Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556251/Gau-21091.inp" -scrdir="/scratch/webmo-13362/556251/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21092. 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 23-Dec-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; ------------------------- C6H10O hexa-2,4-dien-1-ol ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4997 B2 1.34218 B3 1.46754 B4 1.34142 B5 1.49762 B6 1.42976 B7 0.9696 B8 1.10451 B9 1.10205 B10 1.08924 B11 1.09154 B12 1.09137 B13 1.09058 B14 1.09905 B15 1.09875 B16 1.09532 A1 124.88023 A2 126.1627 A3 126.60169 A4 124.14424 A5 108.50382 A6 107.48218 A7 109.48861 A8 110.01853 A9 115.38844 A10 117.94825 A11 115.64665 A12 116.23867 A13 111.19332 A14 111.31603 A15 111.63829 D1 -179.18919 D2 0. D3 179.81503 D4 125.32892 D5 169.2533 D6 -114.51761 D7 3.11979 D8 -55.85653 D9 1.04743 D10 -154.18259 D11 179.24187 D12 120.26854 D13 -121.29033 D14 -0.35354 The following ModRedundant input section has been read: D 2 3 4 5 S 50 7.2000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 estimate D2E/DX2 ! ! R2 R(1,15) 1.0991 estimate D2E/DX2 ! ! R3 R(1,16) 1.0987 estimate D2E/DX2 ! ! R4 R(1,17) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.3422 estimate D2E/DX2 ! ! R6 R(2,14) 1.0906 estimate D2E/DX2 ! ! R7 R(3,4) 1.4675 estimate D2E/DX2 ! ! R8 R(3,13) 1.0914 estimate D2E/DX2 ! ! R9 R(4,5) 1.3414 estimate D2E/DX2 ! ! R10 R(4,12) 1.0915 estimate D2E/DX2 ! ! R11 R(5,6) 1.4976 estimate D2E/DX2 ! ! R12 R(5,11) 1.0892 estimate D2E/DX2 ! ! R13 R(6,7) 1.4298 estimate D2E/DX2 ! ! R14 R(6,9) 1.1045 estimate D2E/DX2 ! ! R15 R(6,10) 1.1021 estimate D2E/DX2 ! ! R16 R(7,8) 0.9696 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.1933 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.316 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.6383 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.3946 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.9476 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.1273 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8802 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.2387 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.8769 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.1627 estimate D2E/DX2 ! ! A11 A(2,3,13) 113.5633 estimate D2E/DX2 ! ! A12 A(4,3,13) 115.6467 estimate D2E/DX2 ! ! A13 A(3,4,5) 126.6017 estimate D2E/DX2 ! ! A14 A(3,4,12) 115.4396 estimate D2E/DX2 ! ! A15 A(5,4,12) 117.9483 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.1442 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.4567 estimate D2E/DX2 ! ! A18 A(6,5,11) 115.3884 estimate D2E/DX2 ! ! A19 A(5,6,7) 108.5038 estimate D2E/DX2 ! ! A20 A(5,6,9) 109.4886 estimate D2E/DX2 ! ! A21 A(5,6,10) 110.0185 estimate D2E/DX2 ! ! A22 A(7,6,9) 110.0706 estimate D2E/DX2 ! ! A23 A(7,6,10) 111.486 estimate D2E/DX2 ! ! A24 A(9,6,10) 107.2578 estimate D2E/DX2 ! ! A25 A(6,7,8) 107.4822 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 120.2685 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -60.4896 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -121.2903 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 57.9515 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -0.3535 estimate D2E/DX2 ! ! D6 D(17,1,2,14) 178.8883 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.1892 estimate D2E/DX2 ! ! D8 D(1,2,3,13) -24.5497 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 1.5874 estimate D2E/DX2 ! ! D10 D(14,2,3,13) 156.2269 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 Scan ! ! D12 D(2,3,4,12) 178.7944 estimate D2E/DX2 ! ! D13 D(13,3,4,5) -154.1826 estimate D2E/DX2 ! ! D14 D(13,3,4,12) 24.6119 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.815 estimate D2E/DX2 ! ! D16 D(3,4,5,11) 1.0574 estimate D2E/DX2 ! ! D17 D(12,4,5,6) 1.0474 estimate D2E/DX2 ! ! D18 D(12,4,5,11) -177.7102 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 125.3289 estimate D2E/DX2 ! ! D20 D(4,5,6,9) -114.5176 estimate D2E/DX2 ! ! D21 D(4,5,6,10) 3.1198 estimate D2E/DX2 ! ! D22 D(11,5,6,7) -55.8565 estimate D2E/DX2 ! ! D23 D(11,5,6,9) 64.2969 estimate D2E/DX2 ! ! D24 D(11,5,6,10) -178.0657 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 169.2533 estimate D2E/DX2 ! ! D26 D(9,6,7,8) 49.4628 estimate D2E/DX2 ! ! D27 D(10,6,7,8) -69.4358 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= 51 Number of steps in this run= 78 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.499700 3 6 0 1.101055 0.000000 2.267242 4 6 0 1.133968 -0.016766 3.734315 5 6 0 0.075320 -0.034896 4.557932 6 6 0 0.173101 -0.055454 6.052210 7 8 0 -0.586387 1.038840 6.571737 8 1 0 -0.656808 0.915192 7.530841 9 1 0 -0.228203 -1.010776 6.434634 10 1 0 1.229099 0.002973 6.362015 11 1 0 -0.936758 -0.055748 4.155817 12 1 0 2.129853 -0.034630 4.180797 13 1 0 1.979321 -0.415635 1.770274 14 1 0 -0.978118 0.012943 1.981857 15 1 0 -0.516513 -0.885021 -0.397325 16 1 0 -0.531623 0.874699 -0.399408 17 1 0 1.018110 0.006282 -0.403893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.520458 1.342178 0.000000 4 C 3.902726 2.505926 1.467537 0.000000 5 C 4.558688 3.059358 2.510101 1.341421 0.000000 6 C 6.054939 4.556137 3.897455 2.509463 1.497615 7 O 6.679129 5.210431 4.738705 3.482082 2.376168 8 H 7.614627 6.135440 5.624334 4.299888 3.205755 9 H 6.517535 5.042550 4.489515 3.183597 2.136932 10 H 6.479655 5.015256 4.096775 2.629496 2.141811 11 H 4.260450 2.817016 2.778939 2.113550 1.089235 12 H 4.692179 3.424289 2.172860 1.091537 2.088861 13 H 2.687812 2.040508 1.091367 2.175126 3.397237 14 H 2.210122 1.090577 2.098708 2.744613 2.783556 15 H 1.099052 2.156097 3.240325 4.533034 5.062366 16 H 1.098749 2.157391 3.246808 4.544950 5.076511 17 H 1.095316 2.158762 2.672430 4.139893 5.050768 6 7 8 9 10 6 C 0.000000 7 O 1.429759 0.000000 8 H 1.953779 0.969602 0.000000 9 H 1.104505 2.085191 2.257150 0.000000 10 H 1.102055 2.100712 2.398946 1.776707 0.000000 11 H 2.197292 2.675361 3.523050 2.570435 3.092199 12 H 2.707674 3.774506 4.459869 3.404860 2.360187 13 H 4.661238 5.634927 6.473362 5.194575 4.671419 14 H 4.230574 4.719420 5.631032 4.630075 4.904864 15 H 6.539132 7.230073 8.131191 6.839196 7.037355 16 H 6.556310 6.973293 7.931341 7.095859 7.041086 17 H 6.511460 7.231874 8.160359 7.025180 6.769197 11 12 13 14 15 11 H 0.000000 12 H 3.066786 0.000000 13 H 3.784687 2.445087 0.000000 14 H 2.175438 3.807505 2.995813 0.000000 15 H 4.647085 5.355896 3.338861 2.584555 0.000000 16 H 4.666899 5.374814 3.560523 2.571460 1.759787 17 H 4.961483 4.717736 2.414320 3.110751 1.774692 16 17 16 H 0.000000 17 H 1.776469 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1001743 0.9044958 0.8510974 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 272.1732710967 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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) = -309.817749561 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.13768 -10.23166 -10.18834 -10.18619 -10.18292 Alpha occ. eigenvalues -- -10.18070 -10.18043 -1.00874 -0.80809 -0.76510 Alpha occ. eigenvalues -- -0.70353 -0.64234 -0.58154 -0.52716 -0.50095 Alpha occ. eigenvalues -- -0.47684 -0.44764 -0.41909 -0.41099 -0.39693 Alpha occ. eigenvalues -- -0.38178 -0.35395 -0.34703 -0.32766 -0.29777 Alpha occ. eigenvalues -- -0.26388 -0.21289 Alpha virt. eigenvalues -- -0.02634 0.07178 0.09498 0.11382 0.11846 Alpha virt. eigenvalues -- 0.13139 0.14830 0.15886 0.17236 0.17648 Alpha virt. eigenvalues -- 0.20329 0.21640 0.23426 0.25890 0.28163 Alpha virt. eigenvalues -- 0.35013 0.36932 0.48022 0.49685 0.51829 Alpha virt. eigenvalues -- 0.53185 0.54653 0.58117 0.58297 0.60014 Alpha virt. eigenvalues -- 0.63084 0.65165 0.65893 0.67445 0.71520 Alpha virt. eigenvalues -- 0.73291 0.74503 0.76071 0.77565 0.81807 Alpha virt. eigenvalues -- 0.83801 0.85890 0.87325 0.87677 0.89712 Alpha virt. eigenvalues -- 0.90970 0.92331 0.95295 0.96750 0.97837 Alpha virt. eigenvalues -- 0.99419 1.02659 1.03469 1.08128 1.13906 Alpha virt. eigenvalues -- 1.19428 1.20474 1.26410 1.31560 1.35087 Alpha virt. eigenvalues -- 1.42785 1.43966 1.50774 1.57142 1.63031 Alpha virt. eigenvalues -- 1.64493 1.72669 1.77195 1.78380 1.81313 Alpha virt. eigenvalues -- 1.84476 1.88898 1.94086 1.97270 1.98038 Alpha virt. eigenvalues -- 2.04575 2.08270 2.10902 2.15745 2.17881 Alpha virt. eigenvalues -- 2.23928 2.26752 2.31218 2.36417 2.37119 Alpha virt. eigenvalues -- 2.39492 2.45672 2.47994 2.50512 2.57420 Alpha virt. eigenvalues -- 2.68596 2.72544 2.76305 2.86407 2.96509 Alpha virt. eigenvalues -- 3.14323 3.71303 4.08877 4.15057 4.20232 Alpha virt. eigenvalues -- 4.33201 4.39470 4.53375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102418 0.365853 -0.020359 0.005361 0.000242 -0.000003 2 C 0.365853 4.879472 0.669890 -0.040009 -0.016856 0.000119 3 C -0.020359 0.669890 4.859283 0.410119 -0.037222 0.005140 4 C 0.005361 -0.040009 0.410119 4.856790 0.653548 -0.011514 5 C 0.000242 -0.016856 -0.037222 0.653548 4.915853 0.383254 6 C -0.000003 0.000119 0.005140 -0.011514 0.383254 4.851748 7 O -0.000000 0.000003 -0.000070 0.000065 -0.048002 0.227408 8 H -0.000000 -0.000000 0.000005 -0.000067 0.006273 -0.017797 9 H -0.000000 0.000014 -0.000257 -0.001310 -0.033532 0.351247 10 H 0.000000 0.000009 0.000276 -0.001847 -0.052729 0.361665 11 H -0.000036 0.004422 -0.013101 -0.039812 0.353619 -0.052388 12 H -0.000161 0.005729 -0.041927 0.356287 -0.056278 -0.011989 13 H -0.012193 -0.057978 0.359343 -0.042552 0.005213 -0.000152 14 H -0.056312 0.363328 -0.047036 -0.013261 0.004971 -0.000061 15 H 0.362377 -0.032304 -0.001497 -0.000098 0.000005 -0.000000 16 H 0.369636 -0.028442 -0.001071 -0.000160 0.000013 -0.000000 17 H 0.373356 -0.037307 -0.004215 0.000117 0.000012 0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000036 -0.000161 2 C 0.000003 -0.000000 0.000014 0.000009 0.004422 0.005729 3 C -0.000070 0.000005 -0.000257 0.000276 -0.013101 -0.041927 4 C 0.000065 -0.000067 -0.001310 -0.001847 -0.039812 0.356287 5 C -0.048002 0.006273 -0.033532 -0.052729 0.353619 -0.056278 6 C 0.227408 -0.017797 0.351247 0.361665 -0.052388 -0.011989 7 O 8.284494 0.224351 -0.042135 -0.037851 0.003670 0.000042 8 H 0.224351 0.406974 -0.005648 -0.002099 -0.000196 -0.000013 9 H -0.042135 -0.005648 0.666077 -0.055723 -0.002916 0.000185 10 H -0.037851 -0.002099 -0.055723 0.648599 0.005726 0.008242 11 H 0.003670 -0.000196 -0.002916 0.005726 0.596066 0.006613 12 H 0.000042 -0.000013 0.000185 0.008242 0.006613 0.618074 13 H 0.000000 -0.000000 0.000006 -0.000007 0.000044 -0.005242 14 H -0.000002 -0.000000 0.000005 -0.000000 0.005139 0.000060 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000005 0.000003 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000003 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000006 13 14 15 16 17 1 C -0.012193 -0.056312 0.362377 0.369636 0.373356 2 C -0.057978 0.363328 -0.032304 -0.028442 -0.037307 3 C 0.359343 -0.047036 -0.001497 -0.001071 -0.004215 4 C -0.042552 -0.013261 -0.000098 -0.000160 0.000117 5 C 0.005213 0.004971 0.000005 0.000013 0.000012 6 C -0.000152 -0.000061 -0.000000 -0.000000 0.000000 7 O 0.000000 -0.000002 0.000000 -0.000000 0.000000 8 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 H 0.000006 0.000005 -0.000000 0.000000 -0.000000 10 H -0.000007 -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000044 0.005139 0.000005 0.000000 0.000002 12 H -0.005242 0.000060 0.000003 0.000003 -0.000006 13 H 0.617497 0.007645 0.000208 0.000129 0.007203 14 H 0.007645 0.603192 0.000830 -0.001727 0.004567 15 H 0.000208 0.000830 0.579365 -0.037090 -0.026455 16 H 0.000129 -0.001727 -0.037090 0.566542 -0.029404 17 H 0.007203 0.004567 -0.026455 -0.029404 0.557194 Mulliken charges: 1 1 C -0.490179 2 C -0.075944 3 C -0.137302 4 C -0.131657 5 C -0.078384 6 C -0.086677 7 O -0.611975 8 H 0.388216 9 H 0.123988 10 H 0.125739 11 H 0.133144 12 H 0.120377 13 H 0.120834 14 H 0.128660 15 H 0.154653 16 H 0.161570 17 H 0.154935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019020 2 C 0.052716 3 C -0.016468 4 C -0.011280 5 C 0.054760 6 C 0.163051 7 O -0.223758 Electronic spatial extent (au): = 3811.6218 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2424 Y= -1.4388 Z= 0.4312 Tot= 1.5215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6487 YY= -47.2112 ZZ= -28.7038 XY= 0.2665 XZ= 1.8225 YZ= -7.1174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4608 YY= -8.0233 ZZ= 10.4841 XY= 0.2665 XZ= 1.8225 YZ= -7.1174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4593 YYY= -16.2127 ZZZ= -268.8716 XYY= -12.5638 XXY= -6.2477 XXZ= -145.3397 XZZ= -5.0208 YZZ= -38.2679 YYZ= -167.3951 XYZ= 3.3134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.9798 YYYY= -99.0133 ZZZZ= -2777.7762 XXXY= 10.9270 XXXZ= -68.1072 YYYX= 13.6783 YYYZ= -113.5049 ZZZX= -99.2289 ZZZY= -229.9916 XXYY= -49.8979 XXZZ= -780.0387 YYZZ= -864.3480 XXYZ= -37.1412 YYXZ= -28.0627 ZZXY= 21.4946 N-N= 2.721732710967D+02 E-N=-1.264459506231D+03 KE= 3.068853914216D+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 6 0.000088179 -0.006066030 0.000576518 2 6 -0.005404297 0.006627244 -0.000992468 3 6 -0.003427037 -0.031738305 -0.000867801 4 6 0.000370973 0.000953275 0.000678745 5 6 0.000998717 0.000509022 0.001736492 6 6 -0.000274197 -0.000754426 -0.000550762 7 8 -0.000056302 0.000008235 -0.000049443 8 1 0.000017717 -0.000018242 0.000052877 9 1 -0.000004791 -0.000038716 0.000203954 10 1 -0.000033140 0.000005116 -0.000120858 11 1 -0.000218743 0.001604868 0.001191859 12 1 -0.000514262 0.001494678 -0.000247807 13 1 0.010057066 0.018701906 0.000017214 14 1 -0.001369886 0.008243247 -0.001841832 15 1 -0.000745194 0.000069487 -0.000853597 16 1 0.000470103 0.000150827 0.000860850 17 1 0.000045095 0.000247813 0.000206061 ------------------------------------------------------------------- Cartesian Forces: Max 0.031738305 RMS 0.005723996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012526550 RMS 0.003161939 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 1 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00770 0.00797 0.01298 0.01628 0.01672 Eigenvalues --- 0.01680 0.02227 0.02854 0.02864 0.06494 Eigenvalues --- 0.07092 0.07233 0.07541 0.11251 0.13867 Eigenvalues --- 0.15227 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22001 Eigenvalues --- 0.22001 0.22005 0.22263 0.32409 0.32629 Eigenvalues --- 0.33189 0.33456 0.33787 0.33821 0.34206 Eigenvalues --- 0.34636 0.34655 0.34746 0.34901 0.36037 Eigenvalues --- 0.41024 0.53458 0.56720 0.568881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28852091D-02 EMin= 7.69911440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05691291 RMS(Int)= 0.01969677 Iteration 2 RMS(Cart)= 0.01678763 RMS(Int)= 0.00263900 Iteration 3 RMS(Cart)= 0.00080650 RMS(Int)= 0.00257176 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00257176 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00257176 Iteration 1 RMS(Cart)= 0.00031595 RMS(Int)= 0.00017979 Iteration 2 RMS(Cart)= 0.00015936 RMS(Int)= 0.00020100 Iteration 3 RMS(Cart)= 0.00008038 RMS(Int)= 0.00022497 Iteration 4 RMS(Cart)= 0.00004054 RMS(Int)= 0.00023941 Iteration 5 RMS(Cart)= 0.00002045 RMS(Int)= 0.00024719 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00025122 Iteration 7 RMS(Cart)= 0.00000520 RMS(Int)= 0.00025327 Iteration 8 RMS(Cart)= 0.00000263 RMS(Int)= 0.00025432 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00025485 Iteration 10 RMS(Cart)= 0.00000067 RMS(Int)= 0.00025512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 -0.00079 0.00000 -0.00234 -0.00234 2.83168 R2 2.07691 0.00060 0.00000 0.00172 0.00172 2.07863 R3 2.07633 -0.00042 0.00000 -0.00120 -0.00120 2.07514 R4 2.06985 -0.00003 0.00000 -0.00009 -0.00009 2.06976 R5 2.53635 0.00684 0.00000 0.01179 0.01179 2.54814 R6 2.06089 0.00051 0.00000 0.00142 0.00142 2.06231 R7 2.77324 0.00286 0.00000 0.00766 0.00766 2.78090 R8 2.06238 0.00096 0.00000 0.00268 0.00268 2.06506 R9 2.53492 0.00116 0.00000 0.00199 0.00199 2.53691 R10 2.06271 -0.00060 0.00000 -0.00166 -0.00166 2.06105 R11 2.83008 -0.00048 0.00000 -0.00140 -0.00140 2.82868 R12 2.05836 -0.00027 0.00000 -0.00074 -0.00074 2.05762 R13 2.70185 0.00001 0.00000 0.00003 0.00003 2.70189 R14 2.08721 0.00011 0.00000 0.00031 0.00031 2.08752 R15 2.08258 -0.00007 0.00000 -0.00019 -0.00019 2.08239 R16 1.83228 0.00005 0.00000 0.00010 0.00010 1.83238 A1 1.94069 0.00144 0.00000 0.01012 0.01012 1.95081 A2 1.94283 -0.00146 0.00000 -0.01028 -0.01029 1.93254 A3 1.94846 -0.00026 0.00000 -0.00141 -0.00145 1.94701 A4 1.85694 -0.00003 0.00000 -0.00031 -0.00029 1.85665 A5 1.88404 0.00008 0.00000 0.00387 0.00384 1.88788 A6 1.88718 0.00025 0.00000 -0.00182 -0.00187 1.88531 A7 2.17957 -0.00138 0.00000 -0.00602 -0.00620 2.17337 A8 2.02875 -0.00159 0.00000 -0.01033 -0.01051 2.01824 A9 2.07479 0.00296 0.00000 0.01595 0.01577 2.09056 A10 2.20195 0.00127 0.00000 0.02409 0.01267 2.21462 A11 1.98205 0.00742 0.00000 0.07602 0.06501 2.04707 A12 2.01841 -0.00419 0.00000 0.00489 -0.00707 2.01135 A13 2.20962 0.00498 0.00000 0.02170 0.02074 2.23036 A14 2.01480 -0.00254 0.00000 -0.01061 -0.01161 2.00319 A15 2.05859 -0.00242 0.00000 -0.00962 -0.01054 2.04804 A16 2.16673 -0.00045 0.00000 -0.00188 -0.00189 2.16483 A17 2.10237 0.00144 0.00000 0.00803 0.00802 2.11039 A18 2.01391 -0.00099 0.00000 -0.00600 -0.00601 2.00790 A19 1.89375 -0.00000 0.00000 -0.00001 -0.00001 1.89374 A20 1.91094 0.00023 0.00000 0.00178 0.00178 1.91272 A21 1.92019 -0.00017 0.00000 -0.00126 -0.00126 1.91893 A22 1.92109 -0.00011 0.00000 -0.00049 -0.00049 1.92060 A23 1.94580 0.00007 0.00000 0.00015 0.00015 1.94595 A24 1.87200 -0.00002 0.00000 -0.00013 -0.00013 1.87187 A25 1.87592 -0.00004 0.00000 -0.00022 -0.00022 1.87570 D1 2.09908 0.00113 0.00000 0.03591 0.03583 2.13491 D2 -1.05574 0.00010 0.00000 0.00030 0.00043 -1.05531 D3 -2.11692 0.00109 0.00000 0.03543 0.03529 -2.08162 D4 1.01145 0.00006 0.00000 -0.00018 -0.00010 1.01134 D5 -0.00617 0.00021 0.00000 0.02495 0.02486 0.01868 D6 3.12219 -0.00082 0.00000 -0.01065 -0.01054 3.11165 D7 -3.12744 0.00062 0.00000 0.00267 -0.00079 -3.12823 D8 -0.42847 0.01144 0.00000 0.27795 0.28112 -0.14735 D9 0.02771 0.00170 0.00000 0.03934 0.03617 0.06387 D10 2.72667 0.01253 0.00000 0.31461 0.31808 3.04475 D11 -0.00000 0.00554 0.00000 0.00000 -0.00000 -0.00000 D12 3.12055 0.00655 0.00000 0.08487 0.08382 -3.07882 D13 -2.69099 -0.00805 0.00000 -0.29588 -0.29272 -2.98371 D14 0.42956 -0.00704 0.00000 -0.21101 -0.20890 0.22065 D15 3.13836 -0.00046 0.00000 0.02126 0.02074 -3.12408 D16 0.01846 -0.00070 0.00000 0.01255 0.01200 0.03045 D17 0.01828 -0.00150 0.00000 -0.06550 -0.06494 -0.04666 D18 -3.10163 -0.00174 0.00000 -0.07420 -0.07368 3.10787 D19 2.18740 -0.00012 0.00000 -0.00370 -0.00368 2.18372 D20 -1.99871 -0.00012 0.00000 -0.00324 -0.00323 -2.00194 D21 0.05445 -0.00010 0.00000 -0.00308 -0.00307 0.05138 D22 -0.97488 0.00014 0.00000 0.00477 0.00475 -0.97013 D23 1.12219 0.00014 0.00000 0.00522 0.00521 1.12740 D24 -3.10783 0.00016 0.00000 0.00538 0.00537 -3.10246 D25 2.95403 0.00014 0.00000 0.00138 0.00138 2.95541 D26 0.86329 -0.00008 0.00000 -0.00049 -0.00049 0.86280 D27 -1.21188 -0.00003 0.00000 -0.00010 -0.00010 -1.21199 Item Value Threshold Converged? Maximum Force 0.011243 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.377605 0.001800 NO RMS Displacement 0.067713 0.001200 NO Predicted change in Energy=-8.746846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010614 -0.022839 -0.021598 2 6 0 -0.023113 -0.024762 1.476481 3 6 0 1.070035 -0.051621 2.265493 4 6 0 1.097291 -0.070643 3.736707 5 6 0 0.051929 -0.065146 4.578981 6 6 0 0.177793 -0.064222 6.070553 7 8 0 -0.556319 1.048635 6.587169 8 1 0 -0.608987 0.941177 7.549410 9 1 0 -0.228658 -1.007498 6.477148 10 1 0 1.240449 -0.015471 6.358108 11 1 0 -0.969776 -0.073054 4.202633 12 1 0 2.094756 -0.029465 4.175918 13 1 0 2.034871 -0.215815 1.779375 14 1 0 -1.014845 0.045336 1.926541 15 1 0 -0.546150 -0.872582 -0.443339 16 1 0 -0.461658 0.885048 -0.419792 17 1 0 1.037185 -0.065073 -0.401044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498460 0.000000 3 C 2.520712 1.348420 0.000000 4 C 3.912544 2.523099 1.471588 0.000000 5 C 4.600958 3.103669 2.527637 1.342474 0.000000 6 C 6.094584 4.598631 3.908290 2.508457 1.496873 7 O 6.719023 5.249345 4.746838 3.480279 2.375562 8 H 7.657244 6.177115 5.632454 4.297892 3.205144 9 H 6.577271 5.100459 4.509804 3.185256 2.137708 10 H 6.497169 5.042515 4.096321 2.625888 2.140174 11 H 4.336798 2.886244 2.813148 2.118929 1.088844 12 H 4.686452 3.431086 2.168010 1.090661 2.082517 13 H 2.716313 2.088910 1.092785 2.175150 3.434029 14 H 2.202603 1.091329 2.114477 2.784109 2.861057 15 H 1.099962 2.162886 3.259418 4.562541 5.121850 16 H 1.098115 2.148471 3.230199 4.540941 5.114134 17 H 1.095267 2.156608 2.666774 4.138191 5.076551 6 7 8 9 10 6 C 0.000000 7 O 1.429777 0.000000 8 H 1.953681 0.969654 0.000000 9 H 1.104668 2.084982 2.256487 0.000000 10 H 1.101955 2.100753 2.398914 1.776673 0.000000 11 H 2.192286 2.667423 3.515644 2.568240 3.087797 12 H 2.695478 3.742276 4.430894 3.413277 2.343500 13 H 4.678240 5.606067 6.451505 5.274409 4.651456 14 H 4.313608 4.789395 5.708231 4.736514 4.972810 15 H 6.603660 7.288294 8.196201 6.929079 7.084227 16 H 6.590492 7.009510 7.970761 7.155682 7.046136 17 H 6.528409 7.253601 8.181207 7.056914 6.762390 11 12 13 14 15 11 H 0.000000 12 H 3.064959 0.000000 13 H 3.862702 2.404523 0.000000 14 H 2.279614 3.838608 3.064412 0.000000 15 H 4.733261 5.387279 3.468929 2.584295 0.000000 16 H 4.747942 5.337802 3.504409 2.552726 1.759817 17 H 5.022131 4.697692 2.402566 3.104943 1.777866 16 17 16 H 0.000000 17 H 1.774714 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2640908 0.8924178 0.8425205 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4487481868 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.91D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.022680 -0.034456 0.003918 Rot= 0.999967 0.000781 -0.000647 0.008062 Ang= 0.93 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) = -309.825570077 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166491 -0.001391465 -0.000346955 2 6 0.004269558 0.003898034 0.002757842 3 6 -0.005974912 -0.013987875 -0.000936789 4 6 0.000442688 0.006808863 -0.001756006 5 6 0.000207717 -0.000861980 -0.000533389 6 6 0.000219362 -0.000343329 -0.000083091 7 8 -0.000059118 0.000002895 -0.000009073 8 1 -0.000021054 -0.000018221 -0.000021509 9 1 0.000072652 0.000001795 -0.000013154 10 1 0.000087570 -0.000029168 0.000098703 11 1 -0.000340723 0.000106417 -0.000032228 12 1 0.000239297 -0.001729069 -0.000012021 13 1 -0.000255169 0.006227271 0.000788858 14 1 0.000927101 0.000863665 0.000450523 15 1 0.000229014 0.000319646 0.000505522 16 1 -0.000136087 0.000346091 -0.000654088 17 1 -0.000074387 -0.000213570 -0.000203143 ------------------------------------------------------------------- Cartesian Forces: Max 0.013987875 RMS 0.002699974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754397 RMS 0.001183515 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 1 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.82D-03 DEPred=-8.75D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-01 DXNew= 5.0454D-01 1.7429D+00 Trust test= 8.94D-01 RLast= 5.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00797 0.01298 0.01544 0.01664 Eigenvalues --- 0.01683 0.02381 0.02863 0.03100 0.06495 Eigenvalues --- 0.07097 0.07261 0.07538 0.11252 0.13868 Eigenvalues --- 0.15676 0.15984 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.21953 0.22002 Eigenvalues --- 0.22004 0.22026 0.22059 0.32423 0.32628 Eigenvalues --- 0.33189 0.33456 0.33794 0.33830 0.34206 Eigenvalues --- 0.34635 0.34696 0.34761 0.34904 0.36232 Eigenvalues --- 0.41024 0.53458 0.56884 0.578301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03985636D-03 EMin= 7.70941095D-03 Quartic linear search produced a step of 0.30923. Iteration 1 RMS(Cart)= 0.03953456 RMS(Int)= 0.00230835 Iteration 2 RMS(Cart)= 0.00306731 RMS(Int)= 0.00139798 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00139798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00139798 Iteration 1 RMS(Cart)= 0.00015310 RMS(Int)= 0.00008816 Iteration 2 RMS(Cart)= 0.00007744 RMS(Int)= 0.00009857 Iteration 3 RMS(Cart)= 0.00003917 RMS(Int)= 0.00011036 Iteration 4 RMS(Cart)= 0.00001981 RMS(Int)= 0.00011749 Iteration 5 RMS(Cart)= 0.00001002 RMS(Int)= 0.00012133 Iteration 6 RMS(Cart)= 0.00000507 RMS(Int)= 0.00012333 Iteration 7 RMS(Cart)= 0.00000256 RMS(Int)= 0.00012436 Iteration 8 RMS(Cart)= 0.00000130 RMS(Int)= 0.00012488 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00012515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83168 0.00070 -0.00072 0.00346 0.00274 2.83442 R2 2.07863 -0.00056 0.00053 -0.00262 -0.00208 2.07654 R3 2.07514 0.00058 -0.00037 0.00257 0.00220 2.07734 R4 2.06976 0.00001 -0.00003 0.00006 0.00003 2.06979 R5 2.54814 -0.00575 0.00365 -0.01641 -0.01277 2.53538 R6 2.06231 -0.00060 0.00044 -0.00264 -0.00220 2.06011 R7 2.78090 -0.00240 0.00237 -0.01075 -0.00839 2.77251 R8 2.06506 -0.00151 0.00083 -0.00642 -0.00559 2.05948 R9 2.53691 -0.00051 0.00062 -0.00170 -0.00109 2.53582 R10 2.06105 0.00015 -0.00051 0.00101 0.00050 2.06155 R11 2.82868 -0.00000 -0.00043 0.00037 -0.00006 2.82862 R12 2.05762 0.00033 -0.00023 0.00143 0.00121 2.05882 R13 2.70189 0.00002 0.00001 0.00005 0.00006 2.70194 R14 2.08752 -0.00003 0.00010 -0.00021 -0.00012 2.08740 R15 2.08239 0.00011 -0.00006 0.00048 0.00042 2.08281 R16 1.83238 -0.00002 0.00003 -0.00007 -0.00004 1.83234 A1 1.95081 -0.00071 0.00313 -0.00990 -0.00676 1.94405 A2 1.93254 0.00080 -0.00318 0.01065 0.00746 1.94000 A3 1.94701 0.00027 -0.00045 0.00263 0.00216 1.94917 A4 1.85665 -0.00007 -0.00009 -0.00054 -0.00061 1.85604 A5 1.88788 -0.00003 0.00119 -0.00359 -0.00241 1.88547 A6 1.88531 -0.00028 -0.00058 0.00062 0.00000 1.88531 A7 2.17337 0.00039 -0.00192 0.00431 0.00221 2.17559 A8 2.01824 0.00066 -0.00325 0.00924 0.00581 2.02405 A9 2.09056 -0.00104 0.00488 -0.01186 -0.00716 2.08339 A10 2.21462 0.00119 0.00392 0.00794 0.00544 2.22007 A11 2.04707 0.00027 0.02010 -0.00509 0.00862 2.05568 A12 2.01135 -0.00094 -0.00219 0.00465 -0.00396 2.00738 A13 2.23036 0.00002 0.00641 -0.00507 0.00072 2.23108 A14 2.00319 -0.00006 -0.00359 0.00380 -0.00041 2.00279 A15 2.04804 0.00012 -0.00326 0.00508 0.00121 2.04925 A16 2.16483 -0.00046 -0.00059 -0.00220 -0.00282 2.16201 A17 2.11039 0.00032 0.00248 -0.00024 0.00221 2.11260 A18 2.00790 0.00014 -0.00186 0.00227 0.00038 2.00829 A19 1.89374 -0.00010 -0.00000 -0.00046 -0.00046 1.89327 A20 1.91272 -0.00002 0.00055 -0.00107 -0.00052 1.91220 A21 1.91893 0.00012 -0.00039 0.00168 0.00129 1.92021 A22 1.92060 0.00002 -0.00015 -0.00018 -0.00033 1.92027 A23 1.94595 0.00004 0.00005 0.00069 0.00073 1.94668 A24 1.87187 -0.00006 -0.00004 -0.00068 -0.00072 1.87115 A25 1.87570 -0.00001 -0.00007 -0.00003 -0.00010 1.87560 D1 2.13491 -0.00020 0.01108 -0.02174 -0.01072 2.12419 D2 -1.05531 0.00012 0.00013 0.01854 0.01876 -1.03655 D3 -2.08162 -0.00021 0.01091 -0.02179 -0.01098 -2.09260 D4 1.01134 0.00010 -0.00003 0.01849 0.01851 1.02985 D5 0.01868 0.00015 0.00769 -0.01201 -0.00440 0.01429 D6 3.11165 0.00047 -0.00326 0.02826 0.02509 3.13674 D7 -3.12823 -0.00052 -0.00024 -0.00886 -0.01049 -3.13872 D8 -0.14735 0.00355 0.08693 0.05036 0.13846 -0.00890 D9 0.06387 -0.00089 0.01118 -0.05127 -0.04125 0.02262 D10 3.04475 0.00318 0.09836 0.00795 0.10769 -3.13074 D11 -0.00000 0.00259 -0.00000 0.00000 0.00000 -0.00000 D12 -3.07882 0.00100 0.02592 -0.07531 -0.04988 -3.12869 D13 -2.98371 -0.00149 -0.09052 -0.05739 -0.14639 -3.13010 D14 0.22065 -0.00309 -0.06460 -0.13270 -0.19627 0.02439 D15 -3.12408 -0.00114 0.00641 -0.04764 -0.04150 3.11761 D16 0.03045 -0.00096 0.00371 -0.03083 -0.02739 0.00306 D17 -0.04666 0.00048 -0.02008 0.02929 0.00948 -0.03718 D18 3.10787 0.00066 -0.02279 0.04610 0.02359 3.13146 D19 2.18372 0.00016 -0.00114 0.01442 0.01328 2.19700 D20 -2.00194 0.00011 -0.00100 0.01329 0.01229 -1.98965 D21 0.05138 0.00010 -0.00095 0.01281 0.01187 0.06325 D22 -0.97013 -0.00001 0.00147 -0.00152 -0.00005 -0.97018 D23 1.12740 -0.00005 0.00161 -0.00265 -0.00104 1.12636 D24 -3.10246 -0.00007 0.00166 -0.00312 -0.00147 -3.10393 D25 2.95541 -0.00008 0.00043 -0.00304 -0.00261 2.95280 D26 0.86280 -0.00001 -0.00015 -0.00135 -0.00150 0.86130 D27 -1.21199 0.00003 -0.00003 -0.00082 -0.00085 -1.21283 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.219397 0.001800 NO RMS Displacement 0.039023 0.001200 NO Predicted change in Energy=-9.528924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015416 -0.037378 -0.023609 2 6 0 -0.022969 -0.032586 1.475800 3 6 0 1.060371 -0.061813 2.266738 4 6 0 1.087956 -0.062358 3.733630 5 6 0 0.044148 -0.033974 4.576456 6 6 0 0.174437 -0.067112 6.067248 7 8 0 -0.530893 1.052547 6.608748 8 1 0 -0.585586 0.925537 7.568469 9 1 0 -0.254767 -1.008093 6.455178 10 1 0 1.238698 -0.051771 6.353439 11 1 0 -0.979018 -0.009179 4.202977 12 1 0 2.086975 -0.076567 4.171666 13 1 0 2.038401 -0.099715 1.787420 14 1 0 -1.013827 0.015805 1.927812 15 1 0 -0.536736 -0.893351 -0.435832 16 1 0 -0.459497 0.864417 -0.435479 17 1 0 1.042305 -0.082405 -0.401917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499908 0.000000 3 C 2.517582 1.341664 0.000000 4 C 3.907404 2.516512 1.467151 0.000000 5 C 4.600156 3.101382 2.523545 1.341900 0.000000 6 C 6.093005 4.595819 3.902407 2.506055 1.496841 7 O 6.743482 5.270926 4.756781 3.482813 2.375166 8 H 7.676461 6.193154 5.638473 4.299148 3.204586 9 H 6.556674 5.079326 4.490887 3.178702 2.137255 10 H 6.493332 5.038207 4.090602 2.624164 2.141246 11 H 4.342088 2.889995 2.812632 2.120259 1.089482 12 H 4.679020 3.423666 2.163997 1.090925 2.082981 13 H 2.715912 2.085871 1.089828 2.166212 3.429298 14 H 2.206856 1.090163 2.103139 2.772107 2.852561 15 H 1.098858 2.158521 3.247475 4.551328 5.118495 16 H 1.099279 2.155959 3.235719 4.542575 5.116664 17 H 1.095283 2.159424 2.668796 4.135847 5.077683 6 7 8 9 10 6 C 0.000000 7 O 1.429807 0.000000 8 H 1.953625 0.969632 0.000000 9 H 1.104605 2.084722 2.255611 0.000000 10 H 1.102176 2.101464 2.399883 1.776328 0.000000 11 H 2.193016 2.667548 3.514971 2.568031 3.089428 12 H 2.692790 3.750666 4.436785 3.400871 2.341008 13 H 4.668227 5.583384 6.430939 5.279369 4.635769 14 H 4.307410 4.818633 5.729574 4.703360 4.966348 15 H 6.593822 7.308397 8.208507 6.897732 7.067859 16 H 6.599626 7.047101 8.005174 7.143484 7.057809 17 H 6.527137 7.274098 8.197136 7.039819 6.758280 11 12 13 14 15 11 H 0.000000 12 H 3.066894 0.000000 13 H 3.866256 2.384853 0.000000 14 H 2.275569 3.828628 3.057638 0.000000 15 H 4.742987 5.364703 3.493428 2.577013 0.000000 16 H 4.748510 5.347500 3.479989 2.571491 1.759465 17 H 5.029529 4.691379 2.405349 3.108852 1.775431 16 17 16 H 0.000000 17 H 1.775671 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4739892 0.8889781 0.8410833 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6116487155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.83D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.007737 -0.004791 0.004309 Rot= 0.999997 0.000613 -0.000642 0.002058 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) = -309.826577610 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304025 0.000465939 0.000121711 2 6 -0.000404682 0.001150936 -0.001563921 3 6 0.000175342 -0.001802016 0.001023280 4 6 0.000733776 0.001822133 0.000141254 5 6 -0.000194334 -0.001404374 0.000329326 6 6 -0.000151938 0.000333981 -0.000180994 7 8 0.000026309 -0.000059158 0.000251561 8 1 -0.000038143 0.000052130 0.000024325 9 1 0.000039249 -0.000095417 -0.000081592 10 1 -0.000027495 0.000066728 -0.000027697 11 1 0.000128170 0.000599310 0.000073694 12 1 -0.000129573 -0.000256855 0.000079077 13 1 0.000383511 0.000073245 -0.000289073 14 1 -0.000297319 -0.000678272 -0.000081428 15 1 -0.000047262 -0.000124897 0.000112147 16 1 0.000072067 -0.000145816 -0.000069543 17 1 0.000036346 0.000002404 0.000137872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822133 RMS 0.000563373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570804 RMS 0.000309020 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 1 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.01D-03 DEPred=-9.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5259D-01 Trust test= 1.06D+00 RLast= 3.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00794 0.01298 0.01323 0.01663 Eigenvalues --- 0.01711 0.02333 0.02855 0.03324 0.06495 Eigenvalues --- 0.07104 0.07232 0.07538 0.11252 0.13867 Eigenvalues --- 0.15737 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16173 0.21942 0.21987 Eigenvalues --- 0.22001 0.22012 0.22062 0.32444 0.32628 Eigenvalues --- 0.33189 0.33456 0.33795 0.33837 0.34206 Eigenvalues --- 0.34635 0.34719 0.34807 0.34915 0.36443 Eigenvalues --- 0.41024 0.53458 0.56880 0.591681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.79326362D-05 EMin= 7.71132044D-03 Quartic linear search produced a step of 0.04999. Iteration 1 RMS(Cart)= 0.01298961 RMS(Int)= 0.00010476 Iteration 2 RMS(Cart)= 0.00010971 RMS(Int)= 0.00004398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004398 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83442 -0.00031 0.00014 -0.00105 -0.00092 2.83350 R2 2.07654 0.00008 -0.00010 0.00028 0.00018 2.07672 R3 2.07734 -0.00012 0.00011 -0.00043 -0.00032 2.07702 R4 2.06979 -0.00001 0.00000 -0.00004 -0.00004 2.06974 R5 2.53538 0.00157 -0.00064 0.00315 0.00251 2.53789 R6 2.06011 0.00021 -0.00011 0.00066 0.00055 2.06066 R7 2.77251 0.00062 -0.00042 0.00196 0.00154 2.77405 R8 2.05948 0.00047 -0.00028 0.00152 0.00124 2.06072 R9 2.53582 0.00040 -0.00005 0.00077 0.00071 2.53653 R10 2.06155 -0.00008 0.00002 -0.00027 -0.00024 2.06131 R11 2.82862 -0.00003 -0.00000 -0.00011 -0.00012 2.82850 R12 2.05882 -0.00013 0.00006 -0.00042 -0.00036 2.05846 R13 2.70194 0.00010 0.00000 0.00027 0.00027 2.70221 R14 2.08740 0.00004 -0.00001 0.00012 0.00012 2.08752 R15 2.08281 -0.00003 0.00002 -0.00011 -0.00009 2.08272 R16 1.83234 0.00002 -0.00000 0.00004 0.00004 1.83238 A1 1.94405 -0.00023 -0.00034 -0.00150 -0.00184 1.94220 A2 1.94000 0.00028 0.00037 0.00199 0.00236 1.94236 A3 1.94917 -0.00021 0.00011 -0.00160 -0.00149 1.94768 A4 1.85604 0.00002 -0.00003 0.00049 0.00046 1.85650 A5 1.88547 0.00014 -0.00012 0.00038 0.00025 1.88572 A6 1.88531 0.00001 0.00000 0.00036 0.00036 1.88567 A7 2.17559 0.00014 0.00011 0.00068 0.00074 2.17633 A8 2.02405 -0.00027 0.00029 -0.00169 -0.00145 2.02260 A9 2.08339 0.00013 -0.00036 0.00127 0.00086 2.08426 A10 2.22007 0.00079 0.00027 0.00366 0.00374 2.22380 A11 2.05568 -0.00049 0.00043 -0.00241 -0.00217 2.05351 A12 2.00738 -0.00030 -0.00020 -0.00114 -0.00154 2.00585 A13 2.23108 0.00017 0.00004 0.00090 0.00089 2.23197 A14 2.00279 0.00004 -0.00002 0.00046 0.00039 2.00318 A15 2.04925 -0.00021 0.00006 -0.00123 -0.00121 2.04804 A16 2.16201 0.00006 -0.00014 0.00041 0.00024 2.16225 A17 2.11260 -0.00000 0.00011 0.00015 0.00023 2.11283 A18 2.00829 -0.00006 0.00002 -0.00024 -0.00025 2.00803 A19 1.89327 0.00045 -0.00002 0.00230 0.00228 1.89555 A20 1.91220 -0.00021 -0.00003 -0.00132 -0.00135 1.91085 A21 1.92021 -0.00012 0.00006 -0.00061 -0.00055 1.91967 A22 1.92027 -0.00006 -0.00002 0.00012 0.00010 1.92037 A23 1.94668 -0.00013 0.00004 -0.00039 -0.00035 1.94633 A24 1.87115 0.00006 -0.00004 -0.00017 -0.00021 1.87094 A25 1.87560 0.00012 -0.00000 0.00079 0.00078 1.87638 D1 2.12419 -0.00020 -0.00054 -0.01034 -0.01087 2.11331 D2 -1.03655 0.00005 0.00094 0.00492 0.00585 -1.03069 D3 -2.09260 -0.00014 -0.00055 -0.00941 -0.00996 -2.10256 D4 1.02985 0.00011 0.00093 0.00585 0.00677 1.03662 D5 0.01429 -0.00008 -0.00022 -0.00867 -0.00889 0.00540 D6 3.13674 0.00017 0.00125 0.00659 0.00784 -3.13861 D7 -3.13872 -0.00038 -0.00052 -0.01042 -0.01095 3.13351 D8 -0.00890 -0.00002 0.00692 0.00199 0.00892 0.00002 D9 0.02262 -0.00063 -0.00206 -0.02613 -0.02821 -0.00559 D10 -3.13074 -0.00028 0.00538 -0.01373 -0.00833 -3.13907 D11 -0.00000 0.00029 0.00000 0.00000 -0.00000 -0.00000 D12 -3.12869 -0.00007 -0.00249 -0.01207 -0.01457 3.13992 D13 -3.13010 -0.00006 -0.00732 -0.01210 -0.01941 3.13367 D14 0.02439 -0.00041 -0.00981 -0.02417 -0.03397 -0.00958 D15 3.11761 -0.00024 -0.00207 -0.00523 -0.00730 3.11031 D16 0.00306 -0.00047 -0.00137 -0.02000 -0.02136 -0.01830 D17 -0.03718 0.00012 0.00047 0.00713 0.00760 -0.02958 D18 3.13146 -0.00011 0.00118 -0.00764 -0.00646 3.12500 D19 2.19700 -0.00006 0.00066 0.00049 0.00115 2.19815 D20 -1.98965 0.00002 0.00061 0.00124 0.00185 -1.98780 D21 0.06325 -0.00011 0.00059 -0.00013 0.00047 0.06372 D22 -0.97018 0.00016 -0.00000 0.01446 0.01446 -0.95572 D23 1.12636 0.00024 -0.00005 0.01521 0.01515 1.14151 D24 -3.10393 0.00011 -0.00007 0.01385 0.01377 -3.09016 D25 2.95280 -0.00003 -0.00013 -0.00039 -0.00052 2.95228 D26 0.86130 -0.00001 -0.00007 -0.00025 -0.00033 0.86097 D27 -1.21283 0.00004 -0.00004 0.00013 0.00009 -1.21274 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.053820 0.001800 NO RMS Displacement 0.012973 0.001200 NO Predicted change in Energy=-4.161718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017325 -0.035159 -0.027383 2 6 0 -0.025051 -0.038248 1.471437 3 6 0 1.056778 -0.067043 2.266705 4 6 0 1.085205 -0.062364 3.734386 5 6 0 0.042397 -0.028552 4.578847 6 6 0 0.173986 -0.065702 6.069368 7 8 0 -0.523584 1.055973 6.617088 8 1 0 -0.577656 0.925785 7.576438 9 1 0 -0.259957 -1.005836 6.454244 10 1 0 1.238725 -0.057796 6.353896 11 1 0 -0.980478 0.017188 4.207104 12 1 0 2.083805 -0.091711 4.172307 13 1 0 2.036370 -0.089790 1.788126 14 1 0 -1.018799 -0.012675 1.919664 15 1 0 -0.521288 -0.898023 -0.443389 16 1 0 -0.468607 0.860890 -0.438495 17 1 0 1.046244 -0.064932 -0.401597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499423 0.000000 3 C 2.518794 1.342995 0.000000 4 C 3.910501 2.520752 1.467964 0.000000 5 C 4.606303 3.108156 2.525163 1.342276 0.000000 6 C 6.098840 4.602319 3.903789 2.506486 1.496780 7 O 6.755158 5.284276 4.762829 3.485520 2.377174 8 H 7.687361 6.205301 5.643611 4.301501 3.206366 9 H 6.559771 5.081316 4.488942 3.177613 2.136262 10 H 6.497157 5.043403 4.091249 2.624008 2.140761 11 H 4.350774 2.898238 2.814721 2.120574 1.089292 12 H 4.680912 3.427074 2.164882 1.090797 2.082453 13 H 2.715805 2.086242 1.090484 2.166425 3.430423 14 H 2.205687 1.090457 2.105093 2.778942 2.863152 15 H 1.098954 2.156856 3.244292 4.553345 5.128018 16 H 1.099112 2.157089 3.241291 4.547491 5.121128 17 H 1.095261 2.157926 2.668324 4.136168 5.080733 6 7 8 9 10 6 C 0.000000 7 O 1.429950 0.000000 8 H 1.954296 0.969652 0.000000 9 H 1.104666 2.084964 2.256416 0.000000 10 H 1.102129 2.101306 2.400267 1.776203 0.000000 11 H 2.192643 2.663804 3.512866 2.572036 3.088559 12 H 2.692012 3.754013 4.439232 3.396480 2.339795 13 H 4.668843 5.584355 6.431881 5.280617 4.635032 14 H 4.318054 4.842834 5.751035 4.703682 4.976029 15 H 6.602437 7.325875 8.224785 6.903424 7.071542 16 H 6.604830 7.058494 8.015938 7.144092 7.063678 17 H 6.529489 7.278924 8.201684 7.042302 6.758238 11 12 13 14 15 11 H 0.000000 12 H 3.066415 0.000000 13 H 3.868368 2.384654 0.000000 14 H 2.287956 3.834945 3.058972 0.000000 15 H 4.761886 5.361092 3.489200 2.572038 0.000000 16 H 4.749256 5.355536 3.483755 2.574246 1.759708 17 H 5.035322 4.690187 2.403300 3.107312 1.775654 16 17 16 H 0.000000 17 H 1.775749 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5169641 0.8862376 0.8389767 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4591175802 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.002707 -0.000192 0.001751 Rot= 0.999999 0.000120 -0.000187 0.001042 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) = -309.826624849 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040381 0.000076295 0.000032941 2 6 0.000071208 -0.000097844 -0.000045703 3 6 -0.000155342 0.000281720 0.000324990 4 6 0.000094026 -0.000084935 -0.000150059 5 6 -0.000045217 0.000008899 0.000038384 6 6 -0.000082572 0.000133257 0.000031452 7 8 0.000035278 -0.000103093 -0.000069126 8 1 0.000019392 -0.000045097 -0.000050351 9 1 0.000030145 -0.000054323 -0.000005247 10 1 0.000003354 0.000026654 0.000001920 11 1 -0.000018473 0.000176873 -0.000035537 12 1 0.000009707 -0.000053421 -0.000046807 13 1 0.000033357 -0.000092702 -0.000089687 14 1 -0.000058219 -0.000120097 0.000055270 15 1 -0.000030351 -0.000037646 -0.000024693 16 1 0.000035397 -0.000048534 0.000062395 17 1 0.000017930 0.000033993 -0.000030142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324990 RMS 0.000090511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284330 RMS 0.000077066 Search for a local minimum. Step number 4 out of a maximum of 78 on scan point 1 out of 51 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 3 4 DE= -4.72D-05 DEPred=-4.16D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.4270D+00 2.0231D-01 Trust test= 1.14D+00 RLast= 6.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00733 0.00772 0.01236 0.01301 0.01672 Eigenvalues --- 0.01716 0.02351 0.02793 0.03174 0.06479 Eigenvalues --- 0.07142 0.07234 0.07539 0.11261 0.13873 Eigenvalues --- 0.15724 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16148 0.16254 0.21840 0.21993 Eigenvalues --- 0.22010 0.22045 0.22626 0.32427 0.32634 Eigenvalues --- 0.33188 0.33457 0.33796 0.33833 0.34207 Eigenvalues --- 0.34635 0.34704 0.34749 0.34917 0.36971 Eigenvalues --- 0.41146 0.53462 0.56881 0.600091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.71915525D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27736 -0.27736 Iteration 1 RMS(Cart)= 0.00407263 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83350 -0.00004 -0.00025 0.00006 -0.00019 2.83330 R2 2.07672 0.00005 0.00005 0.00015 0.00020 2.07692 R3 2.07702 -0.00008 -0.00009 -0.00020 -0.00029 2.07673 R4 2.06974 0.00003 -0.00001 0.00010 0.00009 2.06983 R5 2.53789 -0.00009 0.00070 -0.00073 -0.00003 2.53786 R6 2.06066 0.00007 0.00015 0.00012 0.00028 2.06094 R7 2.77405 -0.00028 0.00043 -0.00124 -0.00082 2.77323 R8 2.06072 0.00007 0.00034 -0.00003 0.00031 2.06103 R9 2.53653 -0.00001 0.00020 -0.00017 0.00003 2.53656 R10 2.06131 -0.00001 -0.00007 0.00002 -0.00004 2.06126 R11 2.82850 -0.00009 -0.00003 -0.00029 -0.00033 2.82818 R12 2.05846 0.00004 -0.00010 0.00020 0.00010 2.05856 R13 2.70221 -0.00019 0.00007 -0.00060 -0.00052 2.70169 R14 2.08752 0.00003 0.00003 0.00009 0.00012 2.08764 R15 2.08272 0.00000 -0.00002 0.00003 0.00001 2.08273 R16 1.83238 -0.00004 0.00001 -0.00011 -0.00009 1.83228 A1 1.94220 0.00002 -0.00051 0.00064 0.00013 1.94234 A2 1.94236 -0.00007 0.00066 -0.00118 -0.00052 1.94184 A3 1.94768 0.00004 -0.00041 0.00068 0.00026 1.94794 A4 1.85650 0.00002 0.00013 -0.00006 0.00007 1.85656 A5 1.88572 0.00000 0.00007 0.00019 0.00026 1.88599 A6 1.88567 -0.00001 0.00010 -0.00031 -0.00021 1.88547 A7 2.17633 -0.00005 0.00021 -0.00041 -0.00022 2.17611 A8 2.02260 0.00005 -0.00040 0.00064 0.00022 2.02282 A9 2.08426 -0.00001 0.00024 -0.00023 -0.00001 2.08425 A10 2.22380 -0.00001 0.00104 -0.00085 0.00017 2.22397 A11 2.05351 -0.00006 -0.00060 0.00008 -0.00054 2.05297 A12 2.00585 0.00007 -0.00043 0.00079 0.00035 2.00620 A13 2.23197 -0.00018 0.00025 -0.00112 -0.00088 2.23108 A14 2.00318 0.00004 0.00011 0.00002 0.00012 2.00330 A15 2.04804 0.00014 -0.00034 0.00109 0.00074 2.04878 A16 2.16225 0.00002 0.00007 0.00003 0.00009 2.16234 A17 2.11283 -0.00004 0.00006 -0.00026 -0.00020 2.11263 A18 2.00803 0.00002 -0.00007 0.00022 0.00014 2.00817 A19 1.89555 -0.00002 0.00063 -0.00062 0.00002 1.89557 A20 1.91085 -0.00002 -0.00037 0.00009 -0.00029 1.91056 A21 1.91967 0.00001 -0.00015 0.00022 0.00007 1.91974 A22 1.92037 0.00002 0.00003 0.00007 0.00010 1.92047 A23 1.94633 0.00002 -0.00010 0.00028 0.00018 1.94651 A24 1.87094 -0.00001 -0.00006 -0.00003 -0.00009 1.87086 A25 1.87638 -0.00010 0.00022 -0.00089 -0.00067 1.87571 D1 2.11331 0.00000 -0.00302 0.00152 -0.00150 2.11182 D2 -1.03069 0.00002 0.00162 -0.00124 0.00038 -1.03031 D3 -2.10256 -0.00001 -0.00276 0.00110 -0.00166 -2.10422 D4 1.03662 0.00001 0.00188 -0.00166 0.00021 1.03683 D5 0.00540 -0.00004 -0.00247 0.00036 -0.00211 0.00330 D6 -3.13861 -0.00002 0.00217 -0.00240 -0.00023 -3.13884 D7 3.13351 -0.00003 -0.00304 -0.00103 -0.00406 3.12945 D8 0.00002 -0.00014 0.00247 -0.00387 -0.00140 -0.00137 D9 -0.00559 -0.00005 -0.00782 0.00182 -0.00600 -0.01159 D10 -3.13907 -0.00016 -0.00231 -0.00102 -0.00334 3.14077 D11 -0.00000 -0.00017 -0.00000 0.00000 0.00000 -0.00000 D12 3.13992 -0.00018 -0.00404 -0.00183 -0.00586 3.13406 D13 3.13367 -0.00007 -0.00538 0.00278 -0.00261 3.13107 D14 -0.00958 -0.00007 -0.00942 0.00095 -0.00847 -0.01806 D15 3.11031 -0.00006 -0.00203 -0.00328 -0.00530 3.10500 D16 -0.01830 -0.00008 -0.00593 -0.00171 -0.00764 -0.02594 D17 -0.02958 -0.00006 0.00211 -0.00141 0.00069 -0.02889 D18 3.12500 -0.00008 -0.00179 0.00016 -0.00164 3.12336 D19 2.19815 0.00004 0.00032 0.00500 0.00532 2.20347 D20 -1.98780 0.00003 0.00051 0.00477 0.00528 -1.98252 D21 0.06372 0.00002 0.00013 0.00492 0.00505 0.06876 D22 -0.95572 0.00006 0.00401 0.00351 0.00752 -0.94820 D23 1.14151 0.00005 0.00420 0.00328 0.00748 1.14900 D24 -3.09016 0.00004 0.00382 0.00343 0.00725 -3.08291 D25 2.95228 -0.00002 -0.00014 -0.00057 -0.00072 2.95157 D26 0.86097 0.00001 -0.00009 -0.00034 -0.00043 0.86054 D27 -1.21274 -0.00001 0.00003 -0.00053 -0.00050 -1.21325 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.022701 0.001800 NO RMS Displacement 0.004074 0.001200 NO Predicted change in Energy=-3.358786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017092 -0.035462 -0.026615 2 6 0 -0.025096 -0.040294 1.472104 3 6 0 1.057023 -0.068623 2.266964 4 6 0 1.086316 -0.060844 3.734182 5 6 0 0.043291 -0.024019 4.578271 6 6 0 0.173921 -0.064664 6.068613 7 8 0 -0.524790 1.054886 6.618502 8 1 0 -0.579624 0.921446 7.577312 9 1 0 -0.259635 -1.006206 6.450656 10 1 0 1.238456 -0.056858 6.353925 11 1 0 -0.979080 0.029201 4.205985 12 1 0 2.084864 -0.096200 4.171719 13 1 0 2.036338 -0.090936 1.787424 14 1 0 -1.018900 -0.018322 1.920754 15 1 0 -0.519208 -0.899392 -0.443670 16 1 0 -0.471556 0.859661 -0.436116 17 1 0 1.046005 -0.061368 -0.401264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499320 0.000000 3 C 2.518543 1.342977 0.000000 4 C 3.909920 2.520447 1.467531 0.000000 5 C 4.604975 3.106963 2.524239 1.342290 0.000000 6 C 6.097315 4.600880 3.902873 2.506401 1.496608 7 O 6.755744 5.285313 4.764482 3.487093 2.376824 8 H 7.687096 6.205321 5.644346 4.302313 3.205647 9 H 6.555452 5.076808 4.485078 3.175614 2.135950 10 H 6.496420 5.042719 4.091003 2.624160 2.140664 11 H 4.348729 2.896381 2.813376 2.120511 1.089345 12 H 4.680317 3.426803 2.164557 1.090773 2.082910 13 H 2.714990 2.086026 1.090649 2.166406 3.430094 14 H 2.205861 1.090604 2.105195 2.778896 2.861936 15 H 1.099058 2.156939 3.243797 4.553604 5.128604 16 H 1.098960 2.156512 3.241127 4.545951 5.117620 17 H 1.095306 2.158057 2.668261 4.135642 5.079626 6 7 8 9 10 6 C 0.000000 7 O 1.429674 0.000000 8 H 1.953565 0.969602 0.000000 9 H 1.104730 2.084846 2.255569 0.000000 10 H 1.102134 2.101193 2.399828 1.776203 0.000000 11 H 2.192625 2.660573 3.510201 2.574532 3.088450 12 H 2.692750 3.757930 4.442202 3.393868 2.340935 13 H 4.668819 5.586735 6.433582 5.277779 4.635807 14 H 4.316214 4.844044 5.750893 4.698128 4.974952 15 H 6.602047 7.327586 8.225281 6.900037 7.071530 16 H 6.601705 7.057520 8.014394 7.138206 7.061785 17 H 6.528388 7.279460 8.201602 7.038908 6.757931 11 12 13 14 15 11 H 0.000000 12 H 3.066701 0.000000 13 H 3.867379 2.384794 0.000000 14 H 2.286071 3.834874 3.059009 0.000000 15 H 4.763723 5.359862 3.487434 2.572252 0.000000 16 H 4.743031 5.355473 3.483862 2.573961 1.759715 17 H 5.033480 4.689628 2.402497 3.107645 1.775944 16 17 16 H 0.000000 17 H 1.775528 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5225611 0.8863914 0.8389626 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4837278397 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000073 -0.000912 0.000411 Rot= 1.000000 0.000075 -0.000004 -0.000213 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) = -309.826628684 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006064 -0.000060949 -0.000003797 2 6 0.000003418 -0.000307752 0.000027589 3 6 0.000012332 0.000704738 0.000006544 4 6 0.000002137 -0.000705568 -0.000011681 5 6 0.000030531 0.000299594 -0.000000991 6 6 -0.000077569 0.000071773 -0.000036956 7 8 0.000014499 -0.000065966 0.000033741 8 1 -0.000022051 0.000031406 0.000009309 9 1 0.000034306 -0.000038506 0.000003193 10 1 0.000010136 0.000009994 0.000005039 11 1 0.000006659 0.000040061 0.000010485 12 1 0.000000607 0.000013641 0.000004888 13 1 -0.000037093 -0.000035595 -0.000014812 14 1 0.000026964 0.000000937 -0.000009960 15 1 0.000006301 0.000014936 -0.000026465 16 1 -0.000009116 0.000020415 0.000003517 17 1 -0.000008126 0.000006841 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705568 RMS 0.000154329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305368 RMS 0.000056714 Search for a local minimum. Step number 5 out of a maximum of 78 on scan point 1 out of 51 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 3 4 5 DE= -3.84D-06 DEPred=-3.36D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.4270D+00 6.9075D-02 Trust test= 1.14D+00 RLast= 2.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00528 0.00772 0.01297 0.01444 0.01672 Eigenvalues --- 0.01737 0.02351 0.02764 0.03133 0.06477 Eigenvalues --- 0.07130 0.07236 0.07549 0.11260 0.13873 Eigenvalues --- 0.15628 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16128 0.16167 0.16452 0.21642 0.22001 Eigenvalues --- 0.22020 0.22101 0.22773 0.32484 0.32673 Eigenvalues --- 0.33176 0.33457 0.33794 0.33894 0.34213 Eigenvalues --- 0.34635 0.34719 0.34918 0.35027 0.37327 Eigenvalues --- 0.41203 0.53475 0.56885 0.605801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.03580174D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70638 -0.80565 0.09926 Iteration 1 RMS(Cart)= 0.00256845 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83330 0.00003 -0.00005 0.00012 0.00008 2.83338 R2 2.07692 -0.00000 0.00012 -0.00012 0.00001 2.07692 R3 2.07673 0.00002 -0.00017 0.00022 0.00004 2.07678 R4 2.06983 -0.00001 0.00006 -0.00009 -0.00003 2.06980 R5 2.53786 -0.00002 -0.00027 0.00026 -0.00001 2.53784 R6 2.06094 -0.00003 0.00014 -0.00022 -0.00007 2.06087 R7 2.77323 0.00002 -0.00073 0.00072 -0.00001 2.77322 R8 2.06103 -0.00003 0.00010 -0.00015 -0.00005 2.06098 R9 2.53656 0.00003 -0.00005 0.00013 0.00008 2.53664 R10 2.06126 0.00000 -0.00001 0.00001 -0.00000 2.06126 R11 2.82818 0.00001 -0.00022 0.00023 0.00001 2.82819 R12 2.05856 -0.00001 0.00011 -0.00013 -0.00003 2.05854 R13 2.70169 -0.00001 -0.00039 0.00032 -0.00008 2.70161 R14 2.08764 0.00002 0.00007 0.00003 0.00010 2.08774 R15 2.08273 0.00001 0.00002 0.00003 0.00005 2.08278 R16 1.83228 0.00001 -0.00007 0.00008 0.00001 1.83229 A1 1.94234 0.00005 0.00028 0.00022 0.00050 1.94283 A2 1.94184 -0.00003 -0.00060 0.00026 -0.00034 1.94150 A3 1.94794 -0.00000 0.00033 -0.00034 -0.00000 1.94794 A4 1.85656 -0.00001 0.00000 -0.00007 -0.00006 1.85650 A5 1.88599 -0.00001 0.00016 -0.00013 0.00003 1.88602 A6 1.88547 0.00000 -0.00018 0.00005 -0.00013 1.88533 A7 2.17611 0.00001 -0.00023 0.00024 0.00002 2.17614 A8 2.02282 -0.00000 0.00030 -0.00031 0.00000 2.02282 A9 2.08425 -0.00001 -0.00009 0.00006 -0.00002 2.08423 A10 2.22397 0.00002 -0.00025 0.00046 0.00022 2.22419 A11 2.05297 -0.00004 -0.00017 -0.00027 -0.00043 2.05254 A12 2.00620 0.00002 0.00040 -0.00019 0.00022 2.00642 A13 2.23108 -0.00002 -0.00071 0.00050 -0.00021 2.23087 A14 2.00330 0.00001 0.00004 0.00007 0.00012 2.00341 A15 2.04878 0.00001 0.00064 -0.00056 0.00009 2.04887 A16 2.16234 0.00004 0.00004 0.00023 0.00027 2.16261 A17 2.11263 -0.00001 -0.00017 0.00008 -0.00009 2.11254 A18 2.00817 -0.00003 0.00012 -0.00031 -0.00019 2.00799 A19 1.89557 0.00005 -0.00022 0.00063 0.00041 1.89598 A20 1.91056 -0.00002 -0.00007 -0.00012 -0.00019 1.91038 A21 1.91974 -0.00001 0.00010 -0.00019 -0.00008 1.91966 A22 1.92047 -0.00001 0.00006 0.00001 0.00007 1.92054 A23 1.94651 -0.00001 0.00016 -0.00008 0.00008 1.94659 A24 1.87086 -0.00001 -0.00004 -0.00027 -0.00031 1.87054 A25 1.87571 0.00007 -0.00055 0.00110 0.00055 1.87626 D1 2.11182 0.00001 0.00002 0.00002 0.00004 2.11186 D2 -1.03031 0.00000 -0.00031 0.00026 -0.00005 -1.03036 D3 -2.10422 0.00001 -0.00019 0.00025 0.00006 -2.10416 D4 1.03683 0.00000 -0.00052 0.00050 -0.00003 1.03681 D5 0.00330 -0.00001 -0.00060 0.00026 -0.00034 0.00295 D6 -3.13884 -0.00002 -0.00094 0.00051 -0.00043 -3.13927 D7 3.12945 0.00008 -0.00178 0.00122 -0.00057 3.12888 D8 -0.00137 -0.00010 -0.00187 0.00085 -0.00102 -0.00240 D9 -0.01159 0.00008 -0.00144 0.00097 -0.00047 -0.01206 D10 3.14077 -0.00009 -0.00153 0.00060 -0.00093 3.13984 D11 -0.00000 -0.00031 0.00000 0.00000 0.00000 -0.00000 D12 3.13406 -0.00016 -0.00270 0.00195 -0.00074 3.13332 D13 3.13107 -0.00014 0.00008 0.00036 0.00044 3.13151 D14 -0.01806 0.00001 -0.00261 0.00231 -0.00030 -0.01836 D15 3.10500 0.00007 -0.00302 0.00178 -0.00124 3.10376 D16 -0.02594 0.00008 -0.00327 0.00223 -0.00104 -0.02698 D17 -0.02889 -0.00009 -0.00026 -0.00022 -0.00048 -0.02937 D18 3.12336 -0.00008 -0.00051 0.00023 -0.00028 3.12308 D19 2.20347 0.00003 0.00364 0.00224 0.00588 2.20935 D20 -1.98252 0.00005 0.00355 0.00255 0.00610 -1.97642 D21 0.06876 0.00002 0.00352 0.00204 0.00556 0.07433 D22 -0.94820 0.00003 0.00388 0.00181 0.00569 -0.94251 D23 1.14900 0.00004 0.00378 0.00213 0.00591 1.15491 D24 -3.08291 0.00001 0.00375 0.00162 0.00537 -3.07753 D25 2.95157 -0.00000 -0.00045 0.00018 -0.00027 2.95130 D26 0.86054 -0.00001 -0.00027 -0.00006 -0.00034 0.86020 D27 -1.21325 0.00001 -0.00037 0.00032 -0.00004 -1.21329 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008441 0.001800 NO RMS Displacement 0.002568 0.001200 NO Predicted change in Energy=-4.969146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016835 -0.035732 -0.026655 2 6 0 -0.025088 -0.040255 1.472112 3 6 0 1.057120 -0.069614 2.266802 4 6 0 1.086990 -0.060957 3.734000 5 6 0 0.044135 -0.022118 4.578273 6 6 0 0.174482 -0.063524 6.068624 7 8 0 -0.528299 1.052805 6.619766 8 1 0 -0.583189 0.918378 7.578438 9 1 0 -0.255606 -1.007163 6.449565 10 1 0 1.238952 -0.052392 6.354164 11 1 0 -0.978133 0.033283 4.206063 12 1 0 2.085575 -0.098187 4.171297 13 1 0 2.036079 -0.094054 1.786699 14 1 0 -1.018748 -0.017043 1.920924 15 1 0 -0.520391 -0.898966 -0.443968 16 1 0 -0.470949 0.860014 -0.435885 17 1 0 1.045650 -0.062468 -0.401475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499360 0.000000 3 C 2.518588 1.342969 0.000000 4 C 3.910037 2.520571 1.467527 0.000000 5 C 4.605029 3.106985 2.524142 1.342331 0.000000 6 C 6.097380 4.600900 3.902939 2.506620 1.496612 7 O 6.756996 5.286430 4.766726 3.489595 2.377148 8 H 7.688159 6.206260 5.646257 4.304451 3.206097 9 H 6.554336 5.075735 4.483051 3.173667 2.135858 10 H 6.496821 5.043051 4.091440 2.624581 2.140628 11 H 4.348634 2.896237 2.813107 2.120485 1.089331 12 H 4.680425 3.426930 2.164633 1.090773 2.083000 13 H 2.714590 2.085730 1.090623 2.166528 3.430146 14 H 2.205866 1.090565 2.105142 2.779083 2.862036 15 H 1.099061 2.157331 3.244171 4.554267 5.129373 16 H 1.098983 2.156323 3.240944 4.545690 5.117153 17 H 1.095293 2.158079 2.668311 4.135682 5.079621 6 7 8 9 10 6 C 0.000000 7 O 1.429632 0.000000 8 H 1.953902 0.969605 0.000000 9 H 1.104784 2.084897 2.255964 0.000000 10 H 1.102159 2.101233 2.400300 1.776061 0.000000 11 H 2.192493 2.658522 3.508887 2.576407 3.088227 12 H 2.693200 3.761931 4.445707 3.390851 2.341746 13 H 4.669192 5.590157 6.436600 5.275216 4.636688 14 H 4.316175 4.843989 5.750842 4.698011 4.975146 15 H 6.602626 7.328425 8.225915 6.899465 7.072947 16 H 6.601373 7.058517 8.015321 7.137376 7.061232 17 H 6.528485 7.281413 8.203303 7.037220 6.758411 11 12 13 14 15 11 H 0.000000 12 H 3.066724 0.000000 13 H 3.867171 2.385115 0.000000 14 H 2.286053 3.835047 3.058744 0.000000 15 H 4.764599 5.360315 3.487019 2.572715 0.000000 16 H 4.742193 5.355379 3.483578 2.573686 1.759693 17 H 5.033316 4.689665 2.402094 3.107626 1.775956 16 17 16 H 0.000000 17 H 1.775452 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5212992 0.8862726 0.8386143 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4698929332 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000261 -0.000367 0.000201 Rot= 1.000000 -0.000010 0.000047 -0.000336 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) = -309.826629488 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000011 -0.000012000 0.000002724 2 6 -0.000019913 -0.000343131 0.000019735 3 6 0.000031222 0.000691979 -0.000035420 4 6 -0.000046706 -0.000756144 0.000023881 5 6 0.000032159 0.000393004 -0.000021006 6 6 -0.000034216 0.000009978 0.000039518 7 8 0.000009295 -0.000033761 -0.000037564 8 1 0.000010589 -0.000013492 -0.000021712 9 1 0.000014310 -0.000013293 0.000003454 10 1 0.000002670 0.000014166 0.000007496 11 1 -0.000009084 0.000004285 0.000009512 12 1 0.000003901 0.000023885 -0.000001383 13 1 0.000003527 0.000001455 0.000013452 14 1 -0.000002413 0.000020243 -0.000003990 15 1 0.000005733 0.000007909 0.000007689 16 1 -0.000003915 0.000008279 -0.000005710 17 1 0.000002830 -0.000003363 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756144 RMS 0.000162019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314172 RMS 0.000056151 Search for a local minimum. Step number 6 out of a maximum of 78 on scan point 1 out of 51 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 3 4 5 6 DE= -8.04D-07 DEPred=-4.97D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.44D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00277 0.00772 0.01298 0.01307 0.01685 Eigenvalues --- 0.01733 0.02350 0.02812 0.03651 0.06481 Eigenvalues --- 0.07163 0.07236 0.07591 0.11268 0.13872 Eigenvalues --- 0.15804 0.15975 0.16000 0.16000 0.16001 Eigenvalues --- 0.16122 0.16331 0.16937 0.21773 0.21998 Eigenvalues --- 0.22042 0.22394 0.23718 0.32487 0.32700 Eigenvalues --- 0.33155 0.33451 0.33807 0.33915 0.34216 Eigenvalues --- 0.34636 0.34722 0.34923 0.34996 0.37506 Eigenvalues --- 0.41734 0.53544 0.57148 0.605281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.16033081D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96788 -1.03055 0.04556 0.01711 Iteration 1 RMS(Cart)= 0.00247195 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83338 -0.00000 0.00010 -0.00011 -0.00001 2.83337 R2 2.07692 -0.00001 -0.00001 -0.00003 -0.00004 2.07688 R3 2.07678 0.00001 0.00007 -0.00001 0.00005 2.07683 R4 2.06980 0.00000 -0.00003 0.00003 0.00001 2.06981 R5 2.53784 -0.00000 -0.00005 0.00006 0.00001 2.53785 R6 2.06087 0.00000 -0.00010 0.00009 -0.00000 2.06086 R7 2.77322 -0.00000 0.00002 -0.00004 -0.00002 2.77320 R8 2.06098 -0.00000 -0.00009 0.00008 -0.00001 2.06097 R9 2.53664 -0.00002 0.00006 -0.00009 -0.00003 2.53661 R10 2.06126 0.00000 0.00001 -0.00000 0.00001 2.06127 R11 2.82819 -0.00001 0.00003 -0.00008 -0.00004 2.82814 R12 2.05854 0.00001 -0.00003 0.00004 0.00002 2.05855 R13 2.70161 -0.00007 -0.00005 -0.00026 -0.00031 2.70130 R14 2.08774 0.00001 0.00009 -0.00001 0.00007 2.08781 R15 2.08278 0.00000 0.00005 -0.00001 0.00004 2.08282 R16 1.83229 -0.00002 0.00001 -0.00007 -0.00006 1.83223 A1 1.94283 -0.00001 0.00051 -0.00042 0.00008 1.94292 A2 1.94150 0.00000 -0.00034 0.00028 -0.00006 1.94144 A3 1.94794 0.00000 0.00000 -0.00001 -0.00000 1.94793 A4 1.85650 0.00000 -0.00007 0.00007 -0.00000 1.85649 A5 1.88602 0.00000 0.00001 -0.00000 0.00001 1.88602 A6 1.88533 0.00000 -0.00012 0.00010 -0.00002 1.88531 A7 2.17614 -0.00001 0.00002 -0.00007 -0.00005 2.17609 A8 2.02282 -0.00000 0.00001 -0.00004 -0.00002 2.02280 A9 2.08423 0.00001 -0.00004 0.00011 0.00007 2.08430 A10 2.22419 -0.00001 0.00013 -0.00010 0.00003 2.22422 A11 2.05254 0.00002 -0.00035 0.00032 -0.00002 2.05252 A12 2.00642 -0.00001 0.00022 -0.00022 -0.00001 2.00641 A13 2.23087 -0.00000 -0.00016 0.00005 -0.00011 2.23076 A14 2.00341 -0.00000 0.00010 -0.00007 0.00003 2.00345 A15 2.04887 0.00000 0.00006 0.00002 0.00008 2.04896 A16 2.16261 0.00000 0.00025 -0.00013 0.00012 2.16273 A17 2.11254 0.00001 -0.00007 0.00014 0.00006 2.11261 A18 2.00799 -0.00001 -0.00018 -0.00002 -0.00020 2.00779 A19 1.89598 -0.00005 0.00036 -0.00052 -0.00016 1.89582 A20 1.91038 0.00001 -0.00014 0.00016 0.00002 1.91040 A21 1.91966 0.00002 -0.00007 0.00017 0.00009 1.91975 A22 1.92054 0.00001 0.00006 0.00007 0.00013 1.92067 A23 1.94659 0.00001 0.00007 -0.00003 0.00005 1.94663 A24 1.87054 -0.00001 -0.00029 0.00017 -0.00012 1.87042 A25 1.87626 -0.00004 0.00056 -0.00073 -0.00017 1.87609 D1 2.11186 0.00000 0.00032 -0.00001 0.00031 2.11217 D2 -1.03036 -0.00000 -0.00017 0.00009 -0.00008 -1.03045 D3 -2.10416 0.00000 0.00034 -0.00001 0.00032 -2.10383 D4 1.03681 -0.00000 -0.00015 0.00008 -0.00007 1.03673 D5 0.00295 0.00001 -0.00005 0.00030 0.00025 0.00320 D6 -3.13927 -0.00000 -0.00054 0.00039 -0.00015 -3.13942 D7 3.12888 0.00009 -0.00011 0.00010 -0.00001 3.12887 D8 -0.00240 -0.00007 -0.00106 0.00067 -0.00039 -0.00279 D9 -0.01206 0.00010 0.00040 0.00000 0.00040 -0.01166 D10 3.13984 -0.00007 -0.00055 0.00057 0.00002 3.13986 D11 -0.00000 -0.00031 0.00000 0.00000 0.00000 -0.00000 D12 3.13332 -0.00015 -0.00010 0.00055 0.00044 3.13376 D13 3.13151 -0.00016 0.00093 -0.00055 0.00037 3.13188 D14 -0.01836 0.00001 0.00082 -0.00001 0.00081 -0.01754 D15 3.10376 0.00008 -0.00074 -0.00015 -0.00089 3.10287 D16 -0.02698 0.00009 -0.00016 0.00048 0.00032 -0.02666 D17 -0.02937 -0.00009 -0.00064 -0.00071 -0.00135 -0.03072 D18 3.12308 -0.00008 -0.00006 -0.00007 -0.00013 3.12295 D19 2.20935 0.00002 0.00534 0.00036 0.00570 2.21505 D20 -1.97642 0.00002 0.00554 0.00023 0.00577 -1.97065 D21 0.07433 0.00003 0.00506 0.00063 0.00569 0.08001 D22 -0.94251 0.00001 0.00479 -0.00024 0.00455 -0.93796 D23 1.15491 0.00000 0.00499 -0.00037 0.00462 1.15953 D24 -3.07753 0.00001 0.00451 0.00003 0.00454 -3.07300 D25 2.95130 0.00000 -0.00021 0.00012 -0.00008 2.95121 D26 0.86020 0.00000 -0.00029 0.00021 -0.00009 0.86012 D27 -1.21329 -0.00000 -0.00001 -0.00003 -0.00005 -1.21334 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008583 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-2.542476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016560 -0.035951 -0.026546 2 6 0 -0.025095 -0.039816 1.472226 3 6 0 1.057254 -0.070444 2.266681 4 6 0 1.087520 -0.061242 3.733855 5 6 0 0.044861 -0.020530 4.578256 6 6 0 0.175117 -0.062619 6.068572 7 8 0 -0.531789 1.050652 6.620191 8 1 0 -0.586409 0.915232 7.578707 9 1 0 -0.251537 -1.008176 6.448734 10 1 0 1.239488 -0.047850 6.354398 11 1 0 -0.977426 0.035923 4.206233 12 1 0 2.086171 -0.099323 4.170937 13 1 0 2.036042 -0.096882 1.786342 14 1 0 -1.018636 -0.014581 1.921186 15 1 0 -0.522244 -0.898344 -0.443502 16 1 0 -0.469723 0.860550 -0.435985 17 1 0 1.045263 -0.064596 -0.401541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499355 0.000000 3 C 2.518556 1.342973 0.000000 4 C 3.910014 2.520584 1.467515 0.000000 5 C 4.604915 3.106878 2.524047 1.342315 0.000000 6 C 6.097238 4.600761 3.902896 2.506668 1.496589 7 O 6.757256 5.286531 4.768120 3.491333 2.376858 8 H 7.688185 6.206150 5.647194 4.305627 3.205753 9 H 6.553346 5.074902 4.481277 3.171802 2.135880 10 H 6.497087 5.043297 4.091839 2.624979 2.140691 11 H 4.348516 2.896112 2.813023 2.120515 1.089339 12 H 4.680403 3.426956 2.164647 1.090776 2.083041 13 H 2.714514 2.085716 1.090619 2.166511 3.430075 14 H 2.205844 1.090562 2.105186 2.779180 2.862007 15 H 1.099038 2.157368 3.244275 4.554382 5.129349 16 H 1.099011 2.156298 3.240805 4.545578 5.117003 17 H 1.095296 2.158074 2.668256 4.135614 5.079481 6 7 8 9 10 6 C 0.000000 7 O 1.429466 0.000000 8 H 1.953618 0.969574 0.000000 9 H 1.104823 2.084877 2.255765 0.000000 10 H 1.102180 2.101137 2.400075 1.776029 0.000000 11 H 2.192343 2.656212 3.507087 2.577958 3.088096 12 H 2.693416 3.764971 4.448022 3.388104 2.342439 13 H 4.669229 5.592556 6.438409 5.272700 4.637244 14 H 4.316035 4.842767 5.749687 4.698336 4.975299 15 H 6.602412 7.327649 8.224901 6.898424 7.073788 16 H 6.601312 7.059010 8.015728 7.137163 7.060871 17 H 6.528363 7.282555 8.204071 7.035503 6.758751 11 12 13 14 15 11 H 0.000000 12 H 3.066783 0.000000 13 H 3.867104 2.385123 0.000000 14 H 2.285976 3.835151 3.058760 0.000000 15 H 4.764460 5.360532 3.487029 2.572779 0.000000 16 H 4.742148 5.355155 3.483429 2.573600 1.759694 17 H 5.033186 4.689590 2.401983 3.107611 1.775943 16 17 16 H 0.000000 17 H 1.775462 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5188435 0.8863399 0.8384388 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4704781298 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000315 -0.000246 0.000028 Rot= 1.000000 -0.000021 0.000054 -0.000324 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) = -309.826629802 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000644 0.000015261 -0.000004178 2 6 -0.000011624 -0.000320337 0.000017674 3 6 0.000028257 0.000658596 -0.000043087 4 6 -0.000045245 -0.000691748 0.000021445 5 6 0.000031382 0.000329987 -0.000036436 6 6 0.000002991 -0.000010895 0.000003970 7 8 -0.000010325 -0.000002252 0.000008642 8 1 -0.000002775 0.000012870 0.000007296 9 1 0.000001908 0.000000567 0.000000113 10 1 -0.000000299 0.000000654 0.000001279 11 1 -0.000004564 -0.000006401 0.000010983 12 1 0.000001913 0.000005733 -0.000001937 13 1 0.000006370 0.000011404 0.000011242 14 1 -0.000001400 0.000011199 0.000001319 15 1 -0.000001645 -0.000004574 0.000005895 16 1 0.000003026 -0.000005588 -0.000003664 17 1 0.000001387 -0.000004476 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691748 RMS 0.000149068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307635 RMS 0.000053626 Search for a local minimum. Step number 7 out of a maximum of 78 on scan point 1 out of 51 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 3 4 5 6 7 DE= -3.14D-07 DEPred=-2.54D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.29D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00242 0.00771 0.01186 0.01306 0.01686 Eigenvalues --- 0.01712 0.02367 0.02831 0.03333 0.06480 Eigenvalues --- 0.07214 0.07242 0.07594 0.11263 0.13878 Eigenvalues --- 0.15824 0.15933 0.16000 0.16000 0.16044 Eigenvalues --- 0.16242 0.16557 0.17107 0.21868 0.21974 Eigenvalues --- 0.22059 0.22512 0.23539 0.32515 0.32832 Eigenvalues --- 0.33165 0.33450 0.33806 0.33898 0.34218 Eigenvalues --- 0.34635 0.34716 0.34910 0.35036 0.37712 Eigenvalues --- 0.42425 0.53603 0.57107 0.608971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.88247730D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.18788 -0.13556 -0.11599 0.06367 0.00000 Iteration 1 RMS(Cart)= 0.00059680 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83337 0.00000 0.00001 -0.00001 0.00001 2.83338 R2 2.07688 0.00000 -0.00002 0.00002 0.00000 2.07688 R3 2.07683 -0.00000 0.00003 -0.00004 -0.00001 2.07682 R4 2.06981 0.00000 -0.00001 0.00001 0.00001 2.06981 R5 2.53785 -0.00001 0.00000 -0.00003 -0.00002 2.53783 R6 2.06086 0.00000 -0.00002 0.00003 0.00001 2.06087 R7 2.77320 0.00001 0.00005 -0.00002 0.00003 2.77323 R8 2.06097 0.00000 -0.00002 0.00002 -0.00000 2.06097 R9 2.53661 -0.00001 -0.00000 -0.00002 -0.00002 2.53659 R10 2.06127 0.00000 0.00000 -0.00000 0.00000 2.06127 R11 2.82814 0.00002 0.00001 0.00005 0.00007 2.82821 R12 2.05855 0.00000 -0.00000 0.00001 0.00000 2.05856 R13 2.70130 0.00002 -0.00003 0.00005 0.00002 2.70132 R14 2.08781 -0.00000 0.00001 -0.00001 0.00000 2.08782 R15 2.08282 0.00000 0.00001 -0.00000 0.00001 2.08282 R16 1.83223 0.00001 -0.00000 0.00001 0.00001 1.83223 A1 1.94292 -0.00001 0.00003 -0.00014 -0.00010 1.94282 A2 1.94144 0.00001 0.00000 0.00008 0.00008 1.94153 A3 1.94793 0.00000 -0.00002 0.00003 0.00001 1.94795 A4 1.85649 0.00000 -0.00001 0.00001 0.00000 1.85650 A5 1.88602 0.00000 -0.00001 -0.00001 -0.00002 1.88601 A6 1.88531 -0.00000 0.00000 0.00002 0.00002 1.88533 A7 2.17609 -0.00000 0.00001 -0.00002 -0.00001 2.17608 A8 2.02280 0.00000 -0.00002 0.00003 0.00001 2.02281 A9 2.08430 -0.00000 0.00001 -0.00001 -0.00000 2.08430 A10 2.22422 -0.00001 0.00001 -0.00007 -0.00006 2.22415 A11 2.05252 0.00002 0.00001 0.00011 0.00012 2.05264 A12 2.00641 -0.00001 -0.00001 -0.00004 -0.00005 2.00636 A13 2.23076 0.00001 0.00002 0.00003 0.00005 2.23081 A14 2.00345 -0.00001 0.00000 -0.00006 -0.00005 2.00340 A15 2.04896 -0.00000 -0.00003 0.00003 0.00000 2.04896 A16 2.16273 0.00000 0.00003 -0.00000 0.00003 2.16276 A17 2.11261 0.00001 0.00002 0.00006 0.00008 2.11269 A18 2.00779 -0.00001 -0.00006 -0.00006 -0.00011 2.00767 A19 1.89582 0.00000 -0.00001 -0.00000 -0.00001 1.89581 A20 1.91040 0.00000 0.00001 0.00001 0.00002 1.91041 A21 1.91975 -0.00000 0.00001 -0.00000 0.00000 1.91975 A22 1.92067 -0.00000 0.00002 -0.00002 0.00000 1.92067 A23 1.94663 0.00000 0.00000 0.00001 0.00001 1.94665 A24 1.87042 -0.00000 -0.00003 0.00001 -0.00003 1.87039 A25 1.87609 0.00002 0.00004 0.00010 0.00014 1.87623 D1 2.11217 -0.00000 0.00016 0.00001 0.00017 2.11234 D2 -1.03045 -0.00000 -0.00004 0.00011 0.00006 -1.03038 D3 -2.10383 -0.00000 0.00017 -0.00001 0.00016 -2.10367 D4 1.03673 -0.00000 -0.00003 0.00009 0.00006 1.03679 D5 0.00320 0.00001 0.00016 0.00009 0.00025 0.00346 D6 -3.13942 0.00000 -0.00004 0.00019 0.00015 -3.13926 D7 3.12887 0.00009 0.00023 0.00012 0.00034 3.12922 D8 -0.00279 -0.00007 -0.00004 0.00028 0.00025 -0.00254 D9 -0.01166 0.00009 0.00043 0.00002 0.00045 -0.01121 D10 3.13986 -0.00007 0.00017 0.00019 0.00035 3.14022 D11 -0.00000 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 D12 3.13376 -0.00015 0.00042 0.00003 0.00045 3.13421 D13 3.13188 -0.00016 0.00026 -0.00016 0.00010 3.13198 D14 -0.01754 0.00000 0.00068 -0.00013 0.00055 -0.01700 D15 3.10287 0.00009 0.00010 0.00011 0.00021 3.10308 D16 -0.02666 0.00009 0.00049 0.00007 0.00056 -0.02610 D17 -0.03072 -0.00008 -0.00032 0.00007 -0.00025 -0.03096 D18 3.12295 -0.00007 0.00006 0.00003 0.00010 3.12305 D19 2.21505 0.00000 0.00104 0.00001 0.00105 2.21610 D20 -1.97065 0.00000 0.00107 -0.00001 0.00106 -1.96959 D21 0.08001 0.00000 0.00104 0.00000 0.00104 0.08105 D22 -0.93796 0.00000 0.00067 0.00005 0.00072 -0.93723 D23 1.15953 0.00000 0.00070 0.00003 0.00073 1.16026 D24 -3.07300 0.00000 0.00067 0.00004 0.00071 -3.07228 D25 2.95121 0.00000 0.00002 0.00023 0.00025 2.95146 D26 0.86012 0.00000 -0.00001 0.00024 0.00023 0.86035 D27 -1.21334 0.00000 0.00002 0.00023 0.00026 -1.21308 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.911763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016509 -0.035954 -0.026556 2 6 0 -0.025065 -0.039513 1.472223 3 6 0 1.057311 -0.070524 2.266606 4 6 0 1.087571 -0.061453 3.733795 5 6 0 0.044972 -0.020512 4.578241 6 6 0 0.175255 -0.062501 6.068591 7 8 0 -0.532654 1.050149 6.620205 8 1 0 -0.587038 0.914911 7.578762 9 1 0 -0.250550 -1.008441 6.448760 10 1 0 1.239613 -0.046801 6.354431 11 1 0 -0.977374 0.035748 4.206343 12 1 0 2.086250 -0.099417 4.170827 13 1 0 2.036116 -0.097300 1.786324 14 1 0 -1.018564 -0.013601 1.921247 15 1 0 -0.522913 -0.898104 -0.443218 16 1 0 -0.469190 0.860755 -0.436220 17 1 0 1.045167 -0.065437 -0.401617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499360 0.000000 3 C 2.518543 1.342961 0.000000 4 C 3.909995 2.520545 1.467529 0.000000 5 C 4.604911 3.106865 2.524081 1.342303 0.000000 6 C 6.097272 4.600788 3.902970 2.506710 1.496623 7 O 6.757265 5.286466 4.768408 3.491726 2.376885 8 H 7.688256 6.206170 5.647474 4.305970 3.205866 9 H 6.553378 5.074995 4.481138 3.171496 2.135925 10 H 6.497161 5.043354 4.091957 2.625084 2.140726 11 H 4.348607 2.896199 2.813150 2.120553 1.089341 12 H 4.680372 3.426909 2.164627 1.090778 2.083033 13 H 2.714611 2.085777 1.090618 2.166487 3.430066 14 H 2.205859 1.090566 2.105177 2.779105 2.861952 15 H 1.099039 2.157301 3.244248 4.554238 5.129105 16 H 1.099006 2.156359 3.240795 4.545657 5.117207 17 H 1.095298 2.158089 2.668255 4.135631 5.079507 6 7 8 9 10 6 C 0.000000 7 O 1.429477 0.000000 8 H 1.953725 0.969577 0.000000 9 H 1.104826 2.084890 2.255973 0.000000 10 H 1.102183 2.101158 2.400110 1.776016 0.000000 11 H 2.192299 2.655845 3.506921 2.578184 3.088062 12 H 2.693468 3.765582 4.448522 3.387615 2.342582 13 H 4.669243 5.592998 6.438777 5.272317 4.637302 14 H 4.316023 4.842300 5.749419 4.698715 4.975297 15 H 6.602222 7.327191 8.224555 6.898240 7.073843 16 H 6.601536 7.059251 8.016031 7.137551 7.060921 17 H 6.528426 7.282859 8.204366 7.035325 6.758871 11 12 13 14 15 11 H 0.000000 12 H 3.066809 0.000000 13 H 3.867210 2.385031 0.000000 14 H 2.286000 3.835080 3.058804 0.000000 15 H 4.764141 5.360508 3.487231 2.572686 0.000000 16 H 4.742603 5.355099 3.483408 2.573706 1.759694 17 H 5.033310 4.689590 2.402099 3.107631 1.775934 16 17 16 H 0.000000 17 H 1.775474 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5174725 0.8863522 0.8383992 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4683433393 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000104 0.000041 -0.000043 Rot= 1.000000 -0.000015 0.000017 -0.000070 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) = -309.826629836 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000950 0.000007944 -0.000002145 2 6 -0.000012090 -0.000301624 0.000000759 3 6 0.000026072 0.000634447 -0.000015088 4 6 -0.000028604 -0.000640268 0.000015656 5 6 0.000014891 0.000307890 -0.000010215 6 6 0.000004390 -0.000006920 0.000008178 7 8 -0.000006936 0.000001005 -0.000005246 8 1 0.000004644 0.000000209 -0.000000480 9 1 -0.000001662 0.000001702 -0.000000881 10 1 -0.000002221 0.000001065 0.000000881 11 1 -0.000001088 -0.000000858 0.000003976 12 1 0.000000454 0.000000362 0.000000743 13 1 0.000001062 0.000002188 0.000003048 14 1 0.000001293 0.000000052 -0.000000149 15 1 -0.000000560 -0.000002662 0.000001281 16 1 0.000001401 -0.000002710 -0.000001582 17 1 -0.000000096 -0.000001821 0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640268 RMS 0.000140102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299134 RMS 0.000051660 Search for a local minimum. Step number 8 out of a maximum of 78 on scan point 1 out of 51 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 3 4 5 6 7 8 DE= -3.46D-08 DEPred=-2.91D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.60D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00764 0.01132 0.01368 0.01666 Eigenvalues --- 0.01725 0.02367 0.02761 0.03045 0.06481 Eigenvalues --- 0.07149 0.07240 0.07623 0.11261 0.13875 Eigenvalues --- 0.15477 0.15877 0.15999 0.16001 0.16100 Eigenvalues --- 0.16186 0.16365 0.17488 0.21556 0.21879 Eigenvalues --- 0.22064 0.22674 0.23868 0.32541 0.32816 Eigenvalues --- 0.33161 0.33461 0.33806 0.33910 0.34220 Eigenvalues --- 0.34634 0.34717 0.34919 0.35192 0.37603 Eigenvalues --- 0.42763 0.53650 0.57072 0.617751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.35528522D-09. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.24556 -0.27325 0.02769 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00008431 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83338 0.00000 0.00000 0.00000 0.00001 2.83339 R2 2.07688 0.00000 0.00000 0.00000 0.00001 2.07689 R3 2.07682 -0.00000 -0.00000 -0.00000 -0.00001 2.07682 R4 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R5 2.53783 0.00000 -0.00001 0.00001 0.00000 2.53783 R6 2.06087 -0.00000 0.00000 -0.00001 -0.00000 2.06087 R7 2.77323 0.00001 0.00001 0.00003 0.00003 2.77326 R8 2.06097 -0.00000 -0.00000 -0.00000 -0.00000 2.06096 R9 2.53659 -0.00000 -0.00000 -0.00001 -0.00001 2.53658 R10 2.06127 0.00000 0.00000 0.00000 0.00000 2.06128 R11 2.82821 0.00000 0.00002 -0.00000 0.00001 2.82822 R12 2.05856 -0.00000 0.00000 -0.00000 -0.00000 2.05855 R13 2.70132 -0.00000 0.00001 -0.00002 -0.00000 2.70132 R14 2.08782 -0.00000 -0.00000 -0.00000 -0.00000 2.08782 R15 2.08282 -0.00000 0.00000 -0.00001 -0.00000 2.08282 R16 1.83223 -0.00000 0.00000 -0.00000 -0.00000 1.83223 A1 1.94282 -0.00000 -0.00003 -0.00001 -0.00004 1.94278 A2 1.94153 0.00000 0.00002 0.00002 0.00004 1.94157 A3 1.94795 -0.00000 0.00000 -0.00001 -0.00001 1.94794 A4 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A5 1.88601 0.00000 -0.00000 -0.00000 -0.00001 1.88600 A6 1.88533 -0.00000 0.00001 0.00001 0.00001 1.88534 A7 2.17608 0.00000 -0.00000 0.00002 0.00001 2.17609 A8 2.02281 -0.00000 0.00000 -0.00000 -0.00000 2.02281 A9 2.08430 -0.00000 -0.00000 -0.00001 -0.00001 2.08428 A10 2.22415 -0.00000 -0.00002 0.00001 -0.00001 2.22414 A11 2.05264 0.00000 0.00003 0.00000 0.00003 2.05267 A12 2.00636 -0.00000 -0.00001 -0.00001 -0.00002 2.00634 A13 2.23081 0.00001 0.00002 0.00002 0.00003 2.23084 A14 2.00340 -0.00000 -0.00001 -0.00000 -0.00002 2.00338 A15 2.04896 -0.00000 -0.00000 -0.00001 -0.00002 2.04894 A16 2.16276 -0.00000 0.00000 -0.00001 -0.00000 2.16276 A17 2.11269 0.00000 0.00002 0.00002 0.00004 2.11272 A18 2.00767 -0.00000 -0.00002 -0.00001 -0.00004 2.00764 A19 1.89581 -0.00001 0.00000 -0.00005 -0.00004 1.89576 A20 1.91041 0.00000 0.00000 0.00001 0.00002 1.91043 A21 1.91975 0.00000 -0.00000 0.00001 0.00001 1.91976 A22 1.92067 0.00000 -0.00000 0.00001 0.00000 1.92067 A23 1.94665 0.00000 0.00000 -0.00000 -0.00000 1.94665 A24 1.87039 0.00000 -0.00000 0.00002 0.00002 1.87041 A25 1.87623 -0.00000 0.00004 -0.00006 -0.00002 1.87621 D1 2.11234 -0.00000 0.00003 -0.00001 0.00002 2.11236 D2 -1.03038 -0.00000 0.00002 0.00002 0.00004 -1.03034 D3 -2.10367 -0.00000 0.00003 -0.00000 0.00003 -2.10364 D4 1.03679 -0.00000 0.00002 0.00003 0.00005 1.03684 D5 0.00346 0.00000 0.00006 0.00001 0.00007 0.00353 D6 -3.13926 0.00000 0.00004 0.00004 0.00009 -3.13918 D7 3.12922 0.00008 0.00008 -0.00001 0.00008 3.12929 D8 -0.00254 -0.00007 0.00007 0.00001 0.00008 -0.00246 D9 -0.01121 0.00008 0.00010 -0.00004 0.00006 -0.01115 D10 3.14022 -0.00007 0.00009 -0.00002 0.00006 3.14028 D11 -0.00000 -0.00030 -0.00000 0.00000 0.00000 -0.00000 D12 3.13421 -0.00015 0.00010 -0.00004 0.00005 3.13426 D13 3.13198 -0.00015 0.00001 -0.00002 -0.00001 3.13197 D14 -0.01700 -0.00000 0.00011 -0.00006 0.00005 -0.01695 D15 3.10308 0.00008 0.00008 -0.00005 0.00003 3.10311 D16 -0.02610 0.00008 0.00013 -0.00005 0.00008 -0.02601 D17 -0.03096 -0.00008 -0.00002 -0.00000 -0.00003 -0.03099 D18 3.12305 -0.00008 0.00003 -0.00000 0.00003 3.12307 D19 2.21610 -0.00000 0.00010 -0.00001 0.00009 2.21619 D20 -1.96959 -0.00000 0.00010 -0.00002 0.00008 -1.96951 D21 0.08105 0.00000 0.00010 0.00002 0.00012 0.08117 D22 -0.93723 -0.00000 0.00005 -0.00001 0.00004 -0.93719 D23 1.16026 -0.00000 0.00005 -0.00002 0.00003 1.16029 D24 -3.07228 0.00000 0.00005 0.00002 0.00007 -3.07222 D25 2.95146 0.00000 0.00006 0.00018 0.00025 2.95171 D26 0.86035 0.00000 0.00006 0.00019 0.00025 0.86060 D27 -1.21308 0.00000 0.00006 0.00017 0.00023 -1.21285 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.363833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.099 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0906 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4966 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4295 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3151 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2413 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6091 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3695 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0601 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0216 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6801 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8985 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.4213 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.4346 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.6074 -DE/DX = 0.0 ! ! A12 A(4,3,13) 114.9559 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.8161 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.7861 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.3965 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9172 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.048 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.0313 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6218 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4587 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9937 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0464 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5347 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1657 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5002 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0281 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.0366 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.5315 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.4038 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.1981 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.8666 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.2909 -DE/DX = 0.0001 ! ! D8 D(1,2,3,13) -0.1456 -DE/DX = -0.0001 ! ! D9 D(14,2,3,4) -0.6423 -DE/DX = 0.0001 ! ! D10 D(14,2,3,13) 179.9212 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = -0.0003 ! ! D12 D(2,3,4,12) 179.577 -DE/DX = -0.0002 ! ! D13 D(13,3,4,5) 179.4492 -DE/DX = -0.0002 ! ! D14 D(13,3,4,12) -0.9738 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.7933 -DE/DX = 0.0001 ! ! D16 D(3,4,5,11) -1.4952 -DE/DX = 0.0001 ! ! D17 D(12,4,5,6) -1.7741 -DE/DX = -0.0001 ! ! D18 D(12,4,5,11) 178.9374 -DE/DX = -0.0001 ! ! D19 D(4,5,6,7) 126.9733 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.8491 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.6438 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.6994 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.4781 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.0289 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.1063 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.2944 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.5043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01878516 RMS(Int)= 0.01083788 Iteration 2 RMS(Cart)= 0.00048358 RMS(Int)= 0.01083541 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.01083541 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083541 Iteration 1 RMS(Cart)= 0.00948108 RMS(Int)= 0.00547652 Iteration 2 RMS(Cart)= 0.00479348 RMS(Int)= 0.00612205 Iteration 3 RMS(Cart)= 0.00242298 RMS(Int)= 0.00685344 Iteration 4 RMS(Cart)= 0.00122440 RMS(Int)= 0.00729534 Iteration 5 RMS(Cart)= 0.00061860 RMS(Int)= 0.00753343 Iteration 6 RMS(Cart)= 0.00031250 RMS(Int)= 0.00765709 Iteration 7 RMS(Cart)= 0.00015786 RMS(Int)= 0.00772037 Iteration 8 RMS(Cart)= 0.00007974 RMS(Int)= 0.00775254 Iteration 9 RMS(Cart)= 0.00004028 RMS(Int)= 0.00776884 Iteration 10 RMS(Cart)= 0.00002035 RMS(Int)= 0.00777708 Iteration 11 RMS(Cart)= 0.00001028 RMS(Int)= 0.00778125 Iteration 12 RMS(Cart)= 0.00000519 RMS(Int)= 0.00778336 Iteration 13 RMS(Cart)= 0.00000262 RMS(Int)= 0.00778442 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00778496 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00778523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015673 -0.034901 -0.026615 2 6 0 -0.025104 -0.022479 1.472150 3 6 0 1.055173 -0.097256 2.266579 4 6 0 1.089000 -0.039081 3.732651 5 6 0 0.047622 -0.033029 4.579624 6 6 0 0.183159 -0.058506 6.069895 7 8 0 -0.567062 1.029425 6.615037 8 1 0 -0.613488 0.899539 7.574756 9 1 0 -0.203854 -1.017737 6.458330 10 1 0 1.246820 0.001609 6.352699 11 1 0 -0.977147 -0.020159 4.210159 12 1 0 2.088315 -0.064879 4.169134 13 1 0 2.032331 -0.144041 1.784450 14 1 0 -1.016079 0.054605 1.921120 15 1 0 -0.564283 -0.874497 -0.435036 16 1 0 -0.427307 0.880004 -0.444601 17 1 0 1.041646 -0.116612 -0.401589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499371 0.000000 3 C 2.518569 1.343022 0.000000 4 C 3.909492 2.520192 1.467615 0.000000 5 C 4.606350 3.108343 2.523779 1.342337 0.000000 6 C 6.098856 4.602601 3.902194 2.506718 1.496639 7 O 6.751586 5.277264 4.775996 3.491761 2.376879 8 H 7.684391 6.199848 5.652855 4.305955 3.205864 9 H 6.562672 5.087680 4.472495 3.171524 2.135984 10 H 6.497131 5.043623 4.091806 2.625112 2.140811 11 H 4.351570 2.898807 2.813142 2.120692 1.089413 12 H 4.679856 3.426669 2.165212 1.090786 2.081813 13 H 2.712706 2.084550 1.090631 2.167113 3.429926 14 H 2.205945 1.090664 2.105347 2.778809 2.864748 15 H 1.099126 2.157315 3.244298 4.560798 5.121456 16 H 1.099088 2.156427 3.240877 4.537988 5.128549 17 H 1.095401 2.158174 2.668273 4.135238 5.080114 6 7 8 9 10 6 C 0.000000 7 O 1.429547 0.000000 8 H 1.953741 0.969580 0.000000 9 H 1.104891 2.085029 2.256136 0.000000 10 H 1.102256 2.101284 2.400093 1.776142 0.000000 11 H 2.192350 2.655793 3.506937 2.578258 3.088200 12 H 2.691200 3.772396 4.452877 3.376744 2.341046 13 H 4.668169 5.609674 6.451129 5.254430 4.637580 14 H 4.320104 4.815054 5.730584 4.732431 4.976185 15 H 6.598382 7.302634 8.204048 6.904269 7.079619 16 H 6.610002 7.062602 8.021542 7.162528 7.055322 17 H 6.528437 7.289334 8.209392 7.030063 6.758438 11 12 13 14 15 11 H 0.000000 12 H 3.066062 0.000000 13 H 3.867346 2.386654 0.000000 14 H 2.290590 3.834723 3.057931 0.000000 15 H 4.741116 5.374955 3.493149 2.572707 0.000000 16 H 4.772777 5.339260 3.473781 2.573824 1.759866 17 H 5.035181 4.689318 2.400203 3.107817 1.776096 16 17 16 H 0.000000 17 H 1.775645 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4731429 0.8877007 0.8379225 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4628916728 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.003094 -0.000771 -0.001769 Rot= 0.999994 -0.000468 0.000629 -0.003383 Ang= -0.40 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) = -309.826398011 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031438 -0.000462616 -0.000034041 2 6 -0.000211920 -0.001060151 0.000087416 3 6 0.000308246 0.006045140 -0.000346163 4 6 -0.000162223 -0.006217464 0.000283034 5 6 -0.000159778 0.001126792 -0.000018294 6 6 0.000014615 0.000497273 -0.000047012 7 8 0.000016825 -0.000050463 0.000124716 8 1 -0.000012555 0.000030380 0.000024389 9 1 -0.000010396 0.000030591 -0.000124745 10 1 -0.000044054 -0.000002929 0.000000819 11 1 0.000045995 -0.000133457 0.000021584 12 1 0.000164621 0.001460975 -0.000158126 13 1 0.000038750 -0.001395247 0.000157496 14 1 0.000055106 0.000130816 -0.000017159 15 1 0.000041873 0.000051947 -0.000097539 16 1 0.000007500 -0.000042182 0.000126838 17 1 -0.000061169 -0.000009405 0.000016785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217464 RMS 0.001273676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571195 RMS 0.000397387 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 2 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00764 0.01135 0.01373 0.01666 Eigenvalues --- 0.01725 0.02372 0.02761 0.03048 0.06482 Eigenvalues --- 0.07150 0.07240 0.07623 0.11260 0.13874 Eigenvalues --- 0.15458 0.15860 0.15990 0.16001 0.16094 Eigenvalues --- 0.16183 0.16361 0.17488 0.21561 0.21879 Eigenvalues --- 0.22065 0.22678 0.23870 0.32541 0.32816 Eigenvalues --- 0.33161 0.33461 0.33806 0.33910 0.34220 Eigenvalues --- 0.34634 0.34717 0.34919 0.35192 0.37603 Eigenvalues --- 0.42763 0.53650 0.57072 0.617741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.15084537D-04 EMin= 2.42515126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03167592 RMS(Int)= 0.00058901 Iteration 2 RMS(Cart)= 0.00145535 RMS(Int)= 0.00014563 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00014563 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83340 -0.00001 0.00000 0.00024 0.00024 2.83364 R2 2.07705 -0.00003 0.00000 0.00007 0.00007 2.07712 R3 2.07698 -0.00009 0.00000 -0.00042 -0.00042 2.07656 R4 2.07001 -0.00006 0.00000 -0.00024 -0.00024 2.06977 R5 2.53794 0.00004 0.00000 0.00010 0.00010 2.53805 R6 2.06106 -0.00005 0.00000 -0.00029 -0.00029 2.06076 R7 2.77339 -0.00003 0.00000 0.00132 0.00132 2.77471 R8 2.06099 0.00002 0.00000 -0.00014 -0.00014 2.06086 R9 2.53665 0.00011 0.00000 -0.00045 -0.00045 2.53620 R10 2.06129 0.00005 0.00000 0.00032 0.00032 2.06161 R11 2.82824 -0.00003 0.00000 0.00061 0.00061 2.82885 R12 2.05869 -0.00005 0.00000 -0.00014 -0.00014 2.05855 R13 2.70145 0.00004 0.00000 0.00031 0.00031 2.70176 R14 2.08794 -0.00007 0.00000 -0.00053 -0.00053 2.08741 R15 2.08296 -0.00004 0.00000 -0.00033 -0.00033 2.08263 R16 1.83224 0.00002 0.00000 0.00003 0.00003 1.83228 A1 1.94273 0.00020 0.00000 0.00013 0.00013 1.94286 A2 1.94152 -0.00019 0.00000 -0.00022 -0.00022 1.94130 A3 1.94794 0.00001 0.00000 0.00002 0.00002 1.94796 A4 1.85655 -0.00001 0.00000 -0.00007 -0.00007 1.85649 A5 1.88602 -0.00007 0.00000 -0.00058 -0.00058 1.88543 A6 1.88537 0.00006 0.00000 0.00072 0.00072 1.88609 A7 2.17602 0.00002 0.00000 0.00027 0.00027 2.17630 A8 2.02281 -0.00001 0.00000 0.00007 0.00007 2.02288 A9 2.08435 -0.00001 0.00000 -0.00034 -0.00034 2.08401 A10 2.22337 0.00001 0.00000 -0.00085 -0.00130 2.22207 A11 2.05056 0.00021 0.00000 0.00405 0.00361 2.05417 A12 2.00716 -0.00013 0.00000 0.00015 -0.00030 2.00686 A13 2.23015 0.00006 0.00000 0.00231 0.00178 2.23192 A14 2.00414 -0.00016 0.00000 -0.00060 -0.00113 2.00302 A15 2.04695 0.00019 0.00000 0.00180 0.00128 2.04822 A16 2.16271 0.00002 0.00000 -0.00017 -0.00017 2.16254 A17 2.11277 -0.00001 0.00000 0.00117 0.00117 2.11394 A18 2.00765 -0.00001 0.00000 -0.00100 -0.00100 2.00665 A19 1.89572 0.00027 0.00000 -0.00145 -0.00145 1.89426 A20 1.91041 -0.00019 0.00000 0.00006 0.00006 1.91047 A21 1.91978 -0.00003 0.00000 0.00065 0.00065 1.92042 A22 1.92071 -0.00003 0.00000 -0.00018 -0.00018 1.92053 A23 1.94666 -0.00008 0.00000 -0.00017 -0.00017 1.94649 A24 1.87042 0.00005 0.00000 0.00114 0.00114 1.87156 A25 1.87616 0.00006 0.00000 -0.00097 -0.00097 1.87519 D1 2.11236 -0.00003 0.00000 0.00311 0.00311 2.11547 D2 -1.03034 0.00007 0.00000 0.00231 0.00231 -1.02803 D3 -2.10364 -0.00004 0.00000 0.00297 0.00297 -2.10067 D4 1.03684 0.00007 0.00000 0.00217 0.00217 1.03901 D5 0.00353 -0.00009 0.00000 0.00375 0.00375 0.00728 D6 -3.13918 0.00002 0.00000 0.00296 0.00296 -3.13622 D7 3.09756 0.00108 0.00000 0.04290 0.04294 3.14051 D8 0.02927 -0.00046 0.00000 -0.01575 -0.01579 0.01348 D9 -0.04288 0.00097 0.00000 0.04373 0.04377 0.00088 D10 -3.11117 -0.00057 0.00000 -0.01493 -0.01497 -3.12614 D11 0.12566 -0.00153 0.00000 0.00000 0.00001 0.12567 D12 -3.08542 0.00006 0.00000 0.06257 0.06256 -3.02286 D13 -3.08768 -0.00002 0.00000 0.05756 0.05753 -3.03015 D14 -0.01558 0.00157 0.00000 0.12013 0.12008 0.10450 D15 3.07137 0.00112 0.00000 0.04743 0.04745 3.11883 D16 -0.05775 0.00100 0.00000 0.04724 0.04727 -0.01048 D17 0.00074 -0.00049 0.00000 -0.01639 -0.01642 -0.01568 D18 -3.12838 -0.00061 0.00000 -0.01657 -0.01660 3.13821 D19 2.21619 -0.00004 0.00000 -0.00965 -0.00965 2.20654 D20 -1.96951 -0.00003 0.00000 -0.01071 -0.01071 -1.98022 D21 0.08117 -0.00010 0.00000 -0.00891 -0.00891 0.07226 D22 -0.93719 0.00007 0.00000 -0.00946 -0.00946 -0.94666 D23 1.16029 0.00009 0.00000 -0.01052 -0.01052 1.14977 D24 -3.07222 0.00001 0.00000 -0.00872 -0.00872 -3.08094 D25 2.95170 -0.00006 0.00000 0.00823 0.00823 2.95993 D26 0.86063 0.00003 0.00000 0.00916 0.00916 0.86978 D27 -1.21286 0.00004 0.00000 0.00796 0.00796 -1.20491 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.133321 0.001800 NO RMS Displacement 0.031822 0.001200 NO Predicted change in Energy=-2.147620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013261 -0.031049 -0.025467 2 6 0 -0.022456 0.004725 1.473180 3 6 0 1.057946 -0.085227 2.265956 4 6 0 1.089977 -0.055554 3.733619 5 6 0 0.049252 -0.066292 4.580974 6 6 0 0.186092 -0.061708 6.071660 7 8 0 -0.586853 1.020914 6.595641 8 1 0 -0.624067 0.912152 7.558401 9 1 0 -0.181702 -1.020782 6.477951 10 1 0 1.248016 0.026273 6.353009 11 1 0 -0.975877 -0.090710 4.213320 12 1 0 2.090154 -0.027571 4.168419 13 1 0 2.032588 -0.179006 1.785752 14 1 0 -1.009521 0.114059 1.923693 15 1 0 -0.591338 -0.859927 -0.419902 16 1 0 -0.405212 0.889513 -0.455529 17 1 0 1.035156 -0.147807 -0.401932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499500 0.000000 3 C 2.518912 1.343076 0.000000 4 C 3.910326 2.520065 1.468313 0.000000 5 C 4.606717 3.109432 2.525299 1.342100 0.000000 6 C 6.099653 4.603686 3.904365 2.506687 1.496960 7 O 6.730961 5.252693 4.761836 3.487364 2.376032 8 H 7.668825 6.181850 5.642155 4.301553 3.205586 9 H 6.581188 5.111238 4.489198 3.174932 2.136098 10 H 6.497143 5.042548 4.092990 2.625428 2.141428 11 H 4.353076 2.902841 2.815794 2.121108 1.089337 12 H 4.679977 3.424687 2.165213 1.090957 2.082542 13 H 2.716631 2.086783 1.090558 2.167474 3.429227 14 H 2.205984 1.090510 2.105060 2.777138 2.866125 15 H 1.099163 2.157548 3.245633 4.552536 5.103820 16 H 1.098866 2.156217 3.239973 4.547275 5.146500 17 H 1.095275 2.158207 2.668719 4.136944 5.080158 6 7 8 9 10 6 C 0.000000 7 O 1.429711 0.000000 8 H 1.953244 0.969599 0.000000 9 H 1.104612 2.084831 2.258161 0.000000 10 H 1.102080 2.101173 2.396340 1.776522 0.000000 11 H 2.191903 2.657537 3.509853 2.573772 3.088309 12 H 2.692386 3.762591 4.443203 3.388471 2.341907 13 H 4.668224 5.606810 6.447629 5.256273 4.638699 14 H 4.320419 4.777880 5.703987 4.765965 4.972225 15 H 6.586496 7.263293 8.172800 6.911878 7.073960 16 H 6.622587 7.054733 8.016950 7.195299 7.059358 17 H 6.529603 7.277558 8.200210 7.040996 6.760536 11 12 13 14 15 11 H 0.000000 12 H 3.067010 0.000000 13 H 3.866749 2.388169 0.000000 14 H 2.299012 3.829731 3.059304 0.000000 15 H 4.712358 5.379211 3.494789 2.572151 0.000000 16 H 4.804649 5.333741 3.479646 2.574338 1.759674 17 H 5.034687 4.692078 2.404538 3.107702 1.775647 16 17 16 H 0.000000 17 H 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3438897 0.8910788 0.8400689 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5056226007 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.005772 0.009223 -0.004741 Rot= 0.999999 -0.001030 0.000646 -0.001006 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) = -309.826609396 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007587 0.000066437 0.000066884 2 6 0.000191565 -0.000424422 0.000016298 3 6 -0.000432475 0.000104620 0.000415363 4 6 0.000271918 0.000127030 -0.000346285 5 6 -0.000094994 0.000162841 0.000032277 6 6 -0.000120910 0.000054234 -0.000147753 7 8 0.000113752 -0.000064315 0.000074351 8 1 -0.000079315 0.000044434 0.000028144 9 1 0.000018169 -0.000072803 0.000096466 10 1 0.000013864 -0.000027645 -0.000017420 11 1 0.000072583 -0.000140124 -0.000156289 12 1 -0.000034515 -0.000020691 -0.000062072 13 1 0.000017885 -0.000103331 -0.000060833 14 1 0.000017188 0.000176040 0.000077193 15 1 0.000052708 0.000036696 0.000105382 16 1 -0.000031610 0.000041656 -0.000103586 17 1 0.000016600 0.000039343 -0.000018119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432475 RMS 0.000144708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493579 RMS 0.000114539 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 2 out of 51 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= -2.11D-04 DEPred=-2.15D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.4270D+00 5.3472D-01 Trust test= 9.84D-01 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00768 0.01106 0.01322 0.01668 Eigenvalues --- 0.01836 0.02365 0.02764 0.03047 0.06497 Eigenvalues --- 0.07152 0.07241 0.07622 0.11253 0.13872 Eigenvalues --- 0.15493 0.15871 0.15995 0.16001 0.16112 Eigenvalues --- 0.16223 0.16369 0.17490 0.21582 0.21888 Eigenvalues --- 0.22071 0.22670 0.23871 0.32542 0.32817 Eigenvalues --- 0.33166 0.33461 0.33805 0.33921 0.34220 Eigenvalues --- 0.34637 0.34716 0.34918 0.35193 0.37648 Eigenvalues --- 0.42765 0.53650 0.57070 0.618181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.95599786D-06 EMin= 2.42473482D-03 Quartic linear search produced a step of 0.01806. Iteration 1 RMS(Cart)= 0.00268589 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83364 -0.00005 0.00000 -0.00023 -0.00022 2.83342 R2 2.07712 -0.00009 0.00000 -0.00028 -0.00028 2.07684 R3 2.07656 0.00009 -0.00001 0.00026 0.00025 2.07681 R4 2.06977 0.00002 -0.00000 0.00004 0.00004 2.06981 R5 2.53805 -0.00029 0.00000 -0.00025 -0.00024 2.53780 R6 2.06076 0.00003 -0.00001 0.00012 0.00011 2.06088 R7 2.77471 -0.00049 0.00002 -0.00112 -0.00110 2.77361 R8 2.06086 0.00005 -0.00000 0.00024 0.00024 2.06109 R9 2.53620 0.00000 -0.00001 0.00003 0.00003 2.53623 R10 2.06161 -0.00006 0.00001 -0.00018 -0.00017 2.06144 R11 2.82885 0.00003 0.00001 0.00009 0.00010 2.82895 R12 2.05855 -0.00001 -0.00000 -0.00007 -0.00008 2.05847 R13 2.70176 0.00000 0.00001 0.00005 0.00006 2.70182 R14 2.08741 0.00009 -0.00001 0.00026 0.00026 2.08767 R15 2.08263 0.00001 -0.00001 0.00000 -0.00000 2.08262 R16 1.83228 0.00003 0.00000 0.00005 0.00005 1.83233 A1 1.94286 -0.00013 0.00000 -0.00096 -0.00096 1.94189 A2 1.94130 0.00013 -0.00000 0.00098 0.00098 1.94228 A3 1.94796 0.00002 0.00000 -0.00003 -0.00003 1.94794 A4 1.85649 0.00000 -0.00000 0.00006 0.00005 1.85654 A5 1.88543 0.00004 -0.00001 0.00010 0.00009 1.88552 A6 1.88609 -0.00005 0.00001 -0.00015 -0.00013 1.88595 A7 2.17630 0.00001 0.00000 0.00008 0.00008 2.17638 A8 2.02288 0.00007 0.00000 0.00029 0.00028 2.02316 A9 2.08401 -0.00008 -0.00001 -0.00038 -0.00039 2.08362 A10 2.22207 -0.00003 -0.00002 -0.00001 -0.00004 2.22203 A11 2.05417 -0.00003 0.00007 -0.00028 -0.00023 2.05394 A12 2.00686 0.00006 -0.00001 0.00033 0.00031 2.00718 A13 2.23192 -0.00041 0.00003 -0.00175 -0.00172 2.23020 A14 2.00302 0.00016 -0.00002 0.00068 0.00065 2.00367 A15 2.04822 0.00025 0.00002 0.00107 0.00108 2.04930 A16 2.16254 0.00012 -0.00000 0.00052 0.00052 2.16306 A17 2.11394 -0.00024 0.00002 -0.00141 -0.00139 2.11255 A18 2.00665 0.00012 -0.00002 0.00084 0.00082 2.00746 A19 1.89426 0.00010 -0.00003 0.00053 0.00050 1.89477 A20 1.91047 0.00004 0.00000 0.00053 0.00053 1.91099 A21 1.92042 -0.00006 0.00001 -0.00045 -0.00044 1.91998 A22 1.92053 -0.00004 -0.00000 -0.00003 -0.00003 1.92050 A23 1.94649 -0.00001 -0.00000 -0.00014 -0.00015 1.94634 A24 1.87156 -0.00003 0.00002 -0.00044 -0.00042 1.87114 A25 1.87519 0.00015 -0.00002 0.00089 0.00087 1.87607 D1 2.11547 0.00001 0.00006 -0.00038 -0.00033 2.11514 D2 -1.02803 -0.00009 0.00004 -0.00650 -0.00646 -1.03449 D3 -2.10067 0.00001 0.00005 -0.00030 -0.00025 -2.10092 D4 1.03901 -0.00008 0.00004 -0.00642 -0.00638 1.03263 D5 0.00728 0.00004 0.00007 0.00017 0.00024 0.00752 D6 -3.13622 -0.00005 0.00005 -0.00594 -0.00589 3.14107 D7 3.14051 -0.00004 0.00078 -0.00150 -0.00073 3.13978 D8 0.01348 -0.00006 -0.00029 -0.00509 -0.00537 0.00811 D9 0.00088 0.00006 0.00079 0.00481 0.00560 0.00649 D10 -3.12614 0.00004 -0.00027 0.00123 0.00096 -3.12519 D11 0.12567 0.00009 0.00000 0.00000 -0.00000 0.12567 D12 -3.02286 0.00002 0.00113 -0.00026 0.00087 -3.02199 D13 -3.03015 0.00012 0.00104 0.00350 0.00454 -3.02562 D14 0.10450 0.00004 0.00217 0.00324 0.00540 0.10991 D15 3.11883 -0.00007 0.00086 -0.00212 -0.00126 3.11756 D16 -0.01048 0.00002 0.00085 0.00290 0.00375 -0.00673 D17 -0.01568 0.00000 -0.00030 -0.00185 -0.00215 -0.01783 D18 3.13821 0.00009 -0.00030 0.00317 0.00286 3.14107 D19 2.20654 0.00003 -0.00017 0.00030 0.00012 2.20667 D20 -1.98022 0.00007 -0.00019 0.00090 0.00071 -1.97951 D21 0.07226 0.00002 -0.00016 0.00042 0.00026 0.07251 D22 -0.94666 -0.00006 -0.00017 -0.00446 -0.00463 -0.95129 D23 1.14977 -0.00002 -0.00019 -0.00386 -0.00405 1.14572 D24 -3.08094 -0.00007 -0.00016 -0.00434 -0.00450 -3.08544 D25 2.95993 0.00001 0.00015 -0.00125 -0.00110 2.95883 D26 0.86978 -0.00008 0.00017 -0.00220 -0.00203 0.86775 D27 -1.20491 -0.00000 0.00014 -0.00154 -0.00140 -1.20631 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.009539 0.001800 NO RMS Displacement 0.002686 0.001200 NO Predicted change in Energy=-3.544633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012296 -0.031068 -0.024043 2 6 0 -0.022075 0.004457 1.474523 3 6 0 1.058937 -0.084941 2.266312 4 6 0 1.092179 -0.054620 3.733354 5 6 0 0.050695 -0.065241 4.579799 6 6 0 0.185467 -0.061608 6.070731 7 8 0 -0.587528 1.020897 6.594961 8 1 0 -0.627156 0.911336 7.557563 9 1 0 -0.182696 -1.020927 6.476478 10 1 0 1.247148 0.025867 6.353146 11 1 0 -0.973476 -0.093531 4.209881 12 1 0 2.092332 -0.025397 4.167898 13 1 0 2.032763 -0.183229 1.785072 14 1 0 -1.008103 0.119106 1.926129 15 1 0 -0.592066 -0.860628 -0.417002 16 1 0 -0.407221 0.888932 -0.454628 17 1 0 1.033919 -0.147399 -0.401430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499381 0.000000 3 C 2.518747 1.342947 0.000000 4 C 3.909570 2.519398 1.467732 0.000000 5 C 4.604129 3.106911 2.523721 1.342114 0.000000 6 C 6.097311 4.601366 3.903473 2.507091 1.497015 7 O 6.728866 5.250883 4.761400 3.488115 2.376531 8 H 7.666666 6.179962 5.642058 4.302761 3.206285 9 H 6.578344 5.108499 4.488120 3.175497 2.136632 10 H 6.495894 5.041066 4.092666 2.625605 2.141158 11 H 4.347616 2.897749 2.812160 2.120264 1.089296 12 H 4.679632 3.424307 2.165059 1.090867 2.083155 13 H 2.716309 2.086630 1.090683 2.167266 3.428267 14 H 2.206113 1.090570 2.104760 2.776225 2.863041 15 H 1.099017 2.156648 3.244638 4.551020 5.100373 16 H 1.098998 2.156910 3.240611 4.547272 5.144472 17 H 1.095294 2.158097 2.668590 4.136235 5.078004 6 7 8 9 10 6 C 0.000000 7 O 1.429740 0.000000 8 H 1.953880 0.969627 0.000000 9 H 1.104747 2.084940 2.258303 0.000000 10 H 1.102078 2.101094 2.397434 1.776356 0.000000 11 H 2.192471 2.660735 3.512359 2.573491 3.088528 12 H 2.694108 3.763910 4.445550 3.390630 2.343560 13 H 4.668423 5.608109 6.449411 5.255405 4.639851 14 H 4.316827 4.773689 5.699632 4.763051 4.969238 15 H 6.582832 7.260013 8.169136 6.907485 7.071314 16 H 6.620810 7.053130 8.015241 7.192928 7.058867 17 H 6.528101 7.276228 8.199126 7.039092 6.760162 11 12 13 14 15 11 H 0.000000 12 H 3.066853 0.000000 13 H 3.863317 2.388791 0.000000 14 H 2.293892 3.828722 3.059112 0.000000 15 H 4.705525 5.378189 3.492524 2.573563 0.000000 16 H 4.800368 5.333996 3.481279 2.573265 1.759700 17 H 5.029586 4.691896 2.404114 3.107798 1.775603 16 17 16 H 0.000000 17 H 1.775864 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3321282 0.8917224 0.8405266 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5379473136 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000488 -0.000176 -0.000021 Rot= 1.000000 0.000029 -0.000001 -0.000169 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) = -309.826613219 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004007 -0.000039597 0.000021082 2 6 0.000105652 0.000211654 0.000003950 3 6 -0.000169903 -0.000340837 0.000070929 4 6 0.000113635 0.000301816 -0.000061720 5 6 -0.000082172 -0.000162170 0.000148539 6 6 -0.000051711 0.000079517 -0.000034497 7 8 0.000052478 -0.000017509 -0.000002392 8 1 -0.000020826 -0.000025497 -0.000022730 9 1 0.000013909 -0.000007376 -0.000008506 10 1 0.000028449 -0.000006922 -0.000005068 11 1 0.000019093 -0.000007676 -0.000063536 12 1 -0.000010300 -0.000010149 -0.000005924 13 1 -0.000023716 0.000023228 -0.000026609 14 1 0.000020165 0.000027967 0.000011512 15 1 0.000005228 -0.000021026 -0.000031982 16 1 -0.000007624 -0.000017812 0.000021440 17 1 0.000003637 0.000012389 -0.000014488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340837 RMS 0.000088295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153017 RMS 0.000040417 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 2 out of 51 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= -3.82D-06 DEPred=-3.54D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 1.4270D+00 5.5072D-02 Trust test= 1.08D+00 RLast= 1.