteration 6 RMS(Cart)= 0.00004069 RMS(Int)= 0.00194539 Iteration 7 RMS(Cart)= 0.00001543 RMS(Int)= 0.00194898 Iteration 8 RMS(Cart)= 0.00000585 RMS(Int)= 0.00195034 Iteration 9 RMS(Cart)= 0.00000222 RMS(Int)= 0.00195086 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00195106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.221346 1.114901 2.355025 2 6 0 0.069065 0.173564 1.650084 3 8 0 1.316444 -0.347054 1.570327 4 6 0 2.366218 0.427673 2.193101 5 6 0 6.228185 -0.164282 2.164689 6 6 0 4.885636 0.500588 2.484898 7 6 0 3.692531 -0.241561 1.867779 8 6 0 -0.888166 -0.584766 0.759348 9 1 0 -1.909800 -0.263155 0.964925 10 1 0 -0.649078 -0.390105 -0.292231 11 1 0 -0.789927 -1.662397 0.922125 12 1 0 2.187223 0.471155 3.273108 13 1 0 2.321253 1.453889 1.811226 14 1 0 3.808317 -0.295114 0.777138 15 1 0 3.668003 -1.277336 2.231554 16 1 0 4.756212 0.557558 3.574737 17 1 0 4.896521 1.538792 2.124357 18 1 0 7.061516 0.385065 2.616555 19 1 0 6.261296 -1.192805 2.543996 20 1 0 6.402283 -0.204610 1.082593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211361 0.000000 3 O 2.262269 1.354016 0.000000 4 C 2.682161 2.374100 1.445709 0.000000 5 C 6.577916 6.189808 4.950947 3.907174 0.000000 6 C 5.145436 4.899308 3.780750 2.537308 1.532000 7 C 4.170831 3.653659 2.396956 1.520794 2.554147 8 C 2.424810 1.511544 2.361037 3.697525 7.265964 9 H 2.585013 2.139175 3.283625 4.502220 8.226542 10 H 3.075055 2.146169 2.708183 3.992198 7.306449 11 H 3.176455 2.153727 2.566532 3.993122 7.283008 12 H 2.656781 2.685025 2.080189 1.095602 4.238130 13 H 2.622106 2.595679 2.076312 1.095887 4.243528 14 H 4.551489 3.868295 2.615584 2.146398 2.792521 15 H 4.567831 3.923720 2.613901 2.145503 2.792470 16 H 5.155038 5.081446 4.082645 2.763669 2.162404 17 H 5.140569 5.039158 4.084155 2.764371 2.162272 18 H 7.324011 7.062094 5.885274 4.714547 1.095630 19 H 6.883739 6.403887 5.110273 4.233286 1.096736 20 H 6.872602 6.369828 5.111158 4.233537 1.096754 6 7 8 9 10 6 C 0.000000 7 C 1.534640 0.000000 8 C 6.123096 4.725377 0.000000 9 H 7.005110 5.674656 1.090610 0.000000 10 H 6.256105 4.851524 1.095844 1.784930 0.000000 11 H 6.271585 4.796401 1.094274 1.792714 1.764434 12 H 2.811330 2.179189 4.109984 4.759465 4.636595 13 H 2.817566 2.181319 3.944988 4.643950 4.080161 14 H 2.170300 1.098077 4.705440 5.721289 4.584861 15 H 2.169754 1.098073 4.837946 5.809027 5.078766 16 H 1.098975 2.164189 6.410174 7.205582 6.713321 17 H 1.099080 2.164505 6.311525 7.135635 6.349347 18 H 2.182918 3.507618 8.221145 9.145084 8.277390 19 H 2.182548 2.821469 7.393881 8.374038 7.512775 20 H 2.182654 2.821460 7.307506 8.313121 7.186532 11 12 13 14 15 11 H 0.000000 12 H 4.352307 0.000000 13 H 4.492346 1.766587 0.000000 14 H 4.799410 3.073269 2.517878 0.000000 15 H 4.662190 2.516896 3.074086 1.760617 0.000000 16 H 6.536376 2.588079 3.137262 3.074429 2.520948 17 H 6.635410 3.130459 2.595624 2.522379 3.074301 18 H 8.289050 4.919066 4.925549 3.798605 3.798386 19 H 7.250567 4.460767 4.802695 3.153528 2.613414 20 H 7.340216 4.798098 4.465012 2.613456 3.153909 16 17 18 19 20 16 H 0.000000 17 H 1.756733 0.000000 18 H 2.502457 2.502109 0.000000 19 H 2.528136 3.082261 1.770675 0.000000 20 H 3.082407 2.528249 1.770690 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9248115 0.7074275 0.6559282 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2908843712 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.010815 -0.014753 -0.020889 Rot= 0.999983 0.005445 0.001082 0.001627 Ang= 0.66 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334035744 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000577591 0.001878802 -0.002202142 2 6 -0.000595338 -0.002934376 0.003851017 3 8 0.000642346 0.002922598 -0.004531745 4 6 -0.000443569 -0.001201335 0.002172023 5 6 0.000000703 -0.000005831 0.000005223 6 6 -0.000007815 0.000015573 -0.000021568 7 6 -0.000033280 -0.000109309 0.000056434 8 6 -0.000035726 -0.000524191 0.000487490 9 1 0.000015335 -0.000005481 0.000012349 10 1 0.000067873 0.000091065 0.000111746 11 1 -0.000111877 -0.000026159 -0.000076754 12 1 -0.000109943 -0.000014268 0.000030045 13 1 0.000000194 -0.000074184 0.000101228 14 1 -0.000004640 0.000014556 0.000008818 15 1 0.000045370 -0.000016538 -0.000015822 16 1 0.000004661 0.000000820 0.000003601 17 1 -0.000010018 -0.000015290 0.000005921 18 1 -0.000001495 -0.000001350 -0.000002313 19 1 0.000002093 0.000002679 -0.000002900 20 1 -0.000002463 0.000002219 0.000007351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531745 RMS 0.001072107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004033273 RMS 0.000549196 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00056 0.00180 0.00223 0.00247 0.00290 Eigenvalues --- 0.03534 0.03948 0.04105 0.04143 0.04566 Eigenvalues --- 0.05083 0.05416 0.05483 0.05776 0.06095 Eigenvalues --- 0.06470 0.07300 0.08233 0.10586 0.10817 Eigenvalues --- 0.12606 0.13690 0.14038 0.14230 0.14368 Eigenvalues --- 0.14954 0.15571 0.16707 0.17325 0.19574 Eigenvalues --- 0.20612 0.22580 0.23825 0.25855 0.27276 Eigenvalues --- 0.29650 0.30184 0.32945 0.33893 0.34128 Eigenvalues --- 0.34355 0.34481 0.34612 0.34781 0.34831 Eigenvalues --- 0.34869 0.34992 0.35161 0.35570 0.35827 Eigenvalues --- 0.36836 0.43361 0.898881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.44567469D-05 EMin= 5.57339048D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01226330 RMS(Int)= 0.00008671 Iteration 2 RMS(Cart)= 0.00020251 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000561 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28914 0.00004 0.00000 0.00016 0.00016 2.28931 R2 2.55872 -0.00038 0.00000 -0.00102 -0.00102 2.55769 R3 2.85640 -0.00004 0.00000 0.00013 0.00013 2.85653 R4 2.73199 -0.00015 0.00000 -0.00024 -0.00024 2.73176 R5 2.87388 0.00003 0.00000 0.00001 0.00001 2.87389 R6 2.07039 0.00005 0.00000 -0.00003 -0.00003 2.07036 R7 2.07093 -0.00010 0.00000 -0.00014 -0.00014 2.07078 R8 2.89506 -0.00000 0.00000 -0.00000 -0.00000 2.89506 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07253 -0.00000 0.00000 -0.00001 -0.00001 2.07252 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07255 R12 2.90005 -0.00001 0.00000 -0.00002 -0.00002 2.90003 R13 2.07676 0.00000 0.00000 0.00000 0.00000 2.07677 R14 2.07696 -0.00002 0.00000 -0.00005 -0.00005 2.07691 R15 2.07506 -0.00001 0.00000 -0.00001 -0.00001 2.07506 R16 2.07506 0.00001 0.00000 -0.00001 -0.00001 2.07505 R17 2.06095 -0.00001 0.00000 -0.00005 -0.00005 2.06090 R18 2.07084 -0.00008 0.00000 -0.00017 -0.00017 2.07067 R19 2.06788 0.00000 0.00000 -0.00004 -0.00004 2.06784 A1 2.15787 0.00009 0.00000 0.00050 0.00047 2.15834 A2 2.19072 0.00001 0.00000 -0.00042 -0.00045 2.19027 A3 1.93456 -0.00009 0.00000 -0.00021 -0.00024 1.93432 A4 2.02364 -0.00013 0.00000 -0.00046 -0.00046 2.02317 A5 1.88106 -0.00003 0.00000 -0.00001 -0.00001 1.88105 A6 1.90422 -0.00009 0.00000 -0.00104 -0.00104 1.90318 A7 1.89854 0.00005 0.00000 0.00040 0.00040 1.89895 A8 1.95069 0.00005 0.00000 0.00066 0.00066 1.95135 A9 1.95338 0.00006 0.00000 0.00015 0.00015 1.95353 A10 1.87511 -0.00004 0.00000 -0.00021 -0.00021 1.87490 A11 1.94200 0.00000 0.00000 0.00001 0.00001 1.94201 A12 1.94031 0.00000 0.00000 0.00003 0.00003 1.94034 A13 1.94044 -0.00000 0.00000 -0.00002 -0.00002 1.94043 A14 1.88033 -0.00000 0.00000 -0.00001 -0.00001 1.88032 A15 1.88033 0.00000 0.00000 -0.00000 -0.00000 1.88032 A16 1.87754 -0.00000 0.00000 -0.00001 -0.00001 1.87753 A17 1.96859 0.00000 0.00000 0.00004 0.00004 1.96862 A18 1.91026 -0.00001 0.00000 -0.00001 -0.00001 1.91024 A19 1.90997 0.00001 0.00000 0.00004 0.00004 1.91001 A20 1.90953 0.00000 0.00000 0.00001 0.00001 1.90954 A21 1.90985 -0.00001 0.00000 -0.00006 -0.00006 1.90979 A22 1.85200 -0.00000 0.00000 -0.00001 -0.00001 1.85199 A23 1.95972 -0.00003 0.00000 -0.00012 -0.00012 1.95961 A24 1.90275 -0.00001 0.00000 0.00001 0.00001 1.90276 A25 1.90154 0.00005 0.00000 0.00030 0.00030 1.90184 A26 1.91879 0.00001 0.00000 -0.00018 -0.00018 1.91861 A27 1.91804 -0.00001 0.00000 -0.00001 -0.00001 1.91804 A28 1.86021 -0.00001 0.00000 -0.00000 -0.00000 1.86021 A29 1.91156 -0.00003 0.00000 -0.00061 -0.00061 1.91095 A30 1.91580 -0.00024 0.00000 0.00030 0.00030 1.91610 A31 1.92789 0.00025 0.00000 0.00032 0.00032 1.92821 A32 1.91015 0.00006 0.00000 0.00018 0.00018 1.91033 A33 1.92459 -0.00007 0.00000 -0.00037 -0.00037 1.92422 A34 1.87349 0.00002 0.00000 0.00020 0.00020 1.87369 D1 -0.18850 0.00403 0.00000 0.00000 0.00000 -0.18850 D2 2.96215 0.00303 0.00000 0.01388 0.01389 2.97604 D3 -0.15783 -0.00047 0.00000 0.01653 0.01653 -0.14131 D4 1.93972 -0.00056 0.00000 0.01655 0.01655 1.95627 D5 -2.28092 -0.00053 0.00000 0.01718 0.01718 -2.26375 D6 2.97450 0.00056 0.00000 0.00233 0.00234 2.97684 D7 -1.21113 0.00047 0.00000 0.00236 0.00236 -1.20877 D8 0.85141 0.00050 0.00000 0.00299 0.00299 0.85440 D9 -3.03771 -0.00008 0.00000 -0.02502 -0.02502 -3.06272 D10 1.12414 -0.00007 0.00000 -0.02521 -0.02521 1.09893 D11 -0.91644 0.00000 0.00000 -0.02461 -0.02461 -0.94104 D12 -3.14003 0.00006 0.00000 -0.00034 -0.00034 -3.14037 D13 1.01249 0.00007 0.00000 -0.00005 -0.00005 1.01244 D14 -1.01116 0.00005 0.00000 -0.00022 -0.00022 -1.01137 D15 -1.04785 -0.00004 0.00000 -0.00123 -0.00123 -1.04907 D16 3.10467 -0.00003 0.00000 -0.00093 -0.00093 3.10374 D17 1.08103 -0.00004 0.00000 -0.00110 -0.00110 1.07993 D18 1.05634 -0.00002 0.00000 -0.00092 -0.00092 1.05542 D19 -1.07432 -0.00001 0.00000 -0.00063 -0.00063 -1.07495 D20 -3.09796 -0.00002 0.00000 -0.00080 -0.00080 -3.09876 D21 3.14149 -0.00000 0.00000 0.00001 0.00001 3.14150 D22 -1.01155 -0.00000 0.00000 0.00003 0.00003 -1.01152 D23 1.01114 0.00000 0.00000 0.00003 0.00003 1.01117 D24 -1.04580 -0.00000 0.00000 0.00002 0.00002 -1.04578 D25 1.08434 0.00000 0.00000 0.00004 0.00004 1.08438 D26 3.10703 0.00000 0.00000 0.00005 0.00005 3.10708 D27 1.04551 -0.00000 0.00000 0.00002 0.00002 1.04553 D28 -3.10753 0.00000 0.00000 0.00004 0.00004 -3.10749 D29 -1.08484 0.00000 0.00000 0.00004 0.00004 -1.08480 D30 3.14124 0.00002 0.00000 0.00011 0.00011 3.14136 D31 -1.02042 -0.00001 0.00000 -0.00008 -0.00008 -1.02050 D32 1.02179 -0.00002 0.00000 -0.00019 -0.00019 1.02160 D33 1.01069 0.00002 0.00000 0.00010 0.00010 1.01079 D34 3.13222 -0.00000 0.00000 -0.00009 -0.00009 3.13213 D35 -1.10876 -0.00001 0.00000 -0.00020 -0.00020 -1.10896 D36 -1.01153 0.00002 0.00000 0.00014 0.00014 -1.01138 D37 1.11000 -0.00000 0.00000 -0.00004 -0.00004 1.10995 D38 -3.13098 -0.00001 0.00000 -0.00015 -0.00015 -3.13113 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.039921 0.001800 NO RMS Displacement 0.012244 0.001200 NO Predicted change in Energy=-1.229254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.222267 1.099127 2.373273 2 6 0 0.070184 0.173636 1.648328 3 8 0 1.320204 -0.335789 1.549202 4 6 0 2.368475 0.435104 2.178940 5 6 0 6.228784 -0.167873 2.172672 6 6 0 4.886237 0.500495 2.485515 7 6 0 3.694684 -0.237834 1.860891 8 6 0 -0.891938 -0.587292 0.764993 9 1 0 -1.913129 -0.273599 0.984398 10 1 0 -0.666711 -0.386102 -0.288320 11 1 0 -0.784862 -1.664975 0.921596 12 1 0 2.182117 0.477629 3.257725 13 1 0 2.328966 1.461957 1.798400 14 1 0 3.816814 -0.290742 0.770914 15 1 0 3.665243 -1.273855 2.223588 16 1 0 4.750615 0.557038 3.574625 17 1 0 4.902063 1.538904 2.125823 18 1 0 7.060983 0.378804 2.629819 19 1 0 6.256832 -1.196768 2.551363 20 1 0 6.409091 -0.207866 1.091590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211448 0.000000 3 O 2.262144 1.353473 0.000000 4 C 2.681536 2.373195 1.445585 0.000000 5 C 6.577355 6.190308 4.950865 3.907123 0.000000 6 C 5.144684 4.899192 3.780561 2.537201 1.531999 7 C 4.170432 3.653969 2.396852 1.520799 2.554166 8 C 2.424671 1.511612 2.360469 3.697949 7.270636 9 H 2.583092 2.138774 3.282882 4.501258 8.228847 10 H 3.080181 2.146376 2.706816 3.996762 7.324750 11 H 3.172403 2.154004 2.567476 3.991839 7.279954 12 H 2.636205 2.672607 2.079325 1.095588 4.239048 13 H 2.640250 2.604686 2.076438 1.095810 4.243230 14 H 4.562178 3.875917 2.615496 2.146410 2.792422 15 H 4.556993 3.917984 2.614186 2.145726 2.792406 16 H 5.144576 5.075829 4.082547 2.763584 2.162395 17 H 5.149116 5.043710 4.083709 2.764103 2.162284 18 H 7.323279 7.062343 5.885143 4.714456 1.095625 19 H 6.876161 6.400632 5.110372 4.233324 1.096731 20 H 6.879379 6.374735 5.111022 4.233477 1.096745 6 7 8 9 10 6 C 0.000000 7 C 1.534628 0.000000 8 C 6.126237 4.728659 0.000000 9 H 7.005994 5.676010 1.090584 0.000000 10 H 6.270203 4.864449 1.095752 1.784944 0.000000 11 H 6.268689 4.794303 1.094254 1.792445 1.764476 12 H 2.812311 2.179654 4.098485 4.743775 4.629934 13 H 2.817120 2.181371 3.954943 4.655119 4.091920 14 H 2.170156 1.098073 4.718084 5.733944 4.607935 15 H 2.169735 1.098069 4.833918 5.801236 5.085628 16 H 1.098977 2.164184 6.406397 7.197549 6.720065 17 H 1.099055 2.164429 6.320048 7.143869 6.367494 18 H 2.182923 3.507629 8.225562 9.147006 8.295654 19 H 2.182561 2.821509 7.393747 8.369940 7.527047 20 H 2.182634 2.821477 7.318173 8.323170 7.211304 11 12 13 14 15 11 H 0.000000 12 H 4.341799 0.000000 13 H 4.499158 1.766379 0.000000 14 H 4.804856 3.073574 2.518208 0.000000 15 H 4.653127 2.517300 3.074262 1.760609 0.000000 16 H 6.528201 2.589191 3.136596 3.074330 2.521012 17 H 6.637479 3.131391 2.594986 2.522132 3.074231 18 H 8.285671 4.920098 4.925085 3.798480 3.798336 19 H 7.242984 4.461599 4.802489 3.153501 2.613373 20 H 7.342005 4.798891 4.464898 2.613351 3.153801 16 17 18 19 20 16 H 0.000000 17 H 1.756708 0.000000 18 H 2.502444 2.502155 0.000000 19 H 2.528160 3.082270 1.770661 0.000000 20 H 3.082383 2.528236 1.770676 1.769759 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9446819 0.7071400 0.6556159 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2995585756 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000113 0.012423 -0.001086 Rot= 0.999997 -0.002440 -0.000187 -0.000542 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334048001 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000741124 0.002314081 -0.002667280 2 6 -0.001299843 -0.004142604 0.005093511 3 8 0.000940382 0.003248859 -0.004814517 4 6 -0.000380371 -0.001427491 0.002382427 5 6 -0.000001643 0.000001340 0.000000535 6 6 0.000002605 0.000000444 0.000000159 7 6 -0.000004210 -0.000000016 -0.000001660 8 6 -0.000003965 -0.000004453 0.000015275 9 1 -0.000001388 0.000004111 -0.000007396 10 1 0.000004128 -0.000000427 -0.000002461 11 1 -0.000000020 0.000000090 -0.000000698 12 1 0.000000976 0.000002390 0.000000490 13 1 0.000001394 0.000002110 0.000002822 14 1 -0.000000043 0.000000054 -0.000001281 15 1 -0.000000154 -0.000000679 -0.000001071 16 1 0.000001640 -0.000000002 0.000000564 17 1 -0.000000340 0.000000818 0.000000567 18 1 0.000000153 0.000000517 -0.000000296 19 1 -0.000000435 0.000000027 0.000000010 20 1 0.000000011 0.000000832 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093511 RMS 0.001292872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004275801 RMS 0.000568812 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-05 DEPred=-1.23D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 6.5430D-01 1.6244D-01 Trust test= 9.97D-01 RLast= 5.41D-02 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00182 0.00223 0.00247 0.00290 Eigenvalues --- 0.03535 0.03949 0.04127 0.04142 0.04566 Eigenvalues --- 0.05081 0.05416 0.05483 0.05773 0.06083 Eigenvalues --- 0.06471 0.07300 0.08233 0.10589 0.10819 Eigenvalues --- 0.12605 0.13701 0.14040 0.14231 0.14368 Eigenvalues --- 0.14952 0.15559 0.16708 0.17324 0.19571 Eigenvalues --- 0.20612 0.22583 0.23826 0.25872 0.27279 Eigenvalues --- 0.29649 0.30188 0.32944 0.33890 0.34127 Eigenvalues --- 0.34357 0.34486 0.34612 0.34781 0.34831 Eigenvalues --- 0.34870 0.34992 0.35161 0.35572 0.35846 Eigenvalues --- 0.36836 0.43408 0.898871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.32239202D-07 EMin= 5.49651932D-04 Quartic linear search produced a step of 0.00062. Iteration 1 RMS(Cart)= 0.00238350 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28931 -0.00001 0.00000 -0.00001 -0.00001 2.28929 R2 2.55769 0.00001 -0.00000 -0.00002 -0.00002 2.55767 R3 2.85653 -0.00000 0.00000 -0.00000 -0.00000 2.85653 R4 2.73176 0.00000 -0.00000 -0.00001 -0.00001 2.73175 R5 2.87389 -0.00000 0.00000 -0.00001 -0.00001 2.87389 R6 2.07036 0.00000 -0.00000 0.00002 0.00002 2.07038 R7 2.07078 0.00000 -0.00000 -0.00000 -0.00000 2.07078 R8 2.89506 -0.00000 -0.00000 -0.00001 -0.00001 2.89505 R9 2.07043 0.00000 -0.00000 -0.00000 -0.00000 2.07043 R10 2.07252 0.00000 -0.00000 0.00000 0.00000 2.07252 R11 2.07255 -0.00000 -0.00000 -0.00000 -0.00000 2.07255 R12 2.90003 0.00000 -0.00000 0.00001 0.00001 2.90004 R13 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R14 2.07691 0.00000 -0.00000 0.00000 0.00000 2.07691 R15 2.07506 0.00000 -0.00000 0.00000 0.00000 2.07506 R16 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 R17 2.06090 0.00000 -0.00000 -0.00002 -0.00002 2.06089 R18 2.07067 0.00000 -0.00000 -0.00004 -0.00004 2.07063 R19 2.06784 -0.00000 -0.00000 0.00006 0.00006 2.06790 A1 2.15834 -0.00004 0.00000 0.00001 0.00001 2.15835 A2 2.19027 0.00006 -0.00000 -0.00002 -0.00002 2.19024 A3 1.93432 0.00002 -0.00000 0.00001 0.00001 1.93433 A4 2.02317 0.00003 -0.00000 0.00012 0.00012 2.02329 A5 1.88105 -0.00001 -0.00000 -0.00004 -0.00004 1.88100 A6 1.90318 0.00000 -0.00000 0.00002 0.00002 1.90320 A7 1.89895 0.00000 0.00000 0.00008 0.00008 1.89902 A8 1.95135 0.00000 0.00000 0.00000 0.00000 1.95135 A9 1.95353 -0.00000 0.00000 0.00001 0.00001 1.95355 A10 1.87490 -0.00000 -0.00000 -0.00007 -0.00007 1.87483 A11 1.94201 0.00000 0.00000 0.00000 0.00000 1.94201 A12 1.94034 -0.00000 0.00000 -0.00000 -0.00000 1.94034 A13 1.94043 0.00000 -0.00000 -0.00000 -0.00000 1.94042 A14 1.88032 0.00000 -0.00000 0.00000 0.00000 1.88032 A15 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A16 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A17 1.96862 -0.00000 0.00000 -0.00000 -0.00000 1.96862 A18 1.91024 -0.00000 -0.00000 -0.00001 -0.00001 1.91023 A19 1.91001 0.00000 0.00000 0.00001 0.00001 1.91002 A20 1.90954 0.00000 0.00000 0.00001 0.00001 1.90955 A21 1.90979 -0.00000 -0.00000 -0.00000 -0.00000 1.90979 A22 1.85199 -0.00000 -0.00000 -0.00000 -0.00000 1.85198 A23 1.95961 -0.00000 -0.00000 0.00000 0.00000 1.95961 A24 1.90276 -0.00000 0.00000 -0.00001 -0.00001 1.90275 A25 1.90184 -0.00000 0.00000 0.00001 0.00001 1.90184 A26 1.91861 0.00000 -0.00000 0.00001 0.00001 1.91861 A27 1.91804 0.00000 -0.00000 0.00000 0.00000 1.91804 A28 1.86021 -0.00000 -0.00000 -0.00001 -0.00001 1.86020 A29 1.91095 0.00001 -0.00000 0.00002 0.00001 1.91096 A30 1.91610 -0.00001 0.00000 0.00026 0.00026 1.91635 A31 1.92821 0.00000 0.00000 -0.00027 -0.00027 1.92794 A32 1.91033 -0.00000 0.00000 0.00032 0.00032 1.91065 A33 1.92422 0.00000 -0.00000 -0.00020 -0.00020 1.92403 A34 1.87369 -0.00000 0.00000 -0.00012 -0.00012 1.87358 D1 -0.18850 0.00428 0.00000 0.00000 0.00000 -0.18850 D2 2.97604 0.00261 0.00001 0.00045 0.00046 2.97649 D3 -0.14131 -0.00084 0.00001 0.00594 0.00595 -0.13536 D4 1.95627 -0.00085 0.00001 0.00650 0.00651 1.96278 D5 -2.26375 -0.00085 0.00001 0.00635 0.00636 -2.25738 D6 2.97684 0.00086 0.00000 0.00548 0.00548 2.98232 D7 -1.20877 0.00086 0.00000 0.00605 0.00605 -1.20272 D8 0.85440 0.00085 0.00000 0.00590 0.00590 0.86029 D9 -3.06272 0.00000 -0.00002 0.00115 0.00113 -3.06160 D10 1.09893 0.00000 -0.00002 0.00115 0.00114 1.10007 D11 -0.94104 0.00000 -0.00002 0.00118 0.00117 -0.93988 D12 -3.14037 -0.00000 -0.00000 0.00015 0.00015 -3.14022 D13 1.01244 -0.00000 -0.00000 0.00015 0.00015 1.01259 D14 -1.01137 0.00000 -0.00000 0.00016 0.00016 -1.01121 D15 -1.04907 0.00000 -0.00000 0.00015 0.00015 -1.04892 D16 3.10374 0.00000 -0.00000 0.00015 0.00015 3.10389 D17 1.07993 0.00000 -0.00000 0.00016 0.00016 1.08009 D18 1.05542 -0.00000 -0.00000 0.00007 0.00007 1.05550 D19 -1.07495 -0.00000 -0.00000 0.00007 0.00007 -1.07487 D20 -3.09876 -0.00000 -0.00000 0.00008 0.00008 -3.09868 D21 3.14150 -0.00000 0.00000 -0.00002 -0.00002 3.14148 D22 -1.01152 0.00000 0.00000 -0.00001 -0.00001 -1.01154 D23 1.01117 -0.00000 0.00000 -0.00002 -0.00002 1.01116 D24 -1.04578 -0.00000 0.00000 -0.00001 -0.00001 -1.04580 D25 1.08438 0.00000 0.00000 -0.00001 -0.00001 1.08437 D26 3.10708 -0.00000 0.00000 -0.00001 -0.00001 3.10706 D27 1.04553 -0.00000 0.00000 -0.00001 -0.00001 1.04551 D28 -3.10749 0.00000 0.00000 -0.00001 -0.00001 -3.10750 D29 -1.08480 -0.00000 0.00000 -0.00002 -0.00002 -1.08481 D30 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D31 -1.02050 -0.00000 -0.00000 -0.00001 -0.00001 -1.02051 D32 1.02160 -0.00000 -0.00000 -0.00002 -0.00002 1.02158 D33 1.01079 0.00000 0.00000 0.00000 0.00000 1.01080 D34 3.13213 0.00000 -0.00000 -0.00001 -0.00001 3.13212 D35 -1.10896 0.00000 -0.00000 -0.00001 -0.00001 -1.10897 D36 -1.01138 -0.00000 0.00000 0.00000 0.00000 -1.01138 D37 1.10995 -0.00000 -0.00000 -0.00001 -0.00001 1.10995 D38 -3.13113 -0.00000 -0.00000 -0.00001 -0.00001 -3.13114 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010484 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-7.052855D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.222428 1.099388 2.372918 2 6 0 0.070181 0.173845 1.648112 3 8 0 1.320148 -0.335785 1.549520 4 6 0 2.368389 0.434824 2.179644 5 6 0 6.228789 -0.167522 2.172051 6 6 0 4.886203 0.500335 2.485794 7 6 0 3.694643 -0.237590 1.860693 8 6 0 -0.891830 -0.587325 0.764865 9 1 0 -1.912616 -0.269380 0.979949 10 1 0 -0.662622 -0.391650 -0.288605 11 1 0 -0.788913 -1.664702 0.926519 12 1 0 2.182299 0.476422 3.258519 13 1 0 2.328598 1.462010 1.800038 14 1 0 3.816558 -0.289428 0.770640 15 1 0 3.665445 -1.273968 2.222390 16 1 0 4.750795 0.555814 3.574986 17 1 0 4.901789 1.539092 2.127097 18 1 0 7.060997 0.378854 2.629542 19 1 0 6.257075 -1.196770 2.549765 20 1 0 6.408883 -0.206465 1.090895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211442 0.000000 3 O 2.262133 1.353463 0.000000 4 C 2.681666 2.373268 1.445581 0.000000 5 C 6.577508 6.190275 4.950820 3.907117 0.000000 6 C 5.144872 4.899222 3.780536 2.537204 1.531994 7 C 4.170531 3.653929 2.396809 1.520795 2.554164 8 C 2.424651 1.511612 2.360467 3.698029 7.270463 9 H 2.582755 2.138778 3.283228 4.501353 8.228849 10 H 3.082316 2.146546 2.704294 3.995290 7.320971 11 H 3.170673 2.153833 2.569492 3.993356 7.282928 12 H 2.637250 2.673202 2.079342 1.095597 4.239005 13 H 2.639587 2.604400 2.076487 1.095808 4.243261 14 H 4.561744 3.875554 2.615504 2.146398 2.792432 15 H 4.557525 3.918148 2.614070 2.145728 2.792399 16 H 5.145229 5.076110 4.082499 2.763598 2.162385 17 H 5.148919 5.043586 4.083737 2.764106 2.162287 18 H 7.323476 7.062347 5.885108 4.714457 1.095625 19 H 6.876595 6.400720 5.110286 4.233315 1.096731 20 H 6.879180 6.374502 5.110996 4.233464 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534634 0.000000 8 C 6.126195 4.728519 0.000000 9 H 7.005995 5.676096 1.090575 0.000000 10 H 6.267567 4.860964 1.095730 1.785123 0.000000 11 H 6.271018 4.797041 1.094288 1.792341 1.764409 12 H 2.812254 2.179659 4.098797 4.745148 4.629170 13 H 2.817166 2.181376 3.955062 4.653832 4.092173 14 H 2.170166 1.098074 4.717806 5.733031 4.603857 15 H 2.169743 1.098070 4.833696 5.802381 5.080920 16 H 1.098978 2.164197 6.406463 7.198347 6.717895 17 H 1.099055 2.164434 6.320075 7.143013 6.366008 18 H 2.182922 3.507630 8.225447 9.146972 8.292379 19 H 2.182555 2.821507 7.393519 8.370676 7.522418 20 H 2.182628 2.821464 7.317907 8.322477 7.207184 11 12 13 14 15 11 H 0.000000 12 H 4.341744 0.000000 13 H 4.500916 1.766339 0.000000 14 H 4.808954 3.073576 2.518178 0.000000 15 H 4.655455 2.517370 3.074267 1.760606 0.000000 16 H 6.529428 2.589136 3.136665 3.074344 2.521032 17 H 6.640013 3.131295 2.595038 2.522139 3.074238 18 H 8.288395 4.920043 4.925130 3.798487 3.798337 19 H 7.245677 4.461581 4.802513 3.153518 2.613365 20 H 7.345866 4.798848 4.464910 2.613350 3.153775 16 17 18 19 20 16 H 0.000000 17 H 1.756707 0.000000 18 H 2.502441 2.502155 0.000000 19 H 2.528143 3.082270 1.770663 0.000000 20 H 3.082374 2.528244 1.770673 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9441375 0.7071451 0.6556157 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2990944931 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000052 0.000060 -0.000032 Rot= 1.000000 0.000005 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334048096 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000748176 0.002328023 -0.002661366 2 6 -0.001311911 -0.004143420 0.005104689 3 8 0.000944977 0.003241296 -0.004825588 4 6 -0.000387810 -0.001419467 0.002387169 5 6 0.000000203 0.000000912 -0.000000618 6 6 -0.000000301 0.000000019 -0.000000572 7 6 0.000001152 0.000000946 0.000003239 8 6 0.000005850 -0.000005900 0.000000452 9 1 -0.000000135 0.000001526 -0.000002303 10 1 0.000001507 -0.000000366 -0.000001200 11 1 -0.000000344 0.000000230 0.000000099 12 1 -0.000000063 -0.000003420 0.000000467 13 1 -0.000002033 -0.000002120 -0.000003894 14 1 0.000000112 0.000000594 -0.000000533 15 1 0.000000146 0.000000195 -0.000000351 16 1 0.000000276 -0.000000405 0.000000189 17 1 -0.000000053 0.000000231 0.000000265 18 1 0.000000100 0.000000408 0.000000063 19 1 -0.000000175 0.000000189 -0.000000117 20 1 0.000000323 0.000000527 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104689 RMS 0.001294594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277639 RMS 0.000569047 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.45D-08 DEPred=-7.05D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.50D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00032 0.00189 0.00223 0.00247 0.00290 Eigenvalues --- 0.03535 0.03948 0.04136 0.04145 0.04566 Eigenvalues --- 0.05106 0.05417 0.05483 0.05776 0.06088 Eigenvalues --- 0.06470 0.07303 0.08233 0.10593 0.10821 Eigenvalues --- 0.12615 0.13724 0.14033 0.14245 0.14441 Eigenvalues --- 0.14953 0.15560 0.16710 0.17379 0.20079 Eigenvalues --- 0.20847 0.22432 0.23922 0.25808 0.27289 Eigenvalues --- 0.29645 0.30222 0.32944 0.33898 0.34124 Eigenvalues --- 0.34359 0.34483 0.34614 0.34781 0.34831 Eigenvalues --- 0.34869 0.34991 0.35161 0.35574 0.35831 Eigenvalues --- 0.36837 0.43443 0.900501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.55832166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75629 -0.75629 Iteration 1 RMS(Cart)= 0.00150900 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28929 0.00001 -0.00001 0.00001 -0.00000 2.28929 R2 2.55767 0.00001 -0.00002 0.00005 0.00004 2.55771 R3 2.85653 -0.00000 -0.00000 -0.00001 -0.00001 2.85652 R4 2.73175 -0.00000 -0.00001 0.00000 -0.00000 2.73175 R5 2.87389 0.00000 -0.00001 0.00001 0.00000 2.87389 R6 2.07038 0.00000 0.00001 -0.00001 -0.00000 2.07038 R7 2.07078 -0.00000 -0.00000 0.00000 0.00000 2.07078 R8 2.89505 0.00000 -0.00001 0.00001 -0.00000 2.89505 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07252 0.00000 0.00000 -0.00000 -0.00000 2.07252 R11 2.07255 0.00000 -0.00000 0.00000 0.00000 2.07255 R12 2.90004 0.00000 0.00001 -0.00001 -0.00000 2.90004 R13 2.07677 0.00000 0.00000 -0.00000 0.00000 2.07677 R14 2.07691 0.00000 0.00000 -0.00000 0.00000 2.07691 R15 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 R16 2.07505 -0.00000 0.00000 -0.00000 -0.00000 2.07505 R17 2.06089 0.00000 -0.00001 0.00000 -0.00001 2.06088 R18 2.07063 0.00000 -0.00003 -0.00000 -0.00004 2.07059 R19 2.06790 -0.00000 0.00005 -0.00000 0.00005 2.06795 A1 2.15835 -0.00004 0.00000 -0.00005 -0.00005 2.15830 A2 2.19024 0.00007 -0.00002 0.00012 0.00010 2.19035 A3 1.93433 0.00001 0.00001 -0.00007 -0.00006 1.93427 A4 2.02329 0.00000 0.00009 -0.00010 -0.00001 2.02328 A5 1.88100 0.00001 -0.00003 0.00005 0.00002 1.88103 A6 1.90320 -0.00000 0.00002 -0.00001 0.00000 1.90320 A7 1.89902 -0.00000 0.00006 -0.00009 -0.00004 1.89899 A8 1.95135 -0.00000 0.00000 -0.00001 -0.00001 1.95134 A9 1.95355 -0.00000 0.00001 -0.00002 -0.00001 1.95353 A10 1.87483 0.00000 -0.00005 0.00008 0.00003 1.87486 A11 1.94201 0.00000 0.00000 -0.00000 -0.00000 1.94201 A12 1.94034 -0.00000 -0.00000 -0.00000 -0.00000 1.94033 A13 1.94042 0.00000 -0.00000 0.00001 0.00000 1.94043 A14 1.88032 0.00000 0.00000 -0.00000 0.00000 1.88032 A15 1.88032 -0.00000 -0.00000 0.00000 -0.00000 1.88032 A16 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A17 1.96862 0.00000 -0.00000 0.00001 0.00000 1.96862 A18 1.91023 -0.00000 -0.00001 0.00000 -0.00000 1.91023 A19 1.91002 -0.00000 0.00001 -0.00000 0.00000 1.91002 A20 1.90955 0.00000 0.00001 -0.00001 0.00000 1.90955 A21 1.90979 0.00000 -0.00000 -0.00000 -0.00000 1.90979 A22 1.85198 0.00000 -0.00000 0.00000 0.00000 1.85199 A23 1.95961 0.00000 0.00000 0.00000 0.00000 1.95961 A24 1.90275 -0.00000 -0.00001 0.00001 -0.00000 1.90275 A25 1.90184 -0.00000 0.00001 -0.00000 0.00000 1.90185 A26 1.91861 -0.00000 0.00000 -0.00001 -0.00001 1.91861 A27 1.91804 -0.00000 0.00000 0.00000 0.00000 1.91804 A28 1.86020 0.00000 -0.00001 0.00001 0.00000 1.86020 A29 1.91096 0.00000 0.00001 0.00001 0.00002 1.91098 A30 1.91635 -0.00000 0.00019 0.00000 0.00020 1.91655 A31 1.92794 0.00000 -0.00021 -0.00003 -0.00023 1.92770 A32 1.91065 -0.00000 0.00024 0.00001 0.00026 1.91090 A33 1.92403 0.00000 -0.00015 -0.00002 -0.00017 1.92386 A34 1.87358 0.00000 -0.00009 0.00002 -0.00007 1.87350 D1 -0.18850 0.00428 0.00000 0.00000 0.00000 -0.18849 D2 2.97649 0.00261 0.00034 -0.00005 0.00029 2.97678 D3 -0.13536 -0.00085 0.00450 0.00006 0.00456 -0.13080 D4 1.96278 -0.00085 0.00493 0.00009 0.00501 1.96780 D5 -2.25738 -0.00085 0.00481 0.00009 0.00491 -2.25248 D6 2.98232 0.00085 0.00415 0.00012 0.00426 2.98658 D7 -1.20272 0.00085 0.00458 0.00014 0.00471 -1.19801 D8 0.86029 0.00085 0.00446 0.00015 0.00461 0.86490 D9 -3.06160 -0.00000 0.00085 -0.00105 -0.00019 -3.06179 D10 1.10007 -0.00000 0.00086 -0.00105 -0.00019 1.09988 D11 -0.93988 -0.00000 0.00088 -0.00109 -0.00021 -0.94009 D12 -3.14022 -0.00000 0.00011 -0.00016 -0.00005 -3.14028 D13 1.01259 -0.00000 0.00011 -0.00016 -0.00005 1.01254 D14 -1.01121 -0.00000 0.00012 -0.00017 -0.00005 -1.01126 D15 -1.04892 -0.00000 0.00011 -0.00016 -0.00004 -1.04896 D16 3.10389 -0.00000 0.00011 -0.00015 -0.00004 3.10386 D17 1.08009 -0.00000 0.00012 -0.00016 -0.00004 1.08005 D18 1.05550 0.00000 0.00006 -0.00007 -0.00002 1.05548 D19 -1.07487 0.00000 0.00005 -0.00006 -0.00001 -1.07488 D20 -3.09868 0.00000 0.00006 -0.00007 -0.00001 -3.09869 D21 3.14148 0.00000 -0.00001 0.00002 0.00000 3.14149 D22 -1.01154 0.00000 -0.00001 0.00001 0.00000 -1.01153 D23 1.01116 0.00000 -0.00001 0.00002 0.00001 1.01116 D24 -1.04580 -0.00000 -0.00001 0.00001 0.00000 -1.04579 D25 1.08437 -0.00000 -0.00001 0.00001 0.00000 1.08437 D26 3.10706 -0.00000 -0.00001 0.00001 0.00000 3.10707 D27 1.04551 -0.00000 -0.00001 0.00001 0.00000 1.04552 D28 -3.10750 -0.00000 -0.00001 0.00001 0.00000 -3.10750 D29 -1.08481 -0.00000 -0.00001 0.00002 0.00000 -1.08481 D30 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D31 -1.02051 -0.00000 -0.00001 0.00000 -0.00001 -1.02052 D32 1.02158 -0.00000 -0.00001 0.00000 -0.00001 1.02157 D33 1.01080 0.00000 0.00000 -0.00000 -0.00000 1.01079 D34 3.13212 0.00000 -0.00001 -0.00000 -0.00001 3.13211 D35 -1.10897 0.00000 -0.00001 0.00000 -0.00001 -1.10898 D36 -1.01138 0.00000 0.00000 -0.00000 -0.00000 -1.01138 D37 1.10995 -0.00000 -0.00001 -0.00000 -0.00001 1.10994 D38 -3.13114 -0.00000 -0.00001 0.00000 -0.00001 -3.13115 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006382 0.001800 NO RMS Displacement 0.001509 0.001200 NO Predicted change in Energy=-2.913278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.222470 1.098784 2.373707 2 6 0 0.070138 0.173770 1.648227 3 8 0 1.320182 -0.335634 1.549167 4 6 0 2.368367 0.434699 2.179719 5 6 0 6.228824 -0.167296 2.171840 6 6 0 4.886177 0.500287 2.485905 7 6 0 3.694683 -0.237437 1.860440 8 6 0 -0.891862 -0.587240 0.764840 9 1 0 -1.912343 -0.266480 0.977149 10 1 0 -0.660002 -0.395027 -0.288667 11 1 0 -0.791795 -1.664438 0.929619 12 1 0 2.182261 0.475705 3.258614 13 1 0 2.328501 1.462073 1.800629 14 1 0 3.816606 -0.288719 0.770361 15 1 0 3.665579 -1.273998 2.221621 16 1 0 4.750762 0.555219 3.575124 17 1 0 4.901668 1.539220 2.127715 18 1 0 7.060980 0.378929 2.629606 19 1 0 6.257195 -1.196726 2.549051 20 1 0 6.408931 -0.205694 1.090667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211442 0.000000 3 O 2.262122 1.353482 0.000000 4 C 2.681619 2.373273 1.445580 0.000000 5 C 6.577455 6.190308 4.950841 3.907120 0.000000 6 C 5.144809 4.899239 3.780550 2.537207 1.531994 7 C 4.170494 3.653964 2.396829 1.520796 2.554165 8 C 2.424709 1.511606 2.360426 3.698018 7.270500 9 H 2.582632 2.138784 3.283474 4.501367 8.228957 10 H 3.084014 2.146671 2.702275 3.994045 7.318599 11 H 3.169371 2.153679 2.570993 3.994465 7.285166 12 H 2.637047 2.673120 2.079341 1.095596 4.239010 13 H 2.639669 2.604449 2.076461 1.095809 4.243249 14 H 4.561800 3.875637 2.615506 2.146397 2.792433 15 H 4.557428 3.918163 2.614117 2.145730 2.792400 16 H 5.145086 5.076088 4.082524 2.763600 2.162383 17 H 5.148912 5.043614 4.083729 2.764107 2.162288 18 H 7.323409 7.062370 5.885126 4.714459 1.095625 19 H 6.876495 6.400736 5.110318 4.233313 1.096731 20 H 6.879196 6.374571 5.111015 4.233473 1.096744 6 7 8 9 10 6 C 0.000000 7 C 1.534634 0.000000 8 C 6.126215 4.728541 0.000000 9 H 7.006008 5.676248 1.090570 0.000000 10 H 6.265776 4.858681 1.095711 1.785265 0.000000 11 H 6.272752 4.799088 1.094312 1.792254 1.764368 12 H 2.812267 2.179652 4.098657 4.745703 4.628157 13 H 2.817152 2.181368 3.955159 4.653039 4.092082 14 H 2.170162 1.098074 4.717925 5.732723 4.601398 15 H 2.169745 1.098069 4.833644 5.803190 5.077872 16 H 1.098978 2.164197 6.406412 7.198724 6.716266 17 H 1.099056 2.164431 6.320147 7.142486 6.364935 18 H 2.182922 3.507631 8.225481 9.147005 8.290290 19 H 2.182551 2.821504 7.393504 8.371236 7.519507 20 H 2.182631 2.821471 7.318013 8.322270 7.204737 11 12 13 14 15 11 H 0.000000 12 H 4.341594 0.000000 13 H 4.502219 1.766360 0.000000 14 H 4.811998 3.073570 2.518171 0.000000 15 H 4.657241 2.517349 3.074263 1.760607 0.000000 16 H 6.530353 2.589150 3.136649 3.074341 2.521037 17 H 6.641866 3.131321 2.595020 2.522129 3.074237 18 H 8.290439 4.920053 4.925116 3.798488 3.798338 19 H 7.247729 4.461569 4.802498 3.153520 2.613362 20 H 7.348763 4.798858 4.464908 2.613357 3.153777 16 17 18 19 20 16 H 0.000000 17 H 1.756708 0.000000 18 H 2.502437 2.502158 0.000000 19 H 2.528137 3.082268 1.770663 0.000000 20 H 3.082375 2.528247 1.770674 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9441411 0.7071471 0.6556147 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.2990529832 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000139 0.000562 0.000190 Rot= 1.000000 -0.000129 -0.000020 -0.000033 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334048125 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000737221 0.002327777 -0.002667663 2 6 -0.001287567 -0.004147578 0.005106689 3 8 0.000938519 0.003243559 -0.004823552 4 6 -0.000388868 -0.001422235 0.002386695 5 6 0.000000169 0.000000529 -0.000000586 6 6 -0.000001051 0.000000658 -0.000000146 7 6 -0.000000432 -0.000000092 -0.000000184 8 6 0.000000936 -0.000001389 -0.000001210 9 1 -0.000000122 -0.000000550 0.000000100 10 1 0.000000106 0.000000145 0.000000115 11 1 -0.000000144 -0.000000120 -0.000000343 12 1 0.000000441 -0.000000651 -0.000000023 13 1 -0.000000321 -0.000001093 0.000000033 14 1 0.000000208 0.000000121 -0.000000296 15 1 0.000000327 -0.000000157 -0.000000265 16 1 0.000000260 -0.000000133 0.000000192 17 1 0.000000084 0.000000214 0.000000562 18 1 0.000000000 0.000000345 0.000000042 19 1 0.000000209 0.000000049 -0.000000213 20 1 0.000000028 0.000000603 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106689 RMS 0.001294575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004279334 RMS 0.000569273 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-08 DEPred=-2.91D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.15D-02 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00032 