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00701 0.01188 0.01249 0.01673 Eigenvalues --- 0.01923 0.02332 0.02778 0.03092 0.06517 Eigenvalues --- 0.07180 0.07246 0.07582 0.11289 0.13899 Eigenvalues --- 0.14790 0.15816 0.15995 0.16002 0.16106 Eigenvalues --- 0.16255 0.16701 0.17520 0.20623 0.21903 Eigenvalues --- 0.22062 0.22841 0.23872 0.32568 0.32879 Eigenvalues --- 0.33192 0.33465 0.33812 0.34116 0.34231 Eigenvalues --- 0.34622 0.34716 0.34937 0.35230 0.37532 Eigenvalues --- 0.42807 0.53681 0.57059 0.610541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.31596281D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17648 -0.17648 Iteration 1 RMS(Cart)= 0.00120956 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83342 0.00001 -0.00004 0.00002 -0.00002 2.83340 R2 2.07684 0.00002 -0.00005 0.00010 0.00005 2.07690 R3 2.07681 -0.00002 0.00004 -0.00009 -0.00005 2.07676 R4 2.06981 0.00001 0.00001 0.00002 0.00002 2.06983 R5 2.53780 -0.00010 -0.00004 -0.00012 -0.00016 2.53764 R6 2.06088 -0.00001 0.00002 -0.00003 -0.00001 2.06087 R7 2.77361 -0.00005 -0.00019 -0.00005 -0.00024 2.77337 R8 2.06109 -0.00001 0.00004 -0.00003 0.00001 2.06110 R9 2.53623 0.00004 0.00000 0.00009 0.00009 2.53632 R10 2.06144 -0.00001 -0.00003 -0.00003 -0.00006 2.06138 R11 2.82895 -0.00007 0.00002 -0.00026 -0.00024 2.82871 R12 2.05847 0.00000 -0.00001 0.00001 -0.00000 2.05847 R13 2.70182 -0.00006 0.00001 -0.00017 -0.00016 2.70165 R14 2.08767 -0.00000 0.00005 -0.00002 0.00002 2.08769 R15 2.08262 0.00003 -0.00000 0.00008 0.00008 2.08271 R16 1.83233 -0.00002 0.00001 -0.00005 -0.00004 1.83229 A1 1.94189 0.00004 -0.00017 0.00039 0.00022 1.94211 A2 1.94228 -0.00003 0.00017 -0.00034 -0.00017 1.94211 A3 1.94794 0.00002 -0.00000 0.00009 0.00009 1.94803 A4 1.85654 -0.00001 0.00001 -0.00004 -0.00003 1.85651 A5 1.88552 -0.00002 0.00002 -0.00007 -0.00006 1.88547 A6 1.88595 0.00000 -0.00002 -0.00003 -0.00006 1.88590 A7 2.17638 -0.00000 0.00001 -0.00000 0.00001 2.17639 A8 2.02316 0.00002 0.00005 0.00008 0.00013 2.02329 A9 2.08362 -0.00002 -0.00007 -0.00006 -0.00013 2.08349 A10 2.22203 0.00005 -0.00001 0.00032 0.00031 2.22234 A11 2.05394 -0.00006 -0.00004 -0.00039 -0.00043 2.05351 A12 2.00718 0.00001 0.00006 0.00007 0.00012 2.00730 A13 2.23020 -0.00008 -0.00030 -0.00026 -0.00057 2.22963 A14 2.00367 0.00004 0.00011 0.00015 0.00026 2.00393 A15 2.04930 0.00004 0.00019 0.00011 0.00030 2.04961 A16 2.16306 0.00000 0.00009 -0.00003 0.00006 2.16311 A17 2.11255 -0.00007 -0.00025 -0.00036 -0.00061 2.11194 A18 2.00746 0.00007 0.00014 0.00040 0.00055 2.00801 A19 1.89477 0.00002 0.00009 0.00009 0.00018 1.89495 A20 1.91099 -0.00002 0.00009 -0.00030 -0.00021 1.91078 A21 1.91998 -0.00000 -0.00008 0.00002 -0.00005 1.91993 A22 1.92050 0.00001 -0.00001 0.00006 0.00005 1.92056 A23 1.94634 0.00001 -0.00003 0.00017 0.00015 1.94649 A24 1.87114 -0.00000 -0.00007 -0.00006 -0.00013 1.87101 A25 1.87607 -0.00002 0.00015 -0.00024 -0.00008 1.87598 D1 2.11514 -0.00002 -0.00006 -0.00250 -0.00255 2.11259 D2 -1.03449 -0.00000 -0.00114 -0.00085 -0.00199 -1.03648 D3 -2.10092 -0.00002 -0.00004 -0.00252 -0.00256 -2.10348 D4 1.03263 -0.00000 -0.00113 -0.00087 -0.00200 1.03063 D5 0.00752 -0.00003 0.00004 -0.00273 -0.00269 0.00483 D6 3.14107 -0.00001 -0.00104 -0.00109 -0.00213 3.13895 D7 3.13978 -0.00000 -0.00013 0.00155 0.00142 3.14121 D8 0.00811 0.00007 -0.00095 0.00174 0.00079 0.00890 D9 0.00649 -0.00002 0.00099 -0.00015 0.00084 0.00733 D10 -3.12519 0.00005 0.00017 0.00004 0.00021 -3.12498 D11 0.12567 0.00015 -0.00000 0.00000 -0.00000 0.12566 D12 -3.02199 0.00007 0.00015 -0.00029 -0.00013 -3.02213 D13 -3.02562 0.00008 0.00080 -0.00019 0.00061 -3.02500 D14 0.10991 0.00000 0.00095 -0.00047 0.00048 0.11039 D15 3.11756 -0.00004 -0.00022 -0.00002 -0.00024 3.11732 D16 -0.00673 -0.00003 0.00066 -0.00028 0.00038 -0.00635 D17 -0.01783 0.00004 -0.00038 0.00027 -0.00010 -0.01793 D18 3.14107 0.00005 0.00051 0.00001 0.00051 3.14158 D19 2.20667 0.00001 0.00002 0.00062 0.00064 2.20731 D20 -1.97951 0.00001 0.00012 0.00057 0.00069 -1.97882 D21 0.07251 -0.00001 0.00005 0.00033 0.00038 0.07289 D22 -0.95129 0.00000 -0.00082 0.00086 0.00004 -0.95124 D23 1.14572 0.00001 -0.00071 0.00081 0.00009 1.14582 D24 -3.08544 -0.00001 -0.00079 0.00058 -0.00022 -3.08566 D25 2.95883 -0.00003 -0.00019 -0.00175 -0.00194 2.95689 D26 0.86775 -0.00001 -0.00036 -0.00147 -0.00183 0.86592 D27 -1.20631 -0.00002 -0.00025 -0.00155 -0.00180 -1.20810 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004719 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-3.655032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012091 -0.031543 -0.023686 2 6 0 -0.021969 0.005614 1.474837 3 6 0 1.058971 -0.084497 2.266494 4 6 0 1.092779 -0.054375 3.733400 5 6 0 0.051091 -0.064489 4.579678 6 6 0 0.185492 -0.061439 6.070516 7 8 0 -0.587390 1.020823 6.595178 8 1 0 -0.628608 0.909715 7.557517 9 1 0 -0.182882 -1.020973 6.475594 10 1 0 1.247193 0.025543 6.353173 11 1 0 -0.972792 -0.092474 4.208943 12 1 0 2.092975 -0.025943 4.167823 13 1 0 2.032445 -0.183921 1.784766 14 1 0 -1.007750 0.121604 1.926624 15 1 0 -0.591398 -0.862170 -0.415811 16 1 0 -0.408582 0.887550 -0.455018 17 1 0 1.033749 -0.147018 -0.401282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499370 0.000000 3 C 2.518667 1.342860 0.000000 4 C 3.909489 2.519399 1.467605 0.000000 5 C 4.603647 3.106492 2.523300 1.342163 0.000000 6 C 6.096742 4.600848 3.903086 2.507056 1.496887 7 O 6.728761 5.250547 4.761276 3.488379 2.376511 8 H 7.666231 6.179353 5.641924 4.303082 3.206024 9 H 6.577053 5.107577 4.487283 3.175098 2.136376 10 H 6.495619 5.040767 4.092490 2.625535 2.141039 11 H 4.346131 2.896381 2.810913 2.119947 1.089295 12 H 4.679622 3.424348 2.165097 1.090836 2.083363 13 H 2.715796 2.086289 1.090687 2.167240 3.428055 14 H 2.206182 1.090563 2.104596 2.776262 2.862598 15 H 1.099046 2.156814 3.243956 4.550268 5.099412 16 H 1.098975 2.156761 3.241175 4.547984 5.144496 17 H 1.095307 2.158161 2.668627 4.136141 5.077636 6 7 8 9 10 6 C 0.000000 7 O 1.429653 0.000000 8 H 1.953733 0.969608 0.000000 9 H 1.104759 2.084912 2.257607 0.000000 10 H 1.102121 2.101153 2.398090 1.776316 0.000000 11 H 2.192724 2.661219 3.512235 2.573670 3.088686 12 H 2.694437 3.764589 4.446627 3.390489 2.343875 13 H 4.668392 5.608476 6.449953 5.254730 4.640133 14 H 4.316152 4.772912 5.698405 4.762249 4.968735 15 H 6.581578 7.259453 8.167921 6.905329 7.070190 16 H 6.620884 7.053723 8.015586 7.192134 7.059470 17 H 6.527713 7.276153 8.198939 7.038139 6.760029 11 12 13 14 15 11 H 0.000000 12 H 3.066765 0.000000 13 H 3.862181 2.389054 0.000000 14 H 2.292603 3.828738 3.058799 0.000000 15 H 4.703854 5.377252 3.491005 2.574522 0.000000 16 H 4.799095 5.335065 3.481853 2.572527 1.759681 17 H 5.028255 4.691838 2.403656 3.107897 1.775600 16 17 16 H 0.000000 17 H 1.775820 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3322388 0.8918420 0.8406014 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5491670609 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000009 0.000389 0.000163 Rot= 1.000000 -0.000002 -0.000015 -0.000030 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) = -309.826613693 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002330 0.000016392 0.000002154 2 6 0.000011454 0.000177038 -0.000007100 3 6 -0.000018676 -0.000386481 -0.000006879 4 6 0.000013388 0.000338880 0.000004751 5 6 -0.000006042 -0.000177025 0.000031491 6 6 -0.000030212 0.000011250 -0.000007760 7 8 0.000038013 0.000002067 0.000008234 8 1 -0.000021337 -0.000010526 -0.000006041 9 1 0.000009260 0.000000631 0.000005033 10 1 0.000004773 0.000006385 -0.000003634 11 1 0.000002489 0.000007409 -0.000003742 12 1 0.000000026 0.000003092 0.000001386 13 1 -0.000001925 0.000017166 -0.000002936 14 1 0.000000633 0.000017753 -0.000009755 15 1 0.000006519 -0.000014315 -0.000005246 16 1 -0.000009961 -0.000010973 0.000000558 17 1 -0.000000730 0.000001254 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386481 RMS 0.000080888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164277 RMS 0.000029694 Search for a local minimum. Step number 4 out of a maximum of 78 on scan point 2 out of 51 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= -4.74D-07 DEPred=-3.66D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.12D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00243 0.00443 0.01129 0.01234 0.01677 Eigenvalues --- 0.01947 0.02427 0.02770 0.03032 0.06538 Eigenvalues --- 0.07221 0.07262 0.07597 0.11325 0.13900 Eigenvalues --- 0.15251 0.15843 0.15997 0.16008 0.16127 Eigenvalues --- 0.16337 0.16921 0.17529 0.21196 0.21905 Eigenvalues --- 0.22246 0.22976 0.24102 0.32566 0.33042 Eigenvalues --- 0.33201 0.33466 0.33808 0.34090 0.34229 Eigenvalues --- 0.34639 0.34722 0.34939 0.35221 0.38812 Eigenvalues --- 0.42801 0.53672 0.56947 0.631351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.55349078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92949 -0.92484 -0.00465 Iteration 1 RMS(Cart)= 0.00091619 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83340 0.00000 -0.00002 0.00002 -0.00000 2.83340 R2 2.07690 0.00001 0.00005 -0.00001 0.00003 2.07693 R3 2.07676 -0.00001 -0.00004 0.00002 -0.00002 2.07674 R4 2.06983 -0.00000 0.00002 -0.00002 0.00001 2.06984 R5 2.53764 0.00002 -0.00015 0.00013 -0.00003 2.53761 R6 2.06087 -0.00000 -0.00001 0.00000 -0.00001 2.06086 R7 2.77337 0.00003 -0.00023 0.00021 -0.00002 2.77335 R8 2.06110 -0.00000 0.00001 -0.00001 0.00000 2.06110 R9 2.53632 0.00002 0.00009 -0.00002 0.00007 2.53639 R10 2.06138 0.00000 -0.00005 0.00004 -0.00002 2.06136 R11 2.82871 -0.00000 -0.00022 0.00014 -0.00008 2.82862 R12 2.05847 -0.00000 -0.00000 -0.00000 -0.00001 2.05846 R13 2.70165 -0.00001 -0.00015 0.00005 -0.00010 2.70155 R14 2.08769 -0.00000 0.00002 -0.00001 0.00001 2.08771 R15 2.08271 0.00000 0.00008 -0.00004 0.00004 2.08274 R16 1.83229 -0.00000 -0.00003 0.00002 -0.00002 1.83228 A1 1.94211 0.00000 0.00020 -0.00020 0.00000 1.94211 A2 1.94211 0.00000 -0.00015 0.00020 0.00005 1.94216 A3 1.94803 -0.00000 0.00008 -0.00006 0.00003 1.94805 A4 1.85651 -0.00000 -0.00003 0.00001 -0.00002 1.85649 A5 1.88547 -0.00001 -0.00005 -0.00005 -0.00010 1.88537 A6 1.88590 0.00000 -0.00005 0.00009 0.00004 1.88594 A7 2.17639 -0.00001 0.00001 -0.00004 -0.00003 2.17636 A8 2.02329 -0.00001 0.00012 -0.00013 -0.00001 2.02328 A9 2.08349 0.00001 -0.00013 0.00016 0.00004 2.08353 A10 2.22234 0.00002 0.00029 -0.00008 0.00021 2.22255 A11 2.05351 -0.00002 -0.00040 0.00017 -0.00023 2.05328 A12 2.00730 -0.00001 0.00012 -0.00010 0.00002 2.00732 A13 2.22963 0.00001 -0.00053 0.00038 -0.00015 2.22948 A14 2.00393 -0.00001 0.00025 -0.00018 0.00007 2.00399 A15 2.04961 -0.00001 0.00029 -0.00020 0.00009 2.04969 A16 2.16311 0.00000 0.00005 -0.00001 0.00004 2.16315 A17 2.11194 -0.00000 -0.00057 0.00031 -0.00026 2.11168 A18 2.00801 0.00000 0.00051 -0.00029 0.00022 2.00823 A19 1.89495 0.00001 0.00017 -0.00001 0.00016 1.89510 A20 1.91078 -0.00000 -0.00019 0.00016 -0.00003 1.91076 A21 1.91993 -0.00000 -0.00005 -0.00000 -0.00005 1.91988 A22 1.92056 -0.00000 0.00005 -0.00001 0.00004 1.92060 A23 1.94649 -0.00001 0.00014 -0.00017 -0.00003 1.94646 A24 1.87101 -0.00000 -0.00012 0.00004 -0.00009 1.87092 A25 1.87598 0.00000 -0.00007 0.00011 0.00004 1.87602 D1 2.11259 -0.00001 -0.00237 -0.00015 -0.00253 2.11006 D2 -1.03648 -0.00001 -0.00188 -0.00050 -0.00238 -1.03885 D3 -2.10348 -0.00001 -0.00239 -0.00014 -0.00252 -2.10600 D4 1.03063 -0.00001 -0.00189 -0.00048 -0.00237 1.02826 D5 0.00483 -0.00001 -0.00250 0.00008 -0.00242 0.00241 D6 3.13895 -0.00000 -0.00200 -0.00026 -0.00227 3.13668 D7 3.14121 -0.00004 0.00132 -0.00097 0.00035 3.14156 D8 0.00890 0.00005 0.00071 -0.00018 0.00053 0.00943 D9 0.00733 -0.00004 0.00081 -0.00061 0.00020 0.00752 D10 -3.12498 0.00005 0.00020 0.00018 0.00038 -3.12460 D11 0.12566 0.00016 -0.00000 0.00000 -0.00000 0.12566 D12 -3.02213 0.00009 -0.00012 0.00016 0.00004 -3.02209 D13 -3.02500 0.00008 0.00059 -0.00077 -0.00018 -3.02518 D14 0.11039 -0.00000 0.00047 -0.00061 -0.00014 0.11025 D15 3.11732 -0.00004 -0.00023 0.00014 -0.00009 3.11723 D16 -0.00635 -0.00004 0.00037 -0.00036 0.00001 -0.00634 D17 -0.01793 0.00004 -0.00011 -0.00003 -0.00013 -0.01806 D18 3.14158 0.00004 0.00049 -0.00052 -0.00003 3.14155 D19 2.20731 -0.00000 0.00059 -0.00038 0.00021 2.20752 D20 -1.97882 0.00000 0.00064 -0.00030 0.00034 -1.97848 D21 0.07289 -0.00000 0.00035 -0.00016 0.00019 0.07308 D22 -0.95124 0.00000 0.00002 0.00009 0.00011 -0.95113 D23 1.14582 0.00001 0.00007 0.00017 0.00024 1.14606 D24 -3.08566 0.00000 -0.00022 0.00031 0.00009 -3.08557 D25 2.95689 -0.00001 -0.00181 -0.00023 -0.00204 2.95484 D26 0.86592 -0.00002 -0.00171 -0.00042 -0.00213 0.86379 D27 -1.20810 -0.00001 -0.00168 -0.00035 -0.00203 -1.21013 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.273746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012084 -0.031597 -0.023664 2 6 0 -0.022009 0.006039 1.474845 3 6 0 1.058840 -0.084677 2.266533 4 6 0 1.092921 -0.054584 3.733425 5 6 0 0.051217 -0.064109 4.579747 6 6 0 0.185591 -0.061267 6.070545 7 8 0 -0.586757 1.021170 6.595492 8 1 0 -0.629540 0.908861 7.557613 9 1 0 -0.183080 -1.020755 6.475482 10 1 0 1.247360 0.025216 6.353174 11 1 0 -0.972589 -0.091512 4.208766 12 1 0 2.093170 -0.026692 4.167734 13 1 0 2.032182 -0.184486 1.784613 14 1 0 -1.007733 0.122785 1.926552 15 1 0 -0.589971 -0.863432 -0.415484 16 1 0 -0.410185 0.886579 -0.455363 17 1 0 1.033915 -0.145534 -0.401266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499369 0.000000 3 C 2.518634 1.342845 0.000000 4 C 3.909533 2.519509 1.467596 0.000000 5 C 4.603692 3.106558 2.523230 1.342199 0.000000 6 C 6.096750 4.600879 3.903027 2.507075 1.496844 7 O 6.729053 5.250758 4.761384 3.488552 2.376566 8 H 7.666284 6.179341 5.642099 4.303431 3.205899 9 H 6.576885 5.107507 4.487077 3.174987 2.136323 10 H 6.495629 5.040809 4.092463 2.625511 2.140976 11 H 4.345876 2.896109 2.810520 2.119822 1.089292 12 H 4.679611 3.424427 2.165125 1.090826 2.083441 13 H 2.715517 2.086134 1.090689 2.167246 3.428044 14 H 2.206173 1.090560 2.104602 2.776507 2.862822 15 H 1.099064 2.156827 3.243185 4.549703 5.099252 16 H 1.098964 2.156787 3.241927 4.548742 5.144806 17 H 1.095310 2.158180 2.668609 4.136111 5.077678 6 7 8 9 10 6 C 0.000000 7 O 1.429601 0.000000 8 H 1.953704 0.969598 0.000000 9 H 1.104766 2.084901 2.256934 0.000000 10 H 1.102140 2.101101 2.398803 1.776280 0.000000 11 H 2.192833 2.661463 3.511866 2.573872 3.088735 12 H 2.694576 3.764841 4.447437 3.390454 2.343979 13 H 4.668436 5.608654 6.450404 5.254616 4.640224 14 H 4.316315 4.773187 5.698227 4.762405 4.968898 15 H 6.581302 7.259856 8.167794 6.904761 7.069668 16 H 6.621241 7.054349 8.016009 7.192087 7.060140 17 H 6.527717 7.276152 8.198938 7.038235 6.759968 11 12 13 14 15 11 H 0.000000 12 H 3.066719 0.000000 13 H 3.861841 2.389118 0.000000 14 H 2.292523 3.828947 3.058699 0.000000 15 H 4.703822 5.376361 3.489567 2.575321 0.000000 16 H 4.798652 5.336091 3.482790 2.571762 1.759673 17 H 5.028058 4.691684 2.403356 3.107902 1.775552 16 17 16 H 0.000000 17 H 1.775840 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3335009 0.8918027 0.8405644 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5486754386 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000121 0.000173 0.000130 Rot= 1.000000 0.000006 -0.000020 0.000090 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) = -309.826613862 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000890 0.000019473 -0.000007874 2 6 -0.000013357 0.000177571 -0.000001633 3 6 0.000027147 -0.000370228 -0.000024902 4 6 -0.000035366 0.000348350 0.000022505 5 6 0.000025738 -0.000174093 -0.000030514 6 6 0.000001377 -0.000018624 0.000011780 7 8 0.000011575 0.000016878 0.000005662 8 1 -0.000013654 -0.000006099 -0.000001799 9 1 0.000003669 0.000006089 0.000002043 10 1 -0.000001968 0.000005398 -0.000003795 11 1 -0.000007604 0.000006360 0.000018861 12 1 0.000003924 0.000001912 0.000002692 13 1 0.000006518 0.000004051 0.000009176 14 1 -0.000005408 0.000002242 -0.000008151 15 1 0.000001524 -0.000009003 -0.000000101 16 1 -0.000004148 -0.000008099 0.000002372 17 1 -0.000000855 -0.000002180 0.000003679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370228 RMS 0.000080168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163846 RMS 0.000029996 Search for a local minimum. Step number 5 out of a maximum of 78 on scan point 2 out of 51 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= -1.69D-07 DEPred=-1.27D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.01D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00241 0.00286 0.01068 0.01218 0.01686 Eigenvalues --- 0.01939 0.02431 0.02763 0.03022 0.06546 Eigenvalues --- 0.07221 0.07266 0.07641 0.11340 0.13899 Eigenvalues --- 0.15801 0.15994 0.16002 0.16032 0.16194 Eigenvalues --- 0.16434 0.17387 0.17630 0.21897 0.22011 Eigenvalues --- 0.22767 0.23686 0.24015 0.32561 0.33194 Eigenvalues --- 0.33301 0.33576 0.33811 0.34094 0.34240 Eigenvalues --- 0.34667 0.34722 0.34935 0.35266 0.38129 Eigenvalues --- 0.43375 0.53702 0.57466 0.641311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.73904793D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.75925 -0.80939 0.05014 0.00000 Iteration 1 RMS(Cart)= 0.00065879 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83340 0.00000 -0.00000 0.00001 0.00001 2.83340 R2 2.07693 0.00001 0.00002 0.00001 0.00004 2.07697 R3 2.07674 -0.00001 -0.00001 -0.00002 -0.00003 2.07671 R4 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R5 2.53761 0.00004 -0.00001 0.00005 0.00003 2.53764 R6 2.06086 0.00000 -0.00000 0.00001 0.00000 2.06086 R7 2.77335 0.00003 -0.00000 0.00004 0.00004 2.77339 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.53639 -0.00001 0.00005 -0.00005 -0.00000 2.53639 R10 2.06136 0.00000 -0.00001 0.00002 0.00000 2.06137 R11 2.82862 0.00001 -0.00005 0.00005 0.00000 2.82863 R12 2.05846 0.00000 -0.00000 0.00001 0.00000 2.05847 R13 2.70155 0.00001 -0.00007 0.00006 -0.00001 2.70155 R14 2.08771 -0.00001 0.00001 -0.00002 -0.00002 2.08769 R15 2.08274 -0.00000 0.00002 -0.00001 0.00001 2.08275 R16 1.83228 -0.00000 -0.00001 0.00000 -0.00001 1.83227 A1 1.94211 -0.00000 -0.00001 -0.00001 -0.00002 1.94209 A2 1.94216 0.00000 0.00005 -0.00002 0.00003 1.94219 A3 1.94805 -0.00000 0.00002 -0.00002 -0.00001 1.94804 A4 1.85649 0.00000 -0.00001 0.00001 -0.00000 1.85649 A5 1.88537 -0.00000 -0.00007 0.00000 -0.00007 1.88530 A6 1.88594 0.00000 0.00003 0.00004 0.00007 1.88601 A7 2.17636 -0.00000 -0.00002 -0.00001 -0.00003 2.17633 A8 2.02328 -0.00001 -0.00001 -0.00003 -0.00004 2.02324 A9 2.08353 0.00001 0.00004 0.00004 0.00007 2.08360 A10 2.22255 -0.00001 0.00014 -0.00013 0.00001 2.22256 A11 2.05328 0.00002 -0.00015 0.00017 0.00002 2.05330 A12 2.00732 -0.00001 0.00001 -0.00004 -0.00003 2.00729 A13 2.22948 0.00003 -0.00009 0.00015 0.00007 2.22955 A14 2.00399 -0.00002 0.00004 -0.00007 -0.00004 2.00396 A15 2.04969 -0.00002 0.00005 -0.00008 -0.00003 2.04967 A16 2.16315 -0.00001 0.00003 -0.00005 -0.00002 2.16313 A17 2.11168 0.00002 -0.00017 0.00020 0.00003 2.11171 A18 2.00823 -0.00002 0.00014 -0.00015 -0.00001 2.00822 A19 1.89510 -0.00000 0.00011 -0.00008 0.00003 1.89514 A20 1.91076 0.00000 -0.00001 0.00000 -0.00001 1.91075 A21 1.91988 0.00000 -0.00004 0.00002 -0.00001 1.91986 A22 1.92060 0.00000 0.00003 -0.00001 0.00001 1.92061 A23 1.94646 -0.00000 -0.00003 0.00002 -0.00001 1.94645 A24 1.87092 0.00000 -0.00006 0.00004 -0.00001 1.87091 A25 1.87602 0.00000 0.00003 -0.00000 0.00003 1.87605 D1 2.11006 -0.00001 -0.00179 -0.00003 -0.00183 2.10824 D2 -1.03885 -0.00000 -0.00170 0.00018 -0.00153 -1.04038 D3 -2.10600 -0.00001 -0.00179 -0.00004 -0.00182 -2.10783 D4 1.02826 -0.00000 -0.00170 0.00018 -0.00152 1.02674 D5 0.00241 -0.00000 -0.00170 -0.00001 -0.00171 0.00070 D6 3.13668 0.00000 -0.00161 0.00020 -0.00142 3.13527 D7 3.14156 -0.00004 0.00020 -0.00001 0.00019 -3.14144 D8 0.00943 0.00004 0.00036 0.00005 0.00041 0.00984 D9 0.00752 -0.00005 0.00011 -0.00023 -0.00012 0.00740 D10 -3.12460 0.00004 0.00027 -0.00017 0.00010 -3.12450 D11 0.12566 0.00016 -0.00000 0.00000 -0.00000 0.12566 D12 -3.02209 0.00009 0.00004 -0.00005 -0.00001 -3.02210 D13 -3.02518 0.00008 -0.00016 -0.00005 -0.00022 -3.02540 D14 0.11025 0.00000 -0.00013 -0.00010 -0.00023 0.11002 D15 3.11723 -0.00004 -0.00006 0.00010 0.00004 3.11727 D16 -0.00634 -0.00004 -0.00001 -0.00008 -0.00009 -0.00644 D17 -0.01806 0.00004 -0.00010 0.00015 0.00006 -0.01801 D18 3.14155 0.00004 -0.00005 -0.00003 -0.00008 3.14147 D19 2.20752 -0.00000 0.00013 -0.00020 -0.00007 2.20745 D20 -1.97848 -0.00000 0.00022 -0.00026 -0.00004 -1.97852 D21 0.07308 0.00000 0.00012 -0.00019 -0.00007 0.07301 D22 -0.95113 0.00000 0.00008 -0.00003 0.00006 -0.95107 D23 1.14606 0.00000 0.00018 -0.00009 0.00009 1.14615 D24 -3.08557 0.00000 0.00008 -0.00001 0.00006 -3.08551 D25 2.95484 -0.00001 -0.00145 -0.00027 -0.00173 2.95312 D26 0.86379 -0.00001 -0.00153 -0.00022 -0.00175 0.86204 D27 -1.21013 -0.00001 -0.00145 -0.00028 -0.00173 -1.21186 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-4.850446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012098 -0.031546 -0.023710 2 6 0 -0.022025 0.006293 1.474796 3 6 0 1.058793 -0.084845 2.266508 4 6 0 1.092879 -0.054809 3.733421 5 6 0 0.051226 -0.063974 4.579807 6 6 0 0.185729 -0.061172 6.070594 7 8 0 -0.586111 1.021576 6.595635 8 1 0 -0.630186 0.908426 7.557595 9 1 0 -0.183271 -1.020510 6.475562 10 1 0 1.247566 0.024881 6.353117 11 1 0 -0.972630 -0.090900 4.208922 12 1 0 2.093155 -0.027312 4.167699 13 1 0 2.032135 -0.184785 1.784613 14 1 0 -1.007757 0.123275 1.926426 15 1 0 -0.588857 -0.864277 -0.415368 16 1 0 -0.411397 0.885965 -0.455578 17 1 0 1.034067 -0.144282 -0.401295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499372 0.000000 3 C 2.518632 1.342863 0.000000 4 C 3.909560 2.519549 1.467616 0.000000 5 C 4.603797 3.106669 2.523287 1.342197 0.000000 6 C 6.096849 4.600986 3.903059 2.507058 1.496845 7 O 6.729239 5.250903 4.761430 3.488536 2.376590 8 H 7.666307 6.179332 5.642237 4.303612 3.205792 9 H 6.576986 5.107639 4.487129 3.174976 2.136314 10 H 6.495652 5.040855 4.092438 2.625469 2.140970 11 H 4.346077 2.896298 2.810638 2.119842 1.089294 12 H 4.679607 3.424447 2.165120 1.090828 2.083423 13 H 2.715522 2.086161 1.090690 2.167244 3.428076 14 H 2.206152 1.090561 2.104661 2.776620 2.863030 15 H 1.099083 2.156829 3.242641 4.549278 5.099212 16 H 1.098947 2.156798 3.242481 4.549243 5.145047 17 H 1.095309 2.158176 2.668580 4.136102 5.077776 6 7 8 9 10 6 C 0.000000 7 O 1.429597 0.000000 8 H 1.953717 0.969593 0.000000 9 H 1.104758 2.084902 2.256397 0.000000 10 H 1.102145 2.101092 2.399452 1.776269 0.000000 11 H 2.192829 2.661466 3.511343 2.573891 3.088729 12 H 2.694519 3.764772 4.447874 3.390397 2.343885 13 H 4.668418 5.608605 6.450611 5.254661 4.640123 14 H 4.316544 4.773494 5.698165 4.762631 4.969080 15 H 6.581236 7.260208 8.167761 6.904623 7.069331 16 H 6.621522 7.054681 8.016191 7.192175 7.060592 17 H 6.527782 7.276073 8.198894 7.038526 6.759903 11 12 13 14 15 11 H 0.000000 12 H 3.066721 0.000000 13 H 3.861955 2.389062 0.000000 14 H 2.292791 3.829052 3.058751 0.000000 15 H 4.704195 5.375705 3.488728 2.575798 0.000000 16 H 4.798626 5.336811 3.483649 2.571242 1.759675 17 H 5.028299 4.691594 2.403326 3.107881 1.775521 16 17 16 H 0.000000 17 H 1.775872 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3343449 0.8917621 0.8405368 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5466843624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000101 0.000133 0.000049 Rot= 1.000000 0.000005 -0.000017 0.000095 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) = -309.826613926 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000303 0.000011225 -0.000007532 2 6 -0.000000073 0.000159627 0.000001261 3 6 0.000008633 -0.000345389 -0.000016113 4 6 -0.000026730 0.000344353 0.000008506 5 6 0.000021068 -0.000165620 -0.000032695 6 6 0.000007728 -0.000022176 0.000010565 7 8 0.000002594 0.000014979 0.000003541 8 1 -0.000006731 -0.000003032 0.000000434 9 1 0.000000541 0.000005142 0.000002319 10 1 -0.000004634 0.000004869 -0.000001362 11 1 -0.000006018 0.000003225 0.000016902 12 1 0.000002879 0.000002119 0.000002596 13 1 0.000002666 -0.000002746 0.000007346 14 1 -0.000001204 -0.000001379 -0.000001247 15 1 -0.000000222 -0.000001406 0.000003360 16 1 -0.000000235 -0.000001963 -0.000000438 17 1 -0.000000565 -0.000001828 0.000002555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345389 RMS 0.000076067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161603 RMS 0.000028679 Search for a local minimum. Step number 6 out of a maximum of 78 on scan point 2 out of 51 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= -6.45D-08 DEPred=-4.85D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.07D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00229 0.00264 0.01014 0.01247 0.01692 Eigenvalues --- 0.01921 0.02422 0.02770 0.03056 0.06553 Eigenvalues --- 0.07219 0.07269 0.07632 0.11360 0.13900 Eigenvalues --- 0.15648 0.15836 0.16001 0.16024 0.16141 Eigenvalues --- 0.16299 0.17323 0.17724 0.21245 0.21924 Eigenvalues --- 0.22120 0.23216 0.24057 0.32561 0.33095 Eigenvalues --- 0.33253 0.33528 0.33818 0.34194 0.34364 Eigenvalues --- 0.34636 0.34715 0.34945 0.35309 0.37695 Eigenvalues --- 0.43348 0.53729 0.57463 0.620661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.60479870D-08. 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: 1.37374 -0.37374 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024676 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83340 0.00000 0.00000 0.00001 0.00001 2.83341 R2 2.07697 -0.00000 0.00001 -0.00000 0.00001 2.07698 R3 2.07671 -0.00000 -0.00001 -0.00000 -0.00001 2.07669 R4 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 R5 2.53764 0.00001 0.00001 0.00000 0.00002 2.53766 R6 2.06086 0.00000 0.00000 -0.00000 -0.00000 2.06086 R7 2.77339 0.00001 0.00001 0.00003 0.00004 2.77344 R8 2.06111 -0.00000 0.00000 -0.00001 -0.00001 2.06110 R9 2.53639 -0.00001 -0.00000 -0.00001 -0.00002 2.53637 R10 2.06137 0.00000 0.00000 0.00001 0.00001 2.06138 R11 2.82863 0.00002 0.00000 0.00004 0.00004 2.82867 R12 2.05847 -0.00000 0.00000 -0.00000 0.00000 2.05847 R13 2.70155 0.00001 -0.00000 0.00003 0.00002 2.70157 R14 2.08769 -0.00000 -0.00001 -0.00001 -0.00002 2.08767 R15 2.08275 -0.00000 0.00000 -0.00001 -0.00001 2.08274 R16 1.83227 0.00000 -0.00000 0.00000 -0.00000 1.83226 A1 1.94209 -0.00001 -0.00001 -0.00002 -0.00003 1.94206 A2 1.94219 0.00000 0.00001 0.00001 0.00002 1.94221 A3 1.94804 -0.00000 -0.00000 -0.00001 -0.00001 1.94803 A4 1.85649 0.00000 -0.00000 0.00001 0.00001 1.85649 A5 1.88530 0.00000 -0.00003 0.00001 -0.00002 1.88527 A6 1.88601 0.00000 0.00003 0.00001 0.00004 1.88605 A7 2.17633 0.00000 -0.00001 0.00001 -0.00000 2.17633 A8 2.02324 -0.00000 -0.00001 0.00001 -0.00001 2.02323 A9 2.08360 0.00000 0.00003 -0.00002 0.00001 2.08361 A10 2.22256 -0.00002 0.00000 -0.00007 -0.00006 2.22250 A11 2.05330 0.00002 0.00001 0.00007 0.00008 2.05337 A12 2.00729 -0.00000 -0.00001 -0.00000 -0.00001 2.00727 A13 2.22955 0.00002 0.00002 0.00008 0.00010 2.22965 A14 2.00396 -0.00001 -0.00001 -0.00003 -0.00004 2.00391 A15 2.04967 -0.00001 -0.00001 -0.00005 -0.00006 2.04961 A16 2.16313 -0.00000 -0.00001 -0.00001 -0.00002 2.16310 A17 2.11171 0.00002 0.00001 0.00011 0.00012 2.11183 A18 2.00822 -0.00002 -0.00000 -0.00009 -0.00009 2.00813 A19 1.89514 -0.00000 0.00001 -0.00003 -0.00002 1.89512 A20 1.91075 0.00000 -0.00000 0.00003 0.00002 1.91077 A21 1.91986 0.00000 -0.00001 0.00002 0.00002 1.91988 A22 1.92061 -0.00000 0.00001 -0.00001 -0.00001 1.92061 A23 1.94645 -0.00000 -0.00000 -0.00003 -0.00004 1.94641 A24 1.87091 0.00000 -0.00001 0.00003 0.00002 1.87093 A25 1.87605 0.00000 0.00001 -0.00001 0.00000 1.87605 D1 2.10824 -0.00000 -0.00068 0.00013 -0.00056 2.10768 D2 -1.04038 -0.00000 -0.00057 0.00010 -0.00048 -1.04086 D3 -2.10783 -0.00000 -0.00068 0.00013 -0.00056 -2.10838 D4 1.02674 -0.00000 -0.00057 0.00009 -0.00048 1.02627 D5 0.00070 0.00000 -0.00064 0.00014 -0.00050 0.00020 D6 3.13527 0.00000 -0.00053 0.00011 -0.00042 3.13485 D7 -3.14144 -0.00004 0.00007 -0.00009 -0.00002 -3.14146 D8 0.00984 0.00004 0.00015 -0.00008 0.00007 0.00991 D9 0.00740 -0.00004 -0.00005 -0.00006 -0.00010 0.00730 D10 -3.12450 0.00004 0.00004 -0.00005 -0.00001 -3.12451 D11 0.12566 0.00016 -0.00000 0.00000 0.00000 0.12566 D12 -3.02210 0.00008 -0.00000 0.00005 0.00004 -3.02206 D13 -3.02540 0.00008 -0.00008 -0.00001 -0.00009 -3.02549 D14 0.11002 0.00000 -0.00009 0.00004 -0.00005 0.10997 D15 3.11727 -0.00004 0.00002 0.00007 0.00009 3.11736 D16 -0.00644 -0.00004 -0.00004 -0.00003 -0.00006 -0.00650 D17 -0.01801 0.00004 0.00002 0.00003 0.00005 -0.01796 D18 3.14147 0.00004 -0.00003 -0.00008 -0.00011 3.14136 D19 2.20745 -0.00000 -0.00003 -0.00012 -0.00014 2.20731 D20 -1.97852 -0.00000 -0.00001 -0.00013 -0.00015 -1.97867 D21 0.07301 0.00000 -0.00003 -0.00007 -0.00009 0.07291 D22 -0.95107 0.00000 0.00002 -0.00002 0.00000 -0.95107 D23 1.14615 -0.00000 0.00003 -0.00003 -0.00000 1.14615 D24 -3.08551 0.00000 0.00002 0.00003 0.00005 -3.08546 D25 2.95312 -0.00000 -0.00065 -0.00022 -0.00086 2.95226 D26 0.86204 -0.00000 -0.00065 -0.00022 -0.00088 0.86117 D27 -1.21186 -0.00000 -0.00065 -0.00023 -0.00088 -1.21274 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.303978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3429 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4676 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0907 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4968 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2736 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2794 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6147 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3689 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0195 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0605 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6944 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9231 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.3812 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.3435 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.6453 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.0091 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.7437 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.8182 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.4372 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.938 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.9921 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.0627 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5833 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.478 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0431 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5231 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1952 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4895 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.7931 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.6094 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.7695 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.828 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.04 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.6375 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9912 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.5637 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.4242 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -179.0208 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 7.2 -DE/DX = 0.0002 ! ! D12 D(2,3,4,12) -173.1537 -DE/DX = 0.0001 ! ! D13 D(13,3,4,5) -173.3425 -DE/DX = 0.0001 ! ! D14 D(13,3,4,12) 6.3038 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.6065 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -0.3688 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -1.0318 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 179.9929 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 126.4774 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.3609 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.1831 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.4923 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.6694 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7866 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.2012 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.3913 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.4347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01877163 RMS(Int)= 0.01083796 Iteration 2 RMS(Cart)= 0.00048594 RMS(Int)= 0.01083548 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.01083548 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083548 Iteration 1 RMS(Cart)= 0.00949841 RMS(Int)= 0.00547663 Iteration 2 RMS(Cart)= 0.00480763 RMS(Int)= 0.00612244 Iteration 3 RMS(Cart)= 0.00243152 RMS(Int)= 0.00685381 Iteration 4 RMS(Cart)= 0.00122908 RMS(Int)= 0.00729565 Iteration 5 RMS(Cart)= 0.00062107 RMS(Int)= 0.00753370 Iteration 6 RMS(Cart)= 0.00031378 RMS(Int)= 0.00765734 Iteration 7 RMS(Cart)= 0.00015851 RMS(Int)= 0.00772061 Iteration 8 RMS(Cart)= 0.00008007 RMS(Int)= 0.00775278 Iteration 9 RMS(Cart)= 0.00004045 RMS(Int)= 0.00776907 Iteration 10 RMS(Cart)= 0.00002043 RMS(Int)= 0.00777732 Iteration 11 RMS(Cart)= 0.00001032 RMS(Int)= 0.00778149 Iteration 12 RMS(Cart)= 0.00000521 RMS(Int)= 0.00778359 Iteration 13 RMS(Cart)= 0.00000263 RMS(Int)= 0.00778466 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00778519 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00778547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012882 -0.030662 -0.026042 2 6 0 -0.022017 0.023109 1.471973 3 6 0 1.052020 -0.111406 2.266841 4 6 0 1.089642 -0.032212 3.731928 5 6 0 0.052987 -0.076113 4.583396 6 6 0 0.194137 -0.056638 6.073473 7 8 0 -0.617444 0.998922 6.594156 8 1 0 -0.653265 0.891017 7.557065 9 1 0 -0.134901 -1.026701 6.487400 10 1 0 1.253099 0.073390 6.350191 11 1 0 -0.970808 -0.146187 4.217807 12 1 0 2.090710 0.007357 4.163473 13 1 0 2.023467 -0.231248 1.785636 14 1 0 -1.002009 0.190786 1.920348 15 1 0 -0.625704 -0.838242 -0.411009 16 1 0 -0.366589 0.901508 -0.467541 17 1 0 1.029208 -0.194675 -0.400350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499386 0.000000 3 C 2.518658 1.342932 0.000000 4 C 3.909189 2.519175 1.467708 0.000000 5 C 4.609836 3.113908 2.523041 1.342228 0.000000 6 C 6.102263 4.607265 3.902488 2.507062 1.496875 7 O 6.729367 5.248191 4.769234 3.488514 2.376623 8 H 7.667904 6.179003 5.647948 4.303689 3.205751 9 H 6.590816 5.125364 4.478802 3.175081 2.136388 10 H 6.496561 5.042366 4.092472 2.625484 2.141071 11 H 4.357895 2.910064 2.810572 2.120029 1.089368 12 H 4.676628 3.421701 2.165685 1.090840 2.082214 13 H 2.713829 2.084967 1.090702 2.167879 3.425539 14 H 2.206236 1.090660 2.104855 2.776068 2.876817 15 H 1.099171 2.156846 3.242519 4.555878 5.097601 16 H 1.099027 2.156856 3.242729 4.541804 5.161758 17 H 1.095411 2.158262 2.668588 4.135912 5.079841 6 7 8 9 10 6 C 0.000000 7 O 1.429679 0.000000 8 H 1.953762 0.969598 0.000000 9 H 1.104818 2.085040 2.256219 0.000000 10 H 1.102216 2.101204 2.399850 1.776393 0.000000 11 H 2.192855 2.661424 3.511021 2.573927 3.088857 12 H 2.692431 3.771673 4.452720 3.379831 2.342581 13 H 4.665028 5.622241 6.460167 5.234299 4.639119 14 H 4.329022 4.758724 5.690740 4.805426 4.972203 15 H 6.582670 7.242070 8.153606 6.918414 7.076354 16 H 6.634555 7.066822 8.029731 7.221002 7.056247 17 H 6.528919 7.284178 8.205479 7.034808 6.759570 11 12 13 14 15 11 H 0.000000 12 H 3.065847 0.000000 13 H 3.858546 2.390724 0.000000 14 H 2.322249 3.824940 3.057739 0.000000 15 H 4.692970 5.387005 3.494539 2.575990 0.000000 16 H 4.838929 5.318281 3.474523 2.571166 1.759849 17 H 5.032871 4.689998 2.401755 3.108064 1.775676 16 17 16 H 0.000000 17 H 1.776058 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3286045 0.8915740 0.8391780 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4890945314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001084 0.000101 -0.001016 Rot= 0.999994 -0.000542 0.000537 -0.003235 Ang= -0.38 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) = -309.826490182 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053350 -0.000453485 -0.000067320 2 6 -0.000289515 -0.000598259 0.000220141 3 6 0.000420463 0.005070125 -0.000336266 4 6 0.000007818 -0.005247643 0.000268140 5 6 -0.000270236 0.000671093 -0.000161606 6 6 0.000001087 0.000469412 -0.000012449 7 8 0.000031143 -0.000041275 0.000125433 8 1 -0.000018474 0.000028223 0.000019009 9 1 -0.000006542 0.000031311 -0.000130236 10 1 -0.000046031 0.000000988 0.000005160 11 1 0.000058045 -0.000085086 -0.000102854 12 1 0.000113567 0.001465546 -0.000164641 13 1 -0.000017842 -0.001396986 0.000175729 14 1 0.000073430 0.000078868 0.000110518 15 1 0.000047909 0.000050683 -0.000090329 16 1 0.000011244 -0.000040449 0.000130425 17 1 -0.000062715 -0.000003067 0.000011146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005247643 RMS 0.001078947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539811 RMS 0.000369590 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 3 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00264 0.01014 0.01250 0.01692 Eigenvalues --- 0.01918 0.02422 0.02770 0.03058 0.06553 Eigenvalues --- 0.07219 0.07270 0.07632 0.11359 0.13900 Eigenvalues --- 0.15623 0.15822 0.15992 0.16023 0.16132 Eigenvalues --- 0.16296 0.17324 0.17724 0.21249 0.21924 Eigenvalues --- 0.22120 0.23219 0.24059 0.32561 0.33095 Eigenvalues --- 0.33253 0.33528 0.33818 0.34194 0.34364 Eigenvalues --- 0.34636 0.34715 0.34945 0.35309 0.37695 Eigenvalues --- 0.43348 0.53729 0.57463 0.620651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.98760329D-04 EMin= 2.29469119D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03173664 RMS(Int)= 0.00055200 Iteration 2 RMS(Cart)= 0.00133160 RMS(Int)= 0.00013855 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00013855 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000336 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83343 0.00003 0.00000 0.00009 0.00009 2.83352 R2 2.07713 -0.00003 0.00000 -0.00008 -0.00008 2.07705 R3 2.07686 -0.00009 0.00000 -0.00025 -0.00025 2.07661 R4 2.07003 -0.00006 0.00000 -0.00016 -0.00016 2.06987 R5 2.53777 -0.00007 0.00000 -0.00050 -0.00050 2.53727 R6 2.06105 -0.00001 0.00000 -0.00013 -0.00013 2.06092 R7 2.77357 -0.00030 0.00000 -0.00072 -0.00072 2.77285 R8 2.06113 0.00006 0.00000 0.00022 0.00022 2.06135 R9 2.53644 -0.00000 0.00000 -0.00014 -0.00014 2.53631 R10 2.06139 0.00009 0.00000 0.00011 0.00011 2.06150 R11 2.82868 0.00001 0.00000 0.00009 0.00009 2.82877 R12 2.05861 -0.00001 0.00000 -0.00015 -0.00015 2.05845 R13 2.70170 0.00004 0.00000 -0.00025 -0.00025 2.70145 R14 2.08780 -0.00007 0.00000 -0.00018 -0.00018 2.08762 R15 2.08289 -0.00004 0.00000 -0.00009 -0.00009 2.08279 R16 1.83227 0.00002 0.00000 -0.00002 -0.00002 1.83226 A1 1.94200 0.00019 0.00000 -0.00012 -0.00012 1.94188 A2 1.94217 -0.00019 0.00000 0.00031 0.00031 1.94248 A3 1.94804 0.00002 0.00000 0.00021 0.00021 1.94825 A4 1.85655 -0.00000 0.00000 -0.00012 -0.00012 1.85643 A5 1.88530 -0.00007 0.00000 -0.00071 -0.00071 1.88459 A6 1.88607 0.00005 0.00000 0.00040 0.00040 1.88647 A7 2.17626 0.00008 0.00000 0.00060 0.00060 2.17686 A8 2.02323 0.00009 0.00000 0.00105 0.00105 2.02428 A9 2.08368 -0.00017 0.00000 -0.00167 -0.00167 2.08200 A10 2.22173 -0.00050 0.00000 -0.00176 -0.00222 2.21951 A11 2.05127 0.00046 0.00000 0.00337 0.00292 2.05419 A12 2.00810 0.00011 0.00000 0.00175 0.00130 2.00940 A13 2.22897 -0.00046 0.00000 -0.00308 -0.00356 2.22541 A14 2.00466 0.00010 0.00000 0.00180 0.00132 2.00598 A15 2.04767 0.00044 0.00000 0.00457 0.00409 2.05176 A16 2.16305 0.00007 0.00000 0.00083 0.00083 2.16388 A17 2.11188 -0.00016 0.00000 -0.00286 -0.00286 2.10901 A18 2.00814 0.00009 0.00000 0.00198 0.00198 2.01011 A19 1.89507 0.00026 0.00000 -0.00007 -0.00007 1.89500 A20 1.91075 -0.00019 0.00000 -0.00010 -0.00010 1.91066 A21 1.91989 -0.00002 0.00000 0.00004 0.00004 1.91993 A22 1.92064 -0.00002 0.00000 0.00007 0.00007 1.92071 A23 1.94642 -0.00008 0.00000 -0.00018 -0.00018 1.94624 A24 1.87094 0.00005 0.00000 0.00024 0.00024 1.87118 A25 1.87600 0.00006 0.00000 -0.00018 -0.00018 1.87582 D1 2.10768 -0.00004 0.00000 -0.00492 -0.00492 2.10276 D2 -1.04086 0.00008 0.00000 -0.00833 -0.00834 -1.04919 D3 -2.10838 -0.00004 0.00000 -0.00495 -0.00495 -2.11333 D4 1.02627 0.00008 0.00000 -0.00836 -0.00836 1.01791 D5 0.00020 -0.00009 0.00000 -0.00408 -0.00408 -0.00388 D6 3.13485 0.00002 0.00000 -0.00749 -0.00749 3.12736 D7 3.11000 0.00095 0.00000 0.04213 0.04215 -3.13104 D8 0.04164 -0.00038 0.00000 -0.01682 -0.01684 0.02480 D9 -0.02443 0.00083 0.00000 0.04564 0.04566 0.02123 D10 -3.09278 -0.00050 0.00000 -0.01331 -0.01333 -3.10612 D11 0.25133 -0.00115 0.00000 0.00000 0.00000 0.25133 D12 -2.95855 0.00023 0.00000 0.05982 0.05980 -2.89875 D13 -2.96196 0.00016 0.00000 0.05777 0.05776 -2.90419 D14 0.11136 0.00154 0.00000 0.11759 0.11756 0.22891 D15 3.08563 0.00100 0.00000 0.04294 0.04297 3.12860 D16 -0.03823 0.00087 0.00000 0.04666 0.04668 0.00845 D17 0.01377 -0.00040 0.00000 -0.01806 -0.01808 -0.00431 D18 -3.11009 -0.00053 0.00000 -0.01434 -0.01437 -3.12446 D19 2.20730 -0.00004 0.00000 -0.00650 -0.00650 2.20080 D20 -1.97867 -0.00003 0.00000 -0.00652 -0.00652 -1.98519 D21 0.07291 -0.00010 0.00000 -0.00626 -0.00626 0.06666 D22 -0.95107 0.00008 0.00000 -0.01007 -0.01007 -0.96114 D23 1.14614 0.00009 0.00000 -0.01009 -0.01009 1.13606 D24 -3.08546 0.00002 0.00000 -0.00982 -0.00983 -3.09528 D25 2.95225 -0.00006 0.00000 0.00202 0.00202 2.95427 D26 0.86119 0.00003 0.00000 0.00214 0.00214 0.86333 D27 -1.21276 0.00004 0.00000 0.00191 0.00191 -1.21085 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.121365 0.001800 NO RMS Displacement 0.032150 0.001200 NO Predicted change in Energy=-2.054073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005531 -0.027572 -0.018924 2 6 0 -0.015129 0.050497 1.478332 3 6 0 1.060931 -0.100656 2.267001 4 6 0 1.100235 -0.047306 3.732833 5 6 0 0.061423 -0.104281 4.580774 6 6 0 0.194417 -0.058536 6.071073 7 8 0 -0.639388 0.989665 6.570715 8 1 0 -0.676654 0.897411 7.535186 9 1 0 -0.118614 -1.027860 6.498664 10 1 0 1.249215 0.095944 6.350909 11 1 0 -0.957267 -0.209194 4.209547 12 1 0 2.098710 0.041589 4.163195 13 1 0 2.023920 -0.270674 1.783649 14 1 0 -0.985207 0.255009 1.932766 15 1 0 -0.654147 -0.826645 -0.385515 16 1 0 -0.356928 0.905530 -0.472263 17 1 0 1.014367 -0.220917 -0.399200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499432 0.000000 3 C 2.518861 1.342665 0.000000 4 C 3.908254 2.517216 1.467329 0.000000 5 C 4.600677 3.107244 2.520432 1.342156 0.000000 6 C 6.093004 4.598812 3.901742 2.507589 1.496921 7 O 6.698809 5.215755 4.754140 3.486427 2.376493 8 H 7.641043 6.151451 5.636409 4.302059 3.205728 9 H 6.595069 5.135883 4.489767 3.177562 2.136285 10 H 6.491285 5.034147 4.092971 2.626221 2.141102 11 H 4.340499 2.900793 2.803282 2.118202 1.089286 12 H 4.677211 3.417145 2.166281 1.090901 2.084752 13 H 2.717032 2.086646 1.090818 2.168503 3.420964 14 H 2.206922 1.090590 2.103542 2.771408 2.869925 15 H 1.099127 2.156768 3.241048 4.543789 5.069307 16 H 1.098896 2.157018 3.244426 4.551269 5.169905 17 H 1.095328 2.158392 2.669318 4.136570 5.071671 6 7 8 9 10 6 C 0.000000 7 O 1.429545 0.000000 8 H 1.953516 0.969589 0.000000 9 H 1.104722 2.084899 2.256647 0.000000 10 H 1.102166 2.100922 2.398714 1.776436 0.000000 11 H 2.194163 2.667101 3.516133 2.571693 3.089839 12 H 2.697472 3.767251 4.450325 3.393326 2.347485 13 H 4.666272 5.621180 6.460472 5.234037 4.646982 14 H 4.314558 4.708490 5.647565 4.821219 4.953577 15 H 6.557254 7.189460 8.106194 6.907908 7.060692 16 H 6.636916 7.049142 8.013833 7.237997 7.056259 17 H 6.524042 7.264994 8.189303 7.036713 6.761621 11 12 13 14 15 11 H 0.000000 12 H 3.066600 0.000000 13 H 3.843987 2.401112 0.000000 14 H 2.323790 3.811942 3.058337 0.000000 15 H 4.646259 5.387282 3.490905 2.579535 0.000000 16 H 4.849986 5.316391 3.484398 2.569450 1.759629 17 H 5.012786 4.696824 2.405515 3.108515 1.775115 16 17 16 H 0.000000 17 H 1.776139 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1422000 0.8977322 0.8432269 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6498770248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.009470 0.008096 -0.005021 Rot= 0.999998 -0.000905 0.000700 -0.001389 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) = -309.826694294 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025990 0.000113756 -0.000073069 2 6 -0.000145262 0.000314127 0.000090699 3 6 0.000111923 -0.000774426 -0.000154229 4 6 -0.000248771 0.000851189 0.000109907 5 6 0.000105924 -0.000341943 -0.000314076 6 6 0.000088255 -0.000160066 0.000121789 7 8 -0.000028955 0.000065968 -0.000008319 8 1 -0.000017544 0.000002850 0.000007393 9 1 -0.000003141 0.000023770 0.000018091 10 1 -0.000034293 0.000008314 -0.000016050 11 1 -0.000004577 0.000004551 0.000019405 12 1 0.000063180 0.000047575 0.000047342 13 1 0.000069583 -0.000110672 0.000016356 14 1 0.000016771 -0.000029455 0.000072490 15 1 0.000002441 0.000001493 0.000057248 16 1 0.000001890 -0.000009540 -0.000010449 17 1 -0.000003414 -0.000007489 0.000015472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851189 RMS 0.000193068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447373 RMS 0.000107574 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 3 out of 51 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= -2.04D-04 DEPred=-2.05D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.4270D+00 5.2286D-01 Trust test= 9.94D-01 RLast= 1.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.01020 0.01254 0.01687 Eigenvalues --- 0.01919 0.02423 0.02779 0.03059 0.06555 Eigenvalues --- 0.07216 0.07273 0.07634 0.11359 0.13900 Eigenvalues --- 0.15647 0.15826 0.16003 0.16022 0.16147 Eigenvalues --- 0.16298 0.17325 0.17730 0.21210 0.21924 Eigenvalues --- 0.22113 0.23112 0.24068 0.32561 0.33094 Eigenvalues --- 0.33255 0.33528 0.33818 0.34195 0.34366 Eigenvalues --- 0.34635 0.34714 0.34945 0.35310 0.37684 Eigenvalues --- 0.43348 0.53729 0.57472 0.620671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.22571879D-06 EMin= 2.29623176D-03 Quartic linear search produced a step of 0.02098. Iteration 1 RMS(Cart)= 0.00277247 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 0.00001 0.00000 0.00003 0.00003 2.83355 R2 2.07705 -0.00002 -0.00000 -0.00003 -0.00003 2.07702 R3 2.07661 -0.00000 -0.00001 -0.00002 -0.00003 2.07658 R4 2.06987 -0.00001 -0.00000 -0.00002 -0.00002 2.06985 R5 2.53727 0.00003 -0.00001 0.00009 0.00008 2.53735 R6 2.06092 0.00001 -0.00000 -0.00000 -0.00000 2.06091 R7 2.77285 0.00000 -0.00002 0.00013 0.00011 2.77296 R8 2.06135 0.00007 0.00000 0.00019 0.00020 2.06154 R9 2.53631 -0.00017 -0.00000 -0.00024 -0.00024 2.53606 R10 2.06150 0.00008 0.00000 0.00022 0.00022 2.06173 R11 2.82877 0.00012 0.00000 0.00027 0.00027 2.82904 R12 2.05845 -0.00000 -0.00000 -0.00002 -0.00002 2.05843 R13 2.70145 0.00008 -0.00001 0.00018 0.00017 2.70162 R14 2.08762 -0.00001 -0.00000 -0.00005 -0.00005 2.08757 R15 2.08279 -0.00004 -0.00000 -0.00008 -0.00008 2.08272 R16 1.83226 0.00001 -0.00000 0.00001 0.00001 1.83227 A1 1.94188 -0.00008 -0.00000 -0.00036 -0.00037 1.94152 A2 1.94248 0.00004 0.00001 0.00016 0.00017 1.94265 A3 1.94825 -0.00001 0.00000 -0.00005 -0.00005 1.94820 A4 1.85643 0.00002 -0.00000 0.00010 0.00010 1.85652 A5 1.88459 0.00003 -0.00001 0.00006 0.00004 1.88463 A6 1.88647 0.00000 0.00001 0.00012 0.00013 1.88659 A7 2.17686 0.00004 0.00001 0.00019 0.00020 2.17706 A8 2.02428 0.00006 0.00002 0.00034 0.00037 2.02465 A9 2.08200 -0.00010 -0.00004 -0.00054 -0.00057 2.08143 A10 2.21951 -0.00045 -0.00005 -0.00181 -0.00186 2.21765 A11 2.05419 0.00027 0.00006 0.00108 0.00113 2.05532 A12 2.00940 0.00017 0.00003 0.00074 0.00075 2.01015 A13 2.22541 -0.00021 -0.00007 -0.00095 -0.00103 2.22438 A14 2.00598 0.00012 0.00003 0.00066 0.00068 2.00666 A15 2.05176 0.00008 0.00009 0.00029 0.00036 2.05212 A16 2.16388 0.00004 0.00002 0.00017 0.00019 2.16407 A17 2.10901 0.00000 -0.00006 -0.00013 -0.00019 2.10882 A18 2.01011 -0.00004 0.00004 -0.00004 0.00000 2.01012 A19 1.89500 -0.00008 -0.00000 -0.00034 -0.00034 1.89466 A20 1.91066 0.00005 -0.00000 0.00022 0.00022 1.91088 A21 1.91993 0.00001 0.00000 -0.00002 -0.00002 1.91991 A22 1.92071 0.00001 0.00000 0.00002 0.00002 1.92073 A23 1.94624 0.00002 -0.00000 0.00001 0.00001 1.94625 A24 1.87118 -0.00000 0.00001 0.00012 0.00013 1.87131 A25 1.87582 0.00002 -0.00000 0.00014 0.00013 1.87596 D1 2.10276 0.00000 -0.00010 0.00042 0.00031 2.10307 D2 -1.04919 -0.00002 -0.00017 -0.00010 -0.00028 -1.04947 D3 -2.11333 0.00000 -0.00010 0.00041 0.00030 -2.11302 D4 1.01791 -0.00002 -0.00018 -0.00011 -0.00029 1.01762 D5 -0.00388 0.00003 -0.00009 0.00064 0.00055 -0.00333 D6 3.12736 0.00001 -0.00016 0.00011 -0.00004 3.12732 D7 -3.13104 -0.00014 0.00088 -0.00142 -0.00053 -3.13157 D8 0.02480 0.00003 -0.00035 -0.00187 -0.00223 0.02258 D9 0.02123 -0.00012 0.00096 -0.00089 0.00007 0.02130 D10 -3.10612 0.00005 -0.00028 -0.00134 -0.00162 -3.10774 D11 0.25133 0.00038 0.00000 0.00000 -0.00000 0.25133 D12 -2.89875 0.00020 0.00125 0.00018 0.00143 -2.89732 D13 -2.90419 0.00022 0.00121 0.00045 0.00166 -2.90254 D14 0.22891 0.00004 0.00247 0.00062 0.00309 0.23200 D15 3.12860 -0.00011 0.00090 -0.00033 0.00057 3.12917 D16 0.00845 -0.00011 0.00098 -0.00041 0.00057 0.00903 D17 -0.00431 0.00008 -0.00038 -0.00052 -0.00090 -0.00521 D18 -3.12446 0.00008 -0.00030 -0.00059 -0.00089 -3.12535 D19 2.20080 -0.00001 -0.00014 -0.00095 -0.00109 2.19971 D20 -1.98519 -0.00002 -0.00014 -0.00100 -0.00114 -1.98633 D21 0.06666 0.00002 -0.00013 -0.00074 -0.00087 0.06579 D22 -0.96114 -0.00001 -0.00021 -0.00089 -0.00110 -0.96224 D23 1.13606 -0.00002 -0.00021 -0.00094 -0.00115 1.13491 D24 -3.09528 0.00001 -0.00021 -0.00067 -0.00088 -3.09616 D25 2.95427 0.00001 0.00004 -0.00012 -0.00008 2.95419 D26 0.86333 -0.00001 0.00004 -0.00019 -0.00015 0.86318 D27 -1.21085 -0.00002 0.00004 -0.00036 -0.00032 -1.21118 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007467 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-1.197479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003999 -0.026822 -0.017340 2 6 0 -0.013966 0.050091 1.480027 3 6 0 1.063473 -0.101179 2.266859 4 6 0 1.102547 -0.047808 3.732757 5 6 0 0.062850 -0.105080 4.579389 6 6 0 0.193754 -0.058732 6.070000 7 8 0 -0.640438 0.990273 6.567562 8 1 0 -0.679467 0.898777 7.532043 9 1 0 -0.120359 -1.027586 6.497790 10 1 0 1.248162 0.095574 6.351235 11 1 0 -0.955247 -0.210733 4.206783 12 1 0 2.100649 0.042708 4.163944 13 1 0 2.026042 -0.272619 1.782937 14 1 0 -0.983023 0.254400 1.936718 15 1 0 -0.656341 -0.825763 -0.382972 16 1 0 -0.359356 0.906501 -0.469466 17 1 0 1.012135 -0.219998 -0.399520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499449 0.000000 3 C 2.519043 1.342706 0.000000 4 C 3.907746 2.516144 1.467390 0.000000 5 C 4.597773 3.104195 2.519734 1.342028 0.000000 6 C 6.090380 4.595959 3.901550 2.507734 1.497065 7 O 6.694082 5.211471 4.752960 3.485933 2.376393 8 H 7.636560 6.147362 5.635593 4.301880 3.205764 9 H 6.592717 5.133289 4.490040 3.178187 2.136549 10 H 6.490121 5.032266 4.093281 2.626440 2.141183 11 H 4.335573 2.896418 2.801881 2.117962 1.089274 12 H 4.678025 3.416879 2.166881 1.091019 2.084961 13 H 2.718469 2.087469 1.090922 2.169142 3.420868 14 H 2.207179 1.090587 2.103229 2.768879 2.864749 15 H 1.099109 2.156508 3.241047 4.542920 5.065733 16 H 1.098880 2.157141 3.244586 4.550445 5.166478 17 H 1.095315 2.158361 2.669518 4.136851 5.069900 6 7 8 9 10 6 C 0.000000 7 O 1.429635 0.000000 8 H 1.953691 0.969596 0.000000 9 H 1.104694 2.084971 2.256802 0.000000 10 H 1.102125 2.100974 2.398999 1.776462 0.000000 11 H 2.194284 2.667358 3.516307 2.571575 3.089904 12 H 2.698071 3.766804 4.450392 3.394885 2.348141 13 H 4.667111 5.621178 6.460972 5.235155 4.648656 14 H 4.308930 4.701446 5.640481 4.815709 4.948876 15 H 6.553765 7.183882 8.100742 6.904555 7.058720 16 H 6.633417 7.043139 8.007913 7.234671 7.054338 17 H 6.523069 7.261954 8.186749 7.036165 6.762247 11 12 13 14 15 11 H 0.000000 12 H 3.066687 0.000000 13 H 3.842778 2.402955 0.000000 14 H 2.317394 3.809775 3.058736 0.000000 15 H 4.640415 5.387920 3.491749 2.579618 0.000000 16 H 4.844647 5.316602 3.486226 2.569809 1.759665 17 H 5.008862 4.698838 2.407051 3.108651 1.775116 16 17 16 H 0.000000 17 H 1.776198 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1159780 0.8988116 0.8439939 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6851407088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001380 -0.000551 -0.000700 Rot= 1.000000 0.000029 0.000053 -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) = -309.826695663 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002950 0.000031639 -0.000020782 2 6 0.000024782 0.000377435 0.000009234 3 6 0.000000972 -0.000882474 -0.000116431 4 6 -0.000086179 0.000928732 0.000060755 5 6 0.000074545 -0.000404443 -0.000086951 6 6 0.000029683 -0.000073963 0.000032395 7 8 -0.000010033 0.000039718 0.000000804 8 1 -0.000009206 -0.000006646 0.000004322 9 1 -0.000001771 0.000017235 0.000007358 10 1 -0.000015718 0.000010366 -0.000005151 11 1 -0.000006923 -0.000013664 0.000047220 12 1 -0.000004742 -0.000014949 0.000007207 13 1 -0.000013270 -0.000007757 0.000028172 14 1 0.000019500 0.000004456 0.000009721 15 1 -0.000002786 0.000000542 0.000014699 16 1 0.000004595 -0.000003846 -0.000000385 17 1 -0.000000498 -0.000002379 0.000007814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928732 RMS 0.000198121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431893 RMS 0.000077933 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 3 out of 51 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= -1.37D-06 DEPred=-1.20D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-03 DXNew= 1.4270D+00 1.8977D-02 Trust test= 1.14D+00 RLast= 6.33D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00263 0.01030 0.01212 0.01684 Eigenvalues --- 0.01959 0.02434 0.02850 0.03050 0.06554 Eigenvalues --- 0.07213 0.07267 0.07583 0.11354 0.13897 Eigenvalues --- 0.15004 0.15864 0.15989 0.16033 0.16082 Eigenvalues --- 0.16231 0.17221 0.17644 0.19477 0.21843 Eigenvalues --- 0.22082 0.22669 0.23915 0.32569 0.32993 Eigenvalues --- 0.33238 0.33488 0.33808 0.34187 0.34322 Eigenvalues --- 0.34642 0.34784 0.34943 0.35439 0.38627 Eigenvalues --- 0.43163 0.53717 0.57336 0.620701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41879805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20583 -0.20583 Iteration 1 RMS(Cart)= 0.00061589 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83355 -0.00000 0.00001 -0.00000 0.00000 2.83355 R2 2.07702 -0.00000 -0.00001 0.00001 0.00001 2.07702 R3 2.07658 -0.00000 -0.00001 -0.00003 -0.00003 2.07655 R4 2.06985 -0.00000 -0.00000 -0.00001 -0.00001 2.06984 R5 2.53735 -0.00000 0.00002 -0.00002 -0.00000 2.53735 R6 2.06091 -0.00001 -0.00000 -0.00005 -0.00005 2.06086 R7 2.77296 0.00008 0.00002 0.00030 0.00032 2.77329 R8 2.06154 -0.00002 0.00004 -0.00011 -0.00007 2.06147 R9 2.53606 -0.00003 -0.00005 -0.00001 -0.00006 2.53600 R10 2.06173 -0.00000 0.00005 -0.00004 0.00001 2.06174 R11 2.82904 0.00004 0.00006 0.00007 0.00013 2.82917 R12 2.05843 -0.00001 -0.00000 -0.00002 -0.00003 2.05840 R13 2.70162 0.00004 0.00004 0.00007 0.00010 2.70172 R14 2.08757 -0.00001 -0.00001 -0.00005 -0.00006 2.08751 R15 2.08272 -0.00002 -0.00002 -0.00003 -0.00005 2.08267 R16 1.83227 0.00001 0.00000 0.00001 0.00001 1.83228 A1 1.94152 -0.00002 -0.00008 -0.00006 -0.00014 1.94138 A2 1.94265 0.00001 0.00003 0.00003 0.00006 1.94271 A3 1.94820 -0.00001 -0.00001 -0.00004 -0.00006 1.94815 A4 1.85652 0.00001 0.00002 0.00003 0.00005 1.85658 A5 1.88463 0.00001 0.00001 0.00002 0.00003 1.88465 A6 1.88659 0.00000 0.00003 0.00003 0.00006 1.88665 A7 2.17706 0.00002 0.00004 0.00007 0.00012 2.17717 A8 2.02465 0.00001 0.00008 0.00002 0.00010 2.02475 A9 2.08143 -0.00003 -0.00012 -0.00010 -0.00022 2.08121 A10 2.21765 -0.00009 -0.00038 -0.00021 -0.00059 2.21706 A11 2.05532 0.00006 0.00023 0.00022 0.00045 2.05577 A12 2.01015 0.00003 0.00015 -0.00001 0.00015 2.01030 A13 2.22438 0.00003 -0.00021 0.00029 0.00008 2.22446 A14 2.00666 -0.00000 0.00014 -0.00009 0.00004 2.00670 A15 2.05212 -0.00002 0.00007 -0.00020 -0.00012 2.05200 A16 2.16407 0.00000 0.00004 -0.00002 0.00002 2.16409 A17 2.10882 0.00005 -0.00004 0.00033 0.00029 2.10910 A18 2.01012 -0.00005 0.00000 -0.00031 -0.00031 2.00981 A19 1.89466 -0.00002 -0.00007 -0.00012 -0.00019 1.89447 A20 1.91088 0.00002 0.00005 0.00010 0.00015 1.91102 A21 1.91991 0.00001 -0.00000 0.00004 0.00004 1.91995 A22 1.92073 -0.00000 0.00000 -0.00004 -0.00004 1.92070 A23 1.94625 -0.00000 0.00000 -0.00007 -0.00007 1.94618 A24 1.87131 0.00000 0.00003 0.00009 0.00012 1.87142 A25 1.87596 0.00000 0.00003 -0.00006 -0.00003 1.87593 D1 2.10307 0.00001 0.00006 0.00032 0.00038 2.10345 D2 -1.04947 -0.00001 -0.00006 -0.00011 -0.00017 -1.04964 D3 -2.11302 0.00001 0.00006 0.00034 0.00040 -2.11263 D4 1.01762 -0.00000 -0.00006 -0.00009 -0.00015 1.01746 D5 -0.00333 0.00001 0.00011 0.00037 0.00048 -0.00285 D6 3.12732 0.00000 -0.00001 -0.00006 -0.00007 3.12724 D7 -3.13157 -0.00012 -0.00011 0.00008 -0.00003 -3.13160 D8 0.02258 0.00010 -0.00046 -0.00004 -0.00050 0.02208 D9 0.02130 -0.00010 0.00001 0.00052 0.00054 0.02184 D10 -3.10774 0.00011 -0.00033 0.00040 0.00007 -3.10766 D11 0.25133 0.00043 -0.00000 0.00000 -0.00000 0.25133 D12 -2.89732 0.00021 0.00029 -0.00037 -0.00007 -2.89739 D13 -2.90254 0.00022 0.00034 0.00012 0.00046 -2.90208 D14 0.23200 0.00000 0.00064 -0.00025 0.00038 0.23238 D15 3.12917 -0.00011 0.00012 0.00009 0.00021 3.12938 D16 0.00903 -0.00010 0.00012 0.00032 0.00044 0.00947 D17 -0.00521 0.00012 -0.00018 0.00047 0.00028 -0.00493 D18 -3.12535 0.00012 -0.00018 0.00070 0.00052 -3.12484 D19 2.19971 -0.00000 -0.00022 -0.00012 -0.00035 2.19936 D20 -1.98633 -0.00001 -0.00023 -0.00019 -0.00042 -1.98675 D21 0.06579 0.00001 -0.00018 0.00001 -0.00017 0.06562 D22 -0.96224 -0.00000 -0.00023 -0.00033 -0.00056 -0.96280 D23 1.13491 -0.00001 -0.00024 -0.00040 -0.00063 1.13428 D24 -3.09616 0.00001 -0.00018 -0.00020 -0.00038 -3.09654 D25 2.95419 -0.00000 -0.00002 -0.00059 -0.00061 2.95358 D26 0.86318 -0.00001 -0.00003 -0.00062 -0.00065 0.86253 D27 -1.21118 -0.00001 -0.00007 -0.00066 -0.00073 -1.21190 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001705 0.001800 YES RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.201473D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3427 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4674 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0909 -DE/DX = 0.0 ! ! R9 R(4,5) 1.342 -DE/DX = 0.0 ! ! R10 R(4,12) 1.091 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4971 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2407 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3057 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6238 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3709 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9811 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0938 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7362 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.0038 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.2571 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.062 -DE/DX = -0.0001 ! ! A11 A(2,3,13) 117.7611 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 115.1734 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.4477 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.9731 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.5781 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.992 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8265 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.1712 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 108.5559 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4852 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0027 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.05 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.512 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.218 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4844 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.4971 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.1303 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.0674 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.3052 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.1906 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.182 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4257 -DE/DX = -0.0001 ! ! D8 D(1,2,3,13) 1.2935 -DE/DX = 0.0001 ! ! D9 D(14,2,3,4) 1.2207 -DE/DX = -0.0001 ! ! D10 D(14,2,3,13) -178.0601 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) 14.4001 -DE/DX = 0.0004 ! ! D12 D(2,3,4,12) -166.0041 -DE/DX = 0.0002 ! ! D13 D(13,3,4,5) -166.3031 -DE/DX = 0.0002 ! ! D14 D(13,3,4,12) 13.2927 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.2881 -DE/DX = -0.0001 ! ! D16 D(3,4,5,11) 0.5172 -DE/DX = -0.0001 ! ! D17 D(12,4,5,6) -0.2986 -DE/DX = 0.0001 ! ! D18 D(12,4,5,11) -179.0695 -DE/DX = 0.0001 ! ! D19 D(4,5,6,7) 126.0339 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.8083 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.7693 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.1323 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.0255 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -177.3969 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.2626 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.4567 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.3953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01894699 RMS(Int)= 0.01083750 Iteration 2 RMS(Cart)= 0.00048976 RMS(Int)= 0.01083497 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.01083497 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083497 Iteration 1 RMS(Cart)= 0.00961313 RMS(Int)= 0.00547600 Iteration 2 RMS(Cart)= 0.00487134 RMS(Int)= 0.00612189 Iteration 3 RMS(Cart)= 0.00246489 RMS(Int)= 0.00685306 Iteration 4 RMS(Cart)= 0.00124617 RMS(Int)= 0.00729469 Iteration 5 RMS(Cart)= 0.00062972 RMS(Int)= 0.00753260 Iteration 6 RMS(Cart)= 0.00031814 RMS(Int)= 0.00765615 Iteration 7 RMS(Cart)= 0.00016070 RMS(Int)= 0.00771937 Iteration 8 RMS(Cart)= 0.00008117 RMS(Int)= 0.00775150 Iteration 9 RMS(Cart)= 0.00004100 RMS(Int)= 0.00776778 Iteration 10 RMS(Cart)= 0.00002071 RMS(Int)= 0.00777602 Iteration 11 RMS(Cart)= 0.00001046 RMS(Int)= 0.00778018 Iteration 12 RMS(Cart)= 0.00000528 RMS(Int)= 0.00778228 Iteration 13 RMS(Cart)= 0.00000267 RMS(Int)= 0.00778335 Iteration 14 RMS(Cart)= 0.00000135 RMS(Int)= 0.00778388 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00778415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006155 -0.025921 -0.021796 2 6 0 -0.013658 0.066536 1.474677 3 6 0 1.052613 -0.127343 2.267458 4 6 0 1.095015 -0.024705 3.730882 5 6 0 0.063908 -0.116923 4.584915 6 6 0 0.202509 -0.053924 6.074295 7 8 0 -0.669529 0.965221 6.569373 8 1 0 -0.699217 0.879449 7.534722 9 1 0 -0.070262 -1.031078 6.511567 10 1 0 1.251773 0.144339 6.347295 11 1 0 -0.951682 -0.266212 4.220310 12 1 0 2.093910 0.078058 4.157489 13 1 0 2.012956 -0.318856 1.786703 14 1 0 -0.973613 0.321131 1.925463 15 1 0 -0.690023 -0.796406 -0.382227 16 1 0 -0.310942 0.919094 -0.484499 17 1 0 1.005503 -0.270456 -0.397881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499457 0.000000 3 C 2.519136 1.342768 0.000000 4 C 3.907455 2.515540 1.467631 0.000000 5 C 4.607972 3.116610 2.519575 1.342036 0.000000 6 C 6.099317 4.606270 3.901291 2.507789 1.497140 7 O 6.699434 5.214761 4.760876 3.485771 2.376349 8 H 7.643180 6.152639 5.641507 4.301856 3.205694 9 H 6.610674 5.155407 4.482192 3.178501 2.136742 10 H 6.491985 5.034856 4.093720 2.626550 2.141323 11 H 4.355532 2.920465 2.801806 2.118215 1.089333 12 H 4.672896 3.411665 2.167650 1.091030 2.083656 13 H 2.717302 2.086397 1.090899 2.170016 3.416073 14 H 2.207308 1.090660 2.103255 2.767374 2.888084 15 H 1.099191 2.156439 3.241181 4.549675 5.069774 16 H 1.098953 2.157221 3.244623 4.542786 5.187755 17 H 1.095414 2.158408 2.669594 4.137039 5.073306 6 7 8 9 10 6 C 0.000000 7 O 1.429758 0.000000 8 H 1.953751 0.969606 0.000000 9 H 1.104736 2.085107 2.256667 0.000000 10 H 1.102177 2.101088 2.399319 1.776617 0.000000 11 H 2.194193 2.667233 3.515907 2.571338 3.089956 12 H 2.696102 3.773704 4.455277 3.384599 2.347092 13 H 4.661689 5.631919 6.467730 5.212619 4.646821 14 H 4.328595 4.698214 5.643651 4.865888 4.953402 15 H 6.560073 7.171365 8.092382 6.925573 7.066968 16 H 6.650426 7.063131 8.028713 7.266776 7.050938 17 H 6.525392 7.271538 8.194787 7.033938 6.762404 11 12 13 14 15 11 H 0.000000 12 H 3.065633 0.000000 13 H 3.835922 2.405144 0.000000 14 H 2.368919 3.801411 3.057521 0.000000 15 H 4.640357 5.396665 3.498344 2.579679 0.000000 16 H 4.893948 5.295159 3.477266 2.569943 1.759859 17 H 5.015804 4.696540 2.406183 3.108826 1.775296 16 17 16 H 0.000000 17 H 1.776389 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1424199 0.8971884 0.8418455 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5798840166 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.09D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000641 0.000910 -0.000416 Rot= 0.999995 -0.000627 0.000465 -0.003208 Ang= -0.38 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) = -309.826621646 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077129 -0.000434368 -0.000091731 2 6 -0.000313916 -0.000345181 0.000329297 3 6 0.000501623 0.004494461 -0.000377630 4 6 0.000138845 -0.004681135 0.000303088 5 6 -0.000316692 0.000420003 -0.000276770 6 6 -0.000014338 0.000429226 -0.000001479 7 8 0.000038198 -0.000031121 0.000126390 8 1 -0.000023115 0.000026915 0.000016791 9 1 -0.000002818 0.000030434 -0.000132728 10 1 -0.000046840 0.000003358 0.000011904 11 1 0.000052049 0.000015886 -0.000184730 12 1 0.000062239 0.001460069 -0.000183472 13 1 -0.000076937 -0.001382966 0.000210256 14 1 0.000069497 -0.000024078 0.000197519 15 1 0.000055716 0.000051076 -0.000083197 16 1 0.000016041 -0.000036245 0.000131948 17 1 -0.000062421 0.000003667 0.000004544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681135 RMS 0.000969894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463150 RMS 0.000380143 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 4 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00263 0.01031 0.01219 0.01685 Eigenvalues --- 0.01956 0.02433 0.02852 0.03054 0.06555 Eigenvalues --- 0.07213 0.07268 0.07583 0.11352 0.13896 Eigenvalues --- 0.14986 0.15838 0.15985 0.16028 0.16079 Eigenvalues --- 0.16222 0.17222 0.17644 0.19483 0.21843 Eigenvalues --- 0.22083 0.22670 0.23917 0.32569 0.32993 Eigenvalues --- 0.33238 0.33488 0.33808 0.34187 0.34322 Eigenvalues --- 0.34642 0.34784 0.34943 0.35439 0.38626 Eigenvalues --- 0.43163 0.53717 0.57336 0.620681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.58211447D-04 EMin= 2.29003644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03291230 RMS(Int)= 0.00050411 Iteration 2 RMS(Cart)= 0.00119263 RMS(Int)= 0.00012102 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00012102 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000419 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83356 0.00006 0.00000 0.00018 0.00018 2.83375 R2 2.07717 -0.00004 0.00000 -0.00012 -0.00012 2.07705 R3 2.07672 -0.00009 0.00000 -0.00041 -0.00041 2.07632 R4 2.07003 -0.00006 0.00000 -0.00022 -0.00022 2.06981 R5 2.53746 -0.00015 0.00000 -0.00051 -0.00051 2.53695 R6 2.06105 0.00001 0.00000 -0.00035 -0.00035 2.06070 R7 2.77342 -0.00049 0.00000 0.00064 0.00064 2.77406 R8 2.06150 0.00008 0.00000 -0.00008 -0.00008 2.06142 R9 2.53608 -0.00010 0.00000 -0.00062 -0.00062 2.53546 R10 2.06175 0.00012 0.00000 0.00027 0.00027 2.06201 R11 2.82919 0.00004 0.00000 0.00086 0.00086 2.83004 R12 2.05854 0.00001 0.00000 -0.00025 -0.00025 2.05829 R13 2.70185 0.00004 0.00000 0.00035 0.00035 2.70220 R14 2.08765 -0.00008 0.00000 -0.00048 -0.00048 2.08717 R15 2.08281 -0.00004 0.00000 -0.00036 -0.00036 2.08245 R16 1.83229 0.00002 0.00000 0.00004 0.00004 1.83233 A1 1.94132 0.00018 0.00000 -0.00070 -0.00070 1.94062 A2 1.94267 -0.00019 0.00000 0.00045 0.00045 1.94312 A3 1.94815 0.00003 0.00000 -0.00010 -0.00010 1.94806 A4 1.85663 0.00000 0.00000 0.00021 0.00021 1.85684 A5 1.88468 -0.00007 0.00000 -0.00045 -0.00045 1.88423 A6 1.88667 0.00005 0.00000 0.00061 0.00061 1.88728 A7 2.17710 0.00012 0.00000 0.00142 0.00142 2.17853 A8 2.02474 0.00016 0.00000 0.00194 0.00193 2.02668 A9 2.08128 -0.00028 0.00000 -0.00340 -0.00340 2.07788 A10 2.21625 -0.00083 0.00000 -0.00660 -0.00700 2.20925 A11 2.05354 0.00065 0.00000 0.00678 0.00637 2.05991 A12 2.01117 0.00025 0.00000 0.00311 0.00271 2.01388 A13 2.22376 -0.00079 0.00000 -0.00431 -0.00471 2.21905 A14 2.00747 0.00025 0.00000 0.00272 0.00231 2.00979 A15 2.05000 0.00062 0.00000 0.00467 0.00427 2.05427 A16 2.16404 0.00011 0.00000 0.00115 0.00115 2.16519 A17 2.10915 -0.00025 0.00000 -0.00174 -0.00174 2.10741 A18 2.00981 0.00015 0.00000 0.00055 0.00055 2.01036 A19 1.89442 0.00025 0.00000 -0.00090 -0.00090 1.89352 A20 1.91101 -0.00019 0.00000 0.00055 0.00055 1.91156 A21 1.91996 -0.00001 0.00000 0.00028 0.00028 1.92024 A22 1.92073 -0.00002 0.00000 -0.00009 -0.00009 1.92064 A23 1.94620 -0.00009 0.00000 -0.00060 -0.00060 1.94561 A24 1.87143 0.00005 0.00000 0.00079 0.00079 1.87222 A25 1.87587 0.00007 0.00000 -0.00015 -0.00015 1.87573 D1 2.10345 -0.00005 0.00000 -0.00212 -0.00212 2.10133 D2 -1.04965 0.00009 0.00000 -0.00618 -0.00619 -1.05583 D3 -2.11263 -0.00005 0.00000 -0.00202 -0.00202 -2.11464 D4 1.01746 0.00009 0.00000 -0.00608 -0.00608 1.01138 D5 -0.00285 -0.00010 0.00000 -0.00100 -0.00099 -0.00384 D6 3.12724 0.00004 0.00000 -0.00506 -0.00506 3.12218 D7 3.11986 0.00085 0.00000 0.03706 0.03710 -3.12622 D8 0.05380 -0.00038 0.00000 -0.01876 -0.01879 0.03501 D9 -0.00988 0.00070 0.00000 0.04121 0.04125 0.03136 D10 -3.07594 -0.00052 0.00000 -0.01461 -0.01465 -3.09059 D11 0.37699 -0.00104 0.00000 0.00000 0.00000 0.37699 D12 -2.83388 0.00025 0.00000 0.05507 0.05506 -2.77881 D13 -2.83856 0.00017 0.00000 0.05480 0.05477 -2.78379 D14 0.23376 0.00146 0.00000 0.10987 0.10983 0.34359 D15 3.09765 0.00090 0.00000 0.04016 0.04018 3.13783 D16 -0.02226 0.00075 0.00000 0.04230 0.04233 0.02007 D17 0.02680 -0.00041 0.00000 -0.01600 -0.01603 0.01077 D18 -3.09311 -0.00056 0.00000 -0.01386 -0.01388 -3.10699 D19 2.19935 -0.00006 0.00000 -0.00740 -0.00740 2.19195 D20 -1.98675 -0.00004 0.00000 -0.00772 -0.00772 -1.99448 D21 0.06562 -0.00010 0.00000 -0.00627 -0.00627 0.05935 D22 -0.96281 0.00009 0.00000 -0.00946 -0.00947 -0.97227 D23 1.13427 0.00010 0.00000 -0.00979 -0.00979 1.12448 D24 -3.09654 0.00004 0.00000 -0.00833 -0.00833 -3.10487 D25 2.95357 -0.00006 0.00000 -0.00079 -0.00079 2.95278 D26 0.86255 0.00003 0.00000 -0.00086 -0.00086 0.86169 D27 -1.21192 0.00004 0.00000 -0.00141 -0.00141 -1.21334 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.110933 0.001800 NO RMS Displacement 0.033468 0.001200 NO Predicted change in Energy=-1.841720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005604 -0.021522 -0.010870 2 6 0 -0.002170 0.089654 1.484553 3 6 0 1.068954 -0.119622 2.266342 4 6 0 1.111753 -0.039289 3.731485 5 6 0 0.076948 -0.143644 4.579111 6 6 0 0.200980 -0.055214 6.068938 7 8 0 -0.693005 0.956924 6.539159 8 1 0 -0.731070 0.885672 7.505415 9 1 0 -0.059460 -1.029406 6.519494 10 1 0 1.243756 0.166101 6.348246 11 1 0 -0.930853 -0.324915 4.207851 12 1 0 2.104604 0.109506 4.158992 13 1 0 2.017417 -0.358158 1.783134 14 1 0 -0.947282 0.376375 1.946820 15 1 0 -0.723527 -0.781055 -0.351134 16 1 0 -0.308452 0.924112 -0.481282 17 1 0 0.982426 -0.293514 -0.397511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499554 0.000000 3 C 2.519918 1.342496 0.000000 4 C 3.905639 2.511205 1.467968 0.000000 5 C 4.592347 3.104348 2.516656 1.341709 0.000000 6 C 6.083409 4.591169 3.900931 2.508674 1.497593 7 O 6.658284 5.174790 4.745568 3.483192 2.376103 8 H 7.605513 6.116838 5.630150 4.300476 3.205563 9 H 6.607903 5.158120 4.493365 3.181991 2.137350 10 H 6.483399 5.021323 4.095625 2.628127 2.141780 11 H 4.329635 2.907004 2.794787 2.116778 1.089200 12 H 4.675243 3.404631 2.169608 1.091171 2.086138 13 H 2.724773 2.090076 1.090858 2.172090 3.410121 14 H 2.208536 1.090476 2.100789 2.756344 2.872007 15 H 1.099129 2.155977 3.240626 4.537207 5.035312 16 H 1.098739 2.157461 3.245930 4.548904 5.186156 17 H 1.095296 2.158335 2.670924 4.138836 5.060545 6 7 8 9 10 6 C 0.000000 7 O 1.429944 0.000000 8 H 1.953829 0.969627 0.000000 9 H 1.104481 2.085011 2.256241 0.000000 10 H 1.101987 2.100688 2.399324 1.776776 0.000000 11 H 2.194864 2.671082 3.518431 2.568915 3.090520 12 H 2.701631 3.769605 4.454438 3.398862 2.353103 13 H 4.664690 5.629885 6.468832 5.215083 4.659791 14 H 4.300770 4.635868 5.586063 4.865572 4.921119 15 H 6.526781 7.106169 8.031400 6.907111 7.046205 16 H 6.642588 7.031042 7.997963 7.272489 7.044600 17 H 6.517852 7.244864 8.172073 7.033635 6.766445 11 12 13 14 15 11 H 0.000000 12 H 3.066775 0.000000 13 H 3.817415 2.423017 0.000000 14 H 2.367348 3.778748 3.058721 0.000000 15 H 4.586435 5.397468 3.499531 2.582693 0.000000 16 H 4.892384 5.293257 3.490195 2.569786 1.759778 17 H 4.987082 4.709929 2.414663 3.109408 1.774859 16 17 16 H 0.000000 17 H 1.776512 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8996239 0.9057128 0.8474998 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.7996740200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.013514 0.005445 -0.006750 Rot= 0.999998 -0.000740 0.000811 -0.001490 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) = -309.826802749 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023968 -0.000069237 0.000026295 2 6 0.000172790 0.000490668 -0.000003329 3 6 -0.000415114 -0.000742312 0.000512706 4 6 0.000063809 0.000696172 -0.000310326 5 6 -0.000039584 -0.000476815 0.000094184 6 6 -0.000021611 0.000113129 -0.000055842 7 8 0.000031467 -0.000048478 0.000008598 8 1 -0.000004498 0.000009211 -0.000017500 9 1 0.000013056 -0.000046281 -0.000015142 10 1 0.000039371 -0.000025064 0.000013070 11 1 0.000004078 0.000119241 -0.000209896 12 1 0.000083298 0.000143343 0.000029679 13 1 0.000106443 -0.000111753 -0.000108094 14 1 -0.000072953 -0.000109684 0.000085263 15 1 0.000017968 0.000023748 -0.000005656 16 1 -0.000003926 0.000028802 -0.000009679 17 1 0.000001439 0.000005313 -0.000034332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742312 RMS 0.000210539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450206 RMS 0.000118179 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 4 out of 51 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= -1.81D-04 DEPred=-1.84D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.4270D+00 4.8642D-01 Trust test= 9.83D-01 RLast= 1.