0.00190 0.00223 0.00247 0.00290 Eigenvalues --- 0.03535 0.03948 0.04111 0.04143 0.04566 Eigenvalues --- 0.05106 0.05417 0.05483 0.05773 0.06088 Eigenvalues --- 0.06469 0.07303 0.08233 0.10585 0.10821 Eigenvalues --- 0.12615 0.13694 0.14030 0.14244 0.14431 Eigenvalues --- 0.14954 0.15553 0.16711 0.17382 0.20097 Eigenvalues --- 0.20875 0.22255 0.23916 0.25782 0.27292 Eigenvalues --- 0.29638 0.30229 0.32909 0.33899 0.34122 Eigenvalues --- 0.34359 0.34481 0.34614 0.34781 0.34831 Eigenvalues --- 0.34868 0.34990 0.35160 0.35572 0.35808 Eigenvalues --- 0.36837 0.43429 0.900331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.97209081D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05464 -0.09156 0.03693 Iteration 1 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28929 0.00000 0.00000 0.00000 0.00000 2.28929 R2 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R3 2.85652 0.00000 -0.00000 0.00000 0.00000 2.85652 R4 2.73175 0.00000 0.00000 -0.00000 -0.00000 2.73175 R5 2.87389 -0.00000 0.00000 -0.00000 -0.00000 2.87389 R6 2.07038 -0.00000 -0.00000 -0.00000 -0.00000 2.07038 R7 2.07078 -0.00000 0.00000 -0.00000 -0.00000 2.07078 R8 2.89505 0.00000 0.00000 0.00000 0.00000 2.89505 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07252 0.00000 -0.00000 0.00000 0.00000 2.07252 R11 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R12 2.90004 0.00000 -0.00000 0.00000 0.00000 2.90004 R13 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 R14 2.07691 -0.00000 -0.00000 -0.00000 -0.00000 2.07691 R15 2.07506 0.00000 0.00000 0.00000 0.00000 2.07506 R16 2.07505 0.00000 -0.00000 0.00000 0.00000 2.07505 R17 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R18 2.07059 -0.00000 -0.00000 -0.00000 -0.00000 2.07059 R19 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A1 2.15830 -0.00003 -0.00000 -0.00000 -0.00000 2.15830 A2 2.19035 0.00006 0.00001 0.00000 0.00001 2.19036 A3 1.93427 0.00001 -0.00000 -0.00000 -0.00001 1.93426 A4 2.02328 0.00001 -0.00001 0.00004 0.00003 2.02331 A5 1.88103 -0.00000 0.00000 -0.00001 -0.00001 1.88102 A6 1.90320 0.00000 -0.00000 0.00001 0.00001 1.90321 A7 1.89899 -0.00000 -0.00000 0.00000 -0.00000 1.89898 A8 1.95134 -0.00000 -0.00000 0.00000 -0.00000 1.95134 A9 1.95353 0.00000 -0.00000 -0.00000 -0.00000 1.95353 A10 1.87486 0.00000 0.00000 0.00000 0.00000 1.87487 A11 1.94201 0.00000 -0.00000 0.00000 0.00000 1.94201 A12 1.94033 -0.00000 -0.00000 -0.00000 -0.00000 1.94033 A13 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A14 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A15 1.88032 -0.00000 0.00000 0.00000 0.00000 1.88032 A16 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A17 1.96862 -0.00000 0.00000 -0.00000 -0.00000 1.96862 A18 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A19 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A20 1.90955 0.00000 -0.00000 0.00000 0.00000 1.90955 A21 1.90979 0.00000 -0.00000 0.00000 0.00000 1.90979 A22 1.85199 -0.00000 0.00000 -0.00000 -0.00000 1.85199 A23 1.95961 -0.00000 0.00000 -0.00000 -0.00000 1.95961 A24 1.90275 0.00000 0.00000 0.00000 0.00000 1.90275 A25 1.90185 0.00000 -0.00000 0.00000 0.00000 1.90185 A26 1.91861 0.00000 -0.00000 0.00000 0.00000 1.91861 A27 1.91804 0.00000 0.00000 -0.00000 -0.00000 1.91804 A28 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A29 1.91098 0.00000 0.00000 0.00000 0.00000 1.91099 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.92770 0.00000 -0.00000 0.00000 0.00000 1.92770 A32 1.91090 0.00000 0.00000 -0.00000 0.00000 1.91091 A33 1.92386 -0.00000 -0.00000 -0.00000 -0.00000 1.92386 A34 1.87350 0.00000 0.00000 0.00000 0.00000 1.87351 D1 -0.18849 0.00428 0.00000 0.00000 0.00000 -0.18849 D2 2.97678 0.00261 -0.00000 -0.00000 -0.00001 2.97678 D3 -0.13080 -0.00085 0.00003 -0.00000 0.00003 -0.13077 D4 1.96780 -0.00085 0.00003 -0.00001 0.00003 1.96783 D5 -2.25248 -0.00085 0.00003 -0.00000 0.00003 -2.25245 D6 2.98658 0.00085 0.00003 0.00001 0.00004 2.98662 D7 -1.19801 0.00085 0.00003 0.00000 0.00004 -1.19797 D8 0.86490 0.00085 0.00003 0.00000 0.00004 0.86494 D9 -3.06179 -0.00000 -0.00005 0.00000 -0.00005 -3.06183 D10 1.09988 0.00000 -0.00005 0.00000 -0.00005 1.09983 D11 -0.94009 -0.00000 -0.00005 -0.00000 -0.00006 -0.94014 D12 -3.14028 -0.00000 -0.00001 -0.00001 -0.00002 -3.14030 D13 1.01254 -0.00000 -0.00001 -0.00001 -0.00002 1.01252 D14 -1.01126 -0.00000 -0.00001 -0.00001 -0.00002 -1.01128 D15 -1.04896 -0.00000 -0.00001 -0.00001 -0.00002 -1.04898 D16 3.10386 -0.00000 -0.00001 -0.00001 -0.00002 3.10384 D17 1.08005 -0.00000 -0.00001 -0.00001 -0.00002 1.08004 D18 1.05548 0.00000 -0.00000 -0.00001 -0.00001 1.05547 D19 -1.07488 0.00000 -0.00000 -0.00001 -0.00001 -1.07490 D20 -3.09869 0.00000 -0.00000 -0.00001 -0.00001 -3.09870 D21 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D22 -1.01153 0.00000 0.00000 -0.00000 -0.00000 -1.01153 D23 1.01116 -0.00000 0.00000 -0.00001 -0.00000 1.01116 D24 -1.04579 0.00000 0.00000 -0.00000 -0.00000 -1.04580 D25 1.08437 0.00000 0.00000 -0.00000 -0.00000 1.08437 D26 3.10707 -0.00000 0.00000 -0.00001 -0.00001 3.10706 D27 1.04552 0.00000 0.00000 -0.00000 -0.00000 1.04551 D28 -3.10750 0.00000 0.00000 -0.00000 -0.00000 -3.10750 D29 -1.08481 -0.00000 0.00000 -0.00001 -0.00001 -1.08481 D30 3.14135 -0.00000 -0.00000 0.00000 0.00000 3.14135 D31 -1.02052 0.00000 0.00000 0.00000 0.00000 -1.02052 D32 1.02157 -0.00000 0.00000 0.00000 0.00000 1.02158 D33 1.01079 0.00000 -0.00000 0.00001 0.00000 1.01080 D34 3.13211 0.00000 -0.00000 0.00001 0.00001 3.13212 D35 -1.10898 0.00000 -0.00000 0.00001 0.00001 -1.10897 D36 -1.01138 -0.00000 -0.00000 0.00000 0.00000 -1.01138 D37 1.10994 0.00000 -0.00000 0.00000 0.00000 1.10994 D38 -3.13115 -0.00000 -0.00000 0.00000 0.00000 -3.13115 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.743602D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3535 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4456 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0958 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0957 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0943 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6616 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.4976 -DE/DX = 0.0001 ! ! A3 A(3,2,8) 110.8254 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9252 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.775 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.0455 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.8039 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8038 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.9293 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4216 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2692 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1728 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1784 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7345 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7345 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5746 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7936 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4482 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4362 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4089 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4227 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.111 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2774 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0194 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9677 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9282 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.8958 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5819 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.4914 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8104 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.4493 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.4868 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.2291 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3439 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -10.8 -DE/DX = 0.0043 ! ! D2 D(8,2,3,4) 170.5571 -DE/DX = 0.0026 ! ! D3 D(1,2,8,9) -7.494 -DE/DX = -0.0009 ! ! D4 D(1,2,8,10) 112.7465 -DE/DX = -0.0009 ! ! D5 D(1,2,8,11) -129.0575 -DE/DX = -0.0009 ! ! D6 D(3,2,8,9) 171.1186 -DE/DX = 0.0009 ! ! D7 D(3,2,8,10) -68.6409 -DE/DX = 0.0009 ! ! D8 D(3,2,8,11) 49.5551 -DE/DX = 0.0009 ! ! D9 D(2,3,4,7) -175.4274 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 63.0183 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -53.8631 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9246 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0145 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9409 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.1012 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.8379 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.8825 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.4746 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.5863 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5417 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9939 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9565 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9353 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9196 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.13 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0218 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9037 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0467 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1549 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9859 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4714 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5319 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9142 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4569 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5398 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9478 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5948 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01367998 RMS(Int)= 0.00405689 Iteration 2 RMS(Cart)= 0.00016099 RMS(Int)= 0.00405535 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00405535 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405535 Iteration 1 RMS(Cart)= 0.00518498 RMS(Int)= 0.00153757 Iteration 2 RMS(Cart)= 0.00196580 RMS(Int)= 0.00170897 Iteration 3 RMS(Cart)= 0.00074532 RMS(Int)= 0.00185001 Iteration 4 RMS(Cart)= 0.00028259 RMS(Int)= 0.00191173 Iteration 5 RMS(Cart)= 0.00010714 RMS(Int)= 0.00193617 Iteration 6 RMS(Cart)= 0.00004062 RMS(Int)= 0.00194558 Iteration 7 RMS(Cart)= 0.00001540 RMS(Int)= 0.00194916 Iteration 8 RMS(Cart)= 0.00000584 RMS(Int)= 0.00195053 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00195105 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00195124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.209851 1.136388 2.326803 2 6 0 0.072650 0.183115 1.634570 3 8 0 1.323019 -0.324683 1.531438 4 6 0 2.369091 0.435137 2.178063 5 6 0 6.229518 -0.167083 2.173480 6 6 0 4.885850 0.495443 2.493836 7 6 0 3.696445 -0.231853 1.852367 8 6 0 -0.896869 -0.597165 0.776537 9 1 0 -1.914911 -0.266155 0.984800 10 1 0 -0.669148 -0.434565 -0.282872 11 1 0 -0.800777 -1.669980 0.969953 12 1 0 2.179314 0.458543 3.256854 13 1 0 2.330580 1.468576 1.815659 14 1 0 3.822071 -0.265360 0.762007 15 1 0 3.666052 -1.274174 2.196491 16 1 0 4.746741 0.532610 3.583350 17 1 0 4.902622 1.540091 2.152700 18 1 0 7.060146 0.371513 2.642924 19 1 0 6.256545 -1.202542 2.533943 20 1 0 6.413295 -0.187857 1.092433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211496 0.000000 3 O 2.262084 1.353483 0.000000 4 C 2.676718 2.373297 1.445586 0.000000 5 C 6.571759 6.190321 4.950837 3.907119 0.000000 6 C 5.138568 4.899263 3.780553 2.537208 1.531996 7 C 4.166092 3.653974 2.396824 1.520797 2.554166 8 C 2.424980 1.511630 2.360514 3.700868 7.274738 9 H 2.583666 2.138796 3.284270 4.502040 8.231312 10 H 3.080463 2.146713 2.696761 4.005431 7.327810 11 H 3.172686 2.153730 2.575966 3.992382 7.289185 12 H 2.651901 2.673144 2.079361 1.095606 4.239016 13 H 2.612548 2.604506 2.076473 1.095818 4.243245 14 H 4.546414 3.875649 2.615494 2.146407 2.792438 15 H 4.566226 3.918161 2.614122 2.145738 2.792406 16 H 5.148909 5.076122 4.082544 2.763612 2.162390 17 H 5.131342 5.043656 4.083737 2.764117 2.162296 18 H 7.316955 7.062392 5.885127 4.714461 1.095631 19 H 6.879519 6.400740 5.110316 4.233313 1.096741 20 H 6.866102 6.374583 5.111003 4.233473 1.096754 6 7 8 9 10 6 C 0.000000 7 C 1.534641 0.000000 8 C 6.130477 4.731744 0.000000 9 H 7.007680 5.678131 1.090574 0.000000 10 H 6.279571 4.864025 1.095738 1.785296 0.000000 11 H 6.272878 4.803319 1.094337 1.792272 1.764411 12 H 2.812275 2.179660 4.090158 4.738153 4.630446 13 H 2.817147 2.181374 3.970326 4.660882 4.126033 14 H 2.170179 1.098084 4.730613 5.741307 4.614266 15 H 2.169761 1.098079 4.826475 5.799263 5.064202 16 H 1.098988 2.164215 6.403509 7.195005 6.724206 17 H 1.099065 2.164450 6.332123 7.148796 6.393426 18 H 2.182923 3.507637 8.230178 9.149189 8.303736 19 H 2.182560 2.821506 7.390960 8.369550 7.515947 20 H 2.182640 2.821472 7.328425 8.329269 7.218955 11 12 13 14 15 11 H 0.000000 12 H 4.317576 0.000000 13 H 4.513441 1.766378 0.000000 14 H 4.836003 3.073589 2.518186 0.000000 15 H 4.649045 2.517354 3.074280 1.760622 0.000000 16 H 6.515842 2.589163 3.136654 3.074369 2.521058 17 H 6.650730 3.131343 2.595017 2.522155 3.074265 18 H 8.292204 4.920062 4.925110 3.798498 3.798350 19 H 7.243643 4.461571 4.802500 3.153527 2.613361 20 H 7.365766 4.798869 4.464906 2.613355 3.153786 16 17 18 19 20 16 H 0.000000 17 H 1.756724 0.000000 18 H 2.502439 2.502160 0.000000 19 H 2.528145 3.082286 1.770678 0.000000 20 H 3.082393 2.528261 1.770688 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9554774 0.7072389 0.6555582 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3189370666 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.010390 -0.014908 -0.020976 Rot= 0.999983 0.005530 0.001097 0.001645 Ang= 0.67 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334397040 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000307562 0.001080736 -0.001349595 2 6 -0.000216154 -0.001593694 0.002168685 3 8 0.000342291 0.001952562 -0.002862047 4 6 -0.000272018 -0.000794304 0.001328638 5 6 0.000000844 -0.000006589 0.000005590 6 6 -0.000005146 0.000015935 -0.000021291 7 6 -0.000026138 -0.000097634 0.000064881 8 6 -0.000044923 -0.000505541 0.000495782 9 1 0.000011434 -0.000002872 0.000005771 10 1 0.000073087 0.000088991 0.000101885 11 1 -0.000108275 -0.000029384 -0.000076298 12 1 -0.000107404 -0.000022363 0.000039914 13 1 0.000021729 -0.000076101 0.000091501 14 1 -0.000010768 0.000016769 0.000010625 15 1 0.000040476 -0.000014999 -0.000015651 16 1 0.000005250 0.000000294 0.000004132 17 1 -0.000009837 -0.000015580 0.000005316 18 1 -0.000001639 -0.000001534 -0.000002407 19 1 0.000002106 0.000003022 -0.000003073 20 1 -0.000002481 0.000002285 0.000007643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862047 RMS 0.000652651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609869 RMS 0.000364102 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00032 0.00190 0.00223 0.00247 0.00290 Eigenvalues --- 0.03535 0.03948 0.04111 0.04143 0.04566 Eigenvalues --- 0.05106 0.05417 0.05483 0.05773 0.06087 Eigenvalues --- 0.06469 0.07303 0.08233 0.10585 0.10821 Eigenvalues --- 0.12615 0.13688 0.14030 0.14244 0.14430 Eigenvalues --- 0.14953 0.15552 0.16710 0.17382 0.20097 Eigenvalues --- 0.20876 0.22258 0.23916 0.25786 0.27292 Eigenvalues --- 0.29639 0.30229 0.32906 0.33900 0.34123 Eigenvalues --- 0.34362 0.34482 0.34614 0.34781 0.34831 Eigenvalues --- 0.34868 0.34990 0.35160 0.35573 0.35811 Eigenvalues --- 0.36840 0.43436 0.900331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.51593243D-05 EMin= 3.18178430D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01221284 RMS(Int)= 0.00010548 Iteration 2 RMS(Cart)= 0.00025231 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000627 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28940 0.00001 0.00000 0.00009 0.00009 2.28949 R2 2.55771 -0.00028 0.00000 -0.00069 -0.00069 2.55702 R3 2.85657 -0.00002 0.00000 0.00011 0.00011 2.85668 R4 2.73176 -0.00011 0.00000 -0.00022 -0.00022 2.73154 R5 2.87389 0.00003 0.00000 -0.00001 -0.00001 2.87388 R6 2.07039 0.00006 0.00000 -0.00001 -0.00001 2.07038 R7 2.07080 -0.00010 0.00000 -0.00012 -0.00012 2.07068 R8 2.89505 -0.00000 0.00000 0.00001 0.00001 2.89506 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07254 -0.00000 0.00000 -0.00001 -0.00001 2.07253 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.90005 -0.00001 0.00000 -0.00002 -0.00002 2.90004 R13 2.07679 0.00000 0.00000 0.00001 0.00001 2.07679 R14 2.07693 -0.00002 0.00000 -0.00005 -0.00005 2.07689 R15 2.07508 -0.00001 0.00000 -0.00001 -0.00001 2.07507 R16 2.07507 0.00001 0.00000 -0.00001 -0.00001 2.07506 R17 2.06089 -0.00001 0.00000 -0.00008 -0.00008 2.06081 R18 2.07065 -0.00007 0.00000 -0.00028 -0.00028 2.07036 R19 2.06800 0.00001 0.00000 0.00013 0.00013 2.06813 A1 2.15816 0.00005 0.00000 0.00024 0.00021 2.15837 A2 2.19067 0.00001 0.00000 0.00000 -0.00003 2.19065 A3 1.93435 -0.00005 0.00000 -0.00023 -0.00027 1.93408 A4 2.02330 -0.00009 0.00000 -0.00013 -0.00013 2.02318 A5 1.88102 -0.00002 0.00000 -0.00004 -0.00004 1.88097 A6 1.90321 -0.00009 0.00000 -0.00091 -0.00091 1.90230 A7 1.89899 0.00006 0.00000 0.00049 0.00049 1.89947 A8 1.95134 0.00004 0.00000 0.00063 0.00063 1.95197 A9 1.95353 0.00004 0.00000 -0.00008 -0.00008 1.95345 A10 1.87487 -0.00003 0.00000 -0.00010 -0.00010 1.87476 A11 1.94201 0.00000 0.00000 0.00001 0.00001 1.94202 A12 1.94033 0.00000 0.00000 0.00001 0.00001 1.94034 A13 1.94043 -0.00000 0.00000 -0.00001 -0.00001 1.94042 A14 1.88033 -0.00000 0.00000 -0.00001 -0.00001 1.88032 A15 1.88032 0.00000 0.00000 -0.00000 -0.00000 1.88032 A16 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A17 1.96861 0.00000 0.00000 0.00002 0.00002 1.96863 A18 1.91023 -0.00001 0.00000 -0.00005 -0.00005 1.91018 A19 1.91002 0.00001 0.00000 0.00004 0.00004 1.91007 A20 1.90955 0.00000 0.00000 0.00003 0.00003 1.90958 A21 1.90979 -0.00001 0.00000 -0.00004 -0.00004 1.90975 A22 1.85199 -0.00000 0.00000 -0.00001 -0.00001 1.85198 A23 1.95960 -0.00002 0.00000 -0.00008 -0.00008 1.95952 A24 1.90275 -0.00001 0.00000 -0.00002 -0.00002 1.90273 A25 1.90185 0.00005 0.00000 0.00025 0.00025 1.90210 A26 1.91861 0.00001 0.00000 -0.00015 -0.00015 1.91846 A27 1.91805 -0.00002 0.00000 0.00002 0.00002 1.91806 A28 1.86020 -0.00001 0.00000 -0.00001 -0.00001 1.86019 A29 1.91097 -0.00002 0.00000 -0.00046 -0.00046 1.91050 A30 1.91655 -0.00024 0.00000 0.00091 0.00091 1.91747 A31 1.92772 0.00025 0.00000 -0.00048 -0.00048 1.92724 A32 1.91091 0.00006 0.00000 0.00108 0.00108 1.91200 A33 1.92385 -0.00007 0.00000 -0.00090 -0.00090 1.92295 A34 1.87351 0.00002 0.00000 -0.00013 -0.00013 1.87338 D1 -0.12567 0.00261 0.00000 0.00000 0.00000 -0.12566 D2 3.01514 0.00215 0.00000 0.01472 0.01472 3.02986 D3 -0.14328 -0.00019 0.00000 0.03253 0.03253 -0.11074 D4 1.95532 -0.00028 0.00000 0.03415 0.03415 1.98946 D5 -2.26495 -0.00025 0.00000 0.03427 0.03426 -2.23068 D6 2.99912 0.00028 0.00000 0.01748 0.01749 3.01661 D7 -1.18547 0.00020 0.00000 0.01910 0.01910 -1.16637 D8 0.87745 0.00022 0.00000 0.01922 0.01922 0.89667 D9 -3.06183 -0.00008 0.00000 -0.02742 -0.02742 -3.08926 D10 1.09983 -0.00007 0.00000 -0.02762 -0.02762 1.07221 D11 -0.94015 -0.00002 0.00000 -0.02726 -0.02726 -0.96740 D12 -3.14030 0.00006 0.00000 -0.00041 -0.00041 -3.14070 D13 1.01252 0.00007 0.00000 -0.00014 -0.00014 1.01238 D14 -1.01128 0.00006 0.00000 -0.00026 -0.00026 -1.01154 D15 -1.04898 -0.00004 0.00000 -0.00118 -0.00118 -1.05016 D16 3.10384 -0.00003 0.00000 -0.00092 -0.00092 3.10292 D17 1.08004 -0.00004 0.00000 -0.00104 -0.00104 1.07900 D18 1.05547 -0.00002 0.00000 -0.00093 -0.00093 1.05454 D19 -1.07490 -0.00001 0.00000 -0.00067 -0.00067 -1.07556 D20 -3.09870 -0.00002 0.00000 -0.00078 -0.00078 -3.09948 D21 3.14149 -0.00000 0.00000 0.00001 0.00001 3.14150 D22 -1.01153 -0.00000 0.00000 0.00003 0.00003 -1.01150 D23 1.01116 0.00000 0.00000 0.00002 0.00002 1.01118 D24 -1.04580 -0.00000 0.00000 0.00002 0.00002 -1.04577 D25 1.08437 0.00000 0.00000 0.00004 0.00004 1.08441 D26 3.10706 0.00000 0.00000 0.00003 0.00003 3.10709 D27 1.04551 -0.00000 0.00000 0.00002 0.00002 1.04553 D28 -3.10750 0.00000 0.00000 0.00004 0.00004 -3.10747 D29 -1.08481 0.00000 0.00000 0.00002 0.00002 -1.08479 D30 3.14135 0.00002 0.00000 0.00011 0.00011 3.14146 D31 -1.02052 -0.00001 0.00000 -0.00008 -0.00008 -1.02060 D32 1.02158 -0.00002 0.00000 -0.00017 -0.00017 1.02140 D33 1.01080 0.00002 0.00000 0.00013 0.00013 1.01093 D34 3.13212 -0.00000 0.00000 -0.00006 -0.00006 3.13206 D35 -1.10897 -0.00001 0.00000 -0.00015 -0.00015 -1.10912 D36 -1.01138 0.00002 0.00000 0.00015 0.00015 -1.01123 D37 1.10994 -0.00000 0.00000 -0.00004 -0.00004 1.10990 D38 -3.13115 -0.00001 0.00000 -0.00013 -0.00013 -3.13128 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.043231 0.001800 NO RMS Displacement 0.012192 0.001200 NO Predicted change in Energy=-1.267481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212151 1.117635 2.349680 2 6 0 0.073213 0.182767 1.633840 3 8 0 1.326795 -0.311063 1.508995 4 6 0 2.371283 0.443552 2.163962 5 6 0 6.229730 -0.170742 2.180640 6 6 0 4.886233 0.495144 2.494698 7 6 0 3.698392 -0.226919 1.844502 8 6 0 -0.899839 -0.600100 0.782079 9 1 0 -1.916881 -0.268838 0.994563 10 1 0 -0.676835 -0.441808 -0.278830 11 1 0 -0.803101 -1.672250 0.979225 12 1 0 2.174090 0.464305 3.241469 13 1 0 2.338630 1.478182 1.804584 14 1 0 3.830422 -0.258031 0.754831 15 1 0 3.662859 -1.270015 2.185761 16 1 0 4.740884 0.530112 3.583473 17 1 0 4.908165 1.540534 2.156218 18 1 0 7.059233 0.364142 2.656267 19 1 0 6.251464 -1.207148 2.538720 20 1 0 6.419797 -0.189458 1.100655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211543 0.000000 3 O 2.261921 1.353116 0.000000 4 C 2.676381 2.372797 1.445469 0.000000 5 C 6.571630 6.190853 4.950714 3.907076 0.000000 6 C 5.138293 4.899370 3.780368 2.537129 1.531999 7 C 4.165979 3.654332 2.396688 1.520790 2.554177 8 C 2.425057 1.511690 2.360053 3.701223 7.278123 9 H 2.581618 2.138480 3.284488 4.501483 8.233084 10 H 3.091417 2.147317 2.688484 4.005261 7.336423 11 H 3.163989 2.153493 2.582623 3.994613 7.290997 12 H 2.629881 2.660342 2.078598 1.095599 4.239913 13 H 2.633174 2.615219 2.076675 1.095755 4.242762 14 H 4.558333 3.883759 2.615287 2.146382 2.792351 15 H 4.554498 3.911618 2.614344 2.145916 2.792357 16 H 5.138092 5.070392 4.082528 2.763605 2.162360 17 H 5.141392 5.049077 4.083322 2.763910 2.162313 18 H 7.316746 7.062771 5.884978 4.714397 1.095626 19 H 6.871584 6.396988 5.110348 4.233326 1.096737 20 H 6.873957 6.379809 5.110792 4.233412 1.096741 6 7 8 9 10 6 C 0.000000 7 C 1.534633 0.000000 8 C 6.132802 4.734103 0.000000 9 H 7.008312 5.679388 1.090532 0.000000 10 H 6.286339 4.867989 1.095589 1.785823 0.000000 11 H 6.273976 4.806362 1.094408 1.791733 1.764265 12 H 2.813244 2.180093 4.078062 4.724630 4.619666 13 H 2.816542 2.181265 3.981514 4.670930 4.137632 14 H 2.170057 1.098081 4.742692 5.752312 4.627915 15 H 2.169764 1.098075 4.820510 5.792651 5.058960 16 H 1.098990 2.164234 6.398667 7.187950 6.724113 17 H 1.099041 2.164396 6.340622 7.155734 6.407134 18 H 2.182932 3.507644 8.233417 9.150549 8.313308 19 H 2.182565 2.821518 7.388871 8.365806 7.518354 20 H 2.182625 2.821481 7.338064 8.337731 7.233867 11 12 13 14 15 11 H 0.000000 12 H 4.306539 0.000000 13 H 4.525142 1.766256 0.000000 14 H 4.849732 3.073853 2.518306 0.000000 15 H 4.643524 2.517701 3.074324 1.760611 0.000000 16 H 6.509092 2.590315 3.135939 3.074301 2.521150 17 H 6.657766 3.132285 2.594234 2.521954 3.074224 18 H 8.293108 4.921089 4.924484 3.798391 3.798315 19 H 7.239836 4.462352 4.802106 3.153494 2.613313 20 H 7.374528 4.799637 4.464579 2.613265 3.153690 16 17 18 19 20 16 H 0.000000 17 H 1.756700 0.000000 18 H 2.502398 2.502207 0.000000 19 H 2.528128 3.082291 1.770667 0.000000 20 H 3.082355 2.528263 1.770672 1.769762 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9700999 0.7070182 0.6553033 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3231430368 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001165 0.015499 0.000160 Rot= 0.999995 -0.003083 -0.000293 -0.000705 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334409708 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000414704 0.001511494 -0.001832905 2 6 -0.000717290 -0.002749299 0.003459642 3 8 0.000558481 0.002232355 -0.003195878 4 6 -0.000253858 -0.001014757 0.001557941 5 6 -0.000002994 0.000000591 0.000001794 6 6 0.000005806 -0.000003025 0.000000451 7 6 0.000005342 0.000000762 -0.000000784 8 6 -0.000001372 0.000007102 0.000005222 9 1 -0.000003629 -0.000000913 -0.000003584 10 1 0.000000274 0.000001805 0.000001183 11 1 -0.000001800 0.000000813 0.000005594 12 1 -0.000000497 0.000002757 -0.000000949 13 1 -0.000000378 0.000006001 0.000005163 14 1 -0.000000192 0.000001173 0.000000772 15 1 -0.000000638 0.000000847 -0.000000686 16 1 -0.000001722 -0.000000098 -0.000000284 17 1 -0.000001190 0.000000377 -0.000000590 18 1 0.000000060 0.000000279 0.000000038 19 1 0.000000560 0.000001102 -0.000001066 20 1 0.000000334 0.000000633 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459642 RMS 0.000864957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860255 RMS 0.000380548 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-05 DEPred=-1.27D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 6.5430D-01 2.4963D-01 Trust test= 1.00D+00 RLast= 8.32D-02 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00194 0.00224 0.00248 0.00290 Eigenvalues --- 0.03535 0.03947 0.04092 0.04143 0.04566 Eigenvalues --- 0.05105 0.05417 0.05483 0.05769 0.06095 Eigenvalues --- 0.06467 0.07302 0.08233 0.10582 0.10822 Eigenvalues --- 0.12615 0.13693 0.14030 0.14247 0.14431 Eigenvalues --- 0.14950 0.15553 0.16710 0.17383 0.20100 Eigenvalues --- 0.20881 0.22257 0.23918 0.25789 0.27292 Eigenvalues --- 0.29639 0.30227 0.32907 0.33897 0.34122 Eigenvalues --- 0.34362 0.34486 0.34614 0.34782 0.34831 Eigenvalues --- 0.34868 0.34990 0.35160 0.35573 0.35814 Eigenvalues --- 0.36838 0.43397 0.900291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.07698682D-07 EMin= 3.12100511D-04 Quartic linear search produced a step of 0.00794. Iteration 1 RMS(Cart)= 0.00274674 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28949 -0.00001 0.00000 -0.00001 -0.00001 2.28948 R2 2.55702 -0.00001 -0.00001 -0.00001 -0.00002 2.55700 R3 2.85668 -0.00001 0.00000 -0.00001 -0.00001 2.85667 R4 2.73154 0.00000 -0.00000 0.00002 0.00002 2.73156 R5 2.87388 0.00000 -0.00000 0.00002 0.00002 2.87389 R6 2.07038 -0.00000 -0.00000 0.00001 0.00001 2.07039 R7 2.07068 0.00000 -0.00000 -0.00001 -0.00001 2.07067 R8 2.89506 -0.00000 0.00000 -0.00001 -0.00001 2.89505 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07043 R10 2.07253 -0.00000 -0.00000 -0.00000 -0.00000 2.07253 R11 2.07254 0.00000 -0.00000 0.00000 0.00000 2.07254 R12 2.90004 -0.00000 -0.00000 -0.00000 -0.00000 2.90003 R13 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 R14 2.07689 0.00000 -0.00000 0.00000 0.00000 2.07689 R15 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07507 R16 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 R17 2.06081 0.00000 -0.00000 -0.00001 -0.00001 2.06080 R18 2.07036 -0.00000 -0.00000 -0.00006 -0.00006 2.07030 R19 2.06813 -0.00000 0.00000 0.00007 0.00007 2.06820 A1 2.15837 -0.00001 0.00000 -0.00002 -0.00001 2.15835 A2 2.19065 0.00001 -0.00000 -0.00000 -0.00000 2.19064 A3 1.93408 0.00002 -0.00000 0.00001 0.00001 1.93409 A4 2.02318 -0.00003 -0.00000 -0.00011 -0.00011 2.02306 A5 1.88097 0.00000 -0.00000 0.00003 0.00003 1.88100 A6 1.90230 -0.00000 -0.00001 -0.00002 -0.00003 1.90227 A7 1.89947 0.00000 0.00000 0.00003 0.00004 1.89951 A8 1.95197 0.00000 0.00000 -0.00003 -0.00002 1.95195 A9 1.95345 -0.00000 -0.00000 0.00003 0.00003 1.95349 A10 1.87476 -0.00000 -0.00000 -0.00005 -0.00005 1.87471 A11 1.94202 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A12 1.94034 0.00000 0.00000 0.00001 0.00001 1.94035 A13 1.94042 0.00000 -0.00000 0.00000 0.00000 1.94042 A14 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A15 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A16 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A17 1.96863 0.00000 0.00000 0.00001 0.00001 1.96864 A18 1.91018 0.00000 -0.00000 0.00001 0.00001 1.91019 A19 1.91007 -0.00000 0.00000 0.00000 0.00000 1.91007 A20 1.90958 -0.00000 0.00000 -0.00001 -0.00001 1.90957 A21 1.90975 -0.00000 -0.00000 -0.00002 -0.00002 1.90974 A22 1.85198 0.00000 -0.00000 -0.00000 -0.00000 1.85198 A23 1.95952 0.00000 -0.00000 0.00000 0.00000 1.95953 A24 1.90273 -0.00000 -0.00000 -0.00001 -0.00001 1.90272 A25 1.90210 -0.00000 0.00000 0.00001 0.00001 1.90211 A26 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91845 A27 1.91806 0.00000 0.00000 0.00000 0.00000 1.91807 A28 1.86019 0.00000 -0.00000 0.00000 0.00000 1.86020 A29 1.91050 0.00001 -0.00000 0.00002 0.00001 1.91052 A30 1.91747 -0.00000 0.00001 0.00033 0.00034 1.91781 A31 1.92724 -0.00000 -0.00000 -0.00036 -0.00036 1.92688 A32 1.91200 -0.00000 0.00001 0.00037 0.00038 1.91238 A33 1.92295 -0.00000 -0.00001 -0.00029 -0.00029 1.92266 A34 1.87338 0.00000 -0.00000 -0.00007 -0.00007 1.87331 D1 -0.12566 0.00286 0.00000 0.00000 0.00000 -0.12566 D2 3.02986 0.00175 0.00012 0.00047 0.00059 3.03044 D3 -0.11074 -0.00057 0.00026 0.00652 0.00678 -0.10396 D4 1.98946 -0.00057 0.00027 0.00719 0.00746 1.99693 D5 -2.23068 -0.00057 0.00027 0.00710 0.00737 -2.22332 D6 3.01661 0.00057 0.00014 0.00604 0.00618 3.02279 D7 -1.16637 0.00057 0.00015 0.00671 0.00686 -1.15951 D8 0.89667 0.00057 0.00015 0.00662 0.00677 0.90343 D9 -3.08926 0.00000 -0.00022 0.00157 0.00135 -3.08790 D10 1.07221 0.00000 -0.00022 0.00160 0.00138 1.07359 D11 -0.96740 0.00000 -0.00022 0.00165 0.00143 -0.96597 D12 -3.14070 0.00000 -0.00000 0.00012 0.00012 -3.14059 D13 1.01238 0.00000 -0.00000 0.00013 0.00013 1.01251 D14 -1.01154 0.00000 -0.00000 0.00013 0.00013 -1.01141 D15 -1.05016 0.00000 -0.00001 0.00010 0.00009 -1.05007 D16 3.10292 0.00000 -0.00001 0.00011 0.00010 3.10302 D17 1.07900 0.00000 -0.00001 0.00011 0.00010 1.07910 D18 1.05454 -0.00000 -0.00001 0.00004 0.00003 1.05457 D19 -1.07556 -0.00000 -0.00001 0.00005 0.00005 -1.07552 D20 -3.09948 -0.00000 -0.00001 0.00005 0.00005 -3.09944 D21 3.14150 -0.00000 0.00000 0.00002 0.00002 3.14152 D22 -1.01150 -0.00000 0.00000 0.00002 0.00002 -1.01148 D23 1.01118 0.00000 0.00000 0.00003 0.00003 1.01121 D24 -1.04577 -0.00000 0.00000 0.00002 0.00002 -1.04576 D25 1.08441 -0.00000 0.00000 0.00002 0.00002 1.08443 D26 3.10709 0.00000 0.00000 0.00003 0.00003 3.10712 D27 1.04553 0.00000 0.00000 0.00002 0.00002 1.04555 D28 -3.10747 -0.00000 0.00000 0.00002 0.00002 -3.10744 D29 -1.08479 0.00000 0.00000 0.00003 0.00003 -1.08476 D30 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14145 D31 -1.02060 0.00000 -0.00000 -0.00002 -0.00002 -1.02062 D32 1.02140 0.00000 -0.00000 -0.00002 -0.00002 1.02139 D33 1.01093 -0.00000 0.00000 -0.00002 -0.00002 1.01092 D34 3.13206 -0.00000 -0.00000 -0.00003 -0.00003 3.13203 D35 -1.10912 -0.00000 -0.00000 -0.00003 -0.00003 -1.10915 D36 -1.01123 0.00000 0.00000 -0.00000 -0.00000 -1.01124 D37 1.10990 0.00000 -0.00000 -0.00002 -0.00002 1.10988 D38 -3.13128 0.00000 -0.00000 -0.00002 -0.00002 -3.13130 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011911 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-5.704965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.211939 1.117987 2.349231 2 6 0 0.073321 0.183006 1.633504 3 8 0 1.326744 -0.311332 1.509175 4 6 0 2.371169 0.442966 2.164632 5 6 0 6.229806 -0.170194 2.180024 6 6 0 4.886164 0.494948 2.495004 7 6 0 3.698430 -0.226773 1.844234 8 6 0 -0.899848 -0.599964 0.781982 9 1 0 -1.916320 -0.263856 0.989500 10 1 0 -0.672502 -0.448111 -0.278914 11 1 0 -0.808038 -1.671491 0.984993 12 1 0 2.174210 0.462582 3.242209 13 1 0 2.338102 1.477958 1.806348 14 1 0 3.830284 -0.256665 0.754509 15 1 0 3.663268 -1.270247 2.184371 16 1 0 4.740966 0.528721 3.583837 17 1 0 4.907718 1.540703 2.157624 18 1 0 7.059221 0.364426 2.656102 19 1 0 6.251910 -1.206979 2.536977 20 1 0 6.419718 -0.187685 1.099990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211539 0.000000 3 O 2.261900 1.353106 0.000000 4 C 2.676224 2.372716 1.445480 0.000000 5 C 6.571463 6.190779 4.950756 3.907082 0.000000 6 C 5.138101 4.899281 3.780400 2.537135 1.531992 7 C 4.165859 3.654277 2.396729 1.520798 2.554178 8 C 2.425045 1.511685 2.360049 3.701213 7.278132 9 H 2.581332 2.138480 3.284780 4.501454 8.233195 10 H 3.093853 2.147534 2.685694 4.003606 7.332495 11 H 3.161908 2.153257 2.584974 3.996227 7.294741 12 H 2.630717 2.660795 2.078593 1.095605 4.239871 13 H 2.631921 2.614577 2.076708 1.095751 4.242806 14 H 4.557672 3.883390 2.615382 2.146380 2.792360 15 H 4.555004 3.911920 2.614336 2.145929 2.792357 16 H 5.138361 5.070525 4.082502 2.763592 2.162364 17 H 5.140650 5.048706 4.083368 2.763903 2.162310 18 H 7.316542 7.062678 5.885014 4.714398 1.095626 19 H 6.871831 6.397131 5.110365 4.233334 1.096735 20 H 6.873445 6.379561 5.110881 4.233430 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.132799 4.734112 0.000000 9 H 7.008289 5.679556 1.090526 0.000000 10 H 6.283531 4.864339 1.095557 1.786031 0.000000 11 H 6.276745 4.809757 1.094446 1.791576 1.764225 12 H 2.813194 2.180089 4.078181 4.725976 4.618597 13 H 2.816589 2.181292 3.981383 4.669183 4.137850 14 H 2.170053 1.098080 4.742654 5.751411 4.623819 15 H 2.169766 1.098074 4.820582 5.794164 5.053967 16 H 1.098991 2.164225 6.398680 7.188756 6.721658 17 H 1.099041 2.164385 6.340558 7.154610 6.405541 18 H 2.182925 3.507643 8.233417 9.150554 8.309878 19 H 2.182563 2.821517 7.388920 8.366849 7.513496 20 H 2.182622 2.821495 7.338062 8.337118 7.229715 11 12 13 14 15 11 H 0.000000 12 H 4.306169 0.000000 13 H 4.526793 1.766224 0.000000 14 H 4.854780 3.073849 2.518311 0.000000 15 H 4.646728 2.517739 3.074345 1.760610 0.000000 16 H 6.510481 2.590236 3.135964 3.074292 2.521155 17 H 6.660564 3.132209 2.594274 2.521929 3.074217 18 H 8.296465 4.921025 4.924530 3.798400 3.798313 19 H 7.243431 4.462334 4.802146 3.153500 2.613313 20 H 7.379387 4.799613 4.464627 2.613289 3.153702 16 17 18 19 20 16 H 0.000000 17 H 1.756701 0.000000 18 H 2.502397 2.502213 0.000000 19 H 2.528146 3.082291 1.770665 0.000000 20 H 3.082360 2.528252 1.770671 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9700484 0.7070330 0.6553162 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3251342104 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.000050 0.000019 -0.000119 Rot= 1.000000 0.000009 0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334409774 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000415346 0.001524999 -0.001832243 2 6 -0.000737645 -0.002762580 0.003467733 3 8 0.000571373 0.002246960 -0.003197149 4 6 -0.000245114 -0.001017454 0.001560896 5 6 -0.000000066 0.000000086 0.000000258 6 6 0.000000512 0.000000075 0.000000837 7 6 -0.000001005 0.000000109 -0.000001833 8 6 0.000000176 0.000003590 -0.000000476 9 1 -0.000001874 -0.000000917 -0.000001240 10 1 -0.000000804 0.000001506 0.000000697 11 1 -0.000000856 -0.000000201 0.000002151 12 1 0.000000270 0.000000803 0.000000216 13 1 0.000000301 0.000001264 0.000000721 14 1 -0.000000376 0.000000469 0.000000051 15 1 -0.000000057 0.000000070 -0.000000294 16 1 -0.000000062 -0.000000236 0.000000016 17 1 -0.000000297 0.000000176 0.000000278 18 1 0.000000066 0.000000274 -0.000000032 19 1 0.000000235 0.000000288 -0.000000511 20 1 -0.000000121 0.000000721 