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00263 0.01040 0.01268 0.01680 Eigenvalues --- 0.01906 0.02436 0.02876 0.03060 0.06563 Eigenvalues --- 0.07209 0.07274 0.07581 0.11348 0.13890 Eigenvalues --- 0.15032 0.15859 0.15976 0.16034 0.16091 Eigenvalues --- 0.16229 0.17215 0.17644 0.19450 0.21817 Eigenvalues --- 0.22005 0.22502 0.23916 0.32568 0.32996 Eigenvalues --- 0.33237 0.33489 0.33809 0.34186 0.34322 Eigenvalues --- 0.34642 0.34782 0.34943 0.35442 0.38505 Eigenvalues --- 0.43164 0.53718 0.57333 0.620531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.55256488D-06 EMin= 2.29369265D-03 Quartic linear search produced a step of 0.00697. Iteration 1 RMS(Cart)= 0.00238698 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83375 0.00002 0.00000 0.00002 0.00003 2.83377 R2 2.07705 -0.00003 -0.00000 -0.00012 -0.00012 2.07694 R3 2.07632 0.00003 -0.00000 0.00013 0.00013 2.07644 R4 2.06981 0.00001 -0.00000 0.00003 0.00003 2.06984 R5 2.53695 -0.00009 -0.00000 -0.00008 -0.00009 2.53686 R6 2.06070 0.00007 -0.00000 0.00019 0.00018 2.06088 R7 2.77406 -0.00043 0.00000 -0.00109 -0.00109 2.77297 R8 2.06142 0.00016 -0.00000 0.00042 0.00042 2.06184 R9 2.53546 -0.00010 -0.00000 -0.00009 -0.00009 2.53537 R10 2.06201 0.00011 0.00000 0.00023 0.00023 2.06224 R11 2.83004 -0.00006 0.00001 -0.00021 -0.00020 2.82984 R12 2.05829 0.00005 -0.00000 0.00010 0.00010 2.05839 R13 2.70220 -0.00005 0.00000 -0.00008 -0.00008 2.70213 R14 2.08717 0.00003 -0.00000 0.00012 0.00012 2.08728 R15 2.08245 0.00004 -0.00000 0.00010 0.00010 2.08255 R16 1.83233 -0.00002 0.00000 -0.00002 -0.00002 1.83231 A1 1.94062 0.00002 -0.00000 0.00028 0.00027 1.94089 A2 1.94312 -0.00002 0.00000 -0.00027 -0.00027 1.94285 A3 1.94806 0.00004 -0.00000 0.00024 0.00024 1.94830 A4 1.85684 -0.00001 0.00000 -0.00008 -0.00008 1.85677 A5 1.88423 -0.00002 -0.00000 0.00004 0.00004 1.88427 A6 1.88728 -0.00002 0.00000 -0.00023 -0.00023 1.88705 A7 2.17853 -0.00001 0.00001 -0.00001 0.00000 2.17853 A8 2.02668 0.00005 0.00001 0.00024 0.00025 2.02693 A9 2.07788 -0.00005 -0.00002 -0.00021 -0.00023 2.07764 A10 2.20925 -0.00012 -0.00005 -0.00021 -0.00026 2.20898 A11 2.05991 0.00001 0.00004 -0.00030 -0.00026 2.05965 A12 2.01388 0.00011 0.00002 0.00051 0.00052 2.01440 A13 2.21905 -0.00045 -0.00003 -0.00184 -0.00188 2.21717 A14 2.00979 0.00022 0.00002 0.00090 0.00091 2.01070 A15 2.05427 0.00023 0.00003 0.00096 0.00099 2.05526 A16 2.16519 0.00003 0.00001 0.00017 0.00017 2.16536 A17 2.10741 -0.00022 -0.00001 -0.00123 -0.00125 2.10616 A18 2.01036 0.00019 0.00000 0.00111 0.00111 2.01147 A19 1.89352 0.00002 -0.00001 0.00039 0.00038 1.89390 A20 1.91156 -0.00004 0.00000 -0.00043 -0.00043 1.91113 A21 1.92024 0.00000 0.00000 -0.00000 0.00000 1.92024 A22 1.92064 0.00002 -0.00000 0.00013 0.00013 1.92077 A23 1.94561 0.00001 -0.00000 0.00017 0.00016 1.94577 A24 1.87222 -0.00001 0.00001 -0.00028 -0.00027 1.87195 A25 1.87573 0.00002 -0.00000 0.00026 0.00025 1.87598 D1 2.10133 -0.00001 -0.00001 -0.00004 -0.00006 2.10127 D2 -1.05583 0.00003 -0.00004 0.00193 0.00189 -1.05394 D3 -2.11464 -0.00002 -0.00001 -0.00014 -0.00015 -2.11480 D4 1.01138 0.00002 -0.00004 0.00184 0.00180 1.01318 D5 -0.00384 -0.00003 -0.00001 -0.00046 -0.00047 -0.00431 D6 3.12218 0.00001 -0.00004 0.00152 0.00148 3.12367 D7 -3.12622 -0.00013 0.00026 -0.00184 -0.00158 -3.12780 D8 0.03501 0.00004 -0.00013 -0.00131 -0.00144 0.03358 D9 0.03136 -0.00017 0.00029 -0.00387 -0.00358 0.02778 D10 -3.09059 -0.00000 -0.00010 -0.00334 -0.00344 -3.09403 D11 0.37699 0.00032 0.00000 0.00000 -0.00000 0.37699 D12 -2.77881 0.00019 0.00038 0.00137 0.00175 -2.77707 D13 -2.78379 0.00016 0.00038 -0.00053 -0.00015 -2.78394 D14 0.34359 0.00003 0.00077 0.00084 0.00160 0.34519 D15 3.13783 -0.00013 0.00028 -0.00094 -0.00066 3.13718 D16 0.02007 -0.00016 0.00030 -0.00304 -0.00275 0.01732 D17 0.01077 0.00001 -0.00011 -0.00233 -0.00244 0.00833 D18 -3.10699 -0.00003 -0.00010 -0.00444 -0.00454 -3.11153 D19 2.19195 -0.00001 -0.00005 -0.00028 -0.00033 2.19162 D20 -1.99448 0.00000 -0.00005 -0.00014 -0.00020 -1.99467 D21 0.05935 -0.00004 -0.00004 -0.00074 -0.00078 0.05857 D22 -0.97227 0.00002 -0.00007 0.00169 0.00163 -0.97064 D23 1.12448 0.00003 -0.00007 0.00183 0.00176 1.12625 D24 -3.10487 -0.00001 -0.00006 0.00124 0.00118 -3.10369 D25 2.95278 -0.00002 -0.00001 -0.00026 -0.00026 2.95252 D26 0.86169 0.00001 -0.00001 -0.00005 -0.00006 0.86164 D27 -1.21334 0.00001 -0.00001 0.00010 0.00009 -1.21324 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006932 0.001800 NO RMS Displacement 0.002388 0.001200 NO Predicted change in Energy=-2.284118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006368 -0.021299 -0.009313 2 6 0 -0.001857 0.088753 1.486204 3 6 0 1.069943 -0.120491 2.266993 4 6 0 1.113850 -0.039370 3.731485 5 6 0 0.078119 -0.143217 4.577964 6 6 0 0.200365 -0.055208 6.067855 7 8 0 -0.693034 0.957582 6.537663 8 1 0 -0.732471 0.885942 7.503827 9 1 0 -0.061546 -1.029507 6.517477 10 1 0 1.243144 0.164592 6.348545 11 1 0 -0.929280 -0.321845 4.204183 12 1 0 2.106567 0.111064 4.159038 13 1 0 2.017934 -0.359499 1.782593 14 1 0 -0.947233 0.372758 1.949836 15 1 0 -0.723957 -0.780929 -0.349866 16 1 0 -0.310314 0.924650 -0.478540 17 1 0 0.981553 -0.291973 -0.397198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499567 0.000000 3 C 2.519892 1.342449 0.000000 4 C 3.904970 2.510479 1.467394 0.000000 5 C 4.589675 3.101482 2.514918 1.341659 0.000000 6 C 6.080778 4.588371 3.899612 2.508651 1.497486 7 O 6.655270 5.172024 4.744359 3.483300 2.376311 8 H 7.602472 6.114008 5.629034 4.300658 3.205760 9 H 6.604432 5.154395 4.491457 3.181773 2.136991 10 H 6.482144 5.019775 4.095159 2.628177 2.141725 11 H 4.323846 2.901054 2.791082 2.116037 1.089253 12 H 4.675165 3.404408 2.169802 1.091292 2.086806 13 H 2.724538 2.090056 1.091081 2.172104 3.409364 14 H 2.208794 1.090573 2.100686 2.755392 2.867862 15 H 1.099067 2.156137 3.240711 4.537055 5.033241 16 H 1.098807 2.157333 3.245825 4.547734 5.182610 17 H 1.095311 2.158529 2.671167 4.138518 5.058711 6 7 8 9 10 6 C 0.000000 7 O 1.429904 0.000000 8 H 1.953961 0.969619 0.000000 9 H 1.104543 2.085116 2.256540 0.000000 10 H 1.102039 2.100806 2.399600 1.776690 0.000000 11 H 2.195555 2.671680 3.519251 2.570035 3.091008 12 H 2.702746 3.769910 4.455131 3.400567 2.354210 13 H 4.664721 5.629809 6.469032 5.214622 4.660782 14 H 4.296302 4.631932 5.581782 4.859438 4.918305 15 H 6.524429 7.103621 8.028638 6.903693 7.045012 16 H 6.638990 7.026710 7.993615 7.268072 7.042727 17 H 6.516381 7.242784 8.170162 7.031695 6.766234 11 12 13 14 15 11 H 0.000000 12 H 3.066890 0.000000 13 H 3.814654 2.424206 0.000000 14 H 2.358999 3.778194 3.058821 0.000000 15 H 4.581733 5.397938 3.498992 2.582533 0.000000 16 H 4.885157 5.292481 3.490343 2.570459 1.759732 17 H 4.982457 4.710348 2.414567 3.109767 1.774847 16 17 16 H 0.000000 17 H 1.776431 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8871645 0.9065741 0.8481395 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.8443529703 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000673 -0.000720 -0.000069 Rot= 1.000000 0.000052 0.000010 0.000035 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) = -309.826804976 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002055 -0.000005324 0.000010496 2 6 0.000090264 0.000331624 -0.000030266 3 6 -0.000150628 -0.000710340 0.000042461 4 6 0.000018238 0.000731682 -0.000017792 5 6 -0.000008433 -0.000298239 0.000126660 6 6 -0.000046437 0.000042579 0.000003533 7 8 0.000023347 -0.000030804 -0.000021388 8 1 0.000010253 -0.000010049 -0.000016022 9 1 0.000007109 -0.000007831 0.000001002 10 1 0.000012529 -0.000008468 -0.000006233 11 1 0.000026894 -0.000028120 -0.000044677 12 1 0.000001586 -0.000018470 0.000008332 13 1 0.000014035 0.000007267 -0.000036885 14 1 0.000004545 0.000014455 -0.000009188 15 1 -0.000008152 -0.000006422 -0.000009222 16 1 0.000003202 -0.000004440 0.000002052 17 1 -0.000000408 0.000000900 -0.000002862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731682 RMS 0.000159791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357651 RMS 0.000064692 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 4 out of 51 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= -2.23D-06 DEPred=-2.28D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 9.88D-03 DXNew= 1.4270D+00 2.9648D-02 Trust test= 9.75D-01 RLast= 9.88D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00263 0.01041 0.01259 0.01693 Eigenvalues --- 0.01994 0.02468 0.02947 0.03163 0.06561 Eigenvalues --- 0.07210 0.07270 0.07553 0.11341 0.13908 Eigenvalues --- 0.14415 0.15789 0.15863 0.16001 0.16059 Eigenvalues --- 0.16244 0.17157 0.17647 0.19468 0.20972 Eigenvalues --- 0.21998 0.22342 0.23754 0.32558 0.32894 Eigenvalues --- 0.33231 0.33469 0.33804 0.34177 0.34305 Eigenvalues --- 0.34633 0.34725 0.34943 0.35364 0.39582 Eigenvalues --- 0.43127 0.53711 0.57558 0.621081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.79644572D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91497 0.08503 Iteration 1 RMS(Cart)= 0.00061400 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83377 0.00000 -0.00000 -0.00000 -0.00000 2.83377 R2 2.07694 0.00001 0.00001 0.00001 0.00002 2.07696 R3 2.07644 -0.00001 -0.00001 0.00001 -0.00000 2.07644 R4 2.06984 0.00000 -0.00000 0.00000 0.00000 2.06984 R5 2.53686 0.00000 0.00001 0.00001 0.00001 2.53688 R6 2.06088 -0.00000 -0.00002 0.00002 0.00000 2.06089 R7 2.77297 0.00006 0.00009 0.00000 0.00010 2.77307 R8 2.06184 0.00003 -0.00004 0.00014 0.00011 2.06195 R9 2.53537 0.00003 0.00001 0.00005 0.00005 2.53542 R10 2.06224 0.00000 -0.00002 0.00003 0.00001 2.06226 R11 2.82984 -0.00004 0.00002 -0.00012 -0.00010 2.82973 R12 2.05839 -0.00000 -0.00001 -0.00000 -0.00001 2.05838 R13 2.70213 -0.00006 0.00001 -0.00015 -0.00014 2.70199 R14 2.08728 0.00001 -0.00001 0.00004 0.00003 2.08731 R15 2.08255 0.00001 -0.00001 0.00003 0.00003 2.08258 R16 1.83231 -0.00002 0.00000 -0.00003 -0.00003 1.83229 A1 1.94089 0.00001 -0.00002 0.00005 0.00002 1.94092 A2 1.94285 -0.00000 0.00002 -0.00001 0.00002 1.94287 A3 1.94830 0.00000 -0.00002 0.00004 0.00002 1.94831 A4 1.85677 -0.00000 0.00001 -0.00003 -0.00002 1.85675 A5 1.88427 -0.00000 -0.00000 0.00000 -0.00000 1.88427 A6 1.88705 -0.00000 0.00002 -0.00006 -0.00004 1.88701 A7 2.17853 -0.00001 -0.00000 -0.00003 -0.00003 2.17850 A8 2.02693 -0.00000 -0.00002 -0.00001 -0.00003 2.02690 A9 2.07764 0.00001 0.00002 0.00004 0.00006 2.07770 A10 2.20898 0.00003 0.00002 0.00011 0.00013 2.20911 A11 2.05965 -0.00004 0.00002 -0.00026 -0.00024 2.05941 A12 2.01440 0.00002 -0.00004 0.00016 0.00011 2.01451 A13 2.21717 -0.00004 0.00016 -0.00042 -0.00026 2.21690 A14 2.01070 0.00003 -0.00008 0.00024 0.00017 2.01086 A15 2.05526 0.00001 -0.00008 0.00018 0.00010 2.05535 A16 2.16536 0.00001 -0.00001 0.00009 0.00008 2.16544 A17 2.10616 -0.00006 0.00011 -0.00051 -0.00040 2.10576 A18 2.01147 0.00005 -0.00009 0.00041 0.00031 2.01178 A19 1.89390 -0.00001 -0.00003 0.00004 0.00001 1.89391 A20 1.91113 0.00000 0.00004 -0.00003 0.00000 1.91113 A21 1.92024 -0.00001 -0.00000 -0.00010 -0.00010 1.92014 A22 1.92077 0.00001 -0.00001 0.00008 0.00007 1.92084 A23 1.94577 0.00001 -0.00001 0.00011 0.00009 1.94586 A24 1.87195 -0.00000 0.00002 -0.00010 -0.00008 1.87187 A25 1.87598 -0.00003 -0.00002 -0.00008 -0.00010 1.87588 D1 2.10127 0.00000 0.00001 0.00024 0.00025 2.10151 D2 -1.05394 0.00000 -0.00016 0.00027 0.00011 -1.05384 D3 -2.11480 0.00000 0.00001 0.00023 0.00025 -2.11455 D4 1.01318 0.00000 -0.00015 0.00026 0.00011 1.01329 D5 -0.00431 -0.00000 0.00004 0.00018 0.00022 -0.00409 D6 3.12367 -0.00000 -0.00013 0.00021 0.00009 3.12375 D7 -3.12780 -0.00007 0.00013 0.00037 0.00050 -3.12730 D8 0.03358 0.00010 0.00012 -0.00002 0.00010 0.03367 D9 0.02778 -0.00007 0.00030 0.00034 0.00064 0.02842 D10 -3.09403 0.00010 0.00029 -0.00005 0.00024 -3.09379 D11 0.37699 0.00036 0.00000 0.00000 -0.00000 0.37699 D12 -2.77707 0.00017 -0.00015 -0.00009 -0.00024 -2.77730 D13 -2.78394 0.00019 0.00001 0.00038 0.00039 -2.78355 D14 0.34519 0.00000 -0.00014 0.00029 0.00015 0.34534 D15 3.13718 -0.00010 0.00006 -0.00054 -0.00049 3.13669 D16 0.01732 -0.00008 0.00023 0.00027 0.00051 0.01783 D17 0.00833 0.00009 0.00021 -0.00045 -0.00024 0.00809 D18 -3.11153 0.00011 0.00039 0.00036 0.00075 -3.11078 D19 2.19162 0.00001 0.00003 0.00061 0.00064 2.19226 D20 -1.99467 0.00001 0.00002 0.00071 0.00073 -1.99395 D21 0.05857 0.00000 0.00007 0.00051 0.00058 0.05915 D22 -0.97064 -0.00001 -0.00014 -0.00018 -0.00032 -0.97096 D23 1.12625 -0.00000 -0.00015 -0.00008 -0.00023 1.12602 D24 -3.10369 -0.00001 -0.00010 -0.00027 -0.00038 -3.10407 D25 2.95252 0.00000 0.00002 0.00013 0.00015 2.95267 D26 0.86164 0.00000 0.00000 0.00010 0.00010 0.86174 D27 -1.21324 -0.00001 -0.00001 0.00010 0.00009 -1.21315 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002131 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-8.926803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006471 -0.021637 -0.009218 2 6 0 -0.001822 0.089166 1.486241 3 6 0 1.069977 -0.120090 2.267043 4 6 0 1.114099 -0.038871 3.731573 5 6 0 0.078237 -0.142615 4.577950 6 6 0 0.200279 -0.055186 6.067836 7 8 0 -0.693381 0.957133 6.537933 8 1 0 -0.732740 0.885098 7.504058 9 1 0 -0.061351 -1.029775 6.517033 10 1 0 1.243023 0.164708 6.348639 11 1 0 -0.928899 -0.321648 4.203674 12 1 0 2.106855 0.111270 4.159156 13 1 0 2.017789 -0.359596 1.782412 14 1 0 -0.947046 0.373886 1.949749 15 1 0 -0.724546 -0.781001 -0.349381 16 1 0 -0.309853 0.924253 -0.478923 17 1 0 0.981265 -0.293090 -0.397031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499565 0.000000 3 C 2.519880 1.342457 0.000000 4 C 3.905060 2.510615 1.467444 0.000000 5 C 4.589544 3.101418 2.514825 1.341688 0.000000 6 C 6.080662 4.588322 3.899566 2.508676 1.497431 7 O 6.655451 5.172158 4.744507 3.483485 2.376210 8 H 7.602562 6.114071 5.629078 4.300718 3.205618 9 H 6.603885 5.154070 4.491085 3.181565 2.136956 10 H 6.482153 5.019787 4.095179 2.628137 2.141615 11 H 4.323117 2.900462 2.790461 2.115817 1.089246 12 H 4.675377 3.404626 2.169962 1.091299 2.086896 13 H 2.724295 2.089960 1.091137 2.172268 3.409395 14 H 2.208771 1.090575 2.100730 2.755645 2.867998 15 H 1.099079 2.156160 3.240800 4.537130 5.032949 16 H 1.098805 2.157342 3.245753 4.547915 5.182739 17 H 1.095312 2.158539 2.671158 4.138555 5.058511 6 7 8 9 10 6 C 0.000000 7 O 1.429829 0.000000 8 H 1.953815 0.969605 0.000000 9 H 1.104559 2.085114 2.256484 0.000000 10 H 1.102052 2.100817 2.399498 1.776665 0.000000 11 H 2.195710 2.671987 3.519552 2.570158 3.091062 12 H 2.702924 3.770330 4.455387 3.400395 2.354336 13 H 4.664854 5.630205 6.469305 5.214268 4.661072 14 H 4.296405 4.632057 5.581900 4.859506 4.918373 15 H 6.524015 7.103321 8.028228 6.902851 7.044797 16 H 6.639247 7.027407 7.994270 7.267970 7.043007 17 H 6.516214 7.243012 8.170259 7.030934 6.766252 11 12 13 14 15 11 H 0.000000 12 H 3.066790 0.000000 13 H 3.814043 2.424574 0.000000 14 H 2.358871 3.778459 3.058798 0.000000 15 H 4.580729 5.398136 3.498932 2.582492 0.000000 16 H 4.884896 5.292749 3.489961 2.570480 1.759728 17 H 4.981569 4.710551 2.414286 3.109761 1.774857 16 17 16 H 0.000000 17 H 1.776406 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8877587 0.9065673 0.8481191 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.8447541192 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000007 0.000160 0.000105 Rot= 1.000000 -0.000006 0.000001 -0.000103 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) = -309.826805081 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001895 -0.000001177 0.000001398 2 6 0.000087303 0.000350107 -0.000013463 3 6 -0.000110104 -0.000738904 0.000030121 4 6 -0.000010397 0.000740151 -0.000032424 5 6 0.000033209 -0.000360335 0.000050261 6 6 -0.000019180 0.000024095 -0.000006570 7 8 0.000011150 -0.000015241 -0.000000777 8 1 0.000000152 0.000001193 -0.000001077 9 1 0.000001600 -0.000001039 -0.000002720 10 1 0.000005763 -0.000001616 -0.000000050 11 1 0.000006601 -0.000001435 -0.000013349 12 1 -0.000003671 -0.000004398 -0.000002677 13 1 -0.000005748 0.000011058 -0.000002025 14 1 0.000003132 0.000003027 -0.000004715 15 1 -0.000001885 -0.000002478 -0.000002773 16 1 0.000000286 -0.000002033 0.000001896 17 1 -0.000000107 -0.000000973 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740151 RMS 0.000164122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359446 RMS 0.000062242 Search for a local minimum. Step number 4 out of a maximum of 78 on scan point 4 out of 51 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= -1.04D-07 DEPred=-8.93D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.11D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00229 0.00263 0.01041 0.01297 0.01700 Eigenvalues --- 0.02014 0.02524 0.02933 0.03050 0.06568 Eigenvalues --- 0.07206 0.07256 0.07411 0.11210 0.12363 Eigenvalues --- 0.13927 0.15759 0.15890 0.16002 0.16096 Eigenvalues --- 0.16246 0.17125 0.17664 0.19461 0.20545 Eigenvalues --- 0.22031 0.22331 0.24087 0.32548 0.32864 Eigenvalues --- 0.33230 0.33445 0.33803 0.34145 0.34258 Eigenvalues --- 0.34646 0.34815 0.34941 0.35726 0.39134 Eigenvalues --- 0.42303 0.53694 0.57274 0.621651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.04584852D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09293 -0.10185 0.00892 Iteration 1 RMS(Cart)= 0.00011558 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83377 0.00000 -0.00000 0.00000 0.00000 2.83377 R2 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 R3 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 R4 2.06984 0.00000 -0.00000 0.00000 0.00000 2.06984 R5 2.53688 -0.00001 0.00000 -0.00002 -0.00001 2.53686 R6 2.06089 -0.00000 -0.00000 -0.00001 -0.00001 2.06088 R7 2.77307 0.00001 0.00002 0.00000 0.00002 2.77309 R8 2.06195 -0.00001 0.00001 -0.00002 -0.00001 2.06194 R9 2.53542 0.00001 0.00001 0.00002 0.00003 2.53545 R10 2.06226 -0.00000 -0.00000 -0.00001 -0.00002 2.06224 R11 2.82973 -0.00001 -0.00001 -0.00004 -0.00004 2.82969 R12 2.05838 -0.00000 -0.00000 -0.00000 -0.00000 2.05837 R13 2.70199 -0.00002 -0.00001 -0.00005 -0.00006 2.70193 R14 2.08731 -0.00000 0.00000 0.00000 0.00000 2.08732 R15 2.08258 0.00001 0.00000 0.00002 0.00002 2.08260 R16 1.83229 -0.00000 -0.00000 -0.00000 -0.00000 1.83228 A1 1.94092 0.00000 -0.00000 0.00000 0.00000 1.94092 A2 1.94287 -0.00000 0.00000 -0.00000 0.00000 1.94287 A3 1.94831 0.00000 -0.00000 0.00001 0.00001 1.94832 A4 1.85675 -0.00000 -0.00000 -0.00001 -0.00001 1.85674 A5 1.88427 -0.00000 -0.00000 -0.00001 -0.00001 1.88426 A6 1.88701 0.00000 -0.00000 0.00000 -0.00000 1.88701 A7 2.17850 -0.00000 -0.00000 -0.00002 -0.00003 2.17848 A8 2.02690 -0.00000 -0.00001 -0.00001 -0.00002 2.02688 A9 2.07770 0.00001 0.00001 0.00004 0.00004 2.07775 A10 2.20911 0.00000 0.00001 0.00003 0.00005 2.20916 A11 2.05941 -0.00001 -0.00002 -0.00005 -0.00007 2.05934 A12 2.01451 0.00000 0.00001 0.00002 0.00002 2.01454 A13 2.21690 -0.00001 -0.00001 -0.00009 -0.00009 2.21681 A14 2.01086 0.00001 0.00001 0.00003 0.00004 2.01090 A15 2.05535 0.00001 0.00000 0.00006 0.00006 2.05541 A16 2.16544 0.00000 0.00001 0.00001 0.00001 2.16545 A17 2.10576 -0.00002 -0.00003 -0.00012 -0.00015 2.10561 A18 2.01178 0.00001 0.00002 0.00011 0.00013 2.01192 A19 1.89391 0.00001 -0.00000 0.00007 0.00006 1.89397 A20 1.91113 -0.00001 0.00000 -0.00004 -0.00004 1.91109 A21 1.92014 -0.00000 -0.00001 -0.00002 -0.00003 1.92011 A22 1.92084 -0.00000 0.00001 0.00001 0.00001 1.92086 A23 1.94586 -0.00000 0.00001 0.00002 0.00002 1.94589 A24 1.87187 0.00000 -0.00000 -0.00003 -0.00003 1.87184 A25 1.87588 0.00000 -0.00001 0.00002 0.00001 1.87589 D1 2.10151 -0.00000 0.00002 -0.00002 0.00000 2.10151 D2 -1.05384 0.00000 -0.00001 0.00004 0.00003 -1.05380 D3 -2.11455 -0.00000 0.00002 -0.00003 -0.00000 -2.11455 D4 1.01329 0.00000 -0.00001 0.00003 0.00003 1.01332 D5 -0.00409 -0.00000 0.00002 -0.00002 0.00001 -0.00408 D6 3.12375 0.00000 -0.00001 0.00004 0.00004 3.12379 D7 -3.12730 -0.00009 0.00006 0.00006 0.00012 -3.12718 D8 0.03367 0.00010 0.00002 0.00021 0.00023 0.03390 D9 0.02842 -0.00009 0.00009 -0.00001 0.00008 0.02850 D10 -3.09379 0.00010 0.00005 0.00014 0.00020 -3.09359 D11 0.37699 0.00036 -0.00000 0.00000 -0.00000 0.37699 D12 -2.77730 0.00018 -0.00004 0.00000 -0.00004 -2.77734 D13 -2.78355 0.00018 0.00004 -0.00015 -0.00011 -2.78366 D14 0.34534 0.00000 -0.00000 -0.00015 -0.00015 0.34519 D15 3.13669 -0.00009 -0.00004 0.00008 0.00004 3.13673 D16 0.01783 -0.00009 0.00007 -0.00001 0.00006 0.01789 D17 0.00809 0.00009 -0.00000 0.00007 0.00007 0.00816 D18 -3.11078 0.00009 0.00011 -0.00001 0.00010 -3.11068 D19 2.19226 0.00000 0.00006 -0.00001 0.00005 2.19231 D20 -1.99395 0.00000 0.00007 0.00001 0.00008 -1.99386 D21 0.05915 -0.00000 0.00006 -0.00006 0.00000 0.05915 D22 -0.97096 0.00000 -0.00004 0.00007 0.00003 -0.97093 D23 1.12602 0.00000 -0.00004 0.00009 0.00006 1.12608 D24 -3.10407 -0.00000 -0.00005 0.00002 -0.00002 -3.10409 D25 2.95267 -0.00000 0.00002 0.00002 0.00004 2.95270 D26 0.86174 0.00000 0.00001 0.00003 0.00004 0.86178 D27 -1.21315 0.00000 0.00001 0.00005 0.00005 -1.21310 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.786491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3425 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4674 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0911 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3417 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0913 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4974 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4298 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2063 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3182 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6301 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3837 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9605 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.118 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.819 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.1327 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.0436 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.5729 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.9955 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.4232 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.0193 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.214 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.763 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.0705 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.6511 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.2667 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.513 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4999 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0159 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0563 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.4897 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2505 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4798 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.4079 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.3803 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.1547 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.0571 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.2341 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 178.9777 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.181 -DE/DX = -0.0001 ! ! D8 D(1,2,3,13) 1.9294 -DE/DX = 0.0001 ! ! D9 D(14,2,3,4) 1.6285 -DE/DX = -0.0001 ! ! D10 D(14,2,3,13) -177.2612 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) 21.6 -DE/DX = 0.0004 ! ! D12 D(2,3,4,12) -159.1278 -DE/DX = 0.0002 ! ! D13 D(13,3,4,5) -159.4855 -DE/DX = 0.0002 ! ! D14 D(13,3,4,12) 19.7867 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.7191 -DE/DX = -0.0001 ! ! D16 D(3,4,5,11) 1.0215 -DE/DX = -0.0001 ! ! D17 D(12,4,5,6) 0.4633 -DE/DX = 0.0001 ! ! D18 D(12,4,5,11) -178.2344 -DE/DX = 0.0001 ! ! D19 D(4,5,6,7) 125.607 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.2447 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.389 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.6319 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.5164 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -177.8499 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.1753 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.3739 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.5086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01929633 RMS(Int)= 0.01083692 Iteration 2 RMS(Cart)= 0.00049350 RMS(Int)= 0.01083433 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.01083433 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083433 Iteration 1 RMS(Cart)= 0.00981513 RMS(Int)= 0.00547463 Iteration 2 RMS(Cart)= 0.00497918 RMS(Int)= 0.00612031 Iteration 3 RMS(Cart)= 0.00252047 RMS(Int)= 0.00685113 Iteration 4 RMS(Cart)= 0.00127433 RMS(Int)= 0.00729243 Iteration 5 RMS(Cart)= 0.00064388 RMS(Int)= 0.00753009 Iteration 6 RMS(Cart)= 0.00032523 RMS(Int)= 0.00765347 Iteration 7 RMS(Cart)= 0.00016425 RMS(Int)= 0.00771659 Iteration 8 RMS(Cart)= 0.00008294 RMS(Int)= 0.00774866 Iteration 9 RMS(Cart)= 0.00004188 RMS(Int)= 0.00776490 Iteration 10 RMS(Cart)= 0.00002115 RMS(Int)= 0.00777312 Iteration 11 RMS(Cart)= 0.00001068 RMS(Int)= 0.00777727 Iteration 12 RMS(Cart)= 0.00000539 RMS(Int)= 0.00777936 Iteration 13 RMS(Cart)= 0.00000272 RMS(Int)= 0.00778042 Iteration 14 RMS(Cart)= 0.00000137 RMS(Int)= 0.00778096 Iteration 15 RMS(Cart)= 0.00000069 RMS(Int)= 0.00778123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002072 -0.020943 -0.016242 2 6 0 -0.002049 0.105463 1.477994 3 6 0 1.053633 -0.145751 2.268421 4 6 0 1.101527 -0.015216 3.729345 5 6 0 0.077984 -0.153541 4.585802 6 6 0 0.209528 -0.050128 6.073842 7 8 0 -0.719495 0.929490 6.544775 8 1 0 -0.747425 0.863204 7.511714 9 1 0 -0.009228 -1.031013 6.532352 10 1 0 1.245240 0.213026 6.343589 11 1 0 -0.924514 -0.375171 4.221804 12 1 0 2.095277 0.146976 4.150161 13 1 0 1.998968 -0.404856 1.789036 14 1 0 -0.935923 0.439321 1.931847 15 1 0 -0.752990 -0.749291 -0.353567 16 1 0 -0.257421 0.933217 -0.497857 17 1 0 0.974378 -0.342782 -0.394270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499573 0.000000 3 C 2.519876 1.342516 0.000000 4 C 3.904790 2.510184 1.467526 0.000000 5 C 4.604650 3.119608 2.514399 1.341749 0.000000 6 C 6.093829 4.603346 3.899087 2.508694 1.497418 7 O 6.668205 5.183244 4.752612 3.483566 2.376237 8 H 7.616258 6.126624 5.635061 4.300762 3.205624 9 H 6.626038 5.180556 4.482685 3.181583 2.136966 10 H 6.485212 5.024073 4.095415 2.628120 2.141651 11 H 4.351714 2.934356 2.789517 2.115874 1.089319 12 H 4.667545 3.397201 2.170634 1.091298 2.085561 13 H 2.722238 2.088359 1.091148 2.173021 3.402240 14 H 2.208840 1.090672 2.100934 2.754778 2.902235 15 H 1.099162 2.156185 3.240829 4.544037 5.044086 16 H 1.098899 2.157402 3.245818 4.540430 5.209331 17 H 1.095418 2.158636 2.671148 4.138559 5.063640 6 7 8 9 10 6 C 0.000000 7 O 1.429865 0.000000 8 H 1.953819 0.969611 0.000000 9 H 1.104636 2.085235 2.256577 0.000000 10 H 1.102140 2.100948 2.399575 1.776782 0.000000 11 H 2.195847 2.672146 3.519721 2.570313 3.091241 12 H 2.701009 3.777492 4.460266 3.389902 2.353307 13 H 4.656983 5.638047 6.472997 5.188832 4.657664 14 H 4.325244 4.643943 5.599117 4.917854 4.926677 15 H 6.536578 7.099757 8.028874 6.931698 7.054847 16 H 6.661249 7.057775 8.024851 7.303674 7.041452 17 H 6.519748 7.255221 8.180684 7.029882 6.766168 11 12 13 14 15 11 H 0.000000 12 H 3.065437 0.000000 13 H 3.803418 2.426665 0.000000 14 H 2.430521 3.767566 3.057223 0.000000 15 H 4.593845 5.403654 3.504662 2.582515 0.000000 16 H 4.942884 5.268533 3.480174 2.570557 1.759898 17 H 4.991491 4.706180 2.412564 3.109946 1.775023 16 17 16 H 0.000000 17 H 1.776580 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9571388 0.9030730 0.8449309 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6886022940 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.003121 0.001976 0.000708 Rot= 0.999995 -0.000723 0.000359 -0.003135 Ang= -0.37 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) = -309.826684744 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096329 -0.000395898 -0.000107574 2 6 -0.000391065 -0.000442035 0.000429013 3 6 0.000645142 0.004661231 -0.000550746 4 6 0.000289108 -0.004871345 0.000475437 5 6 -0.000393136 0.000552905 -0.000330002 6 6 -0.000058244 0.000412274 0.000010560 7 8 0.000049985 -0.000054004 0.000110392 8 1 -0.000014439 0.000029891 0.000010137 9 1 0.000002020 0.000022867 -0.000133079 10 1 -0.000041692 -0.000004362 0.000014293 11 1 0.000042878 0.000132991 -0.000240695 12 1 0.000022038 0.001456600 -0.000216616 13 1 -0.000119223 -0.001374152 0.000244329 14 1 0.000044168 -0.000142151 0.000231525 15 1 0.000060257 0.000042434 -0.000078341 16 1 0.000017412 -0.000040615 0.000131619 17 1 -0.000058882 0.000013368 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004871345 RMS 0.001012634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373076 RMS 0.000410324 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 5 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00263 0.01041 0.01301 0.01701 Eigenvalues --- 0.02012 0.02523 0.02935 0.03053 0.06568 Eigenvalues --- 0.07206 0.07257 0.07411 0.11210 0.12357 Eigenvalues --- 0.13927 0.15739 0.15871 0.15996 0.16088 Eigenvalues --- 0.16236 0.17126 0.17664 0.19468 0.20546 Eigenvalues --- 0.22031 0.22331 0.24089 0.32548 0.32864 Eigenvalues --- 0.33230 0.33445 0.33803 0.34145 0.34258 Eigenvalues --- 0.34646 0.34815 0.34941 0.35726 0.39132 Eigenvalues --- 0.42303 0.53694 0.57274 0.621641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16182348D-04 EMin= 2.29108006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03145863 RMS(Int)= 0.00042775 Iteration 2 RMS(Cart)= 0.00100362 RMS(Int)= 0.00010339 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00010339 Iteration 1 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000351 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83378 0.00009 0.00000 0.00026 0.00026 2.83404 R2 2.07711 -0.00005 0.00000 -0.00019 -0.00019 2.07693 R3 2.07662 -0.00010 0.00000 -0.00030 -0.00030 2.07632 R4 2.07004 -0.00006 0.00000 -0.00018 -0.00018 2.06986 R5 2.53699 -0.00020 0.00000 -0.00065 -0.00065 2.53634 R6 2.06107 0.00002 0.00000 -0.00021 -0.00021 2.06086 R7 2.77322 -0.00051 0.00000 -0.00024 -0.00024 2.77299 R8 2.06197 0.00012 0.00000 0.00039 0.00039 2.06236 R9 2.53554 -0.00015 0.00000 -0.00055 -0.00055 2.53499 R10 2.06225 0.00015 0.00000 0.00046 0.00046 2.06272 R11 2.82971 0.00003 0.00000 0.00038 0.00038 2.83009 R12 2.05851 0.00001 0.00000 -0.00018 -0.00018 2.05833 R13 2.70205 -0.00000 0.00000 -0.00015 -0.00015 2.70190 R14 2.08746 -0.00008 0.00000 -0.00030 -0.00030 2.08716 R15 2.08274 -0.00004 0.00000 -0.00015 -0.00015 2.08259 R16 1.83230 0.00001 0.00000 -0.00001 -0.00001 1.83229 A1 1.94085 0.00017 0.00000 -0.00018 -0.00018 1.94068 A2 1.94284 -0.00018 0.00000 -0.00000 -0.00000 1.94284 A3 1.94832 0.00003 0.00000 0.00019 0.00019 1.94851 A4 1.85679 0.00000 0.00000 0.00011 0.00011 1.85690 A5 1.88429 -0.00006 0.00000 -0.00036 -0.00036 1.88393 A6 1.88703 0.00004 0.00000 0.00024 0.00024 1.88727 A7 2.17841 0.00013 0.00000 0.00127 0.00127 2.17968 A8 2.02688 0.00018 0.00000 0.00209 0.00209 2.02897 A9 2.07782 -0.00031 0.00000 -0.00336 -0.00336 2.07446 A10 2.20823 -0.00094 0.00000 -0.00674 -0.00707 2.20116 A11 2.05673 0.00075 0.00000 0.00636 0.00603 2.06275 A12 2.01552 0.00027 0.00000 0.00366 0.00333 2.01885 A13 2.21602 -0.00094 0.00000 -0.00696 -0.00733 2.20869 A14 2.01176 0.00029 0.00000 0.00382 0.00346 2.01522 A15 2.05312 0.00073 0.00000 0.00630 0.00594 2.05905 A16 2.16540 0.00013 0.00000 0.00149 0.00149 2.16689 A17 2.10566 -0.00031 0.00000 -0.00386 -0.00386 2.10180 A18 2.01192 0.00019 0.00000 0.00239 0.00239 2.01431 A19 1.89392 0.00024 0.00000 -0.00005 -0.00005 1.89387 A20 1.91108 -0.00019 0.00000 -0.00015 -0.00015 1.91093 A21 1.92011 -0.00001 0.00000 0.00005 0.00005 1.92016 A22 1.92089 -0.00001 0.00000 0.00018 0.00018 1.92107 A23 1.94591 -0.00008 0.00000 -0.00025 -0.00025 1.94566 A24 1.87185 0.00004 0.00000 0.00023 0.00023 1.87208 A25 1.87583 0.00006 0.00000 0.00015 0.00015 1.87598 D1 2.10151 -0.00006 0.00000 -0.00229 -0.00229 2.09922 D2 -1.05381 0.00011 0.00000 -0.00188 -0.00188 -1.05568 D3 -2.11456 -0.00007 0.00000 -0.00227 -0.00227 -2.11683 D4 1.01331 0.00010 0.00000 -0.00186 -0.00186 1.01146 D5 -0.00408 -0.00012 0.00000 -0.00184 -0.00184 -0.00592 D6 3.12379 0.00005 0.00000 -0.00143 -0.00143 3.12236 D7 3.12430 0.00084 0.00000 0.03223 0.03225 -3.12663 D8 0.06561 -0.00048 0.00000 -0.01813 -0.01816 0.04745 D9 -0.00320 0.00066 0.00000 0.03176 0.03179 0.02859 D10 -3.06189 -0.00066 0.00000 -0.01860 -0.01863 -3.08051 D11 0.50265 -0.00133 0.00000 0.00000 0.00000 0.50266 D12 -2.71384 0.00006 0.00000 0.05196 0.05194 -2.66190 D13 -2.72015 -0.00001 0.00000 0.04945 0.04944 -2.67071 D14 0.34655 0.00137 0.00000 0.10141 0.10137 0.44792 D15 3.10501 0.00088 0.00000 0.03496 0.03499 3.14000 D16 -0.01383 0.00070 0.00000 0.03354 0.03356 0.01974 D17 0.03987 -0.00052 0.00000 -0.01797 -0.01800 0.02188 D18 -3.07896 -0.00070 0.00000 -0.01939 -0.01942 -3.09838 D19 2.19230 -0.00007 0.00000 -0.00591 -0.00591 2.18639 D20 -1.99387 -0.00005 0.00000 -0.00581 -0.00581 -1.99968 D21 0.05915 -0.00012 0.00000 -0.00560 -0.00560 0.05355 D22 -0.97094 0.00010 0.00000 -0.00463 -0.00463 -0.97557 D23 1.12608 0.00012 0.00000 -0.00453 -0.00453 1.12154 D24 -3.10409 0.00005 0.00000 -0.00432 -0.00432 -3.10840 D25 2.95269 -0.00006 0.00000 -0.00001 -0.00001 2.95269 D26 0.86179 0.00003 0.00000 0.00010 0.00010 0.86189 D27 -1.21312 0.00004 0.00000 -0.00014 -0.00014 -1.21327 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.087373 0.001800 NO RMS Displacement 0.032028 0.001200 NO Predicted change in Energy=-1.615986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015218 -0.016985 -0.002778 2 6 0 0.010893 0.125182 1.489952 3 6 0 1.071866 -0.140349 2.267934 4 6 0 1.122021 -0.027784 3.730151 5 6 0 0.093496 -0.175873 4.578510 6 6 0 0.206342 -0.050863 6.066629 7 8 0 -0.742191 0.921074 6.513739 8 1 0 -0.780452 0.867299 7.481096 9 1 0 -0.003282 -1.028664 6.535489 10 1 0 1.234759 0.231336 6.344579 11 1 0 -0.899428 -0.421407 4.204045 12 1 0 2.107815 0.177506 4.151495 13 1 0 2.002578 -0.442715 1.784820 14 1 0 -0.907309 0.483752 1.956486 15 1 0 -0.785461 -0.733855 -0.320204 16 1 0 -0.259367 0.936759 -0.490624 17 1 0 0.948353 -0.362408 -0.392575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499712 0.000000 3 C 2.520536 1.342172 0.000000 4 C 3.902331 2.505294 1.467401 0.000000 5 C 4.585331 3.104295 2.509428 1.341456 0.000000 6 C 6.073544 4.584230 3.897078 2.509607 1.497618 7 O 6.623703 5.141889 4.737539 3.481950 2.376295 8 H 7.574689 6.088577 5.623477 4.300019 3.205776 9 H 6.616084 5.175810 4.489662 3.184021 2.136911 10 H 6.474028 5.007646 4.096793 2.629654 2.141798 11 H 4.317724 2.914403 2.777321 2.113236 1.089224 12 H 4.669377 3.388751 2.173022 1.091543 2.089186 13 H 2.729149 2.091952 1.091353 2.175285 3.394187 14 H 2.210267 1.090560 2.098484 2.743307 2.883006 15 H 1.099062 2.156105 3.240428 4.532372 5.008124 16 H 1.098740 2.157401 3.246843 4.544614 5.201786 17 H 1.095321 2.158815 2.672615 4.139928 5.047500 6 7 8 9 10 6 C 0.000000 7 O 1.429785 0.000000 8 H 1.953843 0.969605 0.000000 9 H 1.104476 2.085171 2.256733 0.000000 10 H 1.102059 2.100639 2.399416 1.776737 0.000000 11 H 2.197555 2.676129 3.523348 2.570500 3.092363 12 H 2.708411 3.775662 4.461406 3.405144 2.361088 13 H 4.659818 5.635278 6.473713 5.189959 4.672825 14 H 4.291772 4.581165 5.539361 4.906316 4.889532 15 H 6.499368 7.031603 7.963918 6.906463 7.030804 16 H 6.647544 7.021002 7.989035 7.300324 7.032071 17 H 6.509143 7.225125 8.154486 7.024783 6.769327 11 12 13 14 15 11 H 0.000000 12 H 3.066752 0.000000 13 H 3.778193 2.448857 0.000000 14 H 2.422993 3.742035 3.058636 0.000000 15 H 4.536456 5.403491 3.505574 2.584711 0.000000 16 H 4.928915 5.265861 3.492419 2.571651 1.759764 17 H 4.954461 4.720639 2.420514 3.110877 1.774633 16 17 16 H 0.000000 17 H 1.776524 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7079648 0.9126719 0.8513295 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.9591447952 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.014926 0.003811 -0.006518 Rot= 0.999998 -0.000612 0.000818 -0.001535 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) = -309.826843623 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016004 0.000038434 -0.000035884 2 6 -0.000033813 -0.000085593 0.000074644 3 6 0.000003075 0.000174628 -0.000102175 4 6 -0.000061791 -0.000132547 0.000134718 5 6 0.000016082 0.000121343 -0.000130697 6 6 0.000039753 -0.000054012 0.000064950 7 8 -0.000022020 0.000006384 -0.000033843 8 1 0.000015173 -0.000004893 -0.000012227 9 1 0.000001887 -0.000007709 0.000005137 10 1 -0.000005253 -0.000009435 -0.000002307 11 1 -0.000015474 0.000053588 -0.000030252 12 1 0.000029151 0.000050443 0.000034985 13 1 0.000027659 -0.000090784 -0.000028000 14 1 -0.000018417 -0.000069155 0.000051361 15 1 0.000005709 0.000003383 0.000019701 16 1 0.000000915 -0.000001100 -0.000007879 17 1 0.000001360 0.000007025 -0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174628 RMS 0.000057284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175258 RMS 0.000052609 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 5 out of 51 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= -1.59D-04 DEPred=-1.62D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.4270D+00 4.4112D-01 Trust test= 9.83D-01 RLast= 1.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00263 0.01042 0.01336 0.01697 Eigenvalues --- 0.02005 0.02523 0.02942 0.03064 0.06569 Eigenvalues --- 0.07206 0.07259 0.07411 0.11209 0.12361 Eigenvalues --- 0.13928 0.15729 0.15892 0.16003 0.16100 Eigenvalues --- 0.16246 0.17127 0.17664 0.19364 0.20400 Eigenvalues --- 0.22025 0.22320 0.24102 0.32547 0.32864 Eigenvalues --- 0.33230 0.33445 0.33803 0.34145 0.34258 Eigenvalues --- 0.34646 0.34814 0.34941 0.35725 0.39118 Eigenvalues --- 0.42303 0.53694 0.57265 0.621511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35209896D-06 EMin= 2.29284106D-03 Quartic linear search produced a step of 0.00127. Iteration 1 RMS(Cart)= 0.00138051 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83404 0.00002 0.00000 0.00006 0.00006 2.83410 R2 2.07693 -0.00001 -0.00000 -0.00003 -0.00003 2.07690 R3 2.07632 0.00000 -0.00000 -0.00000 -0.00000 2.07632 R4 2.06986 -0.00000 -0.00000 -0.00001 -0.00001 2.06985 R5 2.53634 -0.00006 -0.00000 -0.00006 -0.00006 2.53627 R6 2.06086 0.00001 -0.00000 0.00001 0.00001 2.06087 R7 2.77299 0.00003 -0.00000 0.00030 0.00030 2.77329 R8 2.06236 0.00006 0.00000 0.00013 0.00013 2.06249 R9 2.53499 -0.00012 -0.00000 -0.00018 -0.00018 2.53481 R10 2.06272 0.00005 0.00000 0.00012 0.00012 2.06283 R11 2.83009 0.00002 0.00000 0.00006 0.00006 2.83015 R12 2.05833 0.00001 -0.00000 0.00001 0.00001 2.05834 R13 2.70190 -0.00001 -0.00000 0.00000 0.00000 2.70190 R14 2.08716 0.00001 -0.00000 0.00002 0.00002 2.08718 R15 2.08259 -0.00001 -0.00000 -0.00003 -0.00003 2.08256 R16 1.83229 -0.00001 -0.00000 -0.00001 -0.00001 1.83227 A1 1.94068 -0.00003 -0.00000 -0.00002 -0.00002 1.94065 A2 1.94284 0.00001 -0.00000 -0.00004 -0.00004 1.94280 A3 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A4 1.85690 0.00001 0.00000 0.00004 0.00004 1.85694 A5 1.88393 0.00001 -0.00000 0.00009 0.00009 1.88402 A6 1.88727 -0.00001 0.00000 -0.00007 -0.00007 1.88720 A7 2.17968 0.00002 0.00000 0.00014 0.00014 2.17982 A8 2.02897 0.00003 0.00000 0.00020 0.00021 2.02918 A9 2.07446 -0.00005 -0.00000 -0.00034 -0.00034 2.07412 A10 2.20116 -0.00018 -0.00001 -0.00083 -0.00083 2.20033 A11 2.06275 0.00008 0.00001 0.00034 0.00035 2.06310 A12 2.01885 0.00009 0.00000 0.00050 0.00050 2.01935 A13 2.20869 -0.00016 -0.00001 -0.00068 -0.00069 2.20801 A14 2.01522 0.00010 0.00000 0.00050 0.00050 2.01573 A15 2.05905 0.00006 0.00001 0.00017 0.00018 2.05923 A16 2.16689 0.00002 0.00000 0.00013 0.00013 2.16703 A17 2.10180 -0.00003 -0.00000 -0.00012 -0.00012 2.10168 A18 2.01431 0.00002 0.00000 -0.00001 -0.00001 2.01430 A19 1.89387 -0.00007 -0.00000 -0.00024 -0.00024 1.89363 A20 1.91093 0.00002 -0.00000 0.00005 0.00005 1.91099 A21 1.92016 0.00001 0.00000 0.00001 0.00001 1.92017 A22 1.92107 0.00002 0.00000 0.00009 0.00009 1.92116 A23 1.94566 0.00002 -0.00000 0.00011 0.00011 1.94577 A24 1.87208 -0.00001 0.00000 -0.00002 -0.00002 1.87206 A25 1.87598 -0.00003 0.00000 -0.00007 -0.00007 1.87591 D1 2.09922 -0.00001 -0.00000 0.00023 0.00023 2.09945 D2 -1.05568 0.00000 -0.00000 0.00068 0.00067 -1.05501 D3 -2.11683 -0.00001 -0.00000 0.00024 0.00024 -2.11659 D4 1.01146 0.00000 -0.00000 0.00068 0.00068 1.01214 D5 -0.00592 -0.00001 -0.00000 0.00013 0.00013 -0.00579 D6 3.12236 0.00000 -0.00000 0.00057 0.00057 3.12293 D7 -3.12663 -0.00002 0.00004 -0.00144 -0.00139 -3.12803 D8 0.04745 -0.00009 -0.00002 -0.00187 -0.00190 0.04555 D9 0.02859 -0.00003 0.00004 -0.00189 -0.00185 0.02674 D10 -3.08051 -0.00010 -0.00002 -0.00233 -0.00235 -3.08287 D11 0.50266 -0.00012 0.00000 0.00000 -0.00000 0.50266 D12 -2.66190 -0.00008 0.00007 -0.00031 -0.00024 -2.66214 D13 -2.67071 -0.00005 0.00006 0.00043 0.00049 -2.67022 D14 0.44792 -0.00001 0.00013 0.00012 0.00025 0.44817 D15 3.14000 -0.00003 0.00004 -0.00183 -0.00179 3.13821 D16 0.01974 -0.00003 0.00004 -0.00185 -0.00180 0.01793 D17 0.02188 -0.00008 -0.00002 -0.00152 -0.00154 0.02033 D18 -3.09838 -0.00008 -0.00002 -0.00154 -0.00156 -3.09994 D19 2.18639 -0.00000 -0.00001 0.00070 0.00069 2.18708 D20 -1.99968 -0.00001 -0.00001 0.00069 0.00069 -1.99900 D21 0.05355 0.00000 -0.00001 0.00071 0.00070 0.05426 D22 -0.97557 -0.00000 -0.00001 0.00071 0.00071 -0.97486 D23 1.12154 -0.00001 -0.00001 0.00071 0.00070 1.12224 D24 -3.10840 0.00000 -0.00001 0.00072 0.00072 -3.10769 D25 2.95269 0.00001 -0.00000 0.00063 0.00063 2.95331 D26 0.86189 0.00001 0.00000 0.00065 0.00065 0.86255 D27 -1.21327 -0.00001 -0.00000 0.00055 0.00055 -1.21272 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004804 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-6.765256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015690 -0.016921 -0.002230 2 6 0 0.011280 0.124351 1.490601 3 6 0 1.072818 -0.140843 2.267869 4 6 0 1.122971 -0.027125 3.730157 5 6 0 0.093951 -0.174699 4.577854 6 6 0 0.206026 -0.050929 6.066168 7 8 0 -0.742473 0.921070 6.513214 8 1 0 -0.780987 0.867036 7.480538 9 1 0 -0.004241 -1.029009 6.534184 10 1 0 1.234382 0.230650 6.344917 11 1 0 -0.899021 -0.418864 4.202609 12 1 0 2.108647 0.178262 4.151891 13 1 0 2.003218 -0.444046 1.784516 14 1 0 -0.906923 0.481553 1.958191 15 1 0 -0.785774 -0.733969 -0.319587 16 1 0 -0.260604 0.937020 -0.489303 17 1 0 0.947836 -0.361533 -0.392846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499744 0.000000 3 C 2.520626 1.342138 0.000000 4 C 3.902225 2.504877 1.467560 0.000000 5 C 4.584112 3.102804 2.509056 1.341362 0.000000 6 C 6.072542 4.583062 3.896984 2.509642 1.497650 7 O 6.622617 5.140967 4.737710 3.482006 2.376117 8 H 7.573565 6.087579 5.623552 4.299993 3.205667 9 H 6.614315 5.173800 4.488913 3.183857 2.136987 10 H 6.473812 5.007161 4.097125 2.629797 2.141822 11 H 4.315380 2.911823 2.776448 2.113084 1.089228 12 H 4.669864 3.388852 2.173548 1.091605 2.089265 13 H 2.729631 2.092195 1.091424 2.175816 3.394199 14 H 2.210436 1.090564 2.098249 2.742095 2.880112 15 H 1.099046 2.156104 3.240538 4.532478 5.007157 16 H 1.098739 2.157400 3.246813 4.543973 5.199779 17 H 1.095317 2.158841 2.672775 4.140248 5.046968 6 7 8 9 10 6 C 0.000000 7 O 1.429785 0.000000 8 H 1.953791 0.969597 0.000000 9 H 1.104487 2.085242 2.256968 0.000000 10 H 1.102045 2.100705 2.399237 1.776724 0.000000 11 H 2.197580 2.675599 3.523109 2.570827 3.092372 12 H 2.708680 3.775778 4.461422 3.405454 2.361450 13 H 4.660148 5.635862 6.474210 5.189549 4.673711 14 H 4.289250 4.579132 5.537217 4.902687 4.887893 15 H 6.498313 7.030519 7.962737 6.904492 7.030443 16 H 6.645899 7.019095 7.987118 7.297969 7.031394 17 H 6.508887 7.224672 8.154041 7.023939 6.769803 11 12 13 14 15 11 H 0.000000 12 H 3.066790 0.000000 13 H 3.777671 2.450071 0.000000 14 H 2.418310 3.741386 3.058728 0.000000 15 H 4.534574 5.404068 3.505679 2.584655 0.000000 16 H 4.925447 5.265904 3.493206 2.572043 1.759776 17 H 4.953016 4.721599 2.421063 3.110997 1.774677 16 17 16 H 0.000000 17 H 1.776478 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7031816 0.9129978 0.8515386 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.9731436152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000445 -0.000400 -0.000122 Rot= 1.000000 0.000032 0.000011 -0.000065 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) = -309.826844285 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006157 -0.000000418 -0.000001176 2 6 -0.000014304 -0.000117930 0.000018274 3 6 0.000015810 0.000229637 -0.000049115 4 6 0.000017405 -0.000222138 0.000050203 5 6 -0.000013043 0.000103523 -0.000019333 6 6 0.000001418 0.000014797 -0.000004506 7 8 -0.000004961 -0.000005250 0.000003072 8 1 0.000003495 0.000003965 0.000001887 9 1 -0.000001568 -0.000001146 -0.000007464 10 1 0.000002296 -0.000001699 0.000004175 11 1 -0.000002924 -0.000005054 -0.000002057 12 1 -0.000000680 -0.000006940 -0.000003486 13 1 0.000002541 0.000000696 0.000007882 14 1 -0.000002990 0.000007940 0.000000737 15 1 0.000001837 -0.000001532 0.000001080 16 1 -0.000000272 -0.000000335 0.000000123 17 1 0.000002097 0.000001883 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229637 RMS 0.000051256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112892 RMS 0.000020035 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 5 out of 51 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-07 DEPred=-6.77D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 5.82D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00263 0.01042 0.01337 0.01697 Eigenvalues --- 0.02012 0.02521 0.02979 0.03124 0.06580 Eigenvalues --- 0.07212 0.07260 0.07413 0.11203 0.12361 Eigenvalues --- 0.13940 0.15627 0.15933 0.16005 0.16158 Eigenvalues --- 0.16250 0.17119 0.17661 0.19386 0.20098 Eigenvalues --- 0.22015 0.22319 0.24176 0.32542 0.32864 Eigenvalues --- 0.33231 0.33447 0.33802 0.34144 0.34258 Eigenvalues --- 0.34639 0.34837 0.34940 0.35695 0.39213 Eigenvalues --- 0.42312 0.53698 0.57040 0.619721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.16273979D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96569 0.03431 Iteration 1 RMS(Cart)= 0.00009239 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83410 0.00000 -0.00000 0.00000 0.00000 2.83410 R2 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07689 R3 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.53627 -0.00002 0.00000 -0.00003 -0.00003 2.53625 R6 2.06087 0.00001 -0.00000 0.00002 0.00002 2.06088 R7 2.77329 0.00001 -0.00001 0.00005 0.00004 2.77332 R8 2.06249 -0.00000 -0.00000 0.00000 0.00000 2.06249 R9 2.53481 -0.00002 0.00001 -0.00004 -0.00003 2.53478 R10 2.06283 -0.00000 -0.00000 -0.00000 -0.00001 2.06283 R11 2.83015 -0.00000 -0.00000 -0.00000 -0.00001 2.83014 R12 2.05834 0.00000 -0.00000 0.00001 0.00001 2.05836 R13 2.70190 0.00000 -0.00000 0.00000 0.00000 2.70190 R14 2.08718 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 R15 2.08256 0.00000 0.00000 0.00001 0.00001 2.08257 R16 1.83227 0.00000 0.00000 0.00000 0.00000 1.83228 A1 1.94065 -0.00000 0.00000 -0.00001 -0.00001 1.94064 A2 1.94280 0.00000 0.00000 0.00001 0.00001 1.94281 A3 1.94851 -0.00000 -0.00000 -0.00001 -0.00001 1.94850 A4 1.85694 0.00000 -0.00000 0.00001 0.00001 1.85695 A5 1.88402 0.00000 -0.00000 0.00001 0.00000 1.88403 A6 1.88720 -0.00000 0.00000 -0.00001 -0.00001 1.88720 A7 2.17982 0.00000 -0.00000 0.00002 0.00001 2.17984 A8 2.02918 -0.00000 -0.00001 -0.00001 -0.00001 2.02916 A9 2.07412 -0.00000 0.00001 -0.00001 -0.00000 2.07412 A10 2.20033 0.00000 0.00003 -0.00002 0.00001 2.20033 A11 2.06310 0.00001 -0.00001 0.00006 0.00005 2.06315 A12 2.01935 -0.00001 -0.00002 -0.00004 -0.00006 2.01930 A13 2.20801 -0.00001 0.00002 -0.00007 -0.00005 2.20796 A14 2.01573 0.00000 -0.00002 0.00002 0.00001 2.01573 A15 2.05923 0.00001 -0.00001 0.00005 0.00004 2.05927 A16 2.16703 -0.00000 -0.00000 -0.00001 -0.00002 2.16701 A17 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10168 A18 2.01430 0.00000 0.00000 0.00002 0.00002 2.01432 A19 1.89363 0.00001 0.00001 0.00004 0.00004 1.89368 A20 1.91099 -0.00001 -0.00000 -0.00008 -0.00008 1.91091 A21 1.92017 0.00000 -0.00000 0.00003 0.00003 1.92020 A22 1.92116 -0.00000 -0.00000 -0.00000 -0.00000 1.92115 A23 1.94577 -0.00000 -0.00000 0.00002 0.00001 1.94578 A24 1.87206 0.00000 0.00000 -0.00001 -0.00001 1.87206 A25 1.87591 0.00000 0.00000 -0.00000 0.00000 1.87591 D1 2.09945 -0.00000 -0.00001 -0.00016 -0.00017 2.09928 D2 -1.05501 -0.00000 -0.00002 -0.00022 -0.00024 -1.05525 D3 -2.11659 -0.00000 -0.00001 -0.00014 -0.00015 -2.11674 D4 1.01214 -0.00000 -0.00002 -0.00021 -0.00023 1.01191 D5 -0.00579 -0.00000 -0.00000 -0.00016 -0.00016 -0.00596 D6 3.12293 -0.00000 -0.00002 -0.00022 -0.00024 3.12269 D7 -3.12803 0.00003 0.00005 0.00002 0.00007 -3.12796 D8 0.04555 -0.00003 0.00007 -0.00008 -0.00001 0.04554 D9 0.02674 0.00003 0.00006 0.00008 0.00015 0.02688 D10 -3.08287 -0.00003 0.00008 -0.00001 0.00007 -3.08280 D11 0.50266 -0.00011 0.00000 0.00000 -0.00000 0.50266 D12 -2.66214 -0.00006 0.00001 -0.00009 -0.00008 -2.66222 D13 -2.67022 -0.00006 -0.00002 0.00010 0.00008 -2.67014 D14 0.44817 -0.00000 -0.00001 0.00001 0.00000 0.44817 D15 3.13821 0.00003 0.00006 -0.00002 0.00004 3.13825 D16 0.01793 0.00003 0.00006 0.00002 0.00008 0.01801 D17 0.02033 -0.00002 0.00005 0.00007 0.00012 0.02045 D18 -3.09994 -0.00002 0.00005 0.00011 0.00016 -3.09978 D19 2.18708 0.00000 -0.00002 0.00006 0.00004 2.18712 D20 -1.99900 0.00000 -0.00002 0.00004 0.00002 -1.99898 D21 0.05426 -0.00000 -0.00002 0.00000 -0.00002 0.05423 D22 -0.97486 0.00000 -0.00002 0.00003 0.00000 -0.97486 D23 1.12224 0.00000 -0.00002 0.00000 -0.00002 1.12222 D24 -3.10769 -0.00000 -0.00002 -0.00004 -0.00006 -3.10775 D25 2.95331 -0.00000 -0.00002 0.00024 0.00022 2.95353 D26 0.86255 0.00001 -0.00002 0.00031 0.00029 0.86283 D27 -1.21272 0.00001 -0.00002 0.00031 0.00029 -1.21243 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.461215D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,15) 1.099 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3421 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4676 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3414 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4977 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4298 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.102 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1913 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3143 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6415 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3948 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9466 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1288 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8945 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2633 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8382 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.0694 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.207 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.7005 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.5095 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.4925 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.9853 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.1615 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.4175 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4108 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4971 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4916 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0175 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0741 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.4842 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2613 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4816 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.2895 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.4476 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2716 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 57.9912 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.332 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 178.9308 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.2228 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 2.6101 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 1.5318 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -176.6352 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 28.8001 -DE/DX = -0.0001 ! ! D12 D(2,3,4,12) -152.5293 -DE/DX = -0.0001 ! ! D13 D(13,3,4,5) -152.9925 -DE/DX = -0.0001 ! ! D14 D(13,3,4,12) 25.6781 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.8062 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) 1.0275 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) 1.165 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) -177.6137 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 125.3105 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.5341 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.1087 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.8555 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.2999 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -178.0573 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.2124 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.4203 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.4837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01979720 RMS(Int)= 0.01083569 Iteration 2 RMS(Cart)= 0.00049509 RMS(Int)= 0.01083302 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.01083302 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083302 Iteration 1 RMS(Cart)= 0.01009182 RMS(Int)= 0.00547214 Iteration 2 RMS(Cart)= 0.00512362 RMS(Int)= 0.00611746 Iteration 3 RMS(Cart)= 0.00259392 RMS(Int)= 0.00684761 Iteration 4 RMS(Cart)= 0.00131123 RMS(Int)= 0.00728830 Iteration 5 RMS(Cart)= 0.00066230 RMS(Int)= 0.00752552 Iteration 6 RMS(Cart)= 0.00033439 RMS(Int)= 0.00764861 Iteration 7 RMS(Cart)= 0.00016880 RMS(Int)= 0.00771154 Iteration 8 RMS(Cart)= 0.00008520 RMS(Int)= 0.00774351 Iteration 9 RMS(Cart)= 0.00004300 RMS(Int)= 0.00775969 Iteration 10 RMS(Cart)= 0.00002170 RMS(Int)= 0.00776787 Iteration 11 RMS(Cart)= 0.00001095 RMS(Int)= 0.00777200 Iteration 12 RMS(Cart)= 0.00000553 RMS(Int)= 0.00777409 Iteration 13 RMS(Cart)= 0.00000279 RMS(Int)= 0.00777514 Iteration 14 RMS(Cart)= 0.00000141 RMS(Int)= 0.00777567 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00777594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009205 -0.016162 -0.011801 2 6 0 0.010757 0.140209 1.479643 3 6 0 1.051595 -0.165909 2.269855 4 6 0 1.105451 -0.003035 3.727444 5 6 0 0.092408 -0.184937 4.587677 6 6 0 0.215872 -0.045778 6.073736 7 8 0 -0.765527 0.891229 6.524682 8 1 0 -0.791043 0.843000 7.492753 9 1 0 0.049705 -1.028017 6.550868 10 1 0 1.235337 0.278338 6.338929 11 1 0 -0.894231 -0.471043 4.225343 12 1 0 2.092129 0.214240 4.140806 13 1 0 1.979288 -0.488590 1.793928 14 1 0 -0.893937 0.545368 1.934555 15 1 0 -0.809194 -0.699950 -0.328847 16 1 0 -0.204715 0.942835 -0.511351 17 1 0 0.940728 -0.409793 -0.389473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499752 0.000000 3 C 2.520650 1.342195 0.000000 4 C 3.901870 2.504293 1.467650 0.000000 5 C 4.603695 3.126062 2.508526 1.341397 0.000000 6 C 6.089770 4.602429 3.896457 2.509634 1.497658 7 O 6.642363 5.159367 4.745843 3.482069 2.376168 8 H 7.593929 6.106905 5.629554 4.300002 3.205714 9 H 6.640478 5.204190 4.480412 3.183851 2.136990 10 H 6.478224 5.013116 4.097375 2.629809 2.141913 11 H 4.352422 2.954911 2.775478 2.113211 1.089311 12 H 4.659703 3.379257 2.174324 1.091609 2.087563 13 H 2.727260 2.090282 1.091441 2.176658 3.384901 14 H 2.210513 1.090674 2.098436 2.740940 2.923231 15 H 1.099121 2.156112 3.240522 4.539279 5.024971 16 H 1.098840 2.157474 3.246958 4.536363 5.230702 17 H 1.095425 2.158922 2.672788 4.140241 5.053933 6 7 8 9 10 6 C 0.000000 7 O 1.429853 0.000000 8 H 1.953820 0.969607 0.000000 9 H 1.104562 2.085376 2.257146 0.000000 10 H 1.102129 2.100856 2.399243 1.776852 0.000000 11 H 2.197666 2.675689 3.523255 2.570856 3.092551 12 H 2.706320 3.782509 4.465822 3.394569 2.360073 13 H 4.649998 5.640740 6.474911 5.161662 4.668905 14 H 4.325962 4.604929 5.567112 4.967529 4.899349 15 H 6.517037 7.035951 7.972355 6.940880 7.042470 16 H 6.672153 7.058536 8.026171 7.336479 7.031475 17 H 6.513908 7.239441 8.166885 7.024561 6.769912 11 12 13 14 15 11 H 0.000000 12 H 3.065143 0.000000 13 H 3.764199 2.452456 0.000000 14 H 2.506153 3.727436 3.056839 0.000000 15 H 4.560731 5.406590 3.510908 2.584760 0.000000 16 H 4.991067 5.239171 3.483268 2.572054 1.759956 17 H 4.966624 4.715779 2.419102 3.111179 1.774851 16 17 16 H 0.000000 17 H 1.776654 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8105289 0.9077011 0.8474019 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.7694125720 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.46D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.005442 0.002921 0.001633 Rot= 0.999995 -0.000808 0.000250 -0.003059 Ang= -0.36 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) = -309.826581409 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122752 -0.000358653 -0.000114796 2 6 -0.000566390 -0.000894210 0.000530493 3 6 0.000933538 0.005571864 -0.000914726 4 6 0.000490576 -0.005809447 0.000819722 5 6 -0.000525184 0.001034739 -0.000412289 6 6 -0.000079491 0.000369303 0.000012156 7 8 0.000053995 -0.000055469 0.000105589 8 1 -0.000010921 0.000030797 0.000007633 9 1 0.000002850 0.000019666 -0.000131654 10 1 -0.000043224 -0.000006753 0.000013600 11 1 0.000010263 0.000241007 -0.000233881 12 1 -0.000014243 0.001459646 -0.000272223 13 1 -0.000157377 -0.001374863 0.000308506 14 1 -0.000003899 -0.000247167 0.000225486 15 1 0.000066144 0.000038608 -0.000071441 16 1 0.000019733 -0.000041052 0.000129109 17 1 -0.000053618 0.000021986 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809447 RMS 0.001213852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972910 RMS 0.000466577 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 6 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00263 0.01042 0.01342 0.01698 Eigenvalues --- 0.02010 0.02521 0.02982 0.03125 0.06580 Eigenvalues --- 0.07212 0.07260 0.07413 0.11202 0.12354 Eigenvalues --- 0.13940 0.15606 0.15921 0.15996 0.16144 Eigenvalues --- 0.16234 0.17120 0.17661 0.19393 0.20102 Eigenvalues --- 0.22015 0.22319 0.24177 0.32542 0.32864 Eigenvalues --- 0.33231 0.33447 0.33802 0.34144 0.34258 Eigenvalues --- 0.34639 0.34837 0.34940 0.35695 0.39212 Eigenvalues --- 0.42312 0.53698 0.57040 0.619711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.75423745D-04 EMin= 2.29427428D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02851281 RMS(Int)= 0.00035452 Iteration 2 RMS(Cart)= 0.00080184 RMS(Int)= 0.00008806 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008806 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000383 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 0.00009 0.00000 0.00035 0.00035 2.83447 R2 2.07704 -0.00005 0.00000 -0.00024 -0.00024 2.07679 R3 2.07651 -0.00010 0.00000 -0.00029 -0.00029 2.07621 R4 2.07005 -0.00005 0.00000 -0.00018 -0.00018 2.06988 R5 2.53638 -0.00024 0.00000 -0.00080 -0.00080 2.53558 R6 2.06107 0.00001 0.00000 -0.00017 -0.00017 2.06090 R7 2.77346 -0.00040 0.00000 0.00045 0.00045 2.77391 R8 2.06252 0.00014 0.00000 0.00056 0.00056 2.06308 R9 2.53487 -0.00018 0.00000 -0.00082 -0.00082 2.53406 R10 2.06284 0.00017 0.00000 0.00060 0.00060 2.06344 R11 2.83016 0.00003 0.00000 0.00040 0.00040 2.83056 R12 2.05850 0.00001 0.00000 -0.00015 -0.00015 2.05835 R13 2.70203 -0.00001 0.00000 -0.00016 -0.00016 2.70187 R14 2.08732 -0.00007 0.00000 -0.00026 -0.00026 2.08706 R15 2.08272 -0.00004 0.00000 -0.00017 -0.00017 2.08255 R16 1.83229 0.00001 0.00000 -0.00002 -0.00002 1.83227 A1 1.94057 0.00016 0.00000 0.00003 0.00003 1.94060 A2 1.94279 -0.00018 0.00000 -0.00025 -0.00025 1.94254 A3 1.94850 0.00003 0.00000 0.00015 0.00015 1.94865 A4 1.85700 0.00001 0.00000 0.00020 0.00020 1.85720 A5 1.88406 -0.00006 0.00000 -0.00014 -0.00014 1.88392 A6 1.88721 0.00003 0.00000 0.00002 0.00002 1.88723 A7 2.17977 0.00011 0.00000 0.00134 0.00134 2.18111 A8 2.02915 0.00017 0.00000 0.00206 0.00206 2.03121 A9 2.07419 -0.00028 0.00000 -0.00337 -0.00337 2.07083 A10 2.19920 -0.00083 0.00000 -0.00670 -0.00699 2.19222 A11 2.05990 0.00079 0.00000 0.00688 0.00660 2.06650 A12 2.02048 0.00016 0.00000 0.00334 0.00305 2.02354 A13 2.20699 -0.00085 0.00000 -0.00695 -0.00725 2.19974 A14 2.01677 0.00020 0.00000 0.00370 0.00340 2.02017 A15 2.05643 0.00077 0.00000 0.00655 0.00625 2.06268 A16 2.16696 0.00011 0.00000 0.00147 0.00147 2.16842 A17 2.10173 -0.00029 0.00000 -0.00348 -0.00348 2.09825 A18 2.01432 0.00018 0.00000 0.00206 0.00206 2.01638 A19 1.89362 0.00023 0.00000 -0.00007 -0.00007 1.89355 A20 1.91091 -0.00018 0.00000 -0.00038 -0.00038 1.91053 A21 1.92020 -0.00001 0.00000 0.00013 0.00013 1.92032 A22 1.92118 -0.00001 0.00000 0.00027 0.00027 1.92145 A23 1.94580 -0.00008 0.00000 -0.00009 -0.00009 1.94571 A24 1.87206 0.00004 0.00000 0.00014 0.00014 1.87220 A25 1.87585 0.00005 0.00000 0.00008 0.00008 1.87594 D1 2.09928 -0.00008 0.00000 -0.00270 -0.00270 2.09657 D2 -1.05526 0.00012 0.00000 0.00004 0.00004 -1.05522 D3 -2.11675 -0.00008 0.00000 -0.00260 -0.00260 -2.11934 D4 1.01190 0.00012 0.00000 0.00015 0.00015 1.01205 D5 -0.00596 -0.00014 0.00000 -0.00264 -0.00264 -0.00860 D6 3.12269 0.00006 0.00000 0.00010 0.00010 3.12280 D7 3.12355 0.00092 0.00000 0.02719 0.02723 -3.13241 D8 0.07722 -0.00068 0.00000 -0.01955 -0.01959 0.05763 D9 -0.00479 0.00071 0.00000 0.02435 0.02438 0.01959 D10 -3.05112 -0.00089 0.00000 -0.02240 -0.02243 -3.07355 D11 0.62832 -0.00197 0.00000 0.00000 0.00000 0.62832 D12 -2.59873 -0.00030 0.00000 0.04742 0.04740 -2.55133 D13 -2.60665 -0.00037 0.00000 0.04600 0.04598 -2.56067 D14 0.44949 0.00130 0.00000 0.09342 0.09338 0.54287 D15 3.10656 0.00096 0.00000 0.02898 0.02901 3.13556 D16 -0.01368 0.00076 0.00000 0.02588 0.02591 0.01223 D17 0.05214 -0.00072 0.00000 -0.01925 -0.01929 0.03286 D18 -3.06809 -0.00092 0.00000 -0.02236 -0.02238 -3.09048 D19 2.18712 -0.00008 0.00000 -0.00408 -0.00408 2.18303 D20 -1.99899 -0.00006 0.00000 -0.00402 -0.00402 -2.00301 D21 0.05423 -0.00013 0.00000 -0.00400 -0.00401 0.05023 D22 -0.97486 0.00010 0.00000 -0.00118 -0.00118 -0.97604 D23 1.12222 0.00013 0.00000 -0.00112 -0.00112 1.12110 D24 -3.10775 0.00006 0.00000 -0.00110 -0.00110 -3.10885 D25 2.95352 -0.00005 0.00000 0.00174 0.00174 2.95526 D26 0.86285 0.00003 0.00000 0.00208 0.00208 0.86493 D27 -1.21246 0.00004 0.00000 0.00179 0.00179 -1.21066 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.069791 0.001800 NO RMS Displacement 0.029006 0.001200 NO Predicted change in Energy=-1.403242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021897 -0.012543 0.001286 2 6 0 0.024047 0.156346 1.490973 3 6 0 1.069647 -0.162288 2.269136 4 6 0 1.125765 -0.013153 3.728351 5 6 0 0.107864 -0.202857 4.580452 6 6 0 0.212311 -0.046277 6.066448 7 8 0 -0.786154 0.882656 6.495862 8 1 0 -0.821266 0.845669 7.464116 9 1 0 0.053259 -1.025513 6.551782 10 1 0 1.224252 0.293862 6.339894 11 1 0 -0.869592 -0.506605 4.207967 12 1 0 2.103291 0.243576 4.141670 13 1 0 1.981319 -0.525522 1.790800 14 1 0 -0.865561 0.580150 1.958262 15 1 0 -0.837807 -0.685583 -0.297193 16 1 0 -0.209285 0.945233 -0.503351 17 1 0 0.915223 -0.425146 -0.387710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499934 0.000000 3 C 2.521316 1.341769 0.000000 4 C 3.899762 2.499674 1.467889 0.000000 5 C 4.584956 3.111419 2.503768 1.340965 0.000000 6 C 6.069777 4.583827 3.894620 2.510417 1.497869 7 O 6.600378 5.121802 4.732981 3.480951 2.376216 8 H 7.554427 6.071916 5.619551 4.299354 3.205965 9 H 6.628782 5.197059 4.485449 3.185421 2.136793 10 H 6.467204 4.997143 4.099152 2.631371 2.142122 11 H 4.319590 2.936009 2.763742 2.110682 1.089233 12 H 4.660987 3.370023 2.177046 1.091924 2.091306 13 H 2.734663 2.094219 1.091737 2.179128 3.375812 14 H 2.211970 1.090583 2.095922 2.729579 2.904572 15 H 1.098991 2.156194 3.240102 4.529103 4.991867 16 H 1.098685 2.157340 3.247915 4.539621 5.221470 17 H 1.095332 2.159115 2.674279 4.141983 5.038241 6 7 8 9 10 6 C 0.000000 7 O 1.429770 0.000000 8 H 1.953797 0.969597 0.000000 9 H 1.104422 2.085389 2.257979 0.000000 10 H 1.102040 2.100651 2.398439 1.776758 0.000000 11 H 2.199174 2.677960 3.526115 2.571844 3.093548 12 H 2.713778 3.781472 4.467012 3.409084 2.368001 13 H 4.651907 5.637329 6.474656 5.160848 4.683887 14 H 4.293182 4.548365 5.512431 4.952051 4.862919 15 H 6.481310 6.971917 7.910937 6.915056 7.018712 16 H 6.657559 7.023223 7.991556 7.329916 7.022059 17 H 6.503367 7.210311 8.141347 7.018544 6.772970 11 12 13 14 15 11 H 0.000000 12 H 3.066790 0.000000 13 H 3.737747 2.476485 0.000000 14 H 2.498445 3.700627 3.058640 0.000000 15 H 4.508826 5.405265 3.511809 2.586489 0.000000 16 H 4.973968 5.236081 3.496426 2.573620 1.759859 17 H 4.930765 4.730114 2.427455 3.112136 1.774580 16 17 16 H 0.000000 17 H 1.776465 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5811426 0.9168206 0.8534500 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 272.0237337712 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.014802 0.002911 -0.006091 Rot= 0.999998 -0.000526 0.000775 -0.001486 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) = -309.826720305 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020254 0.000032660 -0.000029130 2 6 -0.000286445 -0.000797096 0.000169547 3 6 0.000333584 0.001691640 -0.000323981 4 6 0.000164255 -0.001726916 0.000296839 5 6 -0.000204905 0.000835824 -0.000117643 6 6 -0.000004029 -0.000015490 0.000030285 7 8 0.000011607 -0.000017790 -0.000015961 8 1 0.000005803 0.000000986 -0.000004956 9 1 0.000001222 -0.000002247 0.000004173 10 1 -0.000001065 -0.000001149 -0.000005724 11 1 -0.000009201 0.000058200 -0.000022872 12 1 -0.000002834 0.000054327 -0.000001644 13 1 -0.000011708 -0.000052787 0.000000123 14 1 -0.000017136 -0.000056970 0.000011645 15 1 0.000000629 -0.000000230 0.000012035 16 1 0.000000732 -0.000004648 -0.000003316 17 1 -0.000000761 0.000001687 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726916 RMS 0.000388407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914340 RMS 0.000159594 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 6 out of 51 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-04 DEPred=-1.40D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.4270D+00 4.0270D-01 Trust test= 9.90D-01 RLast= 1.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00263 0.01042 0.01369 0.01695 Eigenvalues --- 0.01995 0.02520 0.02980 0.03132 0.06582 Eigenvalues --- 0.07214 0.07261 0.07414 0.11200 0.12357 Eigenvalues --- 0.13940 0.15606 0.15932 0.16005 0.16158 Eigenvalues --- 0.16250 0.17123 0.17662 0.19312 0.20069 Eigenvalues --- 0.22015 0.22313 0.24182 0.32542 0.32864 Eigenvalues --- 0.33232 0.33447 0.33802 0.34144 0.34258 Eigenvalues --- 0.34638 0.34837 0.34940 0.35694 0.39243 Eigenvalues --- 0.42312 0.53698 0.57034 0.619591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80086753D-07 EMin= 2.29486359D-03 Quartic linear search produced a step of 0.00596. Iteration 1 RMS(Cart)= 0.00074293 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83447 0.00002 0.00000 0.00005 0.00005 2.83451 R2 2.07679 -0.00000 -0.00000 -0.00001 -0.00001 2.07678 R3 2.07621 -0.00000 -0.00000 -0.00001 -0.00001 2.07620 R4 2.06988 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R5 2.53558 -0.00007 -0.00000 -0.00013 -0.00014 2.53544 R6 2.06090 -0.00000 -0.00000 -0.00001 -0.00002 2.06089 R7 2.77391 0.00008 0.00000 0.00031 0.00032 2.77423 R8 2.06308 0.00001 0.00000 -0.00000 0.00000 2.06309 R9 2.53406 -0.00005 -0.00000 -0.00009 -0.00009 2.53396 R10 2.06344 0.00001 0.00000 0.00001 0.00001 2.06345 R11 2.83056 0.00000 0.00000 0.00001 0.00001 2.83057 R12 2.05835 -0.00000 -0.00000 -0.00000 -0.00000 2.05835 R13 2.70187 -0.00003 -0.00000 -0.00008 -0.00008 2.70180 R14 2.08706 0.00000 -0.00000 0.00002 0.00001 2.08707 R15 2.08255 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 R16 1.83227 -0.00001 -0.00000 -0.00001 -0.00001 1.83227 A1 1.94060 -0.00002 0.00000 -0.00002 -0.00002 1.94058 A2 1.94254 0.00001 -0.00000 -0.00002 -0.00002 1.94252 A3 1.94865 0.00000 0.00000 -0.00000 -0.00000 1.94864 A4 1.85720 0.00000 0.00000 0.00003 0.00003 1.85723 A5 1.88392 0.00001 -0.00000 0.00006 0.00006 1.88398 A6 1.88723 -0.00000 0.00000 -0.00004 -0.00004 1.88720 A7 2.18111 -0.00001 0.00001 -0.00002 -0.00001 2.18109 A8 2.03121 0.00001 0.00001 0.00004 0.00005 2.03126 A9 2.07083 -0.00000 -0.00002 -0.00001 -0.00003 2.07079 A10 2.19222 -0.00005 -0.00004 -0.00017 -0.00022 2.19200 A11 2.06650 0.00004 0.00004 0.00007 0.00011 2.06661 A12 2.02354 0.00002 0.00002 0.00010 0.00012 2.02365 A13 2.19974 -0.00005 -0.00004 -0.00022 -0.00026 2.19948 A14 2.02017 0.00002 0.00002 0.00010 0.00012 2.02028 A15 2.06268 0.00005 0.00004 0.00012 0.00015 2.06283 A16 2.16842 0.00000 0.00001 0.00003 0.00004 2.16846 A17 2.09825 -0.00002 -0.00002 -0.00006 -0.00008 2.09817 A18 2.01638 0.00002 0.00001 0.00004 0.00005 2.01643 A19 1.89355 -0.00002 -0.00000 -0.00003 -0.00003 1.89352 A20 1.91053 0.00001 -0.00000 0.00001 0.00000 1.91053 A21 1.92032 -0.00000 0.00000 -0.00005 -0.00005 1.92027 A22 1.92145 0.00001 0.00000 0.00004 0.00004 1.92149 A23 1.94571 0.00001 -0.00000 0.00005 0.00005 1.94576 A24 1.87220 -0.00000 0.00000 -0.00001 -0.00001 1.87219 A25 1.87594 -0.00001 0.00000 -0.00000 -0.00000 1.87593 D1 2.09657 -0.00001 -0.00002 0.00021 0.00019 2.09677 D2 -1.05522 0.00000 0.00000 0.00064 0.00064 -1.05458 D3 -2.11934 -0.00001 -0.00002 0.00022 0.00020 -2.11914 D4 1.01205 0.00000 0.00000 0.00065 0.00065 1.01270 D5 -0.00860 -0.00000 -0.00002 0.00015 0.00013 -0.00846 D6 3.12280 0.00001 0.00000 0.00058 0.00058 3.12338 D7 -3.13241 0.00019 0.00016 -0.00119 -0.00103 -3.13344 D8 0.05763 -0.00027 -0.00012 -0.00113 -0.00125 0.05638 D9 0.01959 0.00018 0.00015 -0.00163 -0.00148 0.01811 D10 -3.07355 -0.00028 -0.00013 -0.00157 -0.00171 -3.07525 D11 0.62832 -0.00091 0.00000 0.00000 -0.00000 0.62832 D12 -2.55133 -0.00046 0.00028 -0.00000 0.00028 -2.55105 D13 -2.56067 -0.00046 0.00027 -0.00006 0.00022 -2.56045 D14 0.54287 -0.00000 0.00056 -0.00006 0.00050 0.54337 D15 3.13556 0.00019 0.00017 -0.00119 -0.00101 3.13455 D16 0.01223 0.00018 0.00015 -0.00160 -0.00144 0.01078 D17 0.03286 -0.00027 -0.00011 -0.00118 -0.00130 0.03156 D18 -3.09048 -0.00028 -0.00013 -0.00160 -0.00173 -3.09221 D19 2.18303 -0.00001 -0.00002 0.00066 0.00063 2.18366 D20 -2.00301 -0.00000 -0.00002 0.00069 0.00067 -2.00234 D21 0.05023 -0.00000 -0.00002 0.00065 0.00062 0.05085 D22 -0.97604 0.00000 -0.00001 0.00105 0.00104 -0.97500 D23 1.12110 0.00000 -0.00001 0.00109 0.00108 1.12218 D24 -3.10885 0.00001 -0.00001 0.00104 0.00103 -3.10782 D25 2.95526 0.00001 0.00001 0.00072 0.00073 2.95599 D26 0.86493 0.00000 0.00001 0.00070 0.00071 0.86565 D27 -1.21066 -0.00000 0.00001 0.00066 0.00067 -1.20999 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003524 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-2.970971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021812 -0.012478 0.001304 2 6 0 0.024016 0.155781 1.491092 3 6 0 1.069713 -0.162661 2.269080 4 6 0 1.125898 -0.012880 3.728395 5 6 0 0.107840 -0.202212 4.580313 6 6 0 0.212233 -0.046314 6.066389 7 8 0 -0.786174 0.882467 6.496131 8 1 0 -0.820883 0.845542 7.464399 9 1 0 0.053132 -1.025772 6.551276 10 1 0 1.224201 0.293625 6.339979 11 1 0 -0.869873 -0.504741 4.207514 12 1 0 2.103353 0.244226 4.141663 13 1 0 1.981218 -0.526365 1.790778 14 1 0 -0.865947 0.578526 1.958645 15 1 0 -0.837503 -0.685639 -0.297479 16 1 0 -0.209467 0.945467 -0.502901 17 1 0 0.915470 -0.424567 -0.387835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499960 0.000000 3 C 2.521267 1.341697 0.000000 4 C 3.899800 2.499623 1.468057 0.000000 5 C 4.584772 3.111024 2.503710 1.340916 0.000000 6 C 6.069693 4.583624 3.894659 2.510402 1.497873 7 O 6.600602 5.122001 4.733347 3.481096 2.376162 8 H 7.554634 6.072069 5.619802 4.299369 3.205974 9 H 6.628311 5.196381 4.485042 3.185190 2.136806 10 H 6.467229 4.997114 4.099303 2.631346 2.142088 11 H 4.318996 2.935008 2.763429 2.110589 1.089231 12 H 4.660986 3.370013 2.177277 1.091930 2.091361 13 H 2.734671 2.094223 1.091739 2.179357 3.375814 14 H 2.212020 1.090575 2.095831 2.729326 2.903611 15 H 1.098985 2.156198 3.240093 4.529372 4.992017 16 H 1.098679 2.157343 3.247788 4.539327 5.220816 17 H 1.095329 2.159135 2.674245 4.142115 5.038275 6 7 8 9 10 6 C 0.000000 7 O 1.429730 0.000000 8 H 1.953757 0.969593 0.000000 9 H 1.104430 2.085389 2.258210 0.000000 10 H 1.102038 2.100649 2.398187 1.776754 0.000000 11 H 2.199210 2.677521 3.526041 2.572281 3.093532 12 H 2.713912 3.781565 4.466913 3.409184 2.368109 13 H 4.651946 5.637695 6.474865 5.160355 4.684089 14 H 4.292605 4.548354 5.512409 4.950832 4.862712 15 H 6.481474 6.972426 7.911482 6.914793 7.018934 16 H 6.657104 7.023034 7.991350 7.329130 7.021774 17 H 6.503433 7.210612 8.141602 7.018286 6.773079 11 12 13 14 15 11 H 0.000000 12 H 3.066815 0.000000 13 H 3.737619 2.476971 0.000000 14 H 2.496176 3.700549 3.058645 0.000000 15 H 4.508740 5.405484 3.511605 2.586314 0.000000 16 H 4.972650 5.235728 3.496620 2.573872 1.759868 17 H 4.930630 4.730191 2.427455 3.112172 1.774609 16 17 16 H 0.000000 17 H 1.776434 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5827831 0.9168105 0.8534311 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 272.0260817181 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000030 -0.000174 0.000056 Rot= 1.000000 0.000008 0.000000 -0.000020 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) = -309.826720600 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000056 0.000003401 -0.000009048 2 6 -0.000319917 -0.000820290 0.000109699 3 6 0.000370088 0.001721475 -0.000218381 4 6 0.000170670 -0.001760964 0.000204724 5 6 -0.000221807 0.000859019 -0.000082553 6 6 -0.000007787 0.000010320 0.000003659 7 8 0.000004847 -0.000007342 0.000000678 8 1 0.000000116 0.000002224 -0.000000273 9 1 0.000000613 -0.000000905 -0.000001607 10 1 0.000002489 -0.000001339 -0.000001203 11 1 0.000000960 -0.000001974 -0.000002961 12 1 0.000001283 0.000000196 -0.000006649 13 1 0.000002779 -0.000001919 0.000006460 14 1 -0.000002940 0.000001595 -0.000005242 15 1 -0.000000386 -0.000001482 0.000000317 16 1 -0.000000575 -0.000001599 0.000000622 17 1 -0.000000492 -0.000000414 0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760964 RMS 0.000393623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903651 RMS 0.000155869 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 6 out of 51 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= -2.95D-07 DEPred=-2.97D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 4.85D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00263 0.01040 0.01368 0.01696 Eigenvalues --- 0.01994 0.02522 0.02984 0.03137 0.06583 Eigenvalues --- 0.07211 0.07258 0.07414 0.11187 0.12352 Eigenvalues --- 0.13936 0.15587 0.15954 0.16006 0.16221 Eigenvalues --- 0.16274 0.17075 0.17659 0.19518 0.20159 Eigenvalues --- 0.22017 0.22264 0.24244 0.32506 0.32856 Eigenvalues --- 0.33225 0.33449 0.33801 0.34145 0.34257 Eigenvalues --- 0.34632 0.34838 0.34940 0.35683 0.38907 Eigenvalues --- 0.42290 0.53698 0.56954 0.620401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.36476785D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00490 -0.00490 Iteration 1 RMS(Cart)= 0.00007361 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83451 0.00001 0.00000 0.00002 0.00002 2.83453 R2 2.07678 0.00000 -0.00000 0.00000 0.00000 2.07678 R3 2.07620 -0.00000 -0.00000 -0.00000 -0.00000 2.07620 R4 2.06987 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R5 2.53544 0.00000 -0.00000 -0.00000 -0.00000 2.53544 R6 2.06089 0.00000 -0.00000 0.00000 0.00000 2.06089 R7 2.77423 0.00002 0.00000 0.00005 0.00005 2.77427 R8 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R9 2.53396 -0.00001 -0.00000 -0.00001 -0.00002 2.53395 R10 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 R11 2.83057 0.00000 0.00000 0.00000 0.00000 2.83057 R12 2.05835 0.00000 -0.00000 0.00000 0.00000 2.05835 R13 2.70180 -0.00001 -0.00000 -0.00002 -0.00002 2.70178 R14 2.08707 0.00000 0.00000 0.00000 0.00000 2.08707 R15 2.08255 0.00000 -0.00000 0.00000 0.00000 2.08256 R16 1.83227 -0.00000 -0.00000 -0.00000 -0.00000 1.83227 A1 1.94058 -0.00000 -0.00000 -0.00001 -0.00001 1.94058 A2 1.94252 0.00000 -0.00000 0.00001 0.00001 1.94253 A3 1.94864 -0.00000 -0.00000 -0.00001 -0.00001 1.94863 A4 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A5 1.88398 0.00000 0.00000 -0.00000 -0.00000 1.88398 A6 1.88720 0.00000 -0.00000 0.00001 0.00001 1.88721 A7 2.18109 -0.00000 -0.00000 -0.00002 -0.00002 2.18108 A8 2.03126 -0.00000 0.00000 -0.00003 -0.00003 2.03123 A9 2.07079 0.00001 -0.00000 0.00004 0.00004 2.07084 A10 2.19200 0.00001 -0.00000 0.00003 0.00003 2.19203 A11 2.06661 0.00002 0.00000 0.00003 0.00003 2.06664 A12 2.02365 -0.00002 0.00000 -0.00006 -0.00006 2.02360 A13 2.19948 0.00001 -0.00000 0.00002 0.00002 2.19950 A14 2.02028 -0.00001 0.00000 -0.00005 -0.00005 2.02023 A15 2.06283 0.00002 0.00000 0.00003 0.00003 2.06287 A16 2.16846 -0.00000 0.00000 -0.00002 -0.00002 2.16844 A17 2.09817 -0.00000 -0.00000 -0.00002 -0.00002 2.09815 A18 2.01643 0.00001 0.00000 0.00003 0.00003 2.01646 A19 1.89352 0.00000 -0.00000 0.00002 0.00002 1.89354 A20 1.91053 -0.00000 0.00000 -0.00002 -0.00002 1.91052 A21 1.92027 -0.00000 -0.00000 -0.00002 -0.00002 1.92025 A22 1.92149 -0.00000 0.00000 0.00001 0.00001 1.92150 A23 1.94576 0.00000 0.00000 0.00002 0.00002 1.94578 A24 1.87219 0.00000 -0.00000 -0.00001 -0.00001 1.87218 A25 1.87593 0.00000 -0.00000 0.00001 0.00001 1.87595 D1 2.09677 -0.00000 0.00000 -0.00002 -0.00002 2.09674 D2 -1.05458 -0.00000 0.00000 -0.00002 -0.00002 -1.05460 D3 -2.11914 -0.00000 0.00000 -0.00002 -0.00002 -2.11916 D4 1.01270 -0.00000 0.00000 -0.00002 -0.00002 1.01268 D5 -0.00846 0.00000 0.00000 -0.00001 -0.00001 -0.00847 D6 3.12338 0.00000 0.00000 -0.00001 -0.00000 3.12337 D7 -3.13344 0.00023 -0.00001 0.00004 0.00004 -3.13340 D8 0.05638 -0.00023 -0.00001 -0.00002 -0.00003 0.05636 D9 0.01811 0.00023 -0.00001 0.00004 0.00003 0.01814 D10 -3.07525 -0.00023 -0.00001 -0.00002 -0.00003 -3.07528 D11 0.62832 -0.00090 -0.00000 0.00000 -0.00000 0.62832 D12 -2.55105 -0.00046 0.00000 0.00003 0.00003 -2.55102 D13 -2.56045 -0.00046 0.00000 0.00006 0.00006 -2.56039 D14 0.54337 -0.00001 0.00000 0.00009 0.00009 0.54346 D15 3.13455 0.00023 -0.00000 0.00000 -0.00000 3.13455 D16 0.01078 0.00023 -0.00001 0.00005 0.00004 0.01083 D17 0.03156 -0.00023 -0.00001 -0.00003 -0.00003 0.03152 D18 -3.09221 -0.00023 -0.00001 0.00002 0.00001 -3.09219 D19 2.18366 0.00000 0.00000 0.00000 0.00001 2.18367 D20 -2.00234 0.00000 0.00000 0.00002 0.00002 -2.00232 D21 0.05085 -0.00000 0.00000 -0.00002 -0.00001 0.05084 D22 -0.97500 -0.00000 0.00001 -0.00004 -0.00004 -0.97504 D23 1.12218 0.00000 0.00001 -0.00003 -0.00002 1.12215 D24 -3.10782 -0.00000 0.00001 -0.00006 -0.00006 -3.10787 D25 2.95599 0.00000 0.00000 0.00011 0.00011 2.95610 D26 0.86565 0.00000 0.00000 0.00011 0.00011 0.86576 D27 -1.20999 0.00000 0.00000 0.00010 0.00010 -1.20988 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-4.135784D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 -DE/DX = 0.0 ! ! R2 R(1,15) 1.099 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3417 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4681 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3409 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4979 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4297 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.102 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1872 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.298 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6491 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4112 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9441 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1283 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9674 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.3827 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6477 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.5923 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.4079 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.9468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.0209 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.7537 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.1916 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2436 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2162 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5329 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4908 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4654 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0235 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0933 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.4839 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2684 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4831 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.1359 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.4229 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.4179 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.0233 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.4849 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 178.9563 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5329 -DE/DX = 0.0002 ! ! D8 D(1,2,3,13) 3.2306 -DE/DX = -0.0002 ! ! D9 D(14,2,3,4) 1.0375 -DE/DX = 0.0002 ! ! D10 D(14,2,3,13) -176.199 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) 36.0001 -DE/DX = -0.0009 ! ! D12 D(2,3,4,12) -146.1642 -DE/DX = -0.0005 ! ! D13 D(13,3,4,5) -146.703 -DE/DX = -0.0005 ! ! D14 D(13,3,4,12) 31.1327 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.5964 -DE/DX = 0.0002 ! ! D16 D(3,4,5,11) 0.6179 -DE/DX = 0.0002 ! ! D17 D(12,4,5,6) 1.8081 -DE/DX = -0.0002 ! ! D18 D(12,4,5,11) -177.1704 -DE/DX = -0.0002 ! ! D19 D(4,5,6,7) 125.1148 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.7258 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 2.9135 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.8635 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.2959 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -178.0647 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.3657 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.598 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.3273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02041332 RMS(Int)= 0.01083413 Iteration 2 RMS(Cart)= 0.00049290 RMS(Int)= 0.01083138 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.01083138 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083138 Iteration 1 RMS(Cart)= 0.01042282 RMS(Int)= 0.00546897 Iteration 2 RMS(Cart)= 0.00529399 RMS(Int)= 0.00611381 Iteration 3 RMS(Cart)= 0.00267983 RMS(Int)= 0.00684311 Iteration 4 RMS(Cart)= 0.00135413 RMS(Int)= 0.00728302 Iteration 5 RMS(Cart)= 0.00068362 RMS(Int)= 0.00751966 Iteration 6 RMS(Cart)= 0.00034496 RMS(Int)= 0.00764238 Iteration 7 RMS(Cart)= 0.00017403 RMS(Int)= 0.00770508 Iteration 8 RMS(Cart)= 0.00008779 RMS(Int)= 0.00773690 Iteration 9 RMS(Cart)= 0.00004428 RMS(Int)= 0.00775300 Iteration 10 RMS(Cart)= 0.00002233 RMS(Int)= 0.00776114 Iteration 11 RMS(Cart)= 0.00001126 RMS(Int)= 0.00776524 Iteration 12 RMS(Cart)= 0.00000568 RMS(Int)= 0.00776732 Iteration 13 RMS(Cart)= 0.00000287 RMS(Int)= 0.00776836 Iteration 14 RMS(Cart)= 0.00000145 RMS(Int)= 0.00776889 Iteration 15 RMS(Cart)= 0.00000073 RMS(Int)= 0.00776915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013038 -0.011745 -0.010811 2 6 0 0.022994 0.171167 1.477539 3 6 0 1.043500 -0.186846 2.271737 4 6 0 1.103317 0.011576 3.725188 5 6 0 0.104850 -0.211660 4.592027 6 6 0 0.222741 -0.041164 6.075502 7 8 0 -0.805827 0.850646 6.512558 8 1 0 -0.826117 0.819360 7.481444 9 1 0 0.108900 -1.022723 6.568987 10 1 0 1.224129 0.340338 6.333086 11 1 0 -0.865067 -0.555189 4.234475 12 1 0 2.081719 0.280362 4.128684 13 1 0 1.952078 -0.569486 1.802691 14 1 0 -0.851798 0.640291 1.929465 15 1 0 -0.855788 -0.649582 -0.312261 16 1 0 -0.149762 0.948189 -0.527684 17 1 0 0.908586 -0.471530 -0.383882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499980 0.000000 3 C 2.521301 1.341774 0.000000 4 C 3.899292 2.498898 1.468151 0.000000 5 C 4.608685 3.138995 2.503083 1.340963 0.000000 6 C 6.090949 4.607195 3.894033 2.510412 1.497887 7 O 6.627712 5.147820 4.741409 3.481135 2.376186 8 H 7.581933 6.098198 5.625741 4.299382 3.205999 9 H 6.658129 5.230257 4.476440 3.185252 2.136869 10 H 6.472988 5.004766 4.099403 2.631314 2.142142 11 H 4.363913 2.986124 2.762361 2.110718 1.089309 12 H 4.648521 3.358399 2.178173 1.091937 2.089207 13 H 2.731582 2.091807 1.091756 2.180373 3.364623 14 H 2.212089 1.090677 2.096058 2.728072 2.954697 15 H 1.099062 2.156218 3.240134 4.536102 5.016637 16 H 1.098783 2.157435 3.247913 4.531486 5.255618 17 H 1.095434 2.159218 2.674240 4.141952 5.047098 6 7 8 9 10 6 C 0.000000 7 O 1.429788 0.000000 8 H 1.953785 0.969603 0.000000 9 H 1.104512 2.085527 2.258342 0.000000 10 H 1.102121 2.100796 2.398269 1.776885 0.000000 11 H 2.199302 2.677600 3.526146 2.572381 3.093683 12 H 2.710955 3.787612 4.470686 3.397811 2.366104 13 H 4.639682 5.639651 6.472673 5.130332 4.677839 14 H 4.336893 4.588148 5.554925 5.021326 4.877635 15 H 6.506683 6.987942 7.930984 6.958551 7.033253 16 H 6.687275 7.071417 8.038668 7.369812 7.023334 17 H 6.509934 7.228294 8.157140 7.020377 6.773209 11 12 13 14 15 11 H 0.000000 12 H 3.064782 0.000000 13 H 3.721570 2.479777 0.000000 14 H 2.596617 3.683971 3.056363 0.000000 15 H 4.547725 5.405159 3.516184 2.586334 0.000000 16 H 5.044795 5.206464 3.485931 2.573954 1.760043 17 H 4.947935 4.722799 2.424782 3.112342 1.774782 16 17 16 H 0.000000 17 H 1.776621 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7301816 0.9096734 0.8483518 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.7785616248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.007941 0.003831 0.002671 Rot= 0.999995 -0.000885 0.000126 -0.002983 Ang= -0.36 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) = -309.826243989 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143565 -0.000322833 -0.000116776 2 6 -0.000906139 -0.001568733 0.000651146 3 6 0.001419554 0.006977650 -0.001458832 4 6 0.000790596 -0.007270090 0.001335049 5 6 -0.000770871 0.001758817 -0.000500975 6 6 -0.000106846 0.000330015 0.000006280 7 8 0.000067141 -0.000054696 0.000104881 8 1 -0.000013607 0.000028415 0.000004687 9 1 0.000004309 0.000018414 -0.000128319 10 1 -0.000041413 -0.000007280 0.000009274 11 1 -0.000028853 0.000319118 -0.000193279 12 1 -0.000050315 0.001478743 -0.000344975 13 1 -0.000198791 -0.001389729 0.000391332 14 1 -0.000060893 -0.000322088 0.000180289 15 1 0.000069280 0.000036321 -0.000067330 16 1 0.000020029 -0.000039224 0.000126154 17 1 -0.000049618 0.000027180 0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.007270090 RMS 0.001538895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002858429 RMS 0.000569301 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 7 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00229 0.00263 0.01040 0.01374 0.01697 Eigenvalues --- 0.01992 0.02525 0.02988 0.03137 0.06583 Eigenvalues --- 0.07211 0.07259 0.07414 0.11186 0.12344 Eigenvalues --- 0.13936 0.15553 0.15947 0.15995 0.16209 Eigenvalues --- 0.16250 0.17076 0.17659 0.19527 0.20164 Eigenvalues --- 0.22017 0.22264 0.24245 0.32506 0.32856 Eigenvalues --- 0.33225 0.33449 0.33801 0.34145 0.34257 Eigenvalues --- 0.34632 0.34838 0.34940 0.35683 0.38905 Eigenvalues --- 0.42290 0.53698 0.56954 0.620391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.50311304D-04 EMin= 2.29295425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02440077 RMS(Int)= 0.00030225 Iteration 2 RMS(Cart)= 0.00064427 RMS(Int)= 0.00008047 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008047 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000499 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000531 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83455 0.00010 0.00000 0.00052 0.00052 2.83507 R2 2.07693 -0.00006 0.00000 -0.00025 -0.00025 2.07668 R3 2.07640 -0.00010 0.00000 -0.00032 -0.00032 2.07608 R4 2.07007 -0.00005 0.00000 -0.00019 -0.00019 2.06988 R5 2.53558 -0.00023 0.00000 -0.00097 -0.00097 2.53462 R6 2.06108 -0.00002 0.00000 -0.00021 -0.00021 2.06087 R7 2.77440 -0.00018 0.00000 0.00149 0.00149 2.77590 R8 2.06312 0.00015 0.00000 0.00057 0.00057 2.06369 R9 2.53405 -0.00019 0.00000 -0.00099 -0.00099 2.53306 R10 2.06346 0.00019 0.00000 0.00063 0.00063 2.06409 R11 2.83060 0.00003 0.00000 0.00039 0.00039 2.83099 R12 2.05850 -0.00001 0.00000 -0.00015 -0.00015 2.05835 R13 2.70191 -0.00002 0.00000 -0.00034 -0.00034 2.70157 R14 2.08722 -0.00007 0.00000 -0.00022 -0.00022 2.08700 R15 2.08271 -0.00004 0.00000 -0.00014 -0.00014 2.08256 R16 1.83228 0.00000 0.00000 -0.00003 -0.00003 1.83225 A1 1.94050 0.00016 0.00000 0.00019 0.00019 1.94069 A2 1.94251 -0.00017 0.00000 -0.00043 -0.00043 1.94208 A3 1.94862 0.00003 0.00000 0.00008 0.00008 1.94870 A4 1.85727 0.00001 0.00000 0.00024 0.00024 1.85751 A5 1.88402 -0.00005 0.00000 -0.00002 -0.00002 1.88400 A6 1.88722 0.00003 0.00000 -0.00004 -0.00004 1.88718 A7 2.18101 0.00008 0.00000 0.00100 0.00099 2.18201 A8 2.03122 0.00012 0.00000 0.00159 0.00159 2.03280 A9 2.07092 -0.00021 0.00000 -0.00255 -0.00255 2.06836 A10 2.19063 -0.00054 0.00000 -0.00515 -0.00541 2.18522 A11 2.06255 0.00078 0.00000 0.00699 0.00673 2.06928 A12 2.02504 -0.00006 0.00000 0.00210 0.00183 2.02688 A13 2.19829 -0.00058 0.00000 -0.00545 -0.00572 2.19257 A14 2.02150 -0.00000 0.00000 0.00251 0.00223 2.02373 A15 2.05927 0.00075 0.00000 0.00664 0.00636 2.06563 A16 2.16839 0.00008 0.00000 0.00116 0.00115 2.16955 A17 2.09821 -0.00022 0.00000 -0.00287 -0.00288 2.09533 A18 2.01646 0.00014 0.00000 0.00178 0.00178 2.01824 A19 1.89348 0.00023 0.00000 0.00008 0.00008 1.89356 A20 1.91052 -0.00018 0.00000 -0.00050 -0.00050 1.91002 A21 1.92025 -0.00002 0.00000 -0.00007 -0.00007 1.92018 A22 1.92152 -0.00001 0.00000 0.00036 0.00036 1.92188 A23 1.94581 -0.00008 0.00000 0.00007 0.00007 1.94587 A24 1.87218 0.00004 0.00000 0.00005 0.00005 1.87224 A25 1.87589 0.00005 0.00000 0.00018 0.00018 1.87607 D1 2.09674 -0.00009 0.00000 -0.00270 -0.00270 2.09404 D2 -1.05460 0.00012 0.00000 0.00196 0.00196 -1.05264 D3 -2.11917 -0.00009 0.00000 -0.00255 -0.00255 -2.12172 D4 1.01268 0.00013 0.00000 0.00210 0.00211 1.01478 D5 -0.00847 -0.00014 0.00000 -0.00286 -0.00286 -0.01133 D6 3.12337 0.00007 0.00000 0.00180 0.00180 3.12517 D7 3.11815 0.00108 0.00000 0.02334 0.02338 3.14152 D8 0.08799 -0.00094 0.00000 -0.02088 -0.02093 0.06707 D9 -0.01349 0.00086 0.00000 0.01856 0.01861 0.00512 D10 -3.04365 -0.00116 0.00000 -0.02565 -0.02569 -3.06934 D11 0.75398 -0.00286 0.00000 0.00000 0.00000 0.75398 D12 -2.48755 -0.00077 0.00000 0.04517 0.04515 -2.44240 D13 -2.49692 -0.00083 0.00000 0.04366 0.04364 -2.45329 D14 0.54473 0.00126 0.00000 0.08883 0.08878 0.63351 D15 3.10289 0.00111 0.00000 0.02463 0.02467 3.12756 D16 -0.02083 0.00090 0.00000 0.02003 0.02007 -0.00076 D17 0.06318 -0.00098 0.00000 -0.02119 -0.02123 0.04195 D18 -3.06054 -0.00119 0.00000 -0.02579 -0.02583 -3.08637 D19 2.18367 -0.00009 0.00000 -0.00248 -0.00248 2.18119 D20 -2.00233 -0.00006 0.00000 -0.00229 -0.00229 -2.00463 D21 0.05084 -0.00013 0.00000 -0.00257 -0.00257 0.04827 D22 -0.97504 0.00011 0.00000 0.00189 0.00189 -0.97315 D23 1.12215 0.00014 0.00000 0.00207 0.00208 1.12422 D24 -3.10787 0.00007 0.00000 0.00180 0.00180 -3.10607 D25 2.95609 -0.00005 0.00000 0.00324 0.00324 2.95933 D26 0.86577 0.00003 0.00000 0.00359 0.00359 0.86936 D27 -1.20992 0.00004 0.00000 0.00325 0.00325 -1.20667 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.067356 0.001800 NO RMS Displacement 0.024798 0.001200 NO Predicted change in Energy=-1.274438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023552 -0.008470 -0.000087 2 6 0 0.035242 0.184746 1.486513 3 6 0 1.058905 -0.184152 2.270740 4 6 0 1.120779 0.003091 3.726385 5 6 0 0.118580 -0.226485 4.586424 6 6 0 0.219731 -0.041601 6.069622 7 8 0 -0.823392 0.841617 6.488672 8 1 0 -0.851046 0.820907 7.457642 9 1 0 0.112703 -1.020252 6.570093 10 1 0 1.213932 0.353880 6.333560 11 1 0 -0.843465 -0.582791 4.220448 12 1 0 2.089173 0.309408 4.128172 13 1 0 1.950694 -0.605129 1.801614 14 1 0 -0.826555 0.667754 1.948401 15 1 0 -0.879155 -0.636225 -0.285594 16 1 0 -0.153401 0.949646 -0.521729 17 1 0 0.886244 -0.483939 -0.382132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500257 0.000000 3 C 2.521753 1.341262 0.000000 4 C 3.898233 2.495679 1.468941 0.000000 5 C 4.593889 3.128179 2.499679 1.340439 0.000000 6 C 6.074673 4.592402 3.893075 2.510905 1.498095 7 O 6.592904 5.117648 4.731405 3.480396 2.376278 8 H 7.549195 6.069974 5.618007 4.298744 3.206415 9 H 6.649026 5.225018 4.480937 3.185927 2.136597 10 H 6.463571 4.991170 4.101221 2.632317 2.142219 11 H 4.337629 2.972480 2.753050 2.108462 1.089230 12 H 4.648352 3.348511 2.180620 1.092268 2.092943 13 H 2.738572 2.095745 1.092058 2.182529 3.354875 14 H 2.213301 1.090565 2.093945 2.719395 2.941446 15 H 1.098930 2.156497 3.239643 4.528182 4.989982 16 H 1.098616 2.157243 3.248549 4.534972 5.248856 17 H 1.095335 2.159439 2.675335 4.143925 5.034098 6 7 8 9 10 6 C 0.000000 7 O 1.429608 0.000000 8 H 1.953736 0.969586 0.000000 9 H 1.104394 2.085535 2.259739 0.000000 10 H 1.102045 2.100627 2.397042 1.776764 0.000000 11 H 2.200617 2.678466 3.528434 2.574191 3.094426 12 H 2.717949 3.786587 4.471229 3.411365 2.373134 13 H 4.640010 5.635347 6.471011 5.127274 4.690528 14 H 4.310726 4.543599 5.511424 5.009152 4.846826 15 H 6.476873 6.933816 7.879195 6.937702 7.012454 16 H 6.675905 7.043173 8.010846 7.365138 7.015663 17 H 6.501156 7.203326 8.135285 7.015657 6.775680 11 12 13 14 15 11 H 0.000000 12 H 3.066740 0.000000 13 H 3.695752 2.503683 0.000000 14 H 2.593520 3.658043 3.058577 0.000000 15 H 4.506500 5.402454 3.516454 2.587249 0.000000 16 H 5.031183 5.201982 3.498923 2.575684 1.759961 17 H 4.917866 4.734900 2.432383 3.113111 1.774583 16 17 16 H 0.000000 17 H 1.776376 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5387398 0.9170995 0.8532503 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.9740606577 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.013249 0.002888 -0.005080 Rot= 0.999999 -0.000511 0.000682 -0.001335 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) = -309.826371181 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010801 0.000020603 -0.000001543 2 6 -0.000715703 -0.001668530 0.000278975 3 6 0.000821312 0.003477478 -0.000582172 4 6 0.000438337 -0.003539602 0.000526757 5 6 -0.000528572 0.001728650 -0.000245544 6 6 0.000008442 -0.000020795 0.000009947 7 8 0.000007003 0.000001371 -0.000007901 8 1 0.000001766 -0.000007223 -0.000002584 9 1 0.000000741 0.000001792 0.000002502 10 1 -0.000004531 0.000002609 0.000001187 11 1 -0.000013907 0.000034677 -0.000000293 12 1 -0.000005374 0.000050326 -0.000002833 13 1 -0.000012295 -0.000059557 0.000007361 14 1 -0.000016902 -0.000034408 0.000010694 15 1 0.000002086 0.000006361 0.000014372 16 1 0.000004073 0.000003167 -0.000008589 17 1 0.000002723 0.000003078 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539602 RMS 0.000802175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877876 RMS 0.000324309 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 7 out of 51 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-04 DEPred=-1.27D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8215D-01 Trust test= 9.98D-01 RLast= 1.27D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00263 0.01041 0.01374 0.01694 Eigenvalues --- 0.01986 0.02522 0.02985 0.03138 0.06583 Eigenvalues --- 0.07214 0.07258 0.07416 0.11185 0.12348 Eigenvalues --- 0.13936 0.15578 0.15952 0.16007 0.16218 Eigenvalues --- 0.16283 0.17080 0.17659 0.19514 0.20151 Eigenvalues --- 0.22016 0.22263 0.24247 0.32507 0.32856 Eigenvalues --- 0.33225 0.33449 0.33801 0.34145 0.34257 Eigenvalues --- 0.34632 0.34837 0.34940 0.35681 0.38928 Eigenvalues --- 0.42290 0.53698 0.56949 0.620251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.92012093D-07 EMin= 2.29270675D-03 Quartic linear search produced a step of 0.01533. Iteration 1 RMS(Cart)= 0.00059838 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83507 -0.00001 0.00001 -0.00002 -0.00001 2.83506 R2 2.07668 -0.00001 -0.00000 -0.00002 -0.00002 2.07665 R3 2.07608 0.00001 -0.00000 0.00002 0.00001 2.07609 R4 2.06988 0.00000 -0.00000 0.00000 0.00000 2.06988 R5 2.53462 -0.00009 -0.00001 -0.00015 -0.00017 2.53445 R6 2.06087 0.00000 -0.00000 0.00001 0.00000 2.06087 R7 2.77590 0.00005 0.00002 0.00022 0.00024 2.77614 R8 2.06369 0.00001 0.00001 0.00000 0.00001 2.06370 R9 2.53306 -0.00006 -0.00002 -0.00011 -0.00012 2.53294 R10 2.06409 0.00001 0.00001 0.00000 0.00001 2.06410 R11 2.83099 0.00000 0.00001 0.00000 0.00001 2.83100 R12 2.05835 0.00000 -0.00000 0.00001 0.00000 2.05835 R13 2.70157 -0.00001 -0.00001 -0.00004 -0.00004 2.70152 R14 2.08700 -0.00000 -0.00000 0.00000 0.00000 2.08700 R15 2.08256 -0.00000 -0.00000 0.00000 -0.00000 2.08256 R16 1.83225 -0.00000 -0.00000 -0.00000 -0.00000 1.83225 A1 1.94069 -0.00002 0.00000 -0.00005 -0.00005 1.94065 A2 1.94208 0.00001 -0.00001 0.00001 0.00000 1.94208 A3 1.94870 0.00000 0.00000 -0.00001 -0.00001 1.94869 A4 1.85751 0.00000 0.00000 0.00003 0.00003 1.85755 A5 1.88400 0.00001 -0.00000 0.00008 0.00008 1.88408 A6 1.88718 -0.00001 -0.00000 -0.00005 -0.00005 1.88713 A7 2.18201 -0.00000 0.00002 -0.00001 0.00000 2.18201 A8 2.03280 0.00001 0.00002 -0.00000 0.00002 2.03283 A9 2.06836 -0.00000 -0.00004 0.00002 -0.00002 2.06834 A10 2.18522 0.00002 -0.00008 0.00012 0.00003 2.18525 A11 2.06928 0.00006 0.00010 -0.00001 0.00008 2.06937 A12 2.02688 -0.00002 0.00003 -0.00010 -0.00007 2.02681 A13 2.19257 0.00001 -0.00009 0.00008 -0.00001 2.19256 A14 2.02373 -0.00001 0.00003 -0.00006 -0.00003 2.02371 A15 2.06563 0.00005 0.00010 -0.00002 0.00007 2.06570 A16 2.16955 -0.00001 0.00002 -0.00004 -0.00002 2.16953 A17 2.09533 0.00001 -0.00004 0.00012 0.00008 2.09541 A18 2.01824 -0.00000 0.00003 -0.00008 -0.00005 2.01818 A19 1.89356 -0.00001 0.00000 -0.00001 -0.00001 1.89355 A20 1.91002 0.00000 -0.00001 -0.00002 -0.00003 1.90999 A21 1.92018 0.00001 -0.00000 0.00004 0.00004 1.92021 A22 1.92188 0.00000 0.00001 -0.00000 0.00000 1.92189 A23 1.94587 -0.00000 0.00000 0.00001 0.00001 1.94588 A24 1.87224 -0.00000 0.00000 -0.00001 -0.00001 1.87223 A25 1.87607 -0.00001 0.00000 -0.00003 -0.00003 1.87604 D1 2.09404 0.00000 -0.00004 0.00058 0.00053 2.09458 D2 -1.05264 0.00000 0.00003 0.00045 0.00048 -1.05216 D3 -2.12172 0.00000 -0.00004 0.00058 0.00055 -2.12117 D4 1.01478 0.00000 0.00003 0.00045 0.00049 1.01527 D5 -0.01133 0.00000 -0.00004 0.00052 0.00047 -0.01086 D6 3.12517 0.00000 0.00003 0.00039 0.00042 3.12559 D7 3.14152 0.00045 0.00036 -0.00105 -0.00069 3.14083 D8 0.06707 -0.00051 -0.00032 -0.00118 -0.00151 0.06556 D9 0.00512 0.00045 0.00029 -0.00092 -0.00063 0.00448 D10 -3.06934 -0.00051 -0.00039 -0.00105 -0.00145 -3.07079 D11 0.75398 -0.00188 0.00000 0.00000 -0.00000 0.75398 D12 -2.44240 -0.00094 0.00069 -0.00006 0.00063 -2.44177 D13 -2.45329 -0.00094 0.00067 0.00013 0.00080 -2.45248 D14 0.63351 -0.00000 0.00136 0.00007 0.00143 0.63495 D15 3.12756 0.00045 0.00038 -0.00096 -0.00059 3.12697 D16 -0.00076 0.00045 0.00031 -0.00102 -0.00071 -0.00147 D17 0.04195 -0.00050 -0.00033 -0.00090 -0.00123 0.04072 D18 -3.08637 -0.00051 -0.00040 -0.00095 -0.00135 -3.08772 D19 2.18119 -0.00000 -0.00004 0.00076 0.00072 2.18191 D20 -2.00463 -0.00000 -0.00004 0.00074 0.00070 -2.00392 D21 0.04827 0.00000 -0.00004 0.00073 0.00069 0.04896 D22 -0.97315 0.00000 0.00003 0.00081 0.00084 -0.97231 D23 1.12422 0.00000 0.00003 0.00079 0.00082 1.12504 D24 -3.10607 0.00000 0.00003 0.00078 0.00081 -3.10526 D25 2.95933 -0.00000 0.00005 0.00022 0.00027 2.95960 D26 0.86936 -0.00000 0.00006 0.00025 0.00031 0.86967 D27 -1.20667 -0.00000 0.00005 0.00026 0.00031 -1.20635 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.797621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023315 -0.008424 -0.000264 2 6 0 0.035111 0.184387 1.486398 3 6 0 1.058682 -0.184334 2.270674 4 6 0 1.120592 0.003257 3.726402 5 6 0 0.118435 -0.226075 4.586454 6 6 0 0.219847 -0.041539 6.069682 7 8 0 -0.823433 0.841249 6.489162 8 1 0 -0.850696 0.820457 7.458140 9 1 0 0.113194 -1.020363 6.569897 10 1 0 1.213986 0.354141 6.333551 11 1 0 -0.843863 -0.581795 4.220567 12 1 0 2.088864 0.310222 4.128009 13 1 0 1.950201 -0.606186 1.801802 14 1 0 -0.826924 0.666996 1.948266 15 1 0 -0.878946 -0.635961 -0.286115 16 1 0 -0.152857 0.949858 -0.521690 17 1 0 0.886536 -0.483884 -0.382191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500251 0.000000 3 C 2.521670 1.341172 0.000000 4 C 3.898295 2.495736 1.469071 0.000000 5 C 4.594067 3.128222 2.499729 1.340373 0.000000 6 C 6.074905 4.592566 3.893135 2.510838 1.498100 7 O 6.593541 5.118224 4.731789 3.480561 2.376256 8 H 7.549794 6.070497 5.618286 4.298797 3.206403 9 H 6.649036 5.224891 4.480649 3.185610 2.136578 10 H 6.463712 4.991338 4.101347 2.632312 2.142249 11 H 4.337911 2.972425 2.753132 2.108452 1.089233 12 H 4.648168 3.348409 2.180723 1.092275 2.092935 13 H 2.738526 2.095723 1.092065 2.182604 3.354719 14 H 2.213312 1.090567 2.093853 2.719400 2.941312 15 H 1.098917 2.156449 3.239681 4.528470 4.990461 16 H 1.098622 2.157242 3.248309 4.534756 5.248767 17 H 1.095336 2.159430 2.675267 4.143987 5.034271 6 7 8 9 10 6 C 0.000000 7 O 1.429585 0.000000 8 H 1.953693 0.969584 0.000000 9 H 1.104394 2.085519 2.259796 0.000000 10 H 1.102044 2.100611 2.396886 1.776756 0.000000 11 H 2.200587 2.678058 3.528205 2.574423 3.094417 12 H 2.717914 3.786622 4.471144 3.411239 2.373133 13 H 4.639801 5.635554 6.471051 5.126487 4.690522 14 H 4.310895 4.544239 5.512061 5.009039 4.847052 15 H 6.477409 6.934667 7.880065 6.938084 7.012891 16 H 6.675924 7.043686 8.011330 7.364996 7.015516 17 H 6.501293 7.203851 8.135728 7.015512 6.775744 11 12 13 14 15 11 H 0.000000 12 H 3.066781 0.000000 13 H 3.695648 2.504051 0.000000 14 H 2.592897 3.657920 3.058573 0.000000 15 H 4.507144 5.402559 3.516298 2.587056 0.000000 16 H 5.031148 5.201360 3.498963 2.575861 1.759978 17 H 4.918257 4.734775 2.432317 3.113118 1.774623 16 17 16 H 0.000000 17 H 1.776348 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5423422 0.9169779 0.8531572 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.9727447721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000113 -0.000057 0.000079 Rot= 1.000000 -0.000002 -0.000004 -0.000031 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) = -309.826371365 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003138 -0.000002147 0.000001289 2 6 -0.000762162 -0.001633941 0.000240833 3 6 0.000868399 0.003419309 -0.000479134 4 6 0.000454654 -0.003508482 0.000435450 5 6 -0.000561185 0.001729010 -0.000201480 6 6 -0.000000686 -0.000003322 -0.000000562 7 8 0.000003438 0.000006583 0.000003393 8 1 -0.000003649 -0.000004002 -0.000000692 9 1 0.000001501 -0.000000344 0.000001028 10 1 -0.000000944 0.000001004 -0.000001490 11 1 -0.000000214 -0.000002629 0.000002581 12 1 0.000001736 0.000002022 -0.000002506 13 1 0.000004616 -0.000006230 0.000002638 14 1 -0.000003851 -0.000000262 -0.000000219 15 1 -0.000000310 0.000002315 -0.000000020 16 1 0.000001824 0.000001124 -0.000001140 17 1 -0.000000028 -0.000000007 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508482 RMS 0.000792552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860455 RMS 0.000320786 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 7 out of 51 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= -1.84D-07 DEPred=-1.80D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.23D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00264 0.01030 0.01335 0.01698 Eigenvalues --- 0.02007 0.02520 0.02985 0.03117 0.06581 Eigenvalues --- 0.07220 0.07262 0.07415 0.11179 0.12335 Eigenvalues --- 0.13935 0.15596 0.15960 0.16008 0.16210 Eigenvalues --- 0.16314 0.17066 0.17659 0.19582 0.20240 Eigenvalues --- 0.22012 0.22292 0.24327 0.32510 0.32852 Eigenvalues --- 0.33225 0.33449 0.33800 0.34136 0.34255 Eigenvalues --- 0.34626 0.34837 0.34939 0.35590 0.38782 Eigenvalues --- 0.42311 0.53698 0.56947 0.619561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.04052164D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05304 -0.05304 Iteration 1 RMS(Cart)= 0.00013517 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 -0.00000 -0.00000 -0.00000 -0.00000 2.83506 R2 2.07665 -0.00000 -0.00000 -0.00000 -0.00000 2.07665 R3 2.07609 0.00000 0.00000 0.00000 0.00000 2.07610 R4 2.06988 0.00000 0.00000 0.00000 0.00000 2.06988 R5 2.53445 -0.00000 -0.00001 -0.00000 -0.00001 2.53444 R6 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 R7 2.77614 0.00000 0.00001 -0.00001 0.00000 2.77615 R8 2.06370 0.00001 0.00000 0.00001 0.00002 2.06372 R9 2.53294 -0.00000 -0.00001 -0.00000 -0.00001 2.53293 R10 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R11 2.83100 0.00000 0.00000 0.00000 0.00000 2.83100 R12 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R13 2.70152 0.00000 -0.00000 0.00001 0.00001 2.70153 R14 2.08700 0.00000 0.00000 0.00000 0.00000 2.08700 R15 2.08256 -0.00000 -0.00000 -0.00000 -0.00000 2.08256 R16 1.83225 -0.00000 -0.00000 -0.00000 -0.00000 1.83225 A1 1.94065 0.00000 -0.00000 0.00001 0.00001 1.94065 A2 1.94208 0.00000 0.00000 -0.00000 -0.00000 1.94207 A3 1.94869 -0.00000 -0.00000 0.00000 -0.00000 1.94869 A4 1.85755 -0.00000 0.00000 -0.00000 -0.00000 1.85755 A5 1.88408 0.00000 0.00000 0.00000 0.00001 1.88409 A6 1.88713 -0.00000 -0.00000 -0.00001 -0.00001 1.88712 A7 2.18201 0.00000 0.00000 0.00001 0.00001 2.18202 A8 2.03283 -0.00000 0.00000 -0.00002 -0.00001 2.03281 A9 2.06834 0.00000 -0.00000 0.00001 0.00001 2.06835 A10 2.18525 0.00003 0.00000 0.00006 0.00006 2.18531 A11 2.06937 0.00005 0.00000 0.00000 0.00001 2.06938 A12 2.02681 -0.00003 -0.00000 -0.00005 -0.00006 2.02675 A13 2.19256 0.00002 -0.00000 0.00005 0.00005 2.19260 A14 2.02371 -0.00002 -0.00000 -0.00004 -0.00004 2.02366 A15 2.06570 0.00004 0.00000 -0.00000 -0.00000 2.06570 A16 2.16953 -0.00000 -0.00000 -0.00001 -0.00001 2.16952 A17 2.09541 0.00000 0.00000 0.00002 0.00002 2.09543 A18 2.01818 -0.00000 -0.00000 -0.00001 -0.00001 2.01817 A19 1.89355 0.00000 -0.00000 0.00002 0.00002 1.89357 A20 1.90999 -0.00000 -0.00000 -0.00000 -0.00000 1.90998 A21 1.92021 -0.00000 0.00000 -0.00001 -0.00000 1.92021 A22 1.92189 -0.00000 0.00000 0.00000 0.00001 1.92189 A23 1.94588 -0.00000 0.00000 -0.00001 -0.00001 1.94587 A24 1.87223 0.00000 -0.00000 -0.00000 -0.00000 1.87223 A25 1.87604 0.00000 -0.00000 0.00000 0.00000 1.87604 D1 2.09458 0.00000 0.00003 0.00014 0.00017 2.09475 D2 -1.05216 0.00000 0.00003 0.00012 0.00015 -1.05201 D3 -2.12117 0.00000 0.00003 0.00014 0.00017 -2.12100 D4 1.01527 0.00000 0.00003 0.00012 0.00015 1.01542 D5 -0.01086 0.00000 0.00003 0.00013 0.00016 -0.01070 D6 3.12559 0.00000 0.00002 0.00011 0.00013 3.12572 D7 3.14083 0.00047 -0.00004 0.00008 0.00004 3.14087 D8 0.06556 -0.00047 -0.00008 -0.00003 -0.00011 0.06545 D9 0.00448 0.00047 -0.00003 0.00010 0.00006 0.00455 D10 -3.07079 -0.00047 -0.00008 -0.00002 -0.00009 -3.07088 D11 0.75398 -0.00186 -0.00000 0.00000 -0.00000 0.75398 D12 -2.44177 -0.00094 0.00003 0.00000 0.00004 -2.44173 D13 -2.45248 -0.00094 0.00004 0.00011 0.00015 -2.45233 D14 0.63495 -0.00002 0.00008 0.00011 0.00019 0.63514 D15 3.12697 0.00047 -0.00003 -0.00002 -0.00006 3.12692 D16 -0.00147 0.00047 -0.00004 0.00006 0.00002 -0.00145 D17 0.04072 -0.00047 -0.00007 -0.00003 -0.00009 0.04063 D18 -3.08772 -0.00047 -0.00007 0.00005 -0.00002 -3.08773 D19 2.18191 0.00000 0.00004 -0.00003 0.00001 2.18192 D20 -2.00392 0.00000 0.00004 -0.00001 0.00003 -2.00390 D21 0.04896 0.00000 0.00004 -0.00002 0.00002 0.04898 D22 -0.97231 -0.00000 0.00004 -0.00011 -0.00006 -0.97237 D23 1.12504 -0.00000 0.00004 -0.00009 -0.00005 1.12500 D24 -3.10526 -0.00000 0.00004 -0.00010 -0.00005 -3.10531 D25 2.95960 -0.00000 0.00001 -0.00029 -0.00028 2.95933 D26 0.86967 -0.00000 0.00002 -0.00030 -0.00028 0.86939 D27 -1.20635 -0.00000 0.00002 -0.00029 -0.00028 -1.20663 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-8.247034D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3412 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4691 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3404 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0923 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4981 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.102 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.191 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2729 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6518 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4296 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9497 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0199 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4724 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5071 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.2058 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.5661 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.1274 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.6243 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.9498 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.3561 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.3047 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.058 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6334 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4924 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4342 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0202 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1161 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.4908 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2707 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.489 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.0104 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.2846 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.5343 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.1707 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.622 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.083 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9564 -DE/DX = 0.0005 ! ! D8 D(1,2,3,13) 3.7564 -DE/DX = -0.0005 ! ! D9 D(14,2,3,4) 0.2569 -DE/DX = 0.0005 ! ! D10 D(14,2,3,13) -175.9431 -DE/DX = -0.0005 ! ! D11 D(2,3,4,5) 43.2001 -DE/DX = -0.0019 ! ! D12 D(2,3,4,12) -139.9032 -DE/DX = -0.0009 ! ! D13 D(13,3,4,5) -140.517 -DE/DX = -0.0009 ! ! D14 D(13,3,4,12) 36.3797 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.1623 -DE/DX = 0.0005 ! ! D16 D(3,4,5,11) -0.0841 -DE/DX = 0.0005 ! ! D17 D(12,4,5,6) 2.3332 -DE/DX = -0.0005 ! ! D18 D(12,4,5,11) -176.9132 -DE/DX = -0.0005 ! ! D19 D(4,5,6,7) 125.0141 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.8163 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 2.8054 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.7093 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.4602 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -177.9181 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5727 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.8285 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02110373 RMS(Int)= 0.01083253 Iteration 2 RMS(Cart)= 0.00048626 RMS(Int)= 0.01082972 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.01082972 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082972 Iteration 1 RMS(Cart)= 0.01078562 RMS(Int)= 0.00546563 Iteration 2 RMS(Cart)= 0.00547870 RMS(Int)= 0.00610997 Iteration 3 RMS(Cart)= 0.00277241 RMS(Int)= 0.00683838 Iteration 4 RMS(Cart)= 0.00140019 RMS(Int)= 0.00727745 Iteration 5 RMS(Cart)= 0.00070645 RMS(Int)= 0.00751348 Iteration 6 RMS(Cart)= 0.00035625 RMS(Int)= 0.00763580 Iteration 7 RMS(Cart)= 0.00017961 RMS(Int)= 0.00769825 Iteration 8 RMS(Cart)= 0.00009054 RMS(Int)= 0.00772993 Iteration 9 RMS(Cart)= 0.00004564 RMS(Int)= 0.00774595 Iteration 10 RMS(Cart)= 0.00002300 RMS(Int)= 0.00775403 Iteration 11 RMS(Cart)= 0.00001159 RMS(Int)= 0.00775811 Iteration 12 RMS(Cart)= 0.00000584 RMS(Int)= 0.00776017 Iteration 13 RMS(Cart)= 0.00000295 RMS(Int)= 0.00776120 Iteration 14 RMS(Cart)= 0.00000148 RMS(Int)= 0.00776173 Iteration 15 RMS(Cart)= 0.00000075 RMS(Int)= 0.00776199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012225 -0.007845 -0.014694 2 6 0 0.033552 0.199247 1.470500 3 6 0 1.027562 -0.207313 2.273995 4 6 0 1.092998 0.028004 3.722690 5 6 0 0.113965 -0.234630 4.599771 6 6 0 0.231038 -0.036386 6.080088 7 8 0 -0.839503 0.807747 6.510557 8 1 0 -0.851062 0.792146 7.479958 9 1 0 0.170615 -1.015349 6.587879 10 1 0 1.212937 0.399662 6.325876 11 1 0 -0.839255 -0.630230 4.251248 12 1 0 2.062119 0.346149 4.113432 13 1 0 1.915937 -0.647397 1.815980 14 1 0 -0.811867 0.726542 1.914113 15 1 0 -0.891972 -0.598352 -0.306458 16 1 0 -0.089483 0.949413 -0.548457 17 1 0 0.880060 -0.529402 -0.377734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500261 0.000000 3 C 2.521714 1.341250 0.000000 4 C 3.897542 2.494817 1.469139 0.000000 5 C 4.621757 3.160230 2.498927 1.340431 0.000000 6 C 6.099701 4.619830 3.892301 2.510867 1.498114 7 O 6.627856 5.151182 4.739697 3.480627 2.376290 8 H 7.583761 6.103086 5.624073 4.298878 3.206404 9 H 6.681501 5.261330 4.471786 3.185700 2.136657 10 H 6.470696 5.000579 4.101283 2.632318 2.142313 11 H 4.389715 3.030245 2.751980 2.108613 1.089309 12 H 4.633534 3.334929 2.181778 1.092287 2.090247 13 H 2.734630 2.092734 1.092090 2.183789 3.341702 14 H 2.213378 1.090672 2.094063 2.717981 2.998963 15 H 1.098991 2.156465 3.239794 4.535026 5.021483 16 H 1.098733 2.157330 3.248391 4.526582 5.286549 17 H 1.095442 2.159508 2.675288 4.143612 5.044735 6 7 8 9 10 6 C 0.000000 7 O 1.429657 0.000000 8 H 1.953725 0.969596 0.000000 9 H 1.104478 2.085664 2.259794 0.000000 10 H 1.102123 2.100750 2.397090 1.776890 0.000000 11 H 2.200644 2.678106 3.528152 2.574489 3.094552 12 H 2.714208 3.791924 4.474264 3.399169 2.370418 13 H 4.625455 5.634620 6.466004 5.094365 4.682916 14 H 4.361773 4.597245 5.566370 5.083655 4.865217 15 H 6.508835 6.960716 7.909706 6.988194 7.029547 16 H 6.709109 7.100160 8.065989 7.406431 7.018189 17 H 6.509053 7.224501 8.153932 7.018491 6.775866 11 12 13 14 15 11 H 0.000000 12 H 3.064356 0.000000 13 H 3.677215 2.507346 0.000000 14 H 2.702551 3.638887 3.055855 0.000000 15 H 4.558123 5.399460 3.520157 2.587025 0.000000 16 H 5.108287 5.169770 3.487416 2.575997 1.760150 17 H 4.938997 4.725931 2.428857 3.113290 1.774805 16 17 16 H 0.000000 17 H 1.776528 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7313820 0.9081342 0.8472310 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6898586861 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.010486 0.004617 0.003709 Rot= 0.999995 -0.000946 -0.000006 -0.002922 Ang= -0.35 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) = -309.825650652 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170351 -0.000290994 -0.000102385 2 6 -0.001380196 -0.002293522 0.000782252 3 6 0.002066103 0.008517719 -0.002125705 4 6 0.001212772 -0.008892715 0.001961047 5 6 -0.001133614 0.002556815 -0.000597272 6 6 -0.000130771 0.000287167 -0.000009575 7 8 0.000075653 -0.000045619 0.000107182 8 1 -0.000017013 0.000023273 0.000001980 9 1 0.000004972 0.000017493 -0.000123619 10 1 -0.000040100 -0.000007118 0.000004907 11 1 -0.000071350 0.000366803 -0.000131933 12 1 -0.000097396 0.001513719 -0.000427748 13 1 -0.000251725 -0.001418547 0.000484939 14 1 -0.000114990 -0.000362419 0.000116727 15 1 0.000072199 0.000034490 -0.000066586 16 1 0.000019421 -0.000037182 0.000121939 17 1 -0.000043613 0.000030637 0.000003851 ------------------------------------------------------------------- Cartesian Forces: Max 0.008892715 RMS 0.001915333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003821626 RMS 0.000709529 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 8 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.01030 0.01339 0.01700 Eigenvalues --- 0.02005 0.02524 0.02990 0.03118 0.06581 Eigenvalues --- 0.07220 0.07262 0.07415 0.11178 0.12327 Eigenvalues --- 0.13935 0.15554 0.15954 0.15994 0.16193 Eigenvalues --- 0.16290 0.17066 0.17659 0.19591 0.20246 Eigenvalues --- 0.22013 0.22293 0.24328 0.32511 0.32852 Eigenvalues --- 0.33225 0.33449 0.33800 0.34136 0.34255 Eigenvalues --- 0.34626 0.34837 0.34939 0.35590 0.38780 Eigenvalues --- 0.42311 0.53698 0.56947 0.619541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.47789198D-04 EMin= 2.29823880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02072106 RMS(Int)= 0.00029130 Iteration 2 RMS(Cart)= 0.00055439 RMS(Int)= 0.00008281 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008281 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000670 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000713 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83508 0.00008 0.00000 0.00048 0.00048 2.83556 R2 2.07679 -0.00006 0.00000 -0.00031 -0.00031 2.07648 R3 2.07630 -0.00009 0.00000 -0.00025 -0.00025 2.07605 R4 2.07009 -0.00005 0.00000 -0.00017 -0.00017 2.06992 R5 2.53460 -0.00020 0.00000 -0.00126 -0.00126 2.53333 R6 2.06107 -0.00004 0.00000 -0.00013 -0.00013 2.06094 R7 2.77627 0.00010 0.00000 0.00229 0.00229 2.77856 R8 2.06375 0.00016 0.00000 0.00078 0.00078 2.06453 R9 2.53305 -0.00016 0.00000 -0.00116 -0.00116 2.53188 R10 2.06412 0.00020 0.00000 0.00072 0.00072 2.06485 R11 2.83103 0.00001 0.00000 0.00042 0.00042 2.83145 R12 2.05850 -0.00003 0.00000 -0.00014 -0.00014 2.05836 R13 2.70166 -0.00002 0.00000 -0.00029 -0.00029 2.70137 R14 2.08716 -0.00007 0.00000 -0.00018 -0.00018 2.08698 R15 2.08271 -0.00004 0.00000 -0.00017 -0.00017 2.08254 R16 1.83227 0.00000 0.00000 -0.00006 -0.00006 1.83221 A1 1.94058 0.00016 0.00000 0.00042 0.00042 1.94100 A2 1.94207 -0.00016 0.00000 -0.00063 -0.00063 1.94144 A3 1.94867 0.00002 0.00000 0.00006 0.00006 1.94874 A4 1.85758 0.00001 0.00000 0.00023 0.00023 1.85781 A5 1.88413 -0.00005 0.00000 0.00021 0.00021 1.88435 A6 1.88713 0.00003 0.00000 -0.00029 -0.00029 1.88684 A7 2.18196 0.00005 0.00000 0.00085 0.00084 2.18280 A8 2.03279 0.00007 0.00000 0.00097 0.00097 2.03376 A9 2.06843 -0.00012 0.00000 -0.00180 -0.00180 2.06663 A10 2.18363 -0.00017 0.00000 -0.00236 -0.00263 2.18100 A11 2.06436 0.00075 0.00000 0.00689 0.00662 2.07098 A12 2.02848 -0.00032 0.00000 0.00017 -0.00011 2.02837 A13 2.19113 -0.00022 0.00000 -0.00284 -0.00311 2.18802 A14 2.02519 -0.00025 0.00000 0.00081 0.00054 2.02573 A15 2.06125 0.00071 0.00000 0.00631 0.00604 2.06729 A16 2.16947 0.00005 0.00000 0.00075 0.00074 2.17022 A17 2.09548 -0.00013 0.00000 -0.00164 -0.00164 2.09384 A18 2.01816 0.00009 0.00000 0.00094 0.00094 2.01909 A19 1.89351 0.00024 0.00000 0.00033 0.00033 1.89384 A20 1.90999 -0.00017 0.00000 -0.00060 -0.00060 1.90939 A21 1.92020 -0.00002 0.00000 -0.00007 -0.00007 1.92014 A22 1.92191 -0.00001 0.00000 0.00041 0.00041 1.92233 A23 1.94590 -0.00008 0.00000 -0.00009 -0.00009 1.94581 A24 1.87223 0.00004 0.00000 -0.00000 -0.00000 1.87223 A25 1.87598 0.00005 0.00000 0.00017 0.00017 1.87615 D1 2.09475 -0.00009 0.00000 -0.00018 -0.00018 2.09457 D2 -1.05202 0.00013 0.00000 0.00498 0.00498 -1.04703 D3 -2.12101 -0.00009 0.00000 -0.00002 -0.00002 -2.12103 D4 1.01542 0.00013 0.00000 0.00514 0.00514 1.02055 D5 -0.01070 -0.00015 0.00000 -0.00078 -0.00078 -0.01148 D6 3.12572 0.00007 0.00000 0.00438 0.00438 3.13010 D7 3.10929 0.00128 0.00000 0.02125 0.02131 3.13060 D8 0.09703 -0.00121 0.00000 -0.02385 -0.02391 0.07312 D9 -0.02704 0.00106 0.00000 0.01599 0.01605 -0.01098 D10 -3.03930 -0.00143 0.00000 -0.02911 -0.02917 -3.06846 D11 0.87964 -0.00382 0.00000 0.00000 0.00000 0.87965 D12 -2.37830 -0.00125 0.00000 0.04464 0.04462 -2.33368 D13 -2.38890 -0.00130 0.00000 0.04473 0.04469 -2.34421 D14 0.63635 0.00127 0.00000 0.08937 0.08930 0.72565 D15 3.09531 0.00131 0.00000 0.02080 0.02085 3.11615 D16 -0.03306 0.00110 0.00000 0.01651 0.01656 -0.01649 D17 0.07224 -0.00125 0.00000 -0.02433 -0.02439 0.04785 D18 -3.05613 -0.00147 0.00000 -0.02862 -0.02867 -3.08480 D19 2.18192 -0.00009 0.00000 -0.00047 -0.00047 2.18145 D20 -2.00390 -0.00006 0.00000 -0.00012 -0.00012 -2.00403 D21 0.04898 -0.00013 0.00000 -0.00052 -0.00052 0.04846 D22 -0.97237 0.00011 0.00000 0.00363 0.00363 -0.96874 D23 1.12499 0.00014 0.00000 0.00398 0.00398 1.12897 D24 -3.10531 0.00007 0.00000 0.00358 0.00358 -3.10173 D25 2.95932 -0.00005 0.00000 -0.00045 -0.00045 2.95887 D26 0.86939 0.00003 0.00000 -0.00016 -0.00016 0.86923 D27 -1.20667 0.00003 0.00000 -0.00037 -0.00037 -1.20704 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.066473 0.001800 NO RMS Displacement 0.021023 0.001200 NO Predicted change in Energy=-1.263166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019862 -0.005537 -0.007528 2 6 0 0.044369 0.211508 1.475816 3 6 0 1.039215 -0.203896 2.272611 4 6 0 1.106214 0.021487 3.724038 5 6 0 0.125288 -0.246363 4.596474 6 6 0 0.229606 -0.036449 6.076361 7 8 0 -0.853308 0.798145 6.493768 8 1 0 -0.871681 0.788758 7.463113 9 1 0 0.177135 -1.012737 6.589944 10 1 0 1.204627 0.412505 6.325856 11 1 0 -0.821706 -0.651987 4.242768 12 1 0 2.064334 0.376687 4.111034 13 1 0 1.909620 -0.682573 1.817833 14 1 0 -0.790176 0.750457 1.925794 15 1 0 -0.911160 -0.584540 -0.286380 16 1 0 -0.087917 0.949169 -0.546810 17 1 0 0.860817 -0.542630 -0.375948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500514 0.000000 3 C 2.521909 1.340582 0.000000 4 C 3.897866 2.493616 1.470349 0.000000 5 C 4.612581 3.155107 2.497480 1.339815 0.000000 6 C 6.089080 4.610945 3.892560 2.511021 1.498337 7 O 6.603589 5.131258 4.733275 3.480565 2.376630 8 H 7.560885 6.084414 5.619448 4.299007 3.206719 9 H 6.676818 5.260296 4.476245 3.185314 2.136338 10 H 6.464200 4.990940 4.103182 2.632876 2.142391 11 H 4.373313 3.025183 2.746876 2.107018 1.089237 12 H 4.631687 3.324442 2.183517 1.092669 2.093738 13 H 2.741025 2.096548 1.092501 2.185126 3.330910 14 H 2.214192 1.090602 2.092306 2.713186 2.994037 15 H 1.098825 2.156864 3.239952 4.529958 5.003084 16 H 1.098599 2.157003 3.247941 4.530639 5.284707 17 H 1.095352 2.159708 2.676085 4.145881 5.035251 6 7 8 9 10 6 C 0.000000 7 O 1.429503 0.000000 8 H 1.953684 0.969565 0.000000 9 H 1.104382 2.085751 2.260050 0.000000 10 H 1.102032 2.100479 2.397077 1.776738 0.000000 11 H 2.201411 2.677851 3.528296 2.576249 3.094903 12 H 2.720188 3.790473 4.475089 3.411307 2.376092 13 H 4.623309 5.629446 6.462943 5.087589 4.692385 14 H 4.345847 4.568659 5.538052 5.079256 4.842933 15 H 6.487390 6.919940 7.870333 6.975068 7.013723 16 H 6.703631 7.083669 8.049776 7.406254 7.013716 17 H 6.502841 7.206171 8.137876 7.015132 6.778249 11 12 13 14 15 11 H 0.000000 12 H 3.066716 0.000000 13 H 3.652586 2.530759 0.000000 14 H 2.708544 3.614306 3.058453 0.000000 15 H 4.530533 5.395811 3.520529 2.586613 0.000000 16 H 5.103156 5.162890 3.499182 2.578066 1.760062 17 H 4.916846 4.735674 2.435621 3.113819 1.774734 16 17 16 H 0.000000 17 H 1.776162 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5890687 0.9130427 0.8504437 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.7995199734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.010750 0.003535 -0.003730 Rot= 0.999999 -0.000513 0.000527 -0.001260 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) = -309.825777061 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034897 0.000040242 -0.000028634 2 6 -0.001353866 -0.002363288 0.000506939 3 6 0.001507912 0.004923222 -0.001011586 4 6 0.000843156 -0.005148566 0.000928622 5 6 -0.000983596 0.002524755 -0.000368767 6 6 -0.000003281 0.000022949 0.000011853 7 8 0.000012223 -0.000038057 -0.000020267 8 1 0.000005853 0.000003497 -0.000001563 9 1 -0.000006010 0.000014453 -0.000011701 10 1 0.000014652 -0.000002398 0.000001539 11 1 -0.000005003 0.000032926 -0.000023173 12 1 -0.000023390 0.000047004 -0.000009666 13 1 -0.000046650 -0.000018257 0.000023529 14 1 0.000007257 -0.000027962 -0.000015315 15 1 -0.000000069 -0.000003323 0.000018641 16 1 -0.000002737 -0.000004206 -0.000005900 17 1 -0.000001348 -0.000002990 0.000005449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148566 RMS 0.001178111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002826459 RMS 0.000487802 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 8 out of 51 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= -1.26D-04 DEPred=-1.26D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4270D+00 3.8481D-01 Trust test= 1.00D+00 RLast= 1.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.01030 0.01336 0.01697 Eigenvalues --- 0.02002 0.02519 0.02986 0.03114 0.06579 Eigenvalues --- 0.07225 0.07260 0.07416 0.11177 0.12333 Eigenvalues --- 0.13937 0.15584 0.15959 0.16011 0.16212 Eigenvalues --- 0.16327 0.17074 0.17661 0.19578 0.20231 Eigenvalues --- 0.22011 0.22289 0.24337 0.32510 0.32852 Eigenvalues --- 0.33225 0.33449 0.33800 0.34137 0.34255 Eigenvalues --- 0.34626 0.34836 0.34940 0.35593 0.38790 Eigenvalues --- 0.42312 0.53698 0.56943 0.619511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.24556489D-07 EMin= 2.29774564D-03 Quartic linear search produced a step of 0.02062. Iteration 1 RMS(Cart)= 0.00057008 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83556 0.00000 0.00001 0.00003 0.00004 2.83560 R2 2.07648 -0.00000 -0.00001 -0.00000 -0.00001 2.07647 R3 2.07605 -0.00000 -0.00001 0.00000 -0.00000 2.07605 R4 2.06992 -0.00000 -0.00000 -0.00000 -0.00001 2.06991 R5 2.53333 -0.00004 -0.00003 -0.00009 -0.00011 2.53322 R6 2.06094 -0.00003 -0.00000 -0.00007 -0.00008 2.06086 R7 2.77856 0.00010 0.00005 0.00034 0.00039 2.77894 R8 2.06453 -0.00004 0.00002 -0.00013 -0.00011 2.06442 R9 2.53188 -0.00007 -0.00002 -0.00013 -0.00016 2.53173 R10 2.06485 -0.00001 0.00001 -0.00004 -0.00002 2.06482 R11 2.83145 -0.00002 0.00001 -0.00006 -0.00005 2.83140 R12 2.05836 -0.00000 -0.00000 0.00000 0.00000 2.05836 R13 2.70137 -0.00004 -0.00001 -0.00011 -0.00011 2.70125 R14 2.08698 -0.00002 -0.00000 -0.00005 -0.00005 2.08693 R15 2.08254 0.00001 -0.00000 0.00004 0.00004 2.08258 R16 1.83221 -0.00000 -0.00000 -0.00000 -0.00001 1.83221 A1 1.94100 -0.00003 0.00001 -0.00018 -0.00017 1.94083 A2 1.94144 0.00002 -0.00001 0.00012 0.00011 1.94155 A3 1.94874 -0.00000 0.00000 -0.00004 -0.00003 1.94870 A4 1.85781 0.00001 0.00000 0.00004 0.00005 1.85786 A5 1.88435 0.00001 0.00000 0.00002 0.00002 1.88436 A6 1.88684 0.00000 -0.00001 0.00004 0.00003 1.88688 A7 2.18280 -0.00003 0.00002 -0.00013 -0.00011 2.18269 A8 2.03376 0.00001 0.00002 -0.00001 0.00001 2.03377 A9 2.06663 0.00002 -0.00004 0.00013 0.00010 2.06673 A10 2.18100 0.00000 -0.00005 -0.00006 -0.00012 2.18088 A11 2.07098 0.00011 0.00014 0.00001 0.00014 2.07112 A12 2.02837 -0.00002 -0.00000 0.00003 0.00002 2.02839 A13 2.18802 -0.00000 -0.00006 -0.00008 -0.00015 2.18787 A14 2.02573 -0.00001 0.00001 0.00006 0.00007 2.02580 A15 2.06729 0.00010 0.00012 0.00004 0.00016 2.06744 A16 2.17022 -0.00002 0.00002 -0.00008 -0.00007 2.17015 A17 2.09384 -0.00001 -0.00003 -0.00005 -0.00009 2.09376 A18 2.01909 0.00003 0.00002 0.00014 0.00016 2.01925 A19 1.89384 -0.00002 0.00001 -0.00009 -0.00008 1.89375 A20 1.90939 0.00000 -0.00001 -0.00008 -0.00009 1.90930 A21 1.92014 0.00000 -0.00000 0.00003 0.00003 1.92017 A22 1.92233 -0.00000 0.00001 -0.00006 -0.00005 1.92227 A23 1.94581 0.00002 -0.00000 0.00019 0.00019 1.94600 A24 1.87223 0.00000 -0.00000 0.00001 0.00001 1.87223 A25 1.87615 -0.00000 0.00000 -0.00001 -0.00001 1.87614 D1 2.09457 -0.00000 -0.00000 0.00051 0.00051 2.09508 D2 -1.04703 -0.00001 0.00010 0.00004 0.00014 -1.04689 D3 -2.12103 -0.00000 -0.00000 0.00053 0.00053 -2.12050 D4 1.02055 -0.00001 0.00011 0.00006 0.00016 1.02072 D5 -0.01148 0.00001 -0.00002 0.00064 0.00063 -0.01086 D6 3.13010 0.00001 0.00009 0.00017 0.00026 3.13036 D7 3.13060 0.00069 0.00044 -0.00111 -0.00067 3.12993 D8 0.07312 -0.00074 -0.00049 -0.00075 -0.00125 0.07187 D9 -0.01098 0.00069 0.00033 -0.00063 -0.00030 -0.01128 D10 -3.06846 -0.00073 -0.00060 -0.00027 -0.00087 -3.06934 D11 0.87965 -0.00283 0.00000 0.00000 -0.00000 0.87965 D12 -2.33368 -0.00141 0.00092 0.00032 0.00124 -2.33244 D13 -2.34421 -0.00143 0.00092 -0.00035 0.00057 -2.34364 D14 0.72565 -0.00001 0.00184 -0.00004 0.00180 0.72745 D15 3.11615 0.00071 0.00043 -0.00009 0.00034 3.11649 D16 -0.01649 0.00070 0.00034 -0.00039 -0.00005 -0.01654 D17 0.04785 -0.00073 -0.00050 -0.00041 -0.00092 0.04693 D18 -3.08480 -0.00074 -0.00059 -0.00071 -0.00131 -3.08610 D19 2.18145 0.00000 -0.00001 0.00072 0.00071 2.18216 D20 -2.00403 -0.00001 -0.00000 0.00054 0.00054 -2.00349 D21 0.04846 -0.00001 -0.00001 0.00052 0.00051 0.04897 D22 -0.96874 0.00001 0.00007 0.00100 0.00108 -0.96766 D23 1.12897 0.00000 0.00008 0.00083 0.00091 1.12988 D24 -3.10173 0.00000 0.00007 0.00081 0.00088 -3.10085 D25 2.95887 -0.00000 -0.00001 0.00056 0.00055 2.95942 D26 0.86923 0.00001 -0.00000 0.00074 0.00074 0.86997 D27 -1.20704 0.00000 -0.00001 0.00066 0.00065 -1.20638 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-1.736318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019793 -0.005222 -0.007460 2 6 0 0.044265 0.211182 1.476005 3 6 0 1.039161 -0.204395 2.272545 4 6 0 1.106376 0.021095 3.724153 5 6 0 0.125450 -0.246581 4.596513 6 6 0 0.229711 -0.036251 6.076320 7 8 0 -0.853799 0.797587 6.493483 8 1 0 -0.871841 0.788851 7.462838 9 1 0 0.177837 -1.012468 6.590043 10 1 0 1.204501 0.413323 6.325699 11 1 0 -0.821582 -0.652018 4.242692 12 1 0 2.064203 0.377296 4.110919 13 1 0 1.909143 -0.683722 1.817785 14 1 0 -0.790229 0.750035 1.926095 15 1 0 -0.911257 -0.583864 -0.286514 16 1 0 -0.087477 0.949669 -0.546457 17 1 0 0.860747 -0.542512 -0.375914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500534 0.000000 3 C 2.521801 1.340522 0.000000 4 C 3.897934 2.493669 1.470554 0.000000 5 C 4.612583 3.154950 2.497494 1.339731 0.000000 6 C 6.088973 4.610696 3.892581 2.510880 1.498312 7 O 6.603206 5.130836 4.733242 3.480577 2.376491 8 H 7.560549 6.084006 5.619396 4.298903 3.206638 9 H 6.676874 5.260090 4.476119 3.184927 2.136232 10 H 6.463976 4.990646 4.103288 2.632777 2.142407 11 H 4.373215 3.024792 2.746673 2.106891 1.089237 12 H 4.631458 3.324231 2.183734 1.092657 2.093750 13 H 2.740927 2.096530 1.092443 2.185278 3.330763 14 H 2.214186 1.090562 2.092279 2.713205 2.993801 15 H 1.098820 2.156755 3.239893 4.530151 5.003246 16 H 1.098597 2.157098 3.247761 4.530524 5.284552 17 H 1.095349 2.159699 2.675910 4.145906 5.035203 6 7 8 9 10 6 C 0.000000 7 O 1.429442 0.000000 8 H 1.953623 0.969562 0.000000 9 H 1.104355 2.085640 2.260165 0.000000 10 H 1.102054 2.100573 2.396936 1.776737 0.000000 11 H 2.201494 2.677397 3.528169 2.576590 3.094977 12 H 2.720144 3.790514 4.474941 3.411140 2.376055 13 H 4.623292 5.629412 6.462892 5.087232 4.692688 14 H 4.345445 4.568078 5.537481 5.078974 4.842400 15 H 6.487476 6.919542 7.870093 6.975446 7.013713 16 H 6.703270 7.083159 8.049218 7.406079 7.013088 17 H 6.502756 7.205842 8.137594 7.015111 6.778157 11 12 13 14 15 11 H 0.000000 12 H 3.066693 0.000000 13 H 3.652128 2.531455 0.000000 14 H 2.708017 3.613886 3.058431 0.000000 15 H 4.530606 5.395795 3.520327 2.586420 0.000000 16 H 5.102966 5.162217 3.499157 2.578222 1.760087 17 H 4.916681 4.735612 2.435445 3.113783 1.774740 16 17 16 H 0.000000 17 H 1.776180 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5877698 0.9131318 0.8504861 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.8043022047 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000124 -0.000169 -0.000030 Rot= 1.000000 -0.000011 0.000013 -0.000026 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) = -309.825777235 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003175 -0.000001394 -0.000008626 2 6 -0.001331616 -0.002329718 0.000440268 3 6 0.001508327 0.004896867 -0.000847502 4 6 0.000840810 -0.005092758 0.000765211 5 6 -0.001005934 0.002532924 -0.000348005 6 6 -0.000013493 -0.000002425 0.000000869 7 8 0.000007200 -0.000006705 0.000000015 8 1 0.000000333 0.000005157 0.000001485 9 1 0.000002578 -0.000001913 0.000004987 10 1 -0.000001561 0.000000787 0.000000044 11 1 0.000001438 0.000001798 -0.000000062 12 1 -0.000002402 0.000002308 -0.000008360 13 1 -0.000003510 0.000001243 0.000000733 14 1 -0.000001726 -0.000000793 -0.000004951 15 1 -0.000001089 -0.000003042 -0.000002256 16 1 -0.000001917 -0.000001858 0.000004312 17 1 -0.000000613 -0.000000481 0.000001837 ------------------------------------------------------------------- Cartesian Forces: Max 0.005092758 RMS 0.001164384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002804780 RMS 0.000483566 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 8 out of 51 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= -1.74D-07 DEPred=-1.74D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.15D-03 DXMaxT set to 8.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00264 0.01018 0.01357 0.01718 Eigenvalues --- 0.01956 0.02531 0.02978 0.03136 0.06694 Eigenvalues --- 0.07214 0.07255 0.07416 0.11210 0.12297 Eigenvalues --- 0.13926 0.15644 0.15946 0.16016 0.16211 Eigenvalues --- 0.16305 0.17155 0.17629 0.19298 0.20196 Eigenvalues --- 0.21873 0.22050 0.24416 0.32504 0.32852 Eigenvalues --- 0.33284 0.33471 0.33803 0.34139 0.34256 Eigenvalues --- 0.34645 0.34853 0.34943 0.35543 0.38475 Eigenvalues --- 0.42250 0.53698 0.57404 0.622881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.12547925D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06158 -0.06158 Iteration 1 RMS(Cart)= 0.00008630 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83560 0.00001 0.00000 0.00002 0.00002 2.83562 R2 2.07647 0.00000 -0.00000 0.00001 0.00001 2.07648 R3 2.07605 -0.00000 -0.00000 -0.00001 -0.00001 2.07604 R4 2.06991 -0.00000 -0.00000 -0.00000 -0.00000 2.06991 R5 2.53322 0.00001 -0.00001 0.00002 0.00001 2.53323 R6 2.06086 -0.00000 -0.00000 -0.00000 -0.00001 2.06086 R7 2.77894 0.00001 0.00002 0.00002 0.00004 2.77899 R8 2.06442 -0.00000 -0.00001 -0.00001 -0.00001 2.06440 R9 2.53173 0.00001 -0.00001 0.00002 0.00001 2.53174 R10 2.06482 -0.00000 -0.00000 -0.00001 -0.00001 2.06481 R11 2.83140 0.00001 -0.00000 0.00002 0.00002 2.83142 R12 2.05836 -0.00000 0.00000 -0.00001 -0.00001 2.05835 R13 2.70125 -0.00001 -0.00001 -0.00001 -0.00002 2.70123 R14 2.08693 0.00000 -0.00000 0.00001 0.00001 2.08694 R15 2.08258 -0.00000 0.00000 -0.00000 -0.00000 2.08258 R16 1.83221 0.00000 -0.00000 0.00000 0.00000 1.83221 A1 1.94083 0.00000 -0.00001 0.00002 0.00001 1.94084 A2 1.94155 -0.00000 0.00001 -0.00002 -0.00002 1.94153 A3 1.94870 -0.00000 -0.00000 -0.00001 -0.00001 1.94869 A4 1.85786 0.00000 0.00000 0.00000 0.00001 1.85787 A5 1.88436 -0.00000 0.00000 -0.00001 -0.00001 1.88436 A6 1.88688 0.00000 0.00000 0.00002 0.00002 1.88690 A7 2.18269 -0.00001 -0.00001 -0.00004 -0.00005 2.18264 A8 2.03377 -0.00000 0.00000 -0.00001 -0.00001 2.03376 A9 2.06673 0.00001 0.00001 0.00005 0.00006 2.06678 A10 2.18088 0.00002 -0.00001 -0.00005 -0.00006 2.18082 A11 2.07112 0.00010 0.00001 0.00002 0.00003 2.07115 A12 2.02839 -0.00002 0.00000 0.00003 0.00003 2.02843 A13 2.18787 0.00002 -0.00001 -0.00000 -0.00001 2.18786 A14 2.02580 -0.00003 0.00000 -0.00004 -0.00004 2.02576 A15 2.06744 0.00009 0.00001 0.00005 0.00006 2.06750 A16 2.17015 0.00000 -0.00000 0.00002 0.00001 2.17016 A17 2.09376 -0.00000 -0.00001 -0.00001 -0.00001 2.09374 A18 2.01925 -0.00000 0.00001 -0.00001 0.00000 2.01926 A19 1.89375 0.00000 -0.00001 0.00001 0.00001 1.89376 A20 1.90930 0.00001 -0.00001 0.00007 0.00007 1.90937 A21 1.92017 -0.00000 0.00000 -0.00004 -0.00004 1.92013 A22 1.92227 -0.00000 -0.00000 0.00003 0.00003 1.92230 A23 1.94600 -0.00000 0.00001 -0.00005 -0.00004 1.94596 A24 1.87223 -0.00000 0.00000 -0.00002 -0.00002 1.87222 A25 1.87614 0.00001 -0.00000 0.00003 0.00003 1.87617 D1 2.09508 -0.00000 0.00003 -0.00016 -0.00012 2.09495 D2 -1.04689 0.00000 0.00001 -0.00001 0.00000 -1.04689 D3 -2.12050 -0.00000 0.00003 -0.00015 -0.00012 -2.12062 D4 1.02072 0.00000 0.00001 -0.00001 0.00000 1.02072 D5 -0.01086 -0.00000 0.00004 -0.00015 -0.00011 -0.01097 D6 3.13036 0.00000 0.00002 -0.00000 0.00001 3.13037 D7 3.12993 0.00071 -0.00004 0.00016 0.00012 3.13005 D8 0.07187 -0.00070 -0.00008 0.00012 0.00005 0.07192 D9 -0.01128 0.00071 -0.00002 0.00001 -0.00001 -0.01129 D10 -3.06934 -0.00071 -0.00005 -0.00003 -0.00008 -3.06942 D11 0.87965 -0.00280 -0.00000 0.00000 -0.00000 0.87965 D12 -2.33244 -0.00142 0.00008 0.00004 0.00012 -2.33233 D13 -2.34364 -0.00142 0.00003 0.00003 0.00007 -2.34358 D14 0.72745 -0.00003 0.00011 0.00007 0.00019 0.72764 D15 3.11649 0.00071 0.00002 -0.00000 0.00002 3.11651 D16 -0.01654 0.00071 -0.00000 0.00002 0.00002 -0.01652 D17 0.04693 -0.00071 -0.00006 -0.00004 -0.00010 0.04683 D18 -3.08610 -0.00071 -0.00008 -0.00002 -0.00010 -3.08620 D19 2.18216 -0.00000 0.00004 -0.00009 -0.00004 2.18211 D20 -2.00349 0.00000 0.00003 -0.00000 0.00003 -2.00346 D21 0.04897 0.00000 0.00003 -0.00000 0.00003 0.04900 D22 -0.96766 -0.00000 0.00007 -0.00011 -0.00005 -0.96771 D23 1.12988 0.00000 0.00006 -0.00003 0.00003 1.12991 D24 -3.10085 0.00000 0.00005 -0.00003 0.00003 -3.10082 D25 2.95942 0.00001 0.00003 0.00031 0.00035 2.95977 D26 0.86997 -0.00000 0.00005 0.00020 0.00025 0.87022 D27 -1.20638 0.00000 0.00004 0.00023 0.00027 -1.20611 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.422301D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5005 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3405 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4706 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3397 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4983 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4294 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2015 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2427 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6526 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4476 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9661 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1102 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0588 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5265 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.4147 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.955 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6663 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.2184 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.3559 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.0696 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4558 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.3403 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9634 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6946 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5041 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3948 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0175 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1382 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.4974 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2711 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4951 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.0391 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.9824 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.4959 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.4827 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.6221 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.3565 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.3318 -DE/DX = 0.0007 ! ! D8 D(1,2,3,13) 4.118 -DE/DX = -0.0007 ! ! D9 D(14,2,3,4) -0.6464 -DE/DX = 0.0007 ! ! D10 D(14,2,3,13) -175.8601 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 50.4001 -DE/DX = -0.0028 ! ! D12 D(2,3,4,12) -133.6391 -DE/DX = -0.0014 ! ! D13 D(13,3,4,5) -134.2809 -DE/DX = -0.0014 ! ! D14 D(13,3,4,12) 41.6799 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.562 -DE/DX = 0.0007 ! ! D16 D(3,4,5,11) -0.9477 -DE/DX = 0.0007 ! ! D17 D(12,4,5,6) 2.689 -DE/DX = -0.0007 ! ! D18 D(12,4,5,11) -176.8207 -DE/DX = -0.0007 ! ! D19 D(4,5,6,7) 125.0285 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.7913 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 2.8058 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.4429 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.7373 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -177.6656 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5623 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.8458 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02183018 RMS(Int)= 0.01083102 Iteration 2 RMS(Cart)= 0.00047568 RMS(Int)= 0.01082816 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.01082816 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082816 Iteration 1 RMS(Cart)= 0.01116000 RMS(Int)= 0.00546257 Iteration 2 RMS(Cart)= 0.00566755 RMS(Int)= 0.00610644 Iteration 3 RMS(Cart)= 0.00286664 RMS(Int)= 0.00683401 Iteration 4 RMS(Cart)= 0.00144697 RMS(Int)= 0.00727231 Iteration 5 RMS(Cart)= 0.00072962 RMS(Int)= 0.00750778 Iteration 6 RMS(Cart)= 0.00036771 RMS(Int)= 0.00762972 Iteration 7 RMS(Cart)= 0.00018527 RMS(Int)= 0.00769195 Iteration 8 RMS(Cart)= 0.00009333 RMS(Int)= 0.00772349 Iteration 9 RMS(Cart)= 0.00004702 RMS(Int)= 0.00773942 Iteration 10 RMS(Cart)= 0.00002368 RMS(Int)= 0.00774746 Iteration 11 RMS(Cart)= 0.00001193 RMS(Int)= 0.00775152 Iteration 12 RMS(Cart)= 0.00000601 RMS(Int)= 0.00775356 Iteration 13 RMS(Cart)= 0.00000303 RMS(Int)= 0.00775459 Iteration 14 RMS(Cart)= 0.00000152 RMS(Int)= 0.00775511 Iteration 15 RMS(Cart)= 0.00000077 RMS(Int)= 0.00775537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006435 -0.004813 -0.023778 2 6 0 0.042191 0.225530 1.458197 3 6 0 1.003368 -0.225970 2.276454 4 6 0 1.073928 0.045847 3.720032 5 6 0 0.119473 -0.254370 4.611078 6 6 0 0.241373 -0.031233 6.087682 7 8 0 -0.866265 0.762614 6.519447 8 1 0 -0.866832 0.759305 7.489020 9 1 0 0.236465 -1.005647 6.607581 10 1 0 1.202261 0.457304 6.317295 11 1 0 -0.817219 -0.698330 4.276260 12 1 0 2.032467 0.412524 4.095074 13 1 0 1.870020 -0.722430 1.833855 14 1 0 -0.774392 0.807071 1.887772 15 1 0 -0.918661 -0.545429 -0.312149 16 1 0 -0.021145 0.945995 -0.574140 17 1 0 0.854821 -0.585964 -0.370937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500557 0.000000 3 C 2.521840 1.340618 0.000000 4 C 3.896904 2.492522 1.470640 0.000000 5 C 4.643277 3.190130 2.496507 1.339805 0.000000 6 C 6.116539 4.640876 3.891532 2.510947 1.498336 7 O 6.643948 5.170107 4.740867 3.480636 2.376512 8 H 7.600414 6.122259 5.624878 4.298935 3.206693 9 H 6.710856 5.298083 4.467068 3.185110 2.136382 10 H 6.471762 5.001031 4.103026 2.632782 2.142449 11 H 4.430425 3.087650 2.745339 2.107043 1.089310 12 H 4.614783 3.308970 2.184971 1.092659 2.090587 13 H 2.736212 2.093014 1.092452 2.186704 3.316091 14 H 2.214258 1.090657 2.092529 2.711628 3.056476 15 H 1.098899 2.156789 3.239925 4.536353 5.039900 16 H 1.098704 2.157192 3.247924 4.522097 5.324202 17 H 1.095453 2.159774 2.675881 4.145265 5.046896 6 7 8 9 10 6 C 0.000000 7 O 1.429502 0.000000 8 H 1.953667 0.969578 0.000000 9 H 1.104446 2.085792 2.260366 0.000000 10 H 1.102132 2.100685 2.396933 1.776866 0.000000 11 H 2.201564 2.677434 3.528312 2.576771 3.095095 12 H 2.715773 3.795101 4.477171 3.398459 2.372660 13 H 4.607091 5.625601 6.454981 5.053431 4.683899 14 H 4.401565 4.632800 5.602214 5.156003 4.863144 15 H 6.524409 6.955892 7.909693 7.030560 7.032305 16 H 6.738231 7.146106 8.109536 7.446635 7.016225 17 H 6.511360 7.228983 8.157987 7.018419 6.778021 11 12 13 14 15 11 H 0.000000 12 H 3.063909 0.000000 13 H 3.631415 2.535275 0.000000 14 H 2.823640 3.592534 3.055355 0.000000 15 H 4.592077 5.389846 3.523266 2.586450 0.000000 16 H 5.183042 5.128691 3.486917 2.578312 1.760261 17 H 4.940120 4.725365 2.431123 3.113944 1.774919 16 17 16 H 0.000000 17 H 1.776375 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8194941 0.9028747 0.8438901 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4964339764 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.012905 0.005301 0.004679 Rot= 0.999995 -0.000999 -0.000132 -0.002863 Ang= -0.35 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) = -309.824825082 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193794 -0.000258908 -0.000088114 2 6 -0.001934568 -0.002895746 0.000917885 3 6 0.002821124 0.009825358 -0.002831543 4 6 0.001726681 -0.010319428 0.002621854 5 6 -0.001574401 0.003255457 -0.000691531 6 6 -0.000157291 0.000261474 -0.000024758 7 8 0.000077276 -0.000051724 0.000106541 8 1 -0.000013042 0.000028160 0.000000315 9 1 0.000001667 0.000013866 -0.000121056 10 1 -0.000036966 -0.000011250 0.000002270 11 1 -0.000111692 0.000389901 -0.000072486 12 1 -0.000162087 0.001559634 -0.000517371 13 1 -0.000328470 -0.001451255 0.000581919 14 1 -0.000163845 -0.000369543 0.000055166 15 1 0.000075521 0.000026264 -0.000067712 16 1 0.000011299 -0.000037000 0.000120151 17 1 -0.000037413 0.000034739 0.000008470 ------------------------------------------------------------------- Cartesian Forces: Max 0.010319428 RMS 0.002263408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004703515 RMS 0.000854650 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 9 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.01018 0.01364 0.01720 Eigenvalues --- 0.01953 0.02538 0.02985 0.03136 0.06694 Eigenvalues --- 0.07215 0.07255 0.07416 0.11210 0.12288 Eigenvalues --- 0.13925 0.15591 0.15936 0.16001 0.16185 Eigenvalues --- 0.16290 0.17153 0.17629 0.19309 0.20203 Eigenvalues --- 0.21874 0.22050 0.24418 0.32503 0.32853 Eigenvalues --- 0.33284 0.33470 0.33803 0.34139 0.34256 Eigenvalues --- 0.34645 0.34853 0.34943 0.35543 0.38472 Eigenvalues --- 0.42250 0.53698 0.57404 0.622871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.64717697D-04 EMin= 2.29533865D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01903135 RMS(Int)= 0.00030020 Iteration 2 RMS(Cart)= 0.00055622 RMS(Int)= 0.00008888 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008888 Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000838 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000892 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83564 0.00007 0.00000 0.00083 0.00083 2.83648 R2 2.07662 -0.00006 0.00000 -0.00018 -0.00018 2.07644 R3 2.07625 -0.00009 0.00000 -0.00043 -0.00043 2.07582 R4 2.07011 -0.00005 0.00000 -0.00021 -0.00021 2.06989 R5 2.53340 -0.00015 0.00000 -0.00118 -0.00118 2.53222 R6 2.06104 -0.00005 0.00000 -0.00032 -0.00032 2.06072 R7 2.77911 0.00037 0.00000 0.00391 0.00391 2.78302 R8 2.06444 0.00016 0.00000 0.00039 0.00039 2.06483 R9 2.53187 -0.00011 0.00000 -0.00103 -0.00103 2.53083 R10 2.06483 0.00020 0.00000 0.00049 0.00049 2.06532 R11 2.83144 -0.00001 0.00000 0.00064 0.00064 2.83209 R12 2.05850 -0.00004 0.00000 -0.00022 -0.00022 2.05827 R13 2.70137 -0.00003 0.00000 -0.00074 -0.00074 2.70063 R14 2.08710 -0.00007 0.00000 -0.00003 -0.00003 2.08707 R15 2.08273 -0.00004 0.00000 -0.00016 -0.00016 2.08257 R16 1.83224 0.00000 0.00000 -0.00003 -0.00003 1.83221 A1 1.94077 0.00016 0.00000 0.00057 0.00057 1.94133 A2 1.94154 -0.00016 0.00000 -0.00090 -0.00090 1.94064 A3 1.94867 0.00001 0.00000 -0.00020 -0.00020 1.94847 A4 1.85790 0.00000 0.00000 0.00033 0.00033 1.85823 A5 1.88441 -0.00005 0.00000 0.00012 0.00012 1.88453 A6 1.88692 0.00003 0.00000 0.00012 0.00012 1.88704 A7 2.18259 0.00002 0.00000 -0.00030 -0.00031 2.18228 A8 2.03373 0.00001 0.00000 0.00044 0.00043 2.03417 A9 2.06686 -0.00003 0.00000 -0.00014 -0.00014 2.06672 A10 2.17886 0.00019 0.00000 -0.00164 -0.00192 2.17694 A11 2.06524 0.00074 0.00000 0.00717 0.00690 2.07214 A12 2.03043 -0.00057 0.00000 -0.00013 -0.00041 2.03002 A13 2.18612 0.00013 0.00000 -0.00133 -0.00163 2.18450 A14 2.02755 -0.00049 0.00000 -0.00057 -0.00087 2.02668 A15 2.06220 0.00069 0.00000 0.00702 0.00673 2.06893 A16 2.17012 0.00002 0.00000 0.00062 0.00062 2.17074 A17 2.09380 -0.00005 0.00000 -0.00120 -0.00120 2.09260 A18 2.01924 0.00004 0.00000 0.00060 0.00060 2.01984 A19 1.89370 0.00024 0.00000 0.00035 0.00035 1.89405 A20 1.90938 -0.00017 0.00000 0.00045 0.00045 1.90983 A21 1.92011 -0.00003 0.00000 -0.00072 -0.00072 1.91939 A22 1.92232 -0.00001 0.00000 0.00076 0.00076 1.92308 A23 1.94599 -0.00007 0.00000 -0.00056 -0.00056 1.94544 A24 1.87222 0.00004 0.00000 -0.00027 -0.00027 1.87195 A25 1.87611 0.00005 0.00000 0.00067 0.00067 1.87679 D1 2.09495 -0.00010 0.00000 -0.00269 -0.00269 2.09226 D2 -1.04689 0.00013 0.00000 0.00464 0.00464 -1.04225 D3 -2.12063 -0.00009 0.00000 -0.00249 -0.00249 -2.12312 D4 1.02071 0.00013 0.00000 0.00484 0.00484 1.02555 D5 -0.01097 -0.00015 0.00000 -0.00309 -0.00309 -0.01406 D6 3.13037 0.00007 0.00000 0.00423 0.00423 3.13461 D7 3.09852 0.00149 0.00000 0.02124 0.02131 3.11983 D8 0.10344 -0.00145 0.00000 -0.02426 -0.02433 0.07912 D9 -0.04282 0.00126 0.00000 0.01378 0.01385 -0.02896 D10 -3.03790 -0.00168 0.00000 -0.03171 -0.03178 -3.06968 D11 1.00531 -0.00470 0.00000 0.00000 0.00000 1.00531 D12 -2.26892 -0.00167 0.00000 0.04678 0.04674 -2.22218 D13 -2.28016 -0.00172 0.00000 0.04524 0.04520 -2.23496 D14 0.72880 0.00132 0.00000 0.09202 0.09193 0.82073 D15 3.08495 0.00151 0.00000 0.01966 0.01973 3.10468 D16 -0.04808 0.00130 0.00000 0.01465 0.01472 -0.03336 D17 0.07839 -0.00150 0.00000 -0.02743 -0.02750 0.05089 D18 -3.05465 -0.00171 0.00000 -0.03243 -0.03250 -3.08715 D19 2.18212 -0.00009 0.00000 -0.00013 -0.00014 2.18198 D20 -2.00346 -0.00006 0.00000 0.00127 0.00126 -2.00220 D21 0.04900 -0.00013 0.00000 0.00078 0.00078 0.04977 D22 -0.96771 0.00011 0.00000 0.00467 0.00467 -0.96303 D23 1.12990 0.00014 0.00000 0.00607 0.00607 1.13597 D24 -3.10082 0.00007 0.00000 0.00558 0.00558 -3.09524 D25 2.95976 -0.00004 0.00000 0.00570 0.00570 2.96546 D26 0.87022 0.00003 0.00000 0.00449 0.00449 0.87471 D27 -1.20615 0.00004 0.00000 0.00468 0.00468 -1.20146 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.065477 0.001800 NO RMS Displacement 0.019309 0.001200 NO Predicted change in Energy=-1.354282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012438 -0.002460 -0.018267 2 6 0 0.052888 0.237883 1.461924 3 6 0 1.013854 -0.222624 2.274364 4 6 0 1.085454 0.039144 3.721854 5 6 0 0.129648 -0.265850 4.609000 6 6 0 0.239805 -0.032455 6.085287 7 8 0 -0.878650 0.751590 6.505635 8 1 0 -0.882532 0.758627 7.475165 9 1 0 0.243727 -1.003516 6.611392 10 1 0 1.193538 0.468738 6.317031 11 1 0 -0.801543 -0.717805 4.269942 12 1 0 2.031008 0.443879 4.091432 13 1 0 1.860284 -0.757079 1.836389 14 1 0 -0.754172 0.829119 1.895803 15 1 0 -0.933946 -0.533178 -0.294910 16 1 0 -0.019706 0.944803 -0.574406 17 1 0 0.838198 -0.596812 -0.368892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500999 0.000000 3 C 2.521488 1.339992 0.000000 4 C 3.898153 2.492583 1.472710 0.000000 5 C 4.636935 3.188060 2.496841 1.339260 0.000000 6 C 6.108838 4.635030 3.893386 2.511188 1.498676 7 O 6.624214 5.154675 4.736487 3.480620 2.376777 8 H 7.582074 6.107803 5.622052 4.298601 3.207641 9 H 6.709703 5.300426 4.473556 3.185134 2.136993 10 H 6.466251 4.992638 4.105292 2.632713 2.142160 11 H 4.418500 3.086804 2.742846 2.105737 1.089192 12 H 4.611346 3.296924 2.186451 1.092919 2.094460 13 H 2.741584 2.096867 1.092661 2.188449 3.305114 14 H 2.214804 1.090485 2.091742 2.709749 3.056392 15 H 1.098804 2.157508 3.239064 4.532099 5.025041 16 H 1.098476 2.156767 3.247556 4.527631 5.325006 17 H 1.095341 2.159933 2.675383 4.147261 5.038948 6 7 8 9 10 6 C 0.000000 7 O 1.429112 0.000000 8 H 1.953769 0.969564 0.000000 9 H 1.104429 2.085980 2.262678 0.000000 10 H 1.102046 2.099890 2.394865 1.776604 0.000000 11 H 2.202178 2.676450 3.529853 2.580041 3.094964 12 H 2.722271 3.793306 4.476319 3.411675 2.378080 13 H 4.604798 5.619581 6.451062 5.047241 4.692902 14 H 4.391136 4.612163 5.581283 5.156659 4.844657 15 H 6.506561 6.921061 7.876895 7.021762 7.017677 16 H 6.736014 7.134570 8.097822 7.449902 7.013594 17 H 6.506382 7.212827 8.144161 7.017348 6.779619 11 12 13 14 15 11 H 0.000000 12 H 3.066712 0.000000 13 H 3.606805 2.560599 0.000000 14 H 2.834034 3.567411 3.058583 0.000000 15 H 4.570503 5.383827 3.521404 2.586000 0.000000 16 H 5.181046 5.121172 3.498957 2.579681 1.760221 17 H 4.921603 4.732898 2.435900 3.114123 1.774828 16 17 16 H 0.000000 17 H 1.776179 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6942346 0.9065381 0.8462954 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5521439945 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.010382 0.004414 -0.003163 Rot= 0.999999 -0.000612 0.000511 -0.001183 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) = -309.824960462 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022419 0.000059395 0.000074951 2 6 -0.001799849 -0.003237365 0.000495521 3 6 0.001832598 0.006469292 -0.001136494 4 6 0.001157249 -0.006569125 0.001148230 5 6 -0.001341166 0.003183711 -0.000529342 6 6 0.000189439 0.000149122 -0.000010197 7 8 -0.000147807 0.000004694 -0.000012425 8 1 0.000031410 -0.000036735 -0.000022569 9 1 -0.000050968 0.000012435 -0.000104846 10 1 0.000057476 -0.000036878 0.000009311 11 1 -0.000020332 -0.000036775 -0.000001225 12 1 0.000025338 0.000042845 0.000067784 13 1 0.000017373 -0.000104710 0.000037672 14 1 0.000026758 0.000037020 0.000033791 15 1 0.000023385 0.000027172 0.000040298 16 1 0.000009807 0.000019579 -0.000073561 17 1 0.000011709 0.000016322 -0.000016897 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569125 RMS 0.001525205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003621094 RMS 0.000628296 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 9 out of 51 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-04 DEPred=-1.35D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4270D+00 3.9940D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.01019 0.01316 0.01714 Eigenvalues --- 0.02004 0.02532 0.02982 0.03135 0.06695 Eigenvalues --- 0.07220 0.07254 0.07416 0.11211 0.12288 Eigenvalues --- 0.13925 0.15634 0.15942 0.16018 0.16218 Eigenvalues --- 0.16366 0.17177 0.17626 0.19295 0.20206 Eigenvalues --- 0.21884 0.22048 0.24434 0.32506 0.32861 Eigenvalues --- 0.33287 0.33473 0.33802 0.34140 0.34256 Eigenvalues --- 0.34640 0.34847 0.34945 0.35538 0.38459 Eigenvalues --- 0.42249 0.53698 0.57423 0.622891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.25245901D-06 EMin= 2.29567486D-03 Quartic linear search produced a step of 0.02399. Iteration 1 RMS(Cart)= 0.00147172 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83648 -0.00004 0.00002 -0.00015 -0.00013 2.83635 R2 2.07644 -0.00004 -0.00000 -0.00012 -0.00012 2.07632 R3 2.07582 0.00005 -0.00001 0.00016 0.00015 2.07597 R4 2.06989 0.00001 -0.00001 0.00002 0.00002 2.06991 R5 2.53222 -0.00014 -0.00003 -0.00022 -0.00024 2.53197 R6 2.06072 0.00001 -0.00001 0.00007 0.00006 2.06078 R7 2.78302 -0.00005 0.00009 -0.00030 -0.00021 2.78281 R8 2.06483 0.00005 0.00001 0.00018 0.00019 2.06502 R9 2.53083 -0.00027 -0.00002 -0.00043 -0.00045 2.53038 R10 2.06532 0.00006 0.00001 0.00018 0.00019 2.06551 R11 2.83209 -0.00012 0.00002 -0.00033 -0.00032 2.83177 R12 2.05827 0.00003 -0.00001 0.00010 0.00009 2.05837 R13 2.70063 0.00006 -0.00002 0.00020 0.00018 2.70081 R14 2.08707 -0.00006 -0.00000 -0.00015 -0.00015 2.08692 R15 2.08257 0.00003 -0.00000 0.00010 0.00010 2.08266 R16 1.83221 -0.00002 -0.00000 -0.00004 -0.00004 1.83217 A1 1.94133 -0.00006 0.00001 -0.00030 -0.00029 1.94104 A2 1.94064 0.00008 -0.00002 0.00046 0.00044 1.94108 A3 1.94847 0.00001 -0.00000 0.00009 0.00009 1.94855 A4 1.85823 -0.00001 0.00001 -0.00007 -0.00006 1.85817 A5 1.88453 0.00002 0.00000 0.00009 0.00009 1.88462 A6 1.88704 -0.00005 0.00000 -0.00028 -0.00028 1.88676 A7 2.18228 0.00011 -0.00001 0.00052 0.00052 2.18279 A8 2.03417 -0.00002 0.00001 0.00001 0.00002 2.03419 A9 2.06672 -0.00009 -0.00000 -0.00052 -0.00052 2.06620 A10 2.17694 0.00028 -0.00005 0.00116 0.00110 2.17804 A11 2.07214 0.00008 0.00017 -0.00030 -0.00014 2.07200 A12 2.03002 -0.00021 -0.00001 -0.00075 -0.00077 2.02924 A13 2.18450 0.00011 -0.00004 0.00033 0.00029 2.18478 A14 2.02668 -0.00001 -0.00002 0.00025 0.00022 2.02690 A15 2.06893 0.00004 0.00016 -0.00055 -0.00040 2.06853 A16 2.17074 -0.00008 0.00001 -0.00034 -0.00033 2.17041 A17 2.09260 0.00005 -0.00003 0.00027 0.00024 2.09284 A18 2.01984 0.00004 0.00001 0.00007 0.00009 2.01993 A19 1.89405 -0.00004 0.00001 -0.00018 -0.00017 1.89388 A20 1.90983 -0.00011 0.00001 -0.00124 -0.00123 1.90860 A21 1.91939 0.00005 -0.00002 0.00060 0.00058 1.91998 A22 1.92308 0.00000 0.00002 -0.00042 -0.00040 1.92267 A23 1.94544 0.00008 -0.00001 0.00103 0.00102 1.94646 A24 1.87195 0.00002 -0.00001 0.00016 0.00016 1.87211 A25 1.87679 -0.00009 0.00002 -0.00045 -0.00043 1.87635 D1 2.09226 0.00002 -0.00006 0.00120 0.00114 2.09340 D2 -1.04225 -0.00003 0.00011 -0.00163 -0.00152 -1.04377 D3 -2.12312 0.00002 -0.00006 0.00121 0.00115 -2.12196 D4 1.02555 -0.00002 0.00012 -0.00162 -0.00151 1.02405 D5 -0.01406 0.00003 -0.00007 0.00124 0.00117 -0.01290 D6 3.13461 -0.00002 0.00010 -0.00160 -0.00150 3.13311 D7 3.11983 0.00089 0.00051 -0.00142 -0.00091 3.11892 D8 0.07912 -0.00097 -0.00058 -0.00262 -0.00320 0.07591 D9 -0.02896 0.00093 0.00033 0.00146 0.00180 -0.02716 D10 -3.06968 -0.00093 -0.00076 0.00027 -0.00050 -3.07017 D11 1.00531 -0.00362 0.00000 0.00000 -0.00000 1.00531 D12 -2.22218 -0.00182 0.00112 0.00038 0.00150 -2.22068 D13 -2.23496 -0.00179 0.00108 0.00119 0.00227 -2.23269 D14 0.82073 0.00002 0.00221 0.00157 0.00378 0.82451 D15 3.10468 0.00094 0.00047 0.00061 0.00109 3.10577 D16 -0.03336 0.00095 0.00035 0.00115 0.00150 -0.03185 D17 0.05089 -0.00090 -0.00066 0.00018 -0.00048 0.05041 D18 -3.08715 -0.00090 -0.00078 0.00072 -0.00006 -3.08721 D19 2.18198 0.00007 -0.00000 0.00188 0.00188 2.18386 D20 -2.00220 -0.00002 0.00003 0.00053 0.00056 -2.00164 D21 0.04977 -0.00003 0.00002 0.00034 0.00036 0.05014 D22 -0.96303 0.00006 0.00011 0.00136 0.00148 -0.96156 D23 1.13597 -0.00002 0.00015 0.00001 0.00016 1.13613 D24 -3.09524 -0.00004 0.00013 -0.00017 -0.00004 -3.09528 D25 2.96546 -0.00009 0.00014 -0.00166 -0.00153 2.96393 D26 0.87471 0.00007 0.00011 0.00021 0.00031 0.87502 D27 -1.20146 -0.00001 0.00011 -0.00038 -0.00027 -1.20173 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004445 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-1.223851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012062 -0.002174 -0.018776 2 6 0 0.052448 0.237425 1.461502 3 6 0 1.012787 -0.222788 2.274635 4 6 0 1.084895 0.038675 3.722042 5 6 0 0.129657 -0.266009 4.609546 6 6 0 0.240617 -0.031356 6.085402 7 8 0 -0.879342 0.750576 6.506009 8 1 0 -0.882964 0.756974 7.475525 9 1 0 0.245680 -1.002564 6.611058 10 1 0 1.194039 0.470730 6.316736 11 1 0 -0.801432 -0.718955 4.271378 12 1 0 2.030175 0.444483 4.091442 13 1 0 1.858358 -0.759431 1.837424 14 1 0 -0.753694 0.830317 1.894912 15 1 0 -0.933814 -0.532053 -0.295959 16 1 0 -0.018257 0.945175 -0.574939 17 1 0 0.838326 -0.597021 -0.369192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500930 0.000000 3 C 2.521651 1.339863 0.000000 4 C 3.898552 2.493089 1.472600 0.000000 5 C 4.638002 3.188979 2.496717 1.339020 0.000000 6 C 6.109475 4.635526 3.892921 2.510613 1.498508 7 O 6.625076 5.155445 4.736255 3.480733 2.376573 8 H 7.582831 6.108470 5.621660 4.298495 3.207138 9 H 6.709836 5.300267 4.472254 3.183531 2.135889 10 H 6.466608 4.993091 4.105166 2.632682 2.142473 11 H 4.420668 3.088556 2.743092 2.105707 1.089240 12 H 4.611305 3.297099 2.186576 1.093019 2.094087 13 H 2.741785 2.096747 1.092762 2.187922 3.304017 14 H 2.214783 1.090519 2.091334 2.710261 3.058019 15 H 1.098740 2.157192 3.239268 4.532687 5.026503 16 H 1.098557 2.157082 3.247656 4.527995 5.326137 17 H 1.095351 2.159941 2.675876 4.147663 5.039803 6 7 8 9 10 6 C 0.000000 7 O 1.429209 0.000000 8 H 1.953546 0.969544 0.000000 9 H 1.104348 2.085715 2.262104 0.000000 10 H 1.102097 2.100725 2.395552 1.776683 0.000000 11 H 2.202122 2.675662 3.528679 2.578949 3.095277 12 H 2.721178 3.793298 4.476164 3.409813 2.377339 13 H 4.603530 5.618791 6.450001 5.044543 4.692424 14 H 4.392191 4.613498 5.582592 5.157541 4.845151 15 H 6.507823 6.922058 7.877826 7.022782 7.018623 16 H 6.736526 7.135767 8.098958 7.449960 7.013554 17 H 6.506844 7.213515 8.144675 7.017092 6.779989 11 12 13 14 15 11 H 0.000000 12 H 3.066588 0.000000 13 H 3.605586 2.561158 0.000000 14 H 2.837273 3.567007 3.058336 0.000000 15 H 4.573077 5.384064 3.521257 2.586196 0.000000 16 H 5.183579 5.120731 3.499552 2.579579 1.760192 17 H 4.923268 4.733128 2.436391 3.114160 1.774841 16 17 16 H 0.000000 17 H 1.776073 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6989900 0.9063607 0.8461459 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5532748978 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000359 -0.000230 0.000127 Rot= 1.000000 -0.000005 -0.000005 -0.000093 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) = -309.824961671 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012705 0.000004858 0.000037424 2 6 -0.001824497 -0.002895144 0.000570435 3 6 0.002054820 0.006064725 -0.001206753 4 6 0.001239826 -0.006304445 0.001047034 5 6 -0.001456285 0.003176372 -0.000501926 6 6 0.000007372 -0.000061327 0.000003539 7 8 0.000015582 0.000025428 0.000000560 8 1 0.000000018 -0.000007614 0.000003303 9 1 0.000002155 -0.000001087 0.000016647 10 1 -0.000030326 0.000014201 0.000000584 11 1 -0.000001981 0.000003664 0.000017993 12 1 -0.000001079 0.000008308 -0.000001364 13 1 0.000012668 -0.000021721 0.000004468 14 1 -0.000011340 -0.000005445 0.000005775 15 1 -0.000003357 0.000000697 0.000000239 16 1 0.000005493 -0.000000579 0.000005434 17 1 0.000003635 -0.000000892 -0.000003394 ------------------------------------------------------------------- Cartesian Forces: Max 0.006304445 RMS 0.001464254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585139 RMS 0.000618233 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 9 out of 51 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= -1.21D-06 DEPred=-1.22D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-03 DXNew= 1.4270D+00 2.4473D-02 Trust test= 9.88D-01 RLast= 8.16D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00263 0.01021 0.01285 0.01747 Eigenvalues --- 0.02002 0.02573 0.03010 0.03118 0.07067 Eigenvalues --- 0.07221 0.07254 0.07451 0.11488 0.12170 Eigenvalues --- 0.13897 0.15674 0.15860 0.16023 0.16196 Eigenvalues --- 0.16366 0.17180 0.17378 0.18049 0.20131 Eigenvalues --- 0.21667 0.22160 0.24568 0.32447 0.32933 Eigenvalues --- 0.33337 0.33699 0.33805 0.34137 0.34255 Eigenvalues --- 0.34651 0.34848 0.34954 0.35515 0.38367 Eigenvalues --- 0.42262 0.53698 0.58155 0.618651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.68932236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05175 -0.05175 Iteration 1 RMS(Cart)= 0.00071712 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83635 -0.00004 -0.00001 -0.00012 -0.00013 2.83622 R2 2.07632 0.00000 -0.00001 0.00001 -0.00000 2.07632 R3 2.07597 -0.00000 0.00001 -0.00001 -0.00000 2.07597 R4 2.06991 0.00000 0.00000 0.00001 0.00001 2.06993 R5 2.53197 -0.00005 -0.00001 -0.00009 -0.00010 2.53187 R6 2.06078 0.00001 0.00000 0.00003 0.00003 2.06081 R7 2.78281 0.00001 -0.00001 0.00000 -0.00001 2.78280 R8 2.06502 0.00002 0.00001 0.00005 0.00006 2.06509 R9 2.53038 0.00002 -0.00002 0.00003 0.00000 2.53038 R10 2.06551 0.00000 0.00001 0.00001 0.00002 2.06552 R11 2.83177 0.00002 -0.00002 0.00006 0.00005 2.83182 R12 2.05837 -0.00001 0.00000 -0.00001 -0.00001 2.05836 R13 2.70081 -0.00000 0.00001 0.00001 0.00002 2.70083 R14 2.08692 0.00001 -0.00001 0.00003 0.00002 2.08693 R15 2.08266 -0.00002 0.00000 -0.00006 -0.00005 2.08261 R16 1.83217 0.00000 -0.00000 0.00001 0.00000 1.83218 A1 1.94104 0.00000 -0.00002 0.00003 0.00001 1.94106 A2 1.94108 -0.00001 0.00002 -0.00008 -0.00005 1.94103 A3 1.94855 0.00000 0.00000 0.00003 0.00003 1.94858 A4 1.85817 0.00000 -0.00000 0.00002 0.00002 1.85819 A5 1.88462 0.00000 0.00000 0.00003 0.00003 1.88466 A6 1.88676 -0.00000 -0.00001 -0.00003 -0.00005 1.88672 A7 2.18279 0.00002 0.00003 0.00008 0.00010 2.18290 A8 2.03419 -0.00001 0.00000 -0.00004 -0.00004 2.03415 A9 2.06620 -0.00001 -0.00003 -0.00004 -0.00007 2.06613 A10 2.17804 0.00009 0.00006 0.00026 0.00031 2.17835 A11 2.07200 0.00013 -0.00001 -0.00000 -0.00001 2.07198 A12 2.02924 -0.00008 -0.00004 -0.00022 -0.00026 2.02898 A13 2.18478 0.00009 0.00001 0.00027 0.00028 2.18507 A14 2.02690 -0.00006 0.00001 -0.00016 -0.00015 2.02674 A15 2.06853 0.00010 -0.00002 -0.00012 -0.00014 2.06840 A16 2.17041 0.00001 -0.00002 0.00004 0.00002 2.17044 A17 2.09284 0.00001 0.00001 0.00014 0.00016 2.09300 A18 2.01993 -0.00002 0.00000 -0.00019 -0.00018 2.01974 A19 1.89388 0.00001 -0.00001 0.00005 0.00004 1.89392 A20 1.90860 0.00001 -0.00006 0.00017 0.00011 1.90871 A21 1.91998 0.00000 0.00003 0.00001 0.00004 1.92001 A22 1.92267 -0.00000 -0.00002 0.00004 0.00002 1.92270 A23 1.94646 -0.00003 0.00005 -0.00031 -0.00025 1.94620 A24 1.87211 0.00000 0.00001 0.00004 0.00005 1.87216 A25 1.87635 -0.00001 -0.00002 -0.00003 -0.00005 1.87630 D1 2.09340 0.00000 0.00006 0.00009 0.00015 2.09355 D2 -1.04377 0.00001 -0.00008 0.00039 0.00031 -1.04347 D3 -2.12196 0.00000 0.00006 0.00009 0.00015 -2.12181 D4 1.02405 0.00001 -0.00008 0.00038 0.00031 1.02435 D5 -0.01290 -0.00000 0.00006 0.00001 0.00008 -0.01282 D6 3.13311 0.00000 -0.00008 0.00031 0.00023 3.13334 D7 3.11892 0.00091 -0.00005 0.00024 0.00019 3.11911 D8 0.07591 -0.00091 -0.00017 -0.00014 -0.00030 0.07561 D9 -0.02716 0.00090 0.00009 -0.00006 0.00003 -0.02713 D10 -3.07017 -0.00091 -0.00003 -0.00043 -0.00046 -3.07063 D11 1.00531 -0.00359 -0.00000 0.00000 -0.00000 1.00531 D12 -2.22068 -0.00182 0.00008 -0.00020 -0.00012 -2.22079 D13 -2.23269 -0.00180 0.00012 0.00037 0.00049 -2.23220 D14 0.82451 -0.00003 0.00020 0.00018 0.00038 0.82488 D15 3.10577 0.00088 0.00006 -0.00086 -0.00080 3.10497 D16 -0.03185 0.00089 0.00008 -0.00043 -0.00035 -0.03220 D17 0.05041 -0.00092 -0.00002 -0.00066 -0.00068 0.04973 D18 -3.08721 -0.00091 -0.00000 -0.00023 -0.00023 -3.08744 D19 2.18386 -0.00001 0.00010 0.00026 0.00036 2.18421 D20 -2.00164 0.00000 0.00003 0.00045 0.00047 -2.00117 D21 0.05014 0.00002 0.00002 0.00061 0.00062 0.05076 D22 -0.96156 -0.00002 0.00008 -0.00015 -0.00008 -0.96164 D23 1.13613 -0.00001 0.00001 0.00003 0.00004 1.13617 D24 -3.09528 0.00001 -0.00000 0.00019 0.00019 -3.09509 D25 2.96393 0.00001 -0.00008 -0.00024 -0.00032 2.96361 D26 0.87502 -0.00002 0.00002 -0.00051 -0.00050 0.87452 D27 -1.20173 -0.00000 -0.00001 -0.00040 -0.00041 -1.20215 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001897 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-8.661211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011762 -0.002440 -0.019148 2 6 0 0.052410 0.237555 1.461011 3 6 0 1.012442 -0.222384 2.274570 4 6 0 1.084353 0.039120 3.721975 5 6 0 0.129228 -0.265438 4.609645 6 6 0 0.240737 -0.031483 6.085596 7 8 0 -0.878930 0.750452 6.507005 8 1 0 -0.882318 0.756108 7.476529 9 1 0 0.245941 -1.002890 6.610903 10 1 0 1.194169 0.470564 6.316838 11 1 0 -0.802088 -0.718138 4.271783 12 1 0 2.029677 0.444875 4.091350 13 1 0 1.858021 -0.759449 1.837810 14 1 0 -0.753926 0.830479 1.894062 15 1 0 -0.933535 -0.532230 -0.296431 16 1 0 -0.017642 0.944783 -0.575529 17 1 0 0.838641 -0.597479 -0.369225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500862 0.000000 3 C 2.521609 1.339807 0.000000 4 C 3.898615 2.493240 1.472595 0.000000 5 C 4.638401 3.189482 2.496897 1.339021 0.000000 6 C 6.110032 4.636231 3.893057 2.510653 1.498533 7 O 6.626424 5.156793 4.736792 3.480929 2.376634 8 H 7.584091 6.109752 5.622094 4.298668 3.207149 9 H 6.710058 5.300711 4.472191 3.183492 2.135999 10 H 6.467049 4.993692 4.105256 2.632777 2.142500 11 H 4.421417 3.089329 2.743565 2.105799 1.089237 12 H 4.611263 3.297157 2.186478 1.093028 2.094011 13 H 2.741795 2.096718 1.092796 2.187774 3.303914 14 H 2.214708 1.090536 2.091258 2.710496 3.058658 15 H 1.098740 2.157141 3.239271 4.532759 5.026950 16 H 1.098556 2.156982 3.247524 4.528042 5.326559 17 H 1.095358 2.159908 2.675921 4.147716 5.040105 6 7 8 9 10 6 C 0.000000 7 O 1.429217 0.000000 8 H 1.953521 0.969546 0.000000 9 H 1.104358 2.085746 2.261935 0.000000 10 H 1.102069 2.100533 2.395458 1.776704 0.000000 11 H 2.202021 2.675608 3.528489 2.578939 3.095206 12 H 2.721074 3.793252 4.476161 3.409675 2.377295 13 H 4.603177 5.618905 6.449925 5.043856 4.692049 14 H 4.393324 4.615331 5.584439 5.158446 4.846191 15 H 6.508451 6.923510 7.879171 7.023100 7.019120 16 H 6.737243 7.137357 8.100549 7.450349 7.014135 17 H 6.507116 7.214534 8.145535 7.016967 6.780158 11 12 13 14 15 11 H 0.000000 12 H 3.066601 0.000000 13 H 3.605844 2.560919 0.000000 14 H 2.837974 3.567241 3.058317 0.000000 15 H 4.573884 5.384048 3.521278 2.586019 0.000000 16 H 5.184312 5.120662 3.499532 2.579545 1.760205 17 H 4.923972 4.733053 2.436467 3.114129 1.774870 16 17 16 H 0.000000 17 H 1.776050 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7058959 0.9060647 0.8459490 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5452166145 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000300 0.000216 0.000134 Rot= 1.000000 -0.000005 -0.000018 -0.000022 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) = -309.824961763 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000658 0.000002986 0.000003771 2 6 -0.001885107 -0.002862331 0.000603632 3 6 0.002097159 0.005995528 -0.001189136 4 6 0.001248977 -0.006270565 0.001068532 5 6 -0.001462894 0.003140201 -0.000486630 6 6 0.000003488 -0.000008047 -0.000001603 7 8 -0.000000639 0.000009267 0.000004229 8 1 -0.000003509 -0.000003357 -0.000000038 9 1 0.000000698 0.000001742 -0.000000571 10 1 -0.000001505 0.000001180 -0.000003233 11 1 0.000001130 -0.000001490 0.000000033 12 1 0.000001263 -0.000003691 -0.000000075 13 1 0.000005094 0.000000526 0.000003160 14 1 -0.000002716 0.000000028 -0.000000509 15 1 -0.000001354 0.000000621 -0.000000623 16 1 0.000001540 -0.000000891 0.000000101 17 1 -0.000000969 -0.000001705 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270565 RMS 0.001456084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003579458 RMS 0.000617066 Search for a local minimum. Step number 4 out of a maximum of 78 on scan point 9 out of 51 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= -9.27D-08 DEPred=-8.66D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.03D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00934 0.01323 0.01740 Eigenvalues --- 0.01990 0.02554 0.03011 0.03193 0.07056 Eigenvalues --- 0.07223 0.07254 0.07430 0.11580 0.12095 Eigenvalues --- 0.13900 0.15543 0.15710 0.16022 0.16186 Eigenvalues --- 0.16377 0.16912 0.17229 0.17789 0.20090 Eigenvalues --- 0.21642 0.22192 0.24497 0.32448 0.32918 Eigenvalues --- 0.33344 0.33742 0.33806 0.34150 0.34253 Eigenvalues --- 0.34651 0.34852 0.34956 0.35464 0.38268 Eigenvalues --- 0.42347 0.53698 0.58025 0.624181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.84423622D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16598 -0.18430 0.01832 Iteration 1 RMS(Cart)= 0.00013606 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83622 -0.00000 -0.00002 0.00000 -0.00002 2.83620 R2 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 R3 2.07597 -0.00000 -0.00000 0.00000 -0.00000 2.07597 R4 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 R5 2.53187 0.00000 -0.00001 0.00001 0.00000 2.53187 R6 2.06081 0.00000 0.00000 0.00001 0.00001 2.06082 R7 2.78280 0.00000 0.00000 -0.00001 -0.00001 2.78279 R8 2.06509 0.00000 0.00001 0.00001 0.00001 2.06510 R9 2.53038 0.00001 0.00001 0.00000 0.00001 2.53039 R10 2.06552 -0.00000 -0.00000 0.00000 0.00000 2.06553 R11 2.83182 -0.00000 0.00001 -0.00002 -0.00001 2.83181 R12 2.05836 -0.00000 -0.00000 0.00000 0.00000 2.05836 R13 2.70083 0.00001 -0.00000 0.00003 0.00003 2.70085 R14 2.08693 -0.00000 0.00001 -0.00001 -0.00001 2.08693 R15 2.08261 -0.00000 -0.00001 0.00000 -0.00001 2.08260 R16 1.83218 -0.00000 0.00000 -0.00000 -0.00000 1.83218 A1 1.94106 -0.00000 0.00001 -0.00001 -0.00000 1.94105 A2 1.94103 0.00000 -0.00002 0.00002 0.00000 1.94103 A3 1.94858 0.00000 0.00000 0.00001 0.00002 1.94860 A4 1.85819 -0.00000 0.00000 -0.00001 -0.00000 1.85818 A5 1.88466 -0.00000 0.00000 -0.00001 -0.00001 1.88465 A6 1.88672 -0.00000 -0.00000 -0.00000 -0.00001 1.88671 A7 2.18290 0.00000 0.00001 0.00001 0.00002 2.18292 A8 2.03415 -0.00000 -0.00001 -0.00001 -0.00002 2.03413 A9 2.06613 0.00000 -0.00000 -0.00000 -0.00000 2.06613 A10 2.17835 0.00005 0.00003 0.00004 0.00007 2.17843 A11 2.07198 0.00014 0.00000 0.00000 0.00000 2.07199 A12 2.02898 -0.00005 -0.00003 -0.00005 -0.00008 2.02891 A13 2.18507 0.00005 0.00004 0.00001 0.00005 2.18512 A14 2.02674 -0.00004 -0.00003 -0.00000 -0.00003 2.02671 A15 2.06840 0.00012 -0.00002 -0.00002 -0.00003 2.06836 A16 2.17044 -0.00000 0.00001 -0.00002 -0.00001 2.17043 A17 2.09300 -0.00000 0.00002 -0.00001 0.00001 2.09301 A18 2.01974 0.00000 -0.00003 0.00003 -0.00000 2.01974 A19 1.89392 0.00000 0.00001 0.00001 0.00002 1.89394 A20 1.90871 -0.00000 0.00004 -0.00005 -0.00001 1.90871 A21 1.92001 -0.00000 -0.00000 -0.00001 -0.00001 1.92000 A22 1.92270 -0.00000 0.00001 -0.00001 0.00001 1.92270 A23 1.94620 -0.00000 -0.00006 0.00004 -0.00002 1.94618 A24 1.87216 0.00000 0.00001 0.00001 0.00002 1.87218 A25 1.87630 0.00000 -0.00000 0.00000 -0.00000 1.87630 D1 2.09355 0.00000 0.00000 0.00014 0.00014 2.09370 D2 -1.04347 0.00000 0.00008 0.00009 0.00017 -1.04330 D3 -2.12181 0.00000 0.00000 0.00014 0.00014 -2.12167 D4 1.02435 0.00000 0.00008 0.00008 0.00016 1.02451 D5 -0.01282 0.00000 -0.00001 0.00015 0.00014 -0.01268 D6 3.13334 0.00000 0.00007 0.00010 0.00016 3.13351 D7 3.11911 0.00090 0.00005 -0.00004 0.00001 3.11912 D8 0.07561 -0.00090 0.00001 0.00003 0.00004 0.07565 D9 -0.02713 0.00090 -0.00003 0.00002 -0.00001 -0.02715 D10 -3.07063 -0.00090 -0.00007 0.00008 0.00002 -3.07062 D11 1.00531 -0.00358 -0.00000 0.00000 -0.00000 1.00531 D12 -2.22079 -0.00181 -0.00005 -0.00008 -0.00013 -2.22092 D13 -2.23220 -0.00181 0.00004 -0.00007 -0.00002 -2.23222 D14 0.82488 -0.00004 -0.00001 -0.00014 -0.00015 0.82473 D15 3.10497 0.00090 -0.00015 0.00007 -0.00009 3.10488 D16 -0.03220 0.00090 -0.00009 0.00003 -0.00005 -0.03226 D17 0.04973 -0.00090 -0.00010 0.00015 0.00004 0.04977 D18 -3.08744 -0.00090 -0.00004 0.00011 0.00007 -3.08737 D19 2.18421 -0.00000 0.00003 -0.00007 -0.00005 2.18417 D20 -2.00117 0.00000 0.00007 -0.00010 -0.00003 -2.00120 D21 0.05076 0.00000 0.00010 -0.00012 -0.00002 0.05074 D22 -0.96164 -0.00000 -0.00004 -0.00004 -0.00008 -0.96171 D23 1.13617 0.00000 0.00000 -0.00007 -0.00006 1.13611 D24 -3.09509 -0.00000 0.00003 -0.00009 -0.00006 -3.09515 D25 2.96361 -0.00000 -0.00003 -0.00031 -0.00034 2.96327 D26 0.87452 -0.00000 -0.00009 -0.00026 -0.00035 0.87418 D27 -1.20215 -0.00000 -0.00006 -0.00029 -0.00036 -1.20251 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.262343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3398 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4726 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0928 -DE/DX = 0.0 ! ! R9 R(4,5) 1.339 -DE/DX = 0.0 ! ! R10 R(4,12) 1.093 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4985 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4292 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2143 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2127 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6455 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4663 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9828 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0708 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.548 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.3807 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.8105 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.7159 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.2522 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 125.195 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.1238 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.5103 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.3569 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9198 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7228 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5136 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3612 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0086 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1624 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5093 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2669 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5042 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 119.9517 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.7863 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.5709 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.6911 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.7348 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.5273 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7118 -DE/DX = 0.0009 ! ! D8 D(1,2,3,13) 4.3321 -DE/DX = -0.0009 ! ! D9 D(14,2,3,4) -1.5546 -DE/DX = 0.0009 ! ! D10 D(14,2,3,13) -175.9343 -DE/DX = -0.0009 ! ! D11 D(2,3,4,5) 57.6 -DE/DX = -0.0036 ! ! D12 D(2,3,4,12) -127.2421 -DE/DX = -0.0018 ! ! D13 D(13,3,4,5) -127.8956 -DE/DX = -0.0018 ! ! D14 D(13,3,4,12) 47.2623 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.9015 -DE/DX = 0.0009 ! ! D16 D(3,4,5,11) -1.8451 -DE/DX = 0.0009 ! ! D17 D(12,4,5,6) 2.8492 -DE/DX = -0.0009 ! ! D18 D(12,4,5,11) -176.8973 -DE/DX = -0.0009 ! ! D19 D(4,5,6,7) 125.1462 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.6584 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 2.9083 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.0977 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.0978 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -177.3355 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.8023 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.1066 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.8781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02256150 RMS(Int)= 0.01082989 Iteration 2 RMS(Cart)= 0.00046290 RMS(Int)= 0.01082700 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.01082700 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082700 Iteration 1 RMS(Cart)= 0.01152976 RMS(Int)= 0.00545997 Iteration 2 RMS(Cart)= 0.00585242 RMS(Int)= 0.00610344 Iteration 3 RMS(Cart)= 0.00295858 RMS(Int)= 0.00683030 Iteration 4 RMS(Cart)= 0.00149260 RMS(Int)= 0.00726795 Iteration 5 RMS(Cart)= 0.00075223 RMS(Int)= 0.00750294 Iteration 6 RMS(Cart)= 0.00037891 RMS(Int)= 0.00762458 Iteration 7 RMS(Cart)= 0.00019081 RMS(Int)= 0.00768661 Iteration 8 RMS(Cart)= 0.00009607 RMS(Int)= 0.00771804 Iteration 9 RMS(Cart)= 0.00004837 RMS(Int)= 0.00773391 Iteration 10 RMS(Cart)= 0.00002435 RMS(Int)= 0.00774191 Iteration 11 RMS(Cart)= 0.00001226 RMS(Int)= 0.00774594 Iteration 12 RMS(Cart)= 0.00000617 RMS(Int)= 0.00774797 Iteration 13 RMS(Cart)= 0.00000311 RMS(Int)= 0.00774899 Iteration 14 RMS(Cart)= 0.00000156 RMS(Int)= 0.00774951 Iteration 15 RMS(Cart)= 0.00000079 RMS(Int)= 0.00774977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003931 -0.002367 -0.037151 2 6 0 0.049691 0.251226 1.441429 3 6 0 0.971857 -0.242185 2.278988 4 6 0 1.046895 0.063936 3.717514 5 6 0 0.121621 -0.272237 4.625282 6 6 0 0.253015 -0.026466 6.097684 7 8 0 -0.887333 0.714460 6.537618 8 1 0 -0.872092 0.724784 7.507006 9 1 0 0.305645 -0.994267 6.627194 10 1 0 1.190976 0.512820 6.307737 11 1 0 -0.798195 -0.761977 4.307960 12 1 0 1.992902 0.479099 4.074507 13 1 0 1.814124 -0.795063 1.855706 14 1 0 -0.737553 0.884670 1.851901 15 1 0 -0.935324 -0.493227 -0.327419 16 1 0 0.051905 0.937894 -0.603443 17 1 0 0.833352 -0.639096 -0.363767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500867 0.000000 3 C 2.521685 1.339907 0.000000 4 C 3.897394 2.491998 1.472650 0.000000 5 C 4.671720 3.227399 2.495776 1.339099 0.000000 6 C 6.139937 4.668958 3.891749 2.510702 1.498545 7 O 6.673514 5.202282 4.744227 3.481006 2.376676 8 H 7.629579 6.153468 5.627375 4.298776 3.207156 9 H 6.744509 5.339375 4.462775 3.183627 2.136082 10 H 6.475500 5.005189 4.104737 2.632776 2.142543 11 H 4.483348 3.156342 2.742261 2.105971 1.089311 12 H 4.592771 3.280411 2.187847 1.093039 2.090348 13 H 2.736435 2.092743 1.092820 2.189258 3.287623 14 H 2.214757 1.090638 2.091480 2.708943 3.125421 15 H 1.098817 2.157148 3.239401 4.538844 5.069045 16 H 1.098671 2.157086 3.247661 4.519345 5.367387 17 H 1.095464 2.159984 2.675981 4.146892 5.052896 6 7 8 9 10 6 C 0.000000 7 O 1.429302 0.000000 8 H 1.953568 0.969563 0.000000 9 H 1.104441 2.085897 2.261917 0.000000 10 H 1.102145 2.100684 2.395710 1.776844 0.000000 11 H 2.202074 2.675665 3.528429 2.579005 3.095321 12 H 2.715888 3.797113 4.477790 3.396153 2.373086 13 H 4.584995 5.612204 6.439168 5.008222 4.681821 14 H 4.453995 4.691200 5.658965 5.236611 4.869494 15 H 6.550723 6.970620 7.928793 7.082209 7.039785 16 H 6.773148 7.206028 8.165695 7.488641 7.017306 17 H 6.516323 7.240303 8.168095 7.019841 6.779659 11 12 13 14 15 11 H 0.000000 12 H 3.063493 0.000000 13 H 3.583135 2.564864 0.000000 14 H 2.957593 3.543988 3.054926 0.000000 15 H 4.645188 5.375582 3.523721 2.585952 0.000000 16 H 5.266319 5.085389 3.486542 2.579688 1.760374 17 H 4.949958 4.721567 2.431523 3.114288 1.775053 16 17 16 H 0.000000 17 H 1.776232 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9864081 0.8945441 0.8387429 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.2179006341 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.24D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.015514 0.005818 0.005674 Rot= 0.999996 -0.001026 -0.000276 -0.002804 Ang= -0.34 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) = -309.823826063 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217934 -0.000233668 -0.000065326 2 6 -0.002474415 -0.003275313 0.001019337 3 6 0.003588590 0.010683567 -0.003458517 4 6 0.002278451 -0.011303196 0.003194334 5 6 -0.002027874 0.003736990 -0.000759628 6 6 -0.000181763 0.000227786 -0.000041483 7 8 0.000087424 -0.000040637 0.000109765 8 1 -0.000017680 0.000022390 -0.000001852 9 1 -0.000000895 0.000012984 -0.000114144 10 1 -0.000038069 -0.000011955 -0.000002713 11 1 -0.000147925 0.000389746 -0.000024850 12 1 -0.000251613 0.001610687 -0.000605448 13 1 -0.000431888 -0.001484915 0.000679754 14 1 -0.000213809 -0.000357813 0.000009495 15 1 0.000077742 0.000021703 -0.000069202 16 1 0.000006676 -0.000032918 0.000118043 17 1 -0.000035018 0.000034562 0.000012436 ------------------------------------------------------------------- Cartesian Forces: Max 0.011303196 RMS 0.002525028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005373537 RMS 0.000972554 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 10 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00934 0.01324 0.01742 Eigenvalues --- 0.01988 0.02566 0.03014 0.03194 0.07056 Eigenvalues --- 0.07223 0.07254 0.07430 0.11578 0.12087 Eigenvalues --- 0.13899 0.15541 0.15656 0.16006 0.16157 Eigenvalues --- 0.16352 0.16911 0.17225 0.17791 0.20097 Eigenvalues --- 0.21642 0.22192 0.24499 0.32449 0.32918 Eigenvalues --- 0.33344 0.33742 0.33806 0.34150 0.34253 Eigenvalues --- 0.34651 0.34852 0.34956 0.35464 0.38266 Eigenvalues --- 0.42347 0.53698 0.58025 0.624171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.95338711D-04 EMin= 2.30151931D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01858612 RMS(Int)= 0.00033493 Iteration 2 RMS(Cart)= 0.00057177 RMS(Int)= 0.00010147 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010147 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001005 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00001070 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001105 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83623 0.00004 0.00000 0.00036 0.00036 2.83659 R2 2.07646 -0.00006 0.00000 -0.00027 -0.00027 2.07619 R3 2.07619 -0.00009 0.00000 -0.00030 -0.00030 2.07589 R4 2.07013 -0.00005 0.00000 -0.00014 -0.00014 2.06999 R5 2.53206 -0.00009 0.00000 -0.00145 -0.00145 2.53060 R6 2.06101 -0.00005 0.00000 -0.00009 -0.00009 2.06092 R7 2.78291 0.00058 0.00000 0.00410 0.00410 2.78701 R8 2.06513 0.00016 0.00000 0.00080 0.00080 2.06593 R9 2.53053 -0.00005 0.00000 -0.00130 -0.00130 2.52923 R10 2.06554 0.00020 0.00000 0.00074 0.00074 2.06629 R11 2.83184 -0.00003 0.00000 0.00019 0.00019 2.83203 R12 2.05850 -0.00004 0.00000 -0.00011 -0.00011 2.05839 R13 2.70099 -0.00003 0.00000 -0.00016 -0.00016 2.70083 R14 2.08709 -0.00007 0.00000 -0.00028 -0.00028 2.08681 R15 2.08275 -0.00004 0.00000 -0.00019 -0.00019 2.08256 R16 1.83221 -0.00000 0.00000 -0.00008 -0.00008 1.83213 A1 1.94098 0.00016 0.00000 0.00033 0.00033 1.94130 A2 1.94104 -0.00015 0.00000 -0.00052 -0.00052 1.94052 A3 1.94857 -0.00000 0.00000 0.00014 0.00014 1.94871 A4 1.85821 0.00000 0.00000 0.00021 0.00021 1.85842 A5 1.88471 -0.00005 0.00000 0.00012 0.00012 1.88483 A6 1.88672 0.00004 0.00000 -0.00028 -0.00028 1.88645 A7 2.18287 0.00001 0.00000 0.00047 0.00047 2.18334 A8 2.03409 -0.00004 0.00000 -0.00015 -0.00015 2.03394 A9 2.06621 0.00004 0.00000 -0.00035 -0.00035 2.06586 A10 2.17624 0.00048 0.00000 0.00209 0.00175 2.17799 A11 2.06534 0.00074 0.00000 0.00703 0.00670 2.07204 A12 2.03113 -0.00078 0.00000 -0.00262 -0.00296 2.02817 A13 2.18315 0.00042 0.00000 0.00124 0.00092 2.18407 A14 2.02873 -0.00069 0.00000 -0.00138 -0.00171 2.02702 A15 2.06232 0.00069 0.00000 0.00602 0.00571 2.06803 A16 2.17039 0.00001 0.00000 0.00007 0.00007 2.17046 A17 2.09306 0.00001 0.00000 -0.00025 -0.00025 2.09281 A18 2.01972 -0.00001 0.00000 0.00020 0.00019 2.01991 A19 1.89388 0.00024 0.00000 0.00044 0.00044 1.89431 A20 1.90873 -0.00016 0.00000 -0.00084 -0.00084 1.90789 A21 1.91998 -0.00004 0.00000 -0.00033 -0.00033 1.91964 A22 1.92272 -0.00002 0.00000 0.00043 0.00043 1.92314 A23 1.94623 -0.00008 0.00000 0.00011 0.00011 1.94634 A24 1.87218 0.00004 0.00000 0.00016 0.00016 1.87234 A25 1.87624 0.00005 0.00000 0.00022 0.00022 1.87646 D1 2.09370 -0.00010 0.00000 0.00042 0.00042 2.09412 D2 -1.04330 0.00013 0.00000 0.00560 0.00560 -1.03770 D3 -2.12168 -0.00009 0.00000 0.00056 0.00056 -2.12112 D4 1.02451 0.00013 0.00000 0.00574 0.00574 1.03025 D5 -0.01268 -0.00015 0.00000 -0.00006 -0.00006 -0.01274 D6 3.13351 0.00007 0.00000 0.00513 0.00513 3.13863 D7 3.08765 0.00166 0.00000 0.02098 0.02107 3.10872 D8 0.10711 -0.00163 0.00000 -0.02838 -0.02847 0.07864 D9 -0.05862 0.00144 0.00000 0.01571 0.01580 -0.04281 D10 -3.03915 -0.00186 0.00000 -0.03365 -0.03374 -3.07289 D11 1.13097 -0.00537 0.00000 0.00000 0.00000 1.13097 D12 -2.15754 -0.00197 0.00000 0.04827 0.04824 -2.10930 D13 -2.16883 -0.00201 0.00000 0.04928 0.04922 -2.11961 D14 0.82585 0.00139 0.00000 0.09755 0.09745 0.92330 D15 3.07337 0.00167 0.00000 0.01918 0.01925 3.09262 D16 -0.06377 0.00146 0.00000 0.01521 0.01528 -0.04848 D17 0.08127 -0.00169 0.00000 -0.02936 -0.02944 0.05184 D18 -3.05586 -0.00190 0.00000 -0.03333 -0.03341 -3.08927 D19 2.18417 -0.00009 0.00000 0.00133 0.00133 2.18550 D20 -2.00120 -0.00006 0.00000 0.00161 0.00161 -1.99959 D21 0.05073 -0.00013 0.00000 0.00112 0.00112 0.05185 D22 -0.96171 0.00011 0.00000 0.00515 0.00515 -0.95656 D23 1.13610 0.00014 0.00000 0.00543 0.00543 1.14153 D24 -3.09515 0.00007 0.00000 0.00494 0.00494 -3.09021 D25 2.96326 -0.00004 0.00000 -0.00150 -0.00150 2.96176 D26 0.87418 0.00002 0.00000 -0.00100 -0.00100 0.87318 D27 -1.20255 0.00003 0.00000 -0.00155 -0.00155 -1.20410 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.065818 0.001800 NO RMS Displacement 0.018806 0.001200 NO Predicted change in Energy=-1.513676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000086 -0.000739 -0.034585 2 6 0 0.059780 0.263206 1.441874 3 6 0 0.979472 -0.237144 2.276802 4 6 0 1.055381 0.058108 3.719772 5 6 0 0.130631 -0.282440 4.625426 6 6 0 0.253382 -0.026495 6.096945 7 8 0 -0.897239 0.703075 6.528763 8 1 0 -0.886404 0.717971 7.498109 9 1 0 0.315902 -0.990799 6.631427 10 1 0 1.184039 0.525093 6.307011 11 1 0 -0.784099 -0.780615 4.306741 12 1 0 1.986341 0.512044 4.070271 13 1 0 1.798865 -0.829893 1.861559 14 1 0 -0.717965 0.907398 1.853603 15 1 0 -0.948533 -0.479148 -0.315050 16 1 0 0.058609 0.934558 -0.607741 17 1 0 0.817340 -0.652178 -0.362183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501060 0.000000 3 C 2.521493 1.339137 0.000000 4 C 3.900342 2.494415 1.474821 0.000000 5 C 4.670347 3.230750 2.497722 1.338411 0.000000 6 C 6.136820 4.668093 3.894235 2.510241 1.498648 7 O 6.661664 5.194787 4.741859 3.481255 2.377068 8 H 7.618634 6.146549 5.626348 4.299044 3.207413 9 H 6.746538 5.345052 4.468901 3.181944 2.135448 10 H 6.472595 5.000210 4.106755 2.632192 2.142314 11 H 4.479954 3.163724 2.743391 2.105154 1.089252 12 H 4.588973 3.268336 2.188972 1.093432 2.093576 13 H 2.742094 2.096525 1.093244 2.189583 3.274396 14 H 2.214794 1.090592 2.090542 2.710837 3.133502 15 H 1.098675 2.157444 3.239361 4.536970 5.060789 16 H 1.098515 2.156766 3.246762 4.526487 5.373296 17 H 1.095390 2.160197 2.676338 4.150124 5.048219 6 7 8 9 10 6 C 0.000000 7 O 1.429219 0.000000 8 H 1.953613 0.969521 0.000000 9 H 1.104292 2.086015 2.261984 0.000000 10 H 1.102043 2.100611 2.396382 1.776748 0.000000 11 H 2.202248 2.674233 3.527189 2.580377 3.095081 12 H 2.720400 3.794168 4.477181 3.407113 2.376314 13 H 4.579570 5.603728 6.432516 4.997671 4.687862 14 H 4.452148 4.683056 5.650196 5.244010 4.857636 15 H 6.539355 6.945362 7.904582 7.079132 7.029086 16 H 6.776014 7.203952 8.163625 7.495248 7.017696 17 H 6.513821 7.229221 8.158692 7.019735 6.782226 11 12 13 14 15 11 H 0.000000 12 H 3.066304 0.000000 13 H 3.557112 2.591206 0.000000 14 H 2.978531 3.518976 3.058215 0.000000 15 H 4.634530 5.369076 3.522618 2.584323 0.000000 16 H 5.272960 5.077249 3.498459 2.581088 1.760275 17 H 4.937606 4.729548 2.437212 3.114345 1.774956 16 17 16 H 0.000000 17 H 1.775867 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8933175 0.8962701 0.8398510 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.2076317929 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.008676 0.004912 -0.002188 Rot= 0.999999 -0.000603 0.000389 -0.001205 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) = -309.823981781 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021162 -0.000019123 -0.000048284 2 6 -0.002434600 -0.003161348 0.000920027 3 6 0.002765765 0.006686888 -0.001689355 4 6 0.001644579 -0.007114101 0.001559505 5 6 -0.001890126 0.003569506 -0.000757706 6 6 -0.000060632 0.000036511 0.000007714 7 8 0.000072999 -0.000070437 -0.000044127 8 1 0.000014607 0.000003881 -0.000000192 9 1 -0.000001403 -0.000000719 0.000037917 10 1 0.000008890 0.000003842 0.000031936 11 1 -0.000009165 0.000005745 0.000011434 12 1 -0.000057414 0.000088029 -0.000051434 13 1 -0.000101998 -0.000054669 0.000022371 14 1 0.000017235 -0.000007071 -0.000027770 15 1 0.000006881 0.000007646 0.000016850 16 1 -0.000000981 0.000014887 -0.000011285 17 1 0.000004201 0.000010533 0.000022398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114101 RMS 0.001684267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153240 RMS 0.000716710 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 10 out of 51 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= -1.56D-04 DEPred=-1.51D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2189D-01 Trust test= 1.03D+00 RLast= 1.