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467733 RMS 0.000867805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863848 RMS 0.000380998 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.60D-08 DEPred=-5.70D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.71D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00026 0.00195 0.00224 0.00248 0.00290 Eigenvalues --- 0.03535 0.03947 0.04119 0.04143 0.04566 Eigenvalues --- 0.05104 0.05417 0.05483 0.05765 0.06096 Eigenvalues --- 0.06469 0.07303 0.08233 0.10581 0.10823 Eigenvalues --- 0.12615 0.13690 0.14030 0.14250 0.14427 Eigenvalues --- 0.14953 0.15556 0.16711 0.17392 0.20203 Eigenvalues --- 0.20976 0.22050 0.23893 0.25798 0.27296 Eigenvalues --- 0.29636 0.30248 0.32881 0.33898 0.34121 Eigenvalues --- 0.34369 0.34493 0.34614 0.34780 0.34829 Eigenvalues --- 0.34868 0.34987 0.35161 0.35571 0.35805 Eigenvalues --- 0.36839 0.43596 0.899871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.39154533D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23309 -0.23309 Iteration 1 RMS(Cart)= 0.00057627 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28948 -0.00000 -0.00000 -0.00000 -0.00000 2.28947 R2 2.55700 0.00000 -0.00000 0.00000 -0.00000 2.55700 R3 2.85667 -0.00000 -0.00000 0.00000 0.00000 2.85667 R4 2.73156 0.00000 0.00000 -0.00001 -0.00000 2.73156 R5 2.87389 -0.00000 0.00000 -0.00001 -0.00000 2.87389 R6 2.07039 0.00000 0.00000 -0.00000 0.00000 2.07040 R7 2.07067 0.00000 -0.00000 0.00000 0.00000 2.07067 R8 2.89505 -0.00000 -0.00000 0.00000 -0.00000 2.89505 R9 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R10 2.07253 -0.00000 -0.00000 0.00000 -0.00000 2.07253 R11 2.07254 -0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.90003 0.00000 -0.00000 0.00000 0.00000 2.90004 R13 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 R14 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R15 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07507 R16 2.07506 -0.00000 -0.00000 0.00000 0.00000 2.07506 R17 2.06080 0.00000 -0.00000 0.00000 -0.00000 2.06079 R18 2.07030 -0.00000 -0.00001 -0.00000 -0.00002 2.07029 R19 2.06820 0.00000 0.00002 0.00000 0.00002 2.06822 A1 2.15835 -0.00001 -0.00000 0.00003 0.00002 2.15837 A2 2.19064 0.00001 -0.00000 -0.00004 -0.00004 2.19060 A3 1.93409 0.00001 0.00000 0.00001 0.00001 1.93411 A4 2.02306 0.00000 -0.00003 0.00004 0.00002 2.02308 A5 1.88100 -0.00000 0.00001 -0.00002 -0.00001 1.88099 A6 1.90227 0.00000 -0.00001 0.00002 0.00001 1.90229 A7 1.89951 0.00000 0.00001 -0.00000 0.00001 1.89952 A8 1.95195 0.00000 -0.00000 0.00001 0.00001 1.95195 A9 1.95349 -0.00000 0.00001 -0.00001 -0.00000 1.95348 A10 1.87471 -0.00000 -0.00001 0.00000 -0.00001 1.87470 A11 1.94202 0.00000 -0.00000 0.00000 0.00000 1.94202 A12 1.94035 0.00000 0.00000 0.00000 0.00000 1.94035 A13 1.94042 -0.00000 0.00000 -0.00000 -0.00000 1.94042 A14 1.88032 -0.00000 -0.00000 0.00000 0.00000 1.88032 A15 1.88032 0.00000 -0.00000 0.00000 -0.00000 1.88032 A16 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A17 1.96864 0.00000 0.00000 -0.00000 -0.00000 1.96864 A18 1.91019 -0.00000 0.00000 -0.00000 0.00000 1.91020 A19 1.91007 0.00000 0.00000 -0.00000 0.00000 1.91007 A20 1.90957 -0.00000 -0.00000 0.00000 0.00000 1.90957 A21 1.90974 -0.00000 -0.00000 0.00000 -0.00000 1.90974 A22 1.85198 0.00000 -0.00000 0.00000 0.00000 1.85198 A23 1.95953 -0.00000 0.00000 0.00000 0.00000 1.95953 A24 1.90272 -0.00000 -0.00000 -0.00000 -0.00000 1.90271 A25 1.90211 -0.00000 0.00000 -0.00000 -0.00000 1.90211 A26 1.91845 0.00000 -0.00000 0.00001 0.00000 1.91846 A27 1.91807 0.00000 0.00000 -0.00000 0.00000 1.91807 A28 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A29 1.91052 0.00000 0.00000 0.00000 0.00000 1.91052 A30 1.91781 -0.00000 0.00008 0.00000 0.00008 1.91789 A31 1.92688 -0.00000 -0.00008 0.00000 -0.00008 1.92680 A32 1.91238 -0.00000 0.00009 -0.00001 0.00008 1.91246 A33 1.92266 -0.00000 -0.00007 -0.00001 -0.00008 1.92258 A34 1.87331 0.00000 -0.00002 0.00001 -0.00000 1.87331 D1 -0.12566 0.00286 0.00000 0.00000 0.00000 -0.12566 D2 3.03044 0.00175 0.00014 -0.00003 0.00011 3.03055 D3 -0.10396 -0.00057 0.00158 0.00001 0.00159 -0.10238 D4 1.99693 -0.00057 0.00174 -0.00000 0.00174 1.99867 D5 -2.22332 -0.00057 0.00172 0.00002 0.00174 -2.22158 D6 3.02279 0.00057 0.00144 0.00004 0.00148 3.02426 D7 -1.15951 0.00057 0.00160 0.00003 0.00163 -1.15788 D8 0.90343 0.00057 0.00158 0.00005 0.00163 0.90506 D9 -3.08790 0.00000 0.00032 -0.00022 0.00010 -3.08781 D10 1.07359 0.00000 0.00032 -0.00023 0.00009 1.07368 D11 -0.96597 -0.00000 0.00033 -0.00024 0.00009 -0.96588 D12 -3.14059 0.00000 0.00003 -0.00000 0.00002 -3.14056 D13 1.01251 -0.00000 0.00003 -0.00001 0.00002 1.01253 D14 -1.01141 -0.00000 0.00003 -0.00001 0.00002 -1.01139 D15 -1.05007 0.00000 0.00002 0.00001 0.00003 -1.05004 D16 3.10302 0.00000 0.00002 0.00001 0.00003 3.10305 D17 1.07910 0.00000 0.00002 0.00001 0.00003 1.07914 D18 1.05457 0.00000 0.00001 0.00002 0.00002 1.05460 D19 -1.07552 -0.00000 0.00001 0.00001 0.00002 -1.07550 D20 -3.09944 -0.00000 0.00001 0.00001 0.00002 -3.09941 D21 3.14152 -0.00000 0.00000 -0.00001 -0.00000 3.14151 D22 -1.01148 -0.00000 0.00000 -0.00001 -0.00000 -1.01148 D23 1.01121 -0.00000 0.00001 -0.00001 -0.00000 1.01120 D24 -1.04576 -0.00000 0.00000 -0.00001 -0.00000 -1.04576 D25 1.08443 0.00000 0.00000 -0.00000 -0.00000 1.08443 D26 3.10712 0.00000 0.00001 -0.00001 0.00000 3.10712 D27 1.04555 -0.00000 0.00000 -0.00001 -0.00000 1.04555 D28 -3.10744 0.00000 0.00001 -0.00001 -0.00000 -3.10745 D29 -1.08476 0.00000 0.00001 -0.00001 0.00000 -1.08476 D30 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14146 D31 -1.02062 -0.00000 -0.00000 0.00001 0.00000 -1.02062 D32 1.02139 0.00000 -0.00000 0.00001 0.00001 1.02139 D33 1.01092 -0.00000 -0.00000 0.00001 0.00000 1.01092 D34 3.13203 -0.00000 -0.00001 0.00001 -0.00000 3.13203 D35 -1.10915 0.00000 -0.00001 0.00001 0.00000 -1.10915 D36 -1.01124 -0.00000 -0.00000 0.00000 0.00000 -1.01123 D37 1.10988 -0.00000 -0.00000 0.00000 0.00000 1.10988 D38 -3.13130 0.00000 -0.00000 0.00001 0.00000 -3.13130 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-5.549329D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.212002 1.117887 2.349319 2 6 0 0.073324 0.183004 1.633493 3 8 0 1.326758 -0.311297 1.509147 4 6 0 2.371161 0.442920 2.164730 5 6 0 6.229819 -0.170114 2.179909 6 6 0 4.886162 0.494913 2.495066 7 6 0 3.698437 -0.226704 1.844160 8 6 0 -0.899843 -0.599956 0.781958 9 1 0 -1.916197 -0.262829 0.988395 10 1 0 -0.671545 -0.449446 -0.278916 11 1 0 -0.809103 -1.671351 0.986199 12 1 0 2.174232 0.462326 3.242318 13 1 0 2.338047 1.477983 1.806652 14 1 0 3.830266 -0.256353 0.754425 15 1 0 3.663314 -1.270254 2.184069 16 1 0 4.740985 0.528439 3.583909 17 1 0 4.907673 1.540742 2.157916 18 1 0 7.059227 0.364428 2.656085 19 1 0 6.251967 -1.206978 2.536631 20 1 0 6.419704 -0.187359 1.099866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211538 0.000000 3 O 2.261910 1.353105 0.000000 4 C 2.676264 2.372726 1.445480 0.000000 5 C 6.571507 6.190775 4.950743 3.907080 0.000000 6 C 5.138152 4.899286 3.780392 2.537134 1.531992 7 C 4.165890 3.654270 2.396717 1.520796 2.554178 8 C 2.425022 1.511685 2.360059 3.701232 7.278125 9 H 2.581234 2.138483 3.284857 4.501476 8.233217 10 H 3.094403 2.147587 2.685045 4.003222 7.331621 11 H 3.161404 2.153207 2.585560 3.996643 7.295551 12 H 2.630840 2.660855 2.078601 1.095606 4.239868 13 H 2.631902 2.614561 2.076714 1.095752 4.242809 14 H 4.557647 3.883350 2.615373 2.146375 2.792364 15 H 4.555063 3.911920 2.614309 2.145925 2.792360 16 H 5.138457 5.070553 4.082492 2.763593 2.162365 17 H 5.140672 5.048703 4.083369 2.763901 2.162310 18 H 7.316596 7.062680 5.885004 4.714398 1.095626 19 H 6.871898 6.397135 5.110347 4.233335 1.096735 20 H 6.873450 6.379535 5.110868 4.233424 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534633 0.000000 8 C 6.132807 4.734107 0.000000 9 H 7.008303 5.679590 1.090526 0.000000 10 H 6.282904 4.863518 1.095548 1.786074 0.000000 11 H 6.277373 4.810511 1.094457 1.791534 1.764225 12 H 2.813185 2.180094 4.078204 4.726269 4.618317 13 H 2.816599 2.181290 3.981427 4.668893 4.137901 14 H 2.170056 1.098080 4.742652 5.751227 4.622919 15 H 2.169767 1.098074 4.820541 5.794435 5.052823 16 H 1.098990 2.164226 6.398683 7.188940 6.721098 17 H 1.099042 2.164385 6.340590 7.154428 6.405206 18 H 2.182926 3.507644 8.233418 9.150566 8.309118 19 H 2.182564 2.821519 7.388892 8.367039 7.512401 20 H 2.182619 2.821492 7.338056 8.336987 7.228799 11 12 13 14 15 11 H 0.000000 12 H 4.306150 0.000000 13 H 4.527251 1.766219 0.000000 14 H 4.855891 3.073850 2.518297 0.000000 15 H 4.647395 2.517754 3.074343 1.760611 0.000000 16 H 6.510810 2.590227 3.135982 3.074294 2.521155 17 H 6.661230 3.132189 2.594282 2.521932 3.074217 18 H 8.297200 4.921019 4.924538 3.798403 3.798317 19 H 7.244182 4.462342 4.802151 3.153503 2.613317 20 H 7.380433 4.799606 4.464620 2.613289 3.153703 16 17 18 19 20 16 H 0.000000 17 H 1.756701 0.000000 18 H 2.502399 2.502213 0.000000 19 H 2.528148 3.082291 1.770665 0.000000 20 H 3.082358 2.528249 1.770671 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9700665 0.7070304 0.6553137 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3248448460 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000027 0.000105 0.000020 Rot= 1.000000 -0.000024 -0.000003 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334409780 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000421904 0.001529088 -0.001828274 2 6 -0.000745662 -0.002762321 0.003464975 3 8 0.000569353 0.002247933 -0.003196963 4 6 -0.000246208 -0.001015263 0.001560505 5 6 0.000000137 0.000000251 -0.000000055 6 6 0.000000060 0.000000046 0.000000251 7 6 0.000000208 0.000000040 0.000000042 8 6 0.000001029 -0.000000361 -0.000000599 9 1 -0.000000271 -0.000000440 0.000000028 10 1 -0.000000191 0.000000471 0.000000163 11 1 -0.000000096 -0.000000242 -0.000000094 12 1 0.000000034 -0.000000613 0.000000196 13 1 -0.000000334 -0.000000045 0.000000322 14 1 -0.000000056 0.000000474 -0.000000013 15 1 0.000000219 0.000000120 -0.000000371 16 1 -0.000000142 -0.000000300 0.000000073 17 1 -0.000000209 0.000000089 0.000000364 18 1 -0.000000014 0.000000240 0.000000031 19 1 0.000000167 0.000000232 -0.000000429 20 1 0.000000072 0.000000601 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464975 RMS 0.000867714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864630 RMS 0.000381097 Search for a local minimum. Step number 4 out of a maximum of 101 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.45D-09 DEPred=-5.55D-09 R= 9.81D-01 Trust test= 9.81D-01 RLast= 4.02D-03 DXMaxT set to 3.89D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00195 0.00224 0.00248 0.00290 Eigenvalues --- 0.03535 0.03947 0.04092 0.04143 0.04566 Eigenvalues --- 0.05106 0.05417 0.05483 0.05759 0.06067 Eigenvalues --- 0.06469 0.07305 0.08231 0.10577 0.10823 Eigenvalues --- 0.12616 0.13708 0.14028 0.14252 0.14448 Eigenvalues --- 0.14958 0.15552 0.16711 0.17405 0.20267 Eigenvalues --- 0.21295 0.21797 0.23892 0.25827 0.27297 Eigenvalues --- 0.29627 0.30253 0.32949 0.33914 0.34125 Eigenvalues --- 0.34378 0.34508 0.34613 0.34777 0.34825 Eigenvalues --- 0.34870 0.34984 0.35161 0.35579 0.35873 Eigenvalues --- 0.36845 0.43741 0.900181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.32451457D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.97802 0.02198 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28947 0.00000 0.00000 0.00000 0.00000 2.28947 R2 2.55700 -0.00000 0.00000 0.00000 0.00000 2.55700 R3 2.85667 -0.00000 -0.00000 -0.00000 -0.00000 2.85667 R4 2.73156 0.00000 0.00000 0.00000 0.00000 2.73156 R5 2.87389 0.00000 0.00000 0.00000 0.00000 2.87389 R6 2.07040 0.00000 -0.00000 0.00000 0.00000 2.07040 R7 2.07067 0.00000 -0.00000 -0.00000 -0.00000 2.07067 R8 2.89505 0.00000 0.00000 0.00000 0.00000 2.89505 R9 2.07043 0.00000 -0.00000 -0.00000 -0.00000 2.07043 R10 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07253 R11 2.07254 0.00000 0.00000 0.00000 0.00000 2.07254 R12 2.90004 0.00000 -0.00000 0.00000 0.00000 2.90004 R13 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 R14 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 R15 2.07507 -0.00000 0.00000 -0.00000 -0.00000 2.07507 R16 2.07506 -0.00000 -0.00000 -0.00000 -0.00000 2.07506 R17 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R18 2.07029 -0.00000 0.00000 -0.00000 -0.00000 2.07029 R19 2.06822 0.00000 -0.00000 0.00000 -0.00000 2.06822 A1 2.15837 -0.00001 -0.00000 -0.00000 -0.00000 2.15837 A2 2.19060 0.00002 0.00000 0.00000 0.00000 2.19061 A3 1.93411 0.00000 -0.00000 0.00000 -0.00000 1.93411 A4 2.02308 -0.00000 -0.00000 -0.00001 -0.00001 2.02307 A5 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A6 1.90229 -0.00000 -0.00000 -0.00000 -0.00000 1.90228 A7 1.89952 -0.00000 -0.00000 -0.00000 -0.00000 1.89951 A8 1.95195 -0.00000 -0.00000 -0.00000 -0.00000 1.95195 A9 1.95348 0.00000 0.00000 0.00000 0.00000 1.95349 A10 1.87470 0.00000 0.00000 0.00000 0.00000 1.87470 A11 1.94202 0.00000 -0.00000 -0.00000 -0.00000 1.94202 A12 1.94035 0.00000 -0.00000 0.00000 0.00000 1.94035 A13 1.94042 0.00000 0.00000 0.00000 0.00000 1.94042 A14 1.88032 -0.00000 -0.00000 0.00000 0.00000 1.88032 A15 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A16 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A17 1.96864 0.00000 0.00000 0.00000 0.00000 1.96864 A18 1.91020 0.00000 -0.00000 0.00000 0.00000 1.91020 A19 1.91007 -0.00000 -0.00000 -0.00000 -0.00000 1.91007 A20 1.90957 -0.00000 -0.00000 -0.00000 -0.00000 1.90957 A21 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A22 1.85198 0.00000 -0.00000 0.00000 0.00000 1.85198 A23 1.95953 0.00000 -0.00000 -0.00000 -0.00000 1.95953 A24 1.90271 -0.00000 0.00000 -0.00000 -0.00000 1.90271 A25 1.90211 0.00000 0.00000 0.00000 0.00000 1.90211 A26 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A27 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91807 A28 1.86020 0.00000 -0.00000 0.00000 0.00000 1.86020 A29 1.91052 0.00000 -0.00000 0.00000 0.00000 1.91052 A30 1.91789 -0.00000 -0.00000 0.00000 -0.00000 1.91789 A31 1.92680 -0.00000 0.00000 -0.00000 0.00000 1.92680 A32 1.91246 -0.00000 -0.00000 -0.00000 -0.00000 1.91245 A33 1.92258 -0.00000 0.00000 -0.00000 -0.00000 1.92258 A34 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 D1 -0.12566 0.00286 -0.00000 0.00000 0.00000 -0.12566 D2 3.03055 0.00175 -0.00000 0.00001 0.00000 3.03056 D3 -0.10238 -0.00057 -0.00003 -0.00000 -0.00004 -0.10241 D4 1.99867 -0.00057 -0.00004 -0.00000 -0.00004 1.99863 D5 -2.22158 -0.00057 -0.00004 0.00000 -0.00003 -2.22161 D6 3.02426 0.00057 -0.00003 -0.00001 -0.00004 3.02423 D7 -1.15788 0.00057 -0.00004 -0.00001 -0.00004 -1.15792 D8 0.90506 0.00057 -0.00004 0.00000 -0.00004 0.90503 D9 -3.08781 -0.00000 -0.00000 0.00004 0.00003 -3.08777 D10 1.07368 0.00000 -0.00000 0.00004 0.00004 1.07372 D11 -0.96588 0.00000 -0.00000 0.00004 0.00004 -0.96584 D12 -3.14056 0.00000 -0.00000 0.00001 0.00001 -3.14056 D13 1.01253 -0.00000 -0.00000 0.00001 0.00001 1.01254 D14 -1.01139 -0.00000 -0.00000 0.00001 0.00001 -1.01138 D15 -1.05004 0.00000 -0.00000 0.00001 0.00000 -1.05003 D16 3.10305 0.00000 -0.00000 0.00001 0.00000 3.10306 D17 1.07914 0.00000 -0.00000 0.00000 0.00000 1.07914 D18 1.05460 0.00000 -0.00000 0.00001 0.00001 1.05460 D19 -1.07550 0.00000 -0.00000 0.00001 0.00001 -1.07549 D20 -3.09941 -0.00000 -0.00000 0.00001 0.00000 -3.09941 D21 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D22 -1.01148 -0.00000 0.00000 0.00000 0.00000 -1.01148 D23 1.01120 0.00000 0.00000 0.00000 0.00000 1.01121 D24 -1.04576 0.00000 0.00000 0.00000 0.00000 -1.04575 D25 1.08443 -0.00000 0.00000 0.00000 0.00000 1.08443 D26 3.10712 0.00000 -0.00000 0.00000 0.00000 3.10712 D27 1.04555 0.00000 0.00000 0.00000 0.00000 1.04555 D28 -3.10745 -0.00000 0.00000 0.00000 0.00000 -3.10744 D29 -1.08476 0.00000 -0.00000 0.00000 0.00000 -1.08475 D30 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D31 -1.02062 0.00000 -0.00000 0.00000 0.00000 -1.02062 D32 1.02139 0.00000 -0.00000 0.00000 0.00000 1.02139 D33 1.01092 -0.00000 -0.00000 0.00000 0.00000 1.01092 D34 3.13203 -0.00000 0.00000 0.00000 0.00000 3.13203 D35 -1.10915 -0.00000 -0.00000 0.00000 0.00000 -1.10915 D36 -1.01123 0.00000 -0.00000 0.00000 0.00000 -1.01123 D37 1.10988 0.00000 -0.00000 0.00000 0.00000 1.10988 D38 -3.13130 0.00000 -0.00000 0.00000 0.00000 -3.13130 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-9.349866D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3531 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4455 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0958 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0945 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6657 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5124 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8161 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9139 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7728 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9929 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.8342 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8388 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.9264 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4125 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2696 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1737 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1777 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7343 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7342 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5744 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7946 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4462 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4389 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4105 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4199 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1105 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2726 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0174 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9826 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9196 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.8972 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5814 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.4648 -DE/DX = 0.0 ! ! A30 A(2,8,10) 109.8869 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.3975 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.5757 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.1556 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3326 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -7.2 -DE/DX = 0.0029 ! ! D2 D(8,2,3,4) 173.6379 -DE/DX = 0.0017 ! ! D3 D(1,2,8,9) -5.8657 -DE/DX = -0.0006 ! ! D4 D(1,2,8,10) 114.5151 -DE/DX = -0.0006 ! ! D5 D(1,2,8,11) -127.2871 -DE/DX = -0.0006 ! ! D6 D(3,2,8,9) 173.2776 -DE/DX = 0.0006 ! ! D7 D(3,2,8,10) -66.3415 -DE/DX = 0.0006 ! ! D8 D(3,2,8,11) 51.8563 -DE/DX = 0.0006 ! ! D9 D(2,3,4,7) -176.9182 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 61.5173 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -55.3409 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.941 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0137 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9483 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.1628 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7919 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.8299 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.424 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.6213 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.5833 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9954 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9538 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9377 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9174 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1334 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0249 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9057 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0435 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.152 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9922 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4771 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5215 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9213 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.452 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5494 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9395 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5912 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01366307 RMS(Int)= 0.00405706 Iteration 2 RMS(Cart)= 0.00016103 RMS(Int)= 0.00405552 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00405552 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405552 Iteration 1 RMS(Cart)= 0.00517902 RMS(Int)= 0.00153759 Iteration 2 RMS(Cart)= 0.00196352 RMS(Int)= 0.00170898 Iteration 3 RMS(Cart)= 0.00074439 RMS(Int)= 0.00185001 Iteration 4 RMS(Cart)= 0.00028220 RMS(Int)= 0.00191171 Iteration 5 RMS(Cart)= 0.00010699 RMS(Int)= 0.00193614 Iteration 6 RMS(Cart)= 0.00004056 RMS(Int)= 0.00194554 Iteration 7 RMS(Cart)= 0.00001538 RMS(Int)= 0.00194913 Iteration 8 RMS(Cart)= 0.00000583 RMS(Int)= 0.00195049 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00195101 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00195120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.201495 1.155268 2.301587 2 6 0 0.075655 0.192698 1.619971 3 8 0 1.329449 -0.299712 1.491798 4 6 0 2.371705 0.443535 2.163158 5 6 0 6.230239 -0.170202 2.181309 6 6 0 4.885582 0.489765 2.502783 7 6 0 3.699997 -0.220940 1.836141 8 6 0 -0.903724 -0.609718 0.794014 9 1 0 -1.918046 -0.263472 0.995304 10 1 0 -0.679300 -0.488967 -0.271509 11 1 0 -0.815841 -1.675495 1.027014 12 1 0 2.171146 0.445325 3.240259 13 1 0 2.339885 1.484334 1.821958 14 1 0 3.835499 -0.232761 0.746508 15 1 0 3.663638 -1.269919 2.158801 16 1 0 4.736734 0.505479 3.591543 17 1 0 4.908319 1.540981 2.182874 18 1 0 7.058081 0.356363 2.668974 19 1 0 6.251095 -1.212780 2.521079 20 1 0 6.423767 -0.169783 1.101766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211591 0.000000 3 O 2.261971 1.353105 0.000000 4 C 2.673403 2.372723 1.445489 0.000000 5 C 6.567993 6.190775 4.950752 3.907081 0.000000 6 C 5.134367 4.899285 3.780403 2.537136 1.531994 7 C 4.163199 3.654269 2.396722 1.520798 2.554181 8 C 2.425093 1.511708 2.360098 3.703016 7.280878 9 H 2.581811 2.138492 3.285429 4.501745 8.234674 10 H 3.090733 2.147631 2.679578 4.013202 7.338913 11 H 3.164676 2.153255 2.590573 3.992688 7.296955 12 H 2.648500 2.660871 2.078618 1.095616 4.239868 13 H 2.607095 2.614548 2.076731 1.095761 4.242814 14 H 4.543371 3.883346 2.615383 2.146384 2.792372 15 H 4.565213 3.911931 2.614313 2.145935 2.792369 16 H 5.145126 5.070560 4.082506 2.763600 2.162374 17 H 5.125726 5.048699 4.083387 2.763908 2.162318 18 H 7.312637 7.062681 5.885015 4.714400 1.095632 19 H 6.876899 6.397141 5.110353 4.233338 1.096744 20 H 6.862174 6.379534 5.110879 4.233429 1.096753 6 7 8 9 10 6 C 0.000000 7 C 1.534641 0.000000 8 C 6.135537 4.736182 0.000000 9 H 7.009223 5.680777 1.090529 0.000000 10 H 6.294642 4.867470 1.095575 1.786100 0.000000 11 H 6.274748 4.812817 1.094482 1.791555 1.764271 12 H 2.813184 2.180101 4.068422 4.718444 4.618491 13 H 2.816604 2.181299 3.995338 4.676341 4.170372 14 H 2.170073 1.098090 4.754428 5.759004 4.635236 15 H 2.169783 1.098084 4.812411 5.789806 5.037599 16 H 1.099000 2.164242 6.394106 7.184556 6.726478 17 H 1.099051 2.164401 6.350927 7.160003 6.431654 18 H 2.182926 3.507651 8.236450 9.151843 8.320341 19 H 2.182572 2.821522 7.384975 8.364451 7.506851 20 H 2.182628 2.821497 7.347133 8.343018 7.241638 11 12 13 14 15 11 H 0.000000 12 H 4.280003 0.000000 13 H 4.535975 1.766236 0.000000 14 H 4.878026 3.073868 2.518307 0.000000 15 H 4.638013 2.517766 3.074361 1.760627 0.000000 16 H 6.493423 2.590224 3.135996 3.074320 2.521174 17 H 6.666914 3.132194 2.594286 2.521954 3.074243 18 H 8.295970 4.921017 4.924543 3.798417 3.798330 19 H 7.237950 4.462344 4.802161 3.153512 2.613320 20 H 7.394909 4.799614 4.464624 2.613294 3.153718 16 17 18 19 20 16 H 0.000000 17 H 1.756717 0.000000 18 H 2.502402 2.502217 0.000000 19 H 2.528160 3.082309 1.770680 0.000000 20 H 3.082377 2.528259 1.770686 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9776575 0.7070678 0.6552692 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3351999557 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009924 -0.014896 -0.020998 Rot= 0.999982 0.005584 0.001106 0.001655 Ang= 0.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334613798 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000100168 0.000302998 -0.000432840 2 6 0.000060985 -0.000244402 0.000392565 3 8 0.000087009 0.000893242 -0.001193696 4 6 -0.000108053 -0.000322562 0.000510706 5 6 0.000001263 -0.000007140 0.000005495 6 6 -0.000002579 0.000016549 -0.000020756 7 6 -0.000019458 -0.000085741 0.000073654 8 6 -0.000054636 -0.000488942 0.000513145 9 1 0.000007735 -0.000000360 -0.000000432 10 1 0.000080011 0.000086526 0.000091732 11 1 -0.000104474 -0.000034715 -0.000078138 12 1 -0.000101083 -0.000031310 0.000048780 13 1 0.000040757 -0.000077355 0.000081361 14 1 -0.000016772 0.000018571 0.000012214 15 1 0.000034962 -0.000013264 -0.000015359 16 1 0.000005792 -0.000000228 0.000004502 17 1 -0.000009309 -0.000015713 0.000004607 18 1 -0.000001850 -0.000001760 -0.000002491 19 1 0.000002114 0.000003359 -0.000003079 20 1 -0.000002582 0.000002245 0.000008030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193696 RMS 0.000248473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253180 RMS 0.000186905 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00026 0.00195 0.00224 0.00248 0.00290 Eigenvalues --- 0.03535 0.03947 0.04093 0.04143 0.04566 Eigenvalues --- 0.05106 0.05417 0.05483 0.05759 0.06067 Eigenvalues --- 0.06469 0.07305 0.08231 0.10577 0.10823 Eigenvalues --- 0.12616 0.13702 0.14028 0.14252 0.14447 Eigenvalues --- 0.14957 0.15552 0.16711 0.17405 0.20267 Eigenvalues --- 0.21295 0.21799 0.23892 0.25830 0.27297 Eigenvalues --- 0.29627 0.30253 0.32945 0.33915 0.34126 Eigenvalues --- 0.34380 0.34509 0.34613 0.34777 0.34825 Eigenvalues --- 0.34870 0.34984 0.35161 0.35580 0.35876 Eigenvalues --- 0.36846 0.43749 0.900181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.64549430D-05 EMin= 2.60319676D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01347524 RMS(Int)= 0.00012420 Iteration 2 RMS(Cart)= 0.00027760 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000729 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28958 -0.00003 0.00000 0.00001 0.00001 2.28959 R2 2.55700 -0.00017 0.00000 -0.00040 -0.00040 2.55659 R3 2.85671 -0.00001 0.00000 0.00007 0.00007 2.85679 R4 2.73158 -0.00006 0.00000 -0.00010 -0.00010 2.73148 R5 2.87389 0.00002 0.00000 -0.00000 -0.00000 2.87389 R6 2.07041 0.00007 0.00000 0.00002 0.00002 2.07043 R7 2.07069 -0.00010 0.00000 -0.00011 -0.00011 2.07058 R8 2.89505 -0.00000 0.00000 0.00000 0.00000 2.89505 R9 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07043 R10 2.07255 -0.00000 0.00000 -0.00002 -0.00002 2.07253 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07254 R12 2.90005 -0.00001 0.00000 -0.00001 -0.00001 2.90004 R13 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R14 2.07691 -0.00002 0.00000 -0.00005 -0.00005 2.07686 R15 2.07509 -0.00001 0.00000 -0.00002 -0.00002 2.07507 R16 2.07508 0.00001 0.00000 -0.00002 -0.00002 2.07506 R17 2.06080 -0.00001 0.00000 -0.00008 -0.00008 2.06072 R18 2.07034 -0.00006 0.00000 -0.00041 -0.00041 2.06992 R19 2.06827 0.00001 0.00000 0.00031 0.00031 2.06858 A1 2.15840 -0.00000 0.00000 0.00005 0.00001 2.15840 A2 2.19061 0.00002 0.00000 0.00025 0.00021 2.19082 A3 1.93413 -0.00002 0.00000 -0.00014 -0.00018 1.93395 A4 2.02306 -0.00004 0.00000 -0.00026 -0.00026 2.02280 A5 1.88099 -0.00001 0.00000 0.00002 0.00002 1.88100 A6 1.90229 -0.00009 0.00000 -0.00087 -0.00087 1.90141 A7 1.89952 0.00007 0.00000 0.00059 0.00059 1.90010 A8 1.95195 0.00003 0.00000 0.00052 0.00052 1.95247 A9 1.95349 0.00002 0.00000 -0.00021 -0.00021 1.95328 A10 1.87470 -0.00002 0.00000 -0.00005 -0.00005 1.87465 A11 1.94201 0.00000 0.00000 0.00001 0.00001 1.94202 A12 1.94035 0.00000 0.00000 0.00002 0.00002 1.94036 A13 1.94042 -0.00000 0.00000 -0.00001 -0.00001 1.94040 A14 1.88032 -0.00000 0.00000 -0.00000 -0.00000 1.88032 A15 1.88032 0.00000 0.00000 -0.00001 -0.00001 1.88031 A16 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A17 1.96863 0.00000 0.00000 0.00003 0.00003 1.96867 A18 1.91020 -0.00001 0.00000 -0.00003 -0.00003 1.91017 A19 1.91007 0.00001 0.00000 0.00004 0.00004 1.91011 A20 1.90958 0.00000 0.00000 0.00001 0.00001 1.90959 A21 1.90974 -0.00001 0.00000 -0.00006 -0.00006 1.90968 A22 1.85198 0.00000 0.00000 0.00000 0.00000 1.85198 A23 1.95952 -0.00001 0.00000 -0.00005 -0.00005 1.95947 A24 1.90271 -0.00002 0.00000 -0.00009 -0.00009 1.90263 A25 1.90211 0.00004 0.00000 0.00022 0.00022 1.90232 A26 1.91846 0.00001 0.00000 -0.00012 -0.00012 1.91834 A27 1.91807 -0.00002 0.00000 0.00004 0.00004 1.91811 A28 1.86020 -0.00000 0.00000 0.00001 0.00001 1.86020 A29 1.91050 -0.00001 0.00000 -0.00034 -0.00034 1.91016 A30 1.91789 -0.00024 0.00000 0.00160 0.00160 1.91949 A31 1.92681 0.00025 0.00000 -0.00129 -0.00129 1.92552 A32 1.91246 0.00006 0.00000 0.00191 0.00191 1.91437 A33 1.92257 -0.00007 0.00000 -0.00156 -0.00156 1.92101 A34 1.87331 0.00001 0.00000 -0.00028 -0.00028 1.87303 D1 -0.06283 0.00116 0.00000 0.00000 0.00000 -0.06283 D2 3.06892 0.00125 0.00000 0.01587 0.01586 3.08479 D3 -0.11492 0.00010 0.00000 0.04773 0.04773 -0.06719 D4 1.98611 0.00001 0.00000 0.05087 0.05087 2.03698 D5 -2.23411 0.00003 0.00000 0.05072 0.05072 -2.18339 D6 3.03673 0.00001 0.00000 0.03151 0.03151 3.06824 D7 -1.14542 -0.00008 0.00000 0.03464 0.03465 -1.11077 D8 0.91754 -0.00006 0.00000 0.03450 0.03450 0.95204 D9 -3.08777 -0.00009 0.00000 -0.02692 -0.02692 -3.11469 D10 1.07372 -0.00006 0.00000 -0.02704 -0.02704 1.04668 D11 -0.96585 -0.00003 0.00000 -0.02682 -0.02682 -0.99267 D12 -3.14056 0.00006 0.00000 -0.00019 -0.00019 -3.14074 D13 1.01254 0.00007 0.00000 0.00006 0.00006 1.01260 D14 -1.01138 0.00006 0.00000 -0.00002 -0.00002 -1.01140 D15 -1.05003 -0.00004 0.00000 -0.00094 -0.00094 -1.05098 D16 3.10306 -0.00003 0.00000 -0.00070 -0.00070 3.10236 D17 1.07914 -0.00004 0.00000 -0.00078 -0.00078 1.07836 D18 1.05460 -0.00003 0.00000 -0.00079 -0.00079 1.05381 D19 -1.07549 -0.00002 0.00000 -0.00055 -0.00055 -1.07604 D20 -3.09941 -0.00003 0.00000 -0.00063 -0.00063 -3.10004 D21 3.14151 -0.00000 0.00000 0.00007 0.00007 3.14159 D22 -1.01148 -0.00000 0.00000 0.00009 0.00009 -1.01139 D23 1.01121 0.00000 0.00000 0.00010 0.00010 1.01130 D24 -1.04575 -0.00000 0.00000 0.00009 0.00009 -1.04567 D25 1.08443 0.00000 0.00000 0.00010 0.00010 1.08454 D26 3.10712 0.00000 0.00000 0.00011 0.00011 3.10723 D27 1.04555 -0.00000 0.00000 0.00009 0.00009 1.04564 D28 -3.10744 0.00000 0.00000 0.00010 0.00010 -3.10734 D29 -1.08475 0.00000 0.00000 0.00011 0.00011 -1.08464 D30 3.14146 0.00002 0.00000 0.00015 0.00015 -3.14158 D31 -1.02062 -0.00001 0.00000 -0.00008 -0.00008 -1.02070 D32 1.02140 -0.00002 0.00000 -0.00012 -0.00012 1.02127 D33 1.01092 0.00002 0.00000 0.00015 0.00015 1.01107 D34 3.13203 -0.00001 0.00000 -0.00008 -0.00008 3.13195 D35 -1.10914 -0.00001 0.00000 -0.00012 -0.00012 -1.10926 D36 -1.01124 0.00002 0.00000 0.00018 0.00018 -1.01106 D37 1.10987 -0.00000 0.00000 -0.00005 -0.00005 1.10982 D38 -3.13130 -0.00001 0.00000 -0.00009 -0.00009 -3.13139 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.046427 0.001800 NO RMS Displacement 0.013461 0.001200 NO Predicted change in Energy=-1.340750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.204216 1.135947 2.326155 2 6 0 0.076056 0.192641 1.619335 3 8 0 1.332987 -0.284761 1.469246 4 6 0 2.373650 0.452055 2.149986 5 6 0 6.230138 -0.173502 2.187199 6 6 0 4.885636 0.489001 2.504085 7 6 0 3.701721 -0.215086 1.827540 8 6 0 -0.905826 -0.612929 0.799371 9 1 0 -1.918410 -0.258007 0.993950 10 1 0 -0.676931 -0.509075 -0.266757 11 1 0 -0.826294 -1.676078 1.047645 12 1 0 2.166043 0.449100 3.225758 13 1 0 2.347485 1.494619 1.813914 14 1 0 3.843408 -0.222211 0.738663 15 1 0 3.660456 -1.265440 2.145067 16 1 0 4.730707 0.500201 3.592054 17 1 0 4.913243 1.541566 2.189116 18 1 0 7.056752 0.348313 2.681988 19 1 0 6.245975 -1.217694 2.522224 20 1 0 6.429803 -0.168659 1.108795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211599 0.000000 3 O 2.261791 1.352892 0.000000 4 C 2.672851 2.372303 1.445435 0.000000 5 C 6.567714 6.191062 4.950749 3.907071 0.000000 6 C 5.133886 4.899252 3.780332 2.537090 1.531996 7 C 4.162962 3.654455 2.396691 1.520796 2.554207 8 C 2.425261 1.511746 2.359812 3.703149 7.282935 9 H 2.579989 2.138244 3.286063 4.501376 8.235886 10 H 3.106887 2.148659 2.665294 4.008797 7.337718 11 H 3.151040 2.152482 2.603077 3.997968 7.304078 12 H 2.626627 2.648473 2.077949 1.095626 4.240649 13 H 2.627206 2.625337 2.077064 1.095705 4.242283 14 H 4.554996 3.891096 2.615316 2.146312 2.792330 15 H 4.553585 3.905166 2.614494 2.146086 2.792377 16 H 5.134212 5.064779 4.082521 2.763620 2.162357 17 H 5.135338 5.053972 4.083126 2.763711 2.162330 18 H 7.312225 7.062831 5.884981 4.714364 1.095627 19 H 6.868990 6.393133 5.110438 4.233382 1.096736 20 H 6.869801 6.384457 5.110864 4.233408 1.096743 6 7 8 9 10 6 C 0.000000 7 C 1.534635 0.000000 8 C 6.136883 4.737605 0.000000 9 H 7.009535 5.681778 1.090485 0.000000 10 H 6.294114 4.862623 1.095357 1.787089 0.000000 11 H 6.279724 4.821375 1.094647 1.790677 1.764046 12 H 2.813999 2.180473 4.056062 4.707837 4.604157 13 H 2.815993 2.181108 4.006880 4.684219 4.182232 14 H 2.169972 1.098080 4.765666 5.767582 4.639679 15 H 2.169798 1.098075 4.804956 5.784785 5.020150 16 H 1.099001 2.164244 6.388164 7.178843 6.719494 17 H 1.099027 2.164336 6.358837 7.165081 6.441000 18 H 2.182930 3.507667 8.238378 9.152630 8.321061 19 H 2.182581 2.821530 7.381207 8.361448 7.497144 20 H 2.182614 2.821556 7.355581 8.349481 7.246633 11 12 13 14 15 11 H 0.000000 12 H 4.267862 0.000000 13 H 4.551194 1.766164 0.000000 14 H 4.900543 3.074062 2.518225 0.000000 15 H 4.637228 2.518097 3.074326 1.760616 0.000000 16 H 6.487717 2.591193 3.135346 3.074251 2.521249 17 H 6.678210 3.132925 2.593472 2.521760 3.074199 18 H 8.301304 4.921877 4.923897 3.798367 3.798330 19 H 7.238887 4.463071 4.801726 3.153475 2.613319 20 H 7.411275 4.800292 4.464192 2.613294 3.153739 16 17 18 19 20 16 H 0.000000 17 H 1.756700 0.000000 18 H 2.502354 2.502280 0.000000 19 H 2.528189 3.082313 1.770667 0.000000 20 H 3.082349 2.528224 1.770667 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9864306 0.7069614 0.6551303 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3410102148 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.001657 0.017107 0.000637 Rot= 0.999994 -0.003355 -0.000342 -0.000763 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334627307 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000169232 0.000735917 -0.000934417 2 6 -0.000307877 -0.001383946 0.001734516 3 8 0.000253997 0.001183358 -0.001559928 4 6 -0.000107675 -0.000547638 0.000755655 5 6 -0.000003237 0.000001620 -0.000000974 6 6 -0.000000188 -0.000000008 -0.000002394 7 6 -0.000000214 -0.000000548 -0.000002232 8 6 -0.000000841 0.000002416 0.000005702 9 1 -0.000005871 -0.000002103 -0.000006429 10 1 0.000001294 0.000004176 0.000000197 11 1 -0.000002663 0.000004700 0.000006323 12 1 0.000000501 0.000004114 -0.000001689 13 1 0.000001059 -0.000000499 0.000004571 14 1 0.000001654 -0.000000887 -0.000001454 15 1 -0.000000731 -0.000001807 -0.000000654 16 1 0.000001147 0.000000243 0.000000930 17 1 0.000000559 0.000001030 0.000001225 18 1 -0.000000082 0.000000126 0.000000339 19 1 0.000000295 -0.000000700 0.000000120 20 1 -0.000000355 0.000000438 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734516 RMS 0.000432878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426232 RMS 0.000189820 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-05 DEPred=-1.