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00936 0.01261 0.01739 Eigenvalues --- 0.01998 0.02557 0.03012 0.03191 0.07056 Eigenvalues --- 0.07225 0.07253 0.07433 0.11576 0.12106 Eigenvalues --- 0.13902 0.15565 0.15733 0.16025 0.16191 Eigenvalues --- 0.16391 0.16916 0.17247 0.17792 0.20092 Eigenvalues --- 0.21639 0.22192 0.24508 0.32447 0.32917 Eigenvalues --- 0.33345 0.33742 0.33806 0.34152 0.34254 Eigenvalues --- 0.34653 0.34854 0.34957 0.35467 0.38237 Eigenvalues --- 0.42353 0.53698 0.58030 0.624251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.10110509D-07 EMin= 2.30080913D-03 Quartic linear search produced a step of 0.05975. Iteration 1 RMS(Cart)= 0.00166721 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83659 0.00002 0.00002 0.00011 0.00013 2.83672 R2 2.07619 -0.00001 -0.00002 -0.00002 -0.00004 2.07616 R3 2.07589 0.00002 -0.00002 0.00006 0.00004 2.07593 R4 2.06999 -0.00001 -0.00001 -0.00003 -0.00004 2.06995 R5 2.53060 -0.00008 -0.00009 -0.00012 -0.00021 2.53039 R6 2.06092 -0.00003 -0.00001 -0.00010 -0.00011 2.06081 R7 2.78701 0.00007 0.00025 0.00023 0.00048 2.78749 R8 2.06593 -0.00006 0.00005 -0.00024 -0.00019 2.06574 R9 2.52923 -0.00010 -0.00008 -0.00017 -0.00025 2.52898 R10 2.06629 -0.00003 0.00004 -0.00014 -0.00009 2.06619 R11 2.83203 0.00003 0.00001 0.00013 0.00014 2.83217 R12 2.05839 0.00000 -0.00001 0.00000 -0.00000 2.05838 R13 2.70083 -0.00012 -0.00001 -0.00033 -0.00034 2.70049 R14 2.08681 0.00002 -0.00002 0.00008 0.00006 2.08687 R15 2.08256 0.00002 -0.00001 0.00008 0.00007 2.08263 R16 1.83213 0.00000 -0.00000 0.00000 -0.00000 1.83213 A1 1.94130 -0.00002 0.00002 -0.00012 -0.00010 1.94120 A2 1.94052 0.00001 -0.00003 0.00013 0.00009 1.94062 A3 1.94871 -0.00003 0.00001 -0.00024 -0.00023 1.94848 A4 1.85842 0.00001 0.00001 0.00006 0.00007 1.85849 A5 1.88483 0.00002 0.00001 0.00012 0.00013 1.88496 A6 1.88645 0.00001 -0.00002 0.00008 0.00006 1.88650 A7 2.18334 -0.00006 0.00003 -0.00034 -0.00031 2.18303 A8 2.03394 0.00001 -0.00001 0.00007 0.00006 2.03400 A9 2.06586 0.00005 -0.00002 0.00028 0.00026 2.06612 A10 2.17799 0.00002 0.00010 -0.00047 -0.00038 2.17761 A11 2.07204 0.00019 0.00040 -0.00012 0.00026 2.07229 A12 2.02817 -0.00002 -0.00018 0.00061 0.00041 2.02858 A13 2.18407 0.00004 0.00006 -0.00027 -0.00023 2.18384 A14 2.02702 -0.00007 -0.00010 0.00013 0.00000 2.02702 A15 2.06803 0.00021 0.00034 0.00019 0.00051 2.06854 A16 2.17046 -0.00002 0.00000 -0.00004 -0.00003 2.17043 A17 2.09281 0.00002 -0.00002 0.00008 0.00006 2.09287 A18 2.01991 -0.00001 0.00001 -0.00004 -0.00003 2.01988 A19 1.89431 -0.00003 0.00003 -0.00018 -0.00016 1.89416 A20 1.90789 0.00004 -0.00005 0.00036 0.00031 1.90820 A21 1.91964 0.00003 -0.00002 0.00021 0.00019 1.91984 A22 1.92314 -0.00001 0.00003 -0.00017 -0.00014 1.92300 A23 1.94634 -0.00000 0.00001 -0.00002 -0.00001 1.94633 A24 1.87234 -0.00002 0.00001 -0.00019 -0.00018 1.87217 A25 1.87646 -0.00002 0.00001 -0.00003 -0.00002 1.87644 D1 2.09412 0.00000 0.00003 0.00067 0.00069 2.09481 D2 -1.03770 -0.00001 0.00033 -0.00072 -0.00039 -1.03809 D3 -2.12112 0.00001 0.00003 0.00074 0.00078 -2.12034 D4 1.03025 -0.00001 0.00034 -0.00065 -0.00031 1.02995 D5 -0.01274 0.00000 -0.00000 0.00076 0.00076 -0.01198 D6 3.13863 -0.00001 0.00031 -0.00063 -0.00032 3.13831 D7 3.10872 0.00105 0.00126 -0.00068 0.00058 3.10931 D8 0.07864 -0.00108 -0.00170 -0.00096 -0.00267 0.07598 D9 -0.04281 0.00106 0.00094 0.00073 0.00168 -0.04113 D10 -3.07289 -0.00107 -0.00202 0.00045 -0.00157 -3.07446 D11 1.13097 -0.00415 0.00000 0.00000 0.00000 1.13098 D12 -2.10930 -0.00205 0.00288 0.00065 0.00353 -2.10578 D13 -2.11961 -0.00206 0.00294 0.00023 0.00317 -2.11644 D14 0.92330 0.00004 0.00582 0.00088 0.00670 0.93000 D15 3.09262 0.00105 0.00115 -0.00026 0.00090 3.09352 D16 -0.04848 0.00106 0.00091 0.00077 0.00169 -0.04680 D17 0.05184 -0.00108 -0.00176 -0.00092 -0.00268 0.04916 D18 -3.08927 -0.00108 -0.00200 0.00011 -0.00189 -3.09116 D19 2.18550 0.00001 0.00008 0.00148 0.00156 2.18705 D20 -1.99959 -0.00001 0.00010 0.00137 0.00147 -1.99812 D21 0.05185 0.00001 0.00007 0.00148 0.00155 0.05340 D22 -0.95656 0.00000 0.00031 0.00049 0.00080 -0.95577 D23 1.14153 -0.00001 0.00032 0.00038 0.00071 1.14224 D24 -3.09021 0.00001 0.00029 0.00050 0.00079 -3.08942 D25 2.96176 0.00001 -0.00009 0.00152 0.00143 2.96320 D26 0.87318 -0.00001 -0.00006 0.00130 0.00124 0.87442 D27 -1.20410 0.00002 -0.00009 0.00165 0.00156 -1.20254 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005677 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-7.921438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000323 -0.000528 -0.034196 2 6 0 0.060241 0.263653 1.442261 3 6 0 0.979943 -0.237391 2.276585 4 6 0 1.056067 0.057638 3.719847 5 6 0 0.131174 -0.282826 4.625192 6 6 0 0.253368 -0.026314 6.096733 7 8 0 -0.898531 0.701183 6.528040 8 1 0 -0.887205 0.717503 7.497357 9 1 0 0.317523 -0.990248 6.631756 10 1 0 1.182999 0.527011 6.306954 11 1 0 -0.782990 -0.782028 4.306498 12 1 0 1.985847 0.514302 4.069777 13 1 0 1.797245 -0.832897 1.861433 14 1 0 -0.716208 0.909308 1.853994 15 1 0 -0.949530 -0.477627 -0.314243 16 1 0 0.059666 0.934521 -0.607663 17 1 0 0.816131 -0.653258 -0.361580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501128 0.000000 3 C 2.521256 1.339027 0.000000 4 C 3.900280 2.494295 1.475074 0.000000 5 C 4.669783 3.230281 2.497684 1.338279 0.000000 6 C 6.136229 4.667492 3.894354 2.510171 1.498720 7 O 6.660489 5.193825 4.741778 3.481458 2.376846 8 H 7.617508 6.145553 5.626236 4.298989 3.207349 9 H 6.746517 5.345027 4.469129 3.181623 2.135760 10 H 6.472150 4.999518 4.107240 2.632402 2.142544 11 H 4.479389 3.163595 2.743193 2.105072 1.089250 12 H 4.588302 3.267204 2.189160 1.093382 2.093731 13 H 2.741806 2.096500 1.093143 2.190000 3.273642 14 H 2.214849 1.090535 2.090558 2.710666 3.133493 15 H 1.098656 2.157416 3.239286 4.536829 5.060028 16 H 1.098535 2.156908 3.246409 4.526487 5.373064 17 H 1.095370 2.160079 2.675760 4.149818 5.047205 6 7 8 9 10 6 C 0.000000 7 O 1.429038 0.000000 8 H 1.953438 0.969521 0.000000 9 H 1.104325 2.085780 2.262089 0.000000 10 H 1.102078 2.100472 2.395641 1.776688 0.000000 11 H 2.202290 2.673671 3.527186 2.580952 3.095242 12 H 2.720717 3.794420 4.477056 3.407450 2.376907 13 H 4.579508 5.603377 6.432236 4.997031 4.689275 14 H 4.451550 4.682229 5.649210 5.244418 4.856129 15 H 6.538445 6.943273 7.902742 7.079203 7.028316 16 H 6.775665 7.203530 8.163027 7.495359 7.017112 17 H 6.513030 7.227824 8.157404 7.019183 6.782107 11 12 13 14 15 11 H 0.000000 12 H 3.066426 0.000000 13 H 3.555073 2.593703 0.000000 14 H 2.979908 3.516650 3.058232 0.000000 15 H 4.633750 5.368426 3.522011 2.584431 0.000000 16 H 5.273100 5.075943 3.498483 2.581157 1.760322 17 H 4.936063 4.729519 2.436523 3.114233 1.775006 16 17 16 H 0.000000 17 H 1.775905 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8876308 0.8965075 0.8400100 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.2178134445 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000600 0.000105 -0.000189 Rot= 1.000000 -0.000055 0.000039 -0.000178 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) = -309.823982590 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004580 -0.000012205 -0.000007275 2 6 -0.002372859 -0.003077014 0.000764852 3 6 0.002636288 0.006501968 -0.001448342 4 6 0.001621624 -0.006874711 0.001316237 5 6 -0.001864864 0.003461214 -0.000625538 6 6 -0.000011969 0.000011825 0.000001548 7 8 -0.000006367 -0.000003170 0.000000506 8 1 0.000001104 0.000006502 -0.000000837 9 1 0.000007418 -0.000010637 -0.000004469 10 1 0.000005054 -0.000005576 -0.000001096 11 1 -0.000003951 0.000000044 0.000014002 12 1 -0.000001150 0.000003066 0.000000801 13 1 -0.000006224 -0.000010055 -0.000006196 14 1 -0.000004709 0.000001851 -0.000004512 15 1 0.000002976 0.000001435 -0.000001469 16 1 -0.000001267 0.000002550 0.000001085 17 1 0.000003477 0.000002912 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006874711 RMS 0.001623848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004078785 RMS 0.000703129 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 10 out of 51 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= -8.08D-07 DEPred=-7.92D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00264 0.00917 0.01243 0.01739 Eigenvalues --- 0.01995 0.02566 0.03014 0.03180 0.07059 Eigenvalues --- 0.07229 0.07257 0.07431 0.11621 0.12176 Eigenvalues --- 0.13915 0.15488 0.15702 0.16037 0.16207 Eigenvalues --- 0.16441 0.16940 0.17276 0.17818 0.20092 Eigenvalues --- 0.21510 0.22196 0.24510 0.32433 0.32931 Eigenvalues --- 0.33351 0.33747 0.33807 0.34150 0.34256 Eigenvalues --- 0.34656 0.34853 0.34956 0.35473 0.38350 Eigenvalues --- 0.42444 0.53698 0.57999 0.625551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.69816331D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07782 -0.07782 Iteration 1 RMS(Cart)= 0.00013944 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83672 0.00001 0.00001 0.00002 0.00003 2.83675 R2 2.07616 -0.00000 -0.00000 -0.00001 -0.00001 2.07615 R3 2.07593 0.00000 0.00000 0.00000 0.00001 2.07594 R4 2.06995 0.00000 -0.00000 0.00000 0.00000 2.06995 R5 2.53039 0.00001 -0.00002 0.00003 0.00002 2.53041 R6 2.06081 0.00000 -0.00001 0.00001 0.00001 2.06082 R7 2.78749 -0.00001 0.00004 -0.00005 -0.00001 2.78748 R8 2.06574 0.00000 -0.00001 0.00002 0.00000 2.06574 R9 2.52898 -0.00000 -0.00002 0.00001 -0.00001 2.52897 R10 2.06619 0.00000 -0.00001 0.00001 -0.00000 2.06619 R11 2.83217 -0.00000 0.00001 -0.00002 -0.00001 2.83216 R12 2.05838 -0.00000 -0.00000 -0.00000 -0.00000 2.05838 R13 2.70049 0.00001 -0.00003 0.00003 0.00001 2.70049 R14 2.08687 0.00001 0.00000 0.00002 0.00003 2.08690 R15 2.08263 0.00000 0.00001 0.00000 0.00001 2.08263 R16 1.83213 -0.00000 -0.00000 -0.00000 -0.00000 1.83213 A1 1.94120 0.00000 -0.00001 0.00005 0.00004 1.94124 A2 1.94062 -0.00000 0.00001 -0.00004 -0.00004 1.94058 A3 1.94848 -0.00000 -0.00002 -0.00000 -0.00002 1.94846 A4 1.85849 -0.00000 0.00001 -0.00001 -0.00000 1.85849 A5 1.88496 0.00000 0.00001 0.00002 0.00003 1.88499 A6 1.88650 0.00000 0.00000 -0.00001 -0.00001 1.88650 A7 2.18303 -0.00001 -0.00002 -0.00005 -0.00007 2.18296 A8 2.03400 -0.00000 0.00000 -0.00002 -0.00001 2.03399 A9 2.06612 0.00001 0.00002 0.00006 0.00008 2.06620 A10 2.17761 0.00006 -0.00003 0.00003 0.00000 2.17761 A11 2.07229 0.00017 0.00002 -0.00006 -0.00004 2.07225 A12 2.02858 -0.00005 0.00003 0.00003 0.00006 2.02864 A13 2.18384 0.00005 -0.00002 0.00003 0.00001 2.18385 A14 2.02702 -0.00005 0.00000 0.00000 0.00000 2.02702 A15 2.06854 0.00016 0.00004 -0.00004 0.00000 2.06854 A16 2.17043 -0.00001 -0.00000 -0.00003 -0.00003 2.17040 A17 2.09287 0.00002 0.00000 0.00011 0.00012 2.09299 A18 2.01988 -0.00001 -0.00000 -0.00009 -0.00009 2.01979 A19 1.89416 -0.00000 -0.00001 0.00001 -0.00001 1.89415 A20 1.90820 -0.00001 0.00002 -0.00009 -0.00006 1.90813 A21 1.91984 -0.00000 0.00002 -0.00005 -0.00004 1.91980 A22 1.92300 0.00001 -0.00001 0.00010 0.00009 1.92309 A23 1.94633 0.00000 -0.00000 0.00006 0.00006 1.94639 A24 1.87217 -0.00000 -0.00001 -0.00003 -0.00004 1.87212 A25 1.87644 0.00000 -0.00000 0.00003 0.00003 1.87647 D1 2.09481 -0.00000 0.00005 -0.00019 -0.00014 2.09467 D2 -1.03809 -0.00000 -0.00003 -0.00011 -0.00014 -1.03823 D3 -2.12034 -0.00000 0.00006 -0.00020 -0.00014 -2.12048 D4 1.02995 -0.00000 -0.00002 -0.00012 -0.00014 1.02980 D5 -0.01198 -0.00000 0.00006 -0.00025 -0.00019 -0.01217 D6 3.13831 -0.00000 -0.00003 -0.00017 -0.00019 3.13811 D7 3.10931 0.00103 0.00005 0.00001 0.00006 3.10936 D8 0.07598 -0.00103 -0.00021 -0.00005 -0.00025 0.07572 D9 -0.04113 0.00103 0.00013 -0.00007 0.00006 -0.04107 D10 -3.07446 -0.00103 -0.00012 -0.00013 -0.00025 -3.07471 D11 1.13098 -0.00408 0.00000 0.00000 -0.00000 1.13097 D12 -2.10578 -0.00206 0.00027 -0.00013 0.00014 -2.10564 D13 -2.11644 -0.00206 0.00025 0.00005 0.00030 -2.11614 D14 0.93000 -0.00004 0.00052 -0.00008 0.00044 0.93044 D15 3.09352 0.00103 0.00007 -0.00005 0.00002 3.09354 D16 -0.04680 0.00103 0.00013 -0.00007 0.00006 -0.04674 D17 0.04916 -0.00103 -0.00021 0.00008 -0.00013 0.04903 D18 -3.09116 -0.00103 -0.00015 0.00006 -0.00009 -3.09125 D19 2.18705 -0.00000 0.00012 0.00002 0.00014 2.18719 D20 -1.99812 0.00001 0.00011 0.00009 0.00021 -1.99792 D21 0.05340 -0.00000 0.00012 -0.00003 0.00009 0.05349 D22 -0.95577 -0.00000 0.00006 0.00004 0.00010 -0.95567 D23 1.14224 0.00000 0.00006 0.00011 0.00017 1.14241 D24 -3.08942 -0.00000 0.00006 -0.00001 0.00005 -3.08937 D25 2.96320 0.00000 0.00011 0.00031 0.00042 2.96361 D26 0.87442 0.00001 0.00010 0.00035 0.00045 0.87486 D27 -1.20254 0.00000 0.00012 0.00028 0.00041 -1.20214 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.802817D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4751 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0931 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3383 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0934 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4987 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1043 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2226 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1892 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6396 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4838 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0001 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0787 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5395 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.38 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7676 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.7336 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.2291 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.1249 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.1398 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.5185 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.3566 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9127 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7307 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5272 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3316 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9986 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1797 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5165 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2672 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5121 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.0239 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.4779 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.4866 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0116 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.6863 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.8118 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.1501 -DE/DX = 0.001 ! ! D8 D(1,2,3,13) 4.353 -DE/DX = -0.001 ! ! D9 D(14,2,3,4) -2.3564 -DE/DX = 0.001 ! ! D10 D(14,2,3,13) -176.1535 -DE/DX = -0.001 ! ! D11 D(2,3,4,5) 64.8001 -DE/DX = -0.0041 ! ! D12 D(2,3,4,12) -120.6522 -DE/DX = -0.0021 ! ! D13 D(13,3,4,5) -121.2628 -DE/DX = -0.0021 ! ! D14 D(13,3,4,12) 53.2849 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.2456 -DE/DX = 0.001 ! ! D16 D(3,4,5,11) -2.6812 -DE/DX = 0.001 ! ! D17 D(12,4,5,6) 2.8165 -DE/DX = -0.001 ! ! D18 D(12,4,5,11) -177.1103 -DE/DX = -0.001 ! ! D19 D(4,5,6,7) 125.3089 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.484 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.0597 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.7615 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.4456 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -177.0107 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.7786 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.1003 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.9006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02328691 RMS(Int)= 0.01082886 Iteration 2 RMS(Cart)= 0.00045027 RMS(Int)= 0.01082595 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.01082595 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082595 Iteration 1 RMS(Cart)= 0.01189092 RMS(Int)= 0.00545813 Iteration 2 RMS(Cart)= 0.00603177 RMS(Int)= 0.00610128 Iteration 3 RMS(Cart)= 0.00304782 RMS(Int)= 0.00682765 Iteration 4 RMS(Cart)= 0.00153698 RMS(Int)= 0.00726486 Iteration 5 RMS(Cart)= 0.00077429 RMS(Int)= 0.00749953 Iteration 6 RMS(Cart)= 0.00038987 RMS(Int)= 0.00762096 Iteration 7 RMS(Cart)= 0.00019625 RMS(Int)= 0.00768286 Iteration 8 RMS(Cart)= 0.00009878 RMS(Int)= 0.00771421 Iteration 9 RMS(Cart)= 0.00004971 RMS(Int)= 0.00773003 Iteration 10 RMS(Cart)= 0.00002502 RMS(Int)= 0.00773801 Iteration 11 RMS(Cart)= 0.00001259 RMS(Int)= 0.00774202 Iteration 12 RMS(Cart)= 0.00000634 RMS(Int)= 0.00774405 Iteration 13 RMS(Cart)= 0.00000319 RMS(Int)= 0.00774507 Iteration 14 RMS(Cart)= 0.00000160 RMS(Int)= 0.00774558 Iteration 15 RMS(Cart)= 0.00000081 RMS(Int)= 0.00774584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017575 -0.000733 -0.053305 2 6 0 0.057007 0.276775 1.421458 3 6 0 0.934904 -0.255340 2.281371 4 6 0 1.013900 0.082215 3.715178 5 6 0 0.122019 -0.288827 4.641492 6 6 0 0.266005 -0.021443 6.109132 7 8 0 -0.903135 0.664019 6.562589 8 1 0 -0.871467 0.685349 7.531375 9 1 0 0.378085 -0.980023 6.646087 10 1 0 1.178470 0.567456 6.297177 11 1 0 -0.779404 -0.823486 4.344513 12 1 0 1.944217 0.547450 4.052176 13 1 0 1.748573 -0.865594 1.880704 14 1 0 -0.699017 0.960699 1.808958 15 1 0 -0.945471 -0.438602 -0.349974 16 1 0 0.131664 0.924500 -0.634660 17 1 0 0.811492 -0.692412 -0.355524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501163 0.000000 3 C 2.521315 1.339142 0.000000 4 C 3.898847 2.492920 1.475123 0.000000 5 C 4.704787 3.269977 2.496412 1.338350 0.000000 6 C 6.167477 4.701798 3.892799 2.510201 1.498731 7 O 6.712649 5.244336 4.748940 3.481561 2.376861 8 H 7.667364 6.193552 5.631199 4.299039 3.207406 9 H 6.780179 5.383250 4.459367 3.181640 2.135819 10 H 6.480674 5.011468 4.106460 2.632348 2.142569 11 H 4.544546 3.233328 2.741932 2.105302 1.089321 12 H 4.568088 3.248925 2.190648 1.093390 2.089751 13 H 2.735823 2.092202 1.093161 2.191662 3.255808 14 H 2.214922 1.090633 2.090843 2.709150 3.202915 15 H 1.098727 2.157475 3.239347 4.542670 5.106535 16 H 1.098656 2.157021 3.246607 4.517618 5.413874 17 H 1.095473 2.160147 2.675720 4.148691 5.060476 6 7 8 9 10 6 C 0.000000 7 O 1.429115 0.000000 8 H 1.953502 0.969538 0.000000 9 H 1.104427 2.085994 2.262428 0.000000 10 H 1.102159 2.100678 2.395701 1.776808 0.000000 11 H 2.202280 2.673545 3.527201 2.580994 3.095301 12 H 2.714977 3.797785 4.477936 3.393275 2.372087 13 H 4.559627 5.593864 6.418731 4.959859 4.678020 14 H 4.515238 4.767252 5.731633 5.322064 4.880953 15 H 6.584964 7.000078 7.961432 7.140714 7.050382 16 H 6.811137 7.275923 8.230892 7.529755 7.019519 17 H 6.522234 7.255352 8.181305 7.020906 6.780882 11 12 13 14 15 11 H 0.000000 12 H 3.063175 0.000000 13 H 3.530268 2.598126 0.000000 14 H 3.101422 3.491345 3.054700 0.000000 15 H 4.713164 5.357381 3.523652 2.584525 0.000000 16 H 5.355153 5.039241 3.485095 2.581203 1.760487 17 H 4.963716 4.716794 2.430809 3.114385 1.775210 16 17 16 H 0.000000 17 H 1.776087 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2179263 0.8841231 0.8324141 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8822831656 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.37D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.017835 0.006267 0.006527 Rot= 0.999996 -0.001056 -0.000401 -0.002778 Ang= -0.34 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) = -309.822740311 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244264 -0.000208440 -0.000041363 2 6 -0.002905861 -0.003368039 0.001059269 3 6 0.004255743 0.010933018 -0.003868785 4 6 0.002793889 -0.011677611 0.003564725 5 6 -0.002410464 0.003921965 -0.000786297 6 6 -0.000208611 0.000210709 -0.000052751 7 8 0.000092444 -0.000046382 0.000107592 8 1 -0.000013505 0.000027248 -0.000003213 9 1 -0.000006664 0.000008098 -0.000109637 10 1 -0.000037283 -0.000016124 -0.000000224 11 1 -0.000182189 0.000371666 0.000016939 12 1 -0.000369277 0.001657794 -0.000680137 13 1 -0.000568750 -0.001509317 0.000760909 14 1 -0.000244850 -0.000322943 -0.000028378 15 1 0.000081185 0.000010675 -0.000072259 16 1 -0.000002337 -0.000028953 0.000117547 17 1 -0.000029207 0.000036636 0.000016064 ------------------------------------------------------------------- Cartesian Forces: Max 0.011677611 RMS 0.002654392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005725113 RMS 0.001039198 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 11 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00918 0.01245 0.01740 Eigenvalues --- 0.01994 0.02579 0.03018 0.03181 0.07059 Eigenvalues --- 0.07230 0.07257 0.07432 0.11617 0.12168 Eigenvalues --- 0.13914 0.15462 0.15672 0.16028 0.16179 Eigenvalues --- 0.16390 0.16937 0.17273 0.17820 0.20100 Eigenvalues --- 0.21510 0.22196 0.24512 0.32433 0.32931 Eigenvalues --- 0.33351 0.33747 0.33807 0.34150 0.34256 Eigenvalues --- 0.34656 0.34853 0.34956 0.35473 0.38348 Eigenvalues --- 0.42444 0.53698 0.57999 0.625541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.49657674D-04 EMin= 2.29782603D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02008361 RMS(Int)= 0.00042452 Iteration 2 RMS(Cart)= 0.00068670 RMS(Int)= 0.00012752 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012752 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000937 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000998 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001030 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83679 0.00002 0.00000 0.00073 0.00073 2.83752 R2 2.07629 -0.00006 0.00000 -0.00043 -0.00043 2.07586 R3 2.07616 -0.00009 0.00000 -0.00017 -0.00017 2.07599 R4 2.07014 -0.00005 0.00000 -0.00014 -0.00014 2.07001 R5 2.53061 -0.00002 0.00000 -0.00140 -0.00140 2.52921 R6 2.06100 -0.00004 0.00000 -0.00005 -0.00005 2.06095 R7 2.78758 0.00071 0.00000 0.00456 0.00456 2.79213 R8 2.06577 0.00014 0.00000 0.00067 0.00067 2.06644 R9 2.52911 0.00003 0.00000 -0.00159 -0.00159 2.52753 R10 2.06621 0.00018 0.00000 0.00062 0.00062 2.06683 R11 2.83219 -0.00004 0.00000 0.00009 0.00009 2.83228 R12 2.05852 -0.00004 0.00000 -0.00010 -0.00010 2.05842 R13 2.70064 -0.00004 0.00000 -0.00035 -0.00035 2.70029 R14 2.08706 -0.00006 0.00000 0.00009 0.00009 2.08715 R15 2.08278 -0.00004 0.00000 -0.00006 -0.00006 2.08272 R16 1.83216 -0.00000 0.00000 -0.00010 -0.00010 1.83206 A1 1.94116 0.00017 0.00000 0.00079 0.00079 1.94196 A2 1.94060 -0.00015 0.00000 -0.00088 -0.00088 1.93972 A3 1.94842 -0.00001 0.00000 -0.00031 -0.00032 1.94811 A4 1.85851 -0.00000 0.00000 0.00021 0.00021 1.85872 A5 1.88505 -0.00005 0.00000 0.00059 0.00059 1.88564 A6 1.88651 0.00004 0.00000 -0.00036 -0.00036 1.88615 A7 2.18292 -0.00001 0.00000 -0.00069 -0.00069 2.18223 A8 2.03394 -0.00008 0.00000 -0.00052 -0.00052 2.03342 A9 2.06629 0.00009 0.00000 0.00118 0.00118 2.06747 A10 2.17527 0.00070 0.00000 0.00316 0.00272 2.17799 A11 2.06510 0.00073 0.00000 0.00628 0.00585 2.07095 A12 2.03101 -0.00092 0.00000 -0.00153 -0.00199 2.02902 A13 2.18171 0.00062 0.00000 0.00229 0.00190 2.18361 A14 2.02920 -0.00083 0.00000 -0.00122 -0.00162 2.02758 A15 2.06196 0.00068 0.00000 0.00590 0.00552 2.06748 A16 2.17037 0.00000 0.00000 -0.00047 -0.00047 2.16990 A17 2.09305 0.00006 0.00000 0.00173 0.00173 2.09478 A18 2.01977 -0.00006 0.00000 -0.00126 -0.00126 2.01851 A19 1.89409 0.00024 0.00000 0.00025 0.00025 1.89434 A20 1.90816 -0.00016 0.00000 -0.00140 -0.00140 1.90676 A21 1.91977 -0.00004 0.00000 -0.00055 -0.00055 1.91923 A22 1.92310 -0.00002 0.00000 0.00130 0.00130 1.92440 A23 1.94644 -0.00007 0.00000 0.00082 0.00082 1.94726 A24 1.87212 0.00004 0.00000 -0.00048 -0.00048 1.87164 A25 1.87641 0.00005 0.00000 0.00051 0.00051 1.87693 D1 2.09468 -0.00010 0.00000 -0.00151 -0.00151 2.09317 D2 -1.03822 0.00012 0.00000 0.00232 0.00232 -1.03590 D3 -2.12048 -0.00009 0.00000 -0.00131 -0.00131 -2.12179 D4 1.02980 0.00013 0.00000 0.00253 0.00253 1.03232 D5 -0.01217 -0.00015 0.00000 -0.00259 -0.00259 -0.01476 D6 3.13811 0.00007 0.00000 0.00124 0.00124 3.13936 D7 3.07793 0.00177 0.00000 0.02250 0.02259 3.10053 D8 0.10714 -0.00174 0.00000 -0.03417 -0.03426 0.07289 D9 -0.07250 0.00155 0.00000 0.01859 0.01868 -0.05381 D10 -3.04329 -0.00196 0.00000 -0.03808 -0.03817 -3.08145 D11 1.25663 -0.00573 0.00000 0.00000 0.00000 1.25664 D12 -2.04228 -0.00211 0.00000 0.05330 0.05327 -1.98901 D13 -2.05275 -0.00213 0.00000 0.05635 0.05631 -1.99644 D14 0.93152 0.00149 0.00000 0.10966 0.10957 1.04109 D15 3.06207 0.00177 0.00000 0.01975 0.01983 3.08189 D16 -0.07821 0.00156 0.00000 0.01733 0.01741 -0.06080 D17 0.08049 -0.00179 0.00000 -0.03388 -0.03396 0.04653 D18 -3.05979 -0.00200 0.00000 -0.03629 -0.03637 -3.09616 D19 2.18720 -0.00009 0.00000 0.00376 0.00376 2.19096 D20 -1.99792 -0.00006 0.00000 0.00466 0.00466 -1.99326 D21 0.05349 -0.00013 0.00000 0.00292 0.00293 0.05642 D22 -0.95566 0.00011 0.00000 0.00608 0.00608 -0.94958 D23 1.14240 0.00013 0.00000 0.00698 0.00698 1.14939 D24 -3.08937 0.00007 0.00000 0.00525 0.00525 -3.08412 D25 2.96361 -0.00003 0.00000 0.00382 0.00382 2.96743 D26 0.87486 0.00002 0.00000 0.00460 0.00460 0.87945 D27 -1.20218 0.00004 0.00000 0.00382 0.00382 -1.19836 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.072008 0.001800 NO RMS Displacement 0.020289 0.001200 NO Predicted change in Energy=-1.800871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014479 0.000633 -0.051266 2 6 0 0.067893 0.289886 1.421191 3 6 0 0.942345 -0.249531 2.278912 4 6 0 1.022047 0.076080 3.717915 5 6 0 0.130940 -0.299152 4.642069 6 6 0 0.266528 -0.021635 6.108679 7 8 0 -0.913495 0.649265 6.555088 8 1 0 -0.883642 0.679601 7.523636 9 1 0 0.391631 -0.976271 6.649863 10 1 0 1.170367 0.580681 6.295692 11 1 0 -0.765032 -0.843276 4.345973 12 1 0 1.933253 0.582953 4.048069 13 1 0 1.726006 -0.903699 1.886851 14 1 0 -0.676878 0.986555 1.807706 15 1 0 -0.956468 -0.425217 -0.338683 16 1 0 0.138720 0.919588 -0.640278 17 1 0 0.796721 -0.704457 -0.352673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501549 0.000000 3 C 2.520564 1.338403 0.000000 4 C 3.902257 2.496210 1.477534 0.000000 5 C 4.704341 3.274904 2.499071 1.337509 0.000000 6 C 6.165139 4.702025 3.895610 2.509204 1.498780 7 O 6.702669 5.239196 4.747384 3.482013 2.376968 8 H 7.658117 6.188468 5.630688 4.298767 3.207922 9 H 6.782456 5.389524 4.465048 3.178236 2.134874 10 H 6.477376 5.006073 4.108012 2.630884 2.142191 11 H 4.544835 3.245331 2.745981 2.105546 1.089271 12 H 4.563478 3.235111 2.191996 1.093718 2.092673 13 H 2.739240 2.095429 1.093514 2.192788 3.240515 14 H 2.214902 1.090607 2.090891 2.713708 3.215467 15 H 1.098497 2.158205 3.238543 4.541125 5.099632 16 H 1.098567 2.156662 3.245661 4.526104 5.421123 17 H 1.095400 2.160209 2.674585 4.150868 5.055195 6 7 8 9 10 6 C 0.000000 7 O 1.428930 0.000000 8 H 1.953645 0.969483 0.000000 9 H 1.104474 2.086793 2.265329 0.000000 10 H 1.102127 2.101065 2.395118 1.776504 0.000000 11 H 2.201441 2.670189 3.525729 2.581369 3.094322 12 H 2.718384 3.793879 4.474797 3.402516 2.373565 13 H 4.553234 5.583108 6.410183 4.946929 4.685082 14 H 4.517170 4.765227 5.727899 5.333000 4.870222 15 H 6.574730 6.977137 7.939899 7.138684 7.039190 16 H 6.815471 7.276917 8.231179 7.536869 7.020457 17 H 6.518928 7.243933 8.171627 7.019508 6.781737 11 12 13 14 15 11 H 0.000000 12 H 3.066533 0.000000 13 H 3.500886 2.631339 0.000000 14 H 3.130312 3.463366 3.058296 0.000000 15 H 4.707167 5.348878 3.518183 2.584233 0.000000 16 H 5.365366 5.031328 3.497174 2.581145 1.760368 17 H 4.953345 4.723946 2.432846 3.114202 1.775343 16 17 16 H 0.000000 17 H 1.775726 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1298407 0.8853255 0.8332540 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8566893453 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.38D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.009269 0.005716 -0.001947 Rot= 0.999999 -0.000722 0.000421 -0.001469 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) = -309.822923116 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069985 0.000124135 0.000051323 2 6 -0.002687043 -0.003155083 0.000818400 3 6 0.002899818 0.006598374 -0.001914711 4 6 0.001989099 -0.007113728 0.001568715 5 6 -0.002283821 0.003549902 -0.000591605 6 6 0.000083978 -0.000044614 0.000013703 7 8 0.000124465 -0.000083840 -0.000037344 8 1 0.000028292 -0.000020375 0.000018658 9 1 -0.000108430 0.000099064 0.000069564 10 1 -0.000065691 0.000051766 0.000056386 11 1 0.000034620 -0.000012111 -0.000115823 12 1 -0.000054371 0.000082351 -0.000072815 13 1 -0.000023663 -0.000004512 0.000123536 14 1 0.000070959 0.000005405 0.000008575 15 1 -0.000035836 -0.000032853 0.000012332 16 1 -0.000006894 -0.000028529 -0.000008854 17 1 -0.000035467 -0.000015349 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113728 RMS 0.001708102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004280278 RMS 0.000740174 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 11 out of 51 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= -1.83D-04 DEPred=-1.80D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.4270D+00 4.7462D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00917 0.01200 0.01741 Eigenvalues --- 0.02000 0.02568 0.03014 0.03197 0.07058 Eigenvalues --- 0.07238 0.07254 0.07435 0.11606 0.12229 Eigenvalues --- 0.13919 0.15447 0.15703 0.16034 0.16198 Eigenvalues --- 0.16439 0.16936 0.17296 0.17830 0.20092 Eigenvalues --- 0.21523 0.22197 0.24509 0.32435 0.32926 Eigenvalues --- 0.33352 0.33745 0.33811 0.34151 0.34257 Eigenvalues --- 0.34661 0.34855 0.34956 0.35477 0.38301 Eigenvalues --- 0.42455 0.53698 0.57994 0.625651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87758553D-06 EMin= 2.29895965D-03 Quartic linear search produced a step of 0.05291. Iteration 1 RMS(Cart)= 0.00248159 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83752 -0.00006 0.00004 -0.00019 -0.00015 2.83736 R2 2.07586 0.00004 -0.00002 0.00015 0.00012 2.07598 R3 2.07599 -0.00002 -0.00001 -0.00006 -0.00007 2.07592 R4 2.07001 -0.00002 -0.00001 -0.00004 -0.00005 2.06996 R5 2.52921 -0.00010 -0.00007 -0.00020 -0.00027 2.52894 R6 2.06095 -0.00004 -0.00000 -0.00014 -0.00014 2.06081 R7 2.79213 0.00010 0.00024 0.00019 0.00043 2.79257 R8 2.06644 -0.00006 0.00004 -0.00018 -0.00015 2.06629 R9 2.52753 0.00006 -0.00008 0.00012 0.00003 2.52756 R10 2.06683 -0.00003 0.00003 -0.00009 -0.00006 2.06677 R11 2.83228 0.00012 0.00000 0.00040 0.00041 2.83269 R12 2.05842 0.00001 -0.00001 0.00002 0.00001 2.05844 R13 2.70029 -0.00018 -0.00002 -0.00042 -0.00044 2.69985 R14 2.08715 -0.00006 0.00000 -0.00020 -0.00020 2.08696 R15 2.08272 -0.00002 -0.00000 -0.00004 -0.00004 2.08268 R16 1.83206 0.00002 -0.00001 0.00004 0.00003 1.83209 A1 1.94196 -0.00005 0.00004 -0.00055 -0.00050 1.94145 A2 1.93972 0.00005 -0.00005 0.00057 0.00052 1.94024 A3 1.94811 0.00001 -0.00002 0.00009 0.00008 1.94818 A4 1.85872 0.00000 0.00001 0.00005 0.00006 1.85878 A5 1.88564 -0.00001 0.00003 -0.00034 -0.00031 1.88533 A6 1.88615 -0.00000 -0.00002 0.00017 0.00015 1.88630 A7 2.18223 0.00009 -0.00004 0.00046 0.00042 2.18265 A8 2.03342 -0.00001 -0.00003 0.00011 0.00008 2.03350 A9 2.06747 -0.00008 0.00006 -0.00056 -0.00050 2.06697 A10 2.17799 0.00007 0.00014 -0.00022 -0.00010 2.17790 A11 2.07095 0.00030 0.00031 0.00053 0.00082 2.07177 A12 2.02902 -0.00017 -0.00011 -0.00032 -0.00045 2.02857 A13 2.18361 0.00007 0.00010 -0.00021 -0.00014 2.18347 A14 2.02758 -0.00011 -0.00009 0.00009 -0.00002 2.02756 A15 2.06748 0.00023 0.00029 0.00024 0.00051 2.06799 A16 2.16990 0.00006 -0.00002 0.00031 0.00029 2.17019 A17 2.09478 -0.00015 0.00009 -0.00110 -0.00100 2.09378 A18 2.01851 0.00010 -0.00007 0.00078 0.00072 2.01922 A19 1.89434 0.00002 0.00001 -0.00005 -0.00004 1.89430 A20 1.90676 0.00010 -0.00007 0.00095 0.00087 1.90764 A21 1.91923 0.00006 -0.00003 0.00069 0.00066 1.91988 A22 1.92440 -0.00013 0.00007 -0.00123 -0.00116 1.92323 A23 1.94726 -0.00007 0.00004 -0.00066 -0.00062 1.94664 A24 1.87164 0.00001 -0.00003 0.00035 0.00033 1.87197 A25 1.87693 -0.00006 0.00003 -0.00035 -0.00032 1.87661 D1 2.09317 -0.00001 -0.00008 0.00030 0.00022 2.09339 D2 -1.03590 -0.00002 0.00012 -0.00070 -0.00058 -1.03647 D3 -2.12179 -0.00000 -0.00007 0.00037 0.00030 -2.12149 D4 1.03232 -0.00001 0.00013 -0.00063 -0.00049 1.03183 D5 -0.01476 0.00003 -0.00014 0.00105 0.00091 -0.01385 D6 3.13936 0.00002 0.00007 0.00005 0.00011 3.13947 D7 3.10053 0.00111 0.00120 0.00098 0.00218 3.10270 D8 0.07289 -0.00105 -0.00181 0.00102 -0.00080 0.07209 D9 -0.05381 0.00112 0.00099 0.00200 0.00299 -0.05082 D10 -3.08145 -0.00104 -0.00202 0.00204 0.00002 -3.08143 D11 1.25664 -0.00428 0.00000 0.00000 0.00000 1.25664 D12 -1.98901 -0.00210 0.00282 0.00130 0.00412 -1.98489 D13 -1.99644 -0.00213 0.00298 0.00001 0.00298 -1.99346 D14 1.04109 0.00005 0.00580 0.00131 0.00710 1.04819 D15 3.08189 0.00111 0.00105 0.00070 0.00176 3.08365 D16 -0.06080 0.00111 0.00092 0.00173 0.00265 -0.05815 D17 0.04653 -0.00110 -0.00180 -0.00062 -0.00242 0.04411 D18 -3.09616 -0.00110 -0.00192 0.00041 -0.00152 -3.09768 D19 2.19096 0.00002 0.00020 0.00041 0.00061 2.19156 D20 -1.99326 -0.00006 0.00025 -0.00056 -0.00031 -1.99357 D21 0.05642 0.00005 0.00015 0.00083 0.00099 0.05741 D22 -0.94958 0.00001 0.00032 -0.00057 -0.00025 -0.94983 D23 1.14939 -0.00007 0.00037 -0.00154 -0.00117 1.14822 D24 -3.08412 0.00005 0.00028 -0.00015 0.00013 -3.08399 D25 2.96743 0.00000 0.00020 -0.00031 -0.00010 2.96732 D26 0.87945 -0.00006 0.00024 -0.00070 -0.00045 0.87900 D27 -1.19836 0.00005 0.00020 0.00009 0.00030 -1.19807 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007262 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-1.434425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013516 0.000762 -0.050839 2 6 0 0.069382 0.290789 1.421292 3 6 0 0.943638 -0.249358 2.278527 4 6 0 1.023518 0.075577 3.717908 5 6 0 0.132207 -0.299888 4.641796 6 6 0 0.266353 -0.021511 6.108596 7 8 0 -0.914836 0.647666 6.553765 8 1 0 -0.885524 0.678237 7.522340 9 1 0 0.391619 -0.975226 6.651153 10 1 0 1.168765 0.582576 6.296656 11 1 0 -0.762381 -0.845692 4.344577 12 1 0 1.933154 0.585543 4.047528 13 1 0 1.725559 -0.905918 1.887213 14 1 0 -0.673035 0.989589 1.808278 15 1 0 -0.958891 -0.423268 -0.336257 16 1 0 0.138924 0.918755 -0.641035 17 1 0 0.793448 -0.706628 -0.352754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501468 0.000000 3 C 2.520641 1.338258 0.000000 4 C 3.902455 2.496225 1.477763 0.000000 5 C 4.703754 3.274828 2.499203 1.337527 0.000000 6 C 6.164662 4.701824 3.896159 2.509604 1.498996 7 O 6.700829 5.238161 4.747235 3.482325 2.376927 8 H 7.656389 6.187468 5.630617 4.298994 3.207809 9 H 6.783230 5.390555 4.466707 3.179215 2.135624 10 H 6.477948 5.006292 4.109521 2.632126 2.142839 11 H 4.542927 3.244845 2.744937 2.104967 1.089279 12 H 4.563287 3.233828 2.192160 1.093688 2.092978 13 H 2.740293 2.095737 1.093435 2.192633 3.239409 14 H 2.214824 1.090533 2.090395 2.713006 3.215586 15 H 1.098563 2.157823 3.238357 4.540380 5.097719 16 H 1.098530 2.156935 3.245904 4.527013 5.421572 17 H 1.095375 2.160173 2.674938 4.151514 5.054524 6 7 8 9 10 6 C 0.000000 7 O 1.428699 0.000000 8 H 1.953239 0.969501 0.000000 9 H 1.104370 2.085687 2.263626 0.000000 10 H 1.102105 2.100414 2.394067 1.776618 0.000000 11 H 2.202119 2.670930 3.526429 2.582399 3.095139 12 H 2.719327 3.794224 4.475250 3.404584 2.375474 13 H 4.553189 5.582295 6.409521 4.947658 4.687091 14 H 4.516360 4.763930 5.726483 5.333613 4.868617 15 H 6.572576 6.972893 7.935758 7.138097 7.038053 16 H 6.816000 7.276609 8.230920 7.538370 7.021763 17 H 6.518915 7.242399 8.170307 7.020564 6.783625 11 12 13 14 15 11 H 0.000000 12 H 3.066363 0.000000 13 H 3.497444 2.633346 0.000000 14 H 3.131941 3.459728 3.058174 0.000000 15 H 4.703963 5.347822 3.518955 2.583971 0.000000 16 H 5.364882 5.031194 3.498412 2.581361 1.760429 17 H 4.950239 4.725581 2.434338 3.114126 1.775177 16 17 16 H 0.000000 17 H 1.775775 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1162632 0.8855842 0.8334112 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8594311259 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.38D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001137 0.000241 -0.000412 Rot= 1.000000 -0.000055 0.000048 -0.000182 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) = -309.822924493 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012251 0.000035788 0.000021860 2 6 -0.002649553 -0.002995380 0.000786404 3 6 0.002912491 0.006314709 -0.001644868 4 6 0.001882599 -0.006760193 0.001489872 5 6 -0.002121885 0.003443176 -0.000599014 6 6 0.000035611 -0.000057726 -0.000017861 7 8 -0.000061995 0.000051428 0.000014383 8 1 -0.000005387 -0.000002142 -0.000005187 9 1 0.000016810 -0.000002739 -0.000020629 10 1 0.000003982 -0.000002398 -0.000031529 11 1 -0.000000845 0.000005298 -0.000012117 12 1 -0.000002116 -0.000001434 -0.000019797 13 1 0.000005111 -0.000008278 0.000028902 14 1 -0.000016306 -0.000000897 0.000006059 15 1 -0.000006401 -0.000003769 0.000002131 16 1 -0.000000718 -0.000006647 0.000003404 17 1 -0.000003649 -0.000008797 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760193 RMS 0.001632229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004196793 RMS 0.000723563 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 11 out of 51 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-06 DEPred=-1.43D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 1.4270D+00 3.3062D-02 Trust test= 9.60D-01 RLast= 1.10D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00922 0.01167 0.01741 Eigenvalues --- 0.01991 0.02565 0.03026 0.03227 0.07137 Eigenvalues --- 0.07231 0.07253 0.07436 0.11794 0.12635 Eigenvalues --- 0.13885 0.14883 0.15624 0.16020 0.16162 Eigenvalues --- 0.16364 0.16966 0.17281 0.17833 0.20091 Eigenvalues --- 0.21423 0.22225 0.24524 0.32379 0.33099 Eigenvalues --- 0.33499 0.33788 0.33895 0.34180 0.34380 Eigenvalues --- 0.34716 0.34853 0.35041 0.35481 0.38121 Eigenvalues --- 0.43599 0.53700 0.58032 0.626811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.37444462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03390 -0.03390 Iteration 1 RMS(Cart)= 0.00022358 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83736 -0.00003 -0.00001 -0.00009 -0.00009 2.83727 R2 2.07598 0.00001 0.00000 0.00002 0.00002 2.07601 R3 2.07592 -0.00001 -0.00000 -0.00002 -0.00002 2.07590 R4 2.06996 0.00000 -0.00000 0.00001 0.00001 2.06997 R5 2.52894 0.00001 -0.00001 0.00001 -0.00000 2.52894 R6 2.06081 0.00001 -0.00000 0.00004 0.00003 2.06084 R7 2.79257 0.00003 0.00001 0.00011 0.00012 2.79269 R8 2.06629 -0.00000 -0.00001 -0.00000 -0.00001 2.06628 R9 2.52756 -0.00001 0.00000 -0.00002 -0.00002 2.52754 R10 2.06677 -0.00001 -0.00000 -0.00002 -0.00002 2.06675 R11 2.83269 -0.00006 0.00001 -0.00018 -0.00017 2.83252 R12 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R13 2.69985 0.00008 -0.00001 0.00019 0.00018 2.70003 R14 2.08696 -0.00001 -0.00001 -0.00002 -0.00002 2.08693 R15 2.08268 -0.00000 -0.00000 -0.00001 -0.00002 2.08266 R16 1.83209 -0.00001 0.00000 -0.00001 -0.00001 1.83208 A1 1.94145 -0.00001 -0.00002 -0.00006 -0.00007 1.94138 A2 1.94024 0.00000 0.00002 0.00002 0.00004 1.94028 A3 1.94818 0.00000 0.00000 0.00003 0.00003 1.94822 A4 1.85878 0.00000 0.00000 0.00001 0.00001 1.85879 A5 1.88533 -0.00000 -0.00001 -0.00004 -0.00005 1.88528 A6 1.88630 0.00000 0.00001 0.00003 0.00004 1.88634 A7 2.18265 0.00002 0.00001 0.00009 0.00010 2.18275 A8 2.03350 -0.00001 0.00000 -0.00005 -0.00004 2.03346 A9 2.06697 -0.00001 -0.00002 -0.00004 -0.00006 2.06691 A10 2.17790 0.00005 -0.00000 -0.00003 -0.00003 2.17786 A11 2.07177 0.00022 0.00003 0.00022 0.00025 2.07202 A12 2.02857 -0.00008 -0.00002 -0.00019 -0.00020 2.02837 A13 2.18347 0.00004 -0.00000 -0.00003 -0.00004 2.18343 A14 2.02756 -0.00007 -0.00000 -0.00010 -0.00010 2.02745 A15 2.06799 0.00020 0.00002 0.00014 0.00015 2.06814 A16 2.17019 -0.00001 0.00001 -0.00003 -0.00002 2.17017 A17 2.09378 -0.00001 -0.00003 -0.00005 -0.00008 2.09370 A18 2.01922 0.00002 0.00002 0.00007 0.00010 2.01932 A19 1.89430 -0.00001 -0.00000 -0.00005 -0.00005 1.89425 A20 1.90764 -0.00001 0.00003 -0.00007 -0.00004 1.90760 A21 1.91988 -0.00003 0.00002 -0.00030 -0.00028 1.91960 A22 1.92323 0.00003 -0.00004 0.00030 0.00026 1.92349 A23 1.94664 0.00002 -0.00002 0.00007 0.00005 1.94669 A24 1.87197 0.00001 0.00001 0.00005 0.00007 1.87204 A25 1.87661 0.00001 -0.00001 0.00003 0.00002 1.87662 D1 2.09339 -0.00000 0.00001 0.00028 0.00029 2.09368 D2 -1.03647 0.00000 -0.00002 0.00039 0.00037 -1.03610 D3 -2.12149 -0.00000 0.00001 0.00027 0.00029 -2.12121 D4 1.03183 0.00000 -0.00002 0.00039 0.00037 1.03220 D5 -0.01385 0.00001 0.00003 0.00035 0.00038 -0.01347 D6 3.13947 0.00001 0.00000 0.00046 0.00047 3.13994 D7 3.10270 0.00105 0.00007 -0.00011 -0.00003 3.10267 D8 0.07209 -0.00106 -0.00003 -0.00019 -0.00022 0.07188 D9 -0.05082 0.00105 0.00010 -0.00022 -0.00012 -0.05094 D10 -3.08143 -0.00106 0.00000 -0.00030 -0.00030 -3.08174 D11 1.25664 -0.00420 0.00000 0.00000 -0.00000 1.25664 D12 -1.98489 -0.00212 0.00014 0.00002 0.00017 -1.98473 D13 -1.99346 -0.00212 0.00010 0.00010 0.00020 -1.99326 D14 1.04819 -0.00004 0.00024 0.00013 0.00037 1.04856 D15 3.08365 0.00105 0.00006 -0.00004 0.00002 3.08367 D16 -0.05815 0.00105 0.00009 -0.00011 -0.00002 -0.05817 D17 0.04411 -0.00105 -0.00008 -0.00006 -0.00014 0.04397 D18 -3.09768 -0.00106 -0.00005 -0.00013 -0.00018 -3.09786 D19 2.19156 -0.00001 0.00002 -0.00004 -0.00002 2.19154 D20 -1.99357 0.00001 -0.00001 0.00025 0.00024 -1.99334 D21 0.05741 -0.00000 0.00003 0.00010 0.00013 0.05754 D22 -0.94983 -0.00001 -0.00001 0.00003 0.00002 -0.94981 D23 1.14822 0.00001 -0.00004 0.00031 0.00027 1.14849 D24 -3.08399 -0.00000 0.00000 0.00016 0.00017 -3.08382 D25 2.96732 0.00001 -0.00000 -0.00000 -0.00001 2.96731 D26 0.87900 0.00001 -0.00002 -0.00006 -0.00008 0.87892 D27 -1.19807 -0.00003 0.00001 -0.00037 -0.00036 -1.19843 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-6.753937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5015 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3383 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3375 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(5,6) 1.499 -DE/DX = -0.0001 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4287 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.237 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1676 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6227 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0216 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0568 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5111 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.4288 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7842 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.7036 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.2287 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 125.1036 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.1704 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.4869 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.3426 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9646 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6929 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5356 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.2994 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0012 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1931 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5343 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.256 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5216 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 119.9424 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.3856 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.5525 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.1195 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.7937 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.8783 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.7719 -DE/DX = 0.001 ! ! D8 D(1,2,3,13) 4.1306 -DE/DX = -0.0011 ! ! D9 D(14,2,3,4) -2.9119 -DE/DX = 0.001 ! ! D10 D(14,2,3,13) -176.5532 -DE/DX = -0.0011 ! ! D11 D(2,3,4,5) 72.0001 -DE/DX = -0.0042 ! ! D12 D(2,3,4,12) -113.726 -DE/DX = -0.0021 ! ! D13 D(13,3,4,5) -114.2169 -DE/DX = -0.0021 ! ! D14 D(13,3,4,12) 60.057 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.6801 -DE/DX = 0.0011 ! ! D16 D(3,4,5,11) -3.3316 -DE/DX = 0.0011 ! ! D17 D(12,4,5,6) 2.5276 -DE/DX = -0.0011 ! ! D18 D(12,4,5,11) -177.4841 -DE/DX = -0.0011 ! ! D19 D(4,5,6,7) 125.5674 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.2233 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.2892 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.4213 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.7879 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.6995 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.0149 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.3628 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.6442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02399865 RMS(Int)= 0.01082787 Iteration 2 RMS(Cart)= 0.00044001 RMS(Int)= 0.01082493 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.01082493 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082493 Iteration 1 RMS(Cart)= 0.01223840 RMS(Int)= 0.00545642 Iteration 2 RMS(Cart)= 0.00620352 RMS(Int)= 0.00609925 Iteration 3 RMS(Cart)= 0.00313304 RMS(Int)= 0.00682521 Iteration 4 RMS(Cart)= 0.00157934 RMS(Int)= 0.00726207 Iteration 5 RMS(Cart)= 0.00079538 RMS(Int)= 0.00749650 Iteration 6 RMS(Cart)= 0.00040037 RMS(Int)= 0.00761776 Iteration 7 RMS(Cart)= 0.00020148 RMS(Int)= 0.00767956 Iteration 8 RMS(Cart)= 0.00010138 RMS(Int)= 0.00771085 Iteration 9 RMS(Cart)= 0.00005101 RMS(Int)= 0.00772665 Iteration 10 RMS(Cart)= 0.00002567 RMS(Int)= 0.00773460 Iteration 11 RMS(Cart)= 0.00001291 RMS(Int)= 0.00773861 Iteration 12 RMS(Cart)= 0.00000650 RMS(Int)= 0.00774063 Iteration 13 RMS(Cart)= 0.00000327 RMS(Int)= 0.00774164 Iteration 14 RMS(Cart)= 0.00000164 RMS(Int)= 0.00774215 Iteration 15 RMS(Cart)= 0.00000083 RMS(Int)= 0.00774241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033434 0.000316 -0.070689 2 6 0 0.065755 0.303124 1.399543 3 6 0 0.894397 -0.265325 2.283541 4 6 0 0.976838 0.099947 3.713191 5 6 0 0.121613 -0.305040 4.658577 6 6 0 0.279317 -0.016820 6.121052 7 8 0 -0.915400 0.609873 6.591771 8 1 0 -0.864866 0.644882 7.559338 9 1 0 0.452602 -0.963409 6.663034 10 1 0 1.162901 0.621000 6.286125 11 1 0 -0.758862 -0.884559 4.383610 12 1 0 1.886997 0.617481 4.029282 13 1 0 1.672852 -0.935093 1.907983 14 1 0 -0.654950 1.037480 1.761213 15 1 0 -0.949456 -0.383915 -0.376198 16 1 0 0.213441 0.905747 -0.666337 17 1 0 0.788803 -0.743683 -0.346293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501439 0.000000 3 C 2.520758 1.338370 0.000000 4 C 3.900985 2.494859 1.477877 0.000000 5 C 4.739934 3.315763 2.497913 1.337602 0.000000 6 C 6.196645 4.737153 3.894428 2.509574 1.498925 7 O 6.757235 5.293014 4.754176 3.482357 2.376910 8 H 7.709715 6.239064 5.635381 4.299031 3.207788 9 H 6.815239 5.427531 4.456733 3.179170 2.135615 10 H 6.486141 5.018312 4.108327 2.631749 2.142602 11 H 4.609936 3.315907 2.743539 2.105081 1.089351 12 H 4.541624 3.214229 2.193676 1.093684 2.088932 13 H 2.734561 2.091520 1.093446 2.194202 3.220106 14 H 2.214823 1.090642 2.090600 2.711443 3.286355 15 H 1.098655 2.157761 3.238529 4.546189 5.148045 16 H 1.098638 2.157041 3.246058 4.518004 5.461607 17 H 1.095479 2.160219 2.675071 4.150480 5.068163 6 7 8 9 10 6 C 0.000000 7 O 1.428870 0.000000 8 H 1.953374 0.969517 0.000000 9 H 1.104446 2.086078 2.263997 0.000000 10 H 1.102172 2.100686 2.394469 1.776777 0.000000 11 H 2.202157 2.670919 3.526425 2.582564 3.095068 12 H 2.713388 3.797346 4.476024 3.390184 2.370162 13 H 4.531569 5.569905 6.393290 4.909208 4.674356 14 H 4.581769 4.856437 5.815192 5.409074 4.894168 15 H 6.622605 7.038563 8.002394 7.200859 7.061052 16 H 6.850118 7.351324 8.300152 7.567735 7.022769 17 H 6.527975 7.271393 8.195226 7.020825 6.781687 11 12 13 14 15 11 H 0.000000 12 H 3.063045 0.000000 13 H 3.470521 2.637471 0.000000 14 H 3.252998 3.432497 3.054710 0.000000 15 H 4.789858 5.334465 3.521048 2.583722 0.000000 16 H 5.445414 4.993268 3.485068 2.581560 1.760608 17 H 4.978664 4.712160 2.428979 3.114249 1.775351 16 17 16 H 0.000000 17 H 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4984868 0.8725936 0.8255435 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.5207857924 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.43D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.020063 0.006517 0.007308 Rot= 0.999996 -0.001061 -0.000528 -0.002742 Ang= -0.34 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) = -309.821671994 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263549 -0.000179438 -0.000012105 2 6 -0.003138884 -0.003156275 0.001001515 3 6 0.004737419 0.010494457 -0.004012181 4 6 0.003192134 -0.011348586 0.003692488 5 6 -0.002643491 0.003761835 -0.000719569 6 6 -0.000212729 0.000176297 -0.000085064 7 8 0.000085462 -0.000025620 0.000117093 8 1 -0.000018474 0.000019325 -0.000003641 9 1 -0.000013132 0.000012773 -0.000102192 10 1 -0.000034397 -0.000016726 -0.000003944 11 1 -0.000205944 0.000342168 0.000031383 12 1 -0.000517052 0.001690476 -0.000750175 13 1 -0.000737034 -0.001505369 0.000831826 14 1 -0.000274778 -0.000279518 -0.000043546 15 1 0.000081612 0.000005398 -0.000076627 16 1 -0.000007085 -0.000024598 0.000116242 17 1 -0.000030078 0.000033400 0.000018499 ------------------------------------------------------------------- Cartesian Forces: Max 0.011348586 RMS 0.002625359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005693651 RMS 0.001041117 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 12 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00922 0.01169 0.01742 Eigenvalues --- 0.01990 0.02578 0.03030 0.03227 0.07138 Eigenvalues --- 0.07231 0.07253 0.07436 0.11785 0.12632 Eigenvalues --- 0.13882 0.14831 0.15621 0.15995 0.16128 Eigenvalues --- 0.16346 0.16965 0.17275 0.17835 0.20098 Eigenvalues --- 0.21421 0.22225 0.24527 0.32379 0.33099 Eigenvalues --- 0.33499 0.33788 0.33896 0.34180 0.34380 Eigenvalues --- 0.34716 0.34853 0.35041 0.35481 0.38117 Eigenvalues --- 0.43599 0.53700 0.58032 0.626801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.17209404D-04 EMin= 2.29832130D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02421792 RMS(Int)= 0.00055083 Iteration 2 RMS(Cart)= 0.00085507 RMS(Int)= 0.00016426 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00016426 Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00001293 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00001618 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00001723 Iteration 5 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001779 Iteration 6 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83731 -0.00001 0.00000 -0.00038 -0.00038 2.83693 R2 2.07616 -0.00005 0.00000 -0.00007 -0.00007 2.07608 R3 2.07612 -0.00008 0.00000 -0.00044 -0.00044 2.07568 R4 2.07016 -0.00005 0.00000 -0.00012 -0.00012 2.07004 R5 2.52915 0.00006 0.00000 -0.00170 -0.00170 2.52745 R6 2.06101 -0.00002 0.00000 0.00010 0.00010 2.06111 R7 2.79278 0.00075 0.00000 0.00615 0.00615 2.79893 R8 2.06631 0.00011 0.00000 0.00035 0.00035 2.06666 R9 2.52770 0.00011 0.00000 -0.00154 -0.00154 2.52616 R10 2.06676 0.00015 0.00000 0.00028 0.00028 2.06705 R11 2.83256 -0.00006 0.00000 -0.00081 -0.00081 2.83175 R12 2.05858 -0.00002 0.00000 0.00000 0.00000 2.05858 R13 2.70017 -0.00002 0.00000 0.00055 0.00055 2.70073 R14 2.08710 -0.00006 0.00000 -0.00039 -0.00039 2.08671 R15 2.08280 -0.00004 0.00000 -0.00025 -0.00025 2.08255 R16 1.83212 -0.00000 0.00000 -0.00013 -0.00013 1.83200 A1 1.94130 0.00018 0.00000 -0.00046 -0.00046 1.94085 A2 1.94031 -0.00015 0.00000 0.00015 0.00015 1.94046 A3 1.94817 -0.00002 0.00000 0.00006 0.00006 1.94824 A4 1.85880 -0.00001 0.00000 0.00037 0.00037 1.85917 A5 1.88536 -0.00005 0.00000 -0.00027 -0.00027 1.88509 A6 1.88635 0.00005 0.00000 0.00016 0.00016 1.88650 A7 2.18272 0.00000 0.00000 0.00078 0.00078 2.18350 A8 2.03341 -0.00011 0.00000 -0.00092 -0.00092 2.03249 A9 2.06700 0.00011 0.00000 0.00011 0.00011 2.06710 A10 2.17549 0.00079 0.00000 0.00339 0.00284 2.17833 A11 2.06472 0.00071 0.00000 0.00899 0.00845 2.07318 A12 2.03078 -0.00098 0.00000 -0.00343 -0.00399 2.02679 A13 2.18122 0.00071 0.00000 0.00237 0.00185 2.18307 A14 2.02970 -0.00090 0.00000 -0.00159 -0.00212 2.02758 A15 2.06132 0.00068 0.00000 0.00745 0.00695 2.06827 A16 2.17014 -0.00000 0.00000 -0.00029 -0.00029 2.16985 A17 2.09376 0.00007 0.00000 -0.00015 -0.00015 2.09361 A18 2.01929 -0.00007 0.00000 0.00044 0.00044 2.01972 A19 1.89419 0.00025 0.00000 -0.00019 -0.00019 1.89401 A20 1.90763 -0.00015 0.00000 -0.00047 -0.00047 1.90716 A21 1.91957 -0.00004 0.00000 -0.00184 -0.00184 1.91773 A22 1.92349 -0.00003 0.00000 0.00162 0.00162 1.92511 A23 1.94674 -0.00007 0.00000 0.00032 0.00032 1.94706 A24 1.87204 0.00004 0.00000 0.00054 0.00054 1.87258 A25 1.87657 0.00005 0.00000 0.00012 0.00012 1.87669 D1 2.09369 -0.00010 0.00000 0.00099 0.00099 2.09468 D2 -1.03609 0.00012 0.00000 0.00400 0.00400 -1.03209 D3 -2.12121 -0.00009 0.00000 0.00126 0.00126 -2.11995 D4 1.03220 0.00013 0.00000 0.00426 0.00426 1.03646 D5 -0.01347 -0.00015 0.00000 0.00161 0.00161 -0.01186 D6 3.13994 0.00007 0.00000 0.00461 0.00461 -3.13864 D7 3.07126 0.00180 0.00000 0.02576 0.02591 3.09717 D8 0.10328 -0.00174 0.00000 -0.03711 -0.03726 0.06602 D9 -0.08236 0.00158 0.00000 0.02270 0.02285 -0.05951 D10 -3.05033 -0.00196 0.00000 -0.04018 -0.04033 -3.09066 D11 1.38230 -0.00569 0.00000 0.00000 0.00000 1.38230 D12 -1.92140 -0.00204 0.00000 0.06111 0.06107 -1.86034 D13 -1.92987 -0.00207 0.00000 0.06288 0.06277 -1.86709 D14 1.04962 0.00158 0.00000 0.12399 0.12384 1.17345 D15 3.05222 0.00178 0.00000 0.02279 0.02291 3.07513 D16 -0.08962 0.00158 0.00000 0.02144 0.02156 -0.06806 D17 0.07541 -0.00180 0.00000 -0.03856 -0.03868 0.03674 D18 -3.06642 -0.00200 0.00000 -0.03991 -0.04003 -3.10645 D19 2.19155 -0.00009 0.00000 0.00305 0.00305 2.19460 D20 -1.99334 -0.00006 0.00000 0.00462 0.00462 -1.98872 D21 0.05754 -0.00013 0.00000 0.00392 0.00392 0.06146 D22 -0.94980 0.00010 0.00000 0.00435 0.00435 -0.94546 D23 1.14849 0.00013 0.00000 0.00592 0.00592 1.15441 D24 -3.08382 0.00006 0.00000 0.00522 0.00523 -3.07860 D25 2.96731 -0.00003 0.00000 0.00222 0.00222 2.96953 D26 0.87890 0.00002 0.00000 0.00195 0.00195 0.88086 D27 -1.19848 0.00003 0.00000 0.00001 0.00001 -1.19847 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.076693 0.001800 NO RMS Displacement 0.024547 0.001200 NO Predicted change in Energy=-2.166378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028431 0.002244 -0.067572 2 6 0 0.080468 0.316398 1.399505 3 6 0 0.905505 -0.259568 2.280642 4 6 0 0.988605 0.093152 3.716759 5 6 0 0.133894 -0.316853 4.659292 6 6 0 0.279537 -0.016915 6.120222 7 8 0 -0.927920 0.593265 6.580912 8 1 0 -0.882177 0.637195 7.548287 9 1 0 0.467074 -0.956980 6.668356 10 1 0 1.151512 0.636939 6.283401 11 1 0 -0.737782 -0.908811 4.382789 12 1 0 1.873552 0.657641 4.024482 13 1 0 1.647733 -0.975677 1.916895 14 1 0 -0.625004 1.065405 1.761316 15 1 0 -0.964882 -0.364574 -0.360370 16 1 0 0.221216 0.898594 -0.672451 17 1 0 0.765655 -0.759451 -0.343721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501238 0.000000 3 C 2.520300 1.337469 0.000000 4 C 3.905299 2.498844 1.481132 0.000000 5 C 4.738796 3.321156 2.501329 1.336789 0.000000 6 C 6.192916 4.736654 3.897832 2.508291 1.498496 7 O 6.742867 5.285876 4.751957 3.482320 2.376633 8 H 7.696341 6.231943 5.634543 4.298420 3.207631 9 H 6.818009 5.434312 4.464375 3.175957 2.134739 10 H 6.480664 5.010222 4.109298 2.628668 2.140793 11 H 4.606822 3.327259 2.746076 2.104267 1.089352 12 H 4.536400 3.197203 2.195306 1.093834 2.092614 13 H 2.741638 2.096061 1.093630 2.194620 3.201016 14 H 2.214073 1.090693 2.089907 2.715285 3.299217 15 H 1.098616 2.157230 3.237950 4.544074 5.138735 16 H 1.098403 2.156795 3.245050 4.528001 5.469226 17 H 1.095416 2.160039 2.675205 4.155014 5.062130 6 7 8 9 10 6 C 0.000000 7 O 1.429163 0.000000 8 H 1.953665 0.969451 0.000000 9 H 1.104239 2.087322 2.266307 0.000000 10 H 1.102040 2.101061 2.394958 1.776858 0.000000 11 H 2.202065 2.669106 3.525813 2.584147 3.093720 12 H 2.718094 3.793116 4.473439 3.402243 2.371600 13 H 4.523179 5.554154 6.380782 4.895987 4.681148 14 H 4.581449 4.852132 5.808488 5.418646 4.877382 15 H 6.608141 7.007155 7.972279 7.197530 7.044278 16 H 6.854340 7.350172 8.298575 7.575689 7.022663 17 H 6.524587 7.255934 8.182283 7.021211 6.783623 11 12 13 14 15 11 H 0.000000 12 H 3.066141 0.000000 13 H 3.431586 2.675939 0.000000 14 H 3.283652 3.395730 3.058686 0.000000 15 H 4.779679 5.322459 3.519253 2.581067 0.000000 16 H 5.453608 4.984923 3.500365 2.582080 1.760630 17 H 4.962109 4.724065 2.436227 3.113714 1.775095 16 17 16 H 0.000000 17 H 1.775834 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3698893 0.8744008 0.8268371 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.5037636496 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.44D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.012545 0.005573 -0.002586 Rot= 0.999998 -0.000774 0.000541 -0.001735 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) = -309.821887841 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111752 -0.000259802 -0.000122150 2 6 -0.002819695 -0.002518159 0.001002611 3 6 0.003247709 0.005769599 -0.001198021 4 6 0.001982775 -0.006282561 0.001086877 5 6 -0.002347358 0.003026491 -0.000981949 6 6 -0.000158242 0.000326493 -0.000021812 7 8 0.000310553 -0.000232309 -0.000031369 8 1 0.000009789 -0.000003750 0.000042056 9 1 -0.000102619 0.000027019 0.000146577 10 1 0.000004710 0.000008441 0.000195327 11 1 -0.000002020 -0.000044564 0.000085703 12 1 -0.000041119 0.000067542 0.000028293 13 1 -0.000124868 -0.000040181 -0.000134279 14 1 0.000057286 0.000019856 -0.000045314 15 1 0.000049358 0.000044832 -0.000034371 16 1 0.000019573 0.000050627 -0.000021534 17 1 0.000025919 0.000040426 0.000003354 ------------------------------------------------------------------- Cartesian Forces: Max 0.006282561 RMS 0.001542251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003974676 RMS 0.000692625 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 12 out of 51 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= -2.16D-04 DEPred=-2.17D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.4270D+00 5.3417D-01 Trust test= 9.96D-01 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00922 0.01129 0.01740 Eigenvalues --- 0.01998 0.02565 0.03026 0.03240 0.07144 Eigenvalues --- 0.07231 0.07256 0.07443 0.11771 0.12667 Eigenvalues --- 0.13883 0.15074 0.15614 0.16025 0.16178 Eigenvalues --- 0.16432 0.16955 0.17275 0.17847 0.20091 Eigenvalues --- 0.21414 0.22224 0.24514 0.32380 0.33095 Eigenvalues --- 0.33500 0.33786 0.33895 0.34184 0.34385 Eigenvalues --- 0.34729 0.34852 0.35059 0.35487 0.38203 Eigenvalues --- 0.43638 0.53700 0.58024 0.626781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.28286127D-06 EMin= 2.30007481D-03 Quartic linear search produced a step of 0.04143. Iteration 1 RMS(Cart)= 0.00235299 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83693 0.00020 -0.00002 0.00064 0.00062 2.83755 R2 2.07608 -0.00005 -0.00000 -0.00017 -0.00017 2.07591 R3 2.07568 0.00006 -0.00002 0.00018 0.00017 2.07585 R4 2.07004 -0.00001 -0.00000 -0.00002 -0.00002 2.07001 R5 2.52745 0.00007 -0.00007 0.00024 0.00017 2.52762 R6 2.06111 -0.00004 0.00000 -0.00009 -0.00008 2.06103 R7 2.79893 -0.00023 0.00025 -0.00076 -0.00051 2.79843 R8 2.06666 -0.00001 0.00001 -0.00002 -0.00001 2.06665 R9 2.52616 0.00011 -0.00006 0.00017 0.00011 2.52628 R10 2.06705 0.00001 0.00001 0.00001 0.00002 2.06707 R11 2.83175 0.00035 -0.00003 0.00097 0.00094 2.83268 R12 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 R13 2.70073 -0.00037 0.00002 -0.00081 -0.00079 2.69994 R14 2.08671 0.00003 -0.00002 0.00014 0.00013 2.08684 R15 2.08255 0.00004 -0.00001 0.00014 0.00013 2.08269 R16 1.83200 0.00004 -0.00001 0.00007 0.00006 1.83206 A1 1.94085 0.00008 -0.00002 0.00060 0.00058 1.94143 A2 1.94046 -0.00004 0.00001 -0.00035 -0.00035 1.94012 A3 1.94824 -0.00002 0.00000 -0.00013 -0.00013 1.94811 A4 1.85917 -0.00003 0.00002 -0.00019 -0.00017 1.85900 A5 1.88509 0.00001 -0.00001 0.00035 0.00034 1.88543 A6 1.88650 -0.00001 0.00001 -0.00028 -0.00027 1.88623 A7 2.18350 -0.00014 0.00003 -0.00073 -0.00070 2.18281 A8 2.03249 0.00004 -0.00004 0.00019 0.00016 2.03264 A9 2.06710 0.00009 0.00000 0.00055 0.00055 2.06766 A10 2.17833 0.00005 0.00012 -0.00023 -0.00014 2.17819 A11 2.07318 0.00000 0.00035 -0.00127 -0.00095 2.07223 A12 2.02679 0.00013 -0.00017 0.00168 0.00149 2.02828 A13 2.18307 0.00009 0.00008 -0.00012 -0.00007 2.18301 A14 2.02758 -0.00003 -0.00009 0.00059 0.00048 2.02806 A15 2.06827 0.00010 0.00029 -0.00039 -0.00012 2.06814 A16 2.16985 -0.00001 -0.00001 -0.00007 -0.00008 2.16977 A17 2.09361 0.00009 -0.00001 0.00063 0.00062 2.09423 A18 2.01972 -0.00008 0.00002 -0.00056 -0.00054 2.01918 A19 1.89401 0.00010 -0.00001 0.00040 0.00039 1.89440 A20 1.90716 0.00007 -0.00002 0.00034 0.00033 1.90748 A21 1.91773 0.00018 -0.00008 0.00181 0.00173 1.91946 A22 1.92511 -0.00020 0.00007 -0.00182 -0.00176 1.92335 A23 1.94706 -0.00010 0.00001 -0.00016 -0.00015 1.94691 A24 1.87258 -0.00005 0.00002 -0.00056 -0.00054 1.87204 A25 1.87669 -0.00002 0.00000 -0.00005 -0.00004 1.87664 D1 2.09468 0.00003 0.00004 0.00012 0.00016 2.09484 D2 -1.03209 0.00001 0.00017 -0.00109 -0.00092 -1.03301 D3 -2.11995 0.00002 0.00005 0.00004 0.00009 -2.11986 D4 1.03646 0.00001 0.00018 -0.00116 -0.00099 1.03547 D5 -0.01186 -0.00003 0.00007 -0.00065 -0.00058 -0.01245 D6 -3.13864 -0.00004 0.00019 -0.00185 -0.00166 -3.14030 D7 3.09717 0.00107 0.00107 0.00139 0.00247 3.09963 D8 0.06602 -0.00101 -0.00154 -0.00071 -0.00226 0.06376 D9 -0.05951 0.00108 0.00095 0.00261 0.00356 -0.05595 D10 -3.09066 -0.00100 -0.00167 0.00051 -0.00117 -3.09183 D11 1.38230 -0.00397 0.00000 0.00000 -0.00000 1.38230 D12 -1.86034 -0.00196 0.00253 0.00102 0.00355 -1.85679 D13 -1.86709 -0.00196 0.00260 0.00189 0.00448 -1.86261 D14 1.17345 0.00006 0.00513 0.00290 0.00803 1.18148 D15 3.07513 0.00104 0.00095 0.00107 0.00203 3.07716 D16 -0.06806 0.00105 0.00089 0.00194 0.00284 -0.06522 D17 0.03674 -0.00101 -0.00160 -0.00002 -0.00162 0.03511 D18 -3.10645 -0.00099 -0.00166 0.00085 -0.00081 -3.10726 D19 2.19460 0.00007 0.00013 0.00113 0.00125 2.19585 D20 -1.98872 -0.00007 0.00019 -0.00064 -0.00045 -1.98917 D21 0.06146 0.00001 0.00016 -0.00006 0.00010 0.06156 D22 -0.94546 0.00006 0.00018 0.00029 0.00047 -0.94499 D23 1.15441 -0.00008 0.00025 -0.00148 -0.00124 1.15317 D24 -3.07860 0.00000 0.00022 -0.00090 -0.00068 -3.07928 D25 2.96953 -0.00007 0.00009 -0.00102 -0.00092 2.96861 D26 0.88086 -0.00010 0.00008 -0.00060 -0.00051 0.88034 D27 -1.19847 0.00016 0.00000 0.00141 0.00141 -1.19707 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.007515 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy=-2.528866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027716 0.001793 -0.067257 2 6 0 0.081429 0.317892 1.399678 3 6 0 0.906485 -0.258958 2.280357 4 6 0 0.989788 0.092875 3.716405 5 6 0 0.134944 -0.317460 4.658758 6 6 0 0.279526 -0.016164 6.120022 7 8 0 -0.928920 0.591323 6.580381 8 1 0 -0.883527 0.635038 7.547814 9 1 0 0.467400 -0.955539 6.669359 10 1 0 1.150319 0.638920 6.285046 11 1 0 -0.735670 -0.911278 4.382895 12 1 0 1.873076 0.659918 4.024242 13 1 0 1.645089 -0.978301 1.915631 14 1 0 -0.621605 1.069382 1.760957 15 1 0 -0.966249 -0.363478 -0.359435 16 1 0 0.221839 0.897234 -0.673213 17 1 0 0.763777 -0.761192 -0.342895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501566 0.000000 3 C 2.520221 1.337561 0.000000 4 C 3.905121 2.498594 1.480864 0.000000 5 C 4.737999 3.320864 2.501097 1.336848 0.000000 6 C 6.192427 4.736295 3.898084 2.508732 1.498992 7 O 6.741942 5.285381 4.752041 3.483138 2.377042 8 H 7.695496 6.231476 5.634667 4.299179 3.207987 9 H 6.818490 5.435084 4.465575 3.176791 2.135460 10 H 6.482123 5.011228 4.111348 2.630942 2.142537 11 H 4.606551 3.328377 2.746427 2.104694 1.089352 12 H 4.536391 3.196141 2.195397 1.093847 2.092601 13 H 2.740132 2.095556 1.093625 2.195364 3.200311 14 H 2.214437 1.090650 2.090292 2.715497 3.300446 15 H 1.098525 2.157862 3.238295 4.543875 5.137801 16 H 1.098490 2.156902 3.244856 4.528298 5.469272 17 H 1.095404 2.160227 2.674706 4.154326 5.060520 6 7 8 9 10 6 C 0.000000 7 O 1.428745 0.000000 8 H 1.953291 0.969483 0.000000 9 H 1.104307 2.085764 2.264205 0.000000 10 H 1.102111 2.100648 2.393977 1.776619 0.000000 11 H 2.202149 2.669100 3.525572 2.584038 3.094874 12 H 2.718231 3.793380 4.473816 3.403273 2.373616 13 H 4.524088 5.554199 6.381085 4.897489 4.685295 14 H 4.581691 4.852816 5.809042 5.420207 4.877745 15 H 6.607264 7.005289 7.970474 7.197905 7.045125 16 H 6.854609 7.350677 8.299148 7.576703 7.024683 17 H 6.523716 7.254397 8.180853 7.021205 6.785229 11 12 13 14 15 11 H 0.000000 12 H 3.066405 0.000000 13 H 3.429271 2.679922 0.000000 14 H 3.287945 3.393163 3.058566 0.000000 15 H 4.779429 5.322192 3.517530 2.582233 0.000000 16 H 5.454518 4.984876 3.499340 2.581902 1.760513 17 H 4.960238 4.724615 2.434088 3.113917 1.775230 16 17 16 H 0.000000 17 H 1.775721 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3610345 0.8745115 0.8269251 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.4986977239 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000706 0.000305 -0.000313 Rot= 1.000000 -0.000051 0.000021 -0.000247 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) = -309.821890568 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006757 -0.000042189 -0.000026839 2 6 -0.002670227 -0.002575369 0.000856551 3 6 0.002931994 0.005506261 -0.001450404 4 6 0.001923236 -0.006002682 0.001270857 5 6 -0.002151398 0.003087133 -0.000687689 6 6 -0.000073095 0.000012594 0.000056435 7 8 0.000038851 0.000004563 -0.000024172 8 1 -0.000002346 -0.000001837 -0.000009528 9 1 0.000031560 -0.000027029 -0.000006190 10 1 -0.000001910 -0.000002396 -0.000009314 11 1 -0.000000419 -0.000003372 0.000046572 12 1 -0.000020562 0.000010087 0.000038495 13 1 -0.000033510 0.000009332 -0.000039407 14 1 0.000019435 -0.000005935 -0.000021065 15 1 0.000005129 0.000008656 0.000003943 16 1 0.000007843 0.000010169 -0.000008366 17 1 0.000002178 0.000012014 0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006002682 RMS 0.001478719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884091 RMS 0.000669808 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 12 out of 51 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= -2.73D-06 DEPred=-2.53D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.4270D+00 3.8472D-02 Trust test= 1.08D+00 RLast= 1.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00921 0.01060 0.01741 Eigenvalues --- 0.02008 0.02566 0.03028 0.03219 0.07119 Eigenvalues --- 0.07252 0.07379 0.07495 0.11724 0.13231 Eigenvalues --- 0.13739 0.14160 0.15607 0.16051 0.16177 Eigenvalues --- 0.16378 0.16949 0.17353 0.17876 0.20091 Eigenvalues --- 0.21258 0.22228 0.24578 0.32270 0.33153 Eigenvalues --- 0.33621 0.33793 0.33935 0.34214 0.34478 Eigenvalues --- 0.34744 0.34849 0.34927 0.35466 0.38045 Eigenvalues --- 0.43368 0.53720 0.58084 0.627601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.65394434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16594 -0.16594 Iteration 1 RMS(Cart)= 0.00051789 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83755 0.00002 0.00010 0.00001 0.00012 2.83766 R2 2.07591 -0.00001 -0.00003 -0.00001 -0.00004 2.07587 R3 2.07585 0.00001 0.00003 0.00003 0.00005 2.07590 R4 2.07001 -0.00001 -0.00000 -0.00003 -0.00003 2.06998 R5 2.52762 -0.00002 0.00003 -0.00006 -0.00003 2.52759 R6 2.06103 -0.00002 -0.00001 -0.00007 -0.00008 2.06095 R7 2.79843 -0.00005 -0.00008 -0.00009 -0.00017 2.79826 R8 2.06665 -0.00002 -0.00000 -0.00005 -0.00006 2.06659 R9 2.52628 -0.00001 0.00002 -0.00004 -0.00002 2.52625 R10 2.06707 -0.00000 0.00000 -0.00001 -0.00000 2.06707 R11 2.83268 0.00000 0.00016 -0.00010 0.00006 2.83274 R12 2.05858 -0.00001 0.00000 -0.00003 -0.00003 2.05854 R13 2.69994 -0.00004 -0.00013 -0.00002 -0.00015 2.69979 R14 2.08684 0.00003 0.00002 0.00007 0.00009 2.08693 R15 2.08269 -0.00000 0.00002 -0.00002 -0.00000 2.08269 R16 1.83206 -0.00001 0.00001 -0.00003 -0.00002 1.83204 A1 1.94143 0.00000 0.00010 -0.00005 0.00005 1.94147 A2 1.94012 0.00000 -0.00006 0.00005 -0.00001 1.94011 A3 1.94811 -0.00001 -0.00002 -0.00010 -0.00012 1.94798 A4 1.85900 0.00000 -0.00003 0.00005 0.00002 1.85901 A5 1.88543 0.00001 0.00006 0.00006 0.00012 1.88555 A6 1.88623 -0.00000 -0.00004 -0.00000 -0.00005 1.88618 A7 2.18281 -0.00004 -0.00012 -0.00014 -0.00025 2.18255 A8 2.03264 0.00001 0.00003 0.00001 0.00003 2.03268 A9 2.06766 0.00003 0.00009 0.00014 0.00023 2.06788 A10 2.17819 0.00004 -0.00002 -0.00004 -0.00006 2.17813 A11 2.07223 0.00012 -0.00016 -0.00021 -0.00037 2.07186 A12 2.02828 0.00001 0.00025 0.00024 0.00049 2.02877 A13 2.18301 0.00005 -0.00001 0.00001 -0.00000 2.18301 A14 2.02806 -0.00000 0.00008 0.00027 0.00035 2.02841 A15 2.06814 0.00011 -0.00002 -0.00027 -0.00029 2.06785 A16 2.16977 -0.00001 -0.00001 -0.00002 -0.00004 2.16973 A17 2.09423 0.00005 0.00010 0.00028 0.00039 2.09462 A18 2.01918 -0.00004 -0.00009 -0.00026 -0.00035 2.01884 A19 1.89440 -0.00002 0.00007 -0.00015 -0.00008 1.89432 A20 1.90748 -0.00001 0.00005 -0.00014 -0.00009 1.90739 A21 1.91946 -0.00000 0.00029 -0.00036 -0.00007 1.91940 A22 1.92335 0.00004 -0.00029 0.00064 0.00034 1.92370 A23 1.94691 0.00000 -0.00002 -0.00000 -0.00002 1.94689 A24 1.87204 -0.00000 -0.00009 0.00001 -0.00008 1.87196 A25 1.87664 0.00000 -0.00001 0.00004 0.00004 1.87668 D1 2.09484 0.00000 0.00003 0.00027 0.00030 2.09514 D2 -1.03301 -0.00000 -0.00015 -0.00001 -0.00016 -1.03317 D3 -2.11986 0.00001 0.00002 0.00033 0.00035 -2.11951 D4 1.03547 0.00000 -0.00016 0.00005 -0.00011 1.03536 D5 -0.01245 -0.00000 -0.00010 0.00029 0.00020 -0.01225 D6 -3.14030 -0.00001 -0.00028 0.00001 -0.00027 -3.14057 D7 3.09963 0.00098 0.00041 -0.00010 0.00030 3.09994 D8 0.06376 -0.00098 -0.00038 -0.00007 -0.00045 0.06331 D9 -0.05595 0.00099 0.00059 0.00018 0.00077 -0.05518 D10 -3.09183 -0.00097 -0.00019 0.00021 0.00002 -3.09181 D11 1.38230 -0.00388 -0.00000 0.00000 -0.00000 1.38230 D12 -1.85679 -0.00195 0.00059 0.00017 0.00076 -1.85603 D13 -1.86261 -0.00196 0.00074 -0.00006 0.00069 -1.86192 D14 1.18148 -0.00003 0.00133 0.00012 0.00145 1.18293 D15 3.07716 0.00098 0.00034 -0.00013 0.00020 3.07736 D16 -0.06522 0.00098 0.00047 0.00016 0.00064 -0.06459 D17 0.03511 -0.00099 -0.00027 -0.00033 -0.00060 0.03451 D18 -3.10726 -0.00098 -0.00013 -0.00004 -0.00017 -3.10744 D19 2.19585 -0.00001 0.00021 0.00009 0.00030 2.19615 D20 -1.98917 0.00002 -0.00007 0.00069 0.00061 -1.98856 D21 0.06156 0.00000 0.00002 0.00041 0.00042 0.06198 D22 -0.94499 -0.00002 0.00008 -0.00020 -0.00012 -0.94510 D23 1.15317 0.00001 -0.00020 0.00040 0.00020 1.15337 D24 -3.07928 -0.00000 -0.00011 0.00012 0.00001 -3.07927 D25 2.96861 0.00000 -0.00015 0.00028 0.00012 2.96873 D26 0.88034 0.00001 -0.00009 0.00016 0.00007 0.88042 D27 -1.19707 -0.00001 0.00023 -0.00026 -0.00003 -1.19710 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.333977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5016 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3376 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4809 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0936 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3368 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0938 -DE/DX = 0.0 ! ! R11 R(5,6) 1.499 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4287 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1043 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2355 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1605 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6183 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5127 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.027 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0655 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4619 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.468 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.8012 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.7299 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.2119 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.0771 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.1995 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4958 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.3186 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9906 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6908 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.541 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.2906 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9772 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5499 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2601 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5237 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.0256 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.1872 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.459 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.3282 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.7132 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.926 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.596 -DE/DX = 0.001 ! ! D8 D(1,2,3,13) 3.6531 -DE/DX = -0.001 ! ! D9 D(14,2,3,4) -3.2057 -DE/DX = 0.001 ! ! D10 D(14,2,3,13) -177.1485 -DE/DX = -0.001 ! ! D11 D(2,3,4,5) 79.2001 -DE/DX = -0.0039 ! ! D12 D(2,3,4,12) -106.3863 -DE/DX = -0.002 ! ! D13 D(13,3,4,5) -106.7197 -DE/DX = -0.002 ! ! D14 D(13,3,4,12) 67.6939 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.3081 -DE/DX = 0.001 ! ! D16 D(3,4,5,11) -3.7369 -DE/DX = 0.001 ! ! D17 D(12,4,5,6) 2.0119 -DE/DX = -0.001 ! ! D18 D(12,4,5,11) -178.0331 -DE/DX = -0.001 ! ! D19 D(4,5,6,7) 125.813 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.9712 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.5271 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.1437 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.072 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.4297 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.0887 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.4399 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02471388 RMS(Int)= 0.01082723 Iteration 2 RMS(Cart)= 0.00043448 RMS(Int)= 0.01082425 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.01082425 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082425 Iteration 1 RMS(Cart)= 0.01258410 RMS(Int)= 0.00545562 Iteration 2 RMS(Cart)= 0.00637382 RMS(Int)= 0.00609834 Iteration 3 RMS(Cart)= 0.00321773 RMS(Int)= 0.00682414 Iteration 4 RMS(Cart)= 0.00162167 RMS(Int)= 0.00726089 Iteration 5 RMS(Cart)= 0.00081658 RMS(Int)= 0.00749525 Iteration 6 RMS(Cart)= 0.00041101 RMS(Int)= 0.00761647 Iteration 7 RMS(Cart)= 0.00020682 RMS(Int)= 0.00767825 Iteration 8 RMS(Cart)= 0.00010406 RMS(Int)= 0.00770952 Iteration 9 RMS(Cart)= 0.00005236 RMS(Int)= 0.00772531 Iteration 10 RMS(Cart)= 0.00002634 RMS(Int)= 0.00773326 Iteration 11 RMS(Cart)= 0.00001325 RMS(Int)= 0.00773727 Iteration 12 RMS(Cart)= 0.00000667 RMS(Int)= 0.00773928 Iteration 13 RMS(Cart)= 0.00000335 RMS(Int)= 0.00774030 Iteration 14 RMS(Cart)= 0.00000169 RMS(Int)= 0.00774081 Iteration 15 RMS(Cart)= 0.00000085 RMS(Int)= 0.00774106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049661 0.000900 -0.087588 2 6 0 0.077350 0.329878 1.377323 3 6 0 0.853000 -0.272647 2.285438 4 6 0 0.938578 0.116905 3.711533 5 6 0 0.122826 -0.321759 4.675632 6 6 0 0.292719 -0.011630 6.132370 7 8 0 -0.925359 0.552460 6.621662 8 1 0 -0.857527 0.600421 7.587593 9 1 0 0.528831 -0.942198 6.678352 10 1 0 1.142808 0.675392 6.274347 11 1 0 -0.732178 -0.947829 4.423038 12 1 0 1.822074 0.690796 4.005815 13 1 0 1.587442 -1.004071 1.936728 14 1 0 -0.601924 1.114831 1.712065 15 1 0 -0.950997 -0.324341 -0.403497 16 1 0 0.298748 0.880804 -0.696468 17 1 0 0.759362 -0.795906 -0.335600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501651 0.000000 3 C 2.520205 1.337664 0.000000 4 C 3.903454 2.497120 1.480818 0.000000 5 C 4.774696 3.362371 2.499719 1.336924 0.000000 6 C 6.224718 4.772157 3.896271 2.508806 1.499043 7 O 6.802126 5.343974 4.758802 3.483219 2.376969 8 H 7.751826 6.286067 5.639237 4.299258 3.207962 9 H 6.848137 5.470185 4.455454 3.176729 2.135573 10 H 6.490310 5.023487 4.110250 2.630899 2.142560 11 H 4.675158 3.400625 2.745541 2.105071 1.089403 12 H 4.513685 3.175421 2.197049 1.093854 2.088388 13 H 2.733604 2.091108 1.093611 2.197168 3.179976 14 H 2.214533 1.090695 2.090612 2.714200 3.372208 15 H 1.098589 2.157967 3.238434 4.549579 5.191402 16 H 1.098641 2.157115 3.244905 4.519225 5.507864 17 H 1.095484 2.160240 2.674399 4.152665 5.073701 6 7 8 9 10 6 C 0.000000 7 O 1.428747 0.000000 8 H 1.953291 0.969497 0.000000 9 H 1.104446 2.086117 2.264593 0.000000 10 H 1.102183 2.100727 2.394072 1.776734 0.000000 11 H 2.201976 2.668733 3.525223 2.583915 3.094796 12 H 2.711930 3.796074 4.474099 3.388451 2.368095 13 H 4.501629 5.539455 6.362747 4.858753 4.672604 14 H 4.648484 4.952274 5.903540 5.493085 4.904245 15 H 6.660494 7.079711 8.044964 7.261145 7.069448 16 H 6.886908 7.427063 8.369065 7.600279 7.024734 17 H 6.532035 7.284220 8.206159 7.019264 6.782561 11 12 13 14 15 11 H 0.000000 12 H 3.063229 0.000000 13 H 3.400814 2.684911 0.000000 14 H 3.408946 3.364055 3.055085 0.000000 15 H 4.871557 5.306832 3.518858 2.582377 0.000000 16 H 5.533177 4.946523 3.485284 2.582055 1.760702 17 H 4.989229 4.710363 2.427452 3.113992 1.775475 16 17 16 H 0.000000 17 H 1.775880 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8001093 0.8610652 0.8188704 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.1638189698 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.41D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.022343 0.006811 0.008004 Rot= 0.999995 -0.001076 -0.000658 -0.002767 Ang= -0.35 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) = -309.820737971 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280494 -0.000155571 0.000007043 2 6 -0.003074307 -0.002653095 0.000851875 3 6 0.004910618 0.009403818 -0.003776974 4 6 0.003393224 -0.010333697 0.003445545 5 6 -0.002614628 0.003278988 -0.000601452 6 6 -0.000262450 0.000175461 -0.000074711 7 8 0.000109770 -0.000031557 0.000111850 8 1 -0.000022686 0.000020403 -0.000006073 9 1 -0.000011630 0.000003876 -0.000102765 10 1 -0.000030581 -0.000020663 -0.000009114 11 1 -0.000225615 0.000300156 0.000054889 12 1 -0.000705535 0.001701758 -0.000768402 13 1 -0.000942210 -0.001468629 0.000862187 14 1 -0.000283321 -0.000231302 -0.000056169 15 1 0.000082201 -0.000003180 -0.000076806 16 1 -0.000012984 -0.000021264 0.000116561 17 1 -0.000029373 0.000034498 0.000022516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010333697 RMS 0.002427287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005229271 RMS 0.000969756 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 13 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00921 0.01062 0.01742 Eigenvalues --- 0.02006 0.02578 0.03032 0.03220 0.07120 Eigenvalues --- 0.07252 0.07380 0.07495 0.11719 0.13220 Eigenvalues --- 0.13710 0.14129 0.15607 0.16039 0.16130 Eigenvalues --- 0.16360 0.16950 0.17342 0.17878 0.20098 Eigenvalues --- 0.21255 0.22229 0.24580 0.32270 0.33153 Eigenvalues --- 0.33621 0.33793 0.33936 0.34214 0.34478 Eigenvalues --- 0.34744 0.34849 0.34927 0.35466 0.38041 Eigenvalues --- 0.43367 0.53720 0.58084 0.627581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.77186616D-04 EMin= 2.30062058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02896238 RMS(Int)= 0.00071357 Iteration 2 RMS(Cart)= 0.00104086 RMS(Int)= 0.00020162 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00020162 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000502 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000534 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 -0.00003 0.00000 0.00065 0.00065 2.83836 R2 2.07603 -0.00005 0.00000 -0.00042 -0.00042 2.07561 R3 2.07613 -0.00008 0.00000 -0.00001 -0.00001 2.07612 R4 2.07016 -0.00005 0.00000 -0.00030 -0.00030 2.06986 R5 2.52782 0.00013 0.00000 -0.00158 -0.00158 2.52624 R6 2.06112 -0.00001 0.00000 -0.00035 -0.00035 2.06077 R7 2.79834 0.00066 0.00000 0.00449 0.00449 2.80283 R8 2.06662 0.00007 0.00000 -0.00005 -0.00005 2.06658 R9 2.52642 0.00019 0.00000 -0.00140 -0.00140 2.52502 R10 2.06708 0.00012 0.00000 0.00018 0.00018 2.06727 R11 2.83278 -0.00007 0.00000 0.00022 0.00022 2.83300 R12 2.05867 -0.00001 0.00000 -0.00013 -0.00013 2.05855 R13 2.69994 -0.00004 0.00000 -0.00094 -0.00094 2.69900 R14 2.08710 -0.00006 0.00000 0.00023 0.00023 2.08733 R15 2.08282 -0.00004 0.00000 -0.00014 -0.00014 2.08269 R16 1.83208 -0.00001 0.00000 -0.00017 -0.00017 1.83191 A1 1.94140 0.00018 0.00000 0.00030 0.00030 1.94170 A2 1.94015 -0.00015 0.00000 -0.00015 -0.00015 1.94000 A3 1.94793 -0.00002 0.00000 -0.00073 -0.00073 1.94720 A4 1.85902 -0.00001 0.00000 0.00030 0.00030 1.85932 A5 1.88563 -0.00005 0.00000 0.00065 0.00065 1.88627 A6 1.88619 0.00005 0.00000 -0.00031 -0.00031 1.88588 A7 2.18253 -0.00000 0.00000 -0.00115 -0.00115 2.18137 A8 2.03262 -0.00012 0.00000 -0.00071 -0.00071 2.03191 A9 2.06797 0.00012 0.00000 0.00187 0.00187 2.06983 A10 2.17586 0.00078 0.00000 0.00300 0.00231 2.17816 A11 2.06485 0.00064 0.00000 0.00553 0.00484 2.06969 A12 2.03109 -0.00095 0.00000 0.00122 0.00052 2.03161 A13 2.18084 0.00072 0.00000 0.00230 0.00165 2.18249 A14 2.03061 -0.00088 0.00000 0.00149 0.00084 2.03145 A15 2.06118 0.00062 0.00000 0.00527 0.00462 2.06580 A16 2.16971 0.00000 0.00000 -0.00056 -0.00056 2.16915 A17 2.09468 0.00010 0.00000 0.00253 0.00252 2.09720 A18 2.01880 -0.00010 0.00000 -0.00197 -0.00197 2.01683 A19 1.89426 0.00025 0.00000 -0.00024 -0.00024 1.89402 A20 1.90743 -0.00015 0.00000 -0.00071 -0.00071 1.90672 A21 1.91936 -0.00005 0.00000 -0.00075 -0.00075 1.91861 A22 1.92370 -0.00003 0.00000 0.00194 0.00194 1.92564 A23 1.94694 -0.00007 0.00000 0.00009 0.00009 1.94704 A24 1.87196 0.00004 0.00000 -0.00034 -0.00034 1.87161 A25 1.87663 0.00005 0.00000 0.00029 0.00029 1.87691 D1 2.09515 -0.00009 0.00000 0.00219 0.00219 2.09734 D2 -1.03316 0.00011 0.00000 0.00148 0.00148 -1.03168 D3 -2.11951 -0.00008 0.00000 0.00266 0.00266 -2.11685 D4 1.03536 0.00012 0.00000 0.00195 0.00195 1.03731 D5 -0.01225 -0.00014 0.00000 0.00166 0.00166 -0.01059 D6 -3.14057 0.00007 0.00000 0.00095 0.00095 -3.13961 D7 3.06851 0.00173 0.00000 0.03037 0.03044 3.09894 D8 0.09473 -0.00164 0.00000 -0.04116 -0.04122 0.05351 D9 -0.08661 0.00151 0.00000 0.03108 0.03114 -0.05547 D10 -3.06038 -0.00185 0.00000 -0.04045 -0.04052 -3.10090 D11 1.50796 -0.00523 0.00000 0.00000 0.00000 1.50797 D12 -1.79273 -0.00176 0.00000 0.06833 0.06831 -1.72442 D13 -1.79852 -0.00179 0.00000 0.07065 0.07063 -1.72789 D14 1.18397 0.00168 0.00000 0.13898 0.13893 1.32290 D15 3.04590 0.00170 0.00000 0.02628 0.02633 3.07224 D16 -0.09604 0.00151 0.00000 0.02813 0.02819 -0.06786 D17 0.06596 -0.00170 0.00000 -0.04282 -0.04288 0.02308 D18 -3.07599 -0.00189 0.00000 -0.04097 -0.04103 -3.11702 D19 2.19616 -0.00008 0.00000 0.00460 0.00460 2.20076 D20 -1.98856 -0.00005 0.00000 0.00639 0.00639 -1.98217 D21 0.06198 -0.00013 0.00000 0.00511 0.00511 0.06709 D22 -0.94509 0.00010 0.00000 0.00283 0.00283 -0.94227 D23 1.15337 0.00013 0.00000 0.00461 0.00461 1.15799 D24 -3.07927 0.00006 0.00000 0.00334 0.00334 -3.07593 D25 2.96873 -0.00003 0.00000 0.00159 0.00159 2.97032 D26 0.88040 0.00002 0.00000 0.00146 0.00146 0.88186 D27 -1.19715 0.00003 0.00000 0.00055 0.00055 -1.19660 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.082367 0.001800 NO RMS Displacement 0.029308 0.001200 NO Predicted change in Energy=-2.484859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042900 0.001710 -0.082826 2 6 0 0.094947 0.345097 1.378461 3 6 0 0.867165 -0.266184 2.282410 4 6 0 0.953713 0.109794 3.714544 5 6 0 0.138054 -0.334449 4.675133 6 6 0 0.292539 -0.010597 6.130721 7 8 0 -0.939422 0.531977 6.607982 8 1 0 -0.878550 0.589687 7.573752 9 1 0 0.545773 -0.932480 6.683962 10 1 0 1.127433 0.694827 6.272052 11 1 0 -0.704654 -0.977275 4.423598 12 1 0 1.804316 0.734382 4.002805 13 1 0 1.554052 -1.046090 1.942020 14 1 0 -0.562035 1.149198 1.711642 15 1 0 -0.968662 -0.301637 -0.384714 16 1 0 0.307565 0.868724 -0.703501 17 1 0 0.730282 -0.814678 -0.329299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501993 0.000000 3 C 2.519032 1.336828 0.000000 4 C 3.906569 2.500026 1.483192 0.000000 5 C 4.770769 3.366257 2.502277 1.336183 0.000000 6 C 6.218572 4.769647 3.899361 2.507899 1.499160 7 O 6.783292 5.334110 4.755144 3.483416 2.376458 8 H 7.734208 6.276078 5.637228 4.298951 3.207726 9 H 6.849454 5.475746 4.463284 3.173357 2.135245 10 H 6.483911 5.013539 4.111998 2.629314 2.142062 11 H 4.671735 3.414804 2.749719 2.105863 1.089336 12 H 4.509077 3.156052 2.199805 1.093952 2.090660 13 H 2.735227 2.093319 1.093587 2.199617 3.159334 14 H 2.214224 1.090510 2.090860 2.718358 3.387273 15 H 1.098368 2.158313 3.238065 4.546286 5.179570 16 H 1.098634 2.157303 3.242966 4.529084 5.514169 17 H 1.095323 2.159901 2.672191 4.154182 5.062183 6 7 8 9 10 6 C 0.000000 7 O 1.428248 0.000000 8 H 1.952980 0.969406 0.000000 9 H 1.104569 2.087154 2.266587 0.000000 10 H 1.102110 2.100300 2.393626 1.776550 0.000000 11 H 2.200711 2.665426 3.522653 2.583568 3.093421 12 H 2.714497 3.788934 4.468823 3.398672 2.368379 13 H 4.495428 5.520771 6.348994 4.849284 4.686360 14 H 4.647976 4.949498 5.897251 5.503144 4.884475 15 H 6.642756 7.042270 8.008730 7.256559 7.049758 16 H 6.890574 7.424699 8.366460 7.607607 7.025721 17 H 6.524570 7.261354 8.186501 7.016677 6.783374 11 12 13 14 15 11 H 0.000000 12 H 3.066231 0.000000 13 H 3.356295 2.734876 0.000000 14 H 3.449193 3.319807 3.057807 0.000000 15 H 4.862720 5.292736 3.511692 2.581661 0.000000 16 H 5.542512 4.940407 3.495572 2.582205 1.760716 17 H 4.967444 4.724432 2.427146 3.113250 1.775582 16 17 16 H 0.000000 17 H 1.775544 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.6404520 0.8635683 0.8208746 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.1878168849 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.43D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.015031 0.005594 -0.003301 Rot= 0.999997 -0.000847 0.000616 -0.002220 Ang= -0.28 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) = -309.820996724 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026478 0.000155115 0.000102455 2 6 -0.002395569 -0.001933512 0.000319856 3 6 0.002786507 0.004491525 -0.001375377 4 6 0.001933742 -0.004952624 0.001258519 5 6 -0.002047385 0.002305093 -0.000286762 6 6 0.000204555 0.000064662 -0.000200850 7 8 -0.000041044 -0.000094260 0.000101841 8 1 -0.000013357 0.000008306 0.000053683 9 1 -0.000165318 0.000119045 0.000040135 10 1 0.000027579 0.000009546 0.000054941 11 1 -0.000022715 -0.000035197 -0.000148114 12 1 -0.000074200 0.000095877 -0.000172853 13 1 -0.000049120 -0.000162631 0.000218522 14 1 -0.000094297 0.000059729 0.000052758 15 1 -0.000030589 -0.000029238 -0.000023726 16 1 -0.000031990 -0.000045193 0.000041172 17 1 -0.000013275 -0.000056244 -0.000036198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004952624 RMS 0.001246276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003274679 RMS 0.000571191 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 13 out of 51 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= -2.59D-04 DEPred=-2.48D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4270D+00 5.9594D-01 Trust test= 1.04D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00921 0.01012 0.01742 Eigenvalues --- 0.01983 0.02564 0.03028 0.03228 0.07125 Eigenvalues --- 0.07251 0.07390 0.07492 0.11731 0.13251 Eigenvalues --- 0.13714 0.14121 0.15606 0.16051 0.16180 Eigenvalues --- 0.16374 0.16956 0.17338 0.17884 0.20090 Eigenvalues --- 0.21276 0.22228 0.24562 0.32275 0.33150 Eigenvalues --- 0.33621 0.33793 0.33933 0.34214 0.34477 Eigenvalues --- 0.34747 0.34857 0.34925 0.35466 0.38074 Eigenvalues --- 0.43368 0.53721 0.58072 0.627321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80089771D-06 EMin= 2.30154272D-03 Quartic linear search produced a step of 0.10747. Iteration 1 RMS(Cart)= 0.00445104 RMS(Int)= 0.00002648 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00002420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002420 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83836 -0.00009 0.00007 -0.00042 -0.00035 2.83801 R2 2.07561 0.00004 -0.00004 0.00018 0.00014 2.07575 R3 2.07612 -0.00007 -0.00000 -0.00022 -0.00022 2.07590 R4 2.06986 0.00004 -0.00003 0.00015 0.00012 2.06998 R5 2.52624 0.00031 -0.00017 0.00053 0.00036 2.52660 R6 2.06077 0.00012 -0.00004 0.00037 0.00034 2.06110 R7 2.80283 0.00004 0.00048 0.00004 0.00052 2.80335 R8 2.06658 0.00002 -0.00000 0.00004 0.00004 2.06661 R9 2.52502 0.00019 -0.00015 0.00034 0.00019 2.52520 R10 2.06727 -0.00005 0.00002 -0.00019 -0.00017 2.06710 R11 2.83300 0.00007 0.00002 0.00007 0.00010 2.83310 R12 2.05855 0.00007 -0.00001 0.00022 0.00020 2.05875 R13 2.69900 0.00007 -0.00010 0.00031 0.00021 2.69921 R14 2.08733 -0.00012 0.00003 -0.00038 -0.00036 2.08698 R15 2.08269 0.00003 -0.00001 0.00008 0.00007 2.08275 R16 1.83191 0.00005 -0.00002 0.00010 0.00008 1.83199 A1 1.94170 0.00001 0.00003 -0.00030 -0.00027 1.94143 A2 1.94000 -0.00001 -0.00002 0.00014 0.00013 1.94012 A3 1.94720 0.00005 -0.00008 0.00044 0.00036 1.94756 A4 1.85932 -0.00001 0.00003 -0.00008 -0.00005 1.85928 A5 1.88627 -0.00005 0.00007 -0.00046 -0.00039 1.88588 A6 1.88588 0.00000 -0.00003 0.00022 0.00019 1.88607 A7 2.18137 0.00012 -0.00012 0.00075 0.00063 2.18200 A8 2.03191 -0.00005 -0.00008 -0.00013 -0.00021 2.03170 A9 2.06983 -0.00007 0.00020 -0.00063 -0.00043 2.06941 A10 2.17816 0.00004 0.00025 -0.00044 -0.00028 2.17789 A11 2.06969 0.00033 0.00052 0.00134 0.00178 2.07147 A12 2.03161 -0.00024 0.00006 -0.00084 -0.00087 2.03074 A13 2.18249 0.00003 0.00018 -0.00052 -0.00042 2.18208 A14 2.03145 -0.00018 0.00009 -0.00032 -0.00030 2.03115 A15 2.06580 0.00027 0.00050 0.00081 0.00123 2.06704 A16 2.16915 0.00002 -0.00006 0.00014 0.00008 2.16923 A17 2.09720 -0.00015 0.00027 -0.00130 -0.00103 2.09617 A18 2.01683 0.00013 -0.00021 0.00116 0.00095 2.01778 A19 1.89402 0.00012 -0.00003 0.00030 0.00028 1.89430 A20 1.90672 0.00005 -0.00008 0.00044 0.00036 1.90708 A21 1.91861 0.00003 -0.00008 0.00054 0.00046 1.91907 A22 1.92564 -0.00020 0.00021 -0.00184 -0.00163 1.92400 A23 1.94704 -0.00001 0.00001 0.00032 0.00033 1.94737 A24 1.87161 0.00001 -0.00004 0.00023 0.00020 1.87181 A25 1.87691 0.00003 0.00003 0.00009 0.00012 1.87703 D1 2.09734 -0.00001 0.00024 0.00013 0.00037 2.09771 D2 -1.03168 0.00001 0.00016 0.00083 0.00099 -1.03069 D3 -2.11685 -0.00003 0.00029 -0.00006 0.00022 -2.11662 D4 1.03731 0.00000 0.00021 0.00063 0.00084 1.03816 D5 -0.01059 0.00000 0.00018 0.00062 0.00080 -0.00979 D6 -3.13961 0.00003 0.00010 0.00132 0.00142 -3.13819 D7 3.09894 0.00088 0.00327 0.00109 0.00438 3.10332 D8 0.05351 -0.00084 -0.00443 0.00032 -0.00412 0.04939 D9 -0.05547 0.00085 0.00335 0.00039 0.00375 -0.05172 D10 -3.10090 -0.00087 -0.00435 -0.00038 -0.00475 -3.10565 D11 1.50797 -0.00327 0.00000 0.00000 -0.00000 1.50797 D12 -1.72442 -0.00157 0.00734 -0.00025 0.00709 -1.71733 D13 -1.72789 -0.00155 0.00759 0.00086 0.00845 -1.71945 D14 1.32290 0.00015 0.01493 0.00062 0.01554 1.33844 D15 3.07224 0.00089 0.00283 0.00097 0.00381 3.07605 D16 -0.06786 0.00087 0.00303 0.00095 0.00399 -0.06387 D17 0.02308 -0.00082 -0.00461 0.00128 -0.00334 0.01974 D18 -3.11702 -0.00084 -0.00441 0.00126 -0.00316 -3.12018 D19 2.20076 0.00007 0.00049 0.00044 0.00094 2.20170 D20 -1.98217 -0.00008 0.00069 -0.00135 -0.00066 -1.98283 D21 0.06709 -0.00001 0.00055 -0.00049 0.00006 0.06715 D22 -0.94227 0.00009 0.00030 0.00046 0.00076 -0.94150 D23 1.15799 -0.00006 0.00050 -0.00133 -0.00084 1.15715 D24 -3.07593 0.00001 0.00036 -0.00047 -0.00011 -3.07605 D25 2.97032 -0.00003 0.00017 -0.00043 -0.00026 2.97005 D26 0.88186 -0.00005 0.00016 -0.00006 0.00010 0.88195 D27 -1.19660 0.00008 0.00006 0.00065 0.00071 -1.19589 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-3.774266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041091 0.002022 -0.081866 2 6 0 0.098094 0.346760 1.378729 3 6 0 0.870382 -0.265756 2.282063 4 6 0 0.957058 0.109147 3.714756 5 6 0 0.140944 -0.335961 4.674695 6 6 0 0.292210 -0.009903 6.130180 7 8 0 -0.942246 0.529039 6.605442 8 1 0 -0.882914 0.587796 7.571286 9 1 0 0.546170 -0.930214 6.685327 10 1 0 1.124977 0.697885 6.272509 11 1 0 -0.699428 -0.981397 4.421569 12 1 0 1.804091 0.738919 4.001899 13 1 0 1.551762 -1.051413 1.943776 14 1 0 -0.555906 1.153206 1.712695 15 1 0 -0.972517 -0.297823 -0.380629 16 1 0 0.307264 0.867232 -0.704208 17 1 0 0.724384 -0.817535 -0.329479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501810 0.000000 3 C 2.519442 1.337018 0.000000 4 C 3.907020 2.500260 1.483467 0.000000 5 C 4.769599 3.366205 2.502339 1.336281 0.000000 6 C 6.217131 4.768771 3.899711 2.508081 1.499210 7 O 6.779733 5.332359 4.754884 3.484211 2.376827 8 H 7.730954 6.274411 5.637240 4.299700 3.208091 9 H 6.849749 5.476442 4.464902 3.173860 2.135412 10 H 6.483604 5.012670 4.113039 2.630002 2.142468 11 H 4.668662 3.414515 2.748442 2.105425 1.089443 12 H 4.508694 3.153607 2.199777 1.093860 2.091430 13 H 2.737713 2.094592 1.093605 2.199305 3.155978 14 H 2.214063 1.090689 2.090916 2.717971 3.387723 15 H 1.098439 2.158017 3.238400 4.545444 5.176635 16 H 1.098519 2.157144 3.243235 4.530360 5.514339 17 H 1.095388 2.160046 2.673187 4.155564 5.061035 6 7 8 9 10 6 C 0.000000 7 O 1.428361 0.000000 8 H 1.953189 0.969447 0.000000 9 H 1.104380 2.085949 2.265295 0.000000 10 H 1.102145 2.100658 2.393860 1.776554 0.000000 11 H 2.201477 2.666398 3.523741 2.584325 3.094257 12 H 2.715897 3.790099 4.470275 3.401346 2.370348 13 H 4.494129 5.518064 6.346930 4.848526 4.688297 14 H 4.646106 4.947506 5.894889 5.502933 4.881044 15 H 6.638755 7.034898 8.001580 7.254933 7.046642 16 H 6.890461 7.423383 8.365309 7.608752 7.026515 17 H 6.524281 7.258377 8.184158 7.017974 6.785516 11 12 13 14 15 11 H 0.000000 12 H 3.066467 0.000000 13 H 3.348465 2.739495 0.000000 14 H 3.451829 3.313861 3.058758 0.000000 15 H 4.858287 5.290646 3.513223 2.580901 0.000000 16 H 5.541159 4.940081 3.498826 2.582297 1.760652 17 H 4.962514 4.727489 2.430420 3.113428 1.775441 16 17 16 H 0.000000 17 H 1.775626 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.6052578 0.8641111 0.8212225 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.1814107451 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.43D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.002758 0.000443 -0.000701 Rot= 1.000000 -0.000094 0.000113 -0.000390 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) = -309.821000684 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008954 0.000013627 0.000026243 2 6 -0.002214284 -0.001911920 0.000616145 3 6 0.002404412 0.004043604 -0.001237776 4 6 0.001647901 -0.004445810 0.001105323 5 6 -0.001869117 0.002288278 -0.000442418 6 6 0.000061734 -0.000044483 -0.000053532 7 8 -0.000051040 0.000033024 0.000012566 8 1 0.000012223 -0.000007963 -0.000001440 9 1 -0.000000668 0.000007779 0.000012107 10 1 -0.000012662 0.000007723 0.000006351 11 1 0.000008951 0.000004862 -0.000019031 12 1 0.000004022 0.000001421 -0.000026098 13 1 0.000000176 0.000007340 0.000011979 14 1 0.000010729 0.000007368 0.000011869 15 1 -0.000002720 -0.000002429 -0.000005870 16 1 -0.000002857 0.000001212 -0.000007784 17 1 -0.000005752 -0.000003633 -0.000008634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445810 RMS 0.001131079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054722 RMS 0.000526504 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 13 out of 51 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= -3.96D-06 DEPred=-3.77D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4270D+00 6.7618D-02 Trust test= 1.05D+00 RLast= 2.