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 6.5430D-01 3.4550D-01 Trust test= 1.01D+00 RLast= 1.15D-01 DXMaxT set to 3.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00195 0.00224 0.00248 0.00291 Eigenvalues --- 0.03535 0.03947 0.04129 0.04144 0.04567 Eigenvalues --- 0.05106 0.05417 0.05483 0.05752 0.06078 Eigenvalues --- 0.06470 0.07304 0.08231 0.10579 0.10825 Eigenvalues --- 0.12617 0.13708 0.14028 0.14253 0.14447 Eigenvalues --- 0.14957 0.15552 0.16711 0.17404 0.20267 Eigenvalues --- 0.21293 0.21796 0.23894 0.25830 0.27297 Eigenvalues --- 0.29626 0.30255 0.32946 0.33917 0.34124 Eigenvalues --- 0.34379 0.34510 0.34613 0.34777 0.34825 Eigenvalues --- 0.34870 0.34984 0.35161 0.35579 0.35875 Eigenvalues --- 0.36845 0.43774 0.900141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.49723395D-07 EMin= 2.53530701D-04 Quartic linear search produced a step of 0.02379. Iteration 1 RMS(Cart)= 0.00337685 RMS(Int)= 0.00001421 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28959 -0.00001 0.00000 -0.00001 -0.00001 2.28958 R2 2.55659 0.00000 -0.00001 -0.00001 -0.00002 2.55657 R3 2.85679 -0.00000 0.00000 -0.00001 -0.00000 2.85678 R4 2.73148 -0.00000 -0.00000 -0.00002 -0.00002 2.73145 R5 2.87389 0.00000 -0.00000 0.00000 0.00000 2.87389 R6 2.07043 -0.00000 0.00000 0.00000 0.00000 2.07044 R7 2.07058 -0.00000 -0.00000 -0.00000 -0.00001 2.07058 R8 2.89505 -0.00000 0.00000 -0.00001 -0.00001 2.89504 R9 2.07043 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07253 0.00000 -0.00000 0.00000 0.00000 2.07253 R11 2.07254 -0.00000 -0.00000 -0.00000 -0.00000 2.07254 R12 2.90004 -0.00000 -0.00000 -0.00000 -0.00000 2.90004 R13 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R14 2.07686 0.00000 -0.00000 0.00000 0.00000 2.07686 R15 2.07507 0.00000 -0.00000 0.00000 0.00000 2.07507 R16 2.07506 0.00000 -0.00000 0.00000 0.00000 2.07507 R17 2.06072 0.00000 -0.00000 -0.00001 -0.00001 2.06071 R18 2.06992 0.00000 -0.00001 -0.00008 -0.00009 2.06984 R19 2.06858 -0.00000 0.00001 0.00009 0.00010 2.06868 A1 2.15840 -0.00000 0.00000 -0.00000 -0.00000 2.15840 A2 2.19082 -0.00001 0.00000 0.00000 0.00000 2.19082 A3 1.93395 0.00001 -0.00000 -0.00000 -0.00001 1.93394 A4 2.02280 0.00004 -0.00001 0.00017 0.00016 2.02296 A5 1.88100 -0.00001 0.00000 -0.00004 -0.00004 1.88096 A6 1.90141 0.00000 -0.00002 0.00007 0.00004 1.90146 A7 1.90010 0.00000 0.00001 0.00001 0.00002 1.90013 A8 1.95247 0.00000 0.00001 0.00001 0.00002 1.95249 A9 1.95328 0.00000 -0.00000 0.00000 -0.00000 1.95328 A10 1.87465 -0.00000 -0.00000 -0.00004 -0.00005 1.87461 A11 1.94202 -0.00000 0.00000 0.00000 0.00000 1.94202 A12 1.94036 0.00000 0.00000 0.00000 0.00000 1.94037 A13 1.94040 -0.00000 -0.00000 0.00000 0.00000 1.94040 A14 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A15 1.88031 0.00000 -0.00000 0.00000 -0.00000 1.88031 A16 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A17 1.96867 -0.00000 0.00000 -0.00001 -0.00001 1.96866 A18 1.91017 -0.00000 -0.00000 -0.00001 -0.00001 1.91016 A19 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A20 1.90959 0.00000 0.00000 0.00001 0.00001 1.90960 A21 1.90968 0.00000 -0.00000 0.00001 0.00001 1.90969 A22 1.85198 -0.00000 0.00000 -0.00001 -0.00001 1.85197 A23 1.95947 -0.00000 -0.00000 0.00000 0.00000 1.95947 A24 1.90263 0.00000 -0.00000 0.00000 -0.00000 1.90263 A25 1.90232 -0.00000 0.00001 -0.00000 0.00000 1.90232 A26 1.91834 -0.00000 -0.00000 -0.00000 -0.00001 1.91834 A27 1.91811 0.00000 0.00000 0.00001 0.00001 1.91812 A28 1.86020 -0.00000 0.00000 -0.00001 -0.00001 1.86019 A29 1.91016 0.00001 -0.00001 0.00007 0.00006 1.91022 A30 1.91949 -0.00001 0.00004 0.00041 0.00045 1.91994 A31 1.92552 -0.00001 -0.00003 -0.00048 -0.00052 1.92501 A32 1.91437 -0.00000 0.00005 0.00047 0.00052 1.91488 A33 1.92101 -0.00000 -0.00004 -0.00041 -0.00045 1.92056 A34 1.87303 0.00001 -0.00001 -0.00005 -0.00006 1.87298 D1 -0.06283 0.00143 0.00000 0.00000 0.00000 -0.06283 D2 3.08479 0.00087 0.00038 0.00043 0.00081 3.08559 D3 -0.06719 -0.00028 0.00114 0.00867 0.00981 -0.05738 D4 2.03698 -0.00028 0.00121 0.00955 0.01076 2.04774 D5 -2.18339 -0.00028 0.00121 0.00945 0.01065 -2.17274 D6 3.06824 0.00029 0.00075 0.00824 0.00898 3.07722 D7 -1.11077 0.00029 0.00082 0.00911 0.00994 -1.10083 D8 0.95204 0.00029 0.00082 0.00901 0.00983 0.96187 D9 -3.11469 0.00000 -0.00064 0.00083 0.00019 -3.11450 D10 1.04668 -0.00000 -0.00064 0.00081 0.00016 1.04684 D11 -0.99267 -0.00000 -0.00064 0.00082 0.00018 -0.99248 D12 -3.14074 -0.00000 -0.00000 -0.00011 -0.00011 -3.14086 D13 1.01260 -0.00000 0.00000 -0.00011 -0.00011 1.01249 D14 -1.01140 -0.00000 -0.00000 -0.00010 -0.00010 -1.01150 D15 -1.05098 0.00000 -0.00002 -0.00005 -0.00007 -1.05105 D16 3.10236 0.00000 -0.00002 -0.00005 -0.00007 3.10229 D17 1.07836 0.00000 -0.00002 -0.00004 -0.00005 1.07831 D18 1.05381 -0.00000 -0.00002 -0.00010 -0.00012 1.05369 D19 -1.07604 -0.00000 -0.00001 -0.00010 -0.00011 -1.07615 D20 -3.10004 -0.00000 -0.00001 -0.00009 -0.00010 -3.10014 D21 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D22 -1.01139 0.00000 0.00000 -0.00001 -0.00001 -1.01141 D23 1.01130 -0.00000 0.00000 -0.00002 -0.00002 1.01128 D24 -1.04567 -0.00000 0.00000 -0.00002 -0.00002 -1.04569 D25 1.08454 0.00000 0.00000 -0.00002 -0.00001 1.08452 D26 3.10723 -0.00000 0.00000 -0.00003 -0.00002 3.10721 D27 1.04564 -0.00000 0.00000 -0.00002 -0.00002 1.04562 D28 -3.10734 0.00000 0.00000 -0.00002 -0.00001 -3.10735 D29 -1.08464 -0.00000 0.00000 -0.00003 -0.00002 -1.08466 D30 -3.14158 -0.00000 0.00000 -0.00003 -0.00002 3.14158 D31 -1.02070 0.00000 -0.00000 -0.00002 -0.00003 -1.02073 D32 1.02127 -0.00000 -0.00000 -0.00003 -0.00004 1.02124 D33 1.01107 0.00000 0.00000 -0.00002 -0.00002 1.01105 D34 3.13195 0.00000 -0.00000 -0.00002 -0.00002 3.13193 D35 -1.10926 0.00000 -0.00000 -0.00003 -0.00003 -1.10929 D36 -1.01106 -0.00000 0.00000 -0.00003 -0.00002 -1.01108 D37 1.10982 0.00000 -0.00000 -0.00002 -0.00002 1.10980 D38 -3.13139 -0.00000 -0.00000 -0.00003 -0.00003 -3.13142 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.014892 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-8.082835D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.204590 1.135112 2.327196 2 6 0 0.075989 0.192682 1.619339 3 8 0 1.333036 -0.284262 1.468881 4 6 0 2.373589 0.451851 2.150522 5 6 0 6.230180 -0.173099 2.186524 6 6 0 4.885615 0.488813 2.504356 7 6 0 3.701740 -0.214665 1.827109 8 6 0 -0.905749 -0.612876 0.799194 9 1 0 -1.917613 -0.252349 0.987079 10 1 0 -0.671237 -0.516955 -0.266407 11 1 0 -0.832420 -1.674831 1.054609 12 1 0 2.166062 0.447508 3.226307 13 1 0 2.347243 1.494848 1.815818 14 1 0 3.843296 -0.220446 0.738205 15 1 0 3.660695 -1.265415 2.143357 16 1 0 4.730821 0.498698 3.592358 17 1 0 4.913016 1.541758 2.190639 18 1 0 7.056772 0.348269 2.681821 19 1 0 6.246229 -1.217681 2.520324 20 1 0 6.429708 -0.166960 1.108102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211594 0.000000 3 O 2.261774 1.352879 0.000000 4 C 2.673025 2.372402 1.445423 0.000000 5 C 6.567911 6.191087 4.950695 3.907064 0.000000 6 C 5.134128 4.899331 3.780299 2.537092 1.531992 7 C 4.163099 3.654472 2.396649 1.520797 2.554195 8 C 2.425257 1.511744 2.359794 3.703213 7.282826 9 H 2.579808 2.138283 3.286316 4.501546 8.235986 10 H 3.110284 2.148947 2.661294 4.006383 7.332439 11 H 3.147924 2.152146 2.606627 4.000287 7.308676 12 H 2.627011 2.648714 2.077971 1.095628 4.240678 13 H 2.627312 2.625421 2.077068 1.095702 4.242248 14 H 4.554977 3.890974 2.615218 2.146314 2.792326 15 H 4.553763 3.905222 2.614493 2.146089 2.792359 16 H 5.134582 5.064969 4.082538 2.763626 2.162349 17 H 5.135552 5.054030 4.083079 2.763728 2.162330 18 H 7.312473 7.062889 5.884936 4.714362 1.095627 19 H 6.869206 6.393181 5.110407 4.233371 1.096737 20 H 6.869897 6.384391 5.110771 4.233399 1.096742 6 7 8 9 10 6 C 0.000000 7 C 1.534635 0.000000 8 C 6.136871 4.737524 0.000000 9 H 7.009661 5.681918 1.090481 0.000000 10 H 6.290254 4.857686 1.095310 1.787371 0.000000 11 H 6.283235 4.825707 1.094697 1.790435 1.764012 12 H 2.814051 2.180490 4.056022 4.709601 4.602121 13 H 2.815941 2.181106 4.007240 4.682788 4.182611 14 H 2.169969 1.098082 4.765622 5.766371 4.634455 15 H 2.169807 1.098078 4.804684 5.786260 5.013262 16 H 1.099003 2.164255 6.388136 7.180057 6.715940 17 H 1.099028 2.164339 6.358977 7.164138 6.438887 18 H 2.182927 3.507659 8.238314 9.152731 8.316417 19 H 2.182578 2.821527 7.380980 8.362477 7.490543 20 H 2.182610 2.821534 7.355487 8.348634 7.241215 11 12 13 14 15 11 H 0.000000 12 H 4.267493 0.000000 13 H 4.553741 1.766133 0.000000 14 H 4.906900 3.074074 2.518265 0.000000 15 H 4.641236 2.518098 3.074328 1.760613 0.000000 16 H 6.489534 2.591255 3.135260 3.074258 2.521283 17 H 6.681844 3.133009 2.593431 2.521751 3.074210 18 H 8.305426 4.921926 4.923847 3.798356 3.798323 19 H 7.243244 4.463074 4.801691 3.153492 2.613306 20 H 7.417212 4.800316 4.464189 2.613275 3.153694 16 17 18 19 20 16 H 0.000000 17 H 1.756697 0.000000 18 H 2.502350 2.502272 0.000000 19 H 2.528176 3.082313 1.770667 0.000000 20 H 3.082343 2.528232 1.770666 1.769760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9861767 0.7069560 0.6551216 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3400297141 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000248 0.000995 0.000234 Rot= 1.000000 -0.000205 -0.000028 -0.000052 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334627396 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000172312 0.000752920 -0.000934217 2 6 -0.000313548 -0.001382688 0.001753535 3 8 0.000258737 0.001169990 -0.001578719 4 6 -0.000116006 -0.000543713 0.000760946 5 6 -0.000000677 0.000000795 -0.000000475 6 6 -0.000000518 -0.000000242 -0.000000493 7 6 0.000001094 0.000000760 0.000000281 8 6 0.000004668 -0.000000249 -0.000002683 9 1 -0.000001899 -0.000000856 -0.000000738 10 1 -0.000001603 0.000002779 0.000000347 11 1 -0.000001977 0.000001110 0.000002689 12 1 -0.000000114 -0.000001074 -0.000000182 13 1 -0.000000941 0.000000080 -0.000000872 14 1 0.000000158 0.000000397 -0.000000079 15 1 -0.000000151 -0.000000224 -0.000000211 16 1 0.000000242 -0.000000331 0.000000278 17 1 0.000000161 0.000000201 0.000000470 18 1 0.000000050 0.000000066 0.000000255 19 1 0.000000137 -0.000000179 -0.000000145 20 1 -0.000000123 0.000000458 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753535 RMS 0.000435330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434441 RMS 0.000190841 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.90D-08 DEPred=-8.08D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.46D-02 DXMaxT set to 3.89D-01 ITU= 0 1 0 Eigenvalues --- 0.00023 0.00195 0.00224 0.00248 0.00290 Eigenvalues --- 0.03535 0.03947 0.04137 0.04144 0.04566 Eigenvalues --- 0.05109 0.05417 0.05483 0.05744 0.06090 Eigenvalues --- 0.06470 0.07305 0.08231 0.10578 0.10825 Eigenvalues --- 0.12617 0.13704 0.14024 0.14253 0.14450 Eigenvalues --- 0.14956 0.15556 0.16711 0.17411 0.20313 Eigenvalues --- 0.21333 0.21864 0.23913 0.25823 0.27297 Eigenvalues --- 0.29634 0.30280 0.32949 0.33917 0.34124 Eigenvalues --- 0.34380 0.34510 0.34614 0.34779 0.34825 Eigenvalues --- 0.34870 0.34984 0.35161 0.35578 0.35864 Eigenvalues --- 0.36847 0.43770 0.900251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.72345347D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10899 -0.10899 Iteration 1 RMS(Cart)= 0.00036206 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28958 0.00000 -0.00000 0.00000 0.00000 2.28958 R2 2.55657 0.00000 -0.00000 0.00001 0.00001 2.55658 R3 2.85678 -0.00000 -0.00000 -0.00000 -0.00000 2.85678 R4 2.73145 -0.00000 -0.00000 -0.00000 -0.00000 2.73145 R5 2.87389 0.00000 0.00000 -0.00000 -0.00000 2.87389 R6 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R7 2.07058 0.00000 -0.00000 0.00000 0.00000 2.07058 R8 2.89504 -0.00000 -0.00000 -0.00000 -0.00000 2.89504 R9 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07253 0.00000 0.00000 0.00000 0.00000 2.07253 R11 2.07254 -0.00000 -0.00000 -0.00000 -0.00000 2.07254 R12 2.90004 -0.00000 -0.00000 -0.00000 -0.00000 2.90004 R13 2.07681 0.00000 0.00000 0.00000 0.00000 2.07681 R14 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 R15 2.07507 0.00000 0.00000 -0.00000 0.00000 2.07507 R16 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R17 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R18 2.06984 -0.00000 -0.00001 -0.00000 -0.00001 2.06982 R19 2.06868 -0.00000 0.00001 -0.00000 0.00001 2.06869 A1 2.15840 -0.00000 -0.00000 0.00000 0.00000 2.15840 A2 2.19082 0.00000 0.00000 -0.00001 -0.00001 2.19081 A3 1.93394 0.00000 -0.00000 0.00001 0.00001 1.93395 A4 2.02296 -0.00000 0.00002 -0.00003 -0.00002 2.02295 A5 1.88096 0.00000 -0.00000 0.00001 0.00001 1.88097 A6 1.90146 -0.00000 0.00000 -0.00000 0.00000 1.90146 A7 1.90013 -0.00000 0.00000 -0.00002 -0.00001 1.90011 A8 1.95249 -0.00000 0.00000 -0.00000 -0.00000 1.95249 A9 1.95328 0.00000 -0.00000 -0.00000 -0.00000 1.95328 A10 1.87461 0.00000 -0.00001 0.00001 0.00001 1.87461 A11 1.94202 0.00000 0.00000 0.00000 0.00000 1.94202 A12 1.94037 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A13 1.94040 -0.00000 0.00000 -0.00000 -0.00000 1.94040 A14 1.88032 -0.00000 -0.00000 -0.00000 -0.00000 1.88032 A15 1.88031 0.00000 -0.00000 0.00000 0.00000 1.88031 A16 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A17 1.96866 -0.00000 -0.00000 -0.00000 -0.00000 1.96865 A18 1.91016 -0.00000 -0.00000 -0.00000 -0.00000 1.91016 A19 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A20 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A21 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A22 1.85197 -0.00000 -0.00000 0.00000 0.00000 1.85197 A23 1.95947 0.00000 0.00000 0.00000 0.00000 1.95948 A24 1.90263 0.00000 -0.00000 -0.00000 -0.00000 1.90263 A25 1.90232 -0.00000 0.00000 -0.00000 -0.00000 1.90232 A26 1.91834 -0.00000 -0.00000 -0.00000 -0.00000 1.91833 A27 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A28 1.86019 0.00000 -0.00000 0.00000 0.00000 1.86019 A29 1.91022 0.00000 0.00001 -0.00001 -0.00000 1.91022 A30 1.91994 0.00000 0.00005 0.00001 0.00006 1.92000 A31 1.92501 -0.00000 -0.00006 0.00000 -0.00005 1.92495 A32 1.91488 -0.00000 0.00006 -0.00002 0.00004 1.91492 A33 1.92056 -0.00000 -0.00005 -0.00002 -0.00007 1.92049 A34 1.87298 0.00000 -0.00001 0.00004 0.00003 1.87301 D1 -0.06283 0.00143 0.00000 0.00000 0.00000 -0.06283 D2 3.08559 0.00088 0.00009 -0.00002 0.00007 3.08566 D3 -0.05738 -0.00029 0.00107 -0.00001 0.00105 -0.05633 D4 2.04774 -0.00029 0.00117 -0.00003 0.00114 2.04888 D5 -2.17274 -0.00028 0.00116 0.00002 0.00118 -2.17156 D6 3.07722 0.00029 0.00098 0.00000 0.00098 3.07821 D7 -1.10083 0.00028 0.00108 -0.00001 0.00107 -1.09976 D8 0.96187 0.00029 0.00107 0.00004 0.00111 0.96298 D9 -3.11450 0.00000 0.00002 -0.00001 0.00001 -3.11449 D10 1.04684 -0.00000 0.00002 -0.00001 0.00001 1.04685 D11 -0.99248 0.00000 0.00002 -0.00002 0.00000 -0.99248 D12 -3.14086 -0.00000 -0.00001 -0.00004 -0.00005 -3.14091 D13 1.01249 -0.00000 -0.00001 -0.00004 -0.00005 1.01244 D14 -1.01150 -0.00000 -0.00001 -0.00004 -0.00005 -1.01155 D15 -1.05105 -0.00000 -0.00001 -0.00004 -0.00005 -1.05110 D16 3.10229 -0.00000 -0.00001 -0.00004 -0.00004 3.10225 D17 1.07831 -0.00000 -0.00001 -0.00004 -0.00004 1.07826 D18 1.05369 0.00000 -0.00001 -0.00003 -0.00004 1.05365 D19 -1.07615 0.00000 -0.00001 -0.00002 -0.00004 -1.07619 D20 -3.10014 0.00000 -0.00001 -0.00002 -0.00004 -3.10017 D21 3.14157 0.00000 -0.00000 -0.00001 -0.00001 3.14156 D22 -1.01141 0.00000 -0.00000 -0.00001 -0.00001 -1.01141 D23 1.01128 0.00000 -0.00000 -0.00001 -0.00001 1.01127 D24 -1.04569 -0.00000 -0.00000 -0.00001 -0.00001 -1.04570 D25 1.08452 0.00000 -0.00000 -0.00001 -0.00001 1.08451 D26 3.10721 -0.00000 -0.00000 -0.00001 -0.00001 3.10720 D27 1.04562 -0.00000 -0.00000 -0.00001 -0.00001 1.04561 D28 -3.10735 -0.00000 -0.00000 -0.00001 -0.00001 -3.10736 D29 -1.08466 -0.00000 -0.00000 -0.00001 -0.00001 -1.08467 D30 3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14156 D31 -1.02073 -0.00000 -0.00000 -0.00002 -0.00002 -1.02075 D32 1.02124 0.00000 -0.00000 -0.00001 -0.00002 1.02122 D33 1.01105 0.00000 -0.00000 -0.00001 -0.00002 1.01103 D34 3.13193 0.00000 -0.00000 -0.00002 -0.00002 3.13191 D35 -1.10929 0.00000 -0.00000 -0.00001 -0.00002 -1.10931 D36 -1.01108 -0.00000 -0.00000 -0.00002 -0.00002 -1.01110 D37 1.10980 -0.00000 -0.00000 -0.00002 -0.00002 1.10978 D38 -3.13142 -0.00000 -0.00000 -0.00002 -0.00002 -3.13144 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.717354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4454 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0957 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6673 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5248 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8066 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9073 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7712 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9455 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.8693 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8694 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.9146 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.407 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2697 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1747 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.177 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7343 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7339 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5743 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7957 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4443 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4413 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.412 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4171 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1102 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2696 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0124 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.9952 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9125 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9001 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5813 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.4476 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.0045 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.2947 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.7148 -DE/DX = 0.0 ! ! A33 A(9,8,11) 110.0403 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3137 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -3.6 -DE/DX = 0.0014 ! ! D2 D(8,2,3,4) 176.7913 -DE/DX = 0.0009 ! ! D3 D(1,2,8,9) -3.2879 -DE/DX = -0.0003 ! ! D4 D(1,2,8,10) 117.3271 -DE/DX = -0.0003 ! ! D5 D(1,2,8,11) -124.4889 -DE/DX = -0.0003 ! ! D6 D(3,2,8,9) 176.312 -DE/DX = 0.0003 ! ! D7 D(3,2,8,10) -63.0731 -DE/DX = 0.0003 ! ! D8 D(3,2,8,11) 55.111 -DE/DX = 0.0003 ! ! D9 D(2,3,4,7) -178.4478 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.9795 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -56.8652 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9578 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.0113 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9546 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2207 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.7484 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.7824 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.3721 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.6588 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6248 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.9987 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9493 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9422 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9135 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1386 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.03 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9098 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0382 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1467 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9993 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4834 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5126 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.929 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4464 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5577 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9306 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5867 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01365264 RMS(Int)= 0.00405714 Iteration 2 RMS(Cart)= 0.00016105 RMS(Int)= 0.00405561 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00405561 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405561 Iteration 1 RMS(Cart)= 0.00517542 RMS(Int)= 0.00153752 Iteration 2 RMS(Cart)= 0.00196209 RMS(Int)= 0.00170889 Iteration 3 RMS(Cart)= 0.00074377 RMS(Int)= 0.00184989 Iteration 4 RMS(Cart)= 0.00028193 RMS(Int)= 0.00191157 Iteration 5 RMS(Cart)= 0.00010687 RMS(Int)= 0.00193599 Iteration 6 RMS(Cart)= 0.00004051 RMS(Int)= 0.00194539 Iteration 7 RMS(Cart)= 0.00001535 RMS(Int)= 0.00194897 Iteration 8 RMS(Cart)= 0.00000582 RMS(Int)= 0.00195033 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00195085 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00195105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.196337 1.172114 2.279073 2 6 0 0.078103 0.202687 1.606032 3 8 0 1.335585 -0.271940 1.451893 4 6 0 2.373939 0.452619 2.149101 5 6 0 6.230321 -0.173448 2.187598 6 6 0 4.884780 0.483355 2.511835 7 6 0 3.703091 -0.208673 1.819138 8 6 0 -0.908450 -0.622475 0.811517 9 1 0 -1.918674 -0.253721 0.992150 10 1 0 -0.676785 -0.557198 -0.257042 11 1 0 -0.837599 -1.677096 1.096445 12 1 0 2.162818 0.430510 3.223977 13 1 0 2.348824 1.501023 1.831604 14 1 0 3.848264 -0.196499 0.730752 15 1 0 3.660889 -1.264505 2.117861 16 1 0 4.726372 0.475322 3.599342 17 1 0 4.913342 1.541336 2.215616 18 1 0 7.055321 0.339556 2.694169 19 1 0 6.245147 -1.223402 2.504190 20 1 0 6.433431 -0.149566 1.110083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211647 0.000000 3 O 2.261924 1.352882 0.000000 4 C 2.672244 2.372394 1.445429 0.000000 5 C 6.566646 6.191081 4.950698 3.907061 0.000000 6 C 5.132867 4.899326 3.780309 2.537094 1.531992 7 C 4.162169 3.654472 2.396655 1.520799 2.554192 8 C 2.425154 1.511765 2.359799 3.703922 7.284043 9 H 2.579849 2.138289 3.286624 4.501553 8.236605 10 H 3.106964 2.149029 2.655459 4.014495 7.337005 11 H 3.150845 2.152156 2.612190 3.994716 7.308014 12 H 2.647345 2.648714 2.077987 1.095637 4.240687 13 H 2.605044 2.625401 2.077073 1.095712 4.242241 14 H 4.541938 3.890961 2.615204 2.146323 2.792334 15 H 4.565227 3.905250 2.614524 2.146097 2.792356 16 H 5.144093 5.064979 4.082569 2.763630 2.162356 17 H 5.123395 5.054019 4.083086 2.763747 2.162337 18 H 7.311088 7.062885 5.884944 4.714363 1.095633 19 H 6.876184 6.393188 5.110422 4.233366 1.096747 20 H 6.860554 6.384374 5.110758 4.233398 1.096751 6 7 8 9 10 6 C 0.000000 7 C 1.534641 0.000000 8 C 6.138034 4.738443 0.000000 9 H 7.009973 5.682445 1.090486 0.000000 10 H 6.299241 4.859558 1.095330 1.787419 0.000000 11 H 6.278257 4.826636 1.094729 1.790419 1.764075 12 H 2.814075 2.180497 4.044926 4.701894 4.599609 13 H 2.815925 2.181113 4.019907 4.689920 4.213434 14 H 2.169982 1.098092 4.776433 5.773143 4.645634 15 H 2.169825 1.098088 4.795581 5.781041 4.995584 16 H 1.099013 2.164273 6.381876 7.175346 6.718027 17 H 1.099038 2.164355 6.367640 7.169069 6.462771 18 H 2.182927 3.507661 8.239632 9.153220 8.324619 19 H 2.182585 2.821528 7.375650 8.359098 7.482070 20 H 2.182617 2.821526 7.363151 8.353587 7.251921 11 12 13 14 15 11 H 0.000000 12 H 4.239210 0.000000 13 H 4.560065 1.766154 0.000000 14 H 4.927800 3.074091 2.518288 0.000000 15 H 4.631406 2.518091 3.074346 1.760629 0.000000 16 H 6.469557 2.591276 3.135234 3.074284 2.521316 17 H 6.684623 3.133067 2.593423 2.521761 3.074237 18 H 8.301675 4.921946 4.923834 3.798365 3.798330 19 H 7.235529 4.463063 4.801687 3.153515 2.613299 20 H 7.429765 4.800330 4.464196 2.613270 3.153679 16 17 18 19 20 16 H 0.000000 17 H 1.756713 0.000000 18 H 2.502354 2.502271 0.000000 19 H 2.528181 3.082330 1.770682 0.000000 20 H 3.082360 2.528244 1.770682 1.769776 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9896055 0.7069394 0.6550900 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3403638469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= 0.009365 -0.014578 -0.020879 Rot= 0.999982 0.005573 0.001106 0.001649 Ang= 0.68 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334685791 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000037732 -0.000446996 0.000519761 2 6 0.000223341 0.001100391 -0.001423966 3 8 -0.000108477 -0.000250592 0.000428681 4 6 0.000038710 0.000210434 -0.000261664 5 6 0.000001555 -0.000007128 0.000005021 6 6 -0.000000089 0.000017267 -0.000020029 7 6 -0.000012882 -0.000074186 0.000082617 8 6 -0.000064998 -0.000468735 0.000537152 9 1 0.000004406 0.000001073 -0.000004603 10 1 0.000087461 0.000083494 0.000081363 11 1 -0.000098874 -0.000042414 -0.000082066 12 1 -0.000091233 -0.000041331 0.000056449 13 1 0.000057037 -0.000077126 0.000070909 14 1 -0.000022567 0.000019939 0.000013797 15 1 0.000029188 -0.000011246 -0.000014878 16 1 0.000006172 -0.000000575 0.000004735 17 1 -0.000008485 -0.000015748 0.000003766 18 1 -0.000002043 -0.000002034 -0.000002568 19 1 0.000002318 0.000003534 -0.000002815 20 1 -0.000002810 0.000001979 0.000008339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423966 RMS 0.000280713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385026 RMS 0.000109434 Search for a local minimum. Step number 1 out of a maximum of 101 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00023 0.00195 0.00224 0.00248 0.00290 Eigenvalues --- 0.03535 0.03947 0.04138 0.04144 0.04566 Eigenvalues --- 0.05109 0.05417 0.05483 0.05744 0.06089 Eigenvalues --- 0.06471 0.07305 0.08231 0.10578 0.10825 Eigenvalues --- 0.12617 0.13698 0.14024 0.14253 0.14448 Eigenvalues --- 0.14955 0.15556 0.16710 0.17411 0.20313 Eigenvalues --- 0.21333 0.21864 0.23913 0.25825 0.27297 Eigenvalues --- 0.29634 0.30279 0.32944 0.33918 0.34125 Eigenvalues --- 0.34381 0.34511 0.34614 0.34779 0.34825 Eigenvalues --- 0.34870 0.34984 0.35161 0.35578 0.35864 Eigenvalues --- 0.36849 0.43779 0.900251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.75214854D-05 EMin= 2.26774647D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01560545 RMS(Int)= 0.00017562 Iteration 2 RMS(Cart)= 0.00032055 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000803 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28968 -0.00006 0.00000 -0.00006 -0.00006 2.28962 R2 2.55658 -0.00007 0.00000 -0.00007 -0.00007 2.55650 R3 2.85682 0.00000 0.00000 0.00002 0.00002 2.85685 R4 2.73146 -0.00002 0.00000 -0.00008 -0.00008 2.73138 R5 2.87389 0.00000 0.00000 -0.00002 -0.00002 2.87388 R6 2.07045 0.00007 0.00000 0.00003 0.00003 2.07049 R7 2.07060 -0.00010 0.00000 -0.00008 -0.00008 2.07051 R8 2.89505 -0.00000 0.00000 -0.00000 -0.00000 2.89504 R9 2.07045 -0.00000 0.00000 -0.00001 -0.00001 2.07044 R10 2.07255 -0.00000 0.00000 -0.00001 -0.00001 2.07254 R11 2.07256 -0.00001 0.00000 -0.00002 -0.00002 2.07253 R12 2.90005 -0.00001 0.00000 -0.00003 -0.00003 2.90002 R13 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R14 2.07688 -0.00002 0.00000 -0.00004 -0.00004 2.07684 R15 2.07509 -0.00002 0.00000 -0.00002 -0.00002 2.07507 R16 2.07509 0.00001 0.00000 -0.00001 -0.00001 2.07507 R17 2.06072 -0.00000 0.00000 -0.00006 -0.00006 2.06066 R18 2.06987 -0.00006 0.00000 -0.00051 -0.00051 2.06936 R19 2.06874 0.00001 0.00000 0.00044 0.00044 2.06917 A1 2.15857 -0.00005 0.00000 -0.00010 -0.00014 2.15843 A2 2.19055 0.00005 0.00000 0.00041 0.00037 2.19091 A3 1.93392 0.00001 0.00000 -0.00003 -0.00008 1.93384 A4 2.02294 0.00000 0.00000 -0.00012 -0.00012 2.02282 A5 1.88096 0.00000 0.00000 0.00004 0.00004 1.88100 A6 1.90146 -0.00009 0.00000 -0.00075 -0.00075 1.90071 A7 1.90012 0.00007 0.00000 0.00057 0.00057 1.90069 A8 1.95249 0.00001 0.00000 0.00042 0.00042 1.95291 A9 1.95328 0.00000 0.00000 -0.00037 -0.00037 1.95291 A10 1.87461 -0.00000 0.00000 0.00007 0.00007 1.87468 A11 1.94202 0.00000 0.00000 0.00001 0.00001 1.94203 A12 1.94036 0.00000 0.00000 0.00001 0.00001 1.94037 A13 1.94040 -0.00000 0.00000 -0.00002 -0.00002 1.94038 A14 1.88032 -0.00000 0.00000 -0.00001 -0.00001 1.88031 A15 1.88032 0.00000 0.00000 0.00001 0.00001 1.88032 A16 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A17 1.96865 0.00000 0.00000 -0.00000 -0.00000 1.96865 A18 1.91016 -0.00001 0.00000 -0.00005 -0.00005 1.91012 A19 1.91011 0.00001 0.00000 0.00003 0.00003 1.91014 A20 1.90961 0.00001 0.00000 0.00005 0.00005 1.90966 A21 1.90969 -0.00001 0.00000 -0.00004 -0.00004 1.90966 A22 1.85197 0.00000 0.00000 0.00000 0.00000 1.85198 A23 1.95947 -0.00000 0.00000 0.00000 0.00000 1.95947 A24 1.90263 -0.00003 0.00000 -0.00013 -0.00013 1.90250 A25 1.90232 0.00003 0.00000 0.00016 0.00016 1.90248 A26 1.91834 0.00001 0.00000 -0.00012 -0.00012 1.91822 A27 1.91812 -0.00001 0.00000 0.00008 0.00008 1.91821 A28 1.86019 -0.00000 0.00000 0.00000 0.00000 1.86020 A29 1.91020 -0.00000 0.00000 -0.00022 -0.00022 1.90998 A30 1.92001 -0.00025 0.00000 0.00212 0.00212 1.92213 A31 1.92496 0.00025 0.00000 -0.00195 -0.00195 1.92301 A32 1.91493 0.00006 0.00000 0.00249 0.00249 1.91742 A33 1.92049 -0.00006 0.00000 -0.00217 -0.00218 1.91831 A34 1.87301 0.00000 0.00000 -0.00025 -0.00024 1.87277 D1 -0.00000 -0.00028 0.00000 0.00000 0.00000 0.00000 D2 3.12402 0.00037 0.00000 0.01663 0.01663 3.14065 D3 -0.06884 0.00039 0.00000 0.05983 0.05983 -0.00901 D4 2.03637 0.00030 0.00000 0.06410 0.06410 2.10047 D5 -2.18406 0.00031 0.00000 0.06391 0.06391 -2.12015 D6 3.09071 -0.00028 0.00000 0.04283 0.04283 3.13355 D7 -1.08726 -0.00036 0.00000 0.04710 0.04710 -1.04016 D8 0.97549 -0.00035 0.00000 0.04691 0.04691 1.02240 D9 -3.11449 -0.00009 0.00000 -0.02739 -0.02739 3.14131 D10 1.04685 -0.00005 0.00000 -0.02748 -0.02748 1.01937 D11 -0.99248 -0.00004 0.00000 -0.02747 -0.02747 -1.01995 D12 -3.14091 0.00006 0.00000 -0.00070 -0.00070 3.14158 D13 1.01244 0.00007 0.00000 -0.00046 -0.00046 1.01198 D14 -1.01155 0.00006 0.00000 -0.00048 -0.00048 -1.01203 D15 -1.05110 -0.00004 0.00000 -0.00134 -0.00134 -1.05244 D16 3.10225 -0.00003 0.00000 -0.00110 -0.00110 3.10115 D17 1.07826 -0.00003 0.00000 -0.00113 -0.00113 1.07714 D18 1.05365 -0.00003 0.00000 -0.00121 -0.00121 1.05244 D19 -1.07619 -0.00002 0.00000 -0.00098 -0.00098 -1.07716 D20 -3.10017 -0.00003 0.00000 -0.00100 -0.00100 -3.10117 D21 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D22 -1.01141 0.00000 0.00000 0.00002 0.00002 -1.01139 D23 1.01127 0.00000 0.00000 0.00002 0.00002 1.01129 D24 -1.04570 -0.00000 0.00000 -0.00001 -0.00001 -1.04571 D25 1.08451 0.00000 0.00000 0.00003 0.00003 1.08454 D26 3.10720 0.00000 0.00000 0.00002 0.00002 3.10722 D27 1.04561 -0.00000 0.00000 -0.00001 -0.00001 1.04560 D28 -3.10736 0.00000 0.00000 0.00002 0.00002 -3.10734 D29 -1.08467 0.00000 0.00000 0.00002 0.00002 -1.08466 D30 3.14156 0.00002 0.00000 0.00001 0.00001 3.14157 D31 -1.02075 -0.00001 0.00000 -0.00024 -0.00024 -1.02098 D32 1.02122 -0.00001 0.00000 -0.00025 -0.00025 1.02097 D33 1.01104 0.00002 0.00000 0.00003 0.00003 1.01107 D34 3.13191 -0.00001 0.00000 -0.00021 -0.00021 3.13170 D35 -1.10930 -0.00001 0.00000 -0.00023 -0.00023 -1.10953 D36 -1.01110 0.00002 0.00000 0.00002 0.00002 -1.01109 D37 1.10977 -0.00001 0.00000 -0.00023 -0.00023 1.10954 D38 -3.13144 -0.00001 0.00000 -0.00025 -0.00025 -3.13169 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.055773 0.001800 NO RMS Displacement 0.015600 0.001200 NO Predicted change in Energy=-1.404496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200029 1.151525 2.306180 2 6 0 0.078161 0.202708 1.605917 3 8 0 1.338884 -0.255117 1.429407 4 6 0 2.375654 0.461549 2.136966 5 6 0 6.229801 -0.176782 2.192297 6 6 0 4.884596 0.482354 2.513172 7 6 0 3.704481 -0.201993 1.810270 8 6 0 -0.909417 -0.625976 0.816331 9 1 0 -1.917262 -0.243529 0.980860 10 1 0 -0.666195 -0.586712 -0.250652 11 1 0 -0.853756 -1.675164 1.124621 12 1 0 2.157710 0.432976 3.210345 13 1 0 2.356288 1.512084 1.826339 14 1 0 3.855468 -0.183761 0.722770 15 1 0 3.657509 -1.259449 2.102440 16 1 0 4.720448 0.468593 3.599773 17 1 0 4.917967 1.541894 2.223180 18 1 0 7.053686 0.330728 2.706153 19 1 0 6.239709 -1.228567 2.502928 20 1 0 6.438680 -0.147363 1.116036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211616 0.000000 3 O 2.261775 1.352842 0.000000 4 C 2.671861 2.372232 1.445386 0.000000 5 C 6.566589 6.191166 4.950678 3.907043 0.000000 6 C 5.132646 4.899300 3.780275 2.537076 1.531992 7 C 4.162108 3.654551 2.396649 1.520789 2.554178 8 C 2.425364 1.511778 2.359716 3.703847 7.284470 9 H 2.579057 2.138114 3.286916 4.501426 8.236909 10 H 3.126686 2.150371 2.636835 4.006547 7.327401 11 H 3.132668 2.150933 2.630038 4.002433 7.318597 12 H 2.625407 2.636615 2.077423 1.095654 4.241480 13 H 2.625835 2.636838 2.077418 1.095668 4.241498 14 H 4.553816 3.898379 2.614885 2.146212 2.792313 15 H 4.553560 3.898227 2.614895 2.146201 2.792299 16 H 5.133310 5.059347 4.082795 2.763677 2.162324 17 H 5.133534 5.059463 4.082788 2.763682 2.162339 18 H 7.310955 7.062922 5.884917 4.714347 1.095628 19 H 6.868317 6.388885 5.110591 4.233361 1.096741 20 H 6.868480 6.388955 5.110551 4.233351 1.096738 6 7 8 9 10 6 C 0.000000 7 C 1.534625 0.000000 8 C 6.138262 4.738748 0.000000 9 H 7.010004 5.682749 1.090452 0.000000 10 H 6.292289 4.847496 1.095058 1.788732 0.000000 11 H 6.285828 4.839201 1.094959 1.789215 1.763882 12 H 2.815030 2.180801 4.032363 4.694002 4.581779 13 H 2.815036 2.180813 4.031903 4.696832 4.225427 14 H 2.169873 1.098082 4.786277 5.778806 4.642775 15 H 2.169867 1.098082 4.786667 5.776513 4.968303 16 H 1.099016 2.164300 6.375031 7.171123 6.704876 17 H 1.099015 2.164298 6.374739 7.172967 6.467896 18 H 2.182930 3.507645 8.240007 9.153377 8.317509 19 H 2.182587 2.821526 7.370057 8.356025 7.462285 20 H 2.182592 2.821487 7.369765 8.357589 7.248456 11 12 13 14 15 11 H 0.000000 12 H 4.226514 0.000000 13 H 4.577700 1.766177 0.000000 14 H 4.956063 3.074211 2.518193 0.000000 15 H 4.634701 2.518164 3.074217 1.760620 0.000000 16 H 6.464814 2.592402 3.134198 3.074231 2.521503 17 H 6.698439 3.134201 2.592407 2.521511 3.074225 18 H 8.309782 4.922930 4.922929 3.798302 3.798309 19 H 7.239919 4.463617 4.801032 3.153599 2.613255 20 H 7.450763 4.801003 4.463656 2.613229 3.153513 16 17 18 19 20 16 H 0.000000 17 H 1.756700 0.000000 18 H 2.502311 2.502295 0.000000 19 H 2.528156 3.082323 1.770667 0.000000 20 H 3.082316 2.528226 1.770671 1.769763 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9917293 0.7069353 0.6550608 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3454761439 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.002357 0.019143 0.001451 Rot= 0.999993 -0.003732 -0.000405 -0.000848 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334700033 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000227 -0.000024662 0.000005970 2 6 0.000022918 0.000003505 -0.000047329 3 8 -0.000025462 0.000003630 0.000020438 4 6 0.000006911 0.000006853 -0.000007681 5 6 -0.000000901 -0.000000688 0.000001809 6 6 0.000004848 0.000000431 0.000002081 7 6 -0.000002550 -0.000006548 -0.000004083 8 6 0.000008262 -0.000000657 0.000011981 9 1 -0.000014300 -0.000006910 -0.000008805 10 1 0.000000513 0.000010801 0.000005442 11 1 -0.000005312 0.000004713 0.000010195 12 1 0.000000651 0.000008492 0.000000270 13 1 0.000003286 0.000000275 0.000013155 14 1 -0.000000019 -0.000000260 -0.000000171 15 1 0.000001770 -0.000000026 -0.000001706 16 1 -0.000001232 0.000000220 0.000000028 17 1 -0.000001510 -0.000000141 0.000000591 18 1 -0.000000064 0.000000013 -0.000000562 19 1 0.000000922 0.000000626 -0.000001216 20 1 0.000001043 0.000000332 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047329 RMS 0.000009889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027470 RMS 0.000006688 Search for a local minimum. Step number 2 out of a maximum of 101 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 6.5430D-01 4.3051D-01 Trust test= 1.01D+00 RLast= 1.44D-01 DXMaxT set to 4.31D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00197 0.00225 0.00248 0.00291 Eigenvalues --- 0.03535 0.03947 0.04090 0.04144 0.04566 Eigenvalues --- 0.05110 0.05417 0.05483 0.05734 0.06101 Eigenvalues --- 0.06468 0.07305 0.08231 0.10576 0.10826 Eigenvalues --- 0.12616 0.13704 0.14023 0.14255 0.14449 Eigenvalues --- 0.14946 0.15539 0.16710 0.17410 0.20314 Eigenvalues --- 0.21342 0.21865 0.23919 0.25823 0.27297 Eigenvalues --- 0.29633 0.30281 0.32944 0.33918 0.34123 Eigenvalues --- 0.34380 0.34513 0.34614 0.34779 0.34824 Eigenvalues --- 0.34870 0.34983 0.35161 0.35578 0.35865 Eigenvalues --- 0.36848 0.43778 0.900161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.03373895D-07 EMin= 2.24055749D-04 Quartic linear search produced a step of 0.03780. Iteration 1 RMS(Cart)= 0.00320832 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28962 -0.00002 -0.00000 -0.00001 -0.00001 2.28961 R2 2.55650 -0.00002 -0.00000 -0.00006 -0.00007 2.55644 R3 2.85685 -0.00001 0.00000 -0.00002 -0.00002 2.85682 R4 2.73138 0.00001 -0.00000 0.00002 0.00002 2.73140 R5 2.87388 0.00001 -0.00000 0.00002 0.00002 2.87389 R6 2.07049 -0.00000 0.00000 0.00001 0.00001 2.07049 R7 2.07051 -0.00000 -0.00000 -0.00001 -0.00002 2.07050 R8 2.89504 0.00000 -0.00000 -0.00000 -0.00000 2.89504 R9 2.07044 -0.00000 -0.00000 -0.00000 -0.00000 2.07044 R10 2.07254 -0.00000 -0.00000 -0.00000 -0.00000 2.07254 R11 2.07253 0.00000 -0.00000 0.00000 0.00000 2.07254 R12 2.90002 0.00000 -0.00000 0.00001 0.00001 2.90003 R13 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R14 2.07684 -0.00000 -0.00000 0.00000 0.00000 2.07684 R15 2.07507 0.00000 -0.00000 0.00000 0.00000 2.07508 R16 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07507 R17 2.06066 0.00001 -0.00000 0.00002 0.00002 2.06067 R18 2.06936 -0.00001 -0.00002 -0.00008 -0.00010 2.06926 R19 2.06917 -0.00000 0.00002 0.00007 0.00009 2.06926 A1 2.15843 -0.00001 -0.00001 -0.00002 -0.00003 2.15840 A2 2.19091 -0.00001 0.00001 -0.00000 0.00001 2.19092 A3 1.93384 0.00001 -0.00000 0.00003 0.00002 1.93387 A4 2.02282 0.00003 -0.00000 0.00011 0.00010 2.02292 A5 1.88100 -0.00001 0.00000 -0.00004 -0.00004 1.88096 A6 1.90071 0.00000 -0.00003 0.00006 0.00003 1.90074 A7 1.90069 0.00001 0.00002 0.00005 0.00008 1.90077 A8 1.95291 0.00000 0.00002 0.00000 0.00002 1.95293 A9 1.95291 0.00000 -0.00001 0.00004 0.00003 1.95294 A10 1.87468 -0.00001 0.00000 -0.00010 -0.00010 1.87458 A11 1.94203 -0.00000 0.00000 -0.00000 -0.00000 1.94202 A12 1.94037 0.00000 0.00000 0.00001 0.00001 1.94038 A13 1.94038 0.00000 -0.00000 0.00001 0.00001 1.94039 A14 1.88031 -0.00000 -0.00000 0.00000 -0.00000 1.88031 A15 1.88032 -0.00000 0.00000 -0.00001 -0.00001 1.88031 A16 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A17 1.96865 0.00000 -0.00000 0.00001 0.00001 1.96866 A18 1.91012 0.00000 -0.00000 0.00001 0.00001 1.91012 A19 1.91014 0.00000 0.00000 0.00000 0.00001 1.91014 A20 1.90966 -0.00000 0.00000 -0.00001 -0.00001 1.90965 A21 1.90966 -0.00000 -0.00000 -0.00001 -0.00001 1.90965 A22 1.85198 0.00000 0.00000 -0.00001 -0.00001 1.85197 A23 1.95947 -0.00000 0.00000 -0.00001 -0.00001 1.95946 A24 1.90250 0.00000 -0.00000 0.00000 -0.00000 1.90249 A25 1.90248 0.00000 0.00001 0.00001 0.00002 1.90250 A26 1.91822 0.00000 -0.00000 0.00001 0.00000 1.91822 A27 1.91821 -0.00000 0.00000 -0.00000 0.00000 1.91821 A28 1.86020 -0.00000 0.00000 -0.00001 -0.00001 1.86019 A29 1.90998 0.00002 -0.00001 0.00014 0.00013 1.91011 A30 1.92213 -0.00001 0.00008 0.00033 0.00041 1.92254 A31 1.92301 -0.00001 -0.00007 -0.00044 -0.00051 1.92250 A32 1.91742 -0.00001 0.00009 0.00034 0.00043 1.91785 A33 1.91831 -0.00001 -0.00008 -0.00041 -0.00049 1.91782 A34 1.87277 0.00001 -0.00001 0.00005 0.00004 1.87280 D1 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 D2 3.14065 0.00000 0.00063 0.00038 0.00101 -3.14152 D3 -0.00901 0.00001 0.00226 0.00703 0.00929 0.00029 D4 2.10047 0.00001 0.00242 0.00774 0.01017 2.11064 D5 -2.12015 0.00001 0.00242 0.00773 0.01015 -2.11000 D6 3.13355 -0.00000 0.00162 0.00664 0.00826 -3.14138 D7 -1.04016 -0.00001 0.00178 0.00735 0.00913 -1.03103 D8 1.02240 -0.00000 0.00177 0.00734 0.00911 1.03152 D9 3.14131 -0.00000 -0.00104 0.00131 0.00027 3.14158 D10 1.01937 -0.00000 -0.00104 0.00130 0.00026 1.01963 D11 -1.01995 0.00000 -0.00104 0.00136 0.00032 -1.01962 D12 3.14158 0.00000 -0.00003 0.00010 0.00007 -3.14154 D13 1.01198 0.00000 -0.00002 0.00009 0.00008 1.01206 D14 -1.01203 0.00000 -0.00002 0.00010 0.00008 -1.01195 D15 -1.05244 0.00000 -0.00005 0.00014 0.00009 -1.05235 D16 3.10115 0.00000 -0.00004 0.00014 0.00010 3.10124 D17 1.07714 0.00000 -0.00004 0.00014 0.00010 1.07724 D18 1.05244 -0.00000 -0.00005 0.00004 -0.00001 1.05243 D19 -1.07716 -0.00000 -0.00004 0.00003 -0.00000 -1.07717 D20 -3.10117 -0.00000 -0.00004 0.00003 -0.00000 -3.10117 D21 3.14155 -0.00000 -0.00000 0.00001 0.00001 3.14156 D22 -1.01139 -0.00000 0.00000 0.00001 0.00001 -1.01138 D23 1.01129 -0.00000 0.00000 0.00001 0.00001 1.01130 D24 -1.04571 -0.00000 -0.00000 0.00001 0.00001 -1.04570 D25 1.08454 -0.00000 0.00000 0.00001 0.00001 1.08455 D26 3.10722 0.00000 0.00000 0.00001 0.00001 3.10723 D27 1.04560 0.00000 -0.00000 0.00002 0.00002 1.04562 D28 -3.10734 0.00000 0.00000 0.00002 0.00002 -3.10732 D29 -1.08466 0.00000 0.00000 0.00002 0.00002 -1.08464 D30 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D31 -1.02098 0.00000 -0.00001 0.00002 0.00001 -1.02098 D32 1.02097 -0.00000 -0.00001 0.00001 -0.00000 1.02097 D33 1.01107 -0.00000 0.00000 0.00000 0.00000 1.01107 D34 3.13170 -0.00000 -0.00001 0.00000 -0.00000 3.13169 D35 -1.10953 -0.00000 -0.00001 -0.00001 -0.00001 -1.10955 D36 -1.01109 0.00000 0.00000 0.00002 0.00002 -1.01106 D37 1.10954 0.00000 -0.00001 0.00002 0.00002 1.10956 D38 -3.13169 0.00000 -0.00001 0.00002 0.00001 -3.13168 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014541 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-7.002308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200233 1.150951 2.306898 2 6 0 0.078152 0.202871 1.605721 3 8 0 1.338930 -0.254600 1.428954 4 6 0 2.375606 0.461404 2.137339 5 6 0 6.229863 -0.176423 2.191725 6 6 0 4.884562 0.482081 2.513488 7 6 0 3.704519 -0.201542 1.809746 8 6 0 -0.909372 -0.625998 0.816286 9 1 0 -1.916408 -0.238687 0.974318 10 1 0 -0.661220 -0.594407 -0.249762 11 1 0 -0.859534 -1.673501 1.131389 12 1 0 2.157731 0.431520 3.210701 13 1 0 2.356063 1.512330 1.828075 14 1 0 3.855464 -0.181894 0.722265 15 1 0 3.657720 -1.259381 2.100554 16 1 0 4.720442 0.466902 3.600075 17 1 0 4.917746 1.542000 2.224859 18 1 0 7.053677 0.330557 2.706216 19 1 0 6.239956 -1.228608 2.500989 20 1 0 6.438718 -0.145574 1.115498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211611 0.000000 3 O 2.261721 1.352807 0.000000 4 C 2.671922 2.372288 1.445396 0.000000 5 C 6.566682 6.191189 4.950673 3.907055 0.000000 6 C 5.132758 4.899345 3.780267 2.537080 1.531990 7 C 4.162149 3.654547 2.396629 1.520798 2.554193 8 C 2.425355 1.511765 2.359695 3.703877 7.284410 9 H 2.579170 2.138203 3.286969 4.501569 8.236970 10 H 3.129743 2.150614 2.633278 4.004410 7.322745 11 H 3.129541 2.150586 2.633452 4.004483 7.322916 12 H 2.625726 2.636834 2.077455 1.095658 4.241481 13 H 2.625741 2.636855 2.077474 1.095660 4.241515 14 H 4.553703 3.898285 2.614888 2.146217 2.792331 15 H 4.553688 3.898249 2.614845 2.146222 2.792317 16 H 5.133544 5.059449 4.082764 2.763672 2.162329 17 H 5.133552 5.059474 4.082789 2.763661 2.162343 18 H 7.311067 7.062956 5.884908 4.714349 1.095627 19 H 6.868479 6.388933 5.110578 4.233389 1.096740 20 H 6.868484 6.388939 5.110576 4.233375 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.138241 4.738683 0.000000 9 H 7.010117 5.682793 1.090460 0.000000 10 H 6.288885 4.843097 1.095005 1.788968 0.000000 11 H 6.288988 4.843285 1.095006 1.788951 1.763902 12 H 2.815008 2.180824 4.032207 4.695657 4.579718 13 H 2.815050 2.180832 4.032273 4.695633 4.226079 14 H 2.169881 1.098083 4.786411 5.777651 4.638473 15 H 2.169873 1.098081 4.786318 5.777639 4.961795 16 H 1.099016 2.164300 6.374851 7.172184 6.701485 17 H 1.099016 2.164296 6.374920 7.172193 6.466285 18 H 2.182925 3.507655 8.239962 9.153465 8.313422 19 H 2.182592 2.821546 7.369821 8.356850 7.456210 20 H 2.182596 2.821517 7.369855 8.356837 7.243929 11 12 13 14 15 11 H 0.000000 12 H 4.225937 0.000000 13 H 4.579842 1.766108 0.000000 14 H 4.962205 3.074229 2.518216 0.000000 15 H 4.638572 2.518241 3.074237 1.760614 0.000000 16 H 6.466210 2.592364 3.134197 3.074234 2.521507 17 H 6.701648 3.134124 2.592400 2.521516 3.074224 18 H 8.313557 4.922904 4.922935 3.798320 3.798323 19 H 7.244066 4.463662 4.801060 3.153613 2.613282 20 H 7.456494 4.801017 4.463685 2.613265 3.153546 16 17 18 19 20 16 H 0.000000 17 H 1.756696 0.000000 18 H 2.502310 2.502298 0.000000 19 H 2.528175 3.082329 1.770665 0.000000 20 H 3.082324 2.528229 1.770666 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9916284 0.7069329 0.6550577 Standard basis: 6-31G(d) (6D, 7F) 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3454421315 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514253/Gau-17825.chk" B after Tr= -0.000145 0.000848 0.000060 Rot= 1.000000 -0.000157 -0.000019 -0.000037 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.334700106 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005492 0.000000899 -0.000001877 2 6 0.000005349 -0.000005501 0.000002954 3 8 0.000003285 0.000000354 -0.000003474 4 6 0.000001023 -0.000001182 0.000002350 5 6 -0.000000093 0.000000022 0.000000282 6 6 0.000000513 0.000000131 0.000000925 7 6 -0.000000309 -0.000000352 -0.000001459 8 6 0.000006571 -0.000000280 -0.000002516 9 1 -0.000003851 -0.000001597 -0.000001978 10 1 -0.000002898 0.000005122 0.000000773 11 1 -0.000002683 0.000001464 0.000004397 12 1 -0.000000639 -0.000000463 0.000000067 13 1 -0.000000361 0.000000538 -0.000000276 14 1 -0.000000492 0.000000569 0.000000257 15 1 0.000000003 0.000000330 -0.000000157 16 1 -0.000000207 -0.000000477 -0.000000130 17 1 -0.000000306 -0.000000249 0.000000286 18 1 0.000000297 0.000000051 0.000000073 19 1 0.000000265 0.000000166 -0.000000539 20 1 0.000000025 0.000000456 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000002139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008287 RMS 0.000001567 Search for a local minimum. Step number 3 out of a maximum of 101 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.31D-08 DEPred=-7.00D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.30D-02 DXMaxT set to 4.31D-01 ITU= 0 1 0 Eigenvalues --- 0.00022 0.00197 0.00225 0.00248 0.00290 Eigenvalues --- 0.03535 0.03946 0.04111 0.04144 0.04566 Eigenvalues --- 0.05117 0.05418 0.05483 0.05717 0.06133 Eigenvalues --- 0.06465 0.07305 0.08230 0.10571 0.10826 Eigenvalues --- 0.12616 0.13676 0.14006 0.14251 0.14450 Eigenvalues --- 0.14933 0.15549 0.16710 0.17415 0.20322 Eigenvalues --- 0.21073 0.21906 0.23901 0.25826 0.27298 Eigenvalues --- 0.29648 0.30305 0.33009 0.33919 0.34128 Eigenvalues --- 0.34375 0.34517 0.34612 0.34780 0.34817 Eigenvalues --- 0.34870 0.34978 0.35161 0.35574 0.35871 Eigenvalues --- 0.36870 0.43739 0.900741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.32012888D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04782 -0.04782 Iteration 1 RMS(Cart)= 0.00013174 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28961 0.00000 -0.00000 0.00000 0.00000 2.28962 R2 2.55644 0.00000 -0.00000 0.00000 0.00000 2.55644 R3 2.85682 -0.00000 -0.00000 -0.00000 -0.00000 2.85682 R4 2.73140 0.00000 0.00000 0.00000 0.00000 2.73141 R5 2.87389 -0.00000 0.00000 -0.00000 -0.00000 2.87389 R6 2.07049 0.00000 0.00000 -0.00000 -0.00000 2.07049 R7 2.07050 0.00000 -0.00000 0.00000 0.00000 2.07050 R8 2.89504 0.00000 -0.00000 0.00000 -0.00000 2.89504 R9 2.07044 0.00000 -0.00000 0.00000 0.00000 2.07044 R10 2.07254 -0.00000 -0.00000 -0.00000 -0.00000 2.07254 R11 2.07254 -0.00000 0.00000 -0.00000 -0.00000 2.07254 R12 2.90003 0.00000 0.00000 0.00000 0.00000 2.90003 R13 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 R14 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 R15 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07507 R16 2.07507 -0.00000 -0.00000 -0.00000 -0.00000 2.07507 R17 2.06067 0.00000 0.00000 0.00001 0.00001 2.06068 R18 2.06926 -0.00000 -0.00000 -0.00000 -0.00001 2.06925 R19 2.06926 -0.00000 0.00000 -0.00000 0.00000 2.06926 A1 2.15840 0.00000 -0.00000 0.00002 0.00001 2.15841 A2 2.19092 -0.00001 0.00000 -0.00003 -0.00003 2.19089 A3 1.93387 0.00000 0.00000 0.00002 0.00002 1.93389 A4 2.02292 -0.00000 0.00000 -0.00001 -0.00001 2.02292 A5 1.88096 -0.00000 -0.00000 -0.00000 -0.00000 1.88096 A6 1.90074 -0.00000 0.00000 -0.00000 -0.00000 1.90074 A7 1.90077 -0.00000 0.00000 -0.00001 -0.00001 1.90076 A8 1.95293 0.00000 0.00000 0.00001 0.00001 1.95294 A9 1.95294 0.00000 0.00000 -0.00000 -0.00000 1.95293 A10 1.87458 -0.00000 -0.00000 0.00001 0.00000 1.87458 A11 1.94202 0.00000 -0.00000 0.00000 0.00000 1.94202 A12 1.94038 0.00000 0.00000 0.00000 0.00000 1.94038 A13 1.94039 -0.00000 0.00000 -0.00000 -0.00000 1.94039 A14 1.88031 -0.00000 -0.00000 0.00000 0.00000 1.88031 A15 1.88031 -0.00000 -0.00000 -0.00000 -0.00000 1.88031 A16 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A17 1.96866 0.00000 0.00000 0.00000 0.00000 1.96866 A18 1.91012 -0.00000 0.00000 0.00000 0.00000 1.91013 A19 1.91014 -0.00000 0.00000 -0.00000 -0.00000 1.91014 A20 1.90965 -0.00000 -0.00000 -0.00000 -0.00000 1.90965 A21 1.90965 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A22 1.85197 0.00000 -0.00000 0.00000 0.00000 1.85197 A23 1.95946 -0.00000 -0.00000 -0.00000 -0.00000 1.95946 A24 1.90249 -0.00000 -0.00000 -0.00000 -0.00000 1.90249 A25 1.90250 0.00000 0.00000 -0.00000 -0.00000 1.90250 A26 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A27 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A28 1.86019 0.00000 -0.00000 0.00000 0.00000 1.86019 A29 1.91011 0.00000 0.00001 0.00000 0.00001 1.91011 A30 1.92254 -0.00000 0.00002 0.00001 0.00003 1.92256 A31 1.92250 -0.00000 -0.00002 -0.00000 -0.00002 1.92247 A32 1.91785 -0.00000 0.00002 -0.00003 -0.00001 1.91784 A33 1.91782 -0.00000 -0.00002 -0.00003 -0.00006 1.91777 A34 1.87280 0.00000 0.00000 0.00006 0.00006 1.87286 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 -3.14152 0.00000 0.00005 -0.00002 0.00003 -3.14149 D3 0.00029 -0.00000 0.00044 -0.00001 0.00044 0.00072 D4 2.11064 -0.00000 0.00049 -0.00004 0.00044 2.11108 D5 -2.11000 0.00000 0.00049 0.00003 0.00052 -2.10949 D6 -3.14138 0.00000 0.00040 0.00001 0.00041 -3.14097 D7 -1.03103 -0.00000 0.00044 -0.00002 0.00041 -1.03061 D8 1.03152 0.00000 0.00044 0.00005 0.00049 1.03200 D9 3.14158 0.00000 0.00001 -0.00009 -0.00008 3.14150 D10 1.01963 -0.00000 0.00001 -0.00010 -0.00009 1.01954 D11 -1.01962 -0.00000 0.00002 -0.00010 -0.00009 -1.01971 D12 -3.14154 0.00000 0.00000 -0.00001 -0.00000 -3.14154 D13 1.01206 -0.00000 0.00000 -0.00001 -0.00001 1.01205 D14 -1.01195 -0.00000 0.00000 -0.00001 -0.00001 -1.01196 D15 -1.05235 -0.00000 0.00000 -0.00000 -0.00000 -1.05235 D16 3.10124 -0.00000 0.00000 -0.00001 -0.00000 3.10124 D17 1.07724 -0.00000 0.00000 -0.00001 -0.00000 1.07723 D18 1.05243 0.00000 -0.00000 0.00001 0.00001 1.05244 D19 -1.07717 0.00000 -0.00000 0.00001 0.00001 -1.07716 D20 -3.10117 0.00000 -0.00000 0.00001 0.00001 -3.10117 D21 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D22 -1.01138 -0.00000 0.00000 -0.00000 -0.00000 -1.01138 D23 1.01130 0.00000 0.00000 -0.00000 -0.00000 1.01130 D24 -1.04570 0.00000 0.00000 -0.00000 -0.00000 -1.04570 D25 1.08455 0.00000 0.00000 -0.00000 -0.00000 1.08455 D26 3.10723 0.00000 0.00000 0.00000 0.00000 3.10723 D27 1.04562 -0.00000 0.00000 -0.00000 -0.00000 1.04562 D28 -3.10732 -0.00000 0.00000 -0.00000 -0.00000 -3.10732 D29 -1.08464 0.00000 0.00000 0.00000 0.00000 -1.08464 D30 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D31 -1.02098 -0.00000 0.00000 -0.00000 -0.00000 -1.02098 D32 1.02097 0.00000 -0.00000 0.00000 0.00000 1.02097 D33 1.01107 -0.00000 0.00000 -0.00000 -0.00000 1.01107 D34 3.13169 -0.00000 -0.00000 -0.00000 -0.00000 3.13169 D35 -1.10955 0.00000 -0.00000 0.00000 0.00000 -1.10955 D36 -1.01106 0.00000 0.00000 -0.00000 -0.00000 -1.01106 D37 1.10956 -0.00000 0.00000 -0.00000 -0.00000 1.10956 D38 -3.13168 0.00000 0.00000 0.00000 0.00000 -3.13168 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-8.314197D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4454 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0957 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0957 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0967 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.099 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.095 -DE/DX = 0.0 ! ! R19 R(8,11) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6669 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5307 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8024 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9049 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7713 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9044 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.9059 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8945 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.895 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4056 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2696 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1758 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1762 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7339 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.734 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5744 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7958 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.442 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4431 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4149 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4146 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1101 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2689 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0048 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0053 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9058 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9052 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.581 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.441 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.1532 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1509 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8846 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8831 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.3038 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) -179.996 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 0.0164 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 120.9306 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -120.8943 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) -179.9876 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -59.0735 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 59.1016 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.9994 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.4204 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.4202 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.9967 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9866 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9805 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2952 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.6881 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.7211 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2997 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.717 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6841 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 179.998 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9478 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9433 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.914 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1402 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0313 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9095 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0363 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1452 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.9998 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.4977 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.4971 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9303 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4328 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5725 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9295 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5731 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4322 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -386.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.334699 -0.334627 -0.334410 -0.334048 -0.333545 R1 1.211651 1.211597 1.211541 1.211444 1.211309 R2 1.352672 1.352879 1.353095 1.353483 1.354021 R3 1.512107 1.511740 1.511689 1.511608 1.511517 R4 1.445486 1.445422 1.445485 1.445581 1.445704 R5 1.520525 1.520790 1.520787 1.520787 1.520787 R6 1.095725 1.095707 1.095754 1.095815 1.095888 R7 1.095725 1.095628 1.095606 1.095592 1.095584 R8 1.532152 1.531984 1.531986 1.531987 1.531993 R9 1.095631 1.095628 1.095626 1.095626 1.095625 R10 1.096717 1.096744 1.096746 1.096747 1.096747 R11 1.096717 1.096738 1.096735 1.096730 1.096725 R12 1.534996 1.534631 1.534623 1.534631 1.534629 R13 1.098913 1.099029 1.099043 1.099057 1.099071 R14 1.098913 1.099003 1.098991 1.098979 1.098966 R15 1.098006 1.098080 1.098076 1.098072 1.098065 R16 1.098006 1.098082 1.098081 1.098074 1.098067 R17 1.090522 1.090486 1.090524 1.090574 1.090607 R18 1.095052 1.094683 1.094451 1.094308 1.094248 R19 1.095052 1.095321 1.095556 1.095712 1.095817 A1 123.635324 123.667077 123.664938 123.660980 123.654365 A2 125.541651 125.523057 125.510171 125.497793 125.481656 A3 110.823024 110.808672 110.819094 110.825875 110.833116 A4 115.943422 115.904694 115.910137 115.923776 115.943735 A5 107.788190 107.772950 107.773083 107.776316 107.779091 A6 108.912886 108.866259 108.830101 108.801665 108.775732 A7 108.912886 108.946092 108.993302 109.045003 109.102531 A8 111.883808 111.915124 111.927910 111.929288 111.919949 A9 111.883808 111.870048 111.839695 111.804487 111.766825 A10 107.395905 107.406286 107.413373 107.422111 107.436630 A11 111.268897 111.268722 111.268200 111.268353 111.267891 A12 111.173335 111.178731 111.180011 111.181011 111.182035 A13 111.173335 111.176007 111.174673 111.173037 111.171290 A14 107.733454 107.733135 107.733276 107.733191 107.733401 A15 107.733455 107.733278 107.733663 107.734013 107.734620 A16 107.581794 107.573905 107.573990 107.574239 107.574680 A17 112.794195 112.797759 112.796857 112.795836 112.794387 A18 109.451684 109.439722 109.437403 109.435388 109.432911 A19 109.451684 109.443783 109.445460 109.447047 109.448066 A20 109.416968 109.417410 109.421067 109.424021 109.427542 A21 109.416968 109.411584 109.409715 109.407467 109.406232 A22 106.087746 106.110160 106.109960 106.110822 106.111580 A23 112.243124 112.268536 112.271877 112.276236 112.283249 A24 109.023040 108.993070 108.978618 108.964906 108.946693 A25 109.023040 109.014183 109.019948 109.022240 109.022785 A26 109.906163 109.901568 109.898780 109.895849 109.895274 A27 109.906162 109.912263 109.920292 109.929362 109.939557 A28 106.570660 106.581504 106.581314 106.581895 106.582368 A29 109.460665 109.447101 109.463860 109.490992 109.525245 A30 110.160810 110.302036 110.399793 110.451038 110.458481 A31 110.160810 109.997751 109.883874 109.808946 109.766989 A32 109.878409 110.045241 110.159762 110.229821 110.271963 A33 109.878409 109.706366 109.574835 109.484799 109.443094 A34 107.276555 107.317004 107.331065 107.345202 107.343123 D1 0.000000 3.599981 7.200018 10.799977 14.399976 D2 -180.000026 -176.778238 -173.633708 -170.556838 -167.523940 D3 -0.000013 3.415801 5.903842 7.527223 8.328324 D4 120.923789 124.627395 127.331200 129.092540 129.973478 D5 -120.923815 -117.184155 -114.473465 -112.709694 -111.852629 D6 180.000014 -176.197433 -173.243707 -171.085635 -169.704993 D7 -59.076184 -54.985840 -51.816349 -49.520318 -48.059839 D8 59.076212 63.202610 66.378986 68.677448 70.114055 D9 -180.000001 178.492443 176.983836 175.514831 174.169386 D10 58.418823 56.909895 55.406952 53.951007 52.630358 D11 -58.418824 -59.932660 -61.450171 -62.929441 -64.284955 D12 180.000000 179.969524 179.941151 179.916725 179.899809 D13 57.987247 57.966686 57.949720 57.935690 57.927573 D14 -57.987246 -57.999340 -58.011291 -58.019723 -58.018675 D15 -60.283527 -60.362582 -60.427796 -60.484360 -60.537021 D16 177.703719 177.634580 177.580774 177.534605 177.490742 D17 61.729226 61.668554 61.619762 61.579192 61.544494 D18 60.283528 60.230192 60.161713 60.092567 60.025530 D19 -61.729226 -61.772646 -61.829717 -61.888467 -61.946707 D20 -177.703719 -177.738672 -177.790729 -177.843880 -177.892955 D21 180.000000 -179.997269 -179.997076 -179.997626 -179.999460 D22 -57.937258 -57.940114 -57.937517 -57.936425 -57.936513 D23 57.937258 57.950123 57.952119 57.954003 57.954004 D24 -59.914667 -59.908821 -59.907938 -59.907819 -59.909007 D25 62.148075 62.148334 62.151622 62.153383 62.153941 D26 178.022590 178.038571 178.041257 178.043811 178.044458 D27 59.914668 59.915938 59.916894 59.916902 59.915788 D28 -178.022590 -178.026907 -178.023547 -178.021897 -178.021265 D29 -62.148075 -62.136670 -62.133911 -62.131468 -62.130748 D30 -180.000000 -179.985303 -179.974605 -179.964193 -179.954323 D31 -58.491418 -58.500970 -58.508388 -58.514560 -58.523565 D32 58.491417 58.495947 58.491394 58.489557 58.486811 D33 57.917710 57.944979 57.956637 57.968205 57.979706 D34 179.426293 179.429312 179.422854 179.417838 179.410463 D35 -63.590872 -63.573771 -63.577364 -63.578045 -63.579160 D36 -57.917711 -57.914564 -57.903672 -57.893535 -57.884229 D37 63.590872 63.569769 63.562545 63.556099 63.546528 D38 -179.426293 -179.433314 -179.437673 -179.439785 -179.443095 6 7 8 9 10 Eigenvalues -- -0.332906 -0.332140 -0.331257 -0.330274 -0.329210 R1 1.211134 1.210935 1.210669 1.210369 1.210022 R2 1.354724 1.355551 1.356654 1.357948 1.359562 R3 1.511423 1.511337 1.511211 1.511090 1.510931 R4 1.445832 1.445992 1.446050 1.446058 1.445940 R5 1.520779 1.520758 1.520738 1.520699 1.520642 R6 1.095985 1.096121 1.096312 1.096602 1.097036 R7 1.095579 1.095550 1.095522 1.095431 1.095227 R8 1.531997 1.531998 1.532008 1.532009 1.532020 R9 1.095624 1.095621 1.095622 1.095621 1.095620 R10 1.096748 1.096748 1.096747 1.096748 1.096747 R11 1.096720 1.096715 1.096708 1.096700 1.096689 R12 1.534628 1.534605 1.534619 1.534608 1.534584 R13 1.099085 1.099103 1.099119 1.099139 1.099167 R14 1.098955 1.098944 1.098930 1.098918 1.098905 R15 1.098057 1.098051 1.098037 1.098024 1.098005 R16 1.098058 1.098046 1.098033 1.098020 1.098009 R17 1.090633 1.090650 1.090672 1.090688 1.090707 R18 1.094242 1.094285 1.094334 1.094409 1.094499 R19 1.095888 1.095932 1.095977 1.096012 1.096046 A1 123.645317 123.635345 123.626827 123.622910 123.639254 A2 125.463325 125.435681 125.409859 125.374177 125.324298 A3 110.839082 110.849612 110.853449 110.859464 110.857602 A4 115.969326 115.998946 116.034641 116.076808 116.150523 A5 107.782776 107.784828 107.795066 107.809957 107.846724 A6 108.754016 108.731813 108.708549 108.668960 108.584928 A7 109.164351 109.228107 109.297450 109.364539 109.418877 A8 111.895555 111.856123 111.789045 111.690348 111.541445 A9 111.729426 111.697897 111.668725 111.657484 111.666765 A10 107.456978 107.486726 107.529272 107.598428 107.729884 A11 111.267223 111.265500 111.265810 111.265338 111.264739 A12 111.183149 111.184437 111.184853 111.185243 111.183922 A13 111.169664 111.168371 111.166404 111.165179 111.163268 A14 107.733635 107.734261 107.734690 107.735456 107.737598 A15 107.735182 107.735913 107.736171 107.736301 107.736867 A16 107.575138 107.575619 107.576247 107.576738 107.578096 A17 112.792564 112.790172 112.788577 112.786378 112.783807 A18 109.430319 109.427181 109.423368 109.419205 109.413171 A19 109.448923 109.449581 109.450476 109.452418 109.454895 A20 109.431185 109.435079 109.438872 109.442010 109.444196 A21 109.405389 109.405885 109.405020 109.404474 109.405383 A22 106.112508 106.113181 106.114978 106.117072 106.120474 A23 112.291773 112.303296 112.314921 112.328644 112.343470 A24 108.926031 108.900158 108.871576 108.838229 108.794635 A25 109.021183 109.018630 109.016009 109.013782 109.014414 A26 109.896304 109.899828 109.904993 109.912567 109.928145 A27 109.950786 109.962628 109.973616 109.983239 109.986795 A28 106.583159 106.583755 106.586295 106.589956 106.598056 A29 109.565558 109.607573 109.662048 109.717830 109.781696 A30 110.438143 110.396337 110.341446 110.274902 110.198976 A31 109.745722 109.743772 109.739935 109.744196 109.749560 A32 110.296484 110.306681 110.316845 110.321894 110.322291 A33 109.431359 109.445740 109.466982 109.502275 109.547748 A34 107.330116 107.306183 107.277575 107.242309 107.201349 D1 17.999957 21.600022 25.199944 28.799953 32.399921 D2 -164.504039 -161.485577 -158.430790 -155.349456 -152.234804 D3 8.609608 8.459937 8.176245 7.683327 7.031480 D4 130.298694 130.162272 129.891442 129.398219 128.739373 D5 -111.568806 -111.761112 -112.102537 -112.676474 -113.427825 D6 -168.831034 -168.386938 -168.114357 -168.079011 -168.239003 D7 -47.141948 -46.684603 -46.399160 -46.364120 -46.531110 D8 70.990552 71.392012 71.606860 71.561188 71.301692 D9 173.046419 172.311439 172.188029 173.198897 176.351306 D10 51.547339 50.871679 50.836652 51.980675 55.339375 D11 -65.414574 -66.148913 -66.260510 -65.214474 -61.996009 D12 179.896578 179.913691 179.966342 -179.909804 -179.632301 D13 57.931817 57.954903 58.013273 58.141742 58.420151 D14 -58.003126 -57.965122 -57.892638 -57.749006 -57.456678 D15 -60.579184 -60.611578 -60.620867 -60.594672 -60.484857 D16 177.456055 177.429633 177.426065 177.456874 177.567595 D17 61.521113 61.509608 61.520153 61.566126 61.690766 D18 59.966162 59.922303 59.900417 59.938720 60.119817 D19 -61.998599 -62.036485 -62.052652 -62.009734 -61.827731 D20 -177.933541 -177.956510 -177.958563 -177.900482 -177.704560 D21 179.999827 -179.998571 -179.996293 -179.992205 -179.985191 D22 -57.935658 -57.932946 -57.929631 -57.926003 -57.922261 D23 57.954995 57.957116 57.960945 57.965834 57.971656 D24 -59.909121 -59.907018 -59.903707 -59.898703 -59.890270 D25 62.155394 62.158606 62.162955 62.167499 62.172660 D26 178.046047 178.048669 178.053530 178.059336 178.066577 D27 59.915909 59.918617 59.921684 59.926751 59.934740 D28 -178.019577 -178.015759 -178.011654 -178.007048 -178.002331 D29 -62.128924 -62.125696 -62.121079 -62.115211 -62.108414 D30 -179.942249 -179.927784 -179.914840 -179.902801 -179.896733 D31 -58.531342 -58.539596 -58.551603 -58.567484 -58.596038 D32 58.487247 58.488810 58.489460 58.488228 58.480896 D33 57.993724 58.011039 58.027229 58.043842 58.057813 D34 179.404631 179.399227 179.390466 179.379159 179.358508 D35 -63.576780 -63.572367 -63.568471 -63.565129 -63.564558 D36 -57.872900 -57.858862 -57.846476 -57.833835 -57.825692 D37 63.538007 63.529327 63.516761 63.501482 63.475003 D38 -179.443404 -179.442267 -179.442176 -179.442806 -179.448063 11 12 13 14 15 Eigenvalues -- -0.328096 -0.326962 -0.325811 -0.324643 -0.323465 R1 1.209639 1.209274 1.208912 1.208532 1.208123 R2 1.361549 1.363577 1.365316 1.366964 1.368598 R3 1.510739 1.510515 1.510328 1.510147 1.509992 R4 1.445631 1.445187 1.444863 1.444421 1.443952 R5 1.520651 1.520833 1.520976 1.521062 1.521086 R6 1.097636 1.098122 1.098361 1.098573 1.098786 R7 1.094880 1.094648 1.094734 1.094989 1.095319 R8 1.532029 1.532047 1.532052 1.532061 1.532062 R9 1.095625 1.095631 1.095637 1.095639 1.095642 R10 1.096742 1.096742 1.096745 1.096744 1.096743 R11 1.096675 1.096660 1.096648 1.096639 1.096632 R12 1.534580 1.534546 1.534545 1.534516 1.534502 R13 1.099198 1.099232 1.099250 1.099265 1.099272 R14 1.098896 1.098905 1.098919 1.098933 1.098941 R15 1.097963 1.097890 1.097821 1.097767 1.097722 R16 1.098015 1.098047 1.098068 1.098073 1.098068 R17 1.090721 1.090741 1.090762 1.090789 1.090818 R18 1.094606 1.094715 1.094824 1.094926 1.095025 R19 1.096072 1.096081 1.096087 1.096108 1.096136 A1 123.683484 123.700177 123.632072 123.517381 123.382514 A2 125.259014 125.195288 125.164219 125.152904 125.151279 A3 110.840485 110.846689 110.909892 111.009019 111.127287 A4 116.326850 116.593920 116.736442 116.770187 116.745219 A5 107.961813 108.175263 108.342788 108.426912 108.457396 A6 108.410620 108.196603 108.099688 108.117987 108.200186 A7 109.409207 109.326939 109.266069 109.254403 109.264351 A8 111.336151 111.147933 111.049638 110.987128 110.941929 A9 111.688456 111.645091 111.547950 111.451085 111.367711 A10 107.974860 108.279139 108.461796 108.533465 108.544924 A11 111.267780 111.269544 111.272249 111.272111 111.272947 A12 111.178930 111.176233 111.175370 111.174853 111.174269 A13 111.159884 111.156405 111.153570 111.152340 111.151545 A14 107.740984 107.743991 107.744429 107.745199 107.745380 A15 107.737042 107.737489 107.737770 107.738940 107.739518 A16 107.580186 107.581407 107.581732 107.581791 107.581604 A17 112.781707 112.785778 112.785969 112.787060 112.784032 A18 109.406525 109.402137 109.400416 109.398229 109.396679 A19 109.456372 109.452227 109.448250 109.442632 109.439153 A20 109.444745 109.441438 109.443129 109.445528 109.449907 A21 109.406402 109.408835 109.408864 109.410887 109.412461 A22 106.126691 106.132110 106.136133 106.138504 106.140942 A23 112.361754 112.375359 112.391706 112.406705 112.423328 A24 108.750980 108.715304 108.691737 108.668491 108.646556 A25 109.008742 108.991517 108.965295 108.937333 108.910380 A26 109.952571 109.989044 110.015873 110.039294 110.057063 A27 109.976416 109.957237 109.946773 109.948236 109.954202 A28 106.614434 106.636356 106.652928 106.663350 106.670727 A29 109.850200 109.918710 109.984680 110.048163 110.112392 A30 110.110375 110.018786 109.928735 109.850173 109.773656 A31 109.757364 109.773515 109.797618 109.820545 109.842675 A32 110.317520 110.299406 110.275664 110.254807 110.234970 A33 109.607634 109.672767 109.732439 109.778410 109.820297 A34 107.156469 107.114183 107.075902 107.040390 107.005678 D1 35.999927 39.599916 43.199913 46.799914 50.399914 D2 -149.108287 -145.970613 -142.746203 -139.410332 -135.981803 D3 6.183438 5.232560 4.312854 3.537709 2.785896 D4 127.872565 126.884218 125.919266 125.108233 124.323522 D5 -114.397866 -115.482843 -116.533717 -117.421070 -118.280311 D6 -168.610720 -169.095969 -169.630745 -170.129262 -170.696144 D7 -46.921593 -47.444311 -48.024333 -48.558739 -49.158518 D8 70.807976 70.188628 69.522684 68.911958 68.237649 D9 -177.164968 -169.477366 -165.338094 -163.939050 -164.001456 D10 62.103195 70.016425 74.233162 75.648342 75.575055 D11 -55.421027 -47.704385 -43.617245 -42.291697 -42.431078 D12 -179.072833 -178.390425 -178.010516 -177.876891 -177.883140 D13 58.967110 59.619302 59.970965 60.081323 60.056986 D14 -56.902202 -56.247194 -55.888118 -55.762308 -55.768880 D15 -60.187063 -59.743580 -59.435925 -59.264639 -59.178183 D16 177.852881 178.266147 178.545556 178.693575 178.761943 D17 61.983569 62.399651 62.686473 62.849944 62.936077 D18 60.603384 61.275050 61.680802 61.833741 61.846685 D19 -61.356673 -60.715223 -60.337718 -60.208045 -60.213189 D20 -177.225985 -176.581719 -176.196800 -176.051676 -176.039055 D21 -179.973242 -179.962470 -179.960959 -179.960361 -179.959904 D22 -57.915796 -57.909635 -57.907063 -57.904222 -57.901326 D23 57.982671 57.990532 57.994725 57.996018 57.999010 D24 -59.875349 -59.861400 -59.858095 -59.856963 -59.856107 D25 62.182097 62.191435 62.195802 62.199176 62.202471 D26 178.080564 178.091602 178.097590 178.099416 178.102807 D27 59.946701 59.958065 59.959311 59.959350 59.959049 D28 -177.995853 -177.989100 -177.986792 -177.984511 -177.982373 D29 -62.097386 -62.088933 -62.085004 -62.084271 -62.082037 D30 -179.903120 -179.912287 -179.917798 -179.917898 -179.919646 D31 -58.628585 -58.648438 -58.654100 -58.657233 -58.663208 D32 58.476653 58.493794 58.518061 58.542452 58.559625 D33 58.060966 58.057018 58.052368 58.052606 58.051761 D34 179.335500 179.320867 179.316065 179.313271 179.308200 D35 -63.559262 -63.536901 -63.511774 -63.487044 -63.468967 D36 -57.830885 -57.840849 -57.851298 -57.856398 -57.863524 D37 63.443650 63.422999 63.412399 63.404267 63.392914 D38 -179.451113 -179.434768 -179.415440 -179.396048 -179.384253 16 17 18 19 20 Eigenvalues -- -0.322292 -0.321142 -0.320031 -0.318979 -0.318001 R1 1.207691 1.207237 1.206786 1.206310 1.205845 R2 1.370250 1.371912 1.373507 1.375085 1.376554 R3 1.509849 1.509726 1.509633 1.509565 1.509548 R4 1.443445 1.442915 1.442296 1.441725 1.441110 R5 1.521085 1.521083 1.521086 1.521087 1.521102 R6 1.099016 1.099265 1.099547 1.099820 1.100113 R7 1.095674 1.096039 1.096414 1.096769 1.097113 R8 1.532072 1.532084 1.532086 1.532100 1.532116 R9 1.095640 1.095641 1.095640 1.095638 1.095636 R10 1.096740 1.096737 1.096733 1.096731 1.096726 R11 1.096625 1.096618 1.096611 1.096607 1.096603 R12 1.534477 1.534462 1.534442 1.534422 1.534399 R13 1.099277 1.099280 1.099281 1.099282 1.099282 R14 1.098946 1.098949 1.098951 1.098955 1.098955 R15 1.097680 1.097642 1.097607 1.097574 1.097544 R16 1.098055 1.098038 1.098019 1.097996 1.097976 R17 1.090852 1.090885 1.090913 1.090946 1.090973 R18 1.095124 1.095215 1.095304 1.095395 1.095475 R19 1.096167 1.096203 1.096241 1.096272 1.096300 A1 123.239213 123.091318 122.941601 122.791019 122.643769 A2 125.155158 125.165025 125.172349 125.186717 125.199013 A3 111.257618 111.395507 111.546226 111.698467 111.855244 A4 116.690760 116.612129 116.534262 116.426734 116.320197 A5 108.456107 108.438463 108.413931 108.382377 108.348942 A6 108.316633 108.453886 108.605190 108.761679 108.921918 A7 109.282596 109.304195 109.327693 109.344568 109.358198 A8 110.902240 110.864507 110.825756 110.792848 110.757430 A9 111.297588 111.236234 111.180629 111.130392 111.089613 A10 108.527688 108.492204 108.442977 108.390521 108.332076 A11 111.271853 111.271867 111.271278 111.270185 111.269806 A12 111.173781 111.173304 111.173184 111.173545 111.172977 A13 111.150155 111.149068 111.147609 111.146686 111.146237 A14 107.746415 107.746986 107.747590 107.747924 107.748357 A15 107.741046 107.742046 107.743464 107.744837 107.745756 A16 107.582195 107.582268 107.582545 107.582595 107.582723 A17 112.779931 112.775567 112.770402 112.765644 112.758302 A18 109.394815 109.393111 109.392070 109.391145 109.390669 A19 109.435450 109.431978 109.428973 109.425000 109.423021 A20 109.455253 109.460846 109.466696 109.471958 109.478994 A21 109.414588 109.416484 109.418147 109.420744 109.421803 A22 106.143548 106.146016 106.148158 106.150378 106.152664 A23 112.439506 112.455958 112.472641 112.487108 112.504727 A24 108.624638 108.602200 108.580217 108.556305 108.534557 A25 108.882591 108.856772 108.831461 108.810272 108.786858 A26 110.073829 110.087840 110.099884 110.112175 110.119937 A27 109.963620 109.975152 109.988558 110.001898 110.017262 A28 106.676813 106.681730 106.685457 106.689137 106.692027 A29 110.178339 110.242884 110.302351 110.362194 110.413950 A30 109.699883 109.630939 109.566451 109.502404 109.444357 A31 109.864911 109.885682 109.909888 109.938679 109.970456 A32 110.214282 110.193209 110.169714 110.143414 110.113469 A33 109.856916 109.888643 109.917081 109.940147 109.960678 A34 106.972261 106.942083 106.914916 106.890449 106.871608 D1 53.999921 57.599926 61.199924 64.799936 68.399943 D2 -132.464106 -128.862579 -125.182510 -121.427769 -117.612310 D3 2.053179 1.344531 0.629364 -0.088374 -0.830508 D4 123.559646 122.821501 122.073368 121.319624 120.535601 D5 -119.115387 -119.918742 -120.723736 -121.528104 -122.350648 D6 -171.333553 -172.031740 -172.817234 -173.681830 -174.634451 D7 -49.827087 -50.554769 -51.373229 -52.273832 -53.268342 D8 67.497881 66.704988 65.829666 64.878440 63.845409 D9 -164.738381 -165.848131 -167.123408 -168.581404 -170.101657 D10 74.818961 73.684973 72.382420 70.891114 69.339432 D11 -43.243324 -44.425707 -45.769672 -47.298093 -48.880315 D12 -177.962703 -178.095855 -178.258542 -178.454072 -178.668576 D13 59.960891 59.814884 59.641372 59.437513 59.216840 D14 -55.845276 -55.971023 -56.123428 -56.307337 -56.507138 D15 -59.139606 -59.138170 -59.153977 -59.197200 -59.257489 D16 178.783988 178.772569 178.745937 178.694385 178.627927 D17 62.977821 62.986662 62.981137 62.949535 62.903950 D18 61.788461 61.677605 61.535685 61.370214 61.185096 D19 -60.287945 -60.411656 -60.564401 -60.738202 -60.929488 D20 -176.094112 -176.197563 -176.329201 -176.483052 -176.653465 D21 -179.959010 -179.959871 -179.963761 -179.968329 -179.980158 D22 -57.897711 -57.895597 -57.896253 -57.897979 -57.906130 D23 58.002620 58.004783 58.004423 58.002604 57.995817 D24 -59.854967 -59.855418 -59.859021 -59.863657 -59.875577 D25 62.206331 62.208855 62.208488 62.206692 62.198452 D26 178.106663 178.109236 178.109163 178.107276 178.100398 D27 59.959680 59.958276 59.953969 59.949019 59.936584 D28 -177.979021 -177.977451 -177.978522 -177.980631 -177.989388 D29 -62.078690 -62.077070 -62.077847 -62.080047 -62.087441 D30 -179.923763 -179.922007 -179.918760 -179.912165 -179.911521 D31 -58.672527 -58.678387 -58.683400 -58.688857 -58.698553 D32 58.573360 58.588770 58.603539 58.617933 58.625640 D33 58.048988 58.051883 58.055781 58.063024 58.064229 D34 179.300224 179.295503 179.291141 179.286333 179.277197 D35 -63.453889 -63.437340 -63.421920 -63.406877 -63.398611 D36 -57.873640 -57.877930 -57.880842 -57.880701 -57.886809 D37 63.377596 63.365690 63.354517 63.342608 63.326158 D38 -179.376517 -179.367153 -179.358544 -179.350602 -179.349649 21 22 23 24 25 Eigenvalues -- -0.317113 -0.316327 -0.315653 -0.315095 -0.314653 R1 1.205398 1.204972 1.204591 1.204257 1.203972 R2 1.377884 1.379064 1.380021 1.380747 1.381222 R3 1.509572 1.509660 1.509825 1.510068 1.510370 R4 1.440509 1.439924 1.439390 1.438879 1.438499 R5 1.521119 1.521160 1.521199 1.521254 1.521337 R6 1.100406 1.100679 1.100922 1.101121 1.101266 R7 1.097434 1.097729 1.097984 1.098210 1.098386 R8 1.532112 1.532141 1.532138 1.532158 1.531998 R9 1.095635 1.095631 1.095631 1.095626 1.095642 R10 1.096724 1.096717 1.096715 1.096708 1.096729 R11 1.096598 1.096591 1.096590 1.096584 1.096581 R12 1.534385 1.534353 1.534348 1.534320 1.534397 R13 1.099284 1.099286 1.099287 1.099289 1.099303 R14 1.098960 1.098959 1.098964 1.098969 1.098975 R15 1.097517 1.097493 1.097465 1.097443 1.097407 R16 1.097956 1.097937 1.097919 1.097908 1.097879 R17 1.090996 1.091015 1.091023 1.091027 1.091027 R18 1.095559 1.095643 1.095726 1.095809 1.095927 R19 1.096320 1.096315 1.096293 1.096236 1.096139 A1 122.497966 122.354855 122.215830 122.077269 121.955384 A2 125.209480 125.216083 125.211624 125.192185 125.139683 A3 112.016764 112.180786 112.350997 112.531983 112.725158 A4 116.206056 116.102630 116.019814 115.980772 115.993027 A5 108.318518 108.290296 108.268801 108.250245 108.241983 A6 109.080803 109.235498 109.383586 109.527478 109.649059 A7 109.365194 109.364869 109.354392 109.336456 109.310167 A8 110.723866 110.693954 110.663662 110.637410 110.619856 A9 111.053672 111.021264 110.993947 110.966528 110.937774 A10 108.271356 108.212149 108.157570 108.107257 108.068981 A11 111.268128 111.267037 111.267258 111.264391 111.276219 A12 111.174786 111.173507 111.174258 111.174755 111.175313 A13 111.145158 111.143760 111.144895 111.143252 111.142930 A14 107.748441 107.749347 107.748718 107.750062 107.745016 A15 107.747027 107.749156 107.748538 107.750588 107.746543 A16 107.582376 107.583341 107.582351 107.583220 107.579483 A17 112.755125 112.748327 112.744253 112.740898 112.734483 A18 109.389040 109.388545 109.387952 109.387191 109.386733 A19 109.420336 109.416265 109.416045 109.411330 109.419175 A20 109.483539 109.490594 109.494950 109.500366 109.503735 A21 109.423800 109.427114 109.427213 109.429613 109.427553 A22 106.153876 106.155369 106.156090 106.157380 106.155372 A23 112.517218 112.534308 112.546213 112.558257 112.569474 A24 108.515121 108.493454 108.478097 108.464081 108.444752 A25 108.767782 108.748653 108.732100 108.716503 108.711933 A26 110.127924 110.135633 110.138052 110.141889 110.144690 A27 110.032326 110.045574 110.060459 110.073177 110.078174 A28 106.693730 106.694929 106.696497 106.696303 106.700435 A29 110.459116 110.494782 110.516789 110.521827 110.519947 A30 109.388397 109.331497 109.275538 109.217806 109.148727 A31 110.013266 110.071430 110.146550 110.249043 110.375654 A32 110.079018 110.038308 109.991987 109.937494 109.877144 A33 109.975906 109.985461 109.991576 109.990762 109.984503 A34 106.856325 106.848543 106.846138 106.850875 106.861094 D1 71.999951 75.599958 79.199967 82.799969 86.400049 D2 -113.744186 -109.848981 -105.946883 -102.072814 -98.238281 D3 -1.591836 -2.387486 -3.233274 -4.124283 -5.015073 D4 119.723871 118.863340 117.937638 116.944751 115.933315 D5 -123.188958 -124.058660 -124.976698 -125.938516 -126.905075 D6 -175.661719 -176.752764 -177.903106 -179.071512 179.797845 D7 -54.346011 -55.501938 -56.732194 -58.002479 -59.253767 D8 62.741159 61.576061 60.353469 59.114255 57.907843 D9 -171.690206 -173.242597 -174.713705 -176.034587 -177.168628 D10 67.716151 66.125667 64.616673 63.253575 62.073578 D11 -50.527044 -52.136312 -53.660016 -55.036218 -56.225858 D12 -178.901721 -179.142939 -179.385118 -179.622971 -179.869386 D13 58.978994 58.731979 58.489686 58.248898 58.005126 D14 -56.726312 -56.952861 -57.179919 -57.404639 -57.640501 D15 -59.335123 -59.422424 -59.514810 -59.603755 -59.716922 D16 178.545592 178.452494 178.359994 178.268114 178.157589 D17 62.840287 62.767654 62.690389 62.614577 62.511962 D18 60.984548 60.781302 60.582145 60.394606 60.202981 D19 -61.134737 -61.343780 -61.543051 -61.733526 -61.922508 D20 -176.840042 -177.028620 -177.212656 -177.387062 -177.568135 D21 -179.990699 179.995362 179.986414 179.980223 179.968116 D22 -57.914177 -57.924059 -57.930622 -57.932706 -57.945182 D23 57.986797 57.976140 57.969985 57.966369 57.955637 D24 -59.885921 -59.900310 -59.909398 -59.915482 -59.925640 D25 62.190601 62.180269 62.173566 62.171589 62.161062 D26 178.091576 178.080468 178.074173 178.070663 178.061882 D27 59.926288 59.911330 59.902251 59.896499 59.881778 D28 -177.997190 -178.008090 -178.014786 -178.016430 -178.031520 D29 -62.096215 -62.107891 -62.114179 -62.117356 -62.130701 D30 -179.915056 -179.912813 -179.910836 -179.899000 -179.885757 D31 -58.712798 -58.721188 -58.729040 -58.724220 -58.726084 D32 58.627316 58.632987 58.637463 58.652010 58.659896 D33 58.061683 58.064129 58.066517 58.077730 58.093509 D34 179.263941 179.255754 179.248313 179.252510 179.253182 D35 -63.395944 -63.390071 -63.385185 -63.371260 -63.360839 D36 -57.894505 -57.899710 -57.900704 -57.895458 -57.878003 D37 63.307752 63.291916 63.281092 63.279322 63.281670 D38 -179.352133 -179.353909 -179.352406 -179.344448 -179.332350 26 27 28 29 30 Eigenvalues -- -0.314326 -0.314106 -0.313985 -0.313956 -0.314014 R1 1.203783 1.203656 1.203600 1.203612 1.203684 R2 1.381384 1.381269 1.380896 1.380278 1.379456 R3 1.510812 1.511298 1.511830 1.512389 1.512943 R4 1.438031 1.437736 1.437476 1.437315 1.437238 R5 1.521394 1.521463 1.521544 1.521626 1.521713 R6 1.101298 1.101251 1.101128 1.100929 1.100675 R7 1.098551 1.098656 1.098735 1.098774 1.098790 R8 1.532128 1.532161 1.532162 1.532176 1.532169 R9 1.095624 1.095617 1.095615 1.095612 1.095609 R10 1.096703 1.096694 1.096691 1.096684 1.096678 R11 1.096576 1.096571 1.096568 1.096561 1.096557 R12 1.534306 1.534281 1.534278 1.534272 1.534263 R13 1.099296 1.099300 1.099307 1.099308 1.099312 R14 1.098982 1.098992 1.099001 1.099013 1.099032 R15 1.097394 1.097367 1.097339 1.097304 1.097264 R16 1.097888 1.097887 1.097885 1.097884 1.097888 R17 1.091013 1.090999 1.090975 1.090943 1.090890 R18 1.096000 1.096089 1.096176 1.096235 1.096244 R19 1.095983 1.095802 1.095580 1.095363 1.095201 A1 121.795195 121.646659 121.485787 121.312968 121.124702 A2 125.089423 125.002548 124.890613 124.760903 124.623199 A3 112.946607 113.188792 113.463917 113.767544 114.099356 A4 116.106938 116.302267 116.584601 116.947080 117.360199 A5 108.217489 108.196958 108.170030 108.134001 108.083368 A6 109.803038 109.940594 110.081592 110.220622 110.353387 A7 109.277379 109.238255 109.199595 109.161320 109.137209 A8 110.594258 110.570904 110.547501 110.521668 110.488971 A9 110.909628 110.882986 110.850331 110.816633 110.778487 A10 108.028944 108.003226 107.985930 107.982562 107.997176 A11 111.265745 111.261995 111.263261 111.262011 111.261796 A12 111.174692 111.174452 111.174520 111.174515 111.172665 A13 111.140980 111.140854 111.140412 111.138809 111.138469 A14 107.750043 107.751808 107.751132 107.752131 107.752983 A15 107.751656 107.753543 107.753733 107.755216 107.756347 A16 107.583207 107.583928 107.583464 107.584016 107.584585 A17 112.730628 112.730937 112.727401 112.725668 112.721863 A18 109.387216 109.385890 109.387745 109.387970 109.388223 A19 109.408215 109.403408 109.402143 109.398385 109.394857 A20 109.509605 109.513565 109.516537 109.519889 109.522699 A21 109.432936 109.434509 109.434780 109.436044 109.440171 A22 106.158882 106.159163 106.159071 106.159865 106.160256 A23 112.577782 112.582543 112.586805 112.588338 112.589456 A24 108.443979 108.442205 108.441251 108.445661 108.453090 A25 108.693359 108.680897 108.672573 108.661290 108.646498 A26 110.145084 110.146297 110.147872 110.151852 110.159384 A27 110.091412 110.100662 110.104241 110.106349 110.106645 A28 106.696790 106.695150 106.694578 106.693541 106.691620 A29 110.472796 110.419737 110.341430 110.245766 110.123618 A30 109.082204 109.011117 108.944598 108.899386 108.910205 A31 110.555344 110.751807 110.974917 111.196751 111.379201 A32 109.804738 109.730538 109.657935 109.598711 109.582530 A33 109.973741 109.952637 109.920810 109.869450 109.785270 A34 106.878877 106.902193 106.928990 106.959911 106.993032 D1 90.000018 93.600015 97.200018 100.800037 104.400010 D2 -94.495387 -90.807085 -87.179206 -83.568602 -79.892281 D3 -6.068208 -7.056045 -7.949604 -8.566988 -8.456861 D4 114.718202 113.560231 112.486556 111.709136 111.731569 D5 -128.033844 -129.091703 -130.042591 -130.679590 -130.501998 D6 178.601629 177.524519 176.603624 175.976443 176.008623 D7 -60.611962 -61.859206 -62.960217 -63.747433 -63.802948 D8 56.635993 55.488860 54.510636 53.863842 53.963485 D9 -178.159563 -178.994973 -179.493772 -179.631288 -179.099558 D10 61.036946 60.160351 59.622216 59.455128 59.978634 D11 -57.285254 -58.188526 -58.765902 -58.988299 -58.547039 D12 179.927697 179.729273 179.551115 179.425270 179.391878 D13 57.796811 57.594976 57.412701 57.277723 57.228853 D14 -57.834204 -58.026519 -58.203180 -58.333289 -58.375992 D15 -59.761870 -59.818611 -59.854913 -59.848521 -59.770729 D16 178.107243 178.047092 178.006673 178.003932 178.066246 D17 62.476229 62.425598 62.390792 62.392920 62.461401 D18 60.072615 59.950995 59.856532 59.820037 59.870177 D19 -62.058271 -62.183302 -62.281882 -62.327511 -62.292848 D20 -177.689286 -177.804797 -177.897763 -177.938523 -177.897693 D21 179.976491 179.976999 179.974171 179.973276 179.974811 D22 -57.931569 -57.926736 -57.926834 -57.924456 -57.921729 D23 57.967571 57.969292 57.969416 57.970762 57.972116 D24 -59.918370 -59.918313 -59.921098 -59.921573 -59.920353 D25 62.173570 62.177953 62.177897 62.180695 62.183108 D26 178.072711 178.073981 178.074147 178.075913 178.076953 D27 59.892035 59.892759 59.889137 59.888285 59.888762 D28 -178.016025 -178.010976 -178.011868 -178.009447 -178.007778 D29 -62.116885 -62.114948 -62.115618 -62.114229 -62.113933 D30 -179.872084 -179.863282 -179.863968 -179.863028 -179.866950 D31 -58.707470 -58.696840 -58.694732 -58.684289 -58.672610 D32 58.682264 58.697193 58.701707 58.714551 58.728596 D33 58.104982 58.112437 58.109653 58.109085 58.105417 D34 179.269596 179.278879 179.278889 179.287824 179.299758 D35 -63.340670 -63.327088 -63.324671 -63.313336 -63.299037 D36 -57.877110 -57.873122 -57.877628 -57.881764 -57.889828 D37 63.287503 63.293320 63.291608 63.296975 63.304513 D38 -179.322763 -179.312647 -179.311953 -179.304185 -179.294282 31 32 33 34 35 Eigenvalues -- -0.314157 -0.314401 -0.314770 -0.315261 -0.315839 R1 1.203807 1.203972 1.204178 1.204414 1.204648 R2 1.378468 1.377270 1.375792 1.374178 1.372648 R3 1.513464 1.513995 1.514708 1.515498 1.516107 R4 1.437319 1.437653 1.438037 1.438254 1.438340 R5 1.521803 1.521875 1.521901 1.521902 1.521921 R6 1.100400 1.100180 1.100042 1.099935 1.099794 R7 1.098777 1.098750 1.098723 1.098700 1.098665 R8 1.532169 1.532171 1.532164 1.532159 1.532154 R9 1.095607 1.095605 1.095602 1.095598 1.095592 R10 1.096671 1.096661 1.096652 1.096644 1.096637 R11 1.096549 1.096542 1.096537 1.096533 1.096531 R12 1.534260 1.534251 1.534247 1.534254 1.534250 R13 1.099312 1.099309 1.099307 1.099304 1.099305 R14 1.099056 1.099091 1.099125 1.099146 1.099162 R15 1.097214 1.097157 1.097124 1.097113 1.097113 R16 1.097888 1.097884 1.097876 1.097861 1.097848 R17 1.090814 1.090732 1.090726 1.090798 1.090848 R18 1.096146 1.095803 1.095280 1.094858 1.094689 R19 1.095188 1.095510 1.096031 1.096412 1.096558 A1 120.923630 120.730236 120.578599 120.462476 120.341626 A2 124.496598 124.398502 124.285563 124.137618 124.004330 A3 114.445809 114.783430 115.097653 115.386997 115.649326 A4 117.780458 118.075702 118.210450 118.296487 118.447477 A5 108.013851 107.928955 107.865993 107.826193 107.795297 A6 110.468604 110.532529 110.545730 110.555081 110.571660 A7 109.136870 109.175690 109.208927 109.211684 109.213236 A8 110.450569 110.418022 110.413187 110.427960 110.438946 A9 110.735424 110.690574 110.665306 110.668154 110.673530 A10 108.034977 108.095807 108.142799 108.152986 108.149697 A11 111.261390 111.261382 111.261335 111.260790 111.259443 A12 111.170850 111.166959 111.163610 111.162427 111.161953 A13 111.137820 111.138419 111.138741 111.138492 111.139260 A14 107.754018 107.755578 107.757224 107.758195 107.758684 A15 107.757851 107.759516 107.760931 107.761886 107.762341 A16 107.585088 107.585359 107.585556 107.585726 107.585902 A17 112.718328 112.712466 112.707923 112.705952 112.704728 A18 109.388696 109.389341 109.390365 109.392583 109.393734 A19 109.390994 109.386767 109.382875 109.380503 109.379986 A20 109.524534 109.525814 109.526787 109.526703 109.526889 A21 109.444710 109.452326 109.459271 109.462127 109.463780 A22 106.161060 106.162012 106.161754 106.161190 106.159936 A23 112.590423 112.596474 112.601690 112.603295 112.601385 A24 108.464019 108.474583 108.483184 108.491087 108.503827 A25 108.625071 108.594357 108.571916 108.563442 108.558659 A26 110.174332 110.198189 110.217219 110.222665 110.221754 A27 110.102822 110.096689 110.092708 110.092327 110.093533 A28 106.689614 106.684943 106.677446 106.670807 106.664288 A29 109.977840 109.801173 109.596853 109.390603 109.207550 A30 109.037820 109.416206 109.988199 110.503628 110.831015 A31 111.452193 111.261850 110.877562 110.573513 110.457459 A32 109.646931 109.863203 110.123404 110.260895 110.273918 A33 109.637161 109.352721 108.966025 108.635871 108.463513 A34 107.030754 107.103276 107.256123 107.441293 107.567788 D1 108.000029 111.600043 115.200044 118.800041 122.400051 D2 -76.024151 -71.661677 -66.953234 -62.453859 -58.358938 D3 -6.913833 -2.410283 4.117426 9.707690 12.788587 D4 113.344091 118.240918 125.322570 131.279823 134.467088 D5 -128.719831 -123.610604 -116.215580 -109.893372 -106.414421 D6 177.275152 -179.012208 -173.638840 -168.986486 -166.421262 D7 -62.466925 -58.361007 -52.433696 -47.414353 -44.742761 D8 55.469154 59.787470 66.028153 71.412453 74.375730 D9 -177.644679 -174.948721 -172.884229 -172.646003 -173.001257 D10 61.454854 64.205692 66.307795 66.547352 66.188156 D11 -57.185734 -54.571762 -52.555844 -52.336152 -52.702305 D12 179.469549 179.697888 179.834454 179.783612 179.685418 D13 57.279293 57.466017 57.568991 57.504627 57.399882 D14 -58.317624 -58.114687 -57.995514 -58.051741 -58.153025 D15 -59.618744 -59.385031 -59.274692 -59.330196 -59.420905 D16 178.190999 178.383098 178.459845 178.390820 178.293558 D17 62.594083 62.802393 62.895339 62.834452 62.740652 D18 60.016690 60.276378 60.425960 60.394555 60.310316 D19 -62.173567 -61.955492 -61.839504 -61.884429 -61.975220 D20 -177.770483 -177.536197 -177.404009 -177.440797 -177.528127 D21 179.973289 179.974096 179.972997 179.972077 179.967702 D22 -57.922962 -57.924034 -57.926236 -57.927015 -57.931158 D23 57.969942 57.968000 57.963877 57.962334 57.957043 D24 -59.922060 -59.921905 -59.923210 -59.924064 -59.929046 D25 62.181689 62.179965 62.177558 62.176845 62.172094 D26 178.074594 178.071999 178.067670 178.066193 178.060295 D27 59.886046 59.884345 59.881269 59.879675 59.875111 D28 -178.010205 -178.013784 -178.017963 -178.019416 -178.023749 D29 -62.117300 -62.121751 -62.127851 -62.130068 -62.135548 D30 -179.890094 -179.916892 -179.938951 -179.948404 -179.965772 D31 -58.670511 -58.662728 -58.656686 -58.651043 -58.654044 D32 58.734941 58.747686 58.753616 58.754184 58.743381 D33 58.082758 58.058206 58.037229 58.026339 58.008196 D34 179.302340 179.312371 179.319494 179.323700 179.319925 D35 -63.292207 -63.277216 -63.270203 -63.271073 -63.282651 D36 -57.917064 -57.947801 -57.972958 -57.984740 -58.002418 D37 63.302518 63.306364 63.309307 63.312621 63.309311 D38 -179.292029 -179.283223 -179.280390 -179.282152 -179.293264 36 37 38 39 40 Eigenvalues -- -0.316471 -0.317131 -0.317800 -0.318463 -0.319108 R1 1.204872 1.205095 1.205312 1.205529 1.205735 R2 1.371248 1.369951 1.368751 1.367631 1.366611 R3 1.516500 1.516742 1.516912 1.517042 1.517159 R4 1.438394 1.438441 1.438451 1.438425 1.438362 R5 1.521955 1.522007 1.522062 1.522119 1.522181 R6 1.099623 1.099448 1.099271 1.099099 1.098932 R7 1.098624 1.098570 1.098520 1.098467 1.098422 R8 1.532137 1.532150 1.532142 1.532141 1.532128 R9 1.095588 1.095582 1.095578 1.095574 1.095571 R10 1.096631 1.096623 1.096617 1.096610 1.096604 R11 1.096530 1.096526 1.096525 1.096524 1.096523 R12 1.534257 1.534249 1.534251 1.534248 1.534257 R13 1.099306 1.099307 1.099308 1.099308 1.099309 R14 1.099177 1.099191 1.099205 1.099218 1.099230 R15 1.097111 1.097114 1.097118 1.097127 1.097140 R16 1.097832 1.097815 1.097795 1.097773 1.097748 R17 1.090840 1.090776 1.090702 1.090617 1.090531 R18 1.094689 1.094783 1.094905 1.095045 1.095178 R19 1.096577 1.096550 1.096491 1.096411 1.096321 A1 120.207982 120.068719 119.924040 119.777359 119.634305 A2 123.906989 123.836643 123.781342 123.734144 123.687724 A3 115.882774 116.093163 116.293248 116.486926 116.675979 A4 118.675563 118.942878 119.233183 119.537183 119.838112 A5 107.760984 107.723851 107.687029 107.653723 107.625711 A6 110.590173 110.604791 110.612900 110.614347 110.612219 A7 109.228912 109.256830 109.292715 109.333328 109.374553 A8 110.446294 110.449876 110.454467 110.458777 110.463154 A9 110.674933 110.672901 110.670529 110.666512 110.659880 A10 108.141668 108.135446 108.126852 108.118572 108.110436 A11 111.258641 111.257064 111.256635 111.255688 111.255422 A12 111.161559 111.160221 111.159676 111.159085 111.158463 A13 111.139784 111.139983 111.140382 111.140765 111.141159 A14 107.758919 107.760007 107.760273 107.760774 107.760813 A15 107.762779 107.764080 107.764519 107.765050 107.765351 A16 107.585944 107.586438 107.586343 107.586538 107.586722 A17 112.704020 112.703247 112.702433 112.702128 112.702069 A18 109.395166 109.394927 109.395403 109.395214 109.395342 A19 109.379525 109.377583 109.377176 109.376961 109.376750 A20 109.526125 109.526977 109.526907 109.526829 109.525493 A21 109.465358 109.468712 109.470539 109.472316 109.474554 A22 106.158837 106.157547 106.156523 106.155486 106.154682 A23 112.597932 112.594763 112.592070 112.588378 112.584012 A24 108.516082 108.529548 108.540113 108.551128 108.559063 A25 108.556213 108.554502 108.554328 108.555364 108.559575 A26 110.220771 110.219721 110.217904 110.214904 110.211782 A27 110.094321 110.094112 110.094779 110.095911 110.096838 A28 106.658080 106.650659 106.644023 106.637536 106.632057 A29 109.057608 108.938990 108.829932 108.729484 108.633917 A30 111.008729 111.102484 111.148942 111.167363 111.173710 A31 110.462095 110.516001 110.608805 110.721302 110.839616 A32 110.233652 110.177217 110.111912 110.039948 109.964772 A33 108.415192 108.434025 108.483198 108.550052 108.624241 A34 107.622237 107.631314 107.619151 107.596273 107.570609 D1 126.000014 129.600015 133.200065 136.800016 140.400016 D2 -54.525189 -50.824932 -47.209799 -43.639059 -40.094455 D3 13.817437 13.702369 12.974847 11.906354 10.693011 D4 135.460554 135.256383 134.404759 133.191958 131.826262 D5 -105.236065 -105.333245 -106.109130 -107.264575 -108.580215 D6 -165.635679 -165.854883 -166.597772 -167.635385 -168.790455 D7 -43.992562 -44.300869 -45.167860 -46.349782 -47.657204 D8 75.310820 75.109504 74.318251 73.193686 71.936319 D9 -173.198666 -173.221358 -173.242101 -173.358940 -173.664030 D10 65.992260 65.979796 65.971730 65.869661 65.578049 D11 -52.909291 -52.940345 -52.965128 -53.083226 -53.389269 D12 179.625744 179.592828 179.574477 179.559600 179.550571 D13 57.335103 57.296126 57.274416 57.258023 57.250247 D14 -58.215692 -58.252160 -58.271561 -58.286705 -58.294474 D15 -59.475048 -59.511204 -59.539949 -59.571316 -59.597845 D16 178.234311 178.192094 178.159989 178.127106 178.101831 D17 62.683516 62.643808 62.614013 62.582379 62.557109 D18 60.251814 60.208899 60.170869 60.129367 60.091240 D19 -62.038827 -62.087803 -62.129192 -62.172211 -62.209084 D20 -177.589622 -177.636089 -177.675168 -177.716938 -177.753805 D21 179.963891 179.959242 179.953479 179.949244 179.949537 D22 -57.935404 -57.939658 -57.945722 -57.950398 -57.951763 D23 57.952023 57.944996 57.937742 57.931594 57.929219 D24 -59.933364 -59.938598 -59.944680 -59.949316 -59.949572 D25 62.167341 62.162502 62.156119 62.151042 62.149129 D26 178.054768 178.047156 178.039582 178.033034 178.030110 D27 59.870932 59.865562 59.859264 59.854735 59.854559 D28 -178.028362 -178.033338 -178.039937 -178.044907 -178.046740 D29 -62.140935 -62.148684 -62.156474 -62.162915 -62.165759 D30 -179.979326 -179.990159 -180.000279 179.994132 179.995274 D31 -58.654958 -58.651452 -58.651171 -58.647310 -58.641210 D32 58.734750 58.728411 58.719875 58.714672 58.712742 D33 57.993839 57.983228 57.973103 57.968018 57.969992 D34 179.318207 179.321934 179.322210 179.326577 179.333508 D35 -63.292085 -63.298202 -63.306743 -63.311442 -63.312540 D36 -58.015914 -58.027360 -58.037249 -58.042051 -58.039622 D37 63.308453 63.311347 63.311859 63.316508 63.323894 D38 -179.301838 -179.308790 -179.317095 -179.321510 -179.322153 41 42 43 44 45 Eigenvalues -- -0.319722 -0.320297 -0.320825 -0.321300 -0.321716 R1 1.205938 1.206127 1.206305 1.206468 1.206615 R2 1.365660 1.364817 1.364059 1.363393 1.362816 R3 1.517263 1.517350 1.517425 1.517487 1.517537 R4 1.438254 1.438139 1.438002 1.437860 1.437717 R5 1.522244 1.522305 1.522365 1.522425 1.522483 R6 1.098770 1.098620 1.098478 1.098346 1.098227 R7 1.098377 1.098339 1.098306 1.098279 1.098255 R8 1.532128 1.532124 1.532122 1.532119 1.532116 R9 1.095568 1.095565 1.095562 1.095560 1.095557 R10 1.096598 1.096591 1.096585 1.096580 1.096574 R11 1.096522 1.096522 1.096522 1.096523 1.096524 R12 1.534255 1.534256 1.534256 1.534254 1.534252 R13 1.099311 1.099312 1.099313 1.099314 1.099315 R14 1.099240 1.099250 1.099258 1.099265 1.099271 R15 1.097156 1.097174 1.097194 1.097216 1.097238 R16 1.097722 1.097696 1.097669 1.097642 1.097613 R17 1.090447 1.090366 1.090294 1.090230 1.090176 R18 1.095308 1.095431 1.095540 1.095636 1.095716 R19 1.096221 1.096114 1.096008 1.095907 1.095815 A1 119.491494 119.357495 119.229821 119.112475 119.006039 A2 123.643778 123.600235 123.557017 123.514044 123.472384 A3 116.862142 117.039038 117.209316 117.369145 117.517028 A4 120.143846 120.432370 120.709054 120.967018 121.202742 A5 107.601290 107.580239 107.561609 107.544738 107.529565 A6 110.602952 110.588479 110.569374 110.545638 110.517002 A7 109.418653 109.466026 109.514977 109.566712 109.621618 A8 110.467926 110.472938 110.479016 110.485519 110.492232 A9 110.652583 110.643814 110.634277 110.623642 110.611942 A10 108.103181 108.095688 108.088479 108.081996 108.076368 A11 111.254555 111.253780 111.253181 111.252797 111.252484 A12 111.158248 111.157675 111.157266 111.156822 111.156289 A13 111.141549 111.141763 111.141945 111.142118 111.142332 A14 107.761083 107.761652 107.762147 107.762639 107.763122 A15 107.765639 107.765909 107.766069 107.766142 107.766237 A16 107.586900 107.587267 107.587488 107.587618 107.587711 A17 112.702981 112.703769 112.704364 112.704563 112.704534 A18 109.395323 109.394713 109.394316 109.393865 109.393311 A19 109.377022 109.377022 109.377400 109.378051 109.378860 A20 109.523389 109.522067 109.520361 109.518877 109.517475 A21 109.476623 109.478671 109.480672 109.482574 109.484519 A22 106.153421 106.152408 106.151445 106.150564 106.149748 A23 112.578564 112.573798 112.569704 112.566818 112.564652 A24 108.569423 108.577028 108.583861 108.589269 108.593651 A25 108.563341 108.568158 108.573207 108.578026 108.582455 A26 110.207229 110.202181 110.196304 110.189735 110.182772 A27 110.098308 110.100857 110.103693 110.107246 110.111442 A28 106.626664 106.621671 106.617074 106.612834 106.609007 A29 108.542886 108.459351 108.381090 108.309395 108.244610 A30 111.173470 111.164665 111.154372 111.143617 111.137179 A31 110.958793 111.078897 111.195199 111.305491 111.404023 A32 109.885879 109.805372 109.722358 109.638677 109.555661 A33 108.702825 108.783550 108.862785 108.939585 109.011773 A34 107.545170 107.518988 107.496254 107.475965 107.459580 D1 144.000016 147.600016 151.200017 154.800017 158.400017 D2 -36.563748 -33.030358 -29.487914 -25.930614 -22.348756 D3 9.395464 8.019495 6.642371 5.271503 3.961650 D4 130.371014 128.835355 127.298407 125.771293 124.313486 D5 -109.988677 -111.483372 -112.978395 -114.464696 -115.881610 D6 -170.015085 -171.320872 -172.637228 -173.962885 -175.253295 D7 -49.039534 -50.505012 -51.981192 -53.463095 -54.901458 D8 70.600774 69.176261 67.742006 66.300916 64.903445 D9 -174.130288 -174.691622 -175.387903 -176.182153 -177.044825 D10 65.126755 64.581043 63.900282 63.122641 62.278121 D11 -53.853527 -54.410778 -55.101571 -55.889023 -56.743357 D12 179.542933 179.546718 179.548468 179.551063 179.556698 D13 57.244683 57.252663 57.259759 57.268785 57.281596 D14 -58.301189 -58.293929 -58.287733 -58.279149 -58.266513 D15 -59.629214 -59.653257 -59.682837 -59.715864 -59.750638 D16 178.072537 178.052688 178.028454 178.001857 177.974260 D17 62.526664 62.506097 62.480962 62.453923 62.426151 D18 60.049200 60.013397 59.972605 59.928840 59.883842 D19 -62.249050 -62.280659 -62.316104 -62.353439 -62.391260 D20 -177.794922 -177.827250 -177.863596 -177.901373 -177.939369 D21 179.953091 179.958005 179.963150 179.967126 179.969764 D22 -57.950293 -57.946971 -57.943888 -57.941997 -57.941568 D23 57.929318 57.931082 57.932998 57.933945 57.933538 D24 -59.946404 -59.941677 -59.936584 -59.932542 -59.929863 D25 62.150212 62.153346 62.156377 62.158335 62.158806 D26 178.029823 178.031399 178.033264 178.034277 178.033912 D27 59.858069 59.863019 59.868241 59.872267 59.874849 D28 -178.045315 -178.041957 -178.038798 -178.036856 -178.036482 D29 -62.165703 -62.163905 -62.161911 -62.160915 -62.161376 D30 180.000574 -179.991624 -179.985207 -179.981855 -179.982435 D31 -58.629605 -58.618913 -58.610724 -58.607090 -58.608489 D32 58.715891 58.718969 58.719705 58.716338 58.708593 D33 57.976200 57.985193 57.992935 57.997790 57.998941 D34 179.346022 179.357904 179.367418 179.372554 179.372887 D35 -63.308483 -63.304214 -63.302153 -63.304018 -63.310031 D36 -58.031879 -58.022079 -58.013347 -58.007670 -58.005846 D37 63.337943 63.350631 63.361136 63.367095 63.368099 D38 -179.316562 -179.311486 -179.308435 -179.309477 -179.314819 46 47 48 49 50 Eigenvalues -- -0.322071 -0.322360 -0.322583 -0.322741 -0.322833 R1 1.206744 1.206853 1.206935 1.207014 1.207034 R2 1.362329 1.361935 1.361642 1.361415 1.361331 R3 1.517578 1.517611 1.517635 1.517629 1.517647 R4 1.437583 1.437461 1.437369 1.437273 1.437245 R5 1.522537 1.522585 1.522626 1.522659 1.522676 R6 1.098120 1.098031 1.097971 1.097927 1.097959 R7 1.098235 1.098216 1.098192 1.098171 1.098104 R8 1.532114 1.532113 1.532109 1.532117 1.532104 R9 1.095555 1.095554 1.095553 1.095550 1.095552 R10 1.096569 1.096564 1.096560 1.096553 1.096550 R11 1.096526 1.096528 1.096531 1.096533 1.096541 R12 1.534249 1.534247 1.534247 1.534231 1.534245 R13 1.099316 1.099317 1.099317 1.099316 1.099313 R14 1.099276 1.099280 1.099285 1.099291 1.099296 R15 1.097262 1.097286 1.097312 1.097338 1.097373 R16 1.097584 1.097554 1.097520 1.097489 1.097447 R17 1.090133 1.090100 1.090076 1.090061 1.090049 R18 1.095779 1.095823 1.095845 1.095837 1.095788 R19 1.095734 1.095666 1.095619 1.095593 1.095619 A1 118.912563 118.833193 118.772841 118.712434 118.697918 A2 123.433516 123.399222 123.371697 123.352809 123.342113 A3 117.649509 117.763721 117.852550 117.932972 117.959419 A4 121.411310 121.591047 121.731872 121.851716 121.907353 A5 107.516423 107.505200 107.496079 107.486261 107.484738 A6 110.482704 110.441089 110.388292 110.328048 110.236763 A7 109.680387 109.745273 109.820361 109.903155 110.009301 A8 110.499010 110.505659 110.512291 110.517687 110.525113 A9 110.599499 110.586474 110.572816 110.558544 110.545630 A10 108.071154 108.065923 108.060224 108.056775 108.049291 A11 111.252210 111.251915 111.251670 111.250477 111.250500 A12 111.155670 111.154930 111.154240 111.152366 111.152150 A13 111.142725 111.143338 111.144396 111.145071 111.147883 A14 107.763518 107.763855 107.764019 107.765170 107.764615 A15 107.766325 107.766413 107.766272 107.767009 107.765692 A16 107.587757 107.587780 107.587628 107.588279 107.587373 A17 112.704488 112.704531 112.704878 112.704252 112.706817 A18 109.392565 109.391660 109.390736 109.388751 109.388151 A19 109.379923 109.381108 109.382459 109.382869 109.384581 A20 109.516016 109.514300 109.511836 109.510306 109.504918 A21 109.486418 109.488472 109.490757 109.494907 109.497203 A22 106.148995 106.148289 106.147635 106.147227 106.146443 A23 112.562747 112.560792 112.558503 112.556878 112.552176 A24 108.597306 108.600257 108.602401 108.605601 108.604757 A25 108.586384 108.589927 108.593168 108.592796 108.598720 A26 110.175639 110.168536 110.161774 110.156715 110.150171 A27 110.116232 110.121575 110.127328 110.133093 110.139565 A28 106.605716 106.602994 106.601001 106.599100 106.599111 A29 108.187924 108.140258 108.103743 108.077359 108.062588 A30 111.136730 111.146501 111.171191 