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00922 0.00979 0.01740 Eigenvalues --- 0.01997 0.02568 0.03033 0.03224 0.07109 Eigenvalues --- 0.07252 0.07405 0.07536 0.11725 0.13220 Eigenvalues --- 0.13395 0.14062 0.15606 0.16035 0.16159 Eigenvalues --- 0.16393 0.16956 0.17328 0.17893 0.20094 Eigenvalues --- 0.21237 0.22215 0.24601 0.32265 0.33154 Eigenvalues --- 0.33643 0.33798 0.33948 0.34216 0.34490 Eigenvalues --- 0.34765 0.34863 0.34923 0.35467 0.38104 Eigenvalues --- 0.43381 0.53725 0.58007 0.629491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.22157600D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02716 -0.02716 Iteration 1 RMS(Cart)= 0.00033605 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000006 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 2.83801 -0.00001 -0.00001 -0.00003 -0.00004 2.83797 R2 2.07575 0.00000 0.00000 0.00002 0.00002 2.07577 R3 2.07590 0.00000 -0.00001 0.00001 0.00001 2.07591 R4 2.06998 0.00000 0.00000 0.00000 0.00001 2.06999 R5 2.52660 -0.00002 0.00001 -0.00005 -0.00004 2.52656 R6 2.06110 0.00000 0.00001 0.00000 0.00001 2.06112 R7 2.80335 0.00002 0.00001 0.00007 0.00008 2.80343 R8 2.06661 -0.00001 0.00000 -0.00002 -0.00002 2.06659 R9 2.52520 0.00002 0.00001 0.00003 0.00003 2.52524 R10 2.06710 -0.00000 -0.00000 -0.00000 -0.00001 2.06709 R11 2.83310 -0.00002 0.00000 -0.00009 -0.00009 2.83301 R12 2.05875 -0.00001 0.00001 -0.00002 -0.00002 2.05873 R13 2.69921 0.00005 0.00001 0.00013 0.00014 2.69935 R14 2.08698 -0.00000 -0.00001 -0.00000 -0.00001 2.08696 R15 2.08275 -0.00000 0.00000 -0.00002 -0.00001 2.08274 R16 1.83199 -0.00000 0.00000 -0.00000 -0.00000 1.83199 A1 1.94143 0.00000 -0.00001 -0.00003 -0.00004 1.94140 A2 1.94012 0.00001 0.00000 0.00007 0.00008 1.94020 A3 1.94756 0.00001 0.00001 0.00008 0.00009 1.94766 A4 1.85928 -0.00001 -0.00000 -0.00005 -0.00006 1.85922 A5 1.88588 -0.00001 -0.00001 -0.00008 -0.00009 1.88579 A6 1.88607 -0.00001 0.00001 0.00000 0.00001 1.88607 A7 2.18200 0.00003 0.00002 0.00016 0.00018 2.18218 A8 2.03170 -0.00000 -0.00001 0.00003 0.00002 2.03173 A9 2.06941 -0.00003 -0.00001 -0.00018 -0.00020 2.06921 A10 2.17789 0.00002 -0.00001 -0.00007 -0.00007 2.17781 A11 2.07147 0.00012 0.00005 0.00011 0.00016 2.07162 A12 2.03074 -0.00004 -0.00002 -0.00005 -0.00007 2.03067 A13 2.18208 0.00003 -0.00001 -0.00005 -0.00006 2.18201 A14 2.03115 -0.00005 -0.00001 -0.00013 -0.00014 2.03101 A15 2.06704 0.00014 0.00003 0.00019 0.00022 2.06726 A16 2.16923 -0.00001 0.00000 -0.00003 -0.00003 2.16920 A17 2.09617 -0.00002 -0.00003 -0.00014 -0.00016 2.09601 A18 2.01778 0.00003 0.00003 0.00017 0.00019 2.01797 A19 1.89430 0.00000 0.00001 -0.00001 0.00000 1.89430 A20 1.90708 0.00001 0.00001 0.00016 0.00017 1.90725 A21 1.91907 0.00001 0.00001 -0.00000 0.00001 1.91908 A22 1.92400 -0.00001 -0.00004 0.00002 -0.00003 1.92398 A23 1.94737 -0.00001 0.00001 -0.00018 -0.00017 1.94720 A24 1.87181 -0.00000 0.00001 0.00002 0.00002 1.87183 A25 1.87703 -0.00003 0.00000 -0.00016 -0.00016 1.87687 D1 2.09771 0.00000 0.00001 0.00008 0.00009 2.09780 D2 -1.03069 -0.00000 0.00003 -0.00019 -0.00016 -1.03085 D3 -2.11662 -0.00000 0.00001 0.00004 0.00005 -2.11658 D4 1.03816 -0.00000 0.00002 -0.00023 -0.00020 1.03795 D5 -0.00979 0.00001 0.00002 0.00015 0.00017 -0.00962 D6 -3.13819 0.00000 0.00004 -0.00012 -0.00008 -3.13827 D7 3.10332 0.00077 0.00012 -0.00000 0.00012 3.10344 D8 0.04939 -0.00077 -0.00011 0.00005 -0.00006 0.04933 D9 -0.05172 0.00078 0.00010 0.00027 0.00037 -0.05135 D10 -3.10565 -0.00076 -0.00013 0.00032 0.00020 -3.10546 D11 1.50797 -0.00305 -0.00000 0.00000 -0.00000 1.50796 D12 -1.71733 -0.00154 0.00019 0.00005 0.00024 -1.71709 D13 -1.71945 -0.00154 0.00023 -0.00005 0.00018 -1.71926 D14 1.33844 -0.00003 0.00042 0.00001 0.00043 1.33887 D15 3.07605 0.00077 0.00010 0.00009 0.00019 3.07624 D16 -0.06387 0.00077 0.00011 0.00005 0.00016 -0.06371 D17 0.01974 -0.00077 -0.00009 0.00005 -0.00004 0.01970 D18 -3.12018 -0.00077 -0.00009 0.00001 -0.00008 -3.12026 D19 2.20170 -0.00000 0.00003 0.00002 0.00004 2.20174 D20 -1.98283 -0.00000 -0.00002 0.00013 0.00011 -1.98272 D21 0.06715 0.00001 0.00000 0.00024 0.00024 0.06739 D22 -0.94150 -0.00000 0.00002 0.00005 0.00008 -0.94142 D23 1.15715 -0.00000 -0.00002 0.00017 0.00014 1.15730 D24 -3.07605 0.00001 -0.00000 0.00028 0.00027 -3.07577 D25 2.97005 0.00000 -0.00001 -0.00015 -0.00015 2.96990 D26 0.88195 -0.00001 0.00000 -0.00035 -0.00034 0.88161 D27 -1.19589 0.00000 0.00002 -0.00026 -0.00024 -1.19613 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-4.573234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4835 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0936 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3363 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0939 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4992 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4284 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2359 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1609 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5872 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5288 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.053 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0195 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.408 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5683 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7838 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6863 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.3529 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.0237 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3762 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.4325 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.2878 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1019 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6103 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5353 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.2676 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9547 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2374 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5761 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2469 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5459 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.1901 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.0542 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2737 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.482 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.5608 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.8052 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.8071 -DE/DX = 0.0008 ! ! D8 D(1,2,3,13) 2.8299 -DE/DX = -0.0008 ! ! D9 D(14,2,3,4) -2.9635 -DE/DX = 0.0008 ! ! D10 D(14,2,3,13) -177.9408 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 86.4001 -DE/DX = -0.0031 ! ! D12 D(2,3,4,12) -98.396 -DE/DX = -0.0015 ! ! D13 D(13,3,4,5) -98.517 -DE/DX = -0.0015 ! ! D14 D(13,3,4,12) 76.687 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.2446 -DE/DX = 0.0008 ! ! D16 D(3,4,5,11) -3.6594 -DE/DX = 0.0008 ! ! D17 D(12,4,5,6) 1.131 -DE/DX = -0.0008 ! ! D18 D(12,4,5,11) -178.773 -DE/DX = -0.0008 ! ! D19 D(4,5,6,7) 126.1482 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.6079 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.8476 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.944 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.3 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.2445 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1716 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.5322 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02545203 RMS(Int)= 0.01082551 Iteration 2 RMS(Cart)= 0.00043507 RMS(Int)= 0.01082246 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.01082246 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082246 Iteration 1 RMS(Cart)= 0.01293458 RMS(Int)= 0.00545349 Iteration 2 RMS(Cart)= 0.00654415 RMS(Int)= 0.00609610 Iteration 3 RMS(Cart)= 0.00330184 RMS(Int)= 0.00682150 Iteration 4 RMS(Cart)= 0.00166355 RMS(Int)= 0.00725794 Iteration 5 RMS(Cart)= 0.00083753 RMS(Int)= 0.00749211 Iteration 6 RMS(Cart)= 0.00042150 RMS(Int)= 0.00761322 Iteration 7 RMS(Cart)= 0.00021209 RMS(Int)= 0.00767494 Iteration 8 RMS(Cart)= 0.00010671 RMS(Int)= 0.00770619 Iteration 9 RMS(Cart)= 0.00005369 RMS(Int)= 0.00772196 Iteration 10 RMS(Cart)= 0.00002701 RMS(Int)= 0.00772990 Iteration 11 RMS(Cart)= 0.00001359 RMS(Int)= 0.00773390 Iteration 12 RMS(Cart)= 0.00000684 RMS(Int)= 0.00773592 Iteration 13 RMS(Cart)= 0.00000344 RMS(Int)= 0.00773693 Iteration 14 RMS(Cart)= 0.00000173 RMS(Int)= 0.00773744 Iteration 15 RMS(Cart)= 0.00000087 RMS(Int)= 0.00773770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064875 0.001058 -0.102732 2 6 0 0.093800 0.357688 1.355839 3 6 0 0.813009 -0.277432 2.287110 4 6 0 0.901553 0.132806 3.710058 5 6 0 0.127391 -0.339402 4.691709 6 6 0 0.305451 -0.005638 6.142384 7 8 0 -0.934559 0.489923 6.649799 8 1 0 -0.851693 0.552244 7.613709 9 1 0 0.606727 -0.915298 6.691559 10 1 0 1.115888 0.731760 6.261954 11 1 0 -0.695935 -1.014724 4.461309 12 1 0 1.749344 0.767969 3.982744 13 1 0 1.490868 -1.073383 1.966248 14 1 0 -0.535022 1.194285 1.663232 15 1 0 -0.951476 -0.259038 -0.428568 16 1 0 0.385273 0.848137 -0.724689 17 1 0 0.719922 -0.848952 -0.322920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501816 0.000000 3 C 2.519645 1.337127 0.000000 4 C 3.905734 2.499077 1.483548 0.000000 5 C 4.806921 3.408092 2.501201 1.336393 0.000000 6 C 6.249752 4.804979 3.898028 2.508130 1.499187 7 O 6.843576 5.394536 4.761920 3.484382 2.376896 8 H 7.790210 6.331883 5.642007 4.299801 3.208071 9 H 6.877188 5.509401 4.455176 3.174082 2.135608 10 H 6.492133 5.025392 4.112127 2.629993 2.142472 11 H 4.737206 3.485849 2.747299 2.105510 1.089500 12 H 4.485165 3.132058 2.201081 1.093864 2.087973 13 H 2.732867 2.091020 1.093610 2.200695 3.134635 14 H 2.214114 1.090781 2.091020 2.716612 3.458707 15 H 1.098539 2.158022 3.238619 4.551426 5.233320 16 H 1.098647 2.157334 3.243578 4.521639 5.551046 17 H 1.095484 2.160148 2.673492 4.154726 5.075158 6 7 8 9 10 6 C 0.000000 7 O 1.428522 0.000000 8 H 1.953205 0.969470 0.000000 9 H 1.104464 2.086133 2.265177 0.000000 10 H 1.102207 2.100771 2.393917 1.776684 0.000000 11 H 2.201600 2.666532 3.523816 2.584730 3.094388 12 H 2.710598 3.793920 4.471670 3.387719 2.365878 13 H 4.470504 5.501115 6.326458 4.809913 4.674639 14 H 4.712644 5.051891 5.993385 5.571176 4.907920 15 H 6.694885 7.117900 8.083709 7.318120 7.072394 16 H 6.920404 7.500222 8.434839 7.626236 7.025704 17 H 6.533232 7.290315 8.211175 7.015706 6.783510 11 12 13 14 15 11 H 0.000000 12 H 3.063725 0.000000 13 H 3.318264 2.742926 0.000000 14 H 3.568592 3.283323 3.055875 0.000000 15 H 4.954518 5.273409 3.516155 2.580932 0.000000 16 H 5.615499 4.901738 3.486505 2.582427 1.760801 17 H 4.992091 4.713054 2.425906 3.113600 1.775593 16 17 16 H 0.000000 17 H 1.775815 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.0992608 0.8502573 0.8129273 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.8393079315 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.37D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.024433 0.006781 0.008696 Rot= 0.999995 -0.001060 -0.000780 -0.002752 Ang= -0.35 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) = -309.820072113 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301966 -0.000137348 0.000042783 2 6 -0.002589740 -0.001922459 0.000589404 3 6 0.004652204 0.007705468 -0.003202683 4 6 0.003283403 -0.008633200 0.002914305 5 6 -0.002264811 0.002470149 -0.000368088 6 6 -0.000242153 0.000140909 -0.000132247 7 8 0.000077013 -0.000010798 0.000122124 8 1 -0.000017993 0.000016765 -0.000004867 9 1 -0.000018008 0.000004116 -0.000087895 10 1 -0.000033484 -0.000021434 -0.000002701 11 1 -0.000219472 0.000253666 0.000051192 12 1 -0.000916396 0.001672274 -0.000788256 13 1 -0.001174729 -0.001373778 0.000862958 14 1 -0.000270639 -0.000176865 -0.000049405 15 1 0.000085656 -0.000011735 -0.000081945 16 1 -0.000020908 -0.000011882 0.000113455 17 1 -0.000027977 0.000036152 0.000021867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008633200 RMS 0.002057783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287093 RMS 0.000821915 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 14 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00922 0.00982 0.01741 Eigenvalues --- 0.01995 0.02578 0.03037 0.03224 0.07110 Eigenvalues --- 0.07253 0.07405 0.07535 0.11721 0.13220 Eigenvalues --- 0.13352 0.14053 0.15606 0.16016 0.16122 Eigenvalues --- 0.16379 0.16957 0.17319 0.17893 0.20100 Eigenvalues --- 0.21232 0.22216 0.24602 0.32265 0.33154 Eigenvalues --- 0.33643 0.33798 0.33948 0.34216 0.34490 Eigenvalues --- 0.34764 0.34863 0.34923 0.35467 0.38100 Eigenvalues --- 0.43381 0.53725 0.58007 0.629481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.65518768D-04 EMin= 2.30110418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03624887 RMS(Int)= 0.00096764 Iteration 2 RMS(Cart)= 0.00136843 RMS(Int)= 0.00026137 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00026137 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00001072 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00001141 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001178 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83802 -0.00006 0.00000 -0.00003 -0.00003 2.83799 R2 2.07594 -0.00005 0.00000 -0.00016 -0.00016 2.07578 R3 2.07614 -0.00008 0.00000 -0.00013 -0.00013 2.07601 R4 2.07017 -0.00005 0.00000 -0.00016 -0.00016 2.07001 R5 2.52680 0.00018 0.00000 -0.00139 -0.00139 2.52541 R6 2.06128 0.00001 0.00000 0.00007 0.00007 2.06135 R7 2.80350 0.00048 0.00000 0.00501 0.00501 2.80851 R8 2.06662 0.00002 0.00000 -0.00032 -0.00032 2.06630 R9 2.52542 0.00026 0.00000 -0.00082 -0.00082 2.52460 R10 2.06710 0.00006 0.00000 -0.00021 -0.00021 2.06689 R11 2.83305 -0.00010 0.00000 -0.00043 -0.00043 2.83263 R12 2.05886 -0.00000 0.00000 -0.00006 -0.00006 2.05880 R13 2.69952 -0.00001 0.00000 0.00032 0.00032 2.69983 R14 2.08713 -0.00005 0.00000 -0.00014 -0.00014 2.08699 R15 2.08287 -0.00004 0.00000 -0.00018 -0.00018 2.08269 R16 1.83203 -0.00001 0.00000 -0.00012 -0.00012 1.83192 A1 1.94133 0.00019 0.00000 -0.00013 -0.00013 1.94120 A2 1.94025 -0.00015 0.00000 0.00053 0.00053 1.94077 A3 1.94760 -0.00002 0.00000 0.00022 0.00022 1.94782 A4 1.85923 -0.00001 0.00000 -0.00020 -0.00020 1.85903 A5 1.88587 -0.00005 0.00000 -0.00038 -0.00038 1.88549 A6 1.88608 0.00005 0.00000 -0.00008 -0.00008 1.88600 A7 2.18216 0.00001 0.00000 0.00069 0.00069 2.18285 A8 2.03166 -0.00012 0.00000 -0.00072 -0.00073 2.03093 A9 2.06930 0.00010 0.00000 0.00006 0.00006 2.06936 A10 2.17582 0.00069 0.00000 0.00153 0.00062 2.17644 A11 2.06549 0.00053 0.00000 0.00713 0.00623 2.07172 A12 2.03273 -0.00084 0.00000 0.00131 0.00040 2.03312 A13 2.18006 0.00064 0.00000 0.00079 -0.00005 2.18001 A14 2.03301 -0.00081 0.00000 0.00129 0.00044 2.03345 A15 2.06126 0.00054 0.00000 0.00736 0.00653 2.06779 A16 2.16919 0.00001 0.00000 -0.00065 -0.00065 2.16854 A17 2.09607 0.00008 0.00000 0.00030 0.00030 2.09636 A18 2.01793 -0.00010 0.00000 0.00035 0.00035 2.01828 A19 1.89425 0.00025 0.00000 0.00008 0.00008 1.89433 A20 1.90729 -0.00014 0.00000 0.00092 0.00092 1.90820 A21 1.91904 -0.00005 0.00000 -0.00018 -0.00018 1.91885 A22 1.92398 -0.00004 0.00000 0.00017 0.00017 1.92415 A23 1.94726 -0.00007 0.00000 -0.00088 -0.00088 1.94638 A24 1.87183 0.00004 0.00000 -0.00007 -0.00007 1.87176 A25 1.87682 0.00004 0.00000 -0.00086 -0.00086 1.87596 D1 2.09782 -0.00009 0.00000 0.00253 0.00253 2.10035 D2 -1.03084 0.00011 0.00000 -0.00001 -0.00001 -1.03084 D3 -2.11657 -0.00008 0.00000 0.00255 0.00255 -2.11403 D4 1.03796 0.00011 0.00000 0.00001 0.00001 1.03796 D5 -0.00962 -0.00014 0.00000 0.00296 0.00296 -0.00666 D6 -3.13827 0.00006 0.00000 0.00042 0.00042 -3.13785 D7 3.07195 0.00154 0.00000 0.03644 0.03654 3.10849 D8 0.08080 -0.00142 0.00000 -0.04510 -0.04520 0.03560 D9 -0.08283 0.00134 0.00000 0.03903 0.03912 -0.04371 D10 -3.07399 -0.00162 0.00000 -0.04252 -0.04262 -3.11661 D11 1.63363 -0.00429 0.00000 0.00000 0.00000 1.63363 D12 -1.65383 -0.00124 0.00000 0.07795 0.07790 -1.57593 D13 -1.65585 -0.00128 0.00000 0.08062 0.08057 -1.57528 D14 1.33988 0.00177 0.00000 0.15856 0.15846 1.49834 D15 3.04475 0.00151 0.00000 0.03270 0.03280 3.07755 D16 -0.09520 0.00133 0.00000 0.03477 0.03487 -0.06034 D17 0.05118 -0.00147 0.00000 -0.04592 -0.04602 0.00515 D18 -3.08878 -0.00165 0.00000 -0.04386 -0.04396 -3.13273 D19 2.20175 -0.00008 0.00000 0.00446 0.00445 2.20621 D20 -1.98272 -0.00006 0.00000 0.00525 0.00525 -1.97746 D21 0.06739 -0.00012 0.00000 0.00561 0.00561 0.07300 D22 -0.94141 0.00010 0.00000 0.00248 0.00248 -0.93894 D23 1.15730 0.00012 0.00000 0.00327 0.00327 1.16058 D24 -3.07577 0.00006 0.00000 0.00363 0.00363 -3.07215 D25 2.96990 -0.00003 0.00000 0.00008 0.00008 2.96997 D26 0.88159 0.00001 0.00000 -0.00119 -0.00119 0.88039 D27 -1.19619 0.00003 0.00000 -0.00066 -0.00066 -1.19685 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.105153 0.001800 NO RMS Displacement 0.036795 0.001200 NO Predicted change in Energy=-2.982536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053603 0.002526 -0.095271 2 6 0 0.118328 0.372522 1.358797 3 6 0 0.834865 -0.272707 2.284106 4 6 0 0.924704 0.124445 3.713435 5 6 0 0.149236 -0.354564 4.690161 6 6 0 0.303759 -0.003014 6.139098 7 8 0 -0.953629 0.465820 6.629327 8 1 0 -0.881486 0.538932 7.593279 9 1 0 0.622904 -0.898837 6.700635 10 1 0 1.093248 0.756502 6.259504 11 1 0 -0.655816 -1.050676 4.457228 12 1 0 1.730352 0.815077 3.978492 13 1 0 1.453308 -1.119203 1.973326 14 1 0 -0.479377 1.231321 1.667180 15 1 0 -0.975643 -0.229148 -0.401189 16 1 0 0.389193 0.832693 -0.731728 17 1 0 0.677870 -0.869683 -0.317635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501799 0.000000 3 C 2.519436 1.336391 0.000000 4 C 3.908954 2.501221 1.486198 0.000000 5 C 4.799689 3.409926 2.503176 1.335961 0.000000 6 C 6.239388 4.798613 3.900740 2.507122 1.498961 7 O 6.815378 5.379245 4.756583 3.485268 2.376911 8 H 7.763757 6.316335 5.638434 4.299687 3.207619 9 H 6.879018 5.514180 4.465724 3.171994 2.136024 10 H 6.483248 5.011471 4.114586 2.628758 2.142069 11 H 4.726284 3.496436 2.747695 2.105275 1.089468 12 H 4.479650 3.107616 2.203659 1.093753 2.091521 13 H 2.737981 2.094053 1.093440 2.203193 3.109094 14 H 2.213648 1.090820 2.090438 2.717311 3.471109 15 H 1.098456 2.157853 3.238926 4.546040 5.215642 16 H 1.098579 2.157642 3.242805 4.532975 5.555541 17 H 1.095401 2.160227 2.673964 4.159176 5.061899 6 7 8 9 10 6 C 0.000000 7 O 1.428690 0.000000 8 H 1.952729 0.969409 0.000000 9 H 1.104389 2.086343 2.264328 0.000000 10 H 1.102114 2.100231 2.392878 1.776503 0.000000 11 H 2.201606 2.665796 3.523151 2.586707 3.094077 12 H 2.715265 3.788491 4.468181 3.402059 2.369040 13 H 4.463295 5.475764 6.307499 4.804746 4.692465 14 H 4.704778 5.043194 5.979945 5.575685 4.877299 15 H 6.668085 7.064815 8.031832 7.310248 7.043908 16 H 6.921990 7.491521 8.426544 7.634974 7.027006 17 H 6.525371 7.259864 8.185251 7.018545 6.787913 11 12 13 14 15 11 H 0.000000 12 H 3.066598 0.000000 13 H 3.259275 2.799800 0.000000 14 H 3.608741 3.224643 3.058424 0.000000 15 H 4.937754 5.253039 3.511455 2.580193 0.000000 16 H 5.618219 4.897467 3.501364 2.582262 1.760551 17 H 4.960927 4.733163 2.431473 3.113346 1.775210 16 17 16 H 0.000000 17 H 1.775638 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8485150 0.8542690 0.8160639 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.8878736450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.021347 0.004413 -0.004718 Rot= 0.999995 -0.000893 0.000869 -0.002731 Ang= -0.34 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) = -309.820384034 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099297 -0.000086789 -0.000047152 2 6 -0.001639807 -0.000803112 0.000231664 3 6 0.002101408 0.002557306 -0.000349047 4 6 0.001312228 -0.003090410 0.000295243 5 6 -0.001225223 0.001458827 -0.000401697 6 6 -0.000160020 0.000206923 0.000106154 7 8 0.000143672 -0.000137516 -0.000004549 8 1 -0.000074249 0.000031671 0.000037456 9 1 -0.000039551 -0.000014556 -0.000035799 10 1 0.000070657 -0.000041341 -0.000027923 11 1 -0.000025090 -0.000084175 0.000101862 12 1 -0.000167520 0.000099890 0.000007217 13 1 -0.000186291 -0.000131293 0.000056973 14 1 -0.000065484 0.000009802 -0.000077361 15 1 0.000006663 0.000012632 0.000007820 16 1 0.000015702 0.000001327 0.000056805 17 1 0.000032201 0.000010814 0.000042334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090410 RMS 0.000765704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991955 RMS 0.000355026 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 14 out of 51 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-04 DEPred=-2.98D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.4270D+00 6.7739D-01 Trust test= 1.05D+00 RLast= 2.26D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00907 0.00927 0.01742 Eigenvalues --- 0.01985 0.02566 0.03033 0.03233 0.07109 Eigenvalues --- 0.07251 0.07410 0.07530 0.11724 0.13215 Eigenvalues --- 0.13471 0.14101 0.15601 0.16048 0.16186 Eigenvalues --- 0.16388 0.16947 0.17328 0.17874 0.20093 Eigenvalues --- 0.21230 0.22215 0.24587 0.32266 0.33156 Eigenvalues --- 0.33643 0.33797 0.33949 0.34216 0.34491 Eigenvalues --- 0.34767 0.34865 0.34926 0.35470 0.38193 Eigenvalues --- 0.43382 0.53726 0.58007 0.629251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48750342D-06 EMin= 2.30172572D-03 Quartic linear search produced a step of 0.13198. Iteration 1 RMS(Cart)= 0.00615805 RMS(Int)= 0.00004596 Iteration 2 RMS(Cart)= 0.00003315 RMS(Int)= 0.00003990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003990 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83799 -0.00004 -0.00000 -0.00005 -0.00005 2.83794 R2 2.07578 -0.00001 -0.00002 -0.00007 -0.00009 2.07569 R3 2.07601 -0.00003 -0.00002 -0.00000 -0.00002 2.07599 R4 2.07001 0.00000 -0.00002 0.00001 -0.00001 2.07000 R5 2.52541 0.00038 -0.00018 0.00072 0.00053 2.52595 R6 2.06135 0.00002 0.00001 0.00001 0.00002 2.06137 R7 2.80851 -0.00035 0.00066 -0.00148 -0.00082 2.80768 R8 2.06630 -0.00002 -0.00004 -0.00012 -0.00016 2.06614 R9 2.52460 0.00009 -0.00011 0.00013 0.00002 2.52462 R10 2.06689 -0.00006 -0.00003 -0.00021 -0.00024 2.06666 R11 2.83263 0.00008 -0.00006 0.00036 0.00030 2.83293 R12 2.05880 0.00005 -0.00001 0.00014 0.00013 2.05892 R13 2.69983 -0.00008 0.00004 -0.00036 -0.00032 2.69951 R14 2.08699 -0.00002 -0.00002 0.00004 0.00002 2.08701 R15 2.08269 0.00002 -0.00002 0.00008 0.00006 2.08275 R16 1.83192 0.00003 -0.00002 0.00007 0.00005 1.83197 A1 1.94120 0.00002 -0.00002 0.00019 0.00017 1.94137 A2 1.94077 -0.00007 0.00007 -0.00047 -0.00040 1.94037 A3 1.94782 -0.00006 0.00003 -0.00050 -0.00047 1.94735 A4 1.85903 0.00003 -0.00003 0.00029 0.00026 1.85930 A5 1.88549 0.00004 -0.00005 0.00056 0.00051 1.88599 A6 1.88600 0.00004 -0.00001 -0.00001 -0.00002 1.88598 A7 2.18285 -0.00015 0.00009 -0.00098 -0.00089 2.18196 A8 2.03093 -0.00002 -0.00010 -0.00012 -0.00022 2.03072 A9 2.06936 0.00017 0.00001 0.00110 0.00110 2.07046 A10 2.17644 0.00006 0.00008 -0.00023 -0.00029 2.17615 A11 2.07172 0.00004 0.00082 -0.00076 -0.00008 2.07165 A12 2.03312 -0.00004 0.00005 0.00109 0.00100 2.03412 A13 2.18001 0.00010 -0.00001 0.00005 -0.00008 2.17993 A14 2.03345 -0.00000 0.00006 0.00111 0.00104 2.03449 A15 2.06779 -0.00004 0.00086 -0.00113 -0.00040 2.06739 A16 2.16854 0.00002 -0.00009 0.00009 0.00001 2.16855 A17 2.09636 0.00010 0.00004 0.00091 0.00095 2.09731 A18 2.01828 -0.00012 0.00005 -0.00101 -0.00096 2.01731 A19 1.89433 0.00001 0.00001 -0.00021 -0.00020 1.89412 A20 1.90820 -0.00005 0.00012 -0.00058 -0.00046 1.90774 A21 1.91885 -0.00003 -0.00002 0.00012 0.00010 1.91895 A22 1.92415 -0.00003 0.00002 -0.00040 -0.00037 1.92378 A23 1.94638 0.00008 -0.00012 0.00110 0.00099 1.94737 A24 1.87176 0.00001 -0.00001 -0.00006 -0.00007 1.87169 A25 1.87596 0.00015 -0.00011 0.00093 0.00082 1.87678 D1 2.10035 -0.00001 0.00033 0.00029 0.00062 2.10097 D2 -1.03084 0.00002 -0.00000 0.00059 0.00059 -1.03025 D3 -2.11403 0.00000 0.00034 0.00047 0.00080 -2.11322 D4 1.03796 0.00003 0.00000 0.00077 0.00078 1.03874 D5 -0.00666 -0.00004 0.00039 -0.00021 0.00018 -0.00648 D6 -3.13785 -0.00001 0.00006 0.00010 0.00015 -3.13770 D7 3.10849 0.00059 0.00482 0.00165 0.00648 3.11497 D8 0.03560 -0.00053 -0.00597 -0.00009 -0.00607 0.02953 D9 -0.04371 0.00056 0.00516 0.00133 0.00650 -0.03721 D10 -3.11661 -0.00057 -0.00562 -0.00041 -0.00604 -3.12265 D11 1.63363 -0.00199 0.00000 0.00000 -0.00000 1.63363 D12 -1.57593 -0.00091 0.01028 0.00047 0.01075 -1.56518 D13 -1.57528 -0.00088 0.01063 0.00164 0.01226 -1.56302 D14 1.49834 0.00020 0.02091 0.00211 0.02301 1.52136 D15 3.07755 0.00058 0.00433 0.00085 0.00519 3.08274 D16 -0.06034 0.00059 0.00460 0.00297 0.00759 -0.05275 D17 0.00515 -0.00052 -0.00607 0.00029 -0.00580 -0.00064 D18 -3.13273 -0.00051 -0.00580 0.00241 -0.00340 -3.13614 D19 2.20621 0.00005 0.00059 0.00099 0.00158 2.20779 D20 -1.97746 -0.00000 0.00069 0.00004 0.00073 -1.97673 D21 0.07300 -0.00004 0.00074 -0.00031 0.00043 0.07343 D22 -0.93894 0.00004 0.00033 -0.00104 -0.00071 -0.93965 D23 1.16058 -0.00002 0.00043 -0.00200 -0.00156 1.15901 D24 -3.07215 -0.00005 0.00048 -0.00234 -0.00186 -3.07401 D25 2.96997 -0.00003 0.00001 0.00042 0.00043 2.97040 D26 0.88039 0.00004 -0.00016 0.00150 0.00134 0.88173 D27 -1.19685 -0.00001 -0.00009 0.00112 0.00104 -1.19581 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.016741 0.001800 NO RMS Displacement 0.006168 0.001200 NO Predicted change in Energy=-5.783101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051442 0.002429 -0.093380 2 6 0 0.122096 0.375783 1.359524 3 6 0 0.838543 -0.271555 2.283837 4 6 0 0.928642 0.123441 3.713294 5 6 0 0.152861 -0.356522 4.689315 6 6 0 0.303522 -0.002174 6.138141 7 8 0 -0.956784 0.461295 6.625475 8 1 0 -0.887271 0.536779 7.589465 9 1 0 0.625199 -0.896183 6.701140 10 1 0 1.090041 0.760402 6.258909 11 1 0 -0.648392 -1.057391 4.457229 12 1 0 1.727865 0.821246 3.978495 13 1 0 1.447022 -1.125291 1.973498 14 1 0 -0.470519 1.238380 1.667161 15 1 0 -0.979787 -0.224303 -0.396133 16 1 0 0.390208 0.829244 -0.732494 17 1 0 0.670727 -0.873573 -0.314731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501771 0.000000 3 C 2.519078 1.336674 0.000000 4 C 3.908310 2.500885 1.485762 0.000000 5 C 4.797217 3.409504 2.502739 1.335971 0.000000 6 C 6.236619 4.796972 3.900574 2.507277 1.499119 7 O 6.809558 5.376014 4.755006 3.485652 2.376731 8 H 7.758403 6.313233 5.637511 4.300360 3.207918 9 H 6.877660 5.513971 4.466346 3.171583 2.135832 10 H 6.481109 5.008874 4.114533 2.629054 2.142301 11 H 4.724513 3.499059 2.748117 2.105906 1.089535 12 H 4.478953 3.104181 2.203855 1.093627 2.091181 13 H 2.737038 2.094186 1.093353 2.203393 3.105079 14 H 2.213486 1.090828 2.091372 2.717978 3.473576 15 H 1.098408 2.157912 3.238950 4.544273 5.211733 16 H 1.098569 2.157326 3.242070 4.533553 5.555033 17 H 1.095395 2.159865 2.672665 4.157588 5.057271 6 7 8 9 10 6 C 0.000000 7 O 1.428520 0.000000 8 H 1.953152 0.969437 0.000000 9 H 1.104398 2.085939 2.264965 0.000000 10 H 1.102143 2.100792 2.393774 1.776492 0.000000 11 H 2.201156 2.665109 3.522691 2.585181 3.093957 12 H 2.714929 3.787268 4.467545 3.402680 2.368714 13 H 4.462425 5.471419 6.304799 4.804007 4.695532 14 H 4.704018 5.042340 5.978262 5.576550 4.873188 15 H 6.662805 7.055038 8.022319 7.307441 7.038709 16 H 6.921301 7.489291 8.424518 7.634871 7.026679 17 H 6.521789 7.252387 8.178800 7.016055 6.786636 11 12 13 14 15 11 H 0.000000 12 H 3.066767 0.000000 13 H 3.250275 2.808540 0.000000 14 H 3.617553 3.217011 3.059043 0.000000 15 H 4.935482 5.249946 3.509463 2.579919 0.000000 16 H 5.618835 4.897225 3.501351 2.581974 1.760678 17 H 4.954337 4.735160 2.429400 3.112986 1.775493 16 17 16 H 0.000000 17 H 1.775613 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8061714 0.8552097 0.8168296 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.9156977132 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.003327 0.000947 -0.000993 Rot= 1.000000 -0.000151 0.000132 -0.000549 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) = -309.820390156 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024971 0.000009499 -0.000036538 2 6 -0.001308017 -0.000930000 0.000350345 3 6 0.001401517 0.002050852 -0.000578083 4 6 0.000970699 -0.002329717 0.000459402 5 6 -0.001043699 0.001208135 -0.000256996 6 6 -0.000071230 0.000005169 0.000076907 7 8 0.000059806 -0.000008300 -0.000017252 8 1 -0.000004499 -0.000000260 -0.000006707 9 1 0.000006547 0.000001254 -0.000016433 10 1 -0.000002233 0.000004876 -0.000007420 11 1 -0.000012981 -0.000007529 0.000009731 12 1 -0.000005573 0.000010138 0.000038383 13 1 0.000000349 -0.000006568 -0.000013185 14 1 -0.000000820 0.000005592 -0.000004259 15 1 -0.000005471 -0.000000967 0.000006035 16 1 -0.000005171 -0.000010998 -0.000004575 17 1 -0.000004194 -0.000001175 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329717 RMS 0.000600959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001669820 RMS 0.000288095 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 14 out of 51 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= -6.12D-06 DEPred=-5.78D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.4270D+00 9.9856D-02 Trust test= 1.06D+00 RLast= 3.33D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00871 0.00923 0.01744 Eigenvalues --- 0.01985 0.02567 0.03037 0.03232 0.07123 Eigenvalues --- 0.07252 0.07410 0.07555 0.11709 0.13154 Eigenvalues --- 0.13415 0.14097 0.15584 0.16033 0.16160 Eigenvalues --- 0.16446 0.16922 0.17366 0.17828 0.20095 Eigenvalues --- 0.21222 0.22208 0.24572 0.32292 0.33164 Eigenvalues --- 0.33641 0.33797 0.33951 0.34216 0.34500 Eigenvalues --- 0.34759 0.34870 0.34929 0.35472 0.38118 Eigenvalues --- 0.43344 0.53732 0.58004 0.628071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.49614999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02440 -0.02440 Iteration 1 RMS(Cart)= 0.00020850 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83794 0.00003 -0.00000 0.00012 0.00012 2.83805 R2 2.07569 0.00000 -0.00000 0.00001 0.00001 2.07570 R3 2.07599 -0.00001 -0.00000 -0.00002 -0.00002 2.07598 R4 2.07000 -0.00000 -0.00000 -0.00000 -0.00000 2.06999 R5 2.52595 0.00003 0.00001 0.00003 0.00005 2.52599 R6 2.06137 0.00000 0.00000 0.00001 0.00001 2.06138 R7 2.80768 -0.00003 -0.00002 -0.00013 -0.00015 2.80753 R8 2.06614 0.00001 -0.00000 0.00003 0.00002 2.06616 R9 2.52462 0.00003 0.00000 0.00005 0.00005 2.52467 R10 2.06666 0.00001 -0.00001 0.00004 0.00004 2.06669 R11 2.83293 0.00003 0.00001 0.00009 0.00010 2.83302 R12 2.05892 0.00001 0.00000 0.00004 0.00004 2.05896 R13 2.69951 -0.00006 -0.00001 -0.00015 -0.00016 2.69935 R14 2.08701 -0.00001 0.00000 -0.00002 -0.00002 2.08699 R15 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 R16 1.83197 -0.00001 0.00000 -0.00001 -0.00001 1.83196 A1 1.94137 -0.00001 0.00000 -0.00010 -0.00009 1.94128 A2 1.94037 0.00002 -0.00001 0.00013 0.00012 1.94050 A3 1.94735 -0.00000 -0.00001 0.00001 -0.00000 1.94735 A4 1.85930 -0.00000 0.00001 -0.00002 -0.00001 1.85929 A5 1.88599 0.00000 0.00001 -0.00003 -0.00002 1.88597 A6 1.88598 -0.00000 -0.00000 0.00000 0.00000 1.88598 A7 2.18196 -0.00001 -0.00002 -0.00006 -0.00008 2.18187 A8 2.03072 0.00000 -0.00001 0.00001 0.00000 2.03072 A9 2.07046 0.00001 0.00003 0.00005 0.00008 2.07054 A10 2.17615 0.00004 -0.00001 0.00015 0.00014 2.17629 A11 2.07165 0.00001 -0.00000 -0.00018 -0.00019 2.07146 A12 2.03412 -0.00001 0.00002 0.00004 0.00006 2.03418 A13 2.17993 0.00004 -0.00000 0.00017 0.00017 2.18010 A14 2.03449 0.00001 0.00003 0.00018 0.00020 2.03469 A15 2.06739 -0.00002 -0.00001 -0.00034 -0.00035 2.06704 A16 2.16855 0.00001 0.00000 0.00004 0.00004 2.16858 A17 2.09731 0.00001 0.00002 0.00009 0.00011 2.09742 A18 2.01731 -0.00002 -0.00002 -0.00012 -0.00015 2.01716 A19 1.89412 0.00000 -0.00000 0.00000 -0.00000 1.89412 A20 1.90774 -0.00001 -0.00001 -0.00008 -0.00009 1.90766 A21 1.91895 -0.00001 0.00000 -0.00006 -0.00006 1.91889 A22 1.92378 0.00002 -0.00001 0.00017 0.00016 1.92394 A23 1.94737 -0.00000 0.00002 -0.00006 -0.00004 1.94732 A24 1.87169 0.00000 -0.00000 0.00003 0.00003 1.87172 A25 1.87678 0.00001 0.00002 0.00003 0.00005 1.87682 D1 2.10097 -0.00000 0.00002 0.00007 0.00008 2.10105 D2 -1.03025 -0.00000 0.00001 -0.00006 -0.00005 -1.03029 D3 -2.11322 -0.00000 0.00002 0.00007 0.00009 -2.11313 D4 1.03874 -0.00000 0.00002 -0.00006 -0.00004 1.03870 D5 -0.00648 0.00001 0.00000 0.00017 0.00017 -0.00631 D6 -3.13770 0.00001 0.00000 0.00004 0.00005 -3.13766 D7 3.11497 0.00042 0.00016 0.00000 0.00016 3.11514 D8 0.02953 -0.00042 -0.00015 0.00002 -0.00013 0.02940 D9 -0.03721 0.00042 0.00016 0.00013 0.00029 -0.03691 D10 -3.12265 -0.00042 -0.00015 0.00015 -0.00000 -3.12265 D11 1.63363 -0.00167 -0.00000 0.00000 -0.00000 1.63363 D12 -1.56518 -0.00084 0.00026 0.00003 0.00029 -1.56489 D13 -1.56302 -0.00084 0.00030 -0.00002 0.00028 -1.56274 D14 1.52136 -0.00001 0.00056 0.00001 0.00057 1.52193 D15 3.08274 0.00042 0.00013 0.00009 0.00022 3.08296 D16 -0.05275 0.00042 0.00019 -0.00007 0.00012 -0.05263 D17 -0.00064 -0.00042 -0.00014 0.00004 -0.00010 -0.00074 D18 -3.13614 -0.00042 -0.00008 -0.00011 -0.00019 -3.13633 D19 2.20779 -0.00001 0.00004 -0.00028 -0.00024 2.20755 D20 -1.97673 0.00000 0.00002 -0.00012 -0.00010 -1.97683 D21 0.07343 -0.00000 0.00001 -0.00016 -0.00015 0.07328 D22 -0.93965 -0.00001 -0.00002 -0.00013 -0.00015 -0.93980 D23 1.15901 0.00001 -0.00004 0.00003 -0.00000 1.15901 D24 -3.07401 0.00000 -0.00005 -0.00001 -0.00005 -3.07406 D25 2.97040 0.00000 0.00001 -0.00011 -0.00010 2.97030 D26 0.88173 0.00001 0.00003 -0.00012 -0.00009 0.88165 D27 -1.19581 -0.00001 0.00003 -0.00023 -0.00020 -1.19601 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.881285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4858 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R9 R(4,5) 1.336 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0936 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4991 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2322 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1752 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5749 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5298 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0594 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0585 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0169 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.3516 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6289 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.684 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6966 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.5466 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.9009 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.5678 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.453 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2485 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1671 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5835 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5253 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3057 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9478 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2242 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5758 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2402 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5315 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.3768 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.0289 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.0788 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.5154 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.3712 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.777 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.4749 -DE/DX = 0.0004 ! ! D8 D(1,2,3,13) 1.692 -DE/DX = -0.0004 ! ! D9 D(14,2,3,4) -2.1318 -DE/DX = 0.0004 ! ! D10 D(14,2,3,13) -178.9147 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) 93.6001 -DE/DX = -0.0017 ! ! D12 D(2,3,4,12) -89.6783 -DE/DX = -0.0008 ! ! D13 D(13,3,4,5) -89.5544 -DE/DX = -0.0008 ! ! D14 D(13,3,4,12) 87.1673 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.6282 -DE/DX = 0.0004 ! ! D16 D(3,4,5,11) -3.0224 -DE/DX = 0.0004 ! ! D17 D(12,4,5,6) -0.0367 -DE/DX = -0.0004 ! ! D18 D(12,4,5,11) -179.6873 -DE/DX = -0.0004 ! ! D19 D(4,5,6,7) 126.4969 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.2585 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.2074 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.838 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.4065 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.1275 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1914 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.5195 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02622959 RMS(Int)= 0.01082332 Iteration 2 RMS(Cart)= 0.00044281 RMS(Int)= 0.01082017 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.01082017 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082017 Iteration 1 RMS(Cart)= 0.01329957 RMS(Int)= 0.00545133 Iteration 2 RMS(Cart)= 0.00672078 RMS(Int)= 0.00609396 Iteration 3 RMS(Cart)= 0.00338903 RMS(Int)= 0.00681902 Iteration 4 RMS(Cart)= 0.00170713 RMS(Int)= 0.00725524 Iteration 5 RMS(Cart)= 0.00085944 RMS(Int)= 0.00748930 Iteration 6 RMS(Cart)= 0.00043255 RMS(Int)= 0.00761037 Iteration 7 RMS(Cart)= 0.00021767 RMS(Int)= 0.00767208 Iteration 8 RMS(Cart)= 0.00010953 RMS(Int)= 0.00770333 Iteration 9 RMS(Cart)= 0.00005511 RMS(Int)= 0.00771910 Iteration 10 RMS(Cart)= 0.00002773 RMS(Int)= 0.00772704 Iteration 11 RMS(Cart)= 0.00001395 RMS(Int)= 0.00773104 Iteration 12 RMS(Cart)= 0.00000702 RMS(Int)= 0.00773306 Iteration 13 RMS(Cart)= 0.00000353 RMS(Int)= 0.00773407 Iteration 14 RMS(Cart)= 0.00000178 RMS(Int)= 0.00773458 Iteration 15 RMS(Cart)= 0.00000089 RMS(Int)= 0.00773484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077323 0.001261 -0.114941 2 6 0 0.117282 0.386193 1.336204 3 6 0 0.776975 -0.280621 2.288724 4 6 0 0.868539 0.146719 3.708703 5 6 0 0.137735 -0.359056 4.706334 6 6 0 0.316856 0.001639 6.150426 7 8 0 -0.944506 0.421758 6.673073 8 1 0 -0.850568 0.500410 7.634757 9 1 0 0.685121 -0.880261 6.704057 10 1 0 1.079664 0.791135 6.248879 11 1 0 -0.645074 -1.087550 4.497111 12 1 0 1.668649 0.848891 3.959422 13 1 0 1.381924 -1.143197 1.996343 14 1 0 -0.448711 1.275528 1.616970 15 1 0 -0.952431 -0.186077 -0.448449 16 1 0 0.470008 0.806936 -0.750393 17 1 0 0.666628 -0.901705 -0.308474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501862 0.000000 3 C 2.519241 1.336836 0.000000 4 C 3.907356 2.500097 1.485714 0.000000 5 C 4.835098 3.451607 2.501923 1.336096 0.000000 6 C 6.269944 4.833679 3.899247 2.507472 1.499195 7 O 6.877360 5.441584 4.762284 3.485724 2.376758 8 H 7.820994 6.373504 5.642604 4.300503 3.207972 9 H 6.902553 5.544385 4.456812 3.171826 2.135927 10 H 6.490515 5.022403 4.113771 2.629133 2.142339 11 H 4.793578 3.569936 2.747786 2.106189 1.089618 12 H 4.455472 3.082548 2.205021 1.093655 2.088232 13 H 2.733000 2.091444 1.093383 2.204455 3.083331 14 H 2.213590 1.090914 2.091688 2.717481 3.544002 15 H 1.098507 2.157954 3.239120 4.550670 5.271639 16 H 1.098687 2.157621 3.242413 4.525290 5.589796 17 H 1.095483 2.159960 2.672705 4.156641 5.071734 6 7 8 9 10 6 C 0.000000 7 O 1.428528 0.000000 8 H 1.953173 0.969457 0.000000 9 H 1.104480 2.086121 2.265126 0.000000 10 H 1.102213 2.100867 2.393945 1.776631 0.000000 11 H 2.201157 2.665048 3.522594 2.585150 3.094006 12 H 2.710292 3.791427 4.469449 3.389737 2.364709 13 H 4.438628 5.452812 6.283086 4.766260 4.681566 14 H 4.770860 5.151593 6.080794 5.640165 4.901546 15 H 6.722461 7.147420 8.112944 7.370334 7.066722 16 H 6.949336 7.566840 8.494034 7.646028 7.025791 17 H 6.531137 7.286240 8.207479 7.012588 6.784923 11 12 13 14 15 11 H 0.000000 12 H 3.064674 0.000000 13 H 3.219574 2.811460 0.000000 14 H 3.730671 3.186270 3.057021 0.000000 15 H 5.036436 5.231688 3.513162 2.579919 0.000000 16 H 5.689357 4.860130 3.489867 2.582254 1.760846 17 H 4.984851 4.720547 2.425314 3.113143 1.775689 16 17 16 H 0.000000 17 H 1.775783 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.3599227 0.8408833 0.8082531 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.5686939948 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.32D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.026794 0.006946 0.009418 Rot= 0.999995 -0.001055 -0.000921 -0.002786 Ang= -0.36 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) = -309.819824944 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300352 -0.000103789 0.000052849 2 6 -0.001603443 -0.001008818 0.000229982 3 6 0.003831837 0.005488959 -0.002206382 4 6 0.002773251 -0.006313998 0.001959996 5 6 -0.001444874 0.001370032 -0.000081156 6 6 -0.000309524 0.000141013 -0.000111626 7 8 0.000115895 -0.000017159 0.000112007 8 1 -0.000023111 0.000016358 -0.000007281 9 1 -0.000018714 0.000000440 -0.000088053 10 1 -0.000025613 -0.000022618 -0.000005458 11 1 -0.000206585 0.000203509 0.000045395 12 1 -0.001154209 0.001592147 -0.000732542 13 1 -0.001411774 -0.001222104 0.000813336 14 1 -0.000243058 -0.000127724 -0.000038576 15 1 0.000082206 -0.000023382 -0.000078080 16 1 -0.000028528 -0.000012036 0.000113451 17 1 -0.000033406 0.000039171 0.000022138 ------------------------------------------------------------------- Cartesian Forces: Max 0.006313998 RMS 0.001519193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002808303 RMS 0.000600406 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 15 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00875 0.00923 0.01745 Eigenvalues --- 0.01984 0.02572 0.03040 0.03232 0.07124 Eigenvalues --- 0.07252 0.07410 0.07555 0.11706 0.13152 Eigenvalues --- 0.13372 0.14087 0.15584 0.16017 0.16130 Eigenvalues --- 0.16431 0.16922 0.17355 0.17827 0.20099 Eigenvalues --- 0.21217 0.22208 0.24573 0.32291 0.33163 Eigenvalues --- 0.33641 0.33797 0.33951 0.34216 0.34500 Eigenvalues --- 0.34759 0.34870 0.34929 0.35472 0.38114 Eigenvalues --- 0.43343 0.53732 0.58004 0.628071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.70399482D-04 EMin= 2.30173589D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04421572 RMS(Int)= 0.00133973 Iteration 2 RMS(Cart)= 0.00183003 RMS(Int)= 0.00034803 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00034803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034803 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 -0.00007 0.00000 0.00066 0.00066 2.83877 R2 2.07588 -0.00005 0.00000 -0.00022 -0.00022 2.07566 R3 2.07622 -0.00008 0.00000 -0.00024 -0.00024 2.07597 R4 2.07016 -0.00005 0.00000 -0.00022 -0.00022 2.06994 R5 2.52625 0.00022 0.00000 -0.00042 -0.00042 2.52584 R6 2.06153 0.00001 0.00000 0.00013 0.00013 2.06166 R7 2.80759 0.00015 0.00000 0.00227 0.00227 2.80986 R8 2.06619 -0.00003 0.00000 -0.00045 -0.00045 2.06574 R9 2.52486 0.00030 0.00000 -0.00031 -0.00031 2.52455 R10 2.06671 0.00001 0.00000 -0.00036 -0.00036 2.06635 R11 2.83307 -0.00010 0.00000 0.00048 0.00048 2.83354 R12 2.05908 0.00000 0.00000 0.00030 0.00030 2.05938 R13 2.69953 -0.00004 0.00000 -0.00122 -0.00122 2.69830 R14 2.08716 -0.00005 0.00000 -0.00019 -0.00019 2.08697 R15 2.08288 -0.00003 0.00000 -0.00006 -0.00006 2.08282 R16 1.83201 -0.00001 0.00000 -0.00016 -0.00016 1.83184 A1 1.94121 0.00018 0.00000 -0.00058 -0.00058 1.94063 A2 1.94055 -0.00014 0.00000 0.00104 0.00104 1.94159 A3 1.94727 -0.00002 0.00000 -0.00032 -0.00032 1.94695 A4 1.85929 -0.00001 0.00000 -0.00003 -0.00003 1.85926 A5 1.88606 -0.00005 0.00000 -0.00004 -0.00004 1.88603 A6 1.88598 0.00005 0.00000 -0.00007 -0.00007 1.88591 A7 2.18186 0.00003 0.00000 -0.00073 -0.00073 2.18113 A8 2.03065 -0.00011 0.00000 -0.00085 -0.00086 2.02979 A9 2.07063 0.00008 0.00000 0.00162 0.00162 2.07225 A10 2.17479 0.00053 0.00000 0.00103 -0.00019 2.17460 A11 2.06690 0.00037 0.00000 0.00428 0.00306 2.06996 A12 2.03576 -0.00067 0.00000 0.00384 0.00263 2.03839 A13 2.17858 0.00050 0.00000 0.00069 -0.00044 2.17814 A14 2.03629 -0.00065 0.00000 0.00477 0.00365 2.03994 A15 2.06239 0.00039 0.00000 0.00348 0.00236 2.06474 A16 2.16857 0.00004 0.00000 -0.00029 -0.00029 2.16828 A17 2.09748 0.00006 0.00000 0.00181 0.00180 2.09929 A18 2.01712 -0.00010 0.00000 -0.00154 -0.00154 2.01558 A19 1.89407 0.00025 0.00000 -0.00004 -0.00004 1.89403 A20 1.90770 -0.00014 0.00000 -0.00019 -0.00019 1.90751 A21 1.91884 -0.00005 0.00000 -0.00052 -0.00052 1.91831 A22 1.92393 -0.00004 0.00000 0.00097 0.00097 1.92490 A23 1.94739 -0.00007 0.00000 -0.00020 -0.00020 1.94719 A24 1.87172 0.00004 0.00000 -0.00002 -0.00002 1.87170 A25 1.87678 0.00005 0.00000 0.00025 0.00025 1.87703 D1 2.10107 -0.00009 0.00000 0.00292 0.00292 2.10399 D2 -1.03028 0.00010 0.00000 -0.00086 -0.00086 -1.03114 D3 -2.11313 -0.00008 0.00000 0.00318 0.00318 -2.10995 D4 1.03871 0.00011 0.00000 -0.00060 -0.00060 1.03811 D5 -0.00631 -0.00013 0.00000 0.00358 0.00358 -0.00272 D6 -3.13766 0.00006 0.00000 -0.00019 -0.00019 -3.13785 D7 3.08358 0.00122 0.00000 0.04451 0.04451 3.12810 D8 0.06094 -0.00106 0.00000 -0.05038 -0.05039 0.01055 D9 -0.06847 0.00103 0.00000 0.04835 0.04836 -0.02011 D10 -3.09111 -0.00125 0.00000 -0.04653 -0.04654 -3.13765 D11 1.75929 -0.00281 0.00000 0.00000 0.00000 1.75929 D12 -1.50166 -0.00047 0.00000 0.08985 0.08988 -1.41178 D13 -1.49933 -0.00050 0.00000 0.09338 0.09337 -1.40596 D14 1.52291 0.00184 0.00000 0.18323 0.18325 1.70616 D15 3.05141 0.00120 0.00000 0.04021 0.04019 3.09160 D16 -0.08418 0.00102 0.00000 0.04406 0.04405 -0.04014 D17 0.03080 -0.00111 0.00000 -0.05094 -0.05093 -0.02013 D18 -3.10479 -0.00128 0.00000 -0.04710 -0.04708 3.13132 D19 2.20756 -0.00007 0.00000 0.00352 0.00352 2.21108 D20 -1.97682 -0.00005 0.00000 0.00455 0.00455 -1.97227 D21 0.07328 -0.00012 0.00000 0.00412 0.00412 0.07740 D22 -0.93978 0.00009 0.00000 -0.00016 -0.00016 -0.93994 D23 1.15902 0.00012 0.00000 0.00087 0.00088 1.15989 D24 -3.07406 0.00005 0.00000 0.00044 0.00044 -3.07362 D25 2.97030 -0.00003 0.00000 -0.00022 -0.00022 2.97008 D26 0.88162 0.00001 0.00000 -0.00054 -0.00054 0.88108 D27 -1.19607 0.00003 0.00000 -0.00103 -0.00103 -1.19710 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.134491 0.001800 NO RMS Displacement 0.044885 0.001200 NO Predicted change in Energy=-3.586606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062211 0.002467 -0.104518 2 6 0 0.148161 0.403024 1.340750 3 6 0 0.805840 -0.275616 2.285974 4 6 0 0.899151 0.137331 3.711344 5 6 0 0.166736 -0.376458 4.703467 6 6 0 0.314006 0.005628 6.145917 7 8 0 -0.966293 0.393096 6.645462 8 1 0 -0.889047 0.485139 7.607355 9 1 0 0.701494 -0.858227 6.714472 10 1 0 1.050863 0.819235 6.245369 11 1 0 -0.591107 -1.130843 4.493253 12 1 0 1.643699 0.899361 3.957558 13 1 0 1.334957 -1.189037 2.001968 14 1 0 -0.377542 1.316960 1.621119 15 1 0 -0.980939 -0.149748 -0.412959 16 1 0 0.470786 0.784280 -0.759244 17 1 0 0.612440 -0.924588 -0.298542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502210 0.000000 3 C 2.518883 1.336616 0.000000 4 C 3.908896 2.500859 1.486914 0.000000 5 C 4.824026 3.451927 2.502577 1.335934 0.000000 6 C 6.255506 4.824423 3.901302 2.507366 1.499447 7 O 6.839053 5.420523 4.753184 3.486308 2.376407 8 H 7.785297 6.352391 5.636353 4.300874 3.207740 9 H 6.902761 5.547416 4.467876 3.170013 2.135934 10 H 6.478087 5.004337 4.115282 2.628553 2.142155 11 H 4.780242 3.582951 2.748627 2.107253 1.089776 12 H 4.450391 3.054613 2.208341 1.093463 2.089381 13 H 2.734382 2.092929 1.093143 2.207068 3.053379 14 H 2.213390 1.090985 2.092540 2.718549 3.558760 15 H 1.098393 2.157758 3.239238 4.541699 5.248463 16 H 1.098559 2.158568 3.241758 4.537422 5.592939 17 H 1.095367 2.159951 2.671758 4.158012 5.051652 6 7 8 9 10 6 C 0.000000 7 O 1.427880 0.000000 8 H 1.952708 0.969369 0.000000 9 H 1.104377 2.086165 2.265324 0.000000 10 H 1.102182 2.100140 2.393716 1.776512 0.000000 11 H 2.200476 2.663674 3.521050 2.584368 3.093345 12 H 2.712150 3.780633 4.461771 3.402564 2.364732 13 H 4.431916 5.418573 6.258548 4.766384 4.703225 14 H 4.761473 5.142390 6.065359 5.642518 4.865363 15 H 6.687292 7.079279 8.045928 7.357500 7.028547 16 H 6.950692 7.553005 8.481663 7.655553 7.028678 17 H 6.518083 7.242090 8.169761 7.013893 6.786450 11 12 13 14 15 11 H 0.000000 12 H 3.066440 0.000000 13 H 3.149542 2.877683 0.000000 14 H 3.779749 3.117491 3.059038 0.000000 15 H 5.018508 5.204879 3.503622 2.579301 0.000000 16 H 5.690697 4.861809 3.502151 2.582544 1.760633 17 H 4.944933 4.743908 2.425759 3.112828 1.775479 16 17 16 H 0.000000 17 H 1.775540 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.0273129 0.8464155 0.8127390 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.6807222262 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.33D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.027245 0.004492 -0.006306 Rot= 0.999994 -0.001004 0.001054 -0.003294 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) = -309.820199049 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116780 0.000000268 0.000223267 2 6 -0.000111898 0.000027376 -0.000349810 3 6 0.000456514 0.000409456 0.000135307 4 6 0.000243189 -0.000468187 0.000001065 5 6 -0.000318778 -0.000013699 0.000209997 6 6 0.000205911 0.000065386 -0.000362891 7 8 -0.000213570 -0.000018343 0.000092273 8 1 -0.000008428 0.000004879 0.000044828 9 1 -0.000040452 -0.000002386 0.000073823 10 1 0.000053983 -0.000021447 0.000013804 11 1 0.000100783 -0.000041117 -0.000034634 12 1 -0.000125019 0.000066078 -0.000285187 13 1 -0.000170864 -0.000051662 0.000206049 14 1 0.000032559 0.000019675 -0.000000900 15 1 -0.000006491 -0.000009509 -0.000030406 16 1 0.000017452 0.000041494 0.000052567 17 1 0.000001887 -0.000008259 0.000010849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468187 RMS 0.000169168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362079 RMS 0.000105379 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 15 out of 51 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= -3.74D-04 DEPred=-3.59D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.4270D+00 7.8178D-01 Trust test= 1.04D+00 RLast= 2.61D-01 DXMaxT set to 8.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00818 0.00923 0.01747 Eigenvalues --- 0.01982 0.02566 0.03037 0.03251 0.07122 Eigenvalues --- 0.07251 0.07415 0.07553 0.11712 0.13158 Eigenvalues --- 0.13391 0.14094 0.15586 0.16032 0.16165 Eigenvalues --- 0.16424 0.16917 0.17335 0.17824 0.20094 Eigenvalues --- 0.21226 0.22208 0.24564 0.32298 0.33169 Eigenvalues --- 0.33642 0.33799 0.33953 0.34215 0.34504 Eigenvalues --- 0.34759 0.34870 0.34932 0.35473 0.38164 Eigenvalues --- 0.43356 0.53733 0.57996 0.627941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26448387D-06 EMin= 2.30211325D-03 Quartic linear search produced a step of 0.14889. Iteration 1 RMS(Cart)= 0.00924934 RMS(Int)= 0.00007268 Iteration 2 RMS(Cart)= 0.00005754 RMS(Int)= 0.00006029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006029 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83877 -0.00025 0.00010 -0.00099 -0.00089 2.83788 R2 2.07566 0.00002 -0.00003 0.00008 0.00004 2.07571 R3 2.07597 0.00000 -0.00004 0.00006 0.00003 2.07600 R4 2.06994 0.00001 -0.00003 0.00004 0.00001 2.06995 R5 2.52584 0.00019 -0.00006 0.00036 0.00030 2.52614 R6 2.06166 0.00000 0.00002 -0.00002 0.00000 2.06166 R7 2.80986 -0.00036 0.00034 -0.00118 -0.00084 2.80902 R8 2.06574 -0.00009 -0.00007 -0.00027 -0.00034 2.06540 R9 2.52455 0.00016 -0.00005 0.00030 0.00025 2.52480 R10 2.06635 -0.00010 -0.00005 -0.00033 -0.00038 2.06596 R11 2.83354 -0.00013 0.00007 -0.00051 -0.00043 2.83311 R12 2.05938 -0.00004 0.00004 -0.00015 -0.00011 2.05927 R13 2.69830 0.00024 -0.00018 0.00079 0.00060 2.69891 R14 2.08697 0.00003 -0.00003 0.00010 0.00008 2.08705 R15 2.08282 0.00002 -0.00001 0.00005 0.00004 2.08286 R16 1.83184 0.00004 -0.00002 0.00009 0.00007 1.83191 A1 1.94063 0.00006 -0.00009 0.00010 0.00001 1.94064 A2 1.94159 -0.00011 0.00015 -0.00045 -0.00030 1.94129 A3 1.94695 -0.00001 -0.00005 0.00002 -0.00003 1.94692 A4 1.85926 0.00002 -0.00000 0.00015 0.00014 1.85940 A5 1.88603 -0.00001 -0.00001 0.00001 0.00001 1.88603 A6 1.88591 0.00004 -0.00001 0.00020 0.00019 1.88610 A7 2.18113 0.00007 -0.00011 0.00054 0.00043 2.18156 A8 2.02979 -0.00003 -0.00013 0.00002 -0.00011 2.02968 A9 2.07225 -0.00004 0.00024 -0.00056 -0.00032 2.07193 A10 2.17460 -0.00003 -0.00003 -0.00063 -0.00087 2.17373 A11 2.06996 0.00017 0.00046 0.00092 0.00116 2.07112 A12 2.03839 -0.00014 0.00039 -0.00027 -0.00009 2.03830 A13 2.17814 0.00002 -0.00006 -0.00043 -0.00069 2.17746 A14 2.03994 -0.00026 0.00054 -0.00097 -0.00062 2.03932 A15 2.06474 0.00024 0.00035 0.00140 0.00156 2.06630 A16 2.16828 -0.00004 -0.00004 -0.00015 -0.00019 2.16809 A17 2.09929 -0.00004 0.00027 -0.00061 -0.00034 2.09894 A18 2.01558 0.00008 -0.00023 0.00074 0.00051 2.01608 A19 1.89403 0.00002 -0.00001 -0.00020 -0.00021 1.89382 A20 1.90751 0.00005 -0.00003 0.00056 0.00053 1.90804 A21 1.91831 -0.00000 -0.00008 0.00017 0.00009 1.91841 A22 1.92490 -0.00010 0.00014 -0.00093 -0.00078 1.92412 A23 1.94719 0.00005 -0.00003 0.00054 0.00051 1.94769 A24 1.87170 -0.00002 -0.00000 -0.00013 -0.00013 1.87158 A25 1.87703 0.00002 0.00004 -0.00002 0.00001 1.87704 D1 2.10399 0.00000 0.00043 0.00057 0.00101 2.10500 D2 -1.03114 0.00002 -0.00013 -0.00000 -0.00013 -1.03127 D3 -2.10995 0.00000 0.00047 0.00053 0.00100 -2.10894 D4 1.03811 0.00002 -0.00009 -0.00005 -0.00014 1.03797 D5 -0.00272 -0.00002 0.00053 0.00048 0.00102 -0.00171 D6 -3.13785 -0.00001 -0.00003 -0.00010 -0.00013 -3.13797 D7 3.12810 0.00015 0.00663 0.00225 0.00888 3.13698 D8 0.01055 -0.00003 -0.00750 0.00114 -0.00637 0.00419 D9 -0.02011 0.00014 0.00720 0.00284 0.01005 -0.01006 D10 -3.13765 -0.00004 -0.00693 0.00174 -0.00520 3.14034 D11 1.75929 -0.00011 0.00000 0.00000 0.00000 1.75929 D12 -1.41178 0.00006 0.01338 0.00035 0.01374 -1.39804 D13 -1.40596 0.00007 0.01390 0.00110 0.01500 -1.39095 D14 1.70616 0.00024 0.02728 0.00146 0.02874 1.73490 D15 3.09160 0.00014 0.00598 0.00141 0.00740 3.09900 D16 -0.04014 0.00016 0.00656 0.00398 0.01054 -0.02960 D17 -0.02013 -0.00002 -0.00758 0.00109 -0.00650 -0.02663 D18 3.13132 -0.00000 -0.00701 0.00366 -0.00336 3.12796 D19 2.21108 0.00006 0.00052 0.00138 0.00191 2.21298 D20 -1.97227 -0.00001 0.00068 0.00047 0.00114 -1.97113 D21 0.07740 -0.00001 0.00061 0.00074 0.00135 0.07875 D22 -0.93994 0.00004 -0.00002 -0.00108 -0.00110 -0.94105 D23 1.15989 -0.00003 0.00013 -0.00200 -0.00187 1.15803 D24 -3.07362 -0.00003 0.00007 -0.00172 -0.00166 -3.07528 D25 2.97008 -0.00001 -0.00003 0.00001 -0.00002 2.97006 D26 0.88108 -0.00003 -0.00008 0.00000 -0.00008 0.88101 D27 -1.19710 0.00003 -0.00015 0.00043 0.00028 -1.19682 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.028784 0.001800 NO RMS Displacement 0.009275 0.001200 NO Predicted change in Energy=-8.150342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058235 0.002827 -0.101357 2 6 0 0.154482 0.405670 1.342139 3 6 0 0.812063 -0.275375 2.285924 4 6 0 0.905550 0.135726 3.711353 5 6 0 0.172268 -0.379358 4.702344 6 6 0 0.312964 0.007041 6.144062 7 8 0 -0.971699 0.387038 6.639035 8 1 0 -0.897930 0.481883 7.600964 9 1 0 0.703976 -0.852794 6.716365 10 1 0 1.044446 0.825479 6.243769 11 1 0 -0.578966 -1.140055 4.491453 12 1 0 1.641468 0.906417 3.955644 13 1 0 1.328529 -1.196447 2.004048 14 1 0 -0.362310 1.324551 1.622911 15 1 0 -0.987635 -0.141545 -0.404394 16 1 0 0.470031 0.780061 -0.759533 17 1 0 0.599944 -0.929114 -0.295982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501740 0.000000 3 C 2.518882 1.336774 0.000000 4 C 3.907987 2.500030 1.486469 0.000000 5 C 4.820229 3.450734 2.501846 1.336067 0.000000 6 C 6.250613 4.821047 3.900524 2.507148 1.499217 7 O 6.829441 5.415325 4.750807 3.486910 2.376299 8 H 7.776213 6.347147 5.634461 4.301329 3.207656 9 H 6.901478 5.546889 4.469217 3.169842 2.136150 10 H 6.473792 4.999426 4.114658 2.628342 2.142036 11 H 4.775574 3.584047 2.747178 2.107121 1.089719 12 H 4.447736 3.048325 2.207376 1.093260 2.090293 13 H 2.735806 2.093631 1.092963 2.206465 3.047191 14 H 2.212896 1.090986 2.092487 2.717051 3.559773 15 H 1.098417 2.157371 3.239542 4.538767 5.242204 16 H 1.098574 2.157954 3.241256 4.538025 5.591513 17 H 1.095373 2.159519 2.671818 4.157645 5.046622 6 7 8 9 10 6 C 0.000000 7 O 1.428200 0.000000 8 H 1.953023 0.969404 0.000000 9 H 1.104417 2.085917 2.264946 0.000000 10 H 1.102202 2.100788 2.394339 1.776476 0.000000 11 H 2.200565 2.664275 3.521573 2.584316 3.093445 12 H 2.713480 3.781400 4.462861 3.405186 2.366115 13 H 4.429388 5.411246 6.252950 4.765931 4.705755 14 H 4.757377 5.139239 6.060866 5.641016 4.855962 15 H 6.678017 7.063253 8.030097 7.353409 7.018729 16 H 6.948515 7.547971 8.476918 7.655716 7.026966 17 H 6.514055 7.231651 8.160655 7.013534 6.785611 11 12 13 14 15 11 H 0.000000 12 H 3.066833 0.000000 13 H 3.135108 2.885948 0.000000 14 H 3.788107 3.103483 3.059352 0.000000 15 H 5.013317 5.198109 3.504001 2.578843 0.000000 16 H 5.688593 4.860157 3.504423 2.581725 1.760759 17 H 4.934963 4.746606 2.427435 3.112409 1.775507 16 17 16 H 0.000000 17 H 1.775678 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.9529147 0.8480184 0.8140022 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.7299405063 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.34D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.005489 0.000404 -0.001500 Rot= 1.000000 -0.000173 0.000243 -0.000716 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) = -309.820207573 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021912 -0.000020162 0.000020179 2 6 0.000259479 0.000145003 -0.000085299 3 6 -0.000244695 -0.000319203 0.000133042 4 6 -0.000226538 0.000374359 -0.000050255 5 6 0.000199399 -0.000212271 0.000087275 6 6 0.000095588 -0.000020177 -0.000105124 7 8 -0.000071365 0.000020761 0.000027497 8 1 0.000008959 -0.000003507 0.000008657 9 1 -0.000009727 0.000009676 0.000026536 10 1 -0.000011594 0.000000839 0.000018758 11 1 0.000003774 -0.000001297 -0.000018118 12 1 0.000010751 -0.000002015 -0.000031628 13 1 -0.000002978 0.000000906 -0.000008979 14 1 -0.000000261 0.000015236 0.000012107 15 1 0.000007164 0.000002812 -0.000016754 16 1 0.000002166 0.000007304 -0.000006234 17 1 0.000001789 0.000001736 -0.000011658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374359 RMS 0.000107899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312821 RMS 0.000056251 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 15 out of 51 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= -8.52D-06 DEPred=-8.15D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.4270D+00 1.2491D-01 Trust test= 1.05D+00 RLast= 4.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00796 0.00923 0.01747 Eigenvalues --- 0.01983 0.02568 0.03036 0.03250 0.07121 Eigenvalues --- 0.07252 0.07416 0.07550 0.11719 0.13052 Eigenvalues --- 0.13385 0.14095 0.15589 0.16001 0.16136 Eigenvalues --- 0.16435 0.16906 0.17259 0.17841 0.20084 Eigenvalues --- 0.21226 0.22201 0.24557 0.32334 0.33186 Eigenvalues --- 0.33640 0.33797 0.33949 0.34216 0.34507 Eigenvalues --- 0.34759 0.34867 0.34950 0.35486 0.38246 Eigenvalues --- 0.43255 0.53730 0.58002 0.627651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.98942221D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00781 -0.00781 Iteration 1 RMS(Cart)= 0.00030305 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83788 0.00002 -0.00001 0.00003 0.00002 2.83790 R2 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07570 R3 2.07600 0.00001 0.00000 0.00003 0.00003 2.07603 R4 2.06995 0.00000 0.00000 0.00001 0.00001 2.06996 R5 2.52614 0.00002 0.00000 0.00003 0.00003 2.52617 R6 2.06166 0.00002 0.00000 0.00006 0.00006 2.06172 R7 2.80902 0.00001 -0.00001 0.00002 0.00002 2.80904 R8 2.06540 0.00000 -0.00000 0.00001 0.00001 2.06541 R9 2.52480 -0.00001 0.00000 -0.00002 -0.00001 2.52479 R10 2.06596 -0.00000 -0.00000 0.00000 -0.00000 2.06596 R11 2.83311 -0.00002 -0.00000 -0.00008 -0.00008 2.83303 R12 2.05927 0.00000 -0.00000 0.00001 0.00001 2.05928 R13 2.69891 0.00007 0.00000 0.00021 0.00021 2.69912 R14 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R15 2.08286 -0.00001 0.00000 -0.00002 -0.00002 2.08284 R16 1.83191 0.00001 0.00000 0.00001 0.00001 1.83192 A1 1.94064 0.00002 0.00000 0.00014 0.00014 1.94078 A2 1.94129 -0.00001 -0.00000 -0.00006 -0.00007 1.94122 A3 1.94692 0.00001 -0.00000 0.00011 0.00011 1.94703 A4 1.85940 -0.00001 0.00000 -0.00010 -0.00010 1.85930 A5 1.88603 -0.00001 0.00000 -0.00002 -0.00002 1.88601 A6 1.88610 -0.00001 0.00000 -0.00007 -0.00007 1.88603 A7 2.18156 0.00002 0.00000 0.00010 0.00010 2.18167 A8 2.02968 0.00000 -0.00000 0.00002 0.00002 2.02970 A9 2.07193 -0.00002 -0.00000 -0.00012 -0.00013 2.07180 A10 2.17373 0.00001 -0.00001 0.00005 0.00004 2.17378 A11 2.07112 -0.00001 0.00001 -0.00006 -0.00005 2.07107 A12 2.03830 0.00001 -0.00000 0.00001 0.00000 2.03830 A13 2.17746 0.00004 -0.00001 0.00019 0.00019 2.17764 A14 2.03932 -0.00005 -0.00000 -0.00031 -0.00032 2.03901 A15 2.06630 0.00001 0.00001 0.00012 0.00013 2.06643 A16 2.16809 -0.00002 -0.00000 -0.00010 -0.00010 2.16799 A17 2.09894 -0.00001 -0.00000 -0.00006 -0.00006 2.09888 A18 2.01608 0.00003 0.00000 0.00015 0.00016 2.01624 A19 1.89382 0.00001 -0.00000 0.00003 0.00003 1.89386 A20 1.90804 0.00002 0.00000 0.00021 0.00022 1.90826 A21 1.91841 0.00002 0.00000 0.00015 0.00015 1.91856 A22 1.92412 -0.00003 -0.00001 -0.00020 -0.00021 1.92391 A23 1.94769 -0.00002 0.00000 -0.00015 -0.00015 1.94755 A24 1.87158 -0.00001 -0.00000 -0.00003 -0.00003 1.87154 A25 1.87704 -0.00002 0.00000 -0.00013 -0.00013 1.87691 D1 2.10500 0.00001 0.00001 0.00002 0.00002 2.10502 D2 -1.03127 0.00000 -0.00000 -0.00010 -0.00010 -1.03137 D3 -2.10894 0.00000 0.00001 -0.00006 -0.00005 -2.10900 D4 1.03797 -0.00000 -0.00000 -0.00018 -0.00018 1.03779 D5 -0.00171 -0.00000 0.00001 -0.00012 -0.00011 -0.00182 D6 -3.13797 -0.00001 -0.00000 -0.00024 -0.00024 -3.13822 D7 3.13698 -0.00008 0.00007 -0.00010 -0.00003 3.13694 D8 0.00419 0.00008 -0.00005 -0.00008 -0.00013 0.00406 D9 -0.01006 -0.00008 0.00008 0.00002 0.00010 -0.00996 D10 3.14034 0.00008 -0.00004 0.00004 0.00000 3.14034 D11 1.75929 0.00031 0.00000 0.00000 -0.00000 1.75929 D12 -1.39804 0.00016 0.00011 0.00001 0.00012 -1.39792 D13 -1.39095 0.00016 0.00012 -0.00002 0.00009 -1.39086 D14 1.73490 0.00000 0.00022 -0.00001 0.00021 1.73511 D15 3.09900 -0.00007 0.00006 0.00017 0.00023 3.09923 D16 -0.02960 -0.00007 0.00008 0.00007 0.00016 -0.02944 D17 -0.02663 0.00008 -0.00005 0.00016 0.00011 -0.02652 D18 3.12796 0.00008 -0.00003 0.00006 0.00004 3.12800 D19 2.21298 0.00000 0.00001 0.00020 0.00022 2.21320 D20 -1.97113 -0.00001 0.00001 0.00010 0.00011 -1.97102 D21 0.07875 0.00001 0.00001 0.00027 0.00028 0.07904 D22 -0.94105 0.00000 -0.00001 0.00029 0.00028 -0.94076 D23 1.15803 -0.00001 -0.00001 0.00019 0.00018 1.15821 D24 -3.07528 0.00001 -0.00001 0.00036 0.00035 -3.07493 D25 2.97006 -0.00000 -0.00000 -0.00033 -0.00033 2.96973 D26 0.88101 -0.00002 -0.00000 -0.00049 -0.00049 0.88052 D27 -1.19682 0.00002 0.00000 -0.00022 -0.00022 -1.19704 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-4.941636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3368 -DE/DX = 0.0 ! ! R6 R(2,14) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4865 -DE/DX = 0.0 ! ! R8 R(3,13) 1.093 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3361 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0933 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4992 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4282 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1904 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2276 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5504 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5359 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0616 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9944 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2922 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7127 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.5457 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6665 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.786 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.759 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.8446 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.3905 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2224 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2607 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5131 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5081 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3227 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9167 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2438 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5947 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2334 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5465 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.6075 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.0874 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.8336 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.4715 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.0978 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.7926 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7355 -DE/DX = -0.0001 ! ! D8 D(1,2,3,13) 0.24 -DE/DX = 0.0001 ! ! D9 D(14,2,3,4) -0.5765 -DE/DX = -0.0001 ! ! D10 D(14,2,3,13) 179.9281 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) 100.8001 -DE/DX = 0.0003 ! ! D12 D(2,3,4,12) -80.1018 -DE/DX = 0.0002 ! ! D13 D(13,3,4,5) -79.6958 -DE/DX = 0.0002 ! ! D14 D(13,3,4,12) 99.4023 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.5596 -DE/DX = -0.0001 ! ! D16 D(3,4,5,11) -1.6959 -DE/DX = -0.0001 ! ! D17 D(12,4,5,6) -1.5257 -DE/DX = 0.0001 ! ! D18 D(12,4,5,11) 179.2188 -DE/DX = 0.0001 ! ! D19 D(4,5,6,7) 126.7946 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.9373 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.5122 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.918 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.3501 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.2003 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1718 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.4779 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02704120 RMS(Int)= 0.01081997 Iteration 2 RMS(Cart)= 0.00045735 RMS(Int)= 0.01081669 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.01081669 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01081669 Iteration 1 RMS(Cart)= 0.01367328 RMS(Int)= 0.00544808 Iteration 2 RMS(Cart)= 0.00690034 RMS(Int)= 0.00609063 Iteration 3 RMS(Cart)= 0.00347753 RMS(Int)= 0.00681525 Iteration 4 RMS(Cart)= 0.00175136 RMS(Int)= 0.00725118 Iteration 5 RMS(Cart)= 0.00088173 RMS(Int)= 0.00748512 Iteration 6 RMS(Cart)= 0.00044383 RMS(Int)= 0.00760615 Iteration 7 RMS(Cart)= 0.00022339 RMS(Int)= 0.00766785 Iteration 8 RMS(Cart)= 0.00011243 RMS(Int)= 0.00769910 Iteration 9 RMS(Cart)= 0.00005659 RMS(Int)= 0.00771488 Iteration 10 RMS(Cart)= 0.00002848 RMS(Int)= 0.00772283 Iteration 11 RMS(Cart)= 0.00001433 RMS(Int)= 0.00772683 Iteration 12 RMS(Cart)= 0.00000721 RMS(Int)= 0.00772885 Iteration 13 RMS(Cart)= 0.00000363 RMS(Int)= 0.00772987 Iteration 14 RMS(Cart)= 0.00000183 RMS(Int)= 0.00773038 Iteration 15 RMS(Cart)= 0.00000092 RMS(Int)= 0.00773063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085901 0.001722 -0.123704 2 6 0 0.149482 0.414955 1.318709 3 6 0 0.746652 -0.282380 2.290569 4 6 0 0.841193 0.158296 3.707101 5 6 0 0.155586 -0.380944 4.719275 6 6 0 0.326202 0.010629 6.156342 7 8 0 -0.955423 0.346973 6.689885 8 1 0 -0.856036 0.444350 7.649288 9 1 0 0.763133 -0.835121 6.716472 10 1 0 1.032068 0.853588 6.234668 11 1 0 -0.575556 -1.166675 4.530390 12 1 0 1.578754 0.932192 3.935852 13 1 0 1.259720 -1.210883 2.027406 14 1 0 -0.338826 1.356816 1.573532 15 1 0 -0.954172 -0.103547 -0.461207 16 1 0 0.550914 0.755211 -0.774244 17 1 0 0.595824 -0.953178 -0.291588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501786 0.000000 3 C 2.519131 1.336937 0.000000 4 C 3.907691 2.499750 1.486504 0.000000 5 C 4.858573 3.492469 2.501537 1.336164 0.000000 6 C 6.284649 4.857716 3.899594 2.507151 1.499200 7 O 6.901344 5.484064 4.758899 3.487181 2.376448 8 H 7.842358 6.410004 5.640267 4.301541 3.207720 9 H 6.924375 5.574505 4.460315 3.170061 2.136396 10 H 6.484582 5.013782 4.114341 2.628395 2.142127 11 H 4.843890 3.652687 2.747182 2.107257 1.089780 12 H 4.424294 3.026514 2.207835 1.093269 2.088895 13 H 2.734142 2.092421 1.092983 2.207077 3.025570 14 H 2.212980 1.091092 2.092695 2.716802 3.627665 15 H 1.098519 2.157545 3.239916 4.546063 5.305271 16 H 1.098719 2.158095 3.241603 4.530234 5.623689 17 H 1.095463 2.159644 2.672125 4.157534 5.062609 6 7 8 9 10 6 C 0.000000 7 O 1.428411 0.000000 8 H 1.953122 0.969441 0.000000 9 H 1.104512 2.086022 2.264707 0.000000 10 H 1.102253 2.100953 2.394486 1.776570 0.000000 11 H 2.200667 2.664366 3.521590 2.584758 3.093620 12 H 2.710857 3.788038 4.467192 3.394184 2.364234 13 H 4.405867 5.391891 6.230713 4.730237 4.692006 14 H 4.822514 5.251385 6.165624 5.698135 4.884545 15 H 6.741243 7.165269 8.129573 7.416429 7.049539 16 H 6.974090 7.625544 8.545878 7.660615 7.026097 17 H 6.525138 7.268956 8.192587 7.011051 6.785774 11 12 13 14 15 11 H 0.000000 12 H 3.065904 0.000000 13 H 3.104049 2.887337 0.000000 14 H 3.894491 3.072129 3.058501 0.000000 15 H 5.117580 5.179054 3.510086 2.579045 0.000000 16 H 5.753409 4.824187 3.495307 2.581786 1.760893 17 H 4.966808 4.732020 2.425881 3.112605 1.775706 16 17 16 H 0.000000 17 H 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5606421 0.8332161 0.8050890 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.3715276364 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.28D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.028935 0.006626 0.010176 Rot= 0.999995 -0.001031 -0.001042 -0.002867 Ang= -0.37 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) = -309.820148138 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319516 -0.000090928 0.000084375 2 6 -0.000047759 -0.000015131 -0.000199819 3 6 0.002385120 0.002900140 -0.000881964 4 6 0.001775288 -0.003470001 0.000748955 5 6 -0.000140361 0.000031087 0.000285096 6 6 -0.000263754 0.000110393 -0.000182927 7 8 0.000063100 0.000004458 0.000128847 8 1 -0.000017081 0.000012887 -0.000004083 9 1 -0.000024881 0.000001714 -0.000075032 10 1 -0.000031364 -0.000025288 0.000004853 11 1 -0.000175499 0.000167813 0.000018484 12 1 -0.001391031 0.001443000 -0.000650970 13 1 -0.001641390 -0.000985890 0.000692368 14 1 -0.000199280 -0.000094707 -0.000010402 15 1 0.000087242 -0.000030599 -0.000082686 16 1 -0.000027543 -0.000002771 0.000110694 17 1 -0.000031289 0.000043824 0.000014210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470001 RMS 0.000882989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879960 RMS 0.000375009 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 16 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00798 0.00923 0.01748 Eigenvalues --- 0.01981 0.02567 0.03038 0.03250 0.07121 Eigenvalues --- 0.07252 0.07415 0.07550 0.11717 0.13048 Eigenvalues --- 0.13363 0.14089 0.15589 0.15986 0.16122 Eigenvalues --- 0.16428 0.16905 0.17255 0.17840 0.20084 Eigenvalues --- 0.21223 0.22201 0.24558 0.32334 0.33186 Eigenvalues --- 0.33640 0.33797 0.33949 0.34216 0.34507 Eigenvalues --- 0.34759 0.34867 0.34950 0.35487 0.38243 Eigenvalues --- 0.43255 0.53730 0.58002 0.627641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64702250D-04 EMin= 2.30194142D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05284586 RMS(Int)= 0.00177449 Iteration 2 RMS(Cart)= 0.00257938 RMS(Int)= 0.00043259 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00043258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043258 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000306 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83796 -0.00009 0.00000 -0.00008 -0.00008 2.83788 R2 2.07590 -0.00005 0.00000 -0.00024 -0.00024 2.07566 R3 2.07628 -0.00008 0.00000 -0.00001 -0.00001 2.07627 R4 2.07013 -0.00005 0.00000 -0.00018 -0.00018 2.06995 R5 2.52644 0.00020 0.00000 0.00015 0.00015 2.52660 R6 2.06187 0.00000 0.00000 0.00041 0.00041 2.06228 R7 2.80909 -0.00026 0.00000 0.00042 0.00042 2.80951 R8 2.06544 -0.00010 0.00000 -0.00089 -0.00089 2.06455 R9 2.52498 0.00031 0.00000 -0.00003 -0.00003 2.52495 R10 2.06598 -0.00005 0.00000 -0.00091 -0.00091 2.06507 R11 2.83308 -0.00013 0.00000 -0.00056 -0.00056 2.83252 R12 2.05939 -0.00001 0.00000 0.00015 0.00015 2.05954 R13 2.69930 0.00001 0.00000 0.00070 0.00070 2.70000 R14 2.08723 -0.00005 0.00000 -0.00005 -0.00005 2.08717 R15 2.08296 -0.00004 0.00000 -0.00017 -0.00017 2.08279 R16 1.83198 -0.00000 0.00000 -0.00001 -0.00001 1.83197 A1 1.94072 0.00019 0.00000 0.00043 0.00043 1.94115 A2 1.94127 -0.00015 0.00000 0.00028 0.00028 1.94155 A3 1.94695 -0.00001 0.00000 0.00025 0.00025 1.94720 A4 1.85930 -0.00002 0.00000 -0.00053 -0.00053 1.85877 A5 1.88610 -0.00006 0.00000 -0.00015 -0.00015 1.88595 A6 1.88604 0.00005 0.00000 -0.00035 -0.00035 1.88569 A7 2.18167 0.00004 0.00000 0.00032 0.00031 2.18198 A8 2.02962 -0.00008 0.00000 -0.00067 -0.00067 2.02895 A9 2.07189 0.00003 0.00000 0.00038 0.00037 2.07226 A10 2.17304 0.00031 0.00000 -0.00139 -0.00289 2.17015 A11 2.06889 0.00018 0.00000 0.00324 0.00173 2.07061 A12 2.03916 -0.00042 0.00000 0.00431 0.00280 2.04196 A13 2.17680 0.00032 0.00000 -0.00049 -0.00189 2.17491 A14 2.03996 -0.00047 0.00000 0.00254 0.00113 2.04110 A15 2.06388 0.00024 0.00000 0.00448 0.00308 2.06696 A16 2.16799 0.00005 0.00000 -0.00096 -0.00097 2.16702 A17 2.09894 0.00002 0.00000 0.00080 0.00079 2.09973 A18 2.01619 -0.00007 0.00000 0.00011 0.00010 2.01629 A19 1.89382 0.00025 0.00000 0.00008 0.00008 1.89390 A20 1.90830 -0.00013 0.00000 0.00161 0.00161 1.90991 A21 1.91850 -0.00004 0.00000 0.00054 0.00054 1.91903 A22 1.92390 -0.00005 0.00000 -0.00108 -0.00108 1.92282 A23 1.94761 -0.00008 0.00000 -0.00069 -0.00069 1.94692 A24 1.87154 0.00004 0.00000 -0.00041 -0.00041 1.87113 A25 1.87687 0.00003 0.00000 -0.00062 -0.00062 1.87625 D1 2.10504 -0.00008 0.00000 0.00364 0.00364 2.10868 D2 -1.03136 0.00009 0.00000 -0.00206 -0.00206 -1.03341 D3 -2.10898 -0.00007 0.00000 0.00343 0.00343 -2.10555 D4 1.03781 0.00010 0.00000 -0.00226 -0.00226 1.03554 D5 -0.00182 -0.00012 0.00000 0.00335 0.00335 0.00153 D6 -3.13822 0.00005 0.00000 -0.00234 -0.00234 -3.14055 D7 3.10532 0.00076 0.00000 0.05159 0.05158 -3.12628 D8 0.03567 -0.00056 0.00000 -0.05403 -0.05401 -0.01834 D9 -0.04158 0.00058 0.00000 0.05741 0.05740 0.01582 D10 -3.11123 -0.00073 0.00000 -0.04821 -0.04819 3.12376 D11 1.88495 -0.00079 0.00000 0.00000 0.00000 1.88496 D12 -1.33472 0.00056 0.00000 0.10056 0.10051 -1.23421 D13 -1.32746 0.00052 0.00000 0.10395 0.10397 -1.22349 D14 1.73605 0.00188 0.00000 0.20451 0.20448 1.94053 D15 3.06761 0.00074 0.00000 0.04847 0.04849 3.11611 D16 -0.06105 0.00058 0.00000 0.05439 0.05441 -0.00664 D17 0.00508 -0.00061 0.00000 -0.05328 -0.05330 -0.04822 D18 -3.12359 -0.00077 0.00000 -0.04736 -0.04738 3.11222 D19 2.21322 -0.00006 0.00000 0.00534 0.00534 2.21856 D20 -1.97100 -0.00005 0.00000 0.00503 0.00503 -1.96597 D21 0.07904 -0.00011 0.00000 0.00580 0.00580 0.08484 D22 -0.94075 0.00009 0.00000 -0.00032 -0.00032 -0.94106 D23 1.15822 0.00011 0.00000 -0.00063 -0.00063 1.15759 D24 -3.07493 0.00005 0.00000 0.00014 0.00014 -3.07478 D25 2.96972 -0.00003 0.00000 -0.00169 -0.00169 2.96803 D26 0.88048 0.00000 0.00000 -0.00306 -0.00306 0.87742 D27 -1.19710 0.00004 0.00000 -0.00140 -0.00140 -1.19850 Item Value Threshold Converged? Maximum Force 0.001885 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.171466 0.001800 NO RMS Displacement 0.054267 0.001200 NO Predicted change in Energy=-4.153631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065263 0.004112 -0.109072 2 6 0 0.188277 0.429741 1.325827 3 6 0 0.784007 -0.281367 2.288660 4 6 0 0.880909 0.146376 3.709224 5 6 0 0.192517 -0.400725 4.715248 6 6 0 0.321316 0.017699 6.148790 7 8 0 -0.982139 0.312769 6.654113 8 1 0 -0.904036 0.426067 7.613734 9 1 0 0.778976 -0.801728 6.731004 10 1 0 0.992717 0.888200 6.227637 11 1 0 -0.504538 -1.216637 4.524989 12 1 0 1.550530 0.981150 3.930456 13 1 0 1.205428 -1.256788 2.034603 14 1 0 -0.248090 1.396773 1.581549 15 1 0 -0.987392 -0.057498 -0.416627 16 1 0 0.544993 0.728426 -0.781681 17 1 0 0.526677 -0.974566 -0.279712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501742 0.000000 3 C 2.519367 1.337018 0.000000 4 C 3.907033 2.498123 1.486727 0.000000 5 C 4.842949 3.489680 2.500488 1.336147 0.000000 6 C 6.263113 4.842360 3.899247 2.506229 1.498903 7 O 6.850766 5.456573 4.746520 3.488697 2.376571 8 H 7.794826 6.382079 5.630841 4.302261 3.207371 9 H 6.924262 5.575068 4.472720 3.168666 2.137290 10 H 6.464957 4.988492 4.114243 2.627776 2.142188 11 H 4.825911 3.664040 2.745222 2.107781 1.089861 12 H 4.413434 2.990631 2.208393 1.092787 2.090377 13 H 2.735907 2.093165 1.092514 2.208742 2.990768 14 H 2.212666 1.091311 2.093176 2.713878 3.639396 15 H 1.098393 2.157718 3.241381 4.533736 5.276943 16 H 1.098715 2.158251 3.240957 4.540909 5.622762 17 H 1.095368 2.159711 2.672691 4.158558 5.038907 6 7 8 9 10 6 C 0.000000 7 O 1.428780 0.000000 8 H 1.953027 0.969437 0.000000 9 H 1.104485 2.085555 2.262569 0.000000 10 H 1.102165 2.100729 2.394264 1.776210 0.000000 11 H 2.200534 2.664649 3.521139 2.585742 3.093723 12 H 2.712971 3.778817 4.460891 3.408375 2.365764 13 H 4.396875 5.346853 6.197463 4.737629 4.714633 14 H 4.804764 5.238778 6.144899 5.692553 4.835740 15 H 6.695003 7.080430 8.045339 7.400173 6.997244 16 H 6.970408 7.602364 8.524910 7.670499 7.025420 17 H 6.507872 7.211913 8.143414 7.017384 6.784739 11 12 13 14 15 11 H 0.000000 12 H 3.067090 0.000000 13 H 3.021195 2.953256 0.000000 14 H 3.944555 2.987497 3.059307 0.000000 15 H 5.098659 5.139743 3.500755 2.579569 0.000000 16 H 5.748524 4.824853 3.508376 2.580799 1.760439 17 H 4.920077 4.753800 2.428251 3.112524 1.775434 16 17 16 H 0.000000 17 H 1.775525 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.1194970 0.8408361 0.8112510 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.5579787182 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.27D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.034311 0.002474 -0.007947 Rot= 0.999991 -0.001063 0.001332 -0.003790 Ang= -0.48 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) = -309.820573565 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014958 0.000038161 0.000012723 2 6 0.001706010 0.001168648 -0.000728461 3 6 -0.001685775 -0.001824291 0.001536469 4 6 -0.001234775 0.002130171 -0.001715343 5 6 0.001470385 -0.001448401 0.000650364 6 6 -0.000254720 0.000036609 0.000262681 7 8 0.000129318 -0.000028703 -0.000050171 8 1 -0.000037287 0.000004894 -0.000018858 9 1 0.000018199 -0.000025855 -0.000099030 10 1 0.000038881 -0.000000616 -0.000082725 11 1 0.000060980 -0.000054786 0.000064598 12 1 -0.000137492 0.000100018 -0.000025809 13 1 -0.000120127 -0.000047016 0.000122226 14 1 0.000074634 -0.000026878 -0.000069410 15 1 -0.000037789 -0.000005731 0.000048627 16 1 0.000002075 -0.000011233 0.000043332 17 1 -0.000007475 -0.000004990 0.000048787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130171 RMS 0.000731565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244484 RMS 0.000408453 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 16 out of 51 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= -4.25D-04 DEPred=-4.15D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.4270D+00 8.7215D-01 Trust test= 1.02D+00 RLast= 2.91D-01 DXMaxT set to 8.72D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00772 0.00923 0.01749 Eigenvalues --- 0.01981 0.02574 0.03035 0.03267 0.07117 Eigenvalues --- 0.07248 0.07412 0.07546 0.11723 0.13070 Eigenvalues --- 0.13375 0.14087 0.15581 0.16005 0.16139 Eigenvalues --- 0.16423 0.16888 0.17259 0.17835 0.20085 Eigenvalues --- 0.21226 0.22203 0.24543 0.32335 0.33188 Eigenvalues --- 0.33640 0.33798 0.33949 0.34215 0.34506 Eigenvalues --- 0.34761 0.34867 0.34950 0.35482 0.38284 Eigenvalues --- 0.43258 0.53730 0.57990 0.627571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74620045D-06 EMin= 2.30249011D-03 Quartic linear search produced a step