111.210611 111.296748 A31 111.487282 111.548741 111.580544 111.582651 111.521248 A32 109.475032 109.399740 109.334703 109.278343 109.255721 A33 109.079115 109.140086 109.192634 109.234671 109.255097 A34 107.446384 107.436483 107.428284 107.426747 107.418875 D1 162.000016 165.600015 169.200034 172.800083 176.400002 D2 -18.737649 -15.090483 -11.399659 -7.669640 -3.860536 D3 2.729280 1.621205 0.685238 0.040378 -0.226868 D4 122.945238 121.720003 120.695679 119.988435 119.735709 D5 -117.211024 -118.400883 -119.397437 -120.078426 -120.324123 D6 -176.496959 -177.654241 -178.685327 -179.466426 -179.953306 D7 -56.281001 -57.555444 -58.674887 -59.518368 -59.990729 D8 63.562737 62.323671 61.231997 60.414771 59.949439 D9 -177.951304 -178.836753 -179.593100 179.911148 179.705561 D10 61.391746 60.529621 59.801821 59.340831 59.180455 D11 -57.638959 -58.509558 -59.244660 -59.715841 -59.876613 D12 179.567178 179.589508 179.637214 179.720075 179.836536 D13 57.299808 57.330361 57.386645 57.474743 57.603198 D14 -58.248457 -58.218152 -58.162385 -58.073549 -57.947818 D15 -59.786154 -59.817608 -59.835999 -59.829434 -59.820705 D16 177.946476 177.923244 177.913432 177.925234 177.945958 D17 62.398212 62.374732 62.364402 62.376942 62.394941 D18 59.838183 59.796108 59.766093 59.762649 59.758521 D19 -62.429187 -62.463039 -62.484476 -62.482683 -62.474817 D20 -177.977451 -178.011552 -178.033506 -178.030975 -178.025834 D21 179.970622 179.970779 179.972789 179.976272 179.985737 D22 -57.943138 -57.945793 -57.947357 -57.947672 -57.943786 D23 57.931243 57.927899 57.925790 57.924101 57.927671 D24 -59.929105 -59.929217 -59.927630 -59.924755 -59.916122 D25 62.157135 62.154211 62.152224 62.151300 62.154355 D26 178.031516 178.027903 178.025371 178.023073 178.025813 D27 59.875516 59.875347 59.876988 59.879885 59.889107 D28 -178.038245 -178.041225 -178.043158 -178.044059 -178.040416 D29 -62.163863 -62.167533 -62.170011 -62.172286 -62.168959 D30 -179.988749 -179.998334 179.994013 179.980794 179.986185 D31 -58.616495 -58.628684 -58.639961 -58.653786 -58.657333 D32 58.695153 58.678577 58.664257 58.648533 58.644958 D33 57.994655 57.987427 57.982480 57.973321 57.981588 D34 179.366909 179.357077 179.348506 179.338741 179.338071 D35 -63.321443 -63.335662 -63.347275 -63.358940 -63.359639 D36 -58.009476 -58.016048 -58.020107 -58.030262 -58.019299 D37 63.362778 63.353601 63.345919 63.335159 63.337183 D38 -179.325574 -179.339137 -179.349863 -179.362522 -179.360526 51 52 53 54 55 Eigenvalues -- -0.322864 -0.322833 -0.322740 -0.322583 -0.322359 R1 1.207051 1.207034 1.206997 1.206934 1.206849 R2 1.361298 1.361333 1.361448 1.361656 1.361949 R3 1.517634 1.517652 1.517644 1.517634 1.517612 R4 1.437226 1.437249 1.437300 1.437373 1.437470 R5 1.522684 1.522674 1.522653 1.522621 1.522582 R6 1.098025 1.098095 1.098151 1.098193 1.098219 R7 1.098026 1.097969 1.097953 1.097976 1.098036 R8 1.532102 1.532105 1.532104 1.532107 1.532109 R9 1.095552 1.095552 1.095553 1.095553 1.095554 R10 1.096545 1.096539 1.096536 1.096533 1.096531 R11 1.096547 1.096553 1.096558 1.096562 1.096566 R12 1.534246 1.534243 1.534245 1.534246 1.534246 R13 1.099307 1.099300 1.099292 1.099285 1.099279 R14 1.099303 1.099310 1.099314 1.099317 1.099318 R15 1.097408 1.097447 1.097484 1.097521 1.097554 R16 1.097405 1.097370 1.097339 1.097308 1.097283 R17 1.090048 1.090048 1.090056 1.090072 1.090097 R18 1.095695 1.095623 1.095598 1.095609 1.095660 R19 1.095699 1.095773 1.095826 1.095840 1.095822 A1 118.684787 118.696322 118.726093 118.771953 118.834595 A2 123.339627 123.344016 123.354318 123.375182 123.401651 A3 117.975586 117.959137 117.917911 117.849955 117.759892 A4 121.932020 121.903337 121.836508 121.728521 121.585438 A5 107.483173 107.487194 107.493246 107.499836 107.508738 A6 110.126630 110.012080 109.908074 109.820246 109.743947 A7 110.127263 110.233264 110.319999 110.389648 110.442452 A8 110.532783 110.542751 110.556043 110.570552 110.585780 A9 110.534213 110.526842 110.519766 110.511637 110.504209 A10 108.046933 108.048691 108.053332 108.058157 108.064494 A11 111.250347 111.249745 111.250129 111.250499 111.251086 A12 111.150733 111.149064 111.147896 111.146887 111.145905 A13 111.150513 111.152351 111.153384 111.153908 111.154142 A14 107.764722 107.765345 107.765443 107.765629 107.765844 A15 107.764806 107.764353 107.763843 107.763557 107.763359 A16 107.587030 107.587321 107.587469 107.587689 107.587842 A17 112.707928 112.709165 112.708716 112.708324 112.707421 A18 109.386756 109.384709 109.383714 109.382787 109.381904 A19 109.385423 109.386376 109.387503 109.388437 109.389506 A20 109.500652 109.496844 109.493274 109.490320 109.488187 A21 109.501109 109.504771 109.508133 109.511055 109.513340 A22 106.146162 106.146084 106.146671 106.147140 106.147798 A23 112.549856 112.549428 112.551581 112.553797 112.557222 A24 108.603699 108.602336 108.599329 108.595570 108.591249 A25 108.601090 108.602216 108.602130 108.602010 108.600465 A26 110.145324 110.140033 110.134154 110.128358 110.122248 A27 110.145234 110.151120 110.156818 110.162889 110.169499 A28 106.599446 106.599534 106.600560 106.601848 106.603623 A29 108.058798 108.063109 108.078896 108.105498 108.142067 A30 111.416640 111.514248 111.569201 111.577771 111.545129 A31 111.411800 111.301286 111.219996 111.168593 111.144915 A32 109.253354 109.252536 109.232491 109.195271 109.142385 A33 109.252747 109.259750 109.287006 109.335481 109.400669 A34 107.416816 107.419428 107.423048 107.428611 107.436761 D1 -179.999977 -176.399978 -172.800004 -169.200022 -165.600044 D2 0.004042 3.854789 7.655240 11.399474 15.090318 D3 0.037043 0.179094 -0.068455 -0.686606 -1.619630 D4 120.066485 120.269287 120.040490 119.398778 118.404272 D5 -119.988731 -119.791499 -120.033775 -120.697557 -121.719766 D6 -179.967177 179.911582 179.453605 178.684136 177.655950 D7 -59.937734 -59.998225 -60.437450 -61.230480 -62.320149 D8 60.007049 59.940989 59.488285 58.673184 57.555813 D9 -179.975847 -179.797674 -179.946548 179.574914 178.853062 D10 59.554797 59.784887 59.676405 59.227015 58.525344 D11 -59.504388 -59.271001 -59.374104 -59.817684 -60.512084 D12 -179.998436 -179.843641 -179.718554 -179.631253 -179.577246 D13 57.776648 57.939390 58.072624 58.168454 58.230985 D14 -57.775466 -57.612701 -57.479029 -57.382651 -57.319089 D15 -59.786175 -59.762408 -59.752308 -59.759276 -59.783688 D16 177.988908 178.020623 178.038870 178.040431 178.024542 D17 62.436794 62.468532 62.487217 62.489326 62.474469 D18 59.787701 59.815329 59.835213 59.838360 59.826864 D19 -62.437216 -62.401639 -62.373609 -62.361933 -62.364906 D20 -177.989330 -177.953731 -177.925262 -177.913038 -177.914979 D21 179.997376 -179.991735 -179.982111 -179.974425 -179.971329 D22 -57.937844 -57.932447 -57.928400 -57.925418 -57.926289 D23 57.932965 57.937654 57.942479 57.946029 57.946051 D24 -59.905406 -59.895256 -59.886038 -59.878546 -59.875446 D25 62.159374 62.164032 62.167672 62.170461 62.169594 D26 178.030183 178.034132 178.038551 178.041908 178.041934 D27 59.900199 59.910829 59.920144 59.927591 59.930385 D28 -178.035021 -178.029883 -178.026146 -178.023402 -178.024576 D29 -62.164212 -62.159782 -62.155266 -62.151956 -62.152235 D30 179.989939 179.993454 -179.996180 -179.985401 -179.979298 D31 -58.659958 -58.662234 -58.658419 -58.655050 -58.656474 D32 58.643238 58.641427 58.646388 58.651497 58.652542 D33 57.989422 57.997437 58.011931 58.026273 58.035642 D34 179.339526 179.341749 179.349693 179.356625 179.358466 D35 -63.357279 -63.354589 -63.345500 -63.336829 -63.332518 D36 -58.010923 -58.002731 -57.988825 -57.975028 -57.966537 D37 63.339180 63.341581 63.348937 63.355323 63.356287 D38 -179.357624 -179.354757 -179.346257 -179.338130 -179.334697 56 57 58 59 60 Eigenvalues -- -0.322070 -0.321717 -0.321301 -0.320826 -0.320298 R1 1.206741 1.206615 1.206469 1.206305 1.206125 R2 1.362340 1.362817 1.363391 1.364060 1.364824 R3 1.517577 1.517535 1.517480 1.517416 1.517340 R4 1.437587 1.437716 1.437858 1.438001 1.438139 R5 1.522534 1.522482 1.522425 1.522364 1.522301 R6 1.098243 1.098260 1.098284 1.098310 1.098340 R7 1.098121 1.098226 1.098346 1.098479 1.098624 R8 1.532111 1.532114 1.532118 1.532121 1.532123 R9 1.095555 1.095557 1.095559 1.095561 1.095564 R10 1.096529 1.096527 1.096525 1.096524 1.096523 R11 1.096571 1.096575 1.096579 1.096584 1.096590 R12 1.534247 1.534248 1.534249 1.534251 1.534255 R13 1.099274 1.099269 1.099263 1.099258 1.099252 R14 1.099318 1.099317 1.099316 1.099315 1.099313 R15 1.097586 1.097617 1.097646 1.097674 1.097700 R16 1.097258 1.097235 1.097212 1.097192 1.097172 R17 1.090131 1.090178 1.090233 1.090296 1.090365 R18 1.095731 1.095817 1.095916 1.096019 1.096126 R19 1.095777 1.095714 1.095632 1.095535 1.095424 A1 118.913434 119.006022 119.111487 119.229362 119.357517 A2 123.436010 123.472526 123.514479 123.558197 123.603627 A3 117.646133 117.516855 117.369634 117.208549 117.035650 A4 121.409469 121.203026 120.967217 120.709336 120.432463 A5 107.518406 107.530617 107.544587 107.561439 107.580816 A6 109.677500 109.617844 109.564111 109.513771 109.466907 A7 110.486436 110.521119 110.549254 110.571982 110.589238 A8 110.599907 110.613392 110.625583 110.636041 110.644910 A9 110.496732 110.489447 110.482497 110.476062 110.470522 A10 108.070207 108.076311 108.082236 108.088473 108.094839 A11 111.251658 111.252391 111.252747 111.253309 111.253876 A12 111.145153 111.144259 111.143914 111.143297 111.142618 A13 111.154355 111.154563 111.154856 111.155356 111.156038 A14 107.765939 107.766050 107.766002 107.765888 107.765685 A15 107.763202 107.763045 107.762912 107.762677 107.762408 A16 107.587867 107.587861 107.587718 107.587594 107.587460 A17 112.706477 112.705555 112.704990 112.704452 112.704042 A18 109.381110 109.380040 109.379418 109.378558 109.377726 A19 109.390643 109.391771 109.392740 109.393732 109.394524 A20 109.486155 109.484674 109.482677 109.480965 109.479306 A21 109.515385 109.517179 109.518669 109.520087 109.521382 A22 106.148485 106.149128 106.149938 106.150715 106.151607 A23 112.560586 112.564040 112.566949 112.570031 112.573204 A24 108.586753 108.581959 108.577516 108.572686 108.567607 A25 108.597929 108.594456 108.589928 108.584649 108.578454 A26 110.116709 110.111669 110.107401 110.103732 110.100730 A27 110.176220 110.183123 110.189718 110.196256 110.202593 A28 106.605954 106.608746 106.612385 106.616440 106.621111 A29 108.189959 108.245198 108.309875 108.382204 108.462075 A30 111.483451 111.401663 111.304094 111.193714 111.074567 A31 111.136350 111.138081 111.145231 111.155289 111.165449 A32 109.080925 109.011752 108.937552 108.861225 108.783448 A33 109.475830 109.556061 109.638989 109.723394 109.807867 A34 107.446033 107.460079 107.476924 107.496190 107.517421 D1 -162.000015 -158.400019 -154.800022 -151.200027 -147.600031 D2 18.738538 22.352687 25.936040 29.491902 33.027774 D3 -2.742933 -3.985138 -5.297740 -6.666772 -8.054294 D4 117.198592 115.857046 114.435416 112.951886 111.447562 D5 -122.960943 -124.338393 -125.799212 -127.325375 -128.875501 D6 176.482358 175.225682 173.930945 172.608626 171.288735 D7 -63.576116 -64.932135 -66.335898 -67.772715 -69.209408 D8 56.264348 54.872427 53.429474 51.950023 50.467528 D9 178.011045 177.115716 176.239786 175.418479 174.673869 D10 57.698679 56.814036 55.945898 55.130812 54.390855 D11 -61.331353 -62.207545 -63.066656 -63.871878 -64.600936 D12 -179.543215 -179.526856 -179.521198 -179.523606 -179.534716 D13 58.272979 58.296820 58.309092 58.312696 58.306868 D14 -57.276096 -57.251146 -57.238390 -57.234188 -57.239526 D15 -59.816275 -59.857101 -59.901105 -59.948294 -59.999338 D16 177.999918 177.966575 177.929184 177.888008 177.842247 D17 62.450843 62.418610 62.381703 62.341124 62.295852 D18 59.805676 59.776446 59.743197 59.706369 59.665401 D19 -62.378131 -62.399878 -62.426514 -62.457329 -62.493014 D20 -177.927206 -177.947844 -177.973995 -178.004213 -178.039409 D21 -179.969386 -179.969541 -179.968342 -179.967923 -179.967876 D22 -57.928150 -57.931584 -57.933765 -57.936512 -57.939455 D23 57.945207 57.942576 57.941562 57.939822 57.937927 D24 -59.873504 -59.873627 -59.872482 -59.872246 -59.872532 D25 62.167732 62.164330 62.162095 62.159166 62.155890 D26 178.041089 178.038490 178.037422 178.035499 178.033271 D27 59.931998 59.931409 59.932339 59.932340 59.931888 D28 -178.026765 -178.030634 -178.033083 -178.036248 -178.039691 D29 -62.153409 -62.156474 -62.157757 -62.159914 -62.162310 D30 -179.976248 -179.977436 -179.977721 -179.981288 -179.987531 D31 -58.660812 -58.669355 -58.676369 -58.686615 -58.699324 D32 58.651765 58.647756 58.646592 58.643031 58.638044 D33 58.041800 58.043662 58.045983 58.045104 58.041386 D34 179.357236 179.351743 179.347336 179.339776 179.329594 D35 -63.330188 -63.331146 -63.329703 -63.330577 -63.333038 D36 -57.961211 -57.960300 -57.958665 -57.960312 -57.964895 D37 63.354225 63.347782 63.342688 63.334361 63.323312 D38 -179.333199 -179.335108 -179.334351 -179.335993 -179.339320 61 62 63 64 65 Eigenvalues -- -0.319723 -0.319108 -0.318463 -0.317799 -0.317130 R1 1.205934 1.205732 1.205525 1.205312 1.205096 R2 1.365675 1.366619 1.367642 1.368749 1.369938 R3 1.517254 1.517155 1.517048 1.516923 1.516762 R4 1.438262 1.438363 1.438427 1.438453 1.438443 R5 1.522239 1.522178 1.522118 1.522059 1.522003 R6 1.098376 1.098423 1.098470 1.098518 1.098567 R7 1.098776 1.098936 1.099101 1.099272 1.099448 R8 1.532125 1.532130 1.532135 1.532141 1.532147 R9 1.095568 1.095571 1.095575 1.095579 1.095583 R10 1.096522 1.096522 1.096523 1.096524 1.096526 R11 1.096596 1.096602 1.096608 1.096614 1.096621 R12 1.534257 1.534256 1.534255 1.534254 1.534253 R13 1.099244 1.099234 1.099222 1.099209 1.099194 R14 1.099311 1.099309 1.099308 1.099306 1.099306 R15 1.097726 1.097751 1.097775 1.097798 1.097819 R16 1.097155 1.097139 1.097126 1.097118 1.097113 R17 1.090442 1.090528 1.090617 1.090705 1.090785 R18 1.096229 1.096329 1.096419 1.096496 1.096553 R19 1.095304 1.095172 1.095032 1.094892 1.094768 A1 119.493712 119.634449 119.778782 119.924827 120.070229 A2 123.647316 123.692641 123.735302 123.780847 123.833377 A3 116.856428 116.670939 116.484379 116.293004 116.094945 A4 120.140487 119.834839 119.530232 119.229511 118.939035 A5 107.602951 107.628056 107.656130 107.687564 107.722337 A6 109.421342 109.376158 109.332641 109.291498 109.253756 A7 110.602042 110.610888 110.614860 110.612947 110.605144 A8 110.652828 110.659630 110.665601 110.671061 110.675755 A9 110.465588 110.461718 110.458255 110.455252 110.452140 A10 108.101886 108.109524 108.117765 108.126158 108.134544 A11 111.254457 111.254987 111.255871 111.256815 111.257720 A12 111.141926 111.141357 111.140636 111.139933 111.139345 A13 111.156881 111.157875 111.158907 111.159944 111.160982 A14 107.765419 107.765060 107.764569 107.764003 107.763358 A15 107.762063 107.761645 107.761113 107.760496 107.759813 A16 107.587294 107.587058 107.586811 107.586637 107.586528 A17 112.703632 112.703220 112.702646 112.702238 112.702334 A18 109.376952 109.376433 109.376063 109.375955 109.376234 A19 109.395273 109.395976 109.396486 109.396658 109.396378 A20 109.477707 109.475743 109.473703 109.471495 109.469101 A21 109.522505 109.523602 109.524943 109.526265 109.527291 A22 106.152603 106.153794 106.155037 106.156371 106.157720 A23 112.576792 112.581095 112.586296 112.591766 112.596702 A24 108.562607 108.558340 108.554763 108.552515 108.552120 A25 108.571294 108.562495 108.552560 108.541448 108.529464 A26 110.098281 110.096534 110.095573 110.095248 110.095350 A27 110.208384 110.213142 110.216308 110.218127 110.218856 A28 106.626238 106.631874 106.637845 106.644118 106.650676 A29 108.547134 108.636872 108.729718 108.828391 108.935544 A30 110.953778 110.832611 110.712235 110.600723 110.510136 A31 111.171778 111.174488 111.173727 111.158223 111.112502 A32 108.704984 108.625849 108.547758 108.477557 108.425597 A33 109.889437 109.967130 110.042651 110.114361 110.178926 A34 107.541998 107.569930 107.598162 107.622375 107.636962 D1 -144.000031 -140.400030 -136.800036 -133.200036 -129.600034 D2 36.559022 40.091784 43.634042 47.202474 50.821154 D3 -9.406434 -10.716807 -11.982374 -13.088032 -13.838761 D4 109.980013 108.556037 107.180455 105.983237 105.180880 D5 -130.388119 -131.855417 -133.275520 -134.525880 -135.399029 D6 170.009029 168.769406 167.564580 166.492262 165.722430 D7 -70.604524 -71.957750 -73.272591 -74.436470 -75.257929 D8 49.027344 47.630796 46.271435 45.054413 44.162162 D9 174.069514 173.650499 173.398717 173.291230 173.288282 D10 53.789930 53.373729 53.123070 53.013997 53.006490 D11 -65.189884 -65.592657 -65.828708 -65.921278 -65.910843 D12 -179.551263 -179.566284 -179.575470 -179.582070 -179.591939 D13 58.294575 58.281933 58.273056 58.264847 58.251879 D14 -57.251400 -57.263742 -57.272478 -57.280987 -57.295115 D15 -60.053104 -60.103711 -60.145124 -60.179306 -60.211023 D16 177.792734 177.744506 177.703402 177.667611 177.632795 D17 62.246759 62.198830 62.157868 62.121777 62.085802 D18 59.622341 59.583146 59.553626 59.531497 59.511261 D19 -62.531820 -62.568637 -62.597848 -62.621586 -62.644921 D20 -178.077795 -178.114312 -178.143382 -178.167420 -178.191915 D21 -179.968206 -179.967341 -179.964353 -179.959541 -179.954166 D22 -57.942658 -57.944951 -57.945222 -57.943583 -57.941004 D23 57.935903 57.935142 57.936441 57.939716 57.943914 D24 -59.873275 -59.872891 -59.870417 -59.866160 -59.861390 D25 62.152274 62.149499 62.148714 62.149797 62.151772 D26 178.030835 178.029592 178.030377 178.033097 178.036690 D27 59.931036 59.931404 59.933775 59.938034 59.942966 D28 -178.043416 -178.046206 -178.047095 -178.046008 -178.043872 D29 -62.164855 -62.166113 -62.165431 -62.162709 -62.158954 D30 -179.995038 179.997461 179.991512 179.986997 179.982219 D31 -58.712519 -58.723788 -58.731455 -58.735351 -58.737201 D32 58.633135 58.630577 58.631545 58.636229 58.642908 D33 58.036289 58.031132 58.027502 58.024977 58.021486 D34 179.318808 179.309884 179.304535 179.302630 179.302066 D35 -63.335538 -63.335752 -63.332465 -63.325791 -63.317825 D36 -57.970919 -57.977016 -57.981744 -57.985370 -57.989707 D37 63.311600 63.301735 63.295289 63.292282 63.290873 D38 -179.342746 -179.343900 -179.341711 -179.336138 -179.329018 66 67 68 69 70 Eigenvalues -- -0.316470 -0.315838 -0.315260 -0.314770 -0.314400 R1 1.204873 1.204646 1.204415 1.204182 1.203974 R2 1.371240 1.372643 1.374188 1.375779 1.377261 R3 1.516513 1.516115 1.515490 1.514710 1.513993 R4 1.438397 1.438361 1.438237 1.438055 1.437653 R5 1.521954 1.521917 1.521902 1.521897 1.521878 R6 1.098612 1.098662 1.098690 1.098720 1.098751 R7 1.099630 1.099790 1.099930 1.100035 1.100179 R8 1.532151 1.532155 1.532154 1.532163 1.532162 R9 1.095587 1.095592 1.095598 1.095602 1.095606 R10 1.096528 1.096530 1.096534 1.096537 1.096543 R11 1.096628 1.096635 1.096644 1.096652 1.096662 R12 1.534253 1.534252 1.534253 1.534248 1.534250 R13 1.099179 1.099164 1.099147 1.099125 1.099090 R14 1.099305 1.099303 1.099304 1.099307 1.099312 R15 1.097836 1.097851 1.097863 1.097878 1.097885 R16 1.097112 1.097111 1.097114 1.097123 1.097159 R17 1.090839 1.090845 1.090791 1.090725 1.090730 R18 1.096585 1.096561 1.096412 1.096029 1.095532 R19 1.094683 1.094696 1.094871 1.095287 1.095785 A1 120.209331 120.342810 120.458412 120.578722 120.727871 A2 123.905708 124.006189 124.138358 124.282948 124.398591 A3 115.882748 115.646311 115.389834 115.099879 114.786576 A4 118.673383 118.440810 118.307986 118.210303 118.078259 A5 107.758809 107.792549 107.823642 107.861224 107.926789 A6 109.225173 109.211284 109.211057 109.208245 109.175449 A7 110.590749 110.571090 110.555390 110.545402 110.531746 A8 110.678603 110.677028 110.670520 110.666493 110.687403 A9 110.447615 110.440912 110.428697 110.416806 110.420255 A10 108.141988 108.149494 108.152771 108.143753 108.099860 A11 111.258409 111.259207 111.260094 111.261201 111.261492 A12 111.138943 111.138960 111.139022 111.139239 111.139584 A13 111.162131 111.162979 111.164055 111.164462 111.166762 A14 107.762692 107.761995 107.761301 107.760569 107.759293 A15 107.759081 107.758321 107.757458 107.756725 107.755102 A16 107.586401 107.586093 107.585500 107.585128 107.584916 A17 112.703074 112.704231 112.705472 112.707047 112.712036 A18 109.376911 109.377886 109.379416 109.382482 109.387783 A19 109.395612 109.394607 109.393075 109.390806 109.387862 A20 109.466691 109.464727 109.461715 109.458073 109.451009 A21 109.527646 109.527080 109.527393 109.527979 109.527460 A22 106.159168 106.160589 106.162067 106.162698 106.162640 A23 112.600590 112.603614 112.605923 112.605935 112.598822 A24 108.553822 108.554693 108.559815 108.570299 108.596928 A25 108.516663 108.504450 108.491668 108.480524 108.469358 A26 110.095214 110.094591 110.093452 110.093458 110.097123 A27 110.219475 110.221621 110.221489 110.215985 110.197660 A28 106.657438 106.664302 106.671113 106.677703 106.685203 A29 109.058246 109.209636 109.388210 109.596697 109.796844 A30 110.453908 110.458799 110.588184 110.882873 111.250943 A31 111.015722 110.829145 110.494881 109.985903 109.429617 A32 108.409558 108.466281 108.641857 108.968913 109.342726 A33 110.235701 110.272091 110.256425 110.118394 109.872682 A34 107.626068 107.565321 107.436518 107.255361 107.106056 D1 -126.000050 -122.400053 -118.800039 -115.200052 -111.600037 D2 54.520267 58.356640 62.477277 66.960788 71.645489 D3 -13.917311 -12.763413 -9.561694 -4.065129 2.231867 D4 105.124748 106.445106 110.054313 116.274749 123.409546 D5 -135.567904 -134.439810 -131.121066 -125.262499 -118.436732 D6 165.540908 166.448819 169.108029 173.683330 178.850578 D7 -75.417033 -74.342662 -71.275964 -65.976793 -59.971743 D8 43.890315 44.772423 47.548656 52.485960 58.181980 D9 173.264758 172.984912 172.677173 172.832474 174.846817 D10 52.974395 52.684491 52.366340 52.505876 54.475108 D11 -65.925574 -66.204163 -66.516698 -66.358312 -64.306694 D12 -179.624315 -179.701297 -179.775984 -179.810503 -179.666007 D13 58.215920 58.137125 58.058760 58.016855 58.142660 D14 -57.333155 -57.414021 -57.496351 -57.545680 -57.436933 D15 -60.254137 -60.328224 -60.387881 -60.405078 -60.247978 D16 177.586098 177.510197 177.446864 177.422279 177.560689 D17 62.037023 61.959051 61.891752 61.859745 61.981096 D18 59.476346 59.406272 59.338604 59.299868 59.417892 D19 -62.683420 -62.755307 -62.826651 -62.872775 -62.773441 D20 -178.232494 -178.306453 -178.381763 -178.435309 -178.353034 D21 -179.952069 -179.953737 -179.954795 -179.958927 -179.968075 D22 -57.941002 -57.943702 -57.946678 -57.952211 -57.963229 D23 57.945603 57.944592 57.943388 57.939060 57.929298 D24 -59.859943 -59.861946 -59.863244 -59.867413 -59.877749 D25 62.151123 62.148089 62.144873 62.139302 62.127098 D26 178.037729 178.036383 178.034939 178.030574 178.019625 D27 59.944752 59.942937 59.941650 59.937427 59.928589 D28 -178.044182 -178.047029 -178.050233 -178.055857 -178.066565 D29 -62.157576 -62.158734 -62.160167 -62.164586 -62.174038 D30 179.973446 179.965730 179.960770 179.950958 179.923401 D31 -58.741245 -58.746230 -58.743870 -58.740254 -58.735977 D32 58.647436 58.651772 58.661703 58.670074 58.674698 D33 58.013067 58.004721 57.999114 57.986916 57.954243 D34 179.298376 179.292762 179.294474 179.295704 179.294865 D35 -63.312944 -63.309237 -63.299953 -63.293969 -63.294460 D36 -57.998703 -58.007323 -58.013176 -58.024401 -58.052704 D37 63.286606 63.280717 63.282184 63.284387 63.287918 D38 -179.324713 -179.321281 -179.312243 -179.305285 -179.301407 71 72 73 74 75 Eigenvalues -- -0.314156 -0.314013 -0.313956 -0.313985 -0.314107 R1 1.203807 1.203681 1.203608 1.203598 1.203656 R2 1.378462 1.379461 1.380279 1.380898 1.381272 R3 1.513458 1.512941 1.512392 1.511826 1.511289 R4 1.437315 1.437229 1.437288 1.437482 1.437733 R5 1.521804 1.521716 1.521634 1.521543 1.521467 R6 1.098779 1.098789 1.098776 1.098733 1.098657 R7 1.100405 1.100678 1.100940 1.101140 1.101273 R8 1.532161 1.532156 1.532148 1.532159 1.532150 R9 1.095607 1.095611 1.095614 1.095615 1.095619 R10 1.096550 1.096557 1.096564 1.096568 1.096575 R11 1.096672 1.096680 1.096688 1.096691 1.096696 R12 1.534257 1.534263 1.534271 1.534278 1.534289 R13 1.099054 1.099029 1.099012 1.098999 1.098990 R14 1.099317 1.099318 1.099314 1.099309 1.099303 R15 1.097887 1.097886 1.097883 1.097883 1.097883 R16 1.097217 1.097269 1.097307 1.097340 1.097367 R17 1.090815 1.090895 1.090948 1.090979 1.091005 R18 1.095194 1.095198 1.095363 1.095571 1.095788 R19 1.096147 1.096254 1.096238 1.096182 1.096097 A1 120.923634 121.126777 121.315924 121.487426 121.647731 A2 124.496111 124.622165 124.758496 124.891630 125.003238 A3 114.446462 114.097753 113.767045 113.460871 113.186475 A4 117.776721 117.355219 116.938049 116.583201 116.296139 A5 108.012879 108.085432 108.135557 108.170197 108.195973 A6 109.136724 109.134311 109.157152 109.196725 109.238827 A7 110.468158 110.353016 110.223193 110.084605 109.944614 A8 110.733072 110.778476 110.818017 110.850850 110.882540 A9 110.453420 110.490709 110.520815 110.546955 110.570286 A10 108.035993 107.996574 107.982041 107.985650 108.000782 A11 111.261615 111.262049 111.262618 111.263180 111.263945 A12 111.139031 111.138856 111.138937 111.139318 111.139984 A13 111.169870 111.172490 111.174578 111.174103 111.174689 A14 107.757922 107.756519 107.755293 107.754524 107.753381 A15 107.753527 107.752316 107.751251 107.751463 107.750940 A16 107.585024 107.584584 107.583971 107.584033 107.583556 A17 112.717415 112.722073 112.725202 112.726767 112.728889 A18 109.393098 109.396847 109.399428 109.402401 109.404529 A19 109.386547 109.386257 109.386942 109.387148 109.388367 A20 109.443330 109.438557 109.435678 109.434255 109.433186 A21 109.526917 109.524620 109.521121 109.518206 109.513575 A22 106.161072 106.159668 106.159456 106.158930 106.159046 A23 112.592330 112.589529 112.587916 112.586530 112.582470 A24 108.629803 108.650288 108.663372 108.674499 108.683126 A25 108.457771 108.448893 108.442455 108.439737 108.441093 A26 110.103399 110.107250 110.107387 110.105060 110.100012 A27 110.173478 110.159218 110.152048 110.147007 110.145082 A28 106.689366 106.691487 106.693859 106.694499 106.696061 A29 109.976539 110.124830 110.243404 110.344689 110.422398 A30 111.452784 111.384719 111.197404 110.975387 110.755501 A31 109.037236 108.902976 108.899430 108.939963 109.004838 A32 109.638035 109.792154 109.872712 109.925569 109.958973 A33 109.646549 109.576274 109.595631 109.654255 109.724174 A34 107.031592 106.992504 106.961408 106.928518 106.901794 D1 -108.000012 -104.400008 -100.800031 -97.200012 -93.600025 D2 76.021650 79.900201 83.568048 87.184520 90.814585 D3 6.910658 8.552000 8.577948 8.012980 7.154410 D4 128.717265 130.610456 130.693506 130.114552 129.202394 D5 -113.345639 -111.624987 -111.692975 -112.417727 -113.451666 D6 -177.275680 -175.921568 -175.964626 -176.545743 -177.433946 D7 -55.469073 -53.863113 -53.849068 -54.444171 -55.385962 D8 62.468024 63.901445 63.764451 63.023550 61.959978 D9 177.605491 179.170990 179.726056 179.563276 179.062016 D10 57.150047 58.618947 59.082906 58.836366 58.256365 D11 -61.491428 -59.903999 -59.358883 -59.551465 -60.092261 D12 -179.423372 -179.334929 -179.380242 -179.505049 -179.689082 D13 58.358476 58.429453 58.375812 58.247031 58.066012 D14 -57.237329 -57.175009 -57.234969 -57.368970 -57.557150 D15 -59.972672 -59.815492 -59.778316 -59.813566 -59.910987 D16 177.809176 177.948890 177.977738 177.938514 177.844108 D17 62.213371 62.344428 62.366957 62.322513 62.220946 D18 59.664363 59.825782 59.889930 59.897508 59.854864 D19 -62.553790 -62.409836 -62.354016 -62.350412 -62.390042 D20 -178.149595 -178.014297 -177.964797 -177.966413 -178.013204 D21 -179.972506 -179.974984 -179.975585 -179.973349 -179.973572 D22 -57.970041 -57.972789 -57.973110 -57.969511 -57.968143 D23 57.922854 57.920364 57.921624 57.926379 57.929768 D24 -59.884206 -59.888285 -59.890002 -59.888107 -59.888812 D25 62.118260 62.113909 62.112473 62.115732 62.116617 D26 178.011154 178.007063 178.007207 178.011622 178.014528 D27 59.923973 59.920971 59.919927 59.921837 59.921366 D28 -178.073562 -178.076835 -178.077598 -178.074325 -178.073205 D29 -62.180667 -62.183682 -62.182864 -62.178434 -62.175294 D30 179.892938 179.877101 179.871313 179.874195 179.878064 D31 -58.724326 -58.713111 -58.703150 -58.688620 -58.680069 D32 58.680657 58.688198 58.696823 58.707696 58.713955 D33 57.918823 57.898445 57.889294 57.888331 57.888804 D34 179.301559 179.308234 179.314831 179.325515 179.330671 D35 -63.293458 -63.290458 -63.285196 -63.278169 -63.275305 D36 -58.081579 -58.096265 -58.101552 -58.099428 -58.095871 D37 63.301156 63.313524 63.323985 63.337757 63.345996 D38 -179.293860 -179.285168 -179.276041 -179.265928 -179.259980 76 77 78 79 80 Eigenvalues -- -0.314327 -0.314655 -0.315096 -0.315654 -0.316328 R1 1.203784 1.203988 1.204258 1.204588 1.204972 R2 1.381376 1.381197 1.380737 1.380024 1.379057 R3 1.510812 1.510405 1.510072 1.509831 1.509663 R4 1.438052 1.438439 1.438885 1.439388 1.439936 R5 1.521386 1.521316 1.521259 1.521198 1.521156 R6 1.098548 1.098399 1.098212 1.097988 1.097728 R7 1.101306 1.101249 1.101124 1.100926 1.100682 R8 1.532155 1.532152 1.532144 1.532140 1.532134 R9 1.095622 1.095624 1.095629 1.095629 1.095632 R10 1.096578 1.096582 1.096587 1.096590 1.096594 R11 1.096700 1.096704 1.096709 1.096713 1.096717 R12 1.534305 1.534318 1.534335 1.534347 1.534357 R13 1.098980 1.098975 1.098968 1.098967 1.098963 R14 1.099295 1.099290 1.099283 1.099284 1.099283 R15 1.097887 1.097895 1.097904 1.097921 1.097939 R16 1.097390 1.097413 1.097435 1.097464 1.097489 R17 1.091020 1.091028 1.091031 1.091026 1.091014 R18 1.095983 1.096130 1.096230 1.096293 1.096318 R19 1.096002 1.095905 1.095816 1.095726 1.095643 A1 121.797627 121.939022 122.079203 122.216921 122.357173 A2 125.091307 125.151348 125.190852 125.211935 125.215231 A3 112.942150 112.728350 112.531310 112.350144 112.179688 A4 116.105264 116.007779 115.980194 116.016130 116.102256 A5 108.217752 108.234373 108.248899 108.268525 108.288640 A6 109.276964 109.311019 109.339268 109.357622 109.366932 A7 109.804945 109.667724 109.528082 109.382748 109.235502 A8 110.912407 110.939543 110.968616 110.996421 111.025383 A9 110.591353 110.612032 110.634609 110.661031 110.689854 A10 108.027363 108.063622 108.105981 108.155657 108.211752 A11 111.264594 111.265351 111.266294 111.266335 111.267135 A12 111.140722 111.141505 111.143302 111.143845 111.145152 A13 111.174587 111.174237 111.174608 111.173714 111.173645 A14 107.752302 107.751277 107.749580 107.749078 107.747813 A15 107.750855 107.750699 107.749845 107.750019 107.749332 A16 107.583357 107.583275 107.582525 107.583183 107.582973 A17 112.732166 112.735500 112.739970 112.744693 112.749276 A18 109.407217 109.409407 109.412044 109.414161 109.416744 A19 109.388765 109.389316 109.389579 109.389253 109.389342 A20 109.431904 109.431523 109.429750 109.430111 109.428068 A21 109.508225 109.502886 109.496976 109.491782 109.487655 A22 106.159128 106.158541 106.158592 106.156502 106.155053 A23 112.575073 112.566311 112.555845 112.544540 112.533389 A24 108.692807 108.702915 108.713449 108.727742 108.743834 A25 108.446888 108.456570 108.468282 108.484165 108.499115 A26 110.092757 110.082834 110.072537 110.058566 110.045593 A27 110.143712 110.143124 110.141832 110.140012 110.135559 A28 106.697371 106.697717 106.698542 106.696510 106.695133 A29 110.477576 110.508932 110.522713 110.516736 110.495000 A30 110.555203 110.388300 110.252839 110.146936 110.069109 A31 109.077759 109.149667 109.214310 109.275748 109.333170 A32 109.977523 109.986371 109.992299 109.992603 109.985714 A33 109.800166 109.872744 109.934179 109.989678 110.038982 A34 106.879170 106.861426 106.851384 106.846881 106.848031 D1 -90.000031 -86.399988 -82.800012 -79.200028 -75.599953 D2 94.497191 98.257014 102.073734 105.940446 109.845028 D3 6.135597 5.100284 4.162443 3.258589 2.385241 D4 128.109140 126.993754 125.981743 125.003528 124.055333 D5 -114.645298 -115.836326 -116.900776 -117.909558 -118.867650 D6 -178.536113 -179.733569 179.108864 177.935068 176.754818 D7 -56.562569 -57.840099 -59.071836 -60.319993 -61.575090 D8 60.682993 59.329821 58.045646 56.766921 55.501927 D9 178.295327 177.251511 176.088615 174.786855 173.301586 D10 57.417733 56.310698 55.086851 53.728396 52.190064 D11 -60.903424 -61.993752 -63.203413 -64.547382 -66.072643 D12 -179.910018 179.842578 179.590314 179.339393 179.103314 D13 57.852359 57.616229 57.376544 57.140773 56.917212 D14 -57.780605 -58.027712 -58.280265 -58.529778 -58.768338 D15 -60.053617 -60.232484 -60.423403 -60.622583 -60.816952 D16 177.708760 177.541167 177.362826 177.178797 176.996946 D17 62.075796 61.897225 61.706017 61.508245 61.311397 D18 59.778793 59.676705 59.572877 59.471855 59.386271 D19 -62.458830 -62.549644 -62.640894 -62.726765 -62.799831 D20 -178.091794 -178.193585 -178.297703 -178.397316 -178.485380 D21 -179.974464 -179.977569 -179.983767 -179.992670 -179.998037 D22 -57.966536 -57.966305 -57.969857 -57.973584 -57.976609 D23 57.933209 57.934277 57.932418 57.927189 57.923928 D24 -59.890138 -59.893504 -59.900006 -59.909152 -59.914702 D25 62.117791 62.117761 62.113904 62.109935 62.106726 D26 178.017536 178.018343 178.016178 178.010707 178.007262 D27 59.920213 59.917032 59.911031 59.902483 59.897495 D28 -178.071858 -178.071703 -178.075059 -178.078430 -178.081077 D29 -62.172113 -62.171121 -62.172784 -62.177658 -62.180541 D30 179.885024 179.894810 179.904316 179.917351 179.930823 D31 -58.670924 -58.661234 -58.652704 -58.639008 -58.621754 D32 58.719504 58.723285 58.725845 58.727548 58.732637 D33 57.891022 57.896021 57.900392 57.907260 57.915780 D34 179.335074 179.339976 179.343372 179.350900 179.363203 D35 -63.274497 -63.275504 -63.278079 -63.282544 -63.282406 D36 -58.090002 -58.081065 -58.072414 -58.060305 -58.046558 D37 63.354050 63.362890 63.370566 63.383335 63.400865 D38 -179.255521 -179.252590 -179.250885 -179.250108 -179.244744 81 82 83 84 85 Eigenvalues -- -0.317113 -0.318001 -0.318980 -0.320033 -0.321143 R1 1.205394 1.205844 1.206307 1.206777 1.207238 R2 1.377886 1.376545 1.375079 1.373512 1.371898 R3 1.509579 1.509546 1.509575 1.509634 1.509734 R4 1.440516 1.441116 1.441724 1.442329 1.442903 R5 1.521121 1.521098 1.521086 1.521070 1.521088 R6 1.097436 1.097115 1.096772 1.096411 1.096039 R7 1.100407 1.100115 1.099824 1.099541 1.099269 R8 1.532127 1.532115 1.532107 1.532096 1.532085 R9 1.095634 1.095636 1.095638 1.095638 1.095639 R10 1.096598 1.096604 1.096608 1.096613 1.096623 R11 1.096721 1.096725 1.096729 1.096733 1.096735 R12 1.534368 1.534384 1.534399 1.534430 1.534445 R13 1.098960 1.098957 1.098955 1.098952 1.098949 R14 1.099284 1.099286 1.099285 1.099284 1.099282 R15 1.097959 1.097979 1.098000 1.098021 1.098037 R16 1.097518 1.097548 1.097578 1.097611 1.097642 R17 1.090997 1.090974 1.090946 1.090917 1.090884 R18 1.096316 1.096298 1.096263 1.096231 1.096194 R19 1.095561 1.095483 1.095399 1.095315 1.095222 A1 122.500059 122.646244 122.794207 122.944615 123.093117 A2 125.209854 125.198093 125.185943 125.172253 125.162744 A3 112.014187 111.853153 111.694864 111.542370 111.395154 A4 116.206859 116.318581 116.426481 116.527662 116.614319 A5 108.313113 108.341559 108.372915 108.405320 108.433984 A6 109.367915 109.360855 109.346819 109.327548 109.306021 A7 109.082736 108.925963 108.767927 108.610136 108.458628 A8 111.058020 111.094863 111.136566 111.184452 111.237476 A9 110.721868 110.755657 110.790368 110.826521 110.862641 A10 108.269847 108.329415 108.387963 108.442288 108.490927 A11 111.267380 111.268699 111.269075 111.270675 111.271014 A12 111.145876 111.147286 111.146956 111.147655 111.148944 A13 111.173455 111.172942 111.173603 111.172478 111.173602 A14 107.747120 107.745799 107.745253 107.744241 107.742857 A15 107.749016 107.748175 107.747905 107.747566 107.746694 A16 107.583156 107.582964 107.583031 107.583133 107.582472 A17 112.754739 112.759159 112.764909 112.768609 112.774707 A18 109.419195 109.422639 109.424996 