of 0.12825. Iteration 1 RMS(Cart)= 0.00899675 RMS(Int)= 0.00007409 Iteration 2 RMS(Cart)= 0.00005298 RMS(Int)= 0.00006347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006347 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83788 -0.00015 -0.00001 -0.00054 -0.00055 2.83733 R2 2.07566 0.00002 -0.00003 0.00006 0.00003 2.07569 R3 2.07627 -0.00003 -0.00000 -0.00002 -0.00002 2.07625 R4 2.06995 -0.00001 -0.00002 0.00001 -0.00002 2.06993 R5 2.52660 0.00030 0.00002 0.00053 0.00055 2.52714 R6 2.06228 -0.00007 0.00005 -0.00025 -0.00019 2.06208 R7 2.80951 -0.00076 0.00005 -0.00271 -0.00265 2.80685 R8 2.06455 -0.00003 -0.00011 -0.00005 -0.00016 2.06439 R9 2.52495 0.00043 -0.00000 0.00087 0.00086 2.52581 R10 2.06507 -0.00001 -0.00012 0.00002 -0.00009 2.06497 R11 2.83252 -0.00000 -0.00007 0.00004 -0.00003 2.83248 R12 2.05954 -0.00001 0.00002 -0.00004 -0.00002 2.05952 R13 2.70000 -0.00011 0.00009 -0.00031 -0.00022 2.69978 R14 2.08717 -0.00003 -0.00001 -0.00005 -0.00006 2.08712 R15 2.08279 0.00002 -0.00002 0.00005 0.00003 2.08282 R16 1.83197 -0.00002 -0.00000 -0.00004 -0.00004 1.83193 A1 1.94115 -0.00006 0.00006 -0.00070 -0.00064 1.94050 A2 1.94155 -0.00001 0.00004 0.00027 0.00030 1.94185 A3 1.94720 -0.00005 0.00003 -0.00034 -0.00031 1.94689 A4 1.85877 0.00005 -0.00007 0.00042 0.00036 1.85913 A5 1.88595 0.00004 -0.00002 0.00013 0.00011 1.88606 A6 1.88569 0.00004 -0.00004 0.00027 0.00023 1.88592 A7 2.18198 -0.00005 0.00004 -0.00027 -0.00023 2.18175 A8 2.02895 -0.00002 -0.00009 -0.00001 -0.00010 2.02885 A9 2.07226 0.00007 0.00005 0.00028 0.00032 2.07258 A10 2.17015 0.00015 -0.00037 0.00084 0.00024 2.17039 A11 2.07061 0.00005 0.00022 -0.00033 -0.00033 2.07029 A12 2.04196 -0.00018 0.00036 -0.00053 -0.00039 2.04157 A13 2.17491 0.00016 -0.00024 0.00072 0.00028 2.17519 A14 2.04110 -0.00008 0.00015 0.00021 0.00015 2.04124 A15 2.06696 -0.00006 0.00040 -0.00094 -0.00076 2.06621 A16 2.16702 0.00009 -0.00012 0.00047 0.00034 2.16737 A17 2.09973 0.00001 0.00010 0.00014 0.00024 2.09997 A18 2.01629 -0.00010 0.00001 -0.00064 -0.00063 2.01566 A19 1.89390 -0.00003 0.00001 -0.00041 -0.00040 1.89350 A20 1.90991 -0.00008 0.00021 -0.00064 -0.00044 1.90947 A21 1.91903 -0.00007 0.00007 -0.00059 -0.00052 1.91851 A22 1.92282 0.00008 -0.00014 0.00076 0.00062 1.92345 A23 1.94692 0.00007 -0.00009 0.00051 0.00042 1.94735 A24 1.87113 0.00003 -0.00005 0.00036 0.00031 1.87144 A25 1.87625 0.00007 -0.00008 0.00030 0.00022 1.87648 D1 2.10868 -0.00002 0.00047 0.00027 0.00074 2.10941 D2 -1.03341 -0.00001 -0.00026 -0.00043 -0.00069 -1.03411 D3 -2.10555 0.00000 0.00044 0.00052 0.00096 -2.10459 D4 1.03554 0.00001 -0.00029 -0.00018 -0.00047 1.03507 D5 0.00153 0.00001 0.00043 0.00082 0.00125 0.00279 D6 -3.14055 0.00002 -0.00030 0.00012 -0.00018 -3.14073 D7 -3.12628 -0.00043 0.00661 0.00273 0.00934 -3.11694 D8 -0.01834 0.00059 -0.00693 0.00198 -0.00494 -0.02328 D9 0.01582 -0.00044 0.00736 0.00345 0.01081 0.02662 D10 3.12376 0.00058 -0.00618 0.00270 -0.00348 3.12028 D11 1.88496 0.00224 0.00000 0.00000 -0.00000 1.88496 D12 -1.23421 0.00124 0.01289 0.00077 0.01366 -1.22055 D13 -1.22349 0.00123 0.01333 0.00073 0.01407 -1.20942 D14 1.94053 0.00023 0.02622 0.00150 0.02772 1.96826 D15 3.11611 -0.00045 0.00622 0.00162 0.00784 3.12395 D16 -0.00664 -0.00044 0.00698 0.00344 0.01042 0.00378 D17 -0.04822 0.00056 -0.00684 0.00085 -0.00598 -0.05421 D18 3.11222 0.00058 -0.00608 0.00268 -0.00340 3.10882 D19 2.21856 -0.00000 0.00069 -0.00095 -0.00027 2.21829 D20 -1.96597 0.00003 0.00065 -0.00066 -0.00001 -1.96598 D21 0.08484 -0.00002 0.00074 -0.00095 -0.00020 0.08464 D22 -0.94106 -0.00001 -0.00004 -0.00269 -0.00273 -0.94379 D23 1.15759 0.00002 -0.00008 -0.00239 -0.00247 1.15512 D24 -3.07478 -0.00003 0.00002 -0.00269 -0.00267 -3.07745 D25 2.96803 -0.00000 -0.00022 -0.00045 -0.00066 2.96737 D26 0.87742 0.00007 -0.00039 0.00014 -0.00025 0.87717 D27 -1.19850 -0.00007 -0.00018 -0.00114 -0.00132 -1.19982 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.029003 0.001800 NO RMS Displacement 0.009015 0.001200 NO Predicted change in Energy=-8.405787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061471 0.004216 -0.105960 2 6 0 0.194372 0.432909 1.326838 3 6 0 0.789946 -0.280032 2.288812 4 6 0 0.887007 0.144787 3.708774 5 6 0 0.198394 -0.403766 4.714463 6 6 0 0.320281 0.018562 6.147445 7 8 0 -0.986481 0.307735 6.647277 8 1 0 -0.912825 0.423094 7.606982 9 1 0 0.780595 -0.797271 6.732549 10 1 0 0.986860 0.892814 6.225930 11 1 0 -0.491870 -1.225558 4.524799 12 1 0 1.546811 0.987351 3.929720 13 1 0 1.198933 -1.260964 2.036018 14 1 0 -0.232742 1.404228 1.581491 15 1 0 -0.993250 -0.049948 -0.407841 16 1 0 0.543755 0.722566 -0.783106 17 1 0 0.514159 -0.978718 -0.275447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501449 0.000000 3 C 2.519207 1.337306 0.000000 4 C 3.905568 2.497274 1.485323 0.000000 5 C 4.839594 3.489419 2.499806 1.336603 0.000000 6 C 6.258775 4.840020 3.898563 2.506836 1.498885 7 O 6.840800 5.451345 4.743141 3.488741 2.376117 8 H 7.785511 6.377005 5.628210 4.302659 3.207050 9 H 6.922769 5.574829 4.473748 3.168914 2.136932 10 H 6.460556 4.984040 4.112814 2.627849 2.141805 11 H 4.823117 3.667205 2.745307 2.108327 1.089852 12 H 4.411292 2.985212 2.207189 1.092736 2.090277 13 H 2.735428 2.093152 1.092429 2.207159 2.984952 14 H 2.212258 1.091208 2.093544 2.713920 3.642833 15 H 1.098409 2.157013 3.241090 4.529879 5.270977 16 H 1.098705 2.158202 3.240755 4.541876 5.622381 17 H 1.095359 2.159229 2.672011 4.156356 5.032840 6 7 8 9 10 6 C 0.000000 7 O 1.428664 0.000000 8 H 1.953060 0.969415 0.000000 9 H 1.104454 2.085874 2.263094 0.000000 10 H 1.102181 2.100934 2.395150 1.776399 0.000000 11 H 2.200092 2.664685 3.520669 2.583943 3.093216 12 H 2.713160 3.776846 4.459872 3.409958 2.365389 13 H 4.394662 5.338592 6.191221 4.737872 4.715835 14 H 4.803524 5.237615 6.142612 5.692702 4.829057 15 H 6.685943 7.064183 8.029174 7.395282 6.986885 16 H 6.969800 7.597652 8.520851 7.671446 7.025092 17 H 6.502746 7.199375 8.132284 7.015406 6.781886 11 12 13 14 15 11 H 0.000000 12 H 3.067133 0.000000 13 H 3.009003 2.960076 0.000000 14 H 3.955500 2.975698 3.059336 0.000000 15 H 5.095526 5.132478 3.499239 2.578845 0.000000 16 H 5.748179 4.825657 3.508719 2.580491 1.760677 17 H 4.910742 4.755547 2.427230 3.111995 1.775507 16 17 16 H 0.000000 17 H 1.775658 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.0468334 0.8423970 0.8125178 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.6147872079 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.27D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.005317 0.000816 -0.001550 Rot= 1.000000 -0.000172 0.000217 -0.000613 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) = -309.820582264 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055074 0.000011424 -0.000056723 2 6 0.002210187 0.001203229 -0.000526725 3 6 -0.002373983 -0.002591616 0.001054818 4 6 -0.001806407 0.003041292 -0.000926063 5 6 0.001971549 -0.001640971 0.000354354 6 6 -0.000111538 0.000033494 0.000076770 7 8 0.000110930 -0.000030793 -0.000021952 8 1 -0.000018572 0.000005955 0.000003632 9 1 -0.000007155 0.000004381 -0.000007360 10 1 0.000014028 0.000003299 -0.000003068 11 1 -0.000004595 -0.000017138 -0.000009055 12 1 0.000006427 0.000017659 0.000048756 13 1 0.000006687 -0.000025454 -0.000012144 14 1 -0.000008678 0.000006882 -0.000001949 15 1 -0.000016523 -0.000003672 0.000008433 16 1 -0.000016021 -0.000015481 0.000009757 17 1 -0.000011410 -0.000002489 0.000008520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041292 RMS 0.000887783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002663638 RMS 0.000459046 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 16 out of 51 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= -8.70D-06 DEPred=-8.41D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 1.4668D+00 1.2187D-01 Trust test= 1.03D+00 RLast= 4.06D-02 DXMaxT set to 8.72D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00771 0.00923 0.01750 Eigenvalues --- 0.01976 0.02576 0.03036 0.03263 0.07121 Eigenvalues --- 0.07250 0.07415 0.07545 0.11719 0.13002 Eigenvalues --- 0.13387 0.14088 0.15498 0.15982 0.16141 Eigenvalues --- 0.16443 0.16733 0.17269 0.17736 0.20087 Eigenvalues --- 0.21212 0.22177 0.24504 0.32364 0.33203 Eigenvalues --- 0.33640 0.33799 0.33969 0.34216 0.34558 Eigenvalues --- 0.34747 0.34865 0.34965 0.35546 0.38154 Eigenvalues --- 0.43197 0.53735 0.58187 0.626371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.00178502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02383 -0.02383 Iteration 1 RMS(Cart)= 0.00028132 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83733 0.00003 -0.00001 0.00011 0.00009 2.83742 R2 2.07569 0.00001 0.00000 0.00004 0.00004 2.07573 R3 2.07625 -0.00002 -0.00000 -0.00006 -0.00006 2.07619 R4 2.06993 -0.00000 -0.00000 -0.00001 -0.00001 2.06992 R5 2.52714 0.00006 0.00001 0.00007 0.00009 2.52723 R6 2.06208 0.00001 -0.00000 0.00003 0.00003 2.06211 R7 2.80685 -0.00005 -0.00006 -0.00018 -0.00024 2.80661 R8 2.06439 0.00003 -0.00000 0.00009 0.00008 2.06448 R9 2.52581 -0.00004 0.00002 -0.00008 -0.00006 2.52575 R10 2.06497 0.00003 -0.00000 0.00009 0.00009 2.06506 R11 2.83248 0.00005 -0.00000 0.00015 0.00015 2.83263 R12 2.05952 0.00002 -0.00000 0.00006 0.00005 2.05958 R13 2.69978 -0.00010 -0.00001 -0.00025 -0.00025 2.69953 R14 2.08712 -0.00001 -0.00000 -0.00002 -0.00002 2.08709 R15 2.08282 0.00001 0.00000 0.00003 0.00003 2.08285 R16 1.83193 0.00000 -0.00000 0.00000 0.00000 1.83193 A1 1.94050 -0.00002 -0.00002 -0.00014 -0.00015 1.94035 A2 1.94185 0.00002 0.00001 0.00012 0.00012 1.94198 A3 1.94689 -0.00001 -0.00001 -0.00003 -0.00004 1.94685 A4 1.85913 0.00000 0.00001 0.00002 0.00003 1.85916 A5 1.88606 0.00000 0.00000 -0.00005 -0.00005 1.88601 A6 1.88592 0.00001 0.00001 0.00009 0.00010 1.88602 A7 2.18175 -0.00002 -0.00001 -0.00012 -0.00013 2.18163 A8 2.02885 0.00000 -0.00000 0.00002 0.00002 2.02887 A9 2.07258 0.00002 0.00001 0.00010 0.00011 2.07269 A10 2.17039 0.00006 0.00001 0.00028 0.00028 2.17067 A11 2.07029 0.00002 -0.00001 -0.00023 -0.00024 2.07005 A12 2.04157 -0.00003 -0.00001 -0.00004 -0.00005 2.04152 A13 2.17519 0.00008 0.00001 0.00033 0.00034 2.17553 A14 2.04124 0.00000 0.00000 0.00015 0.00016 2.04140 A15 2.06621 -0.00004 -0.00002 -0.00049 -0.00050 2.06570 A16 2.16737 0.00002 0.00001 0.00005 0.00006 2.16742 A17 2.09997 -0.00002 0.00001 -0.00003 -0.00002 2.09995 A18 2.01566 -0.00000 -0.00001 -0.00002 -0.00003 2.01563 A19 1.89350 0.00001 -0.00001 0.00003 0.00002 1.89351 A20 1.90947 -0.00001 -0.00001 -0.00007 -0.00008 1.90939 A21 1.91851 -0.00001 -0.00001 -0.00002 -0.00004 1.91848 A22 1.92345 -0.00000 0.00001 -0.00002 -0.00000 1.92345 A23 1.94735 0.00001 0.00001 0.00009 0.00010 1.94745 A24 1.87144 0.00000 0.00001 -0.00002 -0.00001 1.87143 A25 1.87648 0.00003 0.00001 0.00020 0.00021 1.87669 D1 2.10941 -0.00001 0.00002 -0.00007 -0.00005 2.10936 D2 -1.03411 -0.00000 -0.00002 0.00017 0.00015 -1.03395 D3 -2.10459 -0.00001 0.00002 -0.00006 -0.00004 -2.10463 D4 1.03507 -0.00000 -0.00001 0.00018 0.00017 1.03524 D5 0.00279 0.00001 0.00003 0.00011 0.00014 0.00293 D6 -3.14073 0.00001 -0.00000 0.00035 0.00035 -3.14038 D7 -3.11694 -0.00067 0.00022 0.00009 0.00031 -3.11663 D8 -0.02328 0.00067 -0.00012 0.00014 0.00002 -0.02326 D9 0.02662 -0.00067 0.00026 -0.00016 0.00010 0.02672 D10 3.12028 0.00067 -0.00008 -0.00011 -0.00019 3.12009 D11 1.88496 0.00266 -0.00000 0.00000 -0.00000 1.88496 D12 -1.22055 0.00134 0.00033 -0.00001 0.00031 -1.22024 D13 -1.20942 0.00134 0.00034 -0.00004 0.00029 -1.20913 D14 1.96826 0.00002 0.00066 -0.00006 0.00060 1.96886 D15 3.12395 -0.00066 0.00019 0.00014 0.00033 3.12427 D16 0.00378 -0.00066 0.00025 0.00005 0.00030 0.00408 D17 -0.05421 0.00068 -0.00014 0.00017 0.00002 -0.05418 D18 3.10882 0.00067 -0.00008 0.00008 -0.00000 3.10881 D19 2.21829 0.00000 -0.00001 -0.00028 -0.00029 2.21800 D20 -1.96598 -0.00000 -0.00000 -0.00032 -0.00032 -1.96631 D21 0.08464 -0.00001 -0.00000 -0.00039 -0.00040 0.08424 D22 -0.94379 0.00000 -0.00007 -0.00020 -0.00026 -0.94405 D23 1.15512 0.00000 -0.00006 -0.00024 -0.00030 1.15482 D24 -3.07745 -0.00001 -0.00006 -0.00031 -0.00037 -3.07782 D25 2.96737 -0.00000 -0.00002 0.00003 0.00001 2.96738 D26 0.87717 0.00000 -0.00001 0.00010 0.00009 0.87727 D27 -1.19982 0.00000 -0.00003 0.00007 0.00004 -1.19978 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-9.224758D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5014 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3373 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4853 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3366 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4989 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4287 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1827 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2601 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5486 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5202 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0632 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0053 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2444 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3542 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.6187 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.9735 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6293 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.9547 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.385 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.1809 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.3197 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.489 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4894 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4046 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9226 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2055 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5747 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2255 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5144 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.8604 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.25 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.5843 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.3054 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.1597 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.9507 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.5876 -DE/DX = -0.0007 ! ! D8 D(1,2,3,13) -1.334 -DE/DX = 0.0007 ! ! D9 D(14,2,3,4) 1.5253 -DE/DX = -0.0007 ! ! D10 D(14,2,3,13) 178.7789 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) 108.0001 -DE/DX = 0.0027 ! ! D12 D(2,3,4,12) -69.9324 -DE/DX = 0.0013 ! ! D13 D(13,3,4,5) -69.2948 -DE/DX = 0.0013 ! ! D14 D(13,3,4,12) 112.7728 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.989 -DE/DX = -0.0007 ! ! D16 D(3,4,5,11) 0.2168 -DE/DX = -0.0007 ! ! D17 D(12,4,5,6) -3.1058 -DE/DX = 0.0007 ! ! D18 D(12,4,5,11) 178.122 -DE/DX = 0.0007 ! ! D19 D(4,5,6,7) 127.0988 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.6424 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.8494 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.0753 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.1834 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.3247 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.0177 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.2583 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.7446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02783422 RMS(Int)= 0.01081632 Iteration 2 RMS(Cart)= 0.00047655 RMS(Int)= 0.01081290 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.01081290 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01081290 Iteration 1 RMS(Cart)= 0.01403338 RMS(Int)= 0.00544490 Iteration 2 RMS(Cart)= 0.00707220 RMS(Int)= 0.00608742 Iteration 3 RMS(Cart)= 0.00356244 RMS(Int)= 0.00681166 Iteration 4 RMS(Cart)= 0.00179409 RMS(Int)= 0.00724743 Iteration 5 RMS(Cart)= 0.00090343 RMS(Int)= 0.00748137 Iteration 6 RMS(Cart)= 0.00045490 RMS(Int)= 0.00760245 Iteration 7 RMS(Cart)= 0.00022905 RMS(Int)= 0.00766420 Iteration 8 RMS(Cart)= 0.00011533 RMS(Int)= 0.00769548 Iteration 9 RMS(Cart)= 0.00005807 RMS(Int)= 0.00771129 Iteration 10 RMS(Cart)= 0.00002924 RMS(Int)= 0.00771925 Iteration 11 RMS(Cart)= 0.00001472 RMS(Int)= 0.00772327 Iteration 12 RMS(Cart)= 0.00000741 RMS(Int)= 0.00772529 Iteration 13 RMS(Cart)= 0.00000373 RMS(Int)= 0.00772631 Iteration 14 RMS(Cart)= 0.00000188 RMS(Int)= 0.00772682 Iteration 15 RMS(Cart)= 0.00000095 RMS(Int)= 0.00772708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090852 0.002993 -0.129233 2 6 0 0.189282 0.441642 1.303424 3 6 0 0.721074 -0.284077 2.293101 4 6 0 0.818726 0.166910 3.704817 5 6 0 0.180556 -0.404363 4.731022 6 6 0 0.333289 0.021505 6.160107 7 8 0 -0.965975 0.267435 6.700881 8 1 0 -0.866330 0.385008 7.657999 9 1 0 0.838264 -0.778950 6.729557 10 1 0 0.973061 0.917180 6.218681 11 1 0 -0.487800 -1.248603 4.562149 12 1 0 1.480327 1.011994 3.910513 13 1 0 1.126663 -1.271141 2.059144 14 1 0 -0.207747 1.431834 1.533223 15 1 0 -0.953872 -0.012582 -0.468502 16 1 0 0.625451 0.694242 -0.795384 17 1 0 0.509596 -0.999022 -0.272754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501535 0.000000 3 C 2.519383 1.337509 0.000000 4 C 3.905971 2.497672 1.485216 0.000000 5 C 4.878122 3.530472 2.500018 1.336680 0.000000 6 C 6.294039 4.876948 3.898396 2.507039 1.498991 7 O 6.916449 5.522455 4.751717 3.488791 2.376171 8 H 7.855133 6.441906 5.634683 4.302863 3.207221 9 H 6.943563 5.599459 4.465509 3.169241 2.137062 10 H 6.473797 5.000020 4.112991 2.627972 2.141885 11 H 4.889827 3.732915 2.745954 2.108485 1.089935 12 H 4.389565 2.964627 2.207326 1.092791 2.090145 13 H 2.735930 2.093661 1.092489 2.207047 2.964010 14 H 2.212354 1.091294 2.093914 2.714683 3.707873 15 H 1.098542 2.157045 3.241235 4.537721 5.336241 16 H 1.098808 2.158482 3.241141 4.535112 5.652082 17 H 1.095435 2.159271 2.671981 4.156444 5.049719 6 7 8 9 10 6 C 0.000000 7 O 1.428637 0.000000 8 H 1.953177 0.969447 0.000000 9 H 1.104536 2.085910 2.263281 0.000000 10 H 1.102258 2.101082 2.395454 1.776520 0.000000 11 H 2.200188 2.664806 3.520831 2.583926 3.093352 12 H 2.712459 3.784826 4.465821 3.400990 2.365153 13 H 4.372445 5.319029 6.169443 4.705123 4.702563 14 H 4.867218 5.351208 6.248397 5.743135 4.859290 15 H 6.752511 7.174859 8.136692 7.457287 7.021107 16 H 6.994054 7.675206 8.589570 7.670744 7.026211 17 H 6.515693 7.239669 8.167347 7.013473 6.784199 11 12 13 14 15 11 H 0.000000 12 H 3.067320 0.000000 13 H 2.978596 2.960634 0.000000 14 H 4.054327 2.945738 3.059954 0.000000 15 H 5.201195 5.113791 3.507362 2.578748 0.000000 16 H 5.806646 4.793459 3.501753 2.580827 1.760884 17 H 4.943013 4.741965 2.427461 3.112105 1.775703 16 17 16 H 0.000000 17 H 1.775869 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7047404 0.8271436 0.8032784 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2497180274 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.030859 0.006553 0.010809 Rot= 0.999994 -0.001010 -0.001163 -0.002993 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) = -309.821113401 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282301 -0.000051235 0.000074508 2 6 0.001892801 0.000846944 -0.000619378 3 6 0.000420908 0.000390161 0.000601440 4 6 0.000378715 -0.000543769 -0.000647105 5 6 0.001578585 -0.001323702 0.000594394 6 6 -0.000348819 0.000112082 -0.000143475 7 8 0.000122321 -0.000003770 0.000108321 8 1 -0.000022671 0.000013898 -0.000007312 9 1 -0.000021047 -0.000003328 -0.000079696 10 1 -0.000020843 -0.000024546 0.000007325 11 1 -0.000150622 0.000144749 -0.000009175 12 1 -0.001590643 0.001235871 -0.000483668 13 1 -0.001799162 -0.000705970 0.000528919 14 1 -0.000161566 -0.000082727 0.000023640 15 1 0.000078868 -0.000044734 -0.000072781 16 1 -0.000038940 -0.000007502 0.000111920 17 1 -0.000035583 0.000047579 0.000012125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892801 RMS 0.000618715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880834 RMS 0.000434521 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 17 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00772 0.00923 0.01749 Eigenvalues --- 0.01974 0.02567 0.03036 0.03262 0.07123 Eigenvalues --- 0.07251 0.07415 0.07546 0.11719 0.12999 Eigenvalues --- 0.13379 0.14086 0.15498 0.15979 0.16136 Eigenvalues --- 0.16442 0.16731 0.17265 0.17736 0.20083 Eigenvalues --- 0.21211 0.22177 0.24505 0.32365 0.33203 Eigenvalues --- 0.33640 0.33799 0.33969 0.34216 0.34558 Eigenvalues --- 0.34747 0.34865 0.34965 0.35546 0.38153 Eigenvalues --- 0.43197 0.53735 0.58187 0.626361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.95383260D-04 EMin= 2.30220726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05691342 RMS(Int)= 0.00215709 Iteration 2 RMS(Cart)= 0.00334359 RMS(Int)= 0.00046572 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00046567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046567 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000427 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000454 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83749 -0.00009 0.00000 0.00004 0.00004 2.83753 R2 2.07594 -0.00005 0.00000 0.00000 0.00000 2.07595 R3 2.07645 -0.00009 0.00000 -0.00042 -0.00042 2.07602 R4 2.07007 -0.00006 0.00000 -0.00028 -0.00028 2.06979 R5 2.52753 0.00015 0.00000 0.00116 0.00116 2.52868 R6 2.06225 -0.00001 0.00000 0.00030 0.00030 2.06254 R7 2.80665 -0.00075 0.00000 -0.00444 -0.00444 2.80221 R8 2.06451 -0.00014 0.00000 -0.00058 -0.00058 2.06392 R9 2.52596 0.00028 0.00000 0.00038 0.00038 2.52633 R10 2.06508 -0.00010 0.00000 -0.00058 -0.00058 2.06450 R11 2.83268 -0.00011 0.00000 0.00030 0.00030 2.83298 R12 2.05968 -0.00002 0.00000 0.00037 0.00037 2.06005 R13 2.69973 -0.00005 0.00000 -0.00124 -0.00124 2.69850 R14 2.08727 -0.00005 0.00000 -0.00020 -0.00020 2.08707 R15 2.08297 -0.00003 0.00000 0.00008 0.00008 2.08305 R16 1.83199 -0.00001 0.00000 -0.00003 -0.00003 1.83196 A1 1.94030 0.00017 0.00000 -0.00099 -0.00099 1.93931 A2 1.94203 -0.00013 0.00000 0.00129 0.00129 1.94332 A3 1.94676 -0.00001 0.00000 -0.00032 -0.00032 1.94644 A4 1.85916 -0.00002 0.00000 -0.00005 -0.00005 1.85911 A5 1.88610 -0.00006 0.00000 -0.00038 -0.00038 1.88572 A6 1.88602 0.00005 0.00000 0.00046 0.00046 1.88649 A7 2.18163 0.00006 0.00000 -0.00062 -0.00062 2.18101 A8 2.02877 -0.00004 0.00000 -0.00046 -0.00046 2.02832 A9 2.07278 -0.00002 0.00000 0.00107 0.00107 2.07384 A10 2.17087 0.00013 0.00000 -0.00139 -0.00300 2.16788 A11 2.07074 0.00006 0.00000 -0.00015 -0.00176 2.06899 A12 2.04148 -0.00019 0.00000 0.00287 0.00126 2.04273 A13 2.17556 0.00013 0.00000 -0.00024 -0.00176 2.17380 A14 2.04153 -0.00023 0.00000 0.00309 0.00157 2.04310 A15 2.06581 0.00011 0.00000 -0.00058 -0.00210 2.06371 A16 2.16743 0.00007 0.00000 -0.00011 -0.00011 2.16731 A17 2.10001 -0.00002 0.00000 0.00048 0.00048 2.10049 A18 2.01557 -0.00005 0.00000 -0.00048 -0.00049 2.01508 A19 1.89348 0.00025 0.00000 0.00005 0.00005 1.89353 A20 1.90944 -0.00014 0.00000 0.00048 0.00048 1.90992 A21 1.91841 -0.00004 0.00000 -0.00016 -0.00016 1.91825 A22 1.92344 -0.00004 0.00000 -0.00039 -0.00039 1.92305 A23 1.94751 -0.00007 0.00000 0.00030 0.00030 1.94780 A24 1.87143 0.00003 0.00000 -0.00027 -0.00027 1.87116 A25 1.87665 0.00004 0.00000 0.00086 0.00086 1.87751 D1 2.10938 -0.00008 0.00000 0.00274 0.00274 2.11212 D2 -1.03394 0.00008 0.00000 -0.00204 -0.00204 -1.03597 D3 -2.10461 -0.00007 0.00000 0.00287 0.00287 -2.10174 D4 1.03526 0.00009 0.00000 -0.00190 -0.00190 1.03336 D5 0.00293 -0.00011 0.00000 0.00413 0.00413 0.00706 D6 -3.14038 0.00005 0.00000 -0.00064 -0.00064 -3.14103 D7 3.13493 0.00019 0.00000 0.05700 0.05691 -3.09134 D8 0.00836 0.00003 0.00000 -0.05196 -0.05188 -0.04352 D9 -0.00490 0.00003 0.00000 0.06189 0.06181 0.05690 D10 -3.13147 -0.00014 0.00000 -0.04707 -0.04699 3.10473 D11 2.01062 0.00152 0.00000 0.00000 0.00000 2.01062 D12 -1.15704 0.00172 0.00000 0.10461 0.10464 -1.05239 D13 -1.14577 0.00168 0.00000 0.10726 0.10727 -1.03850 D14 1.96976 0.00188 0.00000 0.21187 0.21191 2.18167 D15 3.09264 0.00018 0.00000 0.05373 0.05365 -3.13690 D16 -0.02755 0.00003 0.00000 0.06019 0.06010 0.03256 D17 -0.02256 -0.00002 0.00000 -0.05227 -0.05218 -0.07474 D18 3.14044 -0.00017 0.00000 -0.04581 -0.04573 3.09471 D19 2.21802 -0.00006 0.00000 0.00232 0.00232 2.22034 D20 -1.96629 -0.00004 0.00000 0.00216 0.00216 -1.96413 D21 0.08424 -0.00011 0.00000 0.00203 0.00203 0.08626 D22 -0.94404 0.00009 0.00000 -0.00384 -0.00384 -0.94788 D23 1.15484 0.00011 0.00000 -0.00400 -0.00400 1.15084 D24 -3.07782 0.00004 0.00000 -0.00414 -0.00414 -3.08196 D25 2.96737 -0.00003 0.00000 -0.00155 -0.00155 2.96583 D26 0.87723 0.00001 0.00000 -0.00193 -0.00193 0.87530 D27 -1.19985 0.00004 0.00000 -0.00153 -0.00153 -1.20138 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.191655 0.001800 NO RMS Displacement 0.059288 0.001200 NO Predicted change in Energy=-4.346088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067008 0.005630 -0.111575 2 6 0 0.232960 0.455602 1.311328 3 6 0 0.763828 -0.283552 2.292346 4 6 0 0.864143 0.154658 3.705429 5 6 0 0.223602 -0.424346 4.726070 6 6 0 0.326614 0.029349 6.151203 7 8 0 -0.992775 0.231440 6.658654 8 1 0 -0.920720 0.366341 7.615944 9 1 0 0.849459 -0.741108 6.745168 10 1 0 0.929225 0.950525 6.209219 11 1 0 -0.403999 -1.299547 4.557170 12 1 0 1.447962 1.056013 3.906022 13 1 0 1.069660 -1.307572 2.067153 14 1 0 -0.106328 1.467538 1.539658 15 1 0 -0.987966 0.037543 -0.416224 16 1 0 0.612172 0.661126 -0.804398 17 1 0 0.430569 -1.017635 -0.254422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501555 0.000000 3 C 2.519528 1.338120 0.000000 4 C 3.902199 2.494129 1.482867 0.000000 5 C 4.859240 3.526310 2.496934 1.336879 0.000000 6 C 6.268201 4.859511 3.896131 2.507279 1.499151 7 O 6.856393 5.490589 4.734502 3.489352 2.375817 8 H 7.798735 6.409924 5.621455 4.303797 3.207184 9 H 6.941526 5.598108 4.477088 3.169011 2.137474 10 H 6.448929 4.971828 4.110012 2.628042 2.141939 11 H 4.870576 3.744563 2.743263 2.109113 1.090132 12 H 4.376234 2.927313 2.205998 1.092485 2.088779 13 H 2.734350 2.092874 1.092182 2.205516 2.926728 14 H 2.212192 1.091451 2.095239 2.712200 3.720390 15 H 1.098544 2.156355 3.241640 4.520182 5.303247 16 H 1.098583 2.159245 3.241179 4.545167 5.649364 17 H 1.095287 2.158946 2.671322 4.152430 5.019973 6 7 8 9 10 6 C 0.000000 7 O 1.427982 0.000000 8 H 1.953169 0.969430 0.000000 9 H 1.104431 2.084985 2.262350 0.000000 10 H 1.102302 2.100752 2.396339 1.776296 0.000000 11 H 2.200160 2.665861 3.521119 2.582702 3.093473 12 H 2.711512 3.770159 4.455314 3.413005 2.363246 13 H 4.361070 5.263466 6.128023 4.717329 4.719685 14 H 4.849966 5.340210 6.228733 5.734892 4.810870 15 H 6.697707 7.077536 8.039176 7.434243 6.957417 16 H 6.990070 7.645759 8.563809 7.682352 7.026742 17 H 6.491456 7.167755 8.104568 7.017563 6.775025 11 12 13 14 15 11 H 0.000000 12 H 3.066336 0.000000 13 H 2.893426 3.018457 0.000000 14 H 4.104966 2.860917 3.059809 0.000000 15 H 5.182998 5.064863 3.494327 2.578303 0.000000 16 H 5.798557 4.800264 3.511535 2.580919 1.760676 17 H 4.891563 4.758613 2.425327 3.111762 1.775337 16 17 16 H 0.000000 17 H 1.775865 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.1987332 0.8362884 0.8106992 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.5290994698 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.038811 0.002123 -0.009372 Rot= 0.999991 -0.001088 0.001452 -0.003946 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) = -309.821542289 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221359 -0.000005891 0.000258079 2 6 0.003936341 0.001727881 -0.001198255 3 6 -0.004042378 -0.003642569 0.002140145 4 6 -0.002943962 0.004904645 -0.002066098 5 6 0.003096002 -0.003051413 0.001247694 6 6 0.000195612 -0.000069050 -0.000247475 7 8 -0.000352289 0.000076944 0.000075643 8 1 0.000059775 -0.000012669 -0.000027546 9 1 0.000059257 -0.000028134 0.000003975 10 1 -0.000018261 -0.000011062 -0.000007027 11 1 0.000079430 0.000016401 0.000039671 12 1 -0.000040200 0.000006292 -0.000264472 13 1 -0.000051304 0.000061910 0.000112811 14 1 0.000120398 -0.000021277 0.000008319 15 1 0.000040865 -0.000004355 -0.000035377 16 1 0.000055877 0.000056241 -0.000010403 17 1 0.000026196 -0.000003893 -0.000029683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904645 RMS 0.001482180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004636434 RMS 0.000809937 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 17 out of 51 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= -4.29D-04 DEPred=-4.35D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.4668D+00 9.0395D-01 Trust test= 9.87D-01 RLast= 3.01D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00793 0.00924 0.01751 Eigenvalues --- 0.01978 0.02589 0.03037 0.03274 0.07118 Eigenvalues --- 0.07252 0.07415 0.07545 0.11720 0.13004 Eigenvalues --- 0.13379 0.14075 0.15492 0.15975 0.16142 Eigenvalues --- 0.16432 0.16729 0.17251 0.17735 0.20090 Eigenvalues --- 0.21212 0.22178 0.24497 0.32365 0.33205 Eigenvalues --- 0.33641 0.33801 0.33972 0.34214 0.34558 Eigenvalues --- 0.34747 0.34866 0.34960 0.35534 0.38108 Eigenvalues --- 0.43207 0.53735 0.58200 0.626361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66278438D-06 EMin= 2.30223727D-03 Quartic linear search produced a step of 0.06962. Iteration 1 RMS(Cart)= 0.00567476 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003496 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83753 -0.00017 0.00000 -0.00075 -0.00075 2.83678 R2 2.07595 -0.00003 0.00000 -0.00009 -0.00009 2.07586 R3 2.07602 0.00007 -0.00003 0.00026 0.00024 2.07626 R4 2.06979 0.00002 -0.00002 0.00008 0.00006 2.06985 R5 2.52868 0.00014 0.00008 0.00027 0.00035 2.52903 R6 2.06254 -0.00006 0.00002 -0.00012 -0.00010 2.06245 R7 2.80221 -0.00064 -0.00031 -0.00205 -0.00236 2.79985 R8 2.06392 -0.00010 -0.00004 -0.00017 -0.00021 2.06372 R9 2.52633 0.00067 0.00003 0.00125 0.00128 2.52761 R10 2.06450 -0.00006 -0.00004 -0.00012 -0.00017 2.06433 R11 2.83298 -0.00021 0.00002 -0.00072 -0.00070 2.83228 R12 2.06005 -0.00007 0.00003 -0.00019 -0.00016 2.05989 R13 2.69850 0.00030 -0.00009 0.00090 0.00082 2.69931 R14 2.08707 0.00005 -0.00001 0.00013 0.00012 2.08719 R15 2.08305 -0.00002 0.00001 -0.00009 -0.00009 2.08296 R16 1.83196 -0.00002 -0.00000 -0.00005 -0.00005 1.83191 A1 1.93931 0.00008 -0.00007 0.00032 0.00025 1.93956 A2 1.94332 -0.00009 0.00009 -0.00037 -0.00028 1.94304 A3 1.94644 0.00003 -0.00002 0.00035 0.00032 1.94676 A4 1.85911 -0.00000 -0.00000 -0.00010 -0.00010 1.85901 A5 1.88572 -0.00002 -0.00003 0.00004 0.00001 1.88573 A6 1.88649 -0.00000 0.00003 -0.00026 -0.00023 1.88626 A7 2.18101 0.00013 -0.00004 0.00085 0.00081 2.18182 A8 2.02832 -0.00002 -0.00003 0.00002 -0.00001 2.02831 A9 2.07384 -0.00011 0.00007 -0.00088 -0.00081 2.07303 A10 2.16788 0.00016 -0.00021 0.00089 0.00056 2.16843 A11 2.06899 0.00022 -0.00012 0.00019 -0.00005 2.06894 A12 2.04273 -0.00020 0.00009 -0.00111 -0.00115 2.04158 A13 2.17380 0.00015 -0.00012 0.00068 0.00045 2.17425 A14 2.04310 -0.00036 0.00011 -0.00188 -0.00189 2.04121 A15 2.06371 0.00035 -0.00015 0.00117 0.00091 2.06462 A16 2.16731 -0.00001 -0.00001 -0.00003 -0.00004 2.16727 A17 2.10049 0.00002 0.00003 0.00004 0.00007 2.10056 A18 2.01508 -0.00002 -0.00003 -0.00002 -0.00005 2.01503 A19 1.89353 -0.00001 0.00000 -0.00014 -0.00014 1.89339 A20 1.90992 -0.00002 0.00003 0.00011 0.00014 1.91006 A21 1.91825 -0.00001 -0.00001 -0.00005 -0.00007 1.91818 A22 1.92305 0.00004 -0.00003 0.00033 0.00031 1.92336 A23 1.94780 -0.00001 0.00002 -0.00029 -0.00027 1.94754 A24 1.87116 -0.00000 -0.00002 0.00005 0.00003 1.87119 A25 1.87751 -0.00011 0.00006 -0.00090 -0.00084 1.87668 D1 2.11212 0.00002 0.00019 0.00012 0.00032 2.11243 D2 -1.03597 0.00001 -0.00014 -0.00122 -0.00136 -1.03733 D3 -2.10174 0.00002 0.00020 -0.00003 0.00017 -2.10157 D4 1.03336 0.00000 -0.00013 -0.00137 -0.00150 1.03185 D5 0.00706 -0.00003 0.00029 -0.00038 -0.00009 0.00697 D6 -3.14103 -0.00004 -0.00004 -0.00172 -0.00176 3.14039 D7 -3.09134 -0.00106 0.00396 0.00182 0.00578 -3.08556 D8 -0.04352 0.00120 -0.00361 0.00130 -0.00230 -0.04582 D9 0.05690 -0.00105 0.00430 0.00319 0.00749 0.06440 D10 3.10473 0.00121 -0.00327 0.00267 -0.00060 3.10414 D11 2.01062 0.00464 0.00000 0.00000 0.00000 2.01062 D12 -1.05239 0.00238 0.00729 0.00040 0.00768 -1.04472 D13 -1.03850 0.00239 0.00747 0.00045 0.00792 -1.03058 D14 2.18167 0.00014 0.01475 0.00085 0.01560 2.19727 D15 -3.13690 -0.00107 0.00373 0.00154 0.00527 -3.13162 D16 0.03256 -0.00107 0.00418 0.00216 0.00635 0.03890 D17 -0.07474 0.00118 -0.00363 0.00101 -0.00262 -0.07736 D18 3.09471 0.00118 -0.00318 0.00164 -0.00154 3.09317 D19 2.22034 -0.00001 0.00016 -0.00023 -0.00006 2.22027 D20 -1.96413 0.00002 0.00015 0.00016 0.00031 -1.96382 D21 0.08626 0.00001 0.00014 0.00025 0.00039 0.08666 D22 -0.94788 -0.00002 -0.00027 -0.00082 -0.00109 -0.94897 D23 1.15084 0.00002 -0.00028 -0.00044 -0.00072 1.15012 D24 -3.08196 0.00000 -0.00029 -0.00034 -0.00063 -3.08259 D25 2.96583 0.00000 -0.00011 -0.00148 -0.00159 2.96424 D26 0.87530 0.00000 -0.00013 -0.00172 -0.00186 0.87345 D27 -1.20138 -0.00001 -0.00011 -0.00182 -0.00193 -1.20330 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.020472 0.001800 NO RMS Displacement 0.005683 0.001200 NO Predicted change in Energy=-4.778427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064277 0.005960 -0.109613 2 6 0 0.236914 0.456580 1.311873 3 6 0 0.767550 -0.283223 2.292778 4 6 0 0.867924 0.153212 3.705096 5 6 0 0.227183 -0.426531 4.726079 6 6 0 0.325686 0.030165 6.150182 7 8 0 -0.995911 0.228422 6.654607 8 1 0 -0.925712 0.363904 7.611928 9 1 0 0.850509 -0.737019 6.746751 10 1 0 0.924410 0.953862 6.207481 11 1 0 -0.395998 -1.304907 4.557843 12 1 0 1.446172 1.058488 3.903683 13 1 0 1.066148 -1.309582 2.069064 14 1 0 -0.095494 1.470826 1.539830 15 1 0 -0.991383 0.042576 -0.411169 16 1 0 0.610447 0.658358 -0.804763 17 1 0 0.422697 -1.019086 -0.252905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501161 0.000000 3 C 2.519861 1.338304 0.000000 4 C 3.901223 2.493536 1.481619 0.000000 5 C 4.857726 3.526583 2.496695 1.337556 0.000000 6 C 6.265297 4.857874 3.895256 2.507510 1.498780 7 O 6.850413 5.487871 4.732561 3.489864 2.375741 8 H 7.792971 6.407104 5.619543 4.304051 3.206568 9 H 6.941175 5.598132 4.477800 3.169303 2.137301 10 H 6.445465 4.968593 4.108514 2.627957 2.141533 11 H 4.869843 3.746964 2.743757 2.109689 1.090047 12 H 4.373099 2.922684 2.203573 1.092398 2.089869 13 H 2.735148 2.092916 1.092072 2.203556 2.922904 14 H 2.211791 1.091400 2.094866 2.711578 3.722400 15 H 1.098496 2.156150 3.242116 4.518063 5.300592 16 H 1.098707 2.158793 3.241298 4.545360 5.649255 17 H 1.095316 2.158851 2.672250 4.151902 5.017931 6 7 8 9 10 6 C 0.000000 7 O 1.428415 0.000000 8 H 1.952967 0.969405 0.000000 9 H 1.104494 2.085626 2.261752 0.000000 10 H 1.102257 2.100909 2.396555 1.776331 0.000000 11 H 2.199724 2.665973 3.520363 2.582169 3.093028 12 H 2.712875 3.770990 4.456384 3.414923 2.364459 13 H 4.358753 5.257827 6.123022 4.717529 4.719085 14 H 4.848529 5.339969 6.227753 5.734242 4.805665 15 H 6.692245 7.068221 8.029797 7.432103 6.950340 16 H 6.989061 7.642476 8.560793 7.683103 7.025486 17 H 6.489211 7.161177 8.098547 7.018389 6.773539 11 12 13 14 15 11 H 0.000000 12 H 3.067108 0.000000 13 H 2.886505 3.019603 0.000000 14 H 4.111374 2.852115 3.059439 0.000000 15 H 5.182786 5.058824 3.494756 2.578548 0.000000 16 H 5.798697 4.798751 3.512739 2.579840 1.760671 17 H 4.888278 4.758261 2.426924 3.111605 1.775329 16 17 16 H 0.000000 17 H 1.775842 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.1498583 0.8372224 0.8114196 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.5574854411 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.18D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.003271 0.000073 -0.000825 Rot= 1.000000 -0.000092 0.000149 -0.000325 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) = -309.821547029 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037761 -0.000024644 0.000033423 2 6 0.004233718 0.001866193 -0.000893520 3 6 -0.004474103 -0.004309092 0.001672425 4 6 -0.003436961 0.005309288 -0.001335992 5 6 0.003655625 -0.002869599 0.000618049 6 6 0.000112661 0.000004972 -0.000104779 7 8 -0.000071017 -0.000004052 0.000025959 8 1 0.000000384 0.000006119 0.000015267 9 1 -0.000015855 0.000005096 0.000024752 10 1 -0.000008543 -0.000003889 0.000018923 11 1 0.000017000 0.000004350 -0.000020877 12 1 0.000005219 0.000003808 -0.000000134 13 1 -0.000004624 -0.000009376 -0.000040087 14 1 0.000000968 0.000006860 0.000003409 15 1 0.000006910 0.000000018 -0.000012033 16 1 0.000008598 0.000010659 0.000001663 17 1 0.000007782 0.000003289 -0.000006450 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309288 RMS 0.001580468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871804 RMS 0.000838225 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 17 out of 51 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= -4.74D-06 DEPred=-4.78D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.5202D+00 7.1932D-02 Trust test= 9.92D-01 RLast= 2.40D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00793 0.00924 0.01753 Eigenvalues --- 0.01978 0.02591 0.03040 0.03249 0.07097 Eigenvalues --- 0.07248 0.07411 0.07548 0.11722 0.12906 Eigenvalues --- 0.13475 0.14159 0.15543 0.15908 0.16108 Eigenvalues --- 0.16448 0.16800 0.17124 0.17735 0.20062 Eigenvalues --- 0.21218 0.22180 0.24494 0.32347 0.33204 Eigenvalues --- 0.33626 0.33797 0.33947 0.34216 0.34535 Eigenvalues --- 0.34748 0.34858 0.34966 0.35666 0.38337 Eigenvalues --- 0.42908 0.53773 0.59256 0.626731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.64617596D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03141 -0.03141 Iteration 1 RMS(Cart)= 0.00036679 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83678 -0.00001 -0.00002 -0.00002 -0.00004 2.83674 R2 2.07586 -0.00000 -0.00000 -0.00001 -0.00001 2.07584 R3 2.07626 0.00001 0.00001 0.00002 0.00003 2.07629 R4 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 R5 2.52903 -0.00000 0.00001 0.00000 0.00001 2.52904 R6 2.06245 0.00001 -0.00000 0.00002 0.00002 2.06246 R7 2.79985 0.00002 -0.00007 0.00010 0.00003 2.79988 R8 2.06372 0.00002 -0.00001 0.00004 0.00004 2.06375 R9 2.52761 -0.00009 0.00004 -0.00018 -0.00014 2.52747 R10 2.06433 0.00001 -0.00001 0.00002 0.00001 2.06434 R11 2.83228 -0.00002 -0.00002 -0.00004 -0.00006 2.83222 R12 2.05989 -0.00001 -0.00001 -0.00003 -0.00003 2.05986 R13 2.69931 0.00008 0.00003 0.00018 0.00021 2.69952 R14 2.08719 0.00000 0.00000 0.00001 0.00001 2.08720 R15 2.08296 -0.00001 -0.00000 -0.00002 -0.00002 2.08294 R16 1.83191 0.00002 -0.00000 0.00003 0.00003 1.83194 A1 1.93956 0.00002 0.00001 0.00014 0.00015 1.93971 A2 1.94304 -0.00002 -0.00001 -0.00016 -0.00017 1.94287 A3 1.94676 0.00001 0.00001 0.00004 0.00005 1.94681 A4 1.85901 -0.00000 -0.00000 -0.00003 -0.00003 1.85898 A5 1.88573 -0.00000 0.00000 0.00005 0.00005 1.88577 A6 1.88626 -0.00000 -0.00001 -0.00004 -0.00005 1.88621 A7 2.18182 -0.00000 0.00003 -0.00005 -0.00002 2.18180 A8 2.02831 0.00000 -0.00000 0.00003 0.00003 2.02834 A9 2.07303 -0.00000 -0.00003 0.00002 -0.00001 2.07302 A10 2.16843 0.00004 0.00002 -0.00020 -0.00018 2.16826 A11 2.06894 0.00017 -0.00000 -0.00017 -0.00017 2.06877 A12 2.04158 -0.00001 -0.00004 0.00037 0.00033 2.04192 A13 2.17425 0.00007 0.00001 0.00002 0.00004 2.17428 A14 2.04121 -0.00006 -0.00006 0.00000 -0.00006 2.04115 A15 2.06462 0.00017 0.00003 -0.00003 0.00000 2.06462 A16 2.16727 -0.00001 -0.00000 -0.00006 -0.00006 2.16721 A17 2.10056 -0.00002 0.00000 -0.00013 -0.00012 2.10043 A18 2.01503 0.00003 -0.00000 0.00018 0.00018 2.01521 A19 1.89339 -0.00000 -0.00000 -0.00002 -0.00003 1.89336 A20 1.91006 0.00002 0.00000 0.00019 0.00019 1.91025 A21 1.91818 0.00002 -0.00000 0.00017 0.00017 1.91835 A22 1.92336 -0.00003 0.00001 -0.00024 -0.00023 1.92313 A23 1.94754 -0.00001 -0.00001 -0.00005 -0.00006 1.94748 A24 1.87119 -0.00001 0.00000 -0.00003 -0.00003 1.87116 A25 1.87668 0.00000 -0.00003 0.00002 -0.00000 1.87667 D1 2.11243 0.00000 0.00001 -0.00019 -0.00018 2.11225 D2 -1.03733 0.00001 -0.00004 -0.00009 -0.00013 -1.03747 D3 -2.10157 0.00000 0.00001 -0.00024 -0.00023 -2.10180 D4 1.03185 0.00000 -0.00005 -0.00014 -0.00018 1.03167 D5 0.00697 -0.00001 -0.00000 -0.00038 -0.00038 0.00659 D6 3.14039 -0.00001 -0.00006 -0.00028 -0.00033 3.14006 D7 -3.08556 -0.00122 0.00018 0.00000 0.00018 -3.08538 D8 -0.04582 0.00122 -0.00007 0.00009 0.00002 -0.04580 D9 0.06440 -0.00122 0.00024 -0.00010 0.00014 0.06453 D10 3.10414 0.00122 -0.00002 -0.00001 -0.00003 3.10410 D11 2.01062 0.00487 0.00000 0.00000 0.00000 2.01062 D12 -1.04472 0.00245 0.00024 0.00008 0.00032 -1.04440 D13 -1.03058 0.00245 0.00025 -0.00005 0.00019 -1.03039 D14 2.19727 0.00003 0.00049 0.00002 0.00051 2.19778 D15 -3.13162 -0.00122 0.00017 0.00014 0.00031 -3.13132 D16 0.03890 -0.00121 0.00020 0.00028 0.00048 0.03938 D17 -0.07736 0.00122 -0.00008 0.00007 -0.00002 -0.07737 D18 3.09317 0.00123 -0.00005 0.00021 0.00016 3.09333 D19 2.22027 0.00001 -0.00000 0.00024 0.00024 2.22052 D20 -1.96382 -0.00001 0.00001 0.00005 0.00006 -1.96376 D21 0.08666 0.00001 0.00001 0.00022 0.00023 0.08689 D22 -0.94897 0.00001 -0.00003 0.00011 0.00007 -0.94890 D23 1.15012 -0.00001 -0.00002 -0.00009 -0.00011 1.15001 D24 -3.08259 0.00000 -0.00002 0.00008 0.00006 -3.08253 D25 2.96424 0.00000 -0.00005 0.00025 0.00020 2.96445 D26 0.87345 -0.00001 -0.00006 0.00018 0.00012 0.87357 D27 -1.20330 0.00002 -0.00006 0.00041 0.00035 -1.20295 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-6.923506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3383 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4816 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3376 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0924 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4988 -DE/DX = 0.0 ! ! R12 R(5,11) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4284 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1284 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.328 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5412 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5134 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0442 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0745 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0091 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2134 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2421 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.5415 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.9742 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.5753 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.9528 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.2942 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.1756 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.353 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4525 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4832 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4383 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9038 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2004 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5857 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2115 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5256 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0335 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.4347 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.411 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.1209 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.3995 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.9313 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.7896 -DE/DX = -0.0012 ! ! D8 D(1,2,3,13) -2.6253 -DE/DX = 0.0012 ! ! D9 D(14,2,3,4) 3.6896 -DE/DX = -0.0012 ! ! D10 D(14,2,3,13) 177.8539 -DE/DX = 0.0012 ! ! D11 D(2,3,4,5) 115.2 -DE/DX = 0.0049 ! ! D12 D(2,3,4,12) -59.8578 -DE/DX = 0.0024 ! ! D13 D(13,3,4,5) -59.0479 -DE/DX = 0.0025 ! ! D14 D(13,3,4,12) 125.8943 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.4289 -DE/DX = -0.0012 ! ! D16 D(3,4,5,11) 2.2289 -DE/DX = -0.0012 ! ! D17 D(12,4,5,6) -4.4322 -DE/DX = 0.0012 ! ! D18 D(12,4,5,11) 177.2256 -DE/DX = 0.0012 ! ! D19 D(4,5,6,7) 127.2123 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.5187 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.965 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.372 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.8969 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.6193 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.8387 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.0448 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.9443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02850527 RMS(Int)= 0.01081355 Iteration 2 RMS(Cart)= 0.00049655 RMS(Int)= 0.01081000 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.01081000 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01081000 Iteration 1 RMS(Cart)= 0.01433489 RMS(Int)= 0.00544278 Iteration 2 RMS(Cart)= 0.00721579 RMS(Int)= 0.00608538 Iteration 3 RMS(Cart)= 0.00363365 RMS(Int)= 0.00680948 Iteration 4 RMS(Cart)= 0.00183017 RMS(Int)= 0.00724530 Iteration 5 RMS(Cart)= 0.00092189 RMS(Int)= 0.00747936 Iteration 6 RMS(Cart)= 0.00046440 RMS(Int)= 0.00760056 Iteration 7 RMS(Cart)= 0.00023395 RMS(Int)= 0.00766241 Iteration 8 RMS(Cart)= 0.00011785 RMS(Int)= 0.00769376 Iteration 9 RMS(Cart)= 0.00005937 RMS(Int)= 0.00770961 Iteration 10 RMS(Cart)= 0.00002991 RMS(Int)= 0.00771760 Iteration 11 RMS(Cart)= 0.00001507 RMS(Int)= 0.00772163 Iteration 12 RMS(Cart)= 0.00000759 RMS(Int)= 0.00772366 Iteration 13 RMS(Cart)= 0.00000382 RMS(Int)= 0.00772468 Iteration 14 RMS(Cart)= 0.00000193 RMS(Int)= 0.00772520 Iteration 15 RMS(Cart)= 0.00000097 RMS(Int)= 0.00772546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094843 0.004745 -0.133369 2 6 0 0.231916 0.463936 1.289265 3 6 0 0.695802 -0.285337 2.296695 4 6 0 0.796468 0.174575 3.701557 5 6 0 0.208318 -0.426093 4.741956 6 6 0 0.338377 0.032883 6.162785 7 8 0 -0.972024 0.187803 6.710378 8 1 0 -0.875048 0.325224 7.665128 9 1 0 0.906927 -0.717120 6.741042 10 1 0 0.908348 0.975569 6.202055 11 1 0 -0.391213 -1.324169 4.592650 12 1 0 1.377072 1.081666 3.884460 13 1 0 0.990779 -1.316596 2.091298 14 1 0 -0.068397 1.492975 1.494718 15 1 0 -0.946624 0.079242 -0.475055 16 1 0 0.692025 0.627761 -0.813611 17 1 0 0.417847 -1.035059 -0.253209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501178 0.000000 3 C 2.520022 1.338475 0.000000 4 C 3.902278 2.494313 1.481651 0.000000 5 C 4.895640 3.565639 2.497349 1.337592 0.000000 6 C 6.300925 4.893704 3.895596 2.507502 1.498776 7 O 6.928823 5.560053 4.741951 3.490092 2.375870 8 H 7.865110 6.472730 5.626760 4.304249 3.206726 9 H 6.959749 5.618933 4.470261 3.169510 2.137545 10 H 6.460796 4.985461 4.109366 2.628041 2.141631 11 H 4.933307 3.807619 2.744482 2.109708 1.090078 12 H 4.352795 2.903103 2.203139 1.092413 2.091559 13 H 2.738209 2.095096 1.092106 2.203244 2.903658 14 H 2.211819 1.091476 2.095128 2.712251 3.782055 15 H 1.098613 2.156333 3.242388 4.526759 5.367165 16 H 1.098865 2.158848 3.241568 4.539055 5.675289 17 H 1.095394 2.158885 2.672331 4.152920 5.036509 6 7 8 9 10 6 C 0.000000 7 O 1.428638 0.000000 8 H 1.953176 0.969451 0.000000 9 H 1.104597 2.085733 2.261825 0.000000 10 H 1.102301 2.101135 2.396672 1.776430 0.000000 11 H 2.199821 2.666115 3.520613 2.582492 3.093192 12 H 2.714700 3.781938 4.465165 3.408332 2.366897 13 H 4.338632 5.239438 6.102824 4.688979 4.707349 14 H 4.907971 5.451892 6.331531 5.775785 4.835365 15 H 6.761235 7.186298 8.144214 7.492790 6.987712 16 H 7.010638 7.718357 8.627645 7.676436 7.027612 17 H 6.504752 7.205462 8.137691 7.018535 6.778912 11 12 13 14 15 11 H 0.000000 12 H 3.068616 0.000000 13 H 2.857747 3.019323 0.000000 14 H 4.199725 2.823016 3.061283 0.000000 15 H 5.287691 5.040812 3.505433 2.578746 0.000000 16 H 5.849025 4.769401 3.508315 2.579771 1.760870 17 H 4.921434 4.745624 2.429862 3.111694 1.775574 16 17 16 H 0.000000 17 H 1.776005 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8498919 0.8217973 0.8019905 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1882935754 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.12D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.032423 0.005806 0.011389 Rot= 0.999994 -0.000962 -0.001255 -0.003148 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) = -309.822618267 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280559 -0.000031971 0.000095472 2 6 0.003775753 0.001354396 -0.000924997 3 6 -0.001549244 -0.001510082 0.001862681 4 6 -0.001087993 0.001841070 -0.001783494 5 6 0.003257170 -0.002360761 0.000822803 6 6 -0.000247805 0.000079566 -0.000200765 7 8 0.000049440 0.000010116 0.000122910 8 1 -0.000012824 0.000013539 -0.000003582 9 1 -0.000034034 -0.000001590 -0.000072137 10 1 -0.000035350 -0.000032448 0.000019140 11 1 -0.000138281 0.000150131 -0.000045621 12 1 -0.001703592 0.000993881 -0.000315771 13 1 -0.001861917 -0.000413599 0.000327072 14 1 -0.000149634 -0.000091541 0.000063829 15 1 0.000083595 -0.000052070 -0.000071192 16 1 -0.000036884 -0.000002148 0.000104453 17 1 -0.000027839 0.000053511 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775753 RMS 0.001064375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581957 RMS 0.000709033 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 18 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00792 0.00924 0.01752 Eigenvalues --- 0.01976 0.02574 0.03039 0.03248 0.07098 Eigenvalues --- 0.07248 0.07410 0.07548 0.11724 0.12911 Eigenvalues --- 0.13476 0.14160 0.15545 0.15919 0.16110 Eigenvalues --- 0.16453 0.16798 0.17123 0.17736 0.20054 Eigenvalues --- 0.21220 0.22180 0.24495 0.32347 0.33204 Eigenvalues --- 0.33626 0.33797 0.33947 0.34216 0.34535 Eigenvalues --- 0.34747 0.34858 0.34966 0.35666 0.38336 Eigenvalues --- 0.42908 0.53773 0.59256 0.626721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.37691338D-04 EMin= 2.30248299D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05893524 RMS(Int)= 0.00186665 Iteration 2 RMS(Cart)= 0.00247125 RMS(Int)= 0.00042403 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00042403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042403 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83681 -0.00009 0.00000 -0.00088 -0.00088 2.83593 R2 2.07608 -0.00006 0.00000 -0.00021 -0.00021 2.07587 R3 2.07655 -0.00009 0.00000 0.00003 0.00003 2.07659 R4 2.06999 -0.00006 0.00000 -0.00024 -0.00024 2.06976 R5 2.52935 0.00007 0.00000 0.00139 0.00139 2.53074 R6 2.06259 -0.00003 0.00000 0.00020 0.00020 2.06279 R7 2.79991 -0.00116 0.00000 -0.00687 -0.00687 2.79305 R8 2.06378 -0.00017 0.00000 -0.00060 -0.00060 2.06318 R9 2.52768 0.00021 0.00000 0.00052 0.00052 2.52821 R10 2.06436 -0.00013 0.00000 -0.00075 -0.00075 2.06361 R11 2.83228 -0.00013 0.00000 -0.00088 -0.00088 2.83140 R12 2.05995 -0.00004 0.00000 -0.00013 -0.00013 2.05982 R13 2.69974 0.00001 0.00000 0.00105 0.00105 2.70078 R14 2.08739 -0.00005 0.00000 -0.00001 -0.00001 2.08738 R15 2.08305 -0.00005 0.00000 -0.00019 -0.00019 2.08285 R16 1.83200 -0.00000 0.00000 0.00011 0.00011 1.83211 A1 1.93967 0.00017 0.00000 0.00051 0.00051 1.94017 A2 1.94293 -0.00013 0.00000 -0.00023 -0.00023 1.94270 A3 1.94671 0.00000 0.00000 0.00029 0.00029 1.94700 A4 1.85898 -0.00002 0.00000 -0.00039 -0.00039 1.85859 A5 1.88586 -0.00007 0.00000 -0.00003 -0.00003 1.88583 A6 1.88621 0.00004 0.00000 -0.00020 -0.00020 1.88602 A7 2.18181 0.00008 0.00000 0.00013 0.00013 2.18194 A8 2.02823 0.00000 0.00000 -0.00009 -0.00010 2.02814 A9 2.07311 -0.00008 0.00000 -0.00007 -0.00007 2.07304 A10 2.16935 -0.00003 0.00000 -0.00385 -0.00529 2.16406 A11 2.07220 0.00002 0.00000 -0.00225 -0.00368 2.06852 A12 2.04102 0.00004 0.00000 0.00286 0.00141 2.04243 A13 2.17516 -0.00003 0.00000 -0.00155 -0.00296 2.17220 A14 2.04049 -0.00004 0.00000 -0.00017 -0.00158 2.03891 A15 2.06730 0.00009 0.00000 -0.00031 -0.00172 2.06558 A16 2.16722 0.00009 0.00000 -0.00038 -0.00039 2.16683 A17 2.10049 -0.00007 0.00000 -0.00066 -0.00067 2.09982 A18 2.01514 -0.00001 0.00000 0.00090 0.00089 2.01603 A19 1.89334 0.00024 0.00000 -0.00008 -0.00008 1.89325 A20 1.91029 -0.00012 0.00000 0.00171 0.00171 1.91201 A21 1.91828 -0.00002 0.00000 0.00092 0.00092 1.91920 A22 1.92313 -0.00005 0.00000 -0.00162 -0.00162 1.92151 A23 1.94753 -0.00008 0.00000 -0.00048 -0.00048 1.94705 A24 1.87116 0.00003 0.00000 -0.00039 -0.00039 1.87077 A25 1.87665 0.00002 0.00000 -0.00011 -0.00011 1.87653 D1 2.11227 -0.00007 0.00000 0.00126 0.00126 2.11352 D2 -1.03745 0.00008 0.00000 -0.00329 -0.00329 -1.04074 D3 -2.10178 -0.00007 0.00000 0.00095 0.00095 -2.10082 D4 1.03169 0.00008 0.00000 -0.00359 -0.00359 1.02810 D5 0.00659 -0.00011 0.00000 0.00075 0.00075 0.00734 D6 3.14006 0.00004 0.00000 -0.00380 -0.00380 3.13626 D7 -3.11694 -0.00037 0.00000 0.05596 0.05586 -3.06108 D8 -0.01423 0.00055 0.00000 -0.04670 -0.04659 -0.06082 D9 0.03297 -0.00052 0.00000 0.06062 0.06051 0.09348 D10 3.13568 0.00040 0.00000 -0.04204 -0.04193 3.09375 D11 2.13628 0.00358 0.00000 0.00000 0.00000 2.13628 D12 -0.98118 0.00273 0.00000 0.10064 0.10058 -0.88060 D13 -0.96706 0.00268 0.00000 0.10108 0.10114 -0.86592 D14 2.19866 0.00183 0.00000 0.20173 0.20172 2.40038 D15 3.12028 -0.00035 0.00000 0.05456 0.05453 -3.10838 D16 0.00780 -0.00050 0.00000 0.06096 0.06092 0.06872 D17 -0.04578 0.00051 0.00000 -0.04751 -0.04747 -0.09325 D18 3.12492 0.00036 0.00000 -0.04111 -0.04108 3.08385 D19 2.22053 -0.00006 0.00000 0.00289 0.00289 2.22342 D20 -1.96375 -0.00005 0.00000 0.00189 0.00189 -1.96186 D21 0.08689 -0.00010 0.00000 0.00296 0.00296 0.08985 D22 -0.94889 0.00009 0.00000 -0.00325 -0.00325 -0.95214 D23 1.15002 0.00010 0.00000 -0.00425 -0.00425 1.14577 D24 -3.08253 0.00005 0.00000 -0.00317 -0.00317 -3.08570 D25 2.96444 -0.00003 0.00000 -0.00065 -0.00065 2.96379 D26 0.87353 0.00001 0.00000 -0.00173 -0.00173 0.87180 D27 -1.20303 0.00005 0.00000 0.00013 0.00013 -1.20290 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.198455 0.001800 NO RMS Displacement 0.059926 0.001200 NO Predicted change in Energy=-3.991532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068768 0.008632 -0.113451 2 6 0 0.276790 0.472613 1.298490 3 6 0 0.740122 -0.289559 2.297443 4 6 0 0.844472 0.161609 3.701044 5 6 0 0.253499 -0.444649 4.736947 6 6 0 0.330414 0.042018 6.151929 7 8 0 -0.998589 0.151615 6.666056 8 1 0 -0.930313 0.307716 7.620480 9 1 0 0.913885 -0.673913 6.757844 10 1 0 0.860076 1.007885 6.189382 11 1 0 -0.302197 -1.370550 4.588524 12 1 0 1.346124 1.115688 3.875914 13 1 0 0.935959 -1.345319 2.099897 14 1 0 0.036621 1.517668 1.502764 15 1 0 -0.978858 0.130378 -0.420644 16 1 0 0.671262 0.596492 -0.819825 17 1 0 0.337381 -1.046317 -0.234048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500710 0.000000 3 C 2.520326 1.339212 0.000000 4 C 3.895573 2.488222 1.478018 0.000000 5 C 4.875033 3.558777 2.492395 1.337869 0.000000 6 C 6.270930 4.872798 3.890356 2.507069 1.498311 7 O 6.864504 5.526337 4.722556 3.491171 2.375862 8 H 7.803928 6.438310 5.610865 4.305019 3.206591 9 H 6.956636 5.614709 4.480301 3.169692 2.138387 10 H 6.430427 4.954550 4.104259 2.628356 2.141812 11 H 4.914095 3.815338 2.739348 2.109498 1.090010 12 H 4.332695 2.863588 2.198529 1.092017 2.090420 13 H 2.735711 2.093235 1.091790 2.200653 2.868971 14 H 2.211419 1.091581 2.095829 2.706280 3.789151 15 H 1.098503 2.156200 3.243337 4.507085 5.333864 16 H 1.098882 2.158289 3.241479 4.545038 5.668881 17 H 1.095268 2.158585 2.672701 4.147429 5.007977 6 7 8 9 10 6 C 0.000000 7 O 1.429192 0.000000 8 H 1.953630 0.969512 0.000000 9 H 1.104594 2.085061 2.260266 0.000000 10 H 1.102199 2.101203 2.396616 1.776088 0.000000 11 H 2.199950 2.667974 3.521911 2.582655 3.093635 12 H 2.713794 3.769882 4.456092 3.419799 2.366432 13 H 4.325547 5.180068 6.057420 4.706139 4.718815 14 H 4.886573 5.440344 6.310736 5.760945 4.785640 15 H 6.702292 7.086760 8.043225 7.467266 6.916946 16 H 7.002069 7.682755 8.595764 7.687253 7.023808 17 H 6.478057 7.129607 8.070567 7.025496 6.764127 11 12 13 14 15 11 H 0.000000 12 H 3.066946 0.000000 13 H 2.779737 3.062520 0.000000 14 H 4.240108 2.740115 3.059750 0.000000 15 H 5.272801 4.983652 3.492468 2.579780 0.000000 16 H 5.836704 4.772312 3.516457 2.577935 1.760540 17 H 4.875592 4.752222 2.427961 3.111428 1.775363 16 17 16 H 0.000000 17 H 1.775790 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.3088363 0.8319258 0.8100804 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.5265354037 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.039721 -0.000199 -0.009528 Rot= 0.999991 -0.000999 0.001474 -0.003732 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) = -309.822984204 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114631 0.000095332 -0.000085666 2 6 0.005587376 0.002020218 -0.001373611 3 6 -0.005987707 -0.004367700 0.002788191 4 6 -0.004581113 0.006125257 -0.003006965 5 6 0.004936131 -0.003711847 0.001431192 6 6 -0.000310487 -0.000084340 0.000369712 7 8 0.000121232 0.000043953 -0.000068413 8 1 0.000026854 -0.000015945 -0.000069932 9 1 0.000042335 -0.000016350 -0.000122432 10 1 -0.000002031 0.000009855 -0.000080656 11 1 -0.000063915 -0.000040168 0.000081138 12 1 0.000082269 0.000009356 0.000003347 13 1 0.000099732 0.000020815 0.000102234 14 1 0.000033396 -0.000031202 0.000000605 15 1 -0.000030799 -0.000004557 0.000034181 16 1 -0.000038783 -0.000038152 -0.000009556 17 1 -0.000029119 -0.000014523 0.000006630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006125257 RMS 0.002019503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006430556 RMS 0.001117334 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 18 out of 51 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-04 DEPred=-3.99D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.5202D+00 8.6219D-01 Trust test= 9.17D-01 RLast= 2.87D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00892 0.00927 0.01753 Eigenvalues --- 0.01974 0.02608 0.03042 0.03250 0.07097 Eigenvalues --- 0.07246 0.07404 0.07546 0.11729 0.12905 Eigenvalues --- 0.13484 0.14159 0.15550 0.15890 0.16105 Eigenvalues --- 0.16444 0.16807 0.17132 0.17740 0.20066 Eigenvalues --- 0.21217 0.22184 0.24480 0.32349 0.33204 Eigenvalues --- 0.33626 0.33797 0.33947 0.34214 0.34533 Eigenvalues --- 0.34747 0.34858 0.34963 0.35652 0.38220 Eigenvalues --- 0.42916 0.53775 0.59298 0.626951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.13531008D-06 EMin= 2.30245421D-03 Quartic linear search produced a step of -0.02780. Iteration 1 RMS(Cart)= 0.00241498 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83593 0.00004 0.00002 -0.00004 -0.00002 2.83591 R2 2.07587 0.00002 0.00001 0.00003 0.00004 2.07591 R3 2.07659 -0.00004 -0.00000 -0.00006 -0.00006 2.07652 R4 2.06976 0.00001 0.00001 0.00003 0.00004 2.06979 R5 2.53074 0.00027 -0.00004 0.00039 0.00036 2.53110 R6 2.06279 -0.00004 -0.00001 -0.00003 -0.00003 2.06275 R7 2.79305 -0.00066 0.00019 -0.00245 -0.00225 2.79079 R8 2.06318 -0.00002 0.00002 0.00006 0.00008 2.06326 R9 2.52821 0.00082 -0.00001 0.00135 0.00134 2.52954 R10 2.06361 0.00005 0.00002 0.00019 0.00021 2.06383 R11 2.83140 -0.00000 0.00002 -0.00002 0.00000 2.83140 R12 2.05982 0.00006 0.00000 0.00019 0.00019 2.06001 R13 2.70078 -0.00018 -0.00003 -0.00035 -0.00038 2.70040 R14 2.08738 -0.00003 0.00000 -0.00013 -0.00013 2.08725 R15 2.08285 0.00000 0.00001 -0.00002 -0.00001 2.08284 R16 1.83211 -0.00007 -0.00000 -0.00011 -0.00012 1.83199 A1 1.94017 -0.00007 -0.00001 -0.00046 -0.00048 1.93970 A2 1.94270 0.00008 0.00001 0.00059 0.00060 1.94330 A3 1.94700 -0.00001 -0.00001 0.00007 0.00006 1.94706 A4 1.85859 0.00000 0.00001 0.00000 0.00001 1.85860 A5 1.88583 -0.00000 0.00000 -0.00024 -0.00024 1.88559 A6 1.88602 -0.00001 0.00001 0.00003 0.00003 1.88605 A7 2.18194 0.00008 -0.00000 0.00044 0.00043 2.18237 A8 2.02814 -0.00003 0.00000 -0.00012 -0.00012 2.02802 A9 2.07304 -0.00005 0.00000 -0.00031 -0.00031 2.07273 A10 2.16406 0.00050 0.00015 0.00248 0.00267 2.16673 A11 2.06852 0.00030 0.00010 -0.00064 -0.00050 2.06802 A12 2.04243 -0.00042 -0.00004 -0.00190 -0.00190 2.04053 A13 2.17220 0.00040 0.00008 0.00188 0.00200 2.17420 A14 2.03891 -0.00026 0.00004 -0.00080 -0.00072 2.03819 A15 2.06558 0.00020 0.00005 -0.00110 -0.00101 2.06457 A16 2.16683 0.00012 0.00001 0.00048 0.00049 2.16733 A17 2.09982 0.00004 0.00002 0.00047 0.00049 2.10031 A18 2.01603 -0.00016 -0.00002 -0.00091 -0.00094 2.01510 A19 1.89325 0.00000 0.00000 0.00007 0.00008 1.89333 A20 1.91201 -0.00011 -0.00005 -0.00078 -0.00083 1.91118 A21 1.91920 -0.00007 -0.00003 -0.00047 -0.00050 1.91870 A22 1.92151 0.00011 0.00004 0.00077 0.00082 1.92233 A23 1.94705 0.00002 0.00001 0.00001 0.00002 1.94707 A24 1.87077 0.00004 0.00001 0.00038 0.00040 1.87116 A25 1.87653 -0.00006 0.00000 -0.00039 -0.00039 1.87614 D1 2.11352 -0.00002 -0.00003 -0.00035 -0.00038 2.11314 D2 -1.04074 -0.00002 0.00009 -0.00003 0.00006 -1.04069 D3 -2.10082 -0.00001 -0.00003 -0.00026 -0.00029 -2.10111 D4 1.02810 -0.00001 0.00010 0.00005 0.00015 1.02825 D5 0.00734 0.00003 -0.00002 0.00023 0.00021 0.00755 D6 3.13626 0.00003 0.00011 0.00054 0.00065 3.13691 D7 -3.06108 -0.00159 -0.00155 0.00120 -0.00035 -3.06143 D8 -0.06082 0.00164 0.00130 0.00054 0.00184 -0.05898 D9 0.09348 -0.00159 -0.00168 0.00088 -0.00080 0.09268 D10 3.09375 0.00164 0.00117 0.00022 0.00139 3.09513 D11 2.13628 0.00643 -0.00000 0.00000 -0.00000 2.13628 D12 -0.88060 0.00320 -0.00280 0.00025 -0.00255 -0.88315 D13 -0.86592 0.00320 -0.00281 0.00056 -0.00225 -0.86817 D14 2.40038 -0.00003 -0.00561 0.00081 -0.00480 2.39558 D15 -3.10838 -0.00160 -0.00152 0.00063 -0.00088 -3.10926 D16 0.06872 -0.00163 -0.00169 -0.00073 -0.00242 0.06630 D17 -0.09325 0.00164 0.00132 0.00041 0.00172 -0.09153 D18 3.08385 0.00162 0.00114 -0.00096 0.00019 3.08403 D19 2.22342 -0.00005 -0.00008 -0.00151 -0.00159 2.22182 D20 -1.96186 0.00003 -0.00005 -0.00100 -0.00105 -1.96291 D21 0.08985 -0.00003 -0.00008 -0.00127 -0.00135 0.08850 D22 -0.95214 -0.00002 0.00009 -0.00019 -0.00010 -0.95224 D23 1.14577 0.00005 0.00012 0.00033 0.00045 1.14622 D24 -3.08570 -0.00000 0.00009 0.00005 0.00014 -3.08556 D25 2.96379 0.00000 0.00002 -0.00223 -0.00221 2.96158 D26 0.87180 0.00006 0.00005 -0.00177 -0.00173 0.87007 D27 -1.20290 -0.00007 -0.00000 -0.00276 -0.00277 -1.20566 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.006424 0.001800 NO RMS Displacement 0.002413 0.001200 NO Predicted change in Energy=-3.381851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069944 0.008208 -0.114772 2 6 0 0.275743 0.473348 1.297105 3 6 0 0.738672 -0.287324 2.297638 4 6 0 0.842390 0.161729 3.700708 5 6 0 0.252136 -0.444600 4.737891 6 6 0 0.330709 0.041388 6.153018 7 8 0 -0.997596 0.153395 6.667877 8 1 0 -0.928135 0.306972 7.622562 9 1 0 0.913651 -0.676103 6.757469 10 1 0 0.862115 1.006307 6.189990 11 1 0 -0.305596 -1.369547 4.590405 12 1 0 1.345939 1.114787 3.876395 13 1 0 0.937489 -1.342647 2.100502 14 1 0 0.033791 1.518172 1.500353 15 1 0 -0.977645 0.128484 -0.422736 16 1 0 0.672209 0.596047 -0.821306 17 1 0 0.339600 -1.046610 -0.234355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500701 0.000000 3 C 2.520765 1.339400 0.000000 4 C 3.895912 2.489077 1.476825 0.000000 5 C 4.877147 3.561207 2.493249 1.338575 0.000000 6 C 6.273300 4.875398 3.890815 2.508012 1.498313 7 O 6.867682 5.528920 4.723119 3.491377 2.375768 8 H 7.807160 6.441150 5.611261 4.305438 3.206123 9 H 6.957573 5.616382 4.480163 3.170305 2.137731 10 H 6.432244 4.956633 4.103551 2.628732 2.141447 11 H 4.917105 3.818382 2.741985 2.110507 1.090112 12 H 4.333832 2.865223 2.197081 1.092130 2.090518 13 H 2.735851 2.093130 1.091832 2.198374 2.869149 14 H 2.211319 1.091563 2.095791 2.708382 3.792334 15 H 1.098522 2.155867 3.243313 4.507374 5.335996 16 H 1.098849 2.158681 3.242310 4.546009 5.671338 17 H 1.095288 2.158638 2.673343 4.146999 5.009322 6 7 8 9 10 6 C 0.000000 7 O 1.428993 0.000000 8 H 1.953146 0.969450 0.000000 9 H 1.104526 2.085416 2.259867 0.000000 10 H 1.102192 2.101038 2.397149 1.776286 0.000000 11 H 2.199404 2.667228 3.520262 2.581394 3.093041 12 H 2.714017 3.769457 4.456203 3.419759 2.366131 13 H 4.325115 5.181082 6.057635 4.704486 4.716691 14 H 4.890433 5.443315 6.314566 5.764223 4.789658 15 H 6.705216 7.090685 8.047430 7.468582 6.919786 16 H 7.004674 7.685835 8.599044 7.688595 7.025856 17 H 6.479379 7.132245 8.072824 7.025128 6.764592 11 12 13 14 15 11 H 0.000000 12 H 3.067457 0.000000 13 H 2.783092 3.059348 0.000000 14 H 4.242938 2.744090 3.059597 0.000000 15 H 5.275161 4.985416 3.492663 2.579246 0.000000 16 H 5.840058 4.774034 3.516514 2.578370 1.760537 17 H 4.878409 4.752118 2.428306 3.111405 1.775238 16 17 16 H 0.000000 17 H 1.775799 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.3301383 0.8312501 0.8095191 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.4995215666 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.001125 0.000659 0.000335 Rot= 1.000000 0.000018 -0.000043 0.000136 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) = -309.822987511 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070805 0.000002756 -0.000044226 2 6 0.005638849 0.002081143 -0.001068194 3 6 -0.006009053 -0.004936849 0.002059598 4 6 -0.004666008 0.006382812 -0.001773939 5 6 0.005000543 -0.003514207 0.000717152 6 6 -0.000136265 0.000007388 0.000086243 7 8 0.000111289 -0.000009485 -0.000034588 8 1 -0.000016486 0.000004631 -0.000003716 9 1 0.000015016 -0.000002160 -0.000013929 10 1 0.000020045 0.000007175 -0.000008591 11 1 0.000008787 -0.000004323 -0.000006407 12 1 0.000006412 0.000017334 0.000053849 13 1 0.000001635 -0.000016244 -0.000013565 14 1 0.000004450 -0.000008824 0.000001515 15 1 -0.000019272 0.000000519 0.000018601 16 1 -0.000017333 -0.000008270 0.000016256 17 1 -0.000013413 -0.000003396 0.000013942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382812 RMS 0.002007700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006372547 RMS 0.001096190 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 18 out of 51 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-06 DEPred=-3.38D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.5202D+00 3.0037D-02 Trust test= 9.78D-01 RLast= 1.00D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00898 0.00940 0.01754 Eigenvalues --- 0.01973 0.02607 0.03044 0.03238 0.07070 Eigenvalues --- 0.07244 0.07414 0.07544 0.11776 0.12421 Eigenvalues --- 0.13527 0.14200 0.15381 0.16022 0.16106 Eigenvalues --- 0.16392 0.17036 0.17680 0.17820 0.20079 Eigenvalues --- 0.21245 0.22151 0.24477 0.32347 0.33215 Eigenvalues --- 0.33592 0.33799 0.33934 0.34214 0.34541 Eigenvalues --- 0.34715 0.34795 0.34963 0.35735 0.37504 Eigenvalues --- 0.42545 0.53760 0.60315 0.628201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.47078862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96998 0.03002 Iteration 1 RMS(Cart)= 0.00049837 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83591 -0.00000 0.00000 0.00003 0.00003 2.83594 R2 2.07591 0.00001 -0.00000 0.00004 0.00004 2.07594 R3 2.07652 -0.00002 0.00000 -0.00008 -0.00007 2.07645 R4 2.06979 -0.00000 -0.00000 -0.00001 -0.00001 2.06979 R5 2.53110 0.00001 -0.00001 0.00004 0.00003 2.53113 R6 2.06275 -0.00001 0.00000 -0.00005 -0.00004 2.06271 R7 2.79079 -0.00003 0.00007 -0.00020 -0.00014 2.79066 R8 2.06326 0.00002 -0.00000 0.00004 0.00004 2.06330 R9 2.52954 -0.00004 -0.00004 0.00002 -0.00002 2.52952 R10 2.06383 0.00003 -0.00001 0.00008 0.00008 2.06390 R11 2.83140 0.00003 -0.00000 0.00009 0.00009 2.83149 R12 2.06001 0.00000 -0.00001 0.00001 0.00000 2.06001 R13 2.70040 -0.00010 0.00001 -0.00032 -0.00031 2.70010 R14 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R15 2.08284 0.00002 0.00000 0.00005 0.00006 2.08290 R16 1.83199 -0.00000 0.00000 -0.00001 -0.00001 1.83198 A1 1.93970 -0.00003 0.00001 -0.00026 -0.00024 1.93946 A2 1.94330 0.00001 -0.00002 0.00014 0.00012 1.94342 A3 1.94706 -0.00001 -0.00000 -0.00009 -0.00009 1.94698 A4 1.85860 0.00001 -0.00000 0.00009 0.00009 1.85869 A5 1.88559 0.00001 0.00001 -0.00005 -0.00004 1.88555 A6 1.88605 0.00001 -0.00000 0.00018 0.00018 1.88623 A7 2.18237 -0.00003 -0.00001 -0.00016 -0.00017 2.18220 A8 2.02802 0.00002 0.00000 0.00010 0.00010 2.02812 A9 2.07273 0.00001 0.00001 0.00006 0.00007 2.07280 A10 2.16673 0.00009 -0.00008 -0.00004 -0.00012 2.16661 A11 2.06802 0.00036 0.00001 -0.00009 -0.00007 2.06795 A12 2.04053 -0.00009 0.00006 0.00013 0.00019 2.04072 A13 2.17420 0.00007 -0.00006 -0.00013 -0.00019 2.17400 A14 2.03819 -0.00003 0.00002 0.00042 0.00044 2.03863 A15 2.06457 0.00028 0.00003 -0.00029 -0.00026 2.06431 A16 2.16733 0.00001 -0.00001 0.00009 0.00008 2.16741 A17 2.10031 -0.00001 -0.00001 -0.00009 -0.00010 2.10020 A18 2.01510 0.00000 0.00003 -0.00000 0.00003 2.01512 A19 1.89333 -0.00001 -0.00000 -0.00002 -0.00003 1.89330 A20 1.91118 -0.00001 0.00002 -0.00014 -0.00012 1.91106 A21 1.91870 -0.00001 0.00001 -0.00016 -0.00015 1.91855 A22 1.92233 0.00002 -0.00002 0.00026 0.00023 1.92256 A23 1.94707 0.00001 -0.00000 0.00011 0.00011 1.94718 A24 1.87116 -0.00000 -0.00001 -0.00005 -0.00006 1.87110 A25 1.87614 0.00003 0.00001 0.00019 0.00020 1.87634 D1 2.11314 -0.00001 0.00001 -0.00005 -0.00004 2.11311 D2 -1.04069 -0.00001 -0.00000 -0.00002 -0.00003 -1.04071 D3 -2.10111 -0.00001 0.00001 -0.00001 -0.00000 -2.10111 D4 1.02825 -0.00001 -0.00000 0.00001 0.00001 1.02825 D5 0.00755 0.00001 -0.00001 0.00025 0.00024 0.00780 D6 3.13691 0.00001 -0.00002 0.00027 0.00026 3.13716 D7 -3.06143 -0.00159 0.00001 0.00013 0.00015 -3.06129 D8 -0.05898 0.00159 -0.00006 0.00021 0.00015 -0.05883 D9 0.09268 -0.00159 0.00002 0.00011 0.00014 0.09282 D10 3.09513 0.00159 -0.00004 0.00019 0.00014 3.09527 D11 2.13628 0.00637 0.00000 0.00000 0.00000 2.13628 D12 -0.88315 0.00321 0.00008 0.00006 0.00013 -0.88302 D13 -0.86817 0.00320 0.00007 -0.00005 0.00001 -0.86816 D14 2.39558 0.00004 0.00014 -0.00000 0.00014 2.39572 D15 -3.10926 -0.00159 0.00003 0.00033 0.00035 -3.10891 D16 0.06630 -0.00159 0.00007 0.00022 0.00029 0.06659 D17 -0.09153 0.00160 -0.00005 0.00032 0.00027 -0.09126 D18 3.08403 0.00160 -0.00001 0.00022 0.00021 3.08424 D19 2.22182 -0.00000 0.00005 -0.00060 -0.00056 2.22127 D20 -1.96291 0.00001 0.00003 -0.00039 -0.00036 -1.96326 D21 0.08850 -0.00001 0.00004 -0.00063 -0.00059 0.08791 D22 -0.95224 -0.00000 0.00000 -0.00050 -0.00050 -0.95274 D23 1.14622 0.00001 -0.00001 -0.00029 -0.00030 1.14592 D24 -3.08556 -0.00001 -0.00000 -0.00053 -0.00053 -3.08609 D25 2.96158 0.00000 0.00007 0.00051 0.00058 2.96216 D26 0.87007 0.00001 0.00005 0.00055 0.00060 0.87067 D27 -1.20566 -0.00001 0.00008 0.00037 0.00045 -1.20521 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.004147D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3394 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4768 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3386 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0921 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4983 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1365 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3428 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5586 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.49 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0362 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0626 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0407 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.197 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7587 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.1445 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.4891 -DE/DX = 0.0004 ! ! A12 A(4,3,13) 116.9137 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.5722 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.7797 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.2911 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 124.1787 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.3387 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4565 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4798 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.5023 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9332 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1411 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5589 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2098 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.495 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0741 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.627 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.3847 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.9142 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.4328 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.7317 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -175.4072 -DE/DX = -0.0016 ! ! D8 D(1,2,3,13) -3.3796 -DE/DX = 0.0016 ! ! D9 D(14,2,3,4) 5.3104 -DE/DX = -0.0016 ! ! D10 D(14,2,3,13) 177.338 -DE/DX = 0.0016 ! ! D11 D(2,3,4,5) 122.4 -DE/DX = 0.0064 ! ! D12 D(2,3,4,12) -50.6008 -DE/DX = 0.0032 ! ! D13 D(13,3,4,5) -49.7426 -DE/DX = 0.0032 ! ! D14 D(13,3,4,12) 137.2566 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -178.1474 -DE/DX = -0.0016 ! ! D16 D(3,4,5,11) 3.7986 -DE/DX = -0.0016 ! ! D17 D(12,4,5,6) -5.2441 -DE/DX = 0.0016 ! ! D18 D(12,4,5,11) 176.702 -DE/DX = 0.0016 ! ! D19 D(4,5,6,7) 127.301 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.4662 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0706 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.5591 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.6737 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7895 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.686 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.8516 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.0794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02898266 RMS(Int)= 0.01081313 Iteration 2 RMS(Cart)= 0.00051444 RMS(Int)= 0.01080949 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.01080949 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01080949 Iteration 1 RMS(Cart)= 0.01455168 RMS(Int)= 0.00544370 Iteration 2 RMS(Cart)= 0.00732080 RMS(Int)= 0.00608664 Iteration 3 RMS(Cart)= 0.00368673 RMS(Int)= 0.00681119 Iteration 4 RMS(Cart)= 0.00185756 RMS(Int)= 0.00724752 Iteration 5 RMS(Cart)= 0.00093617 RMS(Int)= 0.00748199 Iteration 6 RMS(Cart)= 0.00047187 RMS(Int)= 0.00760349 Iteration 7 RMS(Cart)= 0.00023786 RMS(Int)= 0.00766553 Iteration 8 RMS(Cart)= 0.00011990 RMS(Int)= 0.00769700 Iteration 9 RMS(Cart)= 0.00006044 RMS(Int)= 0.00771292 Iteration 10 RMS(Cart)= 0.00003047 RMS(Int)= 0.00772095 Iteration 11 RMS(Cart)= 0.00001536 RMS(Int)= 0.00772500 Iteration 12 RMS(Cart)= 0.00000774 RMS(Int)= 0.00772705 Iteration 13 RMS(Cart)= 0.00000390 RMS(Int)= 0.00772808 Iteration 14 RMS(Cart)= 0.00000197 RMS(Int)= 0.00772860 Iteration 15 RMS(Cart)= 0.00000099 RMS(Int)= 0.00772886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101711 0.006598 -0.138521 2 6 0 0.270585 0.479868 1.275610 3 6 0 0.664488 -0.286648 2.301178 4 6 0 0.768189 0.182872 3.697470 5 6 0 0.232611 -0.443113 4.752627 6 6 0 0.343064 0.043525 6.165483 7 8 0 -0.970181 0.113229 6.724430 8 1 0 -0.874002 0.268355 7.676570 9 1 0 0.968243 -0.656021 6.748572 10 1 0 0.845043 1.024636 6.186609 11 1 0 -0.300121 -1.385208 4.621868 12 1 0 1.274286 1.137205 3.858618 13 1 0 0.859919 -1.345732 2.121406 14 1 0 0.061775 1.535561 1.458641 15 1 0 -0.927897 0.163651 -0.488271 16 1 0 0.753350 0.562498 -0.827027 17 1 0 0.334353 -1.059273 -0.236518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500756 0.000000 3 C 2.520881 1.339588 0.000000 4 C 3.897447 2.490225 1.476765 0.000000 5 C 4.913523 3.597636 2.494114 1.338678 0.000000 6 C 6.308731 4.909838 3.891682 2.508235 1.498392 7 O 6.946972 5.600318 4.732568 3.491313 2.375759 8 H 7.880113 6.505929 5.618703 4.305501 3.206279 9 H 6.972947 5.632964 4.473032 3.170645 2.137821 10 H 6.449513 4.974404 4.104710 2.628743 2.141417 11 H 4.975932 3.873197 2.742792 2.110610 1.090158 12 H 4.316286 2.848059 2.196550 1.092178 2.093262 13 H 2.740611 2.096545 1.091865 2.197503 2.851589 14 H 2.211391 1.091600 2.096086 2.709454 3.846385 15 H 1.098674 2.155836 3.243376 4.516360 5.402033 16 H 1.098954 2.158929 3.242625 4.540420 5.693415 17 H 1.095357 2.158599 2.673170 4.148180 5.028079 6 7 8 9 10 6 C 0.000000 7 O 1.428948 0.000000 8 H 1.953249 0.969477 0.000000 9 H 1.104629 2.085621 2.260425 0.000000 10 H 1.102274 2.101179 2.397303 1.776397 0.000000 11 H 2.199480 2.667407 3.520627 2.581343 3.093084 12 H 2.717525 3.781407 4.466185 3.414844 2.369908 13 H 4.307172 5.163880 6.039173 4.679540 4.705820 14 H 4.945671 5.551260 6.414369 5.797248 4.819568 15 H 6.775118 7.213001 8.165691 7.525896 6.959787 16 H 7.023737 7.758667 8.662908 7.675980 7.029444 17 H 6.496296 7.178535 8.114166 7.025377 6.772005 11 12 13 14 15 11 H 0.000000 12 H 3.069833 0.000000 13 H 2.756730 3.058525 0.000000 14 H 4.320633 2.718227 3.062375 0.000000 15 H 5.376485 4.969191 3.504988 2.579158 0.000000 16 H 5.881651 4.749414 3.513682 2.578645 1.760803 17 H 4.910469 4.741111 2.432712 3.111435 1.775442 16 17 16 H 0.000000 17 H 1.776063 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0725773 0.8160543 0.8001312 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1410338296 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.01D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.033632 0.005359 0.011639 Rot= 0.999993 -0.000907 -0.001335 -0.003305 Ang= -0.42 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) = -309.824415066 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217300 -0.000000524 0.000071280 2 6 0.005057519 0.001407097 -0.001039742 3 6 -0.002979644 -0.002392207 0.002583596 4 6 -0.002212718 0.003124286 -0.002443259 5 6 0.004488267 -0.002834702 0.000838416 6 6 -0.000305870 0.000068959 -0.000146248 7 8 0.000113330 0.000007283 0.000093685 8 1 -0.000019499 0.000011894 -0.000005365 9 1 -0.000028147 -0.000005520 -0.000073236 10 1 -0.000020667 -0.000031522 0.000021463 11 1 -0.000152843 0.000162217 -0.000070583 12 1 -0.001723400 0.000776225 -0.000144710 13 1 -0.001827434 -0.000183205 0.000170868 14 1 -0.000168469 -0.000103869 0.000099567 15 1 0.000074875 -0.000056436 -0.000057764 16 1 -0.000048834 -0.000005376 0.000104976 17 1 -0.000029167 0.000055401 -0.000002945 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057519 RMS 0.001446812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004902812 RMS 0.000913310 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 19 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00896 0.00941 0.01752 Eigenvalues --- 0.01971 0.02584 0.03041 0.03237 0.07071 Eigenvalues --- 0.07245 0.07416 0.07544 0.11777 0.12433 Eigenvalues --- 0.13534 0.14205 0.15406 0.16025 0.16110 Eigenvalues --- 0.16395 0.17038 0.17682 0.17825 0.20070 Eigenvalues --- 0.21247 0.22151 0.24477 0.32347 0.33215 Eigenvalues --- 0.33592 0.33799 0.33934 0.34214 0.34541 Eigenvalues --- 0.34715 0.34795 0.34963 0.35735 0.37503 Eigenvalues --- 0.42545 0.53760 0.60314 0.628201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.91403688D-04 EMin= 2.30084763D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04998310 RMS(Int)= 0.00134282 Iteration 2 RMS(Cart)= 0.00167258 RMS(Int)= 0.00030287 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00030287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030287 Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000410 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83602 -0.00008 0.00000 -0.00080 -0.00080 2.83522 R2 2.07619 -0.00006 0.00000 -0.00020 -0.00020 2.07599 R3 2.07672 -0.00010 0.00000 -0.00003 -0.00003 2.07669 R4 2.06992 -0.00006 0.00000 -0.00019 -0.00019 2.06973 R5 2.53145 -0.00000 0.00000 0.00158 0.00158 2.53303 R6 2.06283 -0.00005 0.00000 0.00009 0.00009 2.06292 R7 2.79068 -0.00141 0.00000 -0.00943 -0.00943 2.78125 R8 2.06333 -0.00018 0.00000 -0.00054 -0.00054 2.06278 R9 2.52974 0.00012 0.00000 0.00201 0.00201 2.53175 R10 2.06392 -0.00014 0.00000 -0.00059 -0.00059 2.06333 R11 2.83155 -0.00011 0.00000 -0.00085 -0.00085 2.83070 R12 2.06010 -0.00006 0.00000 0.00004 0.00004 2.06014 R13 2.70032 -0.00005 0.00000 0.00056 0.00056 2.70088 R14 2.08745 -0.00005 0.00000 -0.00016 -0.00016 2.08728 R15 2.08300 -0.00004 0.00000 -0.00022 -0.00022 2.08278 R16 1.83205 -0.00001 0.00000 -0.00004 -0.00004 1.83201 A1 1.93943 0.00015 0.00000 0.00019 0.00019 1.93961 A2 1.94347 -0.00012 0.00000 0.00038 0.00038 1.94385 A3 1.94687 0.00001 0.00000 0.00038 0.00038 1.94725 A4 1.85869 -0.00002 0.00000 -0.00043 -0.00043 1.85826 A5 1.88563 -0.00006 0.00000 -0.00030 -0.00030 1.88533 A6 1.88624 0.00004 0.00000 -0.00030 -0.00030 1.88594 A7 2.18222 0.00009 0.00000 0.00087 0.00087 2.18310 A8 2.02801 0.00003 0.00000 -0.00021 -0.00021 2.02780 A9 2.07289 -0.00012 0.00000 -0.00069 -0.00069 2.07220 A10 2.16831 -0.00012 0.00000 -0.00149 -0.00250 2.16581 A11 2.07328 0.00005 0.00000 -0.00319 -0.00421 2.06907 A12 2.03924 0.00017 0.00000 -0.00070 -0.00173 2.03751 A13 2.17547 -0.00014 0.00000 -0.00037 -0.00138 2.17408 A14 2.03740 0.00012 0.00000 -0.00206 -0.00307 2.03433 A15 2.06882 0.00010 0.00000 -0.00183 -0.00285 2.06597 A16 2.16742 0.00011 0.00000 0.00032 0.00032 2.16774 A17 2.10026 -0.00010 0.00000 -0.00018 -0.00018 2.10008 A18 2.01505 0.00000 0.00000 -0.00022 -0.00022 2.01483 A19 1.89328 0.00022 0.00000 0.00020 0.00020 1.89348 A20 1.91110 -0.00012 0.00000 0.00045 0.00045 1.91155 A21 1.91847 -0.00002 0.00000 0.00034 0.00034 1.91882 A22 1.92256 -0.00004 0.00000 -0.00063 -0.00063 1.92193 A23 1.94724 -0.00007 0.00000 -0.00044 -0.00044 1.94680 A24 1.87111 0.00003 0.00000 0.00009 0.00009 1.87120 A25 1.87632 0.00004 0.00000 -0.00067 -0.00067 1.87565 D1 2.11312 -0.00007 0.00000 0.00075 0.00075 2.11386 D2 -1.04070 0.00008 0.00000 -0.00202 -0.00202 -1.04272 D3 -2.10109 -0.00007 0.00000 0.00058 0.00058 -2.10051 D4 1.02828 0.00008 0.00000 -0.00218 -0.00218 1.02610 D5 0.00780 -0.00010 0.00000 0.00073 0.00073 0.00853 D6 3.13716 0.00005 0.00000 -0.00203 -0.00203 3.13514 D7 -3.09277 -0.00076 0.00000 0.04783 0.04778 -3.04500 D8 -0.02733 0.00088 0.00000 -0.03890 -0.03884 -0.06617 D9 0.06134 -0.00091 0.00000 0.05065 0.05060 0.11194 D10 3.12678 0.00074 0.00000 -0.03608 -0.03602 3.09076 D11 2.26194 0.00490 0.00000 0.00000 0.00000 2.26195 D12 -0.81976 0.00334 0.00000 0.08515 0.08510 -0.73466 D13 -0.80486 0.00329 0.00000 0.08528 0.08529 -0.71957 D14 2.39662 0.00173 0.00000 0.17043 0.17039 2.56701 D15 -3.14043 -0.00073 0.00000 0.04675 0.04673 -3.09371 D16 0.03507 -0.00088 0.00000 0.04950 0.04948 0.08454 D17 -0.05972 0.00086 0.00000 -0.03982 -0.03980 -0.09952 D18 3.11578 0.00071 0.00000 -0.03707 -0.03705 3.07873 D19 2.22128 -0.00006 0.00000 0.00095 0.00095 2.22223 D20 -1.96325 -0.00005 0.00000 0.00057 0.00057 -1.96267 D21 0.08791 -0.00010 0.00000 0.00115 0.00115 0.08907 D22 -0.95273 0.00009 0.00000 -0.00167 -0.00167 -0.95440 D23 1.14594 0.00009 0.00000 -0.00205 -0.00205 1.14389 D24 -3.08609 0.00005 0.00000 -0.00147 -0.00147 -3.08756 D25 2.96215 -0.00003 0.00000 -0.00291 -0.00291 2.95925 D26 0.87063 0.00001 0.00000 -0.00321 -0.00321 0.86743 D27 -1.20529 0.00005 0.00000 -0.00263 -0.00263 -1.20792 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.169736 0.001800 NO RMS Displacement 0.050486 0.001200 NO Predicted change in Energy=-3.128403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079626 0.009908 -0.122273 2 6 0 0.309515 0.484965 1.282175 3 6 0 0.702776 -0.289794 2.302874 4 6 0 0.809619 0.172585 3.696040 5 6 0 0.272213 -0.457293 4.749301 6 6 0 0.335701 0.051229 6.156851 7 8 0 -0.990970 0.082937 6.687579 8 1 0 -0.919561 0.251173 7.639654 9 1 0 0.971455 -0.618448 6.762957 10 1 0 0.802906 1.049294 6.175209 11 1 0 -0.223604 -1.419675 4.620953 12 1 0 1.245564 1.161731 3.850050 13 1 0 0.813231 -1.362150 2.131432 14 1 0 0.151596 1.549997 1.462364 15 1 0 -0.952420 0.206940 -0.443075 16 1 0 0.732599 0.533767 -0.834216 17 1 0 0.265173 -1.065161 -0.219131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500334 0.000000 3 C 2.521800 1.340422 0.000000 4 C 3.890870 2.484839 1.471774 0.000000 5 C 4.897713 3.593076 2.489667 1.339742 0.000000 6 C 6.284480 4.894004 3.886409 2.508968 1.497940 7 O 6.893881 5.574162 4.715224 3.492773 2.375795 8 H 7.829693 6.479415 5.604091 4.306777 3.205681 9 H 6.971124 5.629800 4.480238 3.171420 2.137690 10 H 6.423530 4.950120 4.098556 2.629628 2.141181 11 H 4.963250 3.880632 2.740128 2.111470 1.090178 12 H 4.297145 2.815702 2.189816 1.091868 2.092200 13 H 2.738596 2.094469 1.091577 2.191671 2.822181 14 H 2.210910 1.091650 2.096446 2.705470 3.853273 15 H 1.098569 2.155520 3.244481 4.498692 5.376030 16 H 1.098938 2.158818 3.243529 4.545284 5.689448 17 H 1.095255 2.158420 2.674547 4.142100 5.005484 6 7 8 9 10 6 C 0.000000 7 O 1.429243 0.000000 8 H 1.953040 0.969458 0.000000 9 H 1.104543 2.085362 2.258491 0.000000 10 H 1.102158 2.101038 2.397601 1.776294 0.000000 11 H 2.198947 2.667891 3.519751 2.580370 3.092773 12 H 2.717057 3.770604 4.458473 3.424792 2.369590 13 H 4.292980 5.109002 5.995489 4.693522 4.708217 14 H 4.931370 5.546224 6.402596 5.785379 4.783913 15 H 6.726257 7.131837 8.082917 7.503962 6.898726 16 H 7.018931 7.729899 8.638053 7.687762 7.028709 17 H 6.473365 7.113274 8.055857 7.031922 6.756305 11 12 13 14 15 11 H 0.000000 12 H 3.068616 0.000000 13 H 2.697415 3.083915 0.000000 14 H 4.351599 2.654913 3.060394 0.000000 15 H 5.368559 4.916674 3.493945 2.579409 0.000000 16 H 5.872745 4.753927 3.520805 2.577705 1.760425 17 H 4.877601 4.741143 2.431813 3.111169 1.775084 16 17 16 H 0.000000 17 H 1.775778 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6075650 0.8243105 0.8065946 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.4305398292 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.034249 -0.000578 -0.007930 Rot= 0.999994 -0.000804 0.001228 -0.003110 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) = -309.824696126 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089749 -0.000038802 -0.000043499 2 6 0.006512204 0.001920579 -0.001221822 3 6 -0.007015694 -0.004749075 0.002418916 4 6 -0.005696221 0.006426389 -0.001973143 5 6 0.005902505 -0.003551672 0.000671278 6 6 -0.000199108 0.000030317 0.000061452 7 8 0.000181243 -0.000015816 -0.000050443 8 1 -0.000044986 0.000008314 0.000016296 9 1 0.000024672 -0.000002790 0.000000736 10 1 0.000036575 0.000018542 0.000013129 11 1 0.000027212 0.000020107 -0.000052532 12 1 0.000143347 0.000020355 0.000202031 13 1 0.000117148 -0.000062719 -0.000156933 14 1 -0.000008437 -0.000024134 0.000029414 15 1 -0.000030599 0.000004087 0.000023322 16 1 -0.000022583 0.000001268 0.000044677 17 1 -0.000017027 -0.000004948 0.000017119 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015694 RMS 0.002218323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007147544 RMS 0.001231283 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 19 out of 51 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= -2.81D-04 DEPred=-3.13D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.5202D+00 7.2862D-01 Trust test= 8.98D-01 RLast= 2.43D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00930 0.01040 0.01755 Eigenvalues --- 0.01969 0.02620 0.03045 0.03240 0.07067 Eigenvalues --- 0.07242 0.07412 0.07543 0.11775 0.12415 Eigenvalues --- 0.13522 0.14197 0.15368 0.16019 0.16103 Eigenvalues --- 0.16389 0.17033 0.17681 0.17818 0.20082 Eigenvalues --- 0.21246 0.22151 0.24471 0.32347 0.33215 Eigenvalues --- 0.33592 0.33799 0.33933 0.34214 0.34542 Eigenvalues --- 0.34710 0.34793 0.34962 0.35745 0.37443 Eigenvalues --- 0.42551 0.53760 0.60329 0.628171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33795820D-06 EMin= 2.30084016D-03 Quartic linear search produced a step of -0.06289. Iteration 1 RMS(Cart)= 0.00306496 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00001782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001782 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83522 -0.00003 0.00005 -0.00003 0.00002 2.83524 R2 2.07599 0.00002 0.00001 0.00003 0.00005 2.07604 R3 2.07669 -0.00004 0.00000 -0.00012 -0.00012 2.07657 R4 2.06973 0.00000 0.00001 -0.00002 -0.00000 2.06973 R5 2.53303 0.00004 -0.00010 0.00014 0.00004 2.53307 R6 2.06292 -0.00002 -0.00001 -0.00009 -0.00009 2.06283 R7 2.78125 -0.00010 0.00059 -0.00072 -0.00012 2.78113 R8 2.06278 0.00010 0.00003 0.00022 0.00025 2.06304 R9 2.53175 -0.00022 -0.00013 -0.00018 -0.00031 2.53143 R10 2.06333 0.00010 0.00004 0.00024 0.00028 2.06361 R11 2.83070 0.00005 0.00005 0.00014 0.00020 2.83089 R12 2.06014 -0.00002 -0.00000 -0.00008 -0.00008 2.06006 R13 2.70088 -0.00014 -0.00004 -0.00050 -0.00053 2.70035 R14 2.08728 0.00002 0.00001 0.00008 0.00009 2.08737 R15 2.08278 0.00003 0.00001 0.00010 0.00012 2.08289 R16 1.83201 0.00001 0.00000 0.00001 0.00001 1.83202 A1 1.93961 -0.00004 -0.00001 -0.00019 -0.00020 1.93942 A2 1.94385 -0.00002 -0.00002 -0.00014 -0.00017 1.94368 A3 1.94725 -0.00000 -0.00002 -0.00008 -0.00010 1.94715 A4 1.85826 0.00003 0.00003 0.00015 0.00017 1.85844 A5 1.88533 0.00001 0.00002 0.00001 0.00003 1.88536 A6 1.88594 0.00003 0.00002 0.00028 0.00030 1.88624 A7 2.18310 -0.00006 -0.00005 -0.00038 -0.00044 2.18266 A8 2.02780 0.00006 0.00001 0.00031 0.00033 2.02812 A9 2.07220 -0.00000 0.00004 0.00008 0.00012 2.07232 A10 2.16581 0.00013 0.00016 -0.00003 0.00019 2.16600 A11 2.06907 0.00036 0.00026 -0.00101 -0.00069 2.06838 A12 2.03751 0.00000 0.00011 0.00111 0.00128 2.03879 A13 2.17408 0.00011 0.00009 -0.00021 -0.00006 2.17402 A14 2.03433 0.00007 0.00019 0.00130 0.00155 2.03588 A15 2.06597 0.00026 0.00018 -0.00109 -0.00085 2.06511 A16 2.16774 0.00003 -0.00002 0.00022 0.00020 2.16795 A17 2.10008 -0.00007 0.00001 -0.00045 -0.00043 2.09964 A18 2.01483 0.00004 0.00001 0.00025 0.00026 2.01510 A19 1.89348 -0.00003 -0.00001 0.00003 0.00002 1.89351 A20 1.91155 -0.00000 -0.00003 -0.00020 -0.00023 1.91132 A21 1.91882 0.00001 -0.00002 0.00000 -0.00002 1.91880 A22 1.92193 0.00002 0.00004 0.00023 0.00027 1.92220 A23 1.94680 0.00002 0.00003 0.00016 0.00019 1.94699 A24 1.87120 -0.00002 -0.00001 -0.00024 -0.00024 1.87096 A25 1.87565 0.00009 0.00004 0.00051 0.00056 1.87621 D1 2.11386 -0.00001 -0.00005 -0.00087 -0.00092 2.11294 D2 -1.04272 -0.00000 0.00013 0.00005 0.00017 -1.04255 D3 -2.10051 -0.00001 -0.00004 -0.00091 -0.00094 -2.10145 D4 1.02610 -0.00000 0.00014 0.00001 0.00015 1.02625 D5 0.00853 0.00001 -0.00005 -0.00071 -0.00075 0.00778 D6 3.13514 0.00002 0.00013 0.00022 0.00034 3.13548 D7 -3.04500 -0.00182 -0.00300 0.00021 -0.00279 -3.04779 D8 -0.06617 0.00182 0.00244 0.00085 0.00329 -0.06288 D9 0.11194 -0.00183 -0.00318 -0.00074 -0.00392 0.10802 D10 3.09076 0.00181 0.00227 -0.00009 0.00217 3.09293 D11 2.26195 0.00715 -0.00000 0.00000 -0.00000 2.26195 D12 -0.73466 0.00355 -0.00535 0.00013 -0.00522 -0.73988 D13 -0.71957 0.00353 -0.00536 -0.00046 -0.00582 -0.72539 D14 2.56701 -0.00007 -0.01072 -0.00032 -0.01104 2.55597 D15 -3.09371 -0.00181 -0.00294 