109.429536 109.431402 A19 109.389047 109.389560 109.390111 109.391652 109.394133 A20 109.426420 109.424094 109.421814 109.419308 109.416659 A21 109.483109 109.478603 109.473506 109.467780 109.461139 A22 106.153187 106.151259 106.149525 106.147638 106.146015 A23 112.520920 112.507633 112.492191 112.476119 112.457434 A24 108.761944 108.782189 108.804359 108.828936 108.853621 A25 108.516814 108.535915 108.557108 108.581032 108.603077 A26 110.031486 110.017370 110.003007 109.988037 109.976508 A27 110.129882 110.121498 110.112134 110.099408 110.087024 A28 106.692754 106.690475 106.687685 106.684443 106.681889 A29 110.459953 110.415218 110.362278 110.304615 110.242449 A30 110.013697 109.974136 109.941993 109.915051 109.890371 A31 109.386876 109.441213 109.497500 109.560350 109.625905 A32 109.976358 109.962268 109.944817 109.921353 109.893591 A33 110.078214 110.111600 110.140570 110.165777 110.189842 A34 106.856902 106.869979 106.890088 106.913114 106.941279 D1 -71.999933 -68.399930 -64.799927 -61.199927 -57.599929 D2 113.745353 117.617725 121.439257 125.191328 128.870460 D3 1.598387 0.852123 0.138557 -0.571522 -1.282714 D4 123.196910 122.377510 121.586358 120.791759 119.989500 D5 -119.715866 -120.510424 -121.262762 -122.008108 -122.751936 D6 175.667193 174.650739 173.720495 172.866248 172.085797 D7 -62.734283 -63.823874 -64.831704 -65.770470 -66.641989 D8 54.352941 53.288192 52.319176 51.429663 50.616574 D9 171.793832 170.263447 168.729529 167.275122 165.929838 D10 50.627048 49.038631 47.443134 45.922094 44.507545 D11 -67.617036 -69.181795 -70.747909 -72.231945 -73.605361 D12 178.876878 178.657649 178.448668 178.254756 178.086029 D13 56.704191 56.497433 56.301316 56.119772 55.960712 D14 -58.997746 -59.222935 -59.439072 -59.642906 -59.824161 D15 -61.006851 -61.194277 -61.375141 -61.542844 -61.687300 D16 176.820462 176.645507 176.477508 176.322172 176.187383 D17 61.118525 60.925139 60.737119 60.559493 60.402510 D18 59.312469 59.247259 59.191503 59.149033 59.126427 D19 -62.860217 -62.912957 -62.955849 -62.985951 -62.998890 D20 -178.562155 -178.633325 -178.696237 -178.748629 -178.783764 D21 179.994325 179.988232 179.985699 179.982761 179.980818 D22 -57.980898 -57.984505 -57.984367 -57.984751 -57.984609 D23 57.918611 57.914917 57.914608 57.915381 57.916022 D24 -59.922565 -59.928492 -59.931687 -59.934360 -59.936959 D25 62.102212 62.098770 62.098246 62.098128 62.097614 D26 178.001721 177.998192 177.997222 177.998260 177.998244 D27 59.890220 59.884650 59.881760 59.878932 59.877109 D28 -178.085003 -178.088088 -178.088307 -178.088579 -178.088318 D29 -62.185494 -62.188666 -62.189331 -62.188448 -62.187687 D30 179.938712 179.944110 179.943172 179.939405 179.936656 D31 -58.609202 -58.596967 -58.590243 -58.584124 -58.576185 D32 58.730390 58.726330 58.715414 58.700979 58.691490 D33 57.918009 57.917667 57.911444 57.901153 57.893776 D34 179.370095 179.376590 179.378029 179.377624 179.380935 D35 -63.290313 -63.300113 -63.316314 -63.337273 -63.351390 D36 -58.038589 -58.032758 -58.032732 -58.036113 -58.036300 D37 63.413497 63.426166 63.433853 63.440358 63.450858 D38 -179.246910 -179.250537 -179.260491 -179.274539 -179.281466 86 87 88 89 90 Eigenvalues -- -0.322294 -0.323466 -0.324644 -0.325812 -0.326962 R1 1.207689 1.208120 1.208528 1.208911 1.209275 R2 1.370253 1.368602 1.366969 1.365326 1.363583 R3 1.509850 1.509991 1.510149 1.510328 1.510516 R4 1.443458 1.443959 1.444415 1.444820 1.445200 R5 1.521069 1.521087 1.521052 1.520979 1.520831 R6 1.095673 1.095313 1.094991 1.094735 1.094639 R7 1.099020 1.098784 1.098574 1.098371 1.098116 R8 1.532076 1.532063 1.532053 1.532043 1.532041 R9 1.095639 1.095639 1.095639 1.095638 1.095631 R10 1.096626 1.096634 1.096641 1.096650 1.096658 R11 1.096738 1.096742 1.096743 1.096744 1.096746 R12 1.534486 1.534503 1.534534 1.534557 1.534566 R13 1.098944 1.098939 1.098930 1.098919 1.098906 R14 1.099276 1.099271 1.099261 1.099248 1.099228 R15 1.098055 1.098065 1.098071 1.098066 1.098046 R16 1.097680 1.097719 1.097766 1.097820 1.097887 R17 1.090853 1.090821 1.090789 1.090761 1.090739 R18 1.096161 1.096129 1.096105 1.096091 1.096080 R19 1.095128 1.095031 1.094927 1.094818 1.094713 A1 123.240316 123.383300 123.517294 123.634499 123.704303 A2 125.155443 125.151643 125.152984 125.160223 125.191473 A3 111.255886 111.126267 111.009369 110.911760 110.846024 A4 116.686735 116.740569 116.765846 116.736897 116.599971 A5 108.453504 108.457141 108.430052 108.351893 108.187459 A6 109.283281 109.264364 109.254675 109.265388 109.320375 A7 108.320287 108.201674 108.119714 108.098651 108.187614 A8 111.299929 111.368560 111.450017 111.543958 111.642003 A9 110.900738 110.940206 110.986007 111.045755 111.145782 A10 108.525223 108.544599 108.530632 108.462361 108.287256 A11 111.271877 111.272630 111.272106 111.271396 111.270142 A12 111.148712 111.150457 111.151318 111.152845 111.154900 A13 111.173644 111.173959 111.175758 111.177569 111.178235 A14 107.742093 107.740443 107.739218 107.737932 107.737752 A15 107.746436 107.745641 107.744761 107.743666 107.742613 A16 107.582778 107.582240 107.582080 107.581678 107.581360 A17 112.778158 112.783236 112.786449 112.788004 112.786561 A18 109.435664 109.439560 109.443039 109.447304 109.452548 A19 109.396296 109.397871 109.400168 109.402198 109.404190 A20 109.413957 109.411601 109.408848 109.406303 109.405597 A21 109.455388 109.449159 109.444703 109.442008 109.441538 A22 106.144276 106.141854 106.139747 106.136865 106.132039 A23 112.439635 112.420501 112.402690 112.386040 112.371085 A24 108.882053 108.909618 108.939288 108.968603 108.995545 A25 108.628508 108.650038 108.672889 108.694538 108.717229 A26 109.963251 109.954304 109.947739 109.946883 109.955760 A27 110.070708 110.056012 110.036664 110.014744 109.988474 A28 106.676906 106.672035 106.664498 106.653914 106.637056 A29 110.179003 110.113421 110.047796 109.981653 109.918341 A30 109.866591 109.843728 109.820109 109.795968 109.772479 A31 109.697158 109.771721 109.849423 109.932104 110.018696 A32 109.860247 109.823861 109.781173 109.731137 109.673954 A33 110.211737 110.232197 110.254116 110.277635 110.299270 A34 106.971826 107.004694 107.039877 107.076634 107.114646 D1 -53.999921 -50.399918 -46.799916 -43.199963 -39.599946 D2 132.467292 135.980573 139.407014 142.743403 145.974659 D3 -2.006218 -2.736638 -3.502470 -4.332469 -5.224612 D4 119.168012 118.335339 117.459227 116.509508 115.491370 D5 -123.508170 -124.270215 -125.071406 -125.941563 -126.875801 D6 171.377315 170.746684 170.167870 169.614401 169.100308 D7 -67.448455 -68.181338 -68.870433 -69.543622 -70.183711 D8 49.875363 49.213107 48.598934 48.005307 47.449118 D9 164.818672 164.058525 163.993000 165.238042 169.246517 D10 43.321943 42.487259 42.344852 43.516870 47.473753 D11 -74.739864 -75.519342 -75.592934 -74.333246 -70.248009 D12 177.956082 177.874919 177.875663 178.009029 178.381099 D13 55.839415 55.762940 55.763004 55.887933 56.239756 D14 -59.968674 -60.065961 -60.085446 -59.975646 -59.630813 D15 -61.794481 -61.854532 -61.833249 -61.679658 -61.286445 D16 176.088853 176.033489 176.054093 176.199245 176.572212 D17 60.280764 60.204588 60.205642 60.335666 60.701643 D18 59.131018 59.169318 59.260018 59.432351 59.738931 D19 -62.985648 -62.942661 -62.852641 -62.688746 -62.402411 D20 -178.793737 -178.771562 -178.701091 -178.552325 -178.272980 D21 179.978054 179.970652 179.965008 179.960977 179.959185 D22 -57.985435 -57.989612 -57.994104 -57.997280 -57.997199 D23 57.916725 57.912719 57.908950 57.905859 57.904220 D24 -59.940266 -59.948076 -59.955043 -59.960151 -59.961630 D25 62.096244 62.091660 62.085845 62.081592 62.081986 D26 177.998404 177.993991 177.988899 177.984731 177.983405 D27 59.874061 59.866948 59.861557 59.858171 59.858108 D28 -178.089428 -178.093317 -178.097555 -178.100087 -178.098276 D29 -62.187268 -62.190985 -62.194501 -62.196948 -62.196857 D30 179.929413 179.922375 179.913941 179.905042 179.893449 D31 -58.568571 -58.559717 -58.546990 -58.530361 -58.511435 D32 58.675348 58.664146 58.652232 58.642397 58.630433 D33 57.880671 57.866889 57.853794 57.840206 57.823389 D34 179.382688 179.384798 179.392863 179.404803 179.418505 D35 -63.373393 -63.391339 -63.407915 -63.422439 -63.439628 D36 -58.042551 -58.048585 -58.055089 -58.062264 -58.072625 D37 63.459466 63.469324 63.483981 63.502333 63.522491 D38 -179.296615 -179.306813 -179.316797 -179.324909 -179.335641 91 92 93 94 95 Eigenvalues -- -0.328095 -0.329209 -0.330274 -0.331258 -0.332140 R1 1.209644 1.210027 1.210371 1.210668 1.210928 R2 1.361547 1.359527 1.357920 1.356636 1.355596 R3 1.510740 1.510935 1.511090 1.511215 1.511308 R4 1.445621 1.445969 1.446087 1.446062 1.445983 R5 1.520656 1.520648 1.520705 1.520748 1.520780 R6 1.094871 1.095240 1.095448 1.095540 1.095577 R7 1.097641 1.097020 1.096575 1.096289 1.096095 R8 1.532032 1.532026 1.532020 1.532014 1.532018 R9 1.095626 1.095621 1.095621 1.095621 1.095621 R10 1.096675 1.096691 1.096701 1.096708 1.096713 R11 1.096744 1.096743 1.096742 1.096743 1.096743 R12 1.534581 1.534594 1.534609 1.534618 1.534625 R13 1.098894 1.098901 1.098915 1.098929 1.098941 R14 1.099196 1.099166 1.099141 1.099120 1.099101 R15 1.098013 1.098007 1.098019 1.098034 1.098047 R16 1.097959 1.098004 1.098024 1.098037 1.098046 R17 1.090723 1.090706 1.090689 1.090671 1.090661 R18 1.096073 1.096041 1.096010 1.095975 1.095930 R19 1.094602 1.094507 1.094413 1.094336 1.094273 A1 123.688781 123.637079 123.622341 123.625486 123.624910 A2 125.253329 125.324616 125.373528 125.410788 125.455669 A3 110.840351 110.859042 110.860452 110.853751 110.840551 A4 116.334626 116.148943 116.080181 116.037885 115.998987 A5 107.966981 107.843555 107.804559 107.791442 107.786449 A6 109.407411 109.418546 109.364645 109.296756 109.230649 A7 108.404359 108.589809 108.674602 108.713432 108.733630 A8 111.689015 111.665798 111.655066 111.666947 111.690651 A9 111.332301 111.547099 111.696833 111.794219 111.858656 A10 107.980718 107.724005 107.594255 107.525482 107.485709 A11 111.267492 111.266038 111.266026 111.266502 111.266627 A12 111.159269 111.163351 111.165829 111.167545 111.168606 A13 111.180761 111.182431 111.182811 111.182440 111.181835 A14 107.736969 107.736596 107.736187 107.735778 107.735817 A15 107.740593 107.738269 107.736685 107.735756 107.735373 A16 107.579666 107.577808 107.576782 107.576187 107.575914 A17 112.783116 112.782728 112.784089 112.786271 112.789319 A18 109.455428 109.454627 109.453127 109.452005 109.450858 A19 109.407765 109.413405 109.419001 109.423448 109.426784 A20 109.405316 109.406294 109.406320 109.406268 109.406270 A21 109.444173 109.444337 109.441873 109.438252 109.434127 A22 106.126547 106.120611 106.117302 106.115202 106.113812 A23 112.359145 112.345675 112.331300 112.317111 112.304188 A24 109.010847 109.010859 109.010492 109.012418 109.015194 A25 108.749986 108.796432 108.838994 108.874293 108.904058 A26 109.976389 109.987195 109.982861 109.972761 109.961158 A27 109.953502 109.927312 109.912745 109.904611 109.899546 A28 106.615206 106.597910 106.589865 106.586100 106.584151 A29 109.849894 109.781692 109.718632 109.662018 109.614859 A30 109.756185 109.752877 109.747115 109.742330 109.737539 A31 110.111794 110.195829 110.272472 110.338943 110.394590 A32 109.606268 109.551212 109.504570 109.469075 109.441205 A33 110.317978 110.319424 110.319018 110.315427 110.307529 A34 107.157445 107.200653 107.241633 107.277095 107.310325 D1 -35.999921 -32.399950 -28.799927 -25.199938 -21.600064 D2 149.114751 152.240132 155.352824 158.432570 161.475272 D3 -6.200310 -6.974597 -7.642523 -8.144079 -8.524833 D4 114.378368 113.491067 112.722436 112.138755 111.691299 D5 -127.890732 -128.676862 -129.352771 -129.855861 -130.231882 D6 168.587955 168.290281 168.116408 168.144610 168.331367 D7 -70.833367 -71.244055 -71.518634 -71.572556 -71.452501 D8 46.897533 46.588015 46.406159 46.432828 46.624318 D9 176.950747 -176.112675 -172.914526 -171.930022 -172.073482 D10 55.204024 62.237954 65.505013 66.523288 66.393173 D11 -62.322641 -55.092979 -51.688401 -50.571710 -50.628645 D12 179.072483 179.665131 179.940839 -179.945046 -179.905922 D13 56.902142 57.490029 57.781062 57.916081 57.976572 D14 -58.968690 -58.385673 -58.108200 -57.989124 -57.944183 D15 -60.602254 -60.090031 -59.912497 -59.883381 -59.914706 D16 177.227406 177.734867 177.927727 177.977746 177.967788 D17 61.356574 61.859165 62.038465 62.072541 62.047032 D18 60.193395 60.510375 60.618375 60.635404 60.614563 D19 -61.976945 -61.664726 -61.541401 -61.503469 -61.502943 D20 -177.847777 -177.540428 -177.430663 -177.408674 -177.423698 D21 179.965560 179.979142 179.988788 179.993853 179.996551 D22 -57.991461 -57.977465 -57.967935 -57.962258 -57.958308 D23 57.907001 57.916597 57.924463 57.929494 57.933009 D24 -59.955084 -59.940202 -59.929411 -59.923386 -59.919840 D25 62.087895 62.103191 62.113865 62.120502 62.125301 D26 177.986358 177.997253 178.006264 178.012254 178.016618 D27 59.867122 59.883502 59.894907 59.901078 59.904585 D28 -178.089899 -178.073105 -178.061817 -178.055033 -178.050274 D29 -62.191437 -62.179043 -62.169419 -62.163282 -62.158957 D30 179.890497 179.917754 179.936929 179.950697 179.962055 D31 -58.488379 -58.462633 -58.456762 -58.457304 -58.459356 D32 58.618336 58.613865 58.598722 58.582789 58.568494 D33 57.819292 57.847135 57.867288 57.881047 57.891803 D34 179.440415 179.466748 179.473597 179.473047 179.470392 D35 -63.452869 -63.456753 -63.470919 -63.486860 -63.501758 D36 -58.071453 -58.037125 -58.011628 -57.993282 -57.978538 D37 63.549670 63.582488 63.594681 63.598718 63.600051 D38 -179.343614 -179.341013 -179.349835 -179.361189 -179.372099 96 97 98 99 100 Eigenvalues -- -0.332907 -0.333545 -0.334048 -0.334410 -0.334627 R1 1.211134 1.211309 1.211442 1.211538 1.211594 R2 1.354713 1.354014 1.353482 1.353105 1.352879 R3 1.511426 1.511521 1.511606 1.511685 1.511744 R4 1.445837 1.445703 1.445580 1.445480 1.445423 R5 1.520787 1.520794 1.520796 1.520796 1.520797 R6 1.095589 1.095592 1.095596 1.095606 1.095628 R7 1.095970 1.095877 1.095809 1.095752 1.095702 R8 1.532004 1.531999 1.531994 1.531992 1.531992 R9 1.095623 1.095624 1.095625 1.095626 1.095627 R10 1.096721 1.096727 1.096731 1.096735 1.096737 R11 1.096744 1.096744 1.096744 1.096743 1.096742 R12 1.534630 1.534631 1.534634 1.534633 1.534635 R13 1.098953 1.098966 1.098978 1.098990 1.099003 R14 1.099085 1.099070 1.099056 1.099042 1.099028 R15 1.098058 1.098067 1.098074 1.098080 1.098082 R16 1.098056 1.098063 1.098069 1.098074 1.098078 R17 1.090633 1.090608 1.090570 1.090526 1.090481 R18 1.095886 1.095821 1.095711 1.095548 1.095310 R19 1.094243 1.094242 1.094312 1.094457 1.094697 A1 123.645664 123.654980 123.661638 123.665699 123.667326 A2 125.463102 125.481366 125.497611 125.512351 125.524786 A3 110.839053 110.833057 110.825393 110.816095 110.806611 A4 115.972655 115.945602 115.925154 115.913932 115.907262 A5 107.780181 107.777194 107.774953 107.772765 107.771247 A6 109.164850 109.103154 109.045487 108.992928 108.945473 A7 108.756300 108.777995 108.803891 108.834221 108.869260 A8 111.728221 111.765853 111.803750 111.838762 111.869360 A9 111.897910 111.920926 111.929299 111.926427 111.914582 A10 107.455757 107.435763 107.421617 107.412549 107.406959 A11 111.267904 111.268571 111.269193 111.269603 111.269707 A12 111.170629 111.171905 111.172830 111.173689 111.174747 A13 111.180386 111.179277 111.178360 111.177666 111.176982 A14 107.734943 107.734631 107.734509 107.734324 107.734258 A15 107.734945 107.734749 107.734467 107.734234 107.733907 A16 107.575249 107.574872 107.574604 107.574411 107.574296 A17 112.790452 112.792160 112.793636 112.794601 112.795730 A18 109.450525 109.449635 109.448208 109.446164 109.444280 A19 109.430147 109.433156 109.436242 109.438945 109.441278 A20 109.406999 109.407780 109.408937 109.410526 109.411954 A21 109.430307 109.426435 109.422686 109.419929 109.417087 A22 106.112594 106.111695 106.111018 106.110468 106.110217 A23 112.293367 112.284322 112.277436 112.272550 112.269582 A24 109.017796 109.019484 109.019387 109.017371 109.012409 A25 108.928830 108.949987 108.967746 108.982636 108.995156 A26 109.949317 109.938232 109.928225 109.919612 109.912524 A27 109.896792 109.895497 109.895762 109.897212 109.900116 A28 106.583054 106.582360 106.581883 106.581448 106.581282 A29 109.565717 109.525254 109.491360 109.464793 109.447569 A30 109.746452 109.763856 109.810395 109.886947 110.004527 A31 110.437695 110.462269 110.449297 110.397503 110.294665 A32 109.432067 109.439076 109.486790 109.575705 109.714801 A33 110.295343 110.273816 110.229054 110.155627 110.040251 A34 107.330123 107.344538 107.343922 107.332647 107.313734 D1 -17.999955 -14.400017 -10.799963 -7.199981 -3.600003 D2 164.501791 167.515592 170.557106 173.637853 176.791323 D3 -8.596911 -8.399252 -7.494033 -5.865730 -3.287853 D4 111.582926 111.774825 112.746460 114.515143 117.327051 D5 -130.284387 -130.049172 -129.057513 -127.287080 -124.488857 D6 168.846047 169.642578 171.118578 173.277603 176.311970 D7 -70.974115 -70.183346 -68.640929 -66.341524 -63.073126 D8 47.158571 47.992657 49.555098 51.856253 55.110966 D9 -172.886292 -174.044083 -175.427445 -176.918199 -178.447807 D10 65.577437 64.412211 63.018255 61.517347 59.979514 D11 -51.384579 -52.503683 -53.863116 -55.340884 -56.865174 D12 -179.901746 -179.910687 -179.924604 -179.940962 -179.957760 D13 58.001134 58.011076 58.014485 58.013696 58.011319 D14 -57.933362 -57.935162 -57.940907 -57.948270 -57.954614 D15 -59.973110 -60.037444 -60.101170 -60.162750 -60.220703 D16 177.929769 177.884318 177.837919 177.791908 177.748376 D17 61.995273 61.938080 61.882527 61.829942 61.782443 D18 60.571469 60.523995 60.474611 60.423997 60.372071 D19 -61.525651 -61.554243 -61.586300 -61.621344 -61.658850 D20 -177.460148 -177.500481 -177.541693 -177.583310 -177.624783 D21 179.995183 179.994393 179.993874 179.995415 179.998674 D22 -57.958211 -57.957480 -57.956536 -57.953771 -57.949267 D23 57.933351 57.934198 57.935264 57.937740 57.942196 D24 -59.920092 -59.919969 -59.919599 -59.917437 -59.913478 D25 62.126514 62.128159 62.129991 62.133377 62.138581 D26 178.018076 178.019836 178.021791 178.024888 178.030044 D27 59.903876 59.903634 59.903671 59.905700 59.909763 D28 -178.049518 -178.048238 -178.046739 -178.043486 -178.038177 D29 -62.157956 -62.156561 -62.154939 -62.151975 -62.146714 D30 179.972208 179.980095 179.985934 179.992160 179.999269 D31 -58.461563 -58.465455 -58.471442 -58.477147 -58.483352 D32 58.556318 58.544261 58.531935 58.521470 58.512592 D33 57.901090 57.908396 57.914229 57.921278 57.929006 D34 179.467319 179.462846 179.456853 179.451971 179.446386 D35 -63.514801 -63.527438 -63.539769 -63.549413 -63.557671 D36 -57.966050 -57.955925 -57.947822 -57.939456 -57.930632 D37 63.600179 63.598525 63.594802 63.591237 63.586747 D38 -179.381940 -179.391759 -179.401821 -179.410146 -179.417310 101 Eigenvalues -- -0.334700 R1 1.211611 R2 1.352807 R3 1.511765 R4 1.445396 R5 1.520798 R6 1.095658 R7 1.095660 R8 1.531990 R9 1.095627 R10 1.096740 R11 1.096739 R12 1.534632 R13 1.099016 R14 1.099016 R15 1.098083 R16 1.098081 R17 1.090460 R18 1.095005 R19 1.095006 A1 123.666939 A2 125.530673 A3 110.802389 A4 115.904889 A5 107.771303 A6 108.904450 A7 108.905878 A8 111.894464 A9 111.894957 A10 107.405567 A11 111.269632 A12 111.175759 A13 111.176198 A14 107.733888 A15 107.734035 A16 107.574377 A17 112.795798 A18 109.442019 A19 109.443109 A20 109.414899 A21 109.414629 A22 106.110079 A23 112.268921 A24 109.004797 A25 109.005279 A26 109.905847 A27 109.905234 A28 106.581045 A29 109.440971 A30 110.153195 A31 110.150944 A32 109.884633 A33 109.883074 A34 107.303775 D1 0.000010 D2 -179.996002 D3 0.016446 D4 120.930553 D5 -120.894312 D6 -179.987633 D7 -59.073525 D8 59.101609 D9 179.999397 D10 58.420407 D11 -58.420180 D12 -179.996735 D13 57.986561 D14 -57.980472 D15 -60.295186 D16 177.688110 D17 61.721077 D18 60.299661 D19 -61.717043 D20 -177.684076 D21 179.997960 D22 -57.947786 D23 57.943270 D24 -59.914029 D25 62.140225 D26 178.031280 D27 59.909467 D28 -178.036279 D29 -62.145223 D30 179.999785 D31 -58.497674 D32 58.497060 D33 57.930259 D34 179.432800 D35 -63.572466 D36 -57.929488 D37 63.573054 D38 -179.432213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.200233 1.150951 2.306898 2 6 0 0.078152 0.202871 1.605721 3 8 0 1.338930 -0.254600 1.428954 4 6 0 2.375606 0.461404 2.137339 5 6 0 6.229863 -0.176423 2.191725 6 6 0 4.884562 0.482081 2.513488 7 6 0 3.704519 -0.201542 1.809746 8 6 0 -0.909372 -0.625998 0.816286 9 1 0 -1.916408 -0.238687 0.974318 10 1 0 -0.661220 -0.594407 -0.249762 11 1 0 -0.859534 -1.673501 1.131389 12 1 0 2.157731 0.431520 3.210701 13 1 0 2.356063 1.512330 1.828075 14 1 0 3.855464 -0.181894 0.722265 15 1 0 3.657720 -1.259381 2.100554 16 1 0 4.720442 0.466902 3.600075 17 1 0 4.917746 1.542000 2.224859 18 1 0 7.053677 0.330557 2.706216 19 1 0 6.239956 -1.228608 2.500989 20 1 0 6.438718 -0.145574 1.115498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211611 0.000000 3 O 2.261721 1.352807 0.000000 4 C 2.671922 2.372288 1.445396 0.000000 5 C 6.566682 6.191189 4.950673 3.907055 0.000000 6 C 5.132758 4.899345 3.780267 2.537080 1.531990 7 C 4.162149 3.654547 2.396629 1.520798 2.554193 8 C 2.425355 1.511765 2.359695 3.703877 7.284410 9 H 2.579170 2.138203 3.286969 4.501569 8.236970 10 H 3.129743 2.150614 2.633278 4.004410 7.322745 11 H 3.129541 2.150586 2.633452 4.004483 7.322916 12 H 2.625726 2.636834 2.077455 1.095658 4.241481 13 H 2.625741 2.636855 2.077474 1.095660 4.241515 14 H 4.553703 3.898285 2.614888 2.146217 2.792331 15 H 4.553688 3.898249 2.614845 2.146222 2.792317 16 H 5.133544 5.059449 4.082764 2.763672 2.162329 17 H 5.133552 5.059474 4.082789 2.763661 2.162343 18 H 7.311067 7.062956 5.884908 4.714349 1.095627 19 H 6.868479 6.388933 5.110578 4.233389 1.096740 20 H 6.868484 6.388939 5.110576 4.233375 1.096739 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.138241 4.738683 0.000000 9 H 7.010117 5.682793 1.090460 0.000000 10 H 6.288885 4.843097 1.095005 1.788968 0.000000 11 H 6.288988 4.843285 1.095006 1.788951 1.763902 12 H 2.815008 2.180824 4.032207 4.695657 4.579718 13 H 2.815050 2.180832 4.032273 4.695633 4.226079 14 H 2.169881 1.098083 4.786411 5.777651 4.638473 15 H 2.169873 1.098081 4.786318 5.777639 4.961795 16 H 1.099016 2.164300 6.374851 7.172184 6.701485 17 H 1.099016 2.164296 6.374920 7.172193 6.466285 18 H 2.182925 3.507655 8.239962 9.153465 8.313422 19 H 2.182592 2.821546 7.369821 8.356850 7.456210 20 H 2.182596 2.821517 7.369855 8.356837 7.243929 11 12 13 14 15 11 H 0.000000 12 H 4.225937 0.000000 13 H 4.579842 1.766108 0.000000 14 H 4.962205 3.074229 2.518216 0.000000 15 H 4.638572 2.518241 3.074237 1.760614 0.000000 16 H 6.466210 2.592364 3.134197 3.074234 2.521507 17 H 6.701648 3.134124 2.592400 2.521516 3.074224 18 H 8.313557 4.922904 4.922935 3.798320 3.798323 19 H 7.244066 4.463662 4.801060 3.153613 2.613282 20 H 7.456494 4.801017 4.463685 2.613265 3.153546 16 17 18 19 20 16 H 0.000000 17 H 1.756696 0.000000 18 H 2.502310 2.502298 0.000000 19 H 2.528175 3.082329 1.770665 0.000000 20 H 3.082324 2.528229 1.770666 1.769761 0.000000 Symmetry turned off by external request. Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9916284 0.7069329 0.6550577 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18470 -19.12981 -10.31138 -10.23809 -10.19360 Alpha occ. eigenvalues -- -10.18904 -10.18744 -10.17866 -1.09416 -1.00720 Alpha occ. eigenvalues -- -0.80499 -0.75940 -0.72000 -0.64337 -0.58802 Alpha occ. eigenvalues -- -0.56054 -0.49721 -0.48478 -0.46409 -0.46044 Alpha occ. eigenvalues -- -0.42881 -0.42534 -0.40577 -0.39987 -0.38350 Alpha occ. eigenvalues -- -0.35707 -0.35460 -0.34161 -0.33691 -0.33260 Alpha occ. eigenvalues -- -0.29550 -0.26572 Alpha virt. eigenvalues -- 0.01731 0.08695 0.10799 0.12049 0.12449 Alpha virt. eigenvalues -- 0.13078 0.14172 0.16140 0.16914 0.17261 Alpha virt. eigenvalues -- 0.18337 0.18986 0.19307 0.20548 0.22356 Alpha virt. eigenvalues -- 0.24220 0.25328 0.27078 0.30314 0.36703 Alpha virt. eigenvalues -- 0.49620 0.51795 0.52711 0.53190 0.54463 Alpha virt. eigenvalues -- 0.56519 0.57195 0.57627 0.59879 0.61711 Alpha virt. eigenvalues -- 0.63829 0.66149 0.69048 0.69106 0.69621 Alpha virt. eigenvalues -- 0.76871 0.79459 0.80202 0.84033 0.84484 Alpha virt. eigenvalues -- 0.85199 0.86033 0.89192 0.89962 0.90594 Alpha virt. eigenvalues -- 0.91311 0.92243 0.93578 0.94601 0.96564 Alpha virt. eigenvalues -- 0.97463 0.98855 1.00037 1.03715 1.10046 Alpha virt. eigenvalues -- 1.14735 1.18624 1.23436 1.33237 1.36964 Alpha virt. eigenvalues -- 1.38675 1.40529 1.45706 1.47980 1.49816 Alpha virt. eigenvalues -- 1.55080 1.62030 1.68641 1.70141 1.76825 Alpha virt. eigenvalues -- 1.77026 1.80658 1.82056 1.85647 1.90438 Alpha virt. eigenvalues -- 1.90536 1.93521 1.94387 1.97302 2.00852 Alpha virt. eigenvalues -- 2.01205 2.01589 2.04356 2.12048 2.16466 Alpha virt. eigenvalues -- 2.17066 2.19906 2.26504 2.27527 2.29192 Alpha virt. eigenvalues -- 2.37591 2.38077 2.40393 2.41166 2.48085 Alpha virt. eigenvalues -- 2.56104 2.62371 2.68173 2.68356 2.72692 Alpha virt. eigenvalues -- 2.78930 2.95688 3.03557 3.13997 3.99696 Alpha virt. eigenvalues -- 4.09317 4.13585 4.17396 4.26266 4.37196 Alpha virt. eigenvalues -- 4.45597 4.53275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.026548 0.570445 -0.079316 0.003021 0.000000 0.000012 2 C 0.570445 4.293065 0.248546 -0.012646 0.000001 -0.000035 3 O -0.079316 0.248546 8.294443 0.186596 -0.000036 0.002197 4 C 0.003021 -0.012646 0.186596 4.851128 0.003211 -0.038456 5 C 0.000000 0.000001 -0.000036 0.003211 5.054726 0.375105 6 C 0.000012 -0.000035 0.002197 -0.038456 0.375105 4.966455 7 C 0.001112 0.005301 -0.037675 0.367949 -0.040839 0.368152 8 C -0.070613 0.367453 -0.101068 0.006119 -0.000000 0.000003 9 H 0.003685 -0.023864 0.003472 -0.000189 0.000000 -0.000000 10 H 0.001141 -0.020813 0.002811 -0.000112 -0.000000 -0.000000 11 H 0.001139 -0.020814 0.002808 -0.000112 -0.000000 -0.000000 12 H 0.006141 -0.004346 -0.034169 0.370621 -0.000064 -0.000488 13 H 0.006139 -0.004346 -0.034166 0.370619 -0.000064 -0.000488 14 H -0.000010 -0.000065 0.002055 -0.034853 -0.003254 -0.035669 15 H -0.000010 -0.000066 0.002055 -0.034853 -0.003254 -0.035670 16 H -0.000002 -0.000002 -0.000012 -0.003208 -0.037587 0.377450 17 H -0.000002 -0.000002 -0.000012 -0.003208 -0.037586 0.377450 18 H 0.000000 -0.000000 0.000000 -0.000122 0.373788 -0.027935 19 H -0.000000 0.000000 -0.000000 0.000049 0.378379 -0.034831 20 H -0.000000 0.000000 -0.000000 0.000049 0.378380 -0.034832 7 8 9 10 11 12 1 O 0.001112 -0.070613 0.003685 0.001141 0.001139 0.006141 2 C 0.005301 0.367453 -0.023864 -0.020813 -0.020814 -0.004346 3 O -0.037675 -0.101068 0.003472 0.002811 0.002808 -0.034169 4 C 0.367949 0.006119 -0.000189 -0.000112 -0.000112 0.370621 5 C -0.040839 -0.000000 0.000000 -0.000000 -0.000000 -0.000064 6 C 0.368152 0.000003 -0.000000 -0.000000 -0.000000 -0.000488 7 C 5.036558 -0.000083 0.000001 -0.000022 -0.000022 -0.039727 8 C -0.000083 5.248890 0.359036 0.356662 0.356672 0.000178 9 H 0.000001 0.359036 0.521289 -0.022522 -0.022520 0.000011 10 H -0.000022 0.356662 -0.022522 0.527378 -0.024706 0.000003 11 H -0.000022 0.356672 -0.022520 -0.024706 0.527366 -0.000017 12 H -0.039727 0.000178 0.000011 0.000003 -0.000017 0.590310 13 H -0.039725 0.000178 0.000011 -0.000017 0.000003 -0.046740 14 H 0.368306 -0.000015 0.000000 0.000002 0.000003 0.005722 15 H 0.368307 -0.000015 0.000000 0.000003 0.000002 -0.006463 16 H -0.040485 -0.000000 0.000000 0.000000 0.000000 0.004640 17 H -0.040486 -0.000000 0.000000 0.000000 0.000000 -0.000535 18 H 0.003940 0.000000 -0.000000 -0.000000 -0.000000 0.000004 19 H -0.004445 0.000000 0.000000 0.000000 0.000000 0.000004 20 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O 0.006139 -0.000010 -0.000010 -0.000002 -0.000002 0.000000 2 C -0.004346 -0.000065 -0.000066 -0.000002 -0.000002 -0.000000 3 O -0.034166 0.002055 0.002055 -0.000012 -0.000012 0.000000 4 C 0.370619 -0.034853 -0.034853 -0.003208 -0.003208 -0.000122 5 C -0.000064 -0.003254 -0.003254 -0.037587 -0.037586 0.373788 6 C -0.000488 -0.035669 -0.035670 0.377450 0.377450 -0.027935 7 C -0.039725 0.368306 0.368307 -0.040485 -0.040486 0.003940 8 C 0.000178 -0.000015 -0.000015 -0.000000 -0.000000 0.000000 9 H 0.000011 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000017 0.000002 0.000003 0.000000 0.000000 -0.000000 11 H 0.000003 0.000003 0.000002 0.000000 0.000000 -0.000000 12 H -0.046740 0.005722 -0.006463 0.004640 -0.000535 0.000004 13 H 0.590307 -0.006463 0.005722 -0.000535 0.004640 0.000004 14 H -0.006463 0.593400 -0.038400 0.005691 -0.005322 -0.000020 15 H 0.005722 -0.038400 0.593399 -0.005322 0.005691 -0.000020 16 H -0.000535 0.005691 -0.005322 0.603999 -0.039830 -0.002744 17 H 0.004640 -0.005322 0.005691 -0.039830 0.603999 -0.002745 18 H 0.000004 -0.000020 -0.000020 -0.002744 -0.002745 0.571016 19 H 0.000004 -0.000374 0.004567 -0.004456 0.005153 -0.030736 20 H 0.000004 0.004568 -0.000374 0.005153 -0.004455 -0.030736 19 20 1 O -0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000049 0.000049 5 C 0.378379 0.378380 6 C -0.034831 -0.034832 7 C -0.004445 -0.004446 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000004 0.000004 13 H 0.000004 0.000004 14 H -0.000374 0.004568 15 H 0.004567 -0.000374 16 H -0.004456 0.005153 17 H 0.005153 -0.004455 18 H -0.030736 -0.030736 19 H 0.574202 -0.032396 20 H -0.032396 0.574201 Mulliken charges: 1 1 O -0.469431 2 C 0.602188 3 O -0.458531 4 C -0.031604 5 C -0.440906 6 C -0.258420 7 C -0.271673 8 C -0.523397 9 H 0.181589 10 H 0.180192 11 H 0.180200 12 H 0.154911 13 H 0.154913 14 H 0.144699 15 H 0.144700 16 H 0.137248 17 H 0.137248 18 H 0.146309 19 H 0.144882 20 H 0.144882 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.469431 2 C 0.602188 3 O -0.458531 4 C 0.278219 5 C -0.004833 6 C 0.016076 7 C 0.017726 8 C 0.018584 Electronic spatial extent (au): = 3701.1908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3025 Y= -1.3134 Z= -0.8397 Tot= 2.0314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2655 YY= -51.4546 ZZ= -51.8275 XY= 2.8763 XZ= 4.8162 YZ= -4.0735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5837 YY= -2.6054 ZZ= -2.9783 XY= 2.8763 XZ= 4.8162 YZ= -4.0735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -332.0639 YYY= -17.9797 ZZZ= -280.6405 XYY= -115.6973 XXY= 0.6209 XXZ= -76.2926 XZZ= -102.7260 YZZ= -15.7980 YYZ= -96.6067 XYZ= 4.3750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3560.0747 YYYY= -170.4634 ZZZZ= -1199.7598 XXXY= -9.8360 XXXZ= -732.6421 YYYX= -32.5765 YYYZ= -71.6772 ZZZX= -746.6811 ZZZY= -88.3276 XXYY= -630.1552 XXZZ= -760.6729 YYZZ= -241.0309 XXYZ= -12.7807 YYXZ= -257.7330 ZZXY= -4.3943 N-N= 3.753454421315D+02 E-N=-1.650508473021D+03 KE= 3.827230809002D+02 B after Tr= -0.624143 -2.124439 4.362855 Rot= 0.440483 0.889202 -0.001892 0.123654 Ang= 127.73 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,4,D2,0 C,5,B5,4,A4,3,D3,0 C,4,B6,3,A5,6,D4,0 C,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,7,D6,0 H,8,B9,2,A8,9,D7,0 H,8,B10,2,A9,9,D8,0 H,4,B11,3,A10,7,D9,0 H,4,B12,3,A11,7,D10,0 H,7,B13,4,A12,6,D11,0 H,7,B14,4,A13,6,D12,0 H,6,B15,5,A14,7,D13,0 H,6,B16,5,A15,7,D14,0 H,5,B17,6,A16,17,D15,0 H,5,B18,6,A17,18,D16,0 H,5,B19,6,A18,18,D17,0 Variables: B1=1.21161128 B2=1.35280733 B3=1.4453963 B4=6.56668235 B5=1.53199026 B6=1.5207978 B7=1.51176524 B8=1.09046038 B9=1.09500523 B10=1.09500578 B11=1.09565842 B12=1.09565985 B13=1.09808253 B14=1.09808126 B15=1.09901638 B16=1.09901558 B17=1.09562721 B18=1.09674028 B19=1.09673892 A1=123.66693869 A2=115.90488899 A3=66.83959884 A4=21.00967601 A5=107.77130327 A6=125.53067254 A7=109.44097118 A8=110.15319514 A9=110.15094444 A10=108.90444973 A11=108.90587767 A12=109.00479667 A13=109.00527897 A14=109.44201904 A15=109.44310927 A16=111.26963181 A17=111.17575925 A18=111.17619776 D1=0. D2=-0.00112594 D3=-179.99626896 D4=0.00295594 D5=179.99541859 D6=-179.98944468 D7=120.91410794 D8=-120.91075722 D9=-121.57898976 D10=121.58042297 D11=-122.01670352 D12=122.01626269 D13=122.05425418 D14=-122.05469052 D15=57.94326963 D16=120.08801067 D17=-120.08849293 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Scan\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-20 20\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity \\C6H12O2 n-butyl acetate\\0,1\O,-0.2002326952,1.1509505525,2.30689780 1\C,0.0781518643,0.2028709213,1.6057209654\O,1.3389297877,-0.254600358 8,1.4289535576\C,2.3756058949,0.4614042608,2.1373393876\C,6.2298630456 ,-0.1764231957,2.1917249918\C,4.8845620091,0.4820811761,2.5134877408\C ,3.7045192091,-0.2015421148,1.8097459766\C,-0.9093721619,-0.6259976812 ,0.8162861861\H,-1.9164075305,-0.2386870824,0.9743181994\H,-0.66121976 57,-0.5944065135,-0.2497620515\H,-0.859533761,-1.6735014458,1.13138878 53\H,2.1577314308,0.4315200343,3.2107009361\H,2.3560631576,1.512329695 7,1.8280752263\H,3.8554637968,-0.1818943468,0.7222649664\H,3.657719560 4,-1.2593810235,2.100553615\H,4.7204422716,0.4669023532,3.6000747424\H ,4.9177463283,1.5419997911,2.2248589667\H,7.0536767493,0.330557043,2.7 06216013\H,6.2399561517,-1.2286082058,2.5009887407\H,6.4387182465,-0.1 455738596,1.1154982071\\Version=ES64L-G16RevC.01\HF=-386.3346988,-386. 3346269,-386.3344096,-386.3340479,-386.3335447,-386.3329058,-386.33213 97,-386.3312575,-386.330274,-386.3292098,-386.3280956,-386.3269617,-38 6.3258115,-386.3246427,-386.3234646,-386.3222918,-386.3211415,-386.320 0313,-386.3189789,-386.318001,-386.3171128,-386.316327,-386.3156527,-3 86.3150948,-386.3146535,-386.3143259,-386.3141058,-386.3139852,-386.31 39563,-386.3140136,-386.3141572,-386.3144007,-386.3147697,-386.3152606 ,-386.3158393,-386.3164712,-386.317131,-386.3178001,-386.3184634,-386. 3191077,-386.319722,-386.320297,-386.3208252,-386.3213,-386.3217164,-3 86.3220706,-386.3223599,-386.3225832,-386.3227405,-386.3228332,-386.32 28637,-386.3228331,-386.3227401,-386.3225826,-386.3223593,-386.3220702 ,-386.3217166,-386.3213007,-386.3208264,-386.3202983,-386.3197229,-386 .3191079,-386.3184629,-386.3177993,-386.3171299,-386.31647,-386.315838 ,-386.3152598,-386.3147698,-386.3144004,-386.314156,-386.3140128,-386. 313956,-386.3139854,-386.3141067,-386.3143271,-386.3146549,-386.315096 3,-386.3156539,-386.3163276,-386.3171131,-386.3180013,-386.3189797,-38 6.3200326,-386.3211431,-386.3222935,-386.3234661,-386.3246439,-386.325 8123,-386.3269617,-386.3280947,-386.3292091,-386.3302741,-386.3312581, -386.3321405,-386.3329066,-386.3335452,-386.3340481,-386.3344098,-386. 3346274,-386.3347001\RMSD=5.324e-09,7.104e-09,6.235e-09,4.392e-09,5.79 4e-09,4.594e-09,5.432e-09,5.019e-09,5.622e-09,5.056e-09,5.745e-09,6.05 2e-09,5.036e-09,8.542e-09,6.819e-09,3.677e-09,3.975e-09,3.811e-09,3.67 8e-09,6.268e-09,5.945e-09,4.389e-09,3.550e-09,4.179e-09,6.312e-09,5.54 0e-09,5.380e-09,3.722e-09,4.327e-09,2.403e-09,4.657e-09,9.889e-09,4.93 4e-09,5.970e-09,2.138e-09,5.733e-09,4.656e-09,3.705e-09,8.871e-09,9.50 4e-09,3.600e-09,3.620e-09,3.744e-09,3.661e-09,9.229e-09,7.168e-09,5.43 4e-09,7.712e-09,5.356e-09,8.139e-09,4.690e-09,2.981e-09,5.579e-09,7.84 1e-09,3.742e-09,5.747e-09,7.755e-09,7.511e-09,6.459e-09,4.612e-09,3.18 7e-09,5.115e-09,8.658e-09,7.914e-09,5.206e-09,3.121e-09,7.015e-09,6.81 8e-09,8.244e-09,8.296e-09,6.852e-09,2.840e-09,8.317e-09,3.762e-09,7.82 9e-09,4.450e-09,9.153e-09,2.798e-09,3.160e-09,9.964e-09,2.724e-09,3.81 5e-09,4.435e-09,4.653e-09,4.349e-09,5.744e-09,4.125e-09,3.122e-09,4.32 0e-09,2.686e-09,5.243e-09,2.467e-09,3.891e-09,5.495e-09,8.363e-09,4.82 9e-09,5.538e-09,6.794e-09,9.620e-09,3.808e-09,3.872e-09\PG=C01 [X(C6H1 2O2)]\\@ The archive entry for this job was punched. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 14 hours 23 minutes 56.0 seconds. Elapsed time: 0 days 1 hours 13 minutes 20.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 19:54:18 2020.