0.00109 -0.00185 -3.09555 D16 0.08454 -0.00181 -0.00311 0.00011 -0.00300 0.08154 D17 -0.09952 0.00184 0.00250 0.00114 0.00364 -0.09588 D18 3.07873 0.00183 0.00233 0.00016 0.00249 3.08121 D19 2.22223 -0.00000 -0.00006 -0.00116 -0.00122 2.22101 D20 -1.96267 0.00000 -0.00004 -0.00098 -0.00101 -1.96368 D21 0.08907 -0.00001 -0.00007 -0.00138 -0.00145 0.08761 D22 -0.95440 0.00001 0.00011 -0.00024 -0.00013 -0.95453 D23 1.14389 0.00001 0.00013 -0.00006 0.00007 1.14396 D24 -3.08756 -0.00001 0.00009 -0.00046 -0.00037 -3.08793 D25 2.95925 -0.00000 0.00018 0.00045 0.00063 2.95988 D26 0.86743 0.00001 0.00020 0.00053 0.00073 0.86816 D27 -1.20792 0.00001 0.00017 0.00057 0.00074 -1.20718 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011073 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-2.055757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080645 0.009548 -0.122812 2 6 0 0.307265 0.484991 1.282051 3 6 0 0.700682 -0.289455 2.302954 4 6 0 0.807777 0.173081 3.695979 5 6 0 0.270593 -0.456638 4.749239 6 6 0 0.336099 0.050648 6.157254 7 8 0 -0.989949 0.085355 6.688595 8 1 0 -0.918171 0.253217 7.640714 9 1 0 0.970670 -0.621192 6.762288 10 1 0 0.806126 1.047446 6.176166 11 1 0 -0.227581 -1.417653 4.620124 12 1 0 1.248245 1.160097 3.851818 13 1 0 0.816515 -1.361070 2.129579 14 1 0 0.145736 1.549360 1.462653 15 1 0 -0.951665 0.203539 -0.444700 16 1 0 0.732913 0.535683 -0.833623 17 1 0 0.269516 -1.064952 -0.219535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500347 0.000000 3 C 2.521545 1.340443 0.000000 4 C 3.890839 2.484925 1.471709 0.000000 5 C 4.897988 3.592966 2.489424 1.339578 0.000000 6 C 6.285394 4.894599 3.886414 2.509053 1.498044 7 O 6.895447 5.574334 4.715142 3.492172 2.375673 8 H 7.831306 6.479816 5.604182 4.306536 3.205883 9 H 6.970981 5.629986 4.479799 3.171695 2.137651 10 H 6.425004 4.951523 4.098804 2.629799 2.141304 11 H 4.962594 3.879284 2.739302 2.111029 1.090137 12 H 4.299387 2.818672 2.190891 1.092015 2.091649 13 H 2.737401 2.094178 1.091711 2.192556 2.824650 14 H 2.211098 1.091600 2.096500 2.705585 3.852436 15 H 1.098594 2.155409 3.243902 4.499088 5.376500 16 H 1.098874 2.158662 3.243457 4.544709 5.689182 17 H 1.095253 2.158358 2.673996 4.141703 5.005873 6 7 8 9 10 6 C 0.000000 7 O 1.428962 0.000000 8 H 1.953173 0.969464 0.000000 9 H 1.104588 2.085345 2.259191 0.000000 10 H 1.102220 2.100974 2.397687 1.776223 0.000000 11 H 2.199185 2.668110 3.520325 2.580508 3.092981 12 H 2.716233 3.769866 4.457749 3.423576 2.368703 13 H 4.294870 5.112737 5.998972 4.693950 4.709131 14 H 4.931699 5.544688 6.401588 5.786012 4.785941 15 H 6.728114 7.134377 8.085637 7.504414 6.902020 16 H 7.018909 7.730124 8.638302 7.687181 7.028826 17 H 6.473982 7.115597 8.058021 7.030960 6.756861 11 12 13 14 15 11 H 0.000000 12 H 3.068085 0.000000 13 H 2.701138 3.083630 0.000000 14 H 4.348810 2.659917 3.060284 0.000000 15 H 5.367029 4.920841 3.493047 2.579442 0.000000 16 H 5.872088 4.754873 3.519265 2.577829 1.760507 17 H 4.877889 4.741800 2.430069 3.111223 1.775120 16 17 16 H 0.000000 17 H 1.775915 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6268616 0.8241011 0.8064489 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.4320270562 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.001759 0.000077 0.000245 Rot= 1.000000 0.000057 -0.000065 0.000223 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) = -309.824698162 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029076 0.000009472 0.000003320 2 6 0.006391215 0.001799433 -0.001121356 3 6 -0.006701496 -0.004591438 0.002058905 4 6 -0.005389428 0.006354078 -0.001726634 5 6 0.005700750 -0.003561330 0.000754071 6 6 -0.000017539 -0.000003650 0.000008495 7 8 0.000027571 -0.000014096 -0.000014678 8 1 -0.000002459 0.000004408 -0.000000443 9 1 0.000000064 0.000003533 0.000006248 10 1 0.000010405 0.000001536 -0.000001041 11 1 -0.000006966 -0.000004168 -0.000005548 12 1 -0.000003506 0.000004982 0.000015301 13 1 -0.000007216 -0.000000761 0.000003819 14 1 -0.000003420 0.000001666 0.000015866 15 1 -0.000010403 -0.000002312 -0.000000823 16 1 -0.000009736 -0.000002387 0.000002487 17 1 -0.000006912 0.000001035 0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701496 RMS 0.002140775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007019337 RMS 0.001207399 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 19 out of 51 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= -2.04D-06 DEPred=-2.06D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.5202D+00 4.9252D-02 Trust test= 9.90D-01 RLast= 1.64D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00925 0.01100 0.01754 Eigenvalues --- 0.01970 0.02626 0.03045 0.03259 0.07069 Eigenvalues --- 0.07244 0.07398 0.07543 0.11792 0.12314 Eigenvalues --- 0.13560 0.14133 0.15190 0.15888 0.16107 Eigenvalues --- 0.16288 0.17018 0.17645 0.17684 0.20061 Eigenvalues --- 0.21267 0.22141 0.24476 0.32343 0.33202 Eigenvalues --- 0.33577 0.33800 0.33903 0.34215 0.34549 Eigenvalues --- 0.34722 0.34775 0.34961 0.35762 0.37386 Eigenvalues --- 0.42448 0.53760 0.59991 0.627911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.28095478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00509 -0.00509 Iteration 1 RMS(Cart)= 0.00011376 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83524 -0.00001 0.00000 -0.00002 -0.00002 2.83522 R2 2.07604 0.00001 0.00000 0.00003 0.00003 2.07607 R3 2.07657 -0.00001 -0.00000 -0.00002 -0.00003 2.07655 R4 2.06973 -0.00000 -0.00000 -0.00001 -0.00001 2.06972 R5 2.53307 0.00000 0.00000 0.00002 0.00002 2.53309 R6 2.06283 0.00000 -0.00000 0.00001 0.00001 2.06284 R7 2.78113 -0.00001 -0.00000 -0.00003 -0.00003 2.78110 R8 2.06304 -0.00000 0.00000 -0.00001 -0.00001 2.06303 R9 2.53143 -0.00002 -0.00000 -0.00003 -0.00004 2.53140 R10 2.06361 0.00001 0.00000 0.00001 0.00001 2.06363 R11 2.83089 -0.00000 0.00000 -0.00000 -0.00000 2.83089 R12 2.06006 0.00001 -0.00000 0.00002 0.00002 2.06008 R13 2.70035 -0.00003 -0.00000 -0.00007 -0.00007 2.70027 R14 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 R15 2.08289 0.00001 0.00000 0.00002 0.00002 2.08291 R16 1.83202 -0.00000 0.00000 0.00000 0.00000 1.83202 A1 1.93942 -0.00000 -0.00000 -0.00003 -0.00003 1.93939 A2 1.94368 0.00001 -0.00000 0.00006 0.00006 1.94374 A3 1.94715 -0.00000 -0.00000 -0.00002 -0.00002 1.94713 A4 1.85844 -0.00000 0.00000 -0.00000 -0.00000 1.85843 A5 1.88536 -0.00000 0.00000 -0.00005 -0.00005 1.88531 A6 1.88624 0.00000 0.00000 0.00005 0.00005 1.88629 A7 2.18266 0.00001 -0.00000 0.00006 0.00005 2.18271 A8 2.02812 0.00001 0.00000 0.00006 0.00006 2.02818 A9 2.07232 -0.00002 0.00000 -0.00011 -0.00011 2.07221 A10 2.16600 0.00013 0.00000 -0.00006 -0.00006 2.16594 A11 2.06838 0.00045 -0.00000 0.00005 0.00005 2.06843 A12 2.03879 -0.00013 0.00001 -0.00001 -0.00000 2.03879 A13 2.17402 0.00014 -0.00000 0.00006 0.00006 2.17408 A14 2.03588 -0.00011 0.00001 0.00008 0.00009 2.03596 A15 2.06511 0.00038 -0.00000 -0.00012 -0.00013 2.06498 A16 2.16795 0.00000 0.00000 0.00002 0.00002 2.16796 A17 2.09964 -0.00001 -0.00000 -0.00001 -0.00001 2.09963 A18 2.01510 0.00000 0.00000 -0.00001 -0.00000 2.01509 A19 1.89351 -0.00002 0.00000 -0.00008 -0.00008 1.89342 A20 1.91132 0.00001 -0.00000 0.00006 0.00006 1.91139 A21 1.91880 -0.00000 -0.00000 -0.00002 -0.00002 1.91877 A22 1.92220 -0.00000 0.00000 -0.00001 -0.00001 1.92218 A23 1.94699 0.00001 0.00000 0.00009 0.00009 1.94708 A24 1.87096 -0.00001 -0.00000 -0.00004 -0.00004 1.87092 A25 1.87621 0.00001 0.00000 0.00006 0.00006 1.87627 D1 2.11294 -0.00000 -0.00000 -0.00005 -0.00005 2.11289 D2 -1.04255 -0.00000 0.00000 0.00008 0.00008 -1.04246 D3 -2.10145 -0.00000 -0.00000 -0.00004 -0.00004 -2.10149 D4 1.02625 -0.00000 0.00000 0.00010 0.00010 1.02635 D5 0.00778 0.00000 -0.00000 0.00005 0.00005 0.00783 D6 3.13548 0.00001 0.00000 0.00018 0.00018 3.13566 D7 -3.04779 -0.00175 -0.00001 0.00008 0.00007 -3.04772 D8 -0.06288 0.00174 0.00002 -0.00004 -0.00003 -0.06291 D9 0.10802 -0.00175 -0.00002 -0.00006 -0.00008 0.10794 D10 3.09293 0.00174 0.00001 -0.00018 -0.00017 3.09276 D11 2.26195 0.00702 -0.00000 0.00000 0.00000 2.26195 D12 -0.73988 0.00353 -0.00003 -0.00010 -0.00013 -0.74001 D13 -0.72539 0.00353 -0.00003 0.00012 0.00009 -0.72530 D14 2.55597 0.00004 -0.00006 0.00002 -0.00004 2.55593 D15 -3.09555 -0.00176 -0.00001 -0.00024 -0.00024 -3.09580 D16 0.08154 -0.00176 -0.00002 -0.00019 -0.00021 0.08134 D17 -0.09588 0.00175 0.00002 -0.00011 -0.00010 -0.09598 D18 3.08121 0.00175 0.00001 -0.00007 -0.00006 3.08115 D19 2.22101 0.00000 -0.00001 0.00021 0.00020 2.22121 D20 -1.96368 -0.00000 -0.00001 0.00018 0.00017 -1.96351 D21 0.08761 -0.00000 -0.00001 0.00016 0.00015 0.08776 D22 -0.95453 0.00000 -0.00000 0.00016 0.00016 -0.95437 D23 1.14396 -0.00000 0.00000 0.00014 0.00014 1.14410 D24 -3.08793 -0.00000 -0.00000 0.00012 0.00011 -3.08781 D25 2.95988 0.00001 0.00000 0.00039 0.00039 2.96027 D26 0.86816 0.00000 0.00000 0.00037 0.00037 0.86853 D27 -1.20718 0.00000 0.00000 0.00036 0.00037 -1.20681 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.597543D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3404 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4717 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3396 -DE/DX = 0.0 ! ! R10 R(4,12) 1.092 -DE/DX = 0.0 ! ! R11 R(5,6) 1.498 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1204 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3648 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5633 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4806 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0231 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0572 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2029 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7353 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.1025 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.5096 -DE/DX = 0.0005 ! ! A12 A(4,3,13) 116.8142 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.5624 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.6472 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.3223 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 124.2142 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.3007 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4566 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4898 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.5108 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9389 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1337 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5541 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1979 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4987 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0625 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.7335 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.4042 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.7998 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.4458 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.6498 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -174.6254 -DE/DX = -0.0017 ! ! D8 D(1,2,3,13) -3.6029 -DE/DX = 0.0017 ! ! D9 D(14,2,3,4) 6.1891 -DE/DX = -0.0018 ! ! D10 D(14,2,3,13) 177.2117 -DE/DX = 0.0017 ! ! D11 D(2,3,4,5) 129.6001 -DE/DX = 0.007 ! ! D12 D(2,3,4,12) -42.392 -DE/DX = 0.0035 ! ! D13 D(13,3,4,5) -41.5618 -DE/DX = 0.0035 ! ! D14 D(13,3,4,12) 146.4462 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.3621 -DE/DX = -0.0018 ! ! D16 D(3,4,5,11) 4.6721 -DE/DX = -0.0018 ! ! D17 D(12,4,5,6) -5.4936 -DE/DX = 0.0017 ! ! D18 D(12,4,5,11) 176.5406 -DE/DX = 0.0017 ! ! D19 D(4,5,6,7) 127.2543 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.5108 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0199 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.6908 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.544 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.9252 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5884 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.7418 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02926501 RMS(Int)= 0.01081564 Iteration 2 RMS(Cart)= 0.00052932 RMS(Int)= 0.01081193 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.01081193 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01081193 Iteration 1 RMS(Cart)= 0.01468658 RMS(Int)= 0.00544836 Iteration 2 RMS(Cart)= 0.00738968 RMS(Int)= 0.00609195 Iteration 3 RMS(Cart)= 0.00372321 RMS(Int)= 0.00681769 Iteration 4 RMS(Cart)= 0.00187717 RMS(Int)= 0.00725510 Iteration 5 RMS(Cart)= 0.00094675 RMS(Int)= 0.00749035 Iteration 6 RMS(Cart)= 0.00047758 RMS(Int)= 0.00761236 Iteration 7 RMS(Cart)= 0.00024093 RMS(Int)= 0.00767471 Iteration 8 RMS(Cart)= 0.00012155 RMS(Int)= 0.00770636 Iteration 9 RMS(Cart)= 0.00006132 RMS(Int)= 0.00772238 Iteration 10 RMS(Cart)= 0.00003094 RMS(Int)= 0.00773048 Iteration 11 RMS(Cart)= 0.00001561 RMS(Int)= 0.00773456 Iteration 12 RMS(Cart)= 0.00000788 RMS(Int)= 0.00773663 Iteration 13 RMS(Cart)= 0.00000397 RMS(Int)= 0.00773767 Iteration 14 RMS(Cart)= 0.00000200 RMS(Int)= 0.00773819 Iteration 15 RMS(Cart)= 0.00000101 RMS(Int)= 0.00773846 Iteration 16 RMS(Cart)= 0.00000051 RMS(Int)= 0.00773859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113736 0.007489 -0.146041 2 6 0 0.301941 0.490339 1.261997 3 6 0 0.624163 -0.286541 2.305985 4 6 0 0.730622 0.193642 3.693068 5 6 0 0.249767 -0.454031 4.762661 6 6 0 0.348387 0.052729 6.168966 7 8 0 -0.958999 0.045470 6.745907 8 1 0 -0.859616 0.214247 7.695414 9 1 0 1.024027 -0.600158 6.749986 10 1 0 0.787883 1.063589 6.174198 11 1 0 -0.222871 -1.429764 4.648322 12 1 0 1.173976 1.181441 3.835269 13 1 0 0.736438 -1.361009 2.148628 14 1 0 0.174106 1.562151 1.425115 15 1 0 -0.896808 0.236740 -0.511400 16 1 0 0.813705 0.500204 -0.835311 17 1 0 0.264961 -1.074533 -0.224019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500380 0.000000 3 C 2.521790 1.340627 0.000000 4 C 3.892809 2.486343 1.471703 0.000000 5 C 4.932227 3.626183 2.490679 1.339676 0.000000 6 C 6.319527 4.926662 3.887644 2.509189 1.498074 7 O 6.975038 5.644567 4.725414 3.492363 2.375685 8 H 7.904339 6.543263 5.612337 4.306745 3.205989 9 H 6.982339 5.641685 4.472962 3.171900 2.137824 10 H 6.443233 4.969353 4.100332 2.629847 2.141303 11 H 5.016465 3.928030 2.740614 2.111186 1.090190 12 H 4.284052 2.803532 2.189972 1.092031 2.094991 13 H 2.743365 2.098188 1.091718 2.191408 2.809382 14 H 2.211142 1.091663 2.096699 2.706684 3.899991 15 H 1.098745 2.155516 3.244200 4.508651 5.441279 16 H 1.099008 2.158866 3.243862 4.539505 5.706653 17 H 1.095318 2.158342 2.674113 4.143511 5.025160 6 7 8 9 10 6 C 0.000000 7 O 1.429046 0.000000 8 H 1.953305 0.969498 0.000000 9 H 1.104688 2.085485 2.259469 0.000000 10 H 1.102280 2.101194 2.397860 1.776331 0.000000 11 H 2.199200 2.667970 3.520367 2.580696 3.093013 12 H 2.720612 3.783097 4.468968 3.419379 2.373509 13 H 4.279294 5.097810 5.982947 4.672697 4.699632 14 H 4.981250 5.647572 6.496312 5.809664 4.814465 15 H 6.797916 7.260093 8.206929 7.557627 6.943996 16 H 7.033964 7.798983 8.697991 7.667579 7.032161 17 H 6.492144 7.164660 8.102040 7.031213 6.766254 11 12 13 14 15 11 H 0.000000 12 H 3.070933 0.000000 13 H 2.678333 3.082248 0.000000 14 H 4.415677 2.636953 3.063422 0.000000 15 H 5.463896 4.906540 3.506571 2.579469 0.000000 16 H 5.905040 4.733730 3.517667 2.578050 1.760734 17 H 4.909570 4.732182 2.435942 3.111270 1.775311 16 17 16 H 0.000000 17 H 1.776118 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.4207182 0.8093830 0.7971526 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0828672929 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.89D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.034788 0.004652 0.011855 Rot= 0.999993 -0.000844 -0.001407 -0.003466 Ang= -0.44 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) = -309.826268230 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174430 0.000019399 0.000068059 2 6 0.005591368 0.001127098 -0.000995749 3 6 -0.003653446 -0.002402706 0.002795722 4 6 -0.002793021 0.003384729 -0.002636325 5 6 0.005049621 -0.002799029 0.000800801 6 6 -0.000241959 0.000032180 -0.000147274 7 8 0.000082614 0.000013025 0.000087919 8 1 -0.000012967 0.000011895 -0.000007439 9 1 -0.000031552 -0.000002462 -0.000071275 10 1 -0.000025372 -0.000034331 0.000024687 11 1 -0.000184532 0.000176464 -0.000090602 12 1 -0.001669227 0.000608807 -0.000028892 13 1 -0.001737717 -0.000018700 0.000040785 14 1 -0.000202907 -0.000109119 0.000118989 15 1 0.000076023 -0.000057263 -0.000046112 16 1 -0.000051908 -0.000004793 0.000097209 17 1 -0.000020587 0.000054805 -0.000010504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591368 RMS 0.001578851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382846 RMS 0.000986607 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 20 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00925 0.01103 0.01753 Eigenvalues --- 0.01968 0.02600 0.03042 0.03258 0.07070 Eigenvalues --- 0.07244 0.07399 0.07543 0.11794 0.12333 Eigenvalues --- 0.13571 0.14141 0.15225 0.15891 0.16110 Eigenvalues --- 0.16292 0.17019 0.17645 0.17689 0.20053 Eigenvalues --- 0.21270 0.22140 0.24476 0.32343 0.33202 Eigenvalues --- 0.33578 0.33800 0.33903 0.34215 0.34549 Eigenvalues --- 0.34722 0.34775 0.34961 0.35762 0.37385 Eigenvalues --- 0.42448 0.53760 0.59990 0.627911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.21117342D-04 EMin= 2.30269858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03914673 RMS(Int)= 0.00080518 Iteration 2 RMS(Cart)= 0.00100018 RMS(Int)= 0.00018000 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00018000 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83531 -0.00008 0.00000 -0.00054 -0.00054 2.83476 R2 2.07633 -0.00007 0.00000 -0.00035 -0.00035 2.07598 R3 2.07682 -0.00010 0.00000 -0.00002 -0.00002 2.07681 R4 2.06985 -0.00006 0.00000 -0.00013 -0.00013 2.06972 R5 2.53342 -0.00006 0.00000 0.00119 0.00119 2.53461 R6 2.06294 -0.00007 0.00000 -0.00019 -0.00019 2.06275 R7 2.78111 -0.00148 0.00000 -0.00837 -0.00837 2.77274 R8 2.06305 -0.00017 0.00000 -0.00013 -0.00013 2.06292 R9 2.53162 0.00007 0.00000 0.00154 0.00154 2.53316 R10 2.06364 -0.00013 0.00000 -0.00032 -0.00032 2.06332 R11 2.83095 -0.00012 0.00000 -0.00058 -0.00058 2.83037 R12 2.06016 -0.00007 0.00000 -0.00031 -0.00031 2.05985 R13 2.70051 -0.00003 0.00000 0.00037 0.00037 2.70088 R14 2.08756 -0.00006 0.00000 -0.00009 -0.00009 2.08747 R15 2.08301 -0.00004 0.00000 -0.00021 -0.00021 2.08279 R16 1.83209 -0.00001 0.00000 -0.00003 -0.00003 1.83206 A1 1.93936 0.00013 0.00000 0.00030 0.00030 1.93967 A2 1.94379 -0.00010 0.00000 -0.00039 -0.00039 1.94340 A3 1.94701 0.00002 0.00000 0.00035 0.00035 1.94736 A4 1.85844 -0.00002 0.00000 -0.00016 -0.00016 1.85827 A5 1.88538 -0.00006 0.00000 0.00020 0.00020 1.88558 A6 1.88631 0.00003 0.00000 -0.00031 -0.00031 1.88599 A7 2.18274 0.00009 0.00000 -0.00007 -0.00007 2.18268 A8 2.02807 0.00005 0.00000 -0.00023 -0.00023 2.02784 A9 2.07229 -0.00013 0.00000 0.00028 0.00028 2.07258 A10 2.16792 -0.00016 0.00000 -0.00140 -0.00197 2.16595 A11 2.07466 0.00005 0.00000 -0.00352 -0.00409 2.07056 A12 2.03704 0.00026 0.00000 -0.00004 -0.00062 2.03642 A13 2.17583 -0.00020 0.00000 -0.00180 -0.00243 2.17339 A14 2.03447 0.00021 0.00000 -0.00142 -0.00206 2.03241 A15 2.07039 0.00011 0.00000 -0.00112 -0.00176 2.06863 A16 2.16798 0.00011 0.00000 0.00050 0.00050 2.16848 A17 2.09968 -0.00013 0.00000 -0.00081 -0.00081 2.09888 A18 2.01502 0.00002 0.00000 0.00032 0.00032 2.01534 A19 1.89341 0.00019 0.00000 0.00098 0.00098 1.89439 A20 1.91142 -0.00011 0.00000 -0.00049 -0.00049 1.91093 A21 1.91869 -0.00001 0.00000 0.00048 0.00048 1.91917 A22 1.92218 -0.00004 0.00000 -0.00013 -0.00013 1.92205 A23 1.94713 -0.00007 0.00000 -0.00090 -0.00090 1.94623 A24 1.87092 0.00003 0.00000 0.00005 0.00005 1.87097 A25 1.87626 0.00002 0.00000 -0.00044 -0.00044 1.87582 D1 2.11289 -0.00006 0.00000 0.00009 0.00009 2.11298 D2 -1.04246 0.00007 0.00000 -0.00104 -0.00104 -1.04350 D3 -2.10147 -0.00007 0.00000 -0.00017 -0.00017 -2.10164 D4 1.02637 0.00007 0.00000 -0.00130 -0.00130 1.02507 D5 0.00783 -0.00009 0.00000 -0.00061 -0.00061 0.00722 D6 3.13566 0.00004 0.00000 -0.00173 -0.00173 3.13393 D7 -3.07917 -0.00096 0.00000 0.03566 0.03562 -3.04356 D8 -0.03143 0.00100 0.00000 -0.02931 -0.02926 -0.06069 D9 0.07649 -0.00110 0.00000 0.03682 0.03677 0.11327 D10 3.12424 0.00086 0.00000 -0.02815 -0.02810 3.09613 D11 2.38761 0.00538 0.00000 0.00000 0.00000 2.38761 D12 -0.67670 0.00352 0.00000 0.06709 0.06705 -0.60964 D13 -0.66198 0.00346 0.00000 0.06386 0.06389 -0.59809 D14 2.55690 0.00160 0.00000 0.13095 0.13094 2.68784 D15 -3.12730 -0.00091 0.00000 0.03916 0.03915 -3.08815 D16 0.04984 -0.00106 0.00000 0.03865 0.03863 0.08847 D17 -0.06446 0.00099 0.00000 -0.02922 -0.02920 -0.09366 D18 3.11267 0.00084 0.00000 -0.02973 -0.02971 3.08296 D19 2.22121 -0.00006 0.00000 -0.00138 -0.00138 2.21984 D20 -1.96349 -0.00005 0.00000 -0.00124 -0.00124 -1.96473 D21 0.08776 -0.00009 0.00000 -0.00119 -0.00119 0.08658 D22 -0.95436 0.00009 0.00000 -0.00091 -0.00091 -0.95527 D23 1.14411 0.00009 0.00000 -0.00077 -0.00077 1.14335 D24 -3.08781 0.00005 0.00000 -0.00072 -0.00072 -3.08853 D25 2.96026 -0.00003 0.00000 -0.00363 -0.00363 2.95663 D26 0.86849 0.00001 0.00000 -0.00356 -0.00356 0.86493 D27 -1.20689 0.00004 0.00000 -0.00296 -0.00296 -1.20985 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.130895 0.001800 NO RMS Displacement 0.039423 0.001200 NO Predicted change in Energy=-2.182401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095687 0.009805 -0.133018 2 6 0 0.332141 0.492839 1.267356 3 6 0 0.654061 -0.289522 2.308148 4 6 0 0.765276 0.186446 3.691613 5 6 0 0.282956 -0.463922 4.759933 6 6 0 0.342003 0.058699 6.162319 7 8 0 -0.974968 0.023016 6.716441 8 1 0 -0.896088 0.200379 7.666293 9 1 0 1.023751 -0.570689 6.761752 10 1 0 0.754403 1.080798 6.165896 11 1 0 -0.160804 -1.453055 4.646590 12 1 0 1.152884 1.198009 3.828200 13 1 0 0.700135 -1.369562 2.156202 14 1 0 0.243372 1.568986 1.427152 15 1 0 -0.915090 0.269406 -0.476197 16 1 0 0.794655 0.477056 -0.840775 17 1 0 0.211043 -1.076685 -0.209161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500093 0.000000 3 C 2.522038 1.341257 0.000000 4 C 3.886818 2.481634 1.467273 0.000000 5 C 4.919396 3.621589 2.485836 1.340492 0.000000 6 C 6.300345 4.914188 3.882431 2.509954 1.497767 7 O 6.932646 5.623327 4.710039 3.493529 2.376427 8 H 7.864426 6.522306 5.599346 4.307947 3.205990 9 H 6.981127 5.638954 4.477757 3.172667 2.137161 10 H 6.423181 4.951737 4.095126 2.630981 2.141297 11 H 5.005038 3.930486 2.736078 2.111295 1.090025 12 H 4.268577 2.780074 2.184522 1.091860 2.094497 13 H 2.740172 2.096188 1.091648 2.186982 2.788124 14 H 2.210654 1.091562 2.097349 2.703994 3.904063 15 H 1.098560 2.155338 3.244567 4.494570 5.421268 16 H 1.098999 2.158328 3.243937 4.541790 5.702210 17 H 1.095246 2.158279 2.674460 4.137477 5.007249 6 7 8 9 10 6 C 0.000000 7 O 1.429244 0.000000 8 H 1.953172 0.969483 0.000000 9 H 1.104639 2.085525 2.257991 0.000000 10 H 1.102167 2.100650 2.398010 1.776232 0.000000 11 H 2.199011 2.669444 3.520382 2.579854 3.092944 12 H 2.720968 3.774957 4.463688 3.427929 2.374309 13 H 4.268157 5.053813 5.947583 4.685511 4.699452 14 H 4.971167 5.643665 6.488323 5.800444 4.791155 15 H 6.759777 7.197107 8.142805 7.540078 6.896591 16 H 7.030167 7.774911 8.677866 7.677803 7.032749 17 H 6.473177 7.111957 8.054776 7.036345 6.752135 11 12 13 14 15 11 H 0.000000 12 H 3.069801 0.000000 13 H 2.636327 3.097254 0.000000 14 H 4.434058 2.594199 3.061897 0.000000 15 H 5.456993 4.864840 3.496383 2.579474 0.000000 16 H 5.894863 4.737872 3.521477 2.576765 1.760472 17 H 4.884491 4.728804 2.433091 3.110971 1.775231 16 17 16 H 0.000000 17 H 1.775851 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0310887 0.8160454 0.8022667 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.3283237061 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.026954 -0.000998 -0.006154 Rot= 0.999997 -0.000566 0.000935 -0.002338 Ang= -0.30 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) = -309.826475146 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166836 0.000046826 0.000000490 2 6 0.006505680 0.001218559 -0.001215631 3 6 -0.006630982 -0.003781621 0.002138036 4 6 -0.005768249 0.005558110 -0.001860906 5 6 0.005913576 -0.002967264 0.000743813 6 6 0.000016489 -0.000032870 0.000065324 7 8 0.000111248 -0.000087879 -0.000102433 8 1 -0.000011750 0.000009908 -0.000005362 9 1 -0.000025522 0.000027918 0.000056341 10 1 0.000056687 -0.000000863 -0.000026088 11 1 -0.000084653 -0.000031286 -0.000033540 12 1 -0.000010670 -0.000001937 0.000218674 13 1 -0.000040051 0.000045215 -0.000089172 14 1 -0.000044854 0.000008503 0.000119315 15 1 -0.000057202 -0.000011062 -0.000021765 16 1 -0.000054076 -0.000017040 0.000006808 17 1 -0.000042505 0.000016782 0.000006097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006630982 RMS 0.002078151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006972023 RMS 0.001202282 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 20 out of 51 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= -2.07D-04 DEPred=-2.18D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.5202D+00 5.6054D-01 Trust test= 9.48D-01 RLast= 1.87D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00926 0.01188 0.01756 Eigenvalues --- 0.01965 0.02631 0.03045 0.03245 0.07071 Eigenvalues --- 0.07244 0.07396 0.07541 0.11799 0.12310 Eigenvalues --- 0.13582 0.14133 0.15181 0.15882 0.16106 Eigenvalues --- 0.16283 0.17016 0.17645 0.17688 0.20075 Eigenvalues --- 0.21257 0.22143 0.24496 0.32343 0.33202 Eigenvalues --- 0.33577 0.33801 0.33901 0.34213 0.34546 Eigenvalues --- 0.34726 0.34774 0.34970 0.35752 0.37317 Eigenvalues --- 0.42466 0.53760 0.59996 0.627891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.60890676D-06 EMin= 2.30351826D-03 Quartic linear search produced a step of -0.03145. Iteration 1 RMS(Cart)= 0.00230526 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83476 -0.00001 0.00002 0.00001 0.00003 2.83479 R2 2.07598 0.00006 0.00001 0.00014 0.00016 2.07613 R3 2.07681 -0.00005 0.00000 -0.00015 -0.00015 2.07666 R4 2.06972 -0.00002 0.00000 -0.00007 -0.00007 2.06965 R5 2.53461 0.00004 -0.00004 0.00015 0.00011 2.53472 R6 2.06275 0.00003 0.00001 0.00008 0.00009 2.06284 R7 2.77274 -0.00007 0.00026 -0.00048 -0.00022 2.77252 R8 2.06292 -0.00003 0.00000 -0.00010 -0.00010 2.06282 R9 2.53316 -0.00010 -0.00005 -0.00014 -0.00019 2.53298 R10 2.06332 0.00002 0.00001 0.00006 0.00007 2.06339 R11 2.83037 -0.00004 0.00002 -0.00001 0.00001 2.83038 R12 2.05985 0.00007 0.00001 0.00019 0.00020 2.06005 R13 2.70088 -0.00013 -0.00001 -0.00041 -0.00042 2.70046 R14 2.08747 -0.00000 0.00000 0.00001 0.00001 2.08747 R15 2.08279 0.00002 0.00001 0.00009 0.00010 2.08289 R16 1.83206 -0.00000 0.00000 -0.00000 -0.00000 1.83206 A1 1.93967 0.00000 -0.00001 -0.00003 -0.00004 1.93963 A2 1.94340 0.00005 0.00001 0.00033 0.00034 1.94373 A3 1.94736 -0.00001 -0.00001 -0.00011 -0.00012 1.94724 A4 1.85827 -0.00002 0.00001 -0.00007 -0.00006 1.85821 A5 1.88558 -0.00003 -0.00001 -0.00033 -0.00034 1.88524 A6 1.88599 0.00001 0.00001 0.00020 0.00021 1.88620 A7 2.18268 0.00011 0.00000 0.00042 0.00042 2.18310 A8 2.02784 0.00005 0.00001 0.00036 0.00037 2.02821 A9 2.07258 -0.00016 -0.00001 -0.00076 -0.00077 2.07180 A10 2.16595 0.00013 0.00006 0.00014 0.00022 2.16617 A11 2.07056 0.00035 0.00013 -0.00083 -0.00068 2.06988 A12 2.03642 -0.00002 0.00002 0.00053 0.00057 2.03699 A13 2.17339 0.00026 0.00008 0.00085 0.00094 2.17433 A14 2.03241 0.00004 0.00006 0.00123 0.00132 2.03373 A15 2.06863 0.00012 0.00006 -0.00192 -0.00185 2.06678 A16 2.16848 0.00005 -0.00002 0.00027 0.00026 2.16874 A17 2.09888 -0.00004 0.00003 -0.00001 0.00002 2.09890 A18 2.01534 -0.00001 -0.00001 -0.00027 -0.00028 2.01506 A19 1.89439 -0.00019 -0.00003 -0.00067 -0.00070 1.89369 A20 1.91093 0.00012 0.00002 0.00042 0.00044 1.91137 A21 1.91917 -0.00000 -0.00002 -0.00013 -0.00014 1.91903 A22 1.92205 -0.00001 0.00000 -0.00023 -0.00023 1.92182 A23 1.94623 0.00011 0.00003 0.00077 0.00080 1.94703 A24 1.87097 -0.00003 -0.00000 -0.00015 -0.00015 1.87082 A25 1.87582 0.00002 0.00001 0.00041 0.00042 1.87624 D1 2.11298 -0.00003 -0.00000 -0.00021 -0.00022 2.11276 D2 -1.04350 -0.00000 0.00003 0.00118 0.00121 -1.04228 D3 -2.10164 -0.00002 0.00001 -0.00010 -0.00010 -2.10174 D4 1.02507 0.00000 0.00004 0.00129 0.00133 1.02640 D5 0.00722 0.00001 0.00002 0.00030 0.00032 0.00754 D6 3.13393 0.00004 0.00005 0.00170 0.00175 3.13568 D7 -3.04356 -0.00175 -0.00112 0.00075 -0.00037 -3.04393 D8 -0.06069 0.00172 0.00092 -0.00046 0.00046 -0.06024 D9 0.11327 -0.00178 -0.00116 -0.00069 -0.00184 0.11142 D10 3.09613 0.00170 0.00088 -0.00190 -0.00102 3.09512 D11 2.38761 0.00697 -0.00000 0.00000 0.00000 2.38761 D12 -0.60964 0.00346 -0.00211 -0.00113 -0.00324 -0.61288 D13 -0.59809 0.00352 -0.00201 0.00130 -0.00071 -0.59880 D14 2.68784 0.00002 -0.00412 0.00017 -0.00395 2.68389 D15 -3.08815 -0.00185 -0.00123 -0.00261 -0.00384 -3.09199 D16 0.08847 -0.00185 -0.00122 -0.00263 -0.00384 0.08463 D17 -0.09366 0.00172 0.00092 -0.00122 -0.00030 -0.09396 D18 3.08296 0.00172 0.00093 -0.00123 -0.00030 3.08266 D19 2.21984 0.00003 0.00004 0.00150 0.00154 2.22138 D20 -1.96473 -0.00002 0.00004 0.00106 0.00110 -1.96363 D21 0.08658 0.00001 0.00004 0.00106 0.00109 0.08767 D22 -0.95527 0.00002 0.00003 0.00152 0.00155 -0.95372 D23 1.14335 -0.00003 0.00002 0.00108 0.00111 1.14445 D24 -3.08853 0.00000 0.00002 0.00108 0.00110 -3.08743 D25 2.95663 0.00004 0.00011 0.00088 0.00099 2.95762 D26 0.86493 0.00001 0.00011 0.00091 0.00102 0.86595 D27 -1.20985 -0.00002 0.00009 0.00076 0.00085 -1.20900 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008896 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-1.523954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097113 0.009560 -0.134066 2 6 0 0.331495 0.492562 1.266683 3 6 0 0.653248 -0.289231 2.308031 4 6 0 0.762808 0.186896 3.691451 5 6 0 0.280642 -0.462890 4.760070 6 6 0 0.342705 0.058586 6.162757 7 8 0 -0.973394 0.023060 6.718384 8 1 0 -0.893755 0.200391 7.668178 9 1 0 1.024683 -0.571766 6.760920 10 1 0 0.756320 1.080249 6.166249 11 1 0 -0.165511 -1.451082 4.646895 12 1 0 1.152163 1.197577 3.829898 13 1 0 0.701097 -1.369063 2.155527 14 1 0 0.240006 1.568406 1.427300 15 1 0 -0.913760 0.267890 -0.478185 16 1 0 0.796020 0.477645 -0.841212 17 1 0 0.213536 -1.076786 -0.210135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500108 0.000000 3 C 2.522380 1.341317 0.000000 4 C 3.887053 2.481726 1.467157 0.000000 5 C 4.920312 3.622048 2.486260 1.340393 0.000000 6 C 6.301801 4.915282 3.882824 2.510040 1.497771 7 O 6.935578 5.625319 4.711125 3.493360 2.375657 8 H 7.867226 6.524242 5.600367 4.307985 3.205657 9 H 6.981344 5.639144 4.477277 3.172662 2.137487 10 H 6.424555 4.952938 4.095356 2.631112 2.141235 11 H 5.006000 3.930725 2.736886 2.111308 1.090131 12 H 4.270542 2.782195 2.185313 1.091899 2.093304 13 H 2.740007 2.095781 1.091597 2.187207 2.789548 14 H 2.210947 1.091608 2.096967 2.703381 3.903226 15 H 1.098643 2.155389 3.244826 4.494808 5.422172 16 H 1.098922 2.158524 3.244413 4.542100 5.703033 17 H 1.095212 2.158184 2.674836 4.137748 5.008424 6 7 8 9 10 6 C 0.000000 7 O 1.429021 0.000000 8 H 1.953262 0.969483 0.000000 9 H 1.104644 2.085172 2.258262 0.000000 10 H 1.102219 2.101051 2.398476 1.776178 0.000000 11 H 2.198913 2.667740 3.519354 2.580477 3.092871 12 H 2.719330 3.773704 4.462349 3.426036 2.372550 13 H 4.269018 5.055847 5.949458 4.685086 4.699794 14 H 4.971383 5.644112 6.488870 5.800306 4.791922 15 H 6.761998 7.200979 8.146666 7.541036 6.899101 16 H 7.031122 7.777208 8.679972 7.677627 7.033436 17 H 6.474527 7.114972 8.057610 7.036235 6.753198 11 12 13 14 15 11 H 0.000000 12 H 3.069063 0.000000 13 H 2.639062 3.097518 0.000000 14 H 4.432555 2.596540 3.061314 0.000000 15 H 5.457213 4.867436 3.496258 2.579417 0.000000 16 H 5.896087 4.739663 3.521333 2.577801 1.760435 17 H 4.886155 4.730286 2.433002 3.111099 1.775049 16 17 16 H 0.000000 17 H 1.775894 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0624694 0.8155532 0.8019007 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.3217003682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000911 -0.000019 0.000257 Rot= 1.000000 0.000018 -0.000043 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) = -309.826476756 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065482 0.000029946 0.000049491 2 6 0.006417684 0.001319413 -0.001065650 3 6 -0.006734813 -0.003738804 0.001900980 4 6 -0.005510853 0.005643115 -0.001607860 5 6 0.005817673 -0.003242289 0.000722696 6 6 0.000002839 -0.000042049 -0.000028065 7 8 -0.000007886 -0.000002023 -0.000005954 8 1 0.000005856 0.000010893 -0.000004598 9 1 0.000006697 0.000011564 -0.000000916 10 1 -0.000000694 0.000008279 0.000008511 11 1 -0.000009517 -0.000003844 -0.000010236 12 1 -0.000002443 0.000014008 0.000020849 13 1 -0.000016369 -0.000001408 -0.000012007 14 1 -0.000003041 0.000003135 0.000033979 15 1 -0.000011559 -0.000001460 0.000006159 16 1 -0.000012457 -0.000000564 -0.000002567 17 1 -0.000006599 -0.000007913 -0.000004813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734813 RMS 0.002061346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006938301 RMS 0.001194085 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 20 out of 51 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-06 DEPred=-1.52D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-03 DXNew= 1.5202D+00 2.8476D-02 Trust test= 1.06D+00 RLast= 9.49D-03 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00921 0.01202 0.01759 Eigenvalues --- 0.01964 0.02726 0.03054 0.03199 0.06971 Eigenvalues --- 0.07244 0.07396 0.07583 0.11758 0.12285 Eigenvalues --- 0.13520 0.13977 0.14566 0.15701 0.16069 Eigenvalues --- 0.16182 0.17012 0.17560 0.17756 0.19969 Eigenvalues --- 0.21073 0.22249 0.24513 0.32490 0.33195 Eigenvalues --- 0.33575 0.33798 0.33901 0.34209 0.34498 Eigenvalues --- 0.34711 0.34801 0.34949 0.35719 0.37263 Eigenvalues --- 0.42518 0.53758 0.60270 0.627841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36609027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05795 -0.05795 Iteration 1 RMS(Cart)= 0.00046880 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83479 -0.00006 0.00000 -0.00017 -0.00017 2.83463 R2 2.07613 0.00001 0.00001 0.00003 0.00004 2.07617 R3 2.07666 -0.00001 -0.00001 -0.00003 -0.00003 2.07663 R4 2.06965 0.00001 -0.00000 0.00002 0.00002 2.06967 R5 2.53472 -0.00000 0.00001 0.00002 0.00003 2.53475 R6 2.06284 0.00001 0.00000 0.00002 0.00002 2.06286 R7 2.77252 -0.00005 -0.00001 -0.00013 -0.00014 2.77238 R8 2.06282 0.00000 -0.00001 -0.00001 -0.00001 2.06281 R9 2.53298 0.00003 -0.00001 0.00008 0.00007 2.53305 R10 2.06339 0.00001 0.00000 0.00003 0.00004 2.06343 R11 2.83038 -0.00003 0.00000 -0.00010 -0.00010 2.83027 R12 2.06005 0.00001 0.00001 0.00002 0.00003 2.06008 R13 2.70046 -0.00000 -0.00002 -0.00001 -0.00004 2.70042 R14 2.08747 -0.00000 0.00000 -0.00001 -0.00001 2.08746 R15 2.08289 0.00001 0.00001 0.00003 0.00003 2.08293 R16 1.83206 -0.00000 -0.00000 -0.00000 -0.00000 1.83206 A1 1.93963 -0.00002 -0.00000 -0.00010 -0.00010 1.93953 A2 1.94373 0.00001 0.00002 0.00008 0.00010 1.94383 A3 1.94724 0.00001 -0.00001 0.00005 0.00005 1.94729 A4 1.85821 -0.00000 -0.00000 -0.00001 -0.00002 1.85819 A5 1.88524 -0.00000 -0.00002 -0.00007 -0.00009 1.88515 A6 1.88620 -0.00000 0.00001 0.00005 0.00007 1.88627 A7 2.18310 0.00003 0.00002 0.00011 0.00013 2.18323 A8 2.02821 0.00002 0.00002 0.00015 0.00017 2.02838 A9 2.07180 -0.00005 -0.00004 -0.00026 -0.00030 2.07150 A10 2.16617 0.00011 0.00001 -0.00019 -0.00018 2.16599 A11 2.06988 0.00044 -0.00004 -0.00000 -0.00004 2.06984 A12 2.03699 -0.00010 0.00003 0.00022 0.00025 2.03723 A13 2.17433 0.00011 0.00005 -0.00009 -0.00004 2.17430 A14 2.03373 -0.00009 0.00008 0.00014 0.00021 2.03394 A15 2.06678 0.00039 -0.00011 -0.00008 -0.00018 2.06660 A16 2.16874 -0.00000 0.00001 -0.00001 0.00001 2.16874 A17 2.09890 -0.00001 0.00000 -0.00007 -0.00006 2.09883 A18 2.01506 0.00001 -0.00002 0.00008 0.00007 2.01513 A19 1.89369 -0.00001 -0.00004 -0.00000 -0.00004 1.89365 A20 1.91137 0.00001 0.00003 0.00011 0.00014 1.91151 A21 1.91903 0.00000 -0.00001 -0.00002 -0.00003 1.91900 A22 1.92182 0.00001 -0.00001 0.00012 0.00010 1.92192 A23 1.94703 -0.00001 0.00005 -0.00012 -0.00007 1.94695 A24 1.87082 -0.00001 -0.00001 -0.00008 -0.00009 1.87073 A25 1.87624 -0.00001 0.00002 -0.00006 -0.00003 1.87621 D1 2.11276 -0.00000 -0.00001 -0.00027 -0.00028 2.11248 D2 -1.04228 -0.00001 0.00007 -0.00041 -0.00034 -1.04263 D3 -2.10174 -0.00001 -0.00001 -0.00030 -0.00031 -2.10205 D4 1.02640 -0.00001 0.00008 -0.00045 -0.00037 1.02603 D5 0.00754 0.00001 0.00002 -0.00014 -0.00013 0.00742 D6 3.13568 0.00000 0.00010 -0.00029 -0.00018 3.13550 D7 -3.04393 -0.00175 -0.00002 -0.00058 -0.00060 -3.04453 D8 -0.06024 0.00172 0.00003 -0.00040 -0.00038 -0.06062 D9 0.11142 -0.00175 -0.00011 -0.00044 -0.00054 0.11088 D10 3.09512 0.00172 -0.00006 -0.00026 -0.00032 3.09479 D11 2.38761 0.00694 0.00000 0.00000 -0.00000 2.38761 D12 -0.61288 0.00350 -0.00019 0.00027 0.00008 -0.61280 D13 -0.59880 0.00349 -0.00004 -0.00015 -0.00020 -0.59900 D14 2.68389 0.00005 -0.00023 0.00011 -0.00012 2.68377 D15 -3.09199 -0.00173 -0.00022 0.00040 0.00018 -3.09182 D16 0.08463 -0.00174 -0.00022 0.00015 -0.00007 0.08456 D17 -0.09396 0.00173 -0.00002 0.00015 0.00013 -0.09384 D18 3.08266 0.00173 -0.00002 -0.00010 -0.00012 3.08254 D19 2.22138 -0.00001 0.00009 -0.00009 -0.00000 2.22138 D20 -1.96363 0.00000 0.00006 0.00011 0.00018 -1.96345 D21 0.08767 0.00000 0.00006 0.00007 0.00013 0.08780 D22 -0.95372 -0.00001 0.00009 0.00014 0.00023 -0.95350 D23 1.14445 0.00001 0.00006 0.00035 0.00041 1.14486 D24 -3.08743 0.00001 0.00006 0.00030 0.00036 -3.08707 D25 2.95762 0.00001 0.00006 0.00087 0.00092 2.95854 D26 0.86595 -0.00000 0.00006 0.00066 0.00072 0.86667 D27 -1.20900 0.00001 0.00005 0.00077 0.00082 -1.20818 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-6.963613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3413 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0916 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3404 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4978 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1326 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3678 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5688 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4676 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0163 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0713 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0824 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2077 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7056 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.1122 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.5956 -DE/DX = 0.0004 ! ! A12 A(4,3,13) 116.7107 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.5802 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.5239 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.4179 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 124.2596 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2579 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4547 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5006 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.5133 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9524 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1122 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5563 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1901 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5007 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0524 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.7184 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.4208 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.8085 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.4322 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.6614 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -174.4044 -DE/DX = -0.0017 ! ! D8 D(1,2,3,13) -3.4513 -DE/DX = 0.0017 ! ! D9 D(14,2,3,4) 6.384 -DE/DX = -0.0017 ! ! D10 D(14,2,3,13) 177.3371 -DE/DX = 0.0017 ! ! D11 D(2,3,4,5) 136.8001 -DE/DX = 0.0069 ! ! D12 D(2,3,4,12) -35.1155 -DE/DX = 0.0035 ! ! D13 D(13,3,4,5) -34.3089 -DE/DX = 0.0035 ! ! D14 D(13,3,4,12) 153.7756 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.1582 -DE/DX = -0.0017 ! ! D16 D(3,4,5,11) 4.8489 -DE/DX = -0.0017 ! ! D17 D(12,4,5,6) -5.3838 -DE/DX = 0.0017 ! ! D18 D(12,4,5,11) 176.6233 -DE/DX = 0.0017 ! ! D19 D(4,5,6,7) 127.2756 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.5077 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0231 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.6444 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.5723 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.8969 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.459 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6155 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.2704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02939340 RMS(Int)= 0.01082016 Iteration 2 RMS(Cart)= 0.00054142 RMS(Int)= 0.01081642 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.01081642 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01081642 Iteration 1 RMS(Cart)= 0.01475664 RMS(Int)= 0.00545524 Iteration 2 RMS(Cart)= 0.00742972 RMS(Int)= 0.00609964 Iteration 3 RMS(Cart)= 0.00374624 RMS(Int)= 0.00682700 Iteration 4 RMS(Cart)= 0.00189031 RMS(Int)= 0.00726580 Iteration 5 RMS(Cart)= 0.00095418 RMS(Int)= 0.00750203 Iteration 6 RMS(Cart)= 0.00048173 RMS(Int)= 0.00762465 Iteration 7 RMS(Cart)= 0.00024323 RMS(Int)= 0.00768737 Iteration 8 RMS(Cart)= 0.00012282 RMS(Int)= 0.00771924 Iteration 9 RMS(Cart)= 0.00006202 RMS(Int)= 0.00773538 Iteration 10 RMS(Cart)= 0.00003131 RMS(Int)= 0.00774355 Iteration 11 RMS(Cart)= 0.00001581 RMS(Int)= 0.00774767 Iteration 12 RMS(Cart)= 0.00000798 RMS(Int)= 0.00774976 Iteration 13 RMS(Cart)= 0.00000403 RMS(Int)= 0.00775081 Iteration 14 RMS(Cart)= 0.00000204 RMS(Int)= 0.00775134 Iteration 15 RMS(Cart)= 0.00000103 RMS(Int)= 0.00775161 Iteration 16 RMS(Cart)= 0.00000052 RMS(Int)= 0.00775174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131239 0.007002 -0.155566 2 6 0 0.325700 0.496853 1.248866 3 6 0 0.574735 -0.284381 2.310610 4 6 0 0.683682 0.206737 3.688756 5 6 0 0.259226 -0.459626 4.771746 6 6 0 0.354893 0.060536 6.173006 7 8 0 -0.939272 -0.015984 6.774409 8 1 0 -0.831730 0.162513 7.721265 9 1 0 1.076397 -0.549973 6.744984 10 1 0 0.737277 1.094340 6.165066 11 1 0 -0.160863 -1.460585 4.671182 12 1 0 1.076034 1.217869 3.815138 13 1 0 0.618785 -1.366235 2.171908 14 1 0 0.268214 1.577170 1.395016 15 1 0 -0.854468 0.298605 -0.543793 16 1 0 0.875616 0.440942 -0.837854 17 1 0 0.209951 -1.083781 -0.215995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500066 0.000000 3 C 2.522621 1.341508 0.000000 4 C 3.888946 2.483019 1.467090 0.000000 5 C 4.951013 3.651022 2.487458 1.340549 0.000000 6 C 6.332750 4.943520 3.883993 2.510175 1.497748 7 O 7.012210 5.691642 4.721203 3.493543 2.375684 8 H 7.937000 6.583569 5.608301 4.308081 3.205761 9 H 6.987212 5.645060 4.470557 3.172911 2.137662 10 H 6.442048 4.969448 4.096843 2.631126 2.141187 11 H 5.053379 3.972475 2.738040 2.111488 1.090187 12 H 4.257386 2.769228 2.184413 1.091925 2.096727 13 H 2.746018 2.099762 1.091599 2.186157 2.776758 14 H 2.210995 1.091673 2.097055 2.704061 3.943466 15 H 1.098805 2.155394 3.245013 4.504311 5.483629 16 H 1.099053 2.158687 3.244911 4.536726 5.714768 17 H 1.095287 2.158151 2.675040 4.139678 5.026884 6 7 8 9 10 6 C 0.000000 7 O 1.429127 0.000000 8 H 1.953351 0.969516 0.000000 9 H 1.104738 2.085408 2.258696 0.000000 10 H 1.102284 2.101174 2.398299 1.776251 0.000000 11 H 2.198929 2.667650 3.519590 2.580829 3.092893 12 H 2.723785 3.786969 4.473384 3.421880 2.377431 13 H 4.256067 5.043187 5.936028 4.667839 4.691885 14 H 5.013670 5.738818 6.575147 5.813781 4.817315 15 H 6.828955 7.325452 8.266209 7.587792 6.940867 16 H 7.040456 7.838951 8.732185 7.649945 7.034697 17 H 6.492288 7.164262 8.101755 7.034977 6.763152 11 12 13 14 15 11 H 0.000000 12 H 3.071944 0.000000 13 H 2.619757 3.096268 0.000000 14 H 4.488355 2.576560 3.064327 0.000000 15 H 5.547234 4.855117 3.509587 2.579558 0.000000 16 H 5.919423 4.721665 3.520017 2.577918 1.760659 17 H 4.915688 4.722047 2.439058 3.111175 1.775227 16 17 16 H 0.000000 17 H 1.776119 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8999535 0.8020674 0.7930669 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0042010057 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.78D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.035505 0.003924 0.011683 Rot= 0.999992 -0.000779 -0.001458 -0.003608 Ang= -0.45 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) = -309.828012424 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130060 0.000040339 0.000067630 2 6 0.005472012 0.000693460 -0.000849918 3 6 -0.003637548 -0.001887872 0.002591052 4 6 -0.002857899 0.002936710 -0.002439876 5 6 0.005025412 -0.002419547 0.000667136 6 6 -0.000179516 0.000013838 -0.000139381 7 8 0.000061766 0.000008252 0.000082346 8 1 -0.000009933 0.000014857 -0.000009069 9 1 -0.000037599 -0.000004183 -0.000065827 10 1 -0.000025760 -0.000038996 0.000026015 11 1 -0.000223258 0.000182819 -0.000095562 12 1 -0.001592317 0.000488175 0.000035470 13 1 -0.001628485 0.000082566 -0.000031526 14 1 -0.000242426 -0.000098466 0.000123155 15 1 0.000074465 -0.000059609 -0.000035212 16 1 -0.000056367 -0.000005191 0.000090425 17 1 -0.000012487 0.000052846 -0.000016858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005472012 RMS 0.001499574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005181144 RMS 0.000946986 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 21 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00920 0.01203 0.01757 Eigenvalues --- 0.01961 0.02703 0.03054 0.03198 0.06971 Eigenvalues --- 0.07244 0.07396 0.07583 0.11761 0.12304 Eigenvalues --- 0.13531 0.13979 0.14586 0.15705 0.16068 Eigenvalues --- 0.16190 0.17012 0.17558 0.17758 0.19962 Eigenvalues --- 0.21072 0.22249 0.24512 0.32491 0.33195 Eigenvalues --- 0.33575 0.33798 0.33901 0.34209 0.34498 Eigenvalues --- 0.34711 0.34800 0.34949 0.35719 0.37264 Eigenvalues --- 0.42518 0.53758 0.60268 0.627841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.26234658D-04 EMin= 2.29889854D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03145565 RMS(Int)= 0.00056150 Iteration 2 RMS(Cart)= 0.00065747 RMS(Int)= 0.00012820 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012820 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83471 -0.00009 0.00000 -0.00010 -0.00010 2.83461 R2 2.07644 -0.00007 0.00000 -0.00021 -0.00021 2.07622 R3 2.07691 -0.00010 0.00000 -0.00016 -0.00016 2.07675 R4 2.06979 -0.00005 0.00000 -0.00026 -0.00026 2.06953 R5 2.53508 -0.00009 0.00000 0.00107 0.00107 2.53615 R6 2.06296 -0.00007 0.00000 -0.00013 -0.00013 2.06283 R7 2.77240 -0.00141 0.00000 -0.00740 -0.00740 2.76500 R8 2.06282 -0.00014 0.00000 -0.00022 -0.00022 2.06261 R9 2.53327 0.00003 0.00000 0.00088 0.00088 2.53415 R10 2.06344 -0.00012 0.00000 -0.00031 -0.00031 2.06313 R11 2.83033 -0.00011 0.00000 -0.00033 -0.00033 2.83000 R12 2.06015 -0.00007 0.00000 -0.00013 -0.00013 2.06003 R13 2.70066 -0.00002 0.00000 -0.00011 -0.00011 2.70055 R14 2.08765 -0.00006 0.00000 -0.00008 -0.00008 2.08757 R15 2.08301 -0.00005 0.00000 -0.00016 -0.00016 2.08285 R16 1.83212 -0.00001 0.00000 -0.00002 -0.00002 1.83210 A1 1.93952 0.00011 0.00000 0.00057 0.00057 1.94009 A2 1.94388 -0.00009 0.00000 -0.00018 -0.00018 1.94369 A3 1.94717 0.00002 0.00000 0.00008 0.00008 1.94725 A4 1.85819 -0.00002 0.00000 -0.00021 -0.00021 1.85799 A5 1.88522 -0.00005 0.00000 -0.00005 -0.00005 1.88516 A6 1.88629 0.00002 0.00000 -0.00023 -0.00023 1.88606 A7 2.18327 0.00009 0.00000 0.00029 0.00029 2.18356 A8 2.02826 0.00005 0.00000 -0.00016 -0.00016 2.02810 A9 2.07158 -0.00014 0.00000 -0.00011 -0.00011 2.07147 A10 2.16797 -0.00017 0.00000 -0.00063 -0.00106 2.16691 A11 2.07611 0.00003 0.00000 -0.00342 -0.00386 2.07225 A12 2.03547 0.00029 0.00000 -0.00030 -0.00074 2.03473 A13 2.17606 -0.00021 0.00000 -0.00056 -0.00099 2.17507 A14 2.03241 0.00024 0.00000 -0.00060 -0.00103 2.03139 A15 2.07210 0.00009 0.00000 -0.00248 -0.00290 2.06920 A16 2.16877 0.00011 0.00000 0.00080 0.00080 2.16957 A17 2.09889 -0.00013 0.00000 -0.00062 -0.00062 2.09826 A18 2.01505 0.00002 0.00000 -0.00017 -0.00017 2.01489 A19 1.89365 0.00017 0.00000 0.00015 0.00015 1.89379 A20 1.91154 -0.00010 0.00000 -0.00026 -0.00026 1.91128 A21 1.91892 -0.00000 0.00000 0.00033 0.00033 1.91926 A22 1.92192 -0.00004 0.00000 -0.00074 -0.00074 1.92118 A23 1.94700 -0.00006 0.00000 0.00045 0.00045 1.94744 A24 1.87074 0.00002 0.00000 0.00006 0.00006 1.87080 A25 1.87620 0.00001 0.00000 0.00021 0.00021 1.87641 D1 2.11248 -0.00006 0.00000 0.00039 0.00039 2.11287 D2 -1.04262 0.00007 0.00000 0.00202 0.00202 -1.04060 D3 -2.10202 -0.00007 0.00000 0.00038 0.00038 -2.10165 D4 1.02606 0.00007 0.00000 0.00201 0.00201 1.02807 D5 0.00742 -0.00009 0.00000 0.00001 0.00001 0.00743 D6 3.13550 0.00004 0.00000 0.00165 0.00165 3.13715 D7 -3.07601 -0.00099 0.00000 0.03137 0.03133 -3.04468 D8 -0.02911 0.00095 0.00000 -0.02531 -0.02527 -0.05438 D9 0.07940 -0.00112 0.00000 0.02969 0.02965 0.10906 D10 3.12630 0.00081 0.00000 -0.02698 -0.02694 3.09936 D11 2.51327 0.00518 0.00000 0.00000 -0.00000 2.51327 D12 -0.54943 0.00336 0.00000 0.05500 0.05499 -0.49443 D13 -0.53564 0.00330 0.00000 0.05563 0.05564 -0.47999 D14 2.68485 0.00147 0.00000 0.11062 0.11064 2.79549 D15 -3.12334 -0.00093 0.00000 0.02847 0.02844 -3.09490 D16 0.05304 -0.00108 0.00000 0.02793 0.02790 0.08094 D17 -0.06230 0.00094 0.00000 -0.02760 -0.02757 -0.08987 D18 3.11408 0.00079 0.00000 -0.02814 -0.02811 3.08597 D19 2.22138 -0.00005 0.00000 0.00135 0.00135 2.22273 D20 -1.96343 -0.00005 0.00000 0.00038 0.00038 -1.96305 D21 0.08780 -0.00008 0.00000 0.00050 0.00050 0.08830 D22 -0.95349 0.00008 0.00000 0.00186 0.00186 -0.95163 D23 1.14488 0.00009 0.00000 0.00089 0.00089 1.14577 D24 -3.08707 0.00006 0.00000 0.00101 0.00101 -3.08606 D25 2.95853 -0.00003 0.00000 -0.00352 -0.00352 2.95502 D26 0.86663 0.00001 0.00000 -0.00285 -0.00285 0.86379 D27 -1.20826 0.00004 0.00000 -0.00272 -0.00272 -1.21098 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.106504 0.001800 NO RMS Displacement 0.031590 0.001200 NO Predicted change in Energy=-1.674458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117298 0.008284 -0.146452 2 6 0 0.351790 0.497599 1.251982 3 6 0 0.600215 -0.286371 2.312568 4 6 0 0.710822 0.202211 3.687317 5 6 0 0.285284 -0.465340 4.769730 6 6 0 0.349949 0.065794 6.168456 7 8 0 -0.950218 -0.035843 6.752813 8 1 0 -0.859327 0.147957 7.700386 9 1 0 1.076281 -0.525415 6.754348 10 1 0 0.709938 1.107506 6.159191 11 1 0 -0.112547 -1.475383 4.670210 12 1 0 1.054883 1.230992 3.810485 13 1 0 0.588054 -1.369545 2.178685 14 1 0 0.324573 1.579454 1.394985 15 1 0 -0.867117 0.325001 -0.517584 16 1 0 0.860084 0.419388 -0.844299 17 1 0 0.165454 -1.084286 -0.204076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500011 0.000000 3 C 2.523254 1.342075 0.000000 4 C 3.884284 2.479317 1.463175 0.000000 5 C 4.941799 3.647770 2.483718 1.341016 0.000000 6 C 6.319454 4.935400 3.880016 2.510954 1.497572 7 O 6.981504 5.677933 4.709818 3.494708 2.375616 8 H 7.908614 6.570462 5.598883 4.309644 3.205467 9 H 6.987526 5.643356 4.473610 3.173275 2.137286 10 H 6.428114 4.957919 4.092853 2.632436 2.141210 11 H 5.045228 3.973984 2.735005 2.111476 1.090119 12 H 4.246343 2.752843 2.180108 1.091760 2.095227 13 H 2.743408 2.097815 1.091484 2.182076 2.760936 14 H 2.210784 1.091604 2.097436 2.701994 3.946090 15 H 1.098691 2.155665 3.246013 4.492901 5.468853 16 H 1.098966 2.158442 3.245217 4.539272 5.712307 17 H 1.095148 2.158052 2.675665 4.134664 5.013601 6 7 8 9 10 6 C 0.000000 7 O 1.429069 0.000000 8 H 1.953435 0.969504 0.000000 9 H 1.104697 2.084798 2.257210 0.000000 10 H 1.102199 2.101369 2.399710 1.776190 0.000000 11 H 2.198606 2.666684 3.517795 2.580577 3.092711 12 H 2.722984 3.779232 4.468612 3.428082 2.377111 13 H 4.246782 5.006764 5.906514 4.678419 4.689890 14 H 5.007778 5.739390 6.573347 5.806747 4.803010 15 H 6.800851 7.279820 8.219881 7.575024 6.904980 16 H 7.040170 7.823077 8.720188 7.660210 7.038815 17 H 6.478109 7.123361 8.065304 7.040000 6.752155 11 12 13 14 15 11 H 0.000000 12 H 3.070258 0.000000 13 H 2.590316 3.105397 0.000000 14 H 4.500022 2.547434 3.062711 0.000000 15 H 5.542920 4.821524 3.501268 2.579088 0.000000 16 H 5.911511 4.729023 3.523168 2.578161 1.760362 17 H 4.897847 4.718930 2.436702 3.110920 1.774988 16 17 16 H 0.000000 17 H 1.775790 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5991083 0.8068085 0.7965700 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1934474067 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.75D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.022402 -0.001113 -0.004701 Rot= 0.999997 -0.000441 0.000739 -0.002079 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) = -309.828166260 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177577 0.000051713 0.000123545 2 6 0.005963752 0.000766601 -0.000983232 3 6 -0.006498008 -0.002799807 0.001690789 4 6 -0.005239910 0.004785088 -0.001522664 5 6 0.005571692 -0.002768300 0.000722258 6 6 -0.000008959 -0.000152941 -0.000076688 7 8 -0.000055590 0.000047291 0.000006139 8 1 0.000019963 0.000022182 -0.000016288 9 1 0.000037490 0.000035660 -0.000033653 10 1 -0.000034513 0.000026390 0.000034297 11 1 -0.000021095 0.000007082 -0.000030358 12 1 0.000094735 0.000022667 0.000113906 13 1 0.000052477 -0.000009960 -0.000126974 14 1 -0.000023255 -0.000008594 0.000082793 15 1 -0.000009902 0.000006108 0.000041214 16 1 -0.000018403 0.000003973 -0.000008128 17 1 -0.000008050 -0.000035154 -0.000016957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498008 RMS 0.001889548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006410994 RMS 0.001105617 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 21 out of 51 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= -1.54D-04 DEPred=-1.67D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.5202D+00 4.7298D-01 Trust test= 9.19D-01 RLast= 1.58D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00929 0.01326 0.01755 Eigenvalues --- 0.01965 0.02723 0.03041 0.03198 0.06972 Eigenvalues --- 0.07242 0.07393 0.07584 0.11758 0.12287 Eigenvalues --- 0.13505 0.13978 0.14563 0.15698 0.16068 Eigenvalues --- 0.16187 0.17011 0.17560 0.17751 0.19966 Eigenvalues --- 0.21066 0.22252 0.24506 0.32498 0.33196 Eigenvalues --- 0.33575 0.33798 0.33902 0.34209 0.34496 Eigenvalues --- 0.34713 0.34795 0.34947 0.35718 0.37168 Eigenvalues --- 0.42510 0.53758 0.60272 0.627741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18337845D-06 EMin= 2.29883516D-03 Quartic linear search produced a step of -0.06364. Iteration 1 RMS(Cart)= 0.00306830 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83461 -0.00016 0.00001 -0.00041 -0.00040 2.83421 R2 2.07622 -0.00000 0.00001 0.00002 0.00004 2.07626 R3 2.07675 -0.00001 0.00001 -0.00009 -0.00008 2.07667 R4 2.06953 0.00004 0.00002 0.00007 0.00009 2.06962 R5 2.53615 -0.00007 -0.00007 -0.00001 -0.00008 2.53607 R6 2.06283 0.00000 0.00001 -0.00002 -0.00001 2.06282 R7 2.76500 -0.00005 0.00047 -0.00044 0.00004 2.76504 R8 2.06261 0.00002 0.00001 -0.00002 -0.00001 2.06260 R9 2.53415 0.00013 -0.00006 0.00030 0.00024 2.53440 R10 2.06313 0.00006 0.00002 0.00012 0.00014 2.06327 R11 2.83000 -0.00009 0.00002 -0.00027 -0.00025 2.82975 R12 2.06003 0.00000 0.00001 0.00003 0.00004 2.06006 R13 2.70055 0.00002 0.00001 -0.00016 -0.00015 2.70040 R14 2.08757 -0.00001 0.00000 -0.00003 -0.00002 2.08755 R15 2.08285 0.00001 0.00001 0.00008 0.00009 2.08294 R16 1.83210 -0.00001 0.00000 -0.00002 -0.00002 1.83208 A1 1.94009 -0.00007 -0.00004 -0.00029 -0.00033 1.93976 A2 1.94369 0.00003 0.00001 0.00008 0.00010 1.94379 A3 1.94725 0.00003 -0.00000 0.00016 0.00016 1.94740 A4 1.85799 0.00001 0.00001 0.00000 0.00002 1.85800 A5 1.88516 0.00001 0.00000 -0.00012 -0.00011 1.88505 A6 1.88606 -0.00001 0.00001 0.00016 0.00017 1.88623 A7 2.18356 0.00003 -0.00002 0.00014 0.00012 2.18368 A8 2.02810 0.00006 0.00001 0.00049 0.00050 2.02860 A9 2.07147 -0.00009 0.00001 -0.00063 -0.00063 2.07085 A10 2.16691 0.00002 0.00007 -0.00049 -0.00040 2.16652 A11 2.07225 0.00032 0.00025 -0.00084 -0.00057 2.07169 A12 2.03473 0.00006 0.00005 0.00150 0.00157 2.03630 A13 2.17507 -0.00000 0.00006 -0.00054 -0.00045 2.17463 A14 2.03139 0.00005 0.00007 0.00119 0.00128 2.03267 A15 2.06920 0.00031 0.00018 -0.00074 -0.00052 2.06867 A16 2.16957 -0.00001 -0.00005 0.00009 0.00004 2.16961 A17 2.09826 -0.00002 0.00004 -0.00030 -0.00026 2.09800 A18 2.01489 0.00003 0.00001 0.00026 0.00027 2.01516 A19 1.89379 0.00004 -0.00001 0.00022 0.00021 1.89400 A20 1.91128 -0.00002 0.00002 0.00013 0.00015 1.91143 A21 1.91926 0.00002 -0.00002 -0.00008 -0.00010 1.91915 A22 1.92118 0.00005 0.00005 0.00055 0.00059 1.92177 A23 1.94744 -0.00008 -0.00003 -0.00052 -0.00055 1.94689 A24 1.87080 -0.00001 -0.00000 -0.00028 -0.00029 1.87051 A25 1.87641 -0.00005 -0.00001 -0.00018 -0.00019 1.87622 D1 2.11287 -0.00000 -0.00002 -0.00081 -0.00084 2.11203 D2 -1.04060 -0.00002 -0.00013 -0.00098 -0.00111 -1.04171 D3 -2.10165 -0.00001 -0.00002 -0.00095 -0.00097 -2.10262 D4 1.02807 -0.00003 -0.00013 -0.00111 -0.00124 1.02683 D5 0.00743 0.00002 -0.00000 -0.00058 -0.00058 0.00685 D6 3.13715 0.00000 -0.00010 -0.00075 -0.00085 3.13630 D7 -3.04468 -0.00173 -0.00199 -0.00290 -0.00489 -3.04957 D8 -0.05438 0.00157 0.00161 -0.00139 0.00021 -0.05417 D9 0.10906 -0.00171 -0.00189 -0.00274 -0.00462 0.10444 D10 3.09936 0.00159 0.00171 -0.00123 0.00048 3.09984 D11 2.51327 0.00641 0.00000 0.00000 0.00000 2.51327 D12 -0.49443 0.00321 -0.00350 0.00077 -0.00273 -0.49716 D13 -0.47999 0.00316 -0.00354 -0.00130 -0.00484 -0.48483 D14 2.79549 -0.00004 -0.00704 -0.00052 -0.00757 2.78792 D15 -3.09490 -0.00160 -0.00181 0.00163 -0.00018 -3.09508 D16 0.08094 -0.00162 -0.00178 -0.00019 -0.00196 0.07898 D17 -0.08987 0.00164 0.00175 0.00098 0.00273 -0.08714 D18 3.08597 0.00162 0.00179 -0.00084 0.00094 3.08692 D19 2.22273 -0.00005 -0.00009 -0.00122 -0.00131 2.22142 D20 -1.96305 0.00002 -0.00002 -0.00035 -0.00037 -1.96342 D21 0.08830 0.00001 -0.00003 -0.00066 -0.00070 0.08761 D22 -0.95163 -0.00003 -0.00012 0.00051 0.00039 -0.95124 D23 1.14577 0.00004 -0.00006 0.00139 0.00133 1.14710 D24 -3.08606 0.00003 -0.00006 0.00107 0.00101 -3.08505 D25 2.95502 0.00002 0.00022 0.00209 0.00232 2.95733 D26 0.86379 -0.00001 0.00018 0.00147 0.00165 0.86544 D27 -1.21098 0.00002 0.00017 0.00180 0.00197 -1.20901 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.011330 0.001800 NO RMS Displacement 0.003069 0.001200 NO Predicted change in Energy=-1.843878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118666 0.008615 -0.146834 2 6 0 0.348939 0.497014 1.252393 3 6 0 0.597634 -0.287223 2.312663 4 6 0 0.709796 0.201710 3.687181 5 6 0 0.284407 -0.465670 4.769918 6 6 0 0.350556 0.065116 6.168564 7 8 0 -0.949499 -0.033696 6.753459 8 1 0 -0.857927 0.151943 7.700599 9 1 0 1.076451 -0.526996 6.754063 10 1 0 0.712185 1.106309 6.159161 11 1 0 -0.115926 -1.474710 4.670049 12 1 0 1.057235 1.229327 3.811230 13 1 0 0.589057 -1.370214 2.177057 14 1 0 0.318577 1.578565 1.397015 15 1 0 -0.866394 0.322252 -0.518926 16 1 0 0.860914 0.423410 -0.843003 17 1 0 0.170743 -1.083747 -0.205843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499798 0.000000 3 C 2.523104 1.342031 0.000000 4 C 3.884121 2.479035 1.463194 0.000000 5 C 4.942355 3.647452 2.483558 1.341145 0.000000 6 C 6.319906 4.935106 3.879840 2.510970 1.497437 7 O 6.982608 5.677087 4.709413 3.494387 2.375618 8 H 7.909266 6.569243 5.598337 4.309032 3.205505 9 H 6.987604 5.643247 4.473565 3.173517 2.137270 10 H 6.428279 4.957778 4.092750 2.632298 2.141053 11 H 5.045557 3.972929 2.734330 2.111452 1.090138 12 H 4.247036 2.754199 2.181022 1.091833 2.095080 13 H 2.742791 2.097426 1.091482 2.183117 2.762959 14 H 2.210922 1.091600 2.097009 2.700675 3.944178 15 H 1.098710 2.155260 3.245418 4.493356 5.469647 16 H 1.098926 2.158291 3.245388 4.538123 5.712067 17 H 1.095194 2.158011 2.675735 4.135047 5.015291 6 7 8 9 10 6 C 0.000000 7 O 1.428989 0.000000 8 H 1.953229 0.969495 0.000000 9 H 1.104685 2.085142 2.258032 0.000000 10 H 1.102246 2.100951 2.398353 1.776030 0.000000 11 H 2.198685 2.666827 3.518636 2.581286 3.092715 12 H 2.722463 3.778747 4.467191 3.427143 2.376337 13 H 4.248433 5.009680 5.909335 4.679482 4.691000 14 H 5.005919 5.735756 6.569215 5.805663 4.801665 15 H 6.802177 7.281566 8.221294 7.575766 6.906773 16 H 7.039241 7.822582 8.719016 7.659317 7.036958 17 H 6.479605 7.126671 8.068266 7.040637 6.752983 11 12 13 14 15 11 H 0.000000 12 H 3.070129 0.000000 13 H 2.592861 3.106014 0.000000 14 H 4.497113 2.548728 3.062176 0.000000 15 H 5.542358 4.824249 3.500157 2.579401 0.000000 16 H 5.911921 4.727571 3.523032 2.578021 1.760355 17 H 4.899934 4.719434 2.436239 3.111095 1.774967 16 17 16 H 0.000000 17 H 1.775903 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.6148529 0.8067182 0.7965629 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1991967704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.75D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.001714 -0.000231 0.000257 Rot= 1.000000 0.000036 -0.000070 0.000279 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) = -309.828168048 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009931 0.000032165 0.000065411 2 6 0.005980958 0.000820777 -0.000847112 3 6 -0.006179340 -0.002649611 0.001476446 4 6 -0.005278202 0.004504418 -0.001181758 5 6 0.005463422 -0.002696485 0.000522624 6 6 0.000086043 0.000010711 -0.000049194 7 8 -0.000062412 -0.000020344 0.000019713 8 1 0.000005307 0.000011533 0.000000042 9 1 -0.000003895 -0.000007025 0.000005502 10 1 -0.000003900 -0.000001128 0.000007444 11 1 -0.000001809 0.000011740 -0.000001593 12 1 -0.000007611 -0.000003159 -0.000021742 13 1 -0.000001641 -0.000011881 0.000023958 14 1 0.000006594 0.000007589 0.000004221 15 1 -0.000002333 -0.000005054 -0.000008516 16 1 0.000003848 0.000002725 -0.000005781 17 1 0.000004902 -0.000006970 -0.000009664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179340 RMS 0.001833826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006346942 RMS 0.001092831 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 21 out of 51 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= -1.79D-06 DEPred=-1.84D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.5202D+00 3.9791D-02 Trust test= 9.70D-01 RLast= 1.33D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00264 0.00899 0.01350 0.01759 Eigenvalues --- 0.01962 0.02771 0.03045 0.03240 0.06985 Eigenvalues --- 0.07242 0.07407 0.07633 0.11756 0.12481 Eigenvalues --- 0.13682 0.13978 0.14477 0.15669 0.16050 Eigenvalues --- 0.16165 0.17001 0.17604 0.17674 0.20078 Eigenvalues --- 0.21003 0.22247 0.24520 0.32161 0.33139 Eigenvalues --- 0.33572 0.33803 0.33895 0.34210 0.34416 Eigenvalues --- 0.34718 0.34774 0.34973 0.35718 0.37060 Eigenvalues --- 0.42476 0.53759 0.60232 0.628531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.66648008D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00779 -0.00779 Iteration 1 RMS(Cart)= 0.00027347 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83421 -0.00005 -0.00000 -0.00015 -0.00015 2.83406 R2 2.07626 0.00000 0.00000 0.00001 0.00001 2.07627 R3 2.07667 0.00001 -0.00000 0.00002 0.00002 2.07669 R4 2.06962 0.00001 0.00000 0.00002 0.00002 2.06964 R5 2.53607 0.00002 -0.00000 0.00004 0.00004 2.53611 R6 2.06282 0.00001 -0.00000 0.00002 0.00002 2.06285 R7 2.76504 -0.00004 0.00000 -0.00005 -0.00005 2.76499 R8 2.06260 0.00001 -0.00000 0.00002 0.00002 2.06262 R9 2.53440 0.00001 0.00000 -0.00000 -0.00000 2.53440 R10 2.06327 -0.00001 0.00000 -0.00002 -0.00002 2.06324 R11 2.82975 -0.00002 -0.00000 -0.00006 -0.00007 2.82968 R12 2.06006 -0.00001 0.00000 -0.00003 -0.00003 2.06003 R13 2.70040 0.00006 -0.00000 0.00018 0.00018 2.70058 R14 2.08755 0.00000 -0.00000 0.00000 0.00000 2.08756 R15 2.08294 -0.00000 0.00000 -0.00001 -0.00001 2.08294 R16 1.83208 0.00000 -0.00000 0.00001 0.00001 1.83209 A1 1.93976 0.00001 -0.00000 0.00008 0.00008 1.93984 A2 1.94379 -0.00000 0.00000 -0.00002 -0.00002 1.94377 A3 1.94740 0.00001 0.00000 0.00007 0.00007 1.94747 A4 1.85800 -0.00001 0.00000 -0.00004 -0.00004 1.85796 A5 1.88505 -0.00001 -0.00000 -0.00003 -0.00003 1.88502 A6 1.88623 -0.00001 0.00000 -0.00006 -0.00006 1.88617 A7 2.18368 0.00002 0.00000 0.00014 0.00014 2.18382 A8 2.02860 -0.00001 0.00000 -0.00003 -0.00002 2.02858 A9 2.07085 -0.00002 -0.00000 -0.00011 -0.00012 2.07073 A10 2.16652 0.00010 -0.00000 -0.00010 -0.00010 2.16642 A11 2.07169 0.00041 -0.00000 0.00022 0.00021 2.07190 A12 2.03630 -0.00013 0.00001 -0.00014 -0.00013 2.03616 A13 2.17463 0.00011 -0.00000 0.00001 0.00001 2.17463 A14 2.03267 -0.00012 0.00001 -0.00013 -0.00012 2.03255 A15 2.06867 0.00036 -0.00000 0.00013 0.00013 2.06880 A16 2.16961 -0.00001 0.00000 -0.00004 -0.00004 2.16957 A17 2.09800 0.00000 -0.00000 -0.00001 -0.00001 2.09799 A18 2.01516 0.00001 0.00000 0.00004 0.00004 2.01520 A19 1.89400 -0.00001 0.00000 -0.00004 -0.00004 1.89396 A20 1.91143 0.00001 0.00000 0.00004 0.00004 1.91146 A21 1.91915 0.00001 -0.00000 0.00008 0.00008 1.91923 A22 1.92177 -0.00000 0.00000 -0.00008 -0.00007 1.92170 A23 1.94689 -0.00000 -0.00000 -0.00003 -0.00003 1.94686 A24 1.87051 0.00000 -0.00000 0.00003 0.00003 1.87054 A25 1.87622 -0.00001 -0.00000 -0.00006 -0.00006 1.87616 D1 2.11203 -0.00000 -0.00001 -0.00035 -0.00036 2.11167 D2 -1.04171 -0.00000 -0.00001 -0.00032 -0.00033 -1.04204 D3 -2.10262 -0.00000 -0.00001 -0.00036 -0.00037 -2.10299 D4 1.02683 -0.00000 -0.00001 -0.00033 -0.00034 1.02649 D5 0.00685 -0.00001 -0.00000 -0.00041 -0.00041 0.00644 D6 3.13630 -0.00001 -0.00001 -0.00037 -0.00038 3.13592 D7 -3.04957 -0.00158 -0.00004 0.00018 0.00014 -3.04942 D8 -0.05417 0.00158 0.00000 -0.00002 -0.00002 -0.05419 D9 0.10444 -0.00158 -0.00004 0.00014 0.00011 0.10455 D10 3.09984 0.00158 0.00000 -0.00006 -0.00006 3.09978 D11 2.51327 0.00635 0.00000 0.00000 0.00000 2.51328 D12 -0.49716 0.00320 -0.00002 -0.00009 -0.00011 -0.49727 D13 -0.48483 0.00320 -0.00004 0.00018 0.00014 -0.48470 D14 2.78792 0.00005 -0.00006 0.00008 0.00002 2.78794 D15 -3.09508 -0.00160 -0.00000 -0.00048 -0.00048 -3.09555 D16 0.07898 -0.00160 -0.00002 -0.00022 -0.00023 0.07875 D17 -0.08714 0.00158 0.00002 -0.00040 -0.00038 -0.08752 D18 3.08692 0.00158 0.00001 -0.00014 -0.00013 3.08679 D19 2.22142 0.00000 -0.00001 0.00040 0.00039 2.22182 D20 -1.96342 -0.00000 -0.00000 0.00031 0.00030 -1.96312 D21 0.08761 0.00001 -0.00001 0.00041 0.00041 0.08801 D22 -0.95124 -0.00000 0.00000 0.00015 0.00015 -0.95108 D23 1.14710 -0.00001 0.00001 0.00005 0.00006 1.14716 D24 -3.08505 0.00000 0.00001 0.00016 0.00017 -3.08489 D25 2.95733 0.00000 0.00002 0.00043 0.00045 2.95778 D26 0.86544 0.00001 0.00001 0.00045 0.00047 0.86591 D27 -1.20901 0.00001 0.00002 0.00048 0.00050 -1.20851 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-5.964567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.342 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4632 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3411 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0918 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4974 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1401 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3707 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.578 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4556 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0054 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.073 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1156 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2301 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6508 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.1323 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.6989 -DE/DX = 0.0004 ! ! A12 A(4,3,13) 116.6711 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.597 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.4632 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.5262 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 124.3094 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2066 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4602 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5181 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.5168 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9594 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1094 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5487 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1724 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4995 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0102 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.6856 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.4712 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.833 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.3924 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.6966 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -174.7273 -DE/DX = -0.0016 ! ! D8 D(1,2,3,13) -3.1035 -DE/DX = 0.0016 ! ! D9 D(14,2,3,4) 5.9839 -DE/DX = -0.0016 ! ! D10 D(14,2,3,13) 177.6077 -DE/DX = 0.0016 ! ! D11 D(2,3,4,5) 144.0 -DE/DX = 0.0063 ! ! D12 D(2,3,4,12) -28.4852 -DE/DX = 0.0032 ! ! D13 D(13,3,4,5) -27.7789 -DE/DX = 0.0032 ! ! D14 D(13,3,4,12) 159.7358 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -177.3347 -DE/DX = -0.0016 ! ! D16 D(3,4,5,11) 4.5252 -DE/DX = -0.0016 ! ! D17 D(12,4,5,6) -4.9925 -DE/DX = 0.0016 ! ! D18 D(12,4,5,11) 176.8674 -DE/DX = 0.0016 ! ! D19 D(4,5,6,7) 127.2782 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.4958 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0196 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.502 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.724 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7606 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4427 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.586 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.2711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02941286 RMS(Int)= 0.01082593 Iteration 2 RMS(Cart)= 0.00055113 RMS(Int)= 0.01082218 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.01082218 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082218 Iteration 1 RMS(Cart)= 0.01478104 RMS(Int)= 0.00546331 Iteration 2 RMS(Cart)= 0.00744941 RMS(Int)= 0.00610859 Iteration 3 RMS(Cart)= 0.00375963 RMS(Int)= 0.00683776 Iteration 4 RMS(Cart)= 0.00189875 RMS(Int)= 0.00727811 Iteration 5 RMS(Cart)= 0.00095926 RMS(Int)= 0.00751539 Iteration 6 RMS(Cart)= 0.00048471 RMS(Int)= 0.00763867 Iteration 7 RMS(Cart)= 0.00024494 RMS(Int)= 0.00770179 Iteration 8 RMS(Cart)= 0.00012378 RMS(Int)= 0.00773388 Iteration 9 RMS(Cart)= 0.00006256 RMS(Int)= 0.00775015 Iteration 10 RMS(Cart)= 0.00003161 RMS(Int)= 0.00775839 Iteration 11 RMS(Cart)= 0.00001598 RMS(Int)= 0.00776256 Iteration 12 RMS(Cart)= 0.00000807 RMS(Int)= 0.00776466 Iteration 13 RMS(Cart)= 0.00000408 RMS(Int)= 0.00776573 Iteration 14 RMS(Cart)= 0.00000206 RMS(Int)= 0.00776626 Iteration 15 RMS(Cart)= 0.00000104 RMS(Int)= 0.00776654 Iteration 16 RMS(Cart)= 0.00000053 RMS(Int)= 0.00776667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153507 0.005108 -0.165936 2 6 0 0.343181 0.500669 1.236826 3 6 0 0.517849 -0.279931 2.314665 4 6 0 0.628600 0.221456 3.684783 5 6 0 0.261934 -0.461338 4.779470 6 6 0 0.362613 0.067095 6.176945 7 8 0 -0.912283 -0.072062 6.807752 8 1 0 -0.792277 0.113856 7.751695 9 1 0 1.126311 -0.504948 6.733798 10 1 0 0.692692 1.118644 6.158719 11 1 0 -0.111845 -1.481503 4.690035 12 1 0 0.978996 1.249272 3.798365 13 1 0 0.505246 -1.364337 2.191099 14 1 0 0.347238 1.584273 1.369175 15 1 0 -0.802990 0.350363 -0.582360 16 1 0 0.939121 0.384496 -0.834417 17 1 0 0.167522 -1.089107 -0.211869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499766 0.000000 3 C 2.523366 1.342231 0.000000 4 C 3.885943 2.480306 1.463174 0.000000 5 C 4.968537 3.671837 2.484686 1.341265 0.000000 6 C 6.346629 4.959147 3.880944 2.511065 1.497436 7 O 7.055082 5.739288 4.719779 3.494769 2.375763 8 H 7.974661 6.624380 5.606496 4.309321 3.205672 9 H 6.986618 5.642806 4.466497 3.173621 2.137393 10 H 6.444527 4.972834 4.094304 2.632378 2.141080 11 H 5.085359 4.007582 2.735447 2.111601 1.090159 12 H 4.236160 2.743383 2.180019 1.091826 2.098316 13 H 2.748584 2.101226 1.091496 2.181983 2.752140 14 H 2.210849 1.091663 2.097216 2.701569 3.977677 15 H 1.098861 2.155397 3.245711 4.502730 5.526494 16 H 1.099087 2.158399 3.245867 4.532789 5.717494 17 H 1.095269 2.157999 2.675980 4.136915 5.031547 6 7 8 9 10 6 C 0.000000 7 O 1.429211 0.000000 8 H 1.953407 0.969534 0.000000 9 H 1.104787 2.085360 2.258321 0.000000 10 H 1.102288 2.101183 2.398397 1.776173 0.000000 11 H 2.198674 2.666824 3.518796 2.581405 3.092745 12 H 2.726740 3.792001 4.478325 3.422829 2.381240 13 H 4.237489 4.999285 5.898208 4.664803 4.684265 14 H 5.041499 5.823054 6.648097 5.809560 4.824508 15 H 6.864916 7.402982 8.337417 7.614455 6.947623 16 H 7.042180 7.876477 8.763122 7.622600 7.035883 17 H 6.495522 7.174639 8.110900 7.035823 6.762718 11 12 13 14 15 11 H 0.000000 12 H 3.072806 0.000000 13 H 2.576667 3.104625 0.000000 14 H 4.542890 2.532254 3.065098 0.000000 15 H 5.624195 4.813965 3.513368 2.579543 0.000000 16 H 5.925036 4.712971 3.521422 2.577908 1.760582 17 H 4.925514 4.712588 2.442143 3.111102 1.775171 16 17 16 H 0.000000 17 H 1.776073 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4930886 0.7949081 0.7880540 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9125737971 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.68D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.035910 0.003438 0.011349 Rot= 0.999991 -0.000715 -0.001489 -0.003822 Ang= -0.48 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) = -309.829543582 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085710 0.000041611 0.000044295 2 6 0.004863444 0.000264100 -0.000623235 3 6 -0.003112273 -0.001189641 0.002133047 4 6 -0.002489164 0.002143461 -0.002029321 5 6 0.004554414 -0.001872691 0.000499076 6 6 -0.000134431 -0.000000003 -0.000113007 7 8 0.000055844 0.000007243 0.000070225 8 1 -0.000007435 0.000015459 -0.000011064 9 1 -0.000042613 -0.000004074 -0.000064679 10 1 -0.000028826 -0.000044106 0.000024464 11 1 -0.000262558 0.000175358 -0.000087294 12 1 -0.001509798 0.000408517 0.000068049 13 1 -0.001522206 0.000149117 -0.000068565 14 1 -0.000283076 -0.000082046 0.000115770 15 1 0.000073074 -0.000059313 -0.000021611 16 1 -0.000063438 -0.000004341 0.000082441 17 1 -0.000005249 0.000051349 -0.000018590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863444 RMS 0.001285328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004501074 RMS 0.000827571 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 22 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00264 0.00898 0.01352 0.01757 Eigenvalues --- 0.01959 0.02752 0.03046 0.03239 0.06985 Eigenvalues --- 0.07242 0.07407 0.07633 0.11759 0.12489 Eigenvalues --- 0.13692 0.13980 0.14492 0.15677 0.16051 Eigenvalues --- 0.16171 0.17001 0.17602 0.17675 0.20071 Eigenvalues --- 0.21002 0.22247 0.24520 0.32161 0.33139 Eigenvalues --- 0.33572 0.33803 0.33895 0.34210 0.34416 Eigenvalues --- 0.34718 0.34773 0.34973 0.35718 0.37061 Eigenvalues --- 0.42477 0.53759 0.60231 0.628531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.48359689D-04 EMin= 2.29861776D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02498281 RMS(Int)= 0.00037007 Iteration 2 RMS(Cart)= 0.00042486 RMS(Int)= 0.00008726 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008726 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000362 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000385 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83415 -0.00008 0.00000 0.00014 0.00014 2.83428 R2 2.07655 -0.00007 0.00000 -0.00022 -0.00022 2.07632 R3 2.07697 -0.00010 0.00000 -0.00034 -0.00034 2.07663 R4 2.06976 -0.00005 0.00000 -0.00026 -0.00026 2.06950 R5 2.53645 -0.00012 0.00000 0.00063 0.00063 2.53707 R6 2.06294 -0.00007 0.00000 -0.00023 -0.00023 2.06271 R7 2.76500 -0.00124 0.00000 -0.00606 -0.00606 2.75894 R8 2.06263 -0.00012 0.00000 -0.00026 -0.00026 2.06237 R9 2.53462 0.00001 0.00000 0.00094 0.00094 2.53557 R10 2.06325 -0.00009 0.00000 -0.00006 -0.00006 2.06320 R11 2.82974 -0.00011 0.00000 -0.00032 -0.00032 2.82942 R12 2.06010 -0.00007 0.00000 0.00003 0.00003 2.06014 R13 2.70082 -0.00002 0.00000 -0.00091 -0.00091 2.69990 R14 2.08774 -0.00006 0.00000 -0.00016 -0.00016 2.08759 R15 2.08302 -0.00005 0.00000 -0.00007 -0.00007 2.08295 R16 1.83215 -0.00001 0.00000 -0.00007 -0.00007 1.83209 A1 1.93983 0.00009 0.00000 -0.00005 -0.00005 1.93978 A2 1.94381 -0.00007 0.00000 -0.00002 -0.00002 1.94378 A3 1.94735 0.00003 0.00000 -0.00002 -0.00002 1.94733 A4 1.85797 -0.00002 0.00000 -0.00005 -0.00005 1.85792 A5 1.88508 -0.00005 0.00000 -0.00000 -0.00000 1.88508 A6 1.88620 0.00001 0.00000 0.00015 0.00015 1.88635 A7 2.18386 0.00008 0.00000 -0.00010 -0.00010 2.18376 A8 2.02846 0.00005 0.00000 0.00034 0.00034 2.02879 A9 2.07081 -0.00012 0.00000 -0.00022 -0.00022 2.07059 A10 2.16822 -0.00016 0.00000 -0.00042 -0.00069 2.16753 A11 2.07759 -0.00002 0.00000 -0.00361 -0.00388 2.07372 A12 2.03457 0.00028 0.00000 0.00101 0.00073 2.03530 A13 2.17623 -0.00020 0.00000 -0.00087 -0.00118 2.17505 A14 2.03117 0.00024 0.00000 0.00064 0.00033 2.03150 A15 2.07379 0.00005 0.00000 -0.00248 -0.00279 2.07100 A16 2.16960 0.00011 0.00000 0.00089 0.00089 2.17048 A17 2.09804 -0.00012 0.00000 -0.00073 -0.00073 2.09731 A18 2.01512 0.00002 0.00000 -0.00006 -0.00006 2.01506 A19 1.89396 0.00015 0.00000 0.00054 0.00054 1.89451 A20 1.91149 -0.00009 0.00000 -0.00032 -0.00032 1.91118 A21 1.91915 -0.00000 0.00000 -0.00008 -0.00008 1.91907 A22 1.92170 -0.00003 0.00000 0.00013 0.00013 1.92183 A23 1.94690 -0.00006 0.00000 -0.00001 -0.00001 1.94689 A24 1.87055 0.00003 0.00000 -0.00028 -0.00028 1.87027 A25 1.87615 0.00001 0.00000 0.00021 0.00021 1.87636 D1 2.11166 -0.00006 0.00000 0.00097 0.00097 2.11263 D2 -1.04204 0.00007 0.00000 0.00260 0.00260 -1.03944 D3 -2.10297 -0.00007 0.00000 0.00086 0.00086 -2.10211 D4 1.02652 0.00006 0.00000 0.00249 0.00249 1.02901 D5 0.00644 -0.00009 0.00000 0.00102 0.00102 0.00745 D6 3.13592 0.00004 0.00000 0.00265 0.00265 3.13857 D7 -3.08096 -0.00089 0.00000 0.02159 0.02155 -3.05942 D8 -0.02262 0.00077 0.00000 -0.02322 -0.02318 -0.04580 D9 0.07301 -0.00102 0.00000 0.01992 0.01987 0.09288 D10 3.13135 0.00064 0.00000 -0.02490 -0.02485 3.10650 D11 2.63894 0.00450 0.00000 0.00000 0.00000 2.63894 D12 -0.43383 0.00295 0.00000 0.04689 0.04690 -0.38693 D13 -0.42128 0.00289 0.00000 0.04400 0.04403 -0.37725 D14 2.78914 0.00134 0.00000 0.09090 0.09093 2.88007 D15 -3.12713 -0.00082 0.00000 0.02633 0.02629 -3.10084 D16 0.04717 -0.00097 0.00000 0.02249 0.02246 0.06963 D17 -0.05592 0.00077 0.00000 -0.02151 -0.02148 -0.07740 D18 3.11838 0.00062 0.00000 -0.02534 -0.02531 3.09308 D19 2.22182 -0.00006 0.00000 -0.00131 -0.00131 2.22051 D20 -1.96310 -0.00006 0.00000 -0.00101 -0.00101 -1.96411 D21 0.08802 -0.00008 0.00000 -0.00159 -0.00159 0.08643 D22 -0.95108 0.00008 0.00000 0.00235 0.00235 -0.94874 D23 1.14718 0.00008 0.00000 0.00265 0.00265 1.14983 D24 -3.08489 0.00006 0.00000 0.00207 0.00207 -3.08282 D25 2.95777 -0.00002 0.00000 -0.00245 -0.00245 2.95533 D26 0.86587 0.00001 0.00000 -0.00247 -0.00247 0.86339 D27 -1.20859 0.00004 0.00000 -0.00219 -0.00219 -1.21079 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.079459 0.001800 NO RMS Displacement 0.025045 0.001200 NO Predicted change in Energy=-1.267210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142747 0.006142 -0.159362 2 6 0 0.362893 0.500294 1.239517 3 6 0 0.537480 -0.282057 2.316512 4 6 0 0.652166 0.217527 3.683542 5 6 0 0.285117 -0.465973 4.778271 6 6 0 0.358818 0.071025 6.173982 7 8 0 -0.920648 -0.086919 6.789841 8 1 0 -0.815132 0.103661 7.734548 9 1 0 1.125482 -0.484729 6.742959 10 1 0 0.670979 1.127968 6.154381 11 1 0 -0.071826 -1.492211 4.689322 12 1 0 0.962138 1.258388 3.795544 13 1 0 0.478596 -1.365040 2.195086 14 1 0 0.389286 1.583671 1.370119 15 1 0 -0.811996 0.370760 -0.562794 16 1 0 0.926397 0.367571 -0.839700 17 1 0 0.132921 -1.088075 -0.203024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499837 0.000000 3 C 2.523653 1.342562 0.000000 4 C 3.882280 2.477275 1.459968 0.000000 5 C 4.962195 3.669128 2.481485 1.341764 0.000000 6 C 6.337361 4.953104 3.877713 2.511933 1.497267 7 O 7.030710 5.726988 4.709021 3.495072 2.375702 8 H 7.952412 6.612903 5.597629 4.310056 3.205402 9 H 6.989189 5.642667 4.469928 3.174465 2.136952 10 H 6.434351 4.964351 4.090871 2.633307 2.140845 11 H 5.079453 4.007519 2.732389 2.111626 1.090177 12 H 4.228569 2.732595 2.177347 1.091796 2.097029 13 H 2.745243 2.099040 1.091359 2.179483 2.742007 14 H 2.211038 1.091540 2.097275 2.699515 3.978366 15 H 1.098744 2.155334 3.246176 4.494287 5.516407 16 H 1.098908 2.158309 3.245759 4.534031 5.715561 17 H 1.095132 2.157945 2.676078 4.132748 5.022298 6 7 8 9 10 6 C 0.000000 7 O 1.428728 0.000000 8 H 1.953098 0.969498 0.000000 9 H 1.104704 2.084970 2.257307 0.000000 10 H 1.102251 2.100723 2.398887 1.775891 0.000000 11 H 2.198494 2.665994 3.517487 2.581859 3.092490 12 H 2.725949 3.784250 4.473012 3.428177 2.380315 13 H 4.231813 4.970236 5.875070 4.677239 4.682747 14 H 5.036480 5.820669 6.644321 5.804109 4.814164 15 H 6.844326 7.367666 8.301640 7.606557 6.920478 16 H 7.042856 7.863080 8.753303 7.633006 7.039930 17 H 6.485426 7.142302 8.082331 7.042435 6.754032 11 12 13 14 15 11 H 0.000000 12 H 3.071436 0.000000 13 H 2.557411 3.110893 0.000000 14 H 4.548712 2.513295 3.063241 0.000000 15 H 5.621675 4.788584 3.504929 2.578834 0.000000 16 H 5.918220 4.720203 3.523123 2.578893 1.760312 17 H 4.913277 4.709780 2.438674 3.111065 1.774965 16 17 16 H 0.000000 17 H 1.775913 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2370173 0.7986451 0.7907993 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0720982700 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.66D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.017929 -0.001308 -0.003746 Rot= 0.999999 -0.000325 0.000550 -0.001545 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) = -309.829662216 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042778 0.000126476 0.000233225 2 6 0.005187734 0.000285022 -0.000802159 3 6 -0.005284778 -0.001695834 0.001143081 4 6 -0.004802255 0.003412504 -0.000826845 5 6 0.004764353 -0.002068441 0.000366419 6 6 0.000327662 0.000037070 -0.000170885 7 8 -0.000221468 -0.000069746 0.000069155 8 1 0.000011142 0.000020925 0.000000420 9 1 -0.000000649 -0.000017999 0.000027816 10 1 -0.000004403 0.000006553 0.000019967 11 1 -0.000024326 0.000063632 -0.000018698 12 1 0.000018903 -0.000043841 0.000006621 13 1 0.000039145 -0.000038270 0.000001815 14 1 -0.000004706 0.000022087 0.000026063 15 1 -0.000002522 -0.000016468 -0.000030340 16 1 0.000022198 0.000007824 -0.000014789 17 1 0.000016748 -0.000031494 -0.000030866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005284778 RMS 0.001550064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005442682 RMS 0.000938936 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 22 out of 51 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= -1.19D-04 DEPred=-1.27D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.5202D+00 3.8938D-01 Trust test= 9.36D-01 RLast= 1.30D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00264 0.00903 0.01442 0.01761 Eigenvalues --- 0.01976 0.02766 0.03032 0.03222 0.06985 Eigenvalues --- 0.07242 0.07410 0.07633 0.11757 0.12513 Eigenvalues --- 0.13727 0.13981 0.14478 0.15668 0.16051 Eigenvalues --- 0.16167 0.16989 0.17603 0.17673 0.20085 Eigenvalues --- 0.20992 0.22247 0.24533 0.32163 0.33140 Eigenvalues --- 0.33574 0.33805 0.33898 0.34210 0.34409 Eigenvalues --- 0.34716 0.34774 0.34962 0.35723 0.36998 Eigenvalues --- 0.42455 0.53759 0.60233 0.628631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22302912D-06 EMin= 2.29847209D-03 Quartic linear search produced a step of -0.05062. Iteration 1 RMS(Cart)= 0.00256291 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83428 -0.00017 -0.00001 -0.00060 -0.00061 2.83367 R2 2.07632 0.00001 0.00001 0.00002 0.00003 2.07635 R3 2.07663 0.00003 0.00002 0.00006 0.00007 2.07671 R4 2.06950 0.00003 0.00001 0.00009 0.00010 2.06960 R5 2.53707 0.00005 -0.00003 0.00011 0.00007 2.53715 R6 2.06271 0.00002 0.00001 0.00007 0.00009 2.06280 R7 2.75894 -0.00003 0.00031 -0.00014 0.00017 2.75911 R8 2.06237 0.00004 0.00001 0.00005 0.00007 2.06244 R9 2.53557 -0.00005 -0.00005 -0.00009 -0.00013 2.53543 R10 2.06320 -0.00004 0.00000 -0.00012 -0.00012 2.06308 R11 2.82942 -0.00005 0.00002 -0.00023 -0.00021 2.82921 R12 2.06014 -0.00005 -0.00000 -0.00014 -0.00014 2.05999 R13 2.69990 0.00022 0.00005 0.00057 0.00061 2.70052 R14 2.08759 0.00002 0.00001 0.00003 0.00004 2.08763 R15 2.08295 0.00000 0.00000 0.00003 0.00004 2.08299 R16 1.83209 0.00001 0.00000 0.00002 0.00002 1.83211 A1 1.93978 0.00005 0.00000 0.00037 0.00037 1.94015 A2 1.94378 -0.00002 0.00000 -0.00019 -0.00019 1.94359 A3 1.94733 0.00003 0.00000 0.00021 0.00021 1.94754 A4 1.85792 -0.00001 0.00000 -0.00011 -0.00011 1.85781 A5 1.88508 -0.00002 0.00000 -0.00009 -0.00009 1.88499 A6 1.88635 -0.00002 -0.00001 -0.00022 -0.00022 1.88612 A7 2.18376 0.00009 0.00001 0.00051 0.00051 2.18427 A8 2.02879 -0.00002 -0.00002 -0.00002 -0.00003 2.02876 A9 2.07059 -0.00007 0.00001 -0.00048 -0.00047 2.07012 A10 2.16753 0.00001 0.00004 -0.00043 -0.00038 2.16714 A11 2.07372 0.00033 0.00020 0.00013 0.00034 2.07405 A12 2.03530 -0.00005 -0.00004 0.00024 0.00021 2.03551 A13 2.17505 0.00007 0.00006 -0.00007 0.00000 2.17505 A14 2.03150 -0.00006 -0.00002 0.00030 0.00030 2.03180 A15 2.07100 0.00026 0.00014 -0.00015 0.00001 2.07101 A16 2.17048 -0.00002 -0.00004 -0.00007 -0.00011 2.17037 A17 2.09731 -0.00001 0.00004 -0.00014 -0.00010 2.09721 A18 2.01506 0.00003 0.00000 0.00020 0.00020 2.01526 A19 1.89451 -0.00007 -0.00003 -0.00014 -0.00017 1.89434 A20 1.91118 0.00003 0.00002 0.00010 0.00011 1.91129 A21 1.91907 0.00003 0.00000 0.00027 0.00028 1.91934 A22 1.92183 -0.00000 -0.00001 -0.00020 -0.00021 1.92162 A23 1.94689 0.00001 0.00000 -0.00002 -0.00002 1.94686 A24 1.87027 -0.00001 0.00001 0.00000 0.00002 1.87029 A25 1.87636 -0.00003 -0.00001 -0.00008 -0.00010 1.87627 D1 2.11263 -0.00000 -0.00005 -0.00094 -0.00099 2.11164 D2 -1.03944 0.00000 -0.00013 -0.00041 -0.00054 -1.03998 D3 -2.10211 -0.00000 -0.00004 -0.00096 -0.00100 -2.10311 D4 1.02901 0.00000 -0.00013 -0.00043 -0.00055 1.02845 D5 0.00745 -0.00003 -0.00005 -0.00122 -0.00127 0.00618 D6 3.13857 -0.00002 -0.00013 -0.00069 -0.00082 3.13774 D7 -3.05942 -0.00137 -0.00109 0.00006 -0.00102 -3.06044 D8 -0.04580 0.00136 0.00117 -0.00058 0.00059 -0.04521 D9 0.09288 -0.00138 -0.00101 -0.00048 -0.00149 0.09140 D10 3.10650 0.00136 0.00126 -0.00113 0.00013 3.10663 D11 2.63894 0.00544 -0.00000 0.00000 0.00000 2.63894 D12 -0.38693 0.00269 -0.00237 -0.00082 -0.00320 -0.39013 D13 -0.37725 0.00274 -0.00223 0.00064 -0.00159 -0.37884 D14 2.88007 -0.00002 -0.00460 -0.00019 -0.00479 2.87528 D15 -3.10084 -0.00147 -0.00133 -0.00263 -0.00396 -3.10481 D16 0.06963 -0.00145 -0.00114 -0.00220 -0.00334 0.06629 D17 -0.07740 0.00132 0.00109 -0.00176 -0.00068 -0.07808 D18 3.09308 0.00134 0.00128 -0.00133 -0.00005 3.09302 D19 2.22051 0.00001 0.00007 0.00129 0.00136 2.22187 D20 -1.96411 -0.00001 0.00005 0.00102 0.00107 -1.96304 D21 0.08643 0.00002 0.00008 0.00124 0.00132 0.08775 D22 -0.94874 -0.00000 -0.00012 0.00087 0.00076 -0.94798 D23 1.14983 -0.00003 -0.00013 0.00060 0.00047 1.15029 D24 -3.08282 0.00000 -0.00010 0.00082 0.00072 -3.08210 D25 2.95533 0.00001 0.00012 0.00093 0.00105 2.95638 D26 0.86339 0.00001 0.00013 0.00102 0.00114 0.86453 D27 -1.21079 0.00001 0.00011 0.00116 0.00127 -1.20952 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009167 0.001800 NO RMS Displacement 0.002562 0.001200 NO Predicted change in Energy=-9.596760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144068 0.006175 -0.159837 2 6 0 0.361768 0.499751 1.239282 3 6 0 0.536203 -0.282416 2.316484 4 6 0 0.649654 0.217915 3.683440 5 6 0 0.282391 -0.465296 4.778192 6 6 0 0.359413 0.070754 6.173967 7 8 0 -0.919460 -0.086057 6.792095 8 1 0 -0.812171 0.104758 7.736567 9 1 0 1.126226 -0.486445 6.741370 10 1 0 0.672910 1.127328 6.154695 11 1 0 -0.076677 -1.490696 4.689056 12 1 0 0.961779 1.258053 3.795556 13 1 0 0.479693 -1.365576 2.195185 14 1 0 0.386042 1.583143 1.370552 15 1 0 -0.811098 0.368663 -0.564225 16 1 0 0.927595 0.370027 -0.839088 17 1 0 0.137077 -1.088076 -0.204546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499514 0.000000 3 C 2.523731 1.342601 0.000000 4 C 3.882168 2.477139 1.460059 0.000000 5 C 4.962413 3.668991 2.481506 1.341693 0.000000 6 C 6.337793 4.953299 3.877650 2.511698 1.497155 7 O 7.033417 5.728739 4.710479 3.495462 2.375727 8 H 7.954703 6.614293 5.598689 4.310171 3.205466 9 H 6.988131 5.641804 4.468711 3.173986 2.136955 10 H 6.435058 4.965073 4.091202 2.633378 2.140962 11 H 5.079479 4.006876 2.732153 2.111438 1.090101 12 H 4.228591 2.733052 2.177571 1.091733 2.096920 13 H 2.745992 2.099309 1.091394 2.179732 2.742509 14 H 2.210762 1.091585 2.097056 2.698664 3.977292 15 H 1.098759 2.155328 3.246168 4.494349 5.516577 16 H 1.098947 2.157918 3.245998 4.533613 5.715582 17 H 1.095187 2.157850 2.676561 4.133373 5.023608 6 7 8 9 10 6 C 0.000000 7 O 1.429051 0.000000 8 H 1.953326 0.969509 0.000000 9 H 1.104726 2.085118 2.257725 0.000000 10 H 1.102271 2.101006 2.398632 1.775936 0.000000 11 H 2.198468 2.665721 3.517634 2.582148 3.092577 12 H 2.725687 3.784831 4.473093 3.427556 2.380351 13 H 4.231810 4.972563 5.876879 4.675326 4.682908 14 H 5.035954 5.820970 6.644357 5.803168 4.814362 15 H 6.845589 7.371157 8.304986 7.606324 6.922553 16 H 7.042396 7.864769 8.754371 7.631274 7.039274 17 H 6.486736 7.146559 8.086111 7.041741 6.755374 11 12 13 14 15 11 H 0.000000 12 H 3.071214 0.000000 13 H 2.558240 3.110791 0.000000 14 H 4.546984 2.513523 3.063287 0.000000 15 H 5.620814 4.789760 3.505435 2.579044 0.000000 16 H 5.918718 4.719077 3.524166 2.578263 1.760286 17 H 4.914787 4.710124 2.439897 3.111001 1.774964 16 17 16 H 0.000000 17 H 1.775845 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2686225 0.7982858 0.7905392 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0641103362 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.66D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.001328 -0.000133 0.000419 Rot= 1.000000 0.000031 -0.000046 0.000127 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) = -309.829663258 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008314 0.000017128 0.000048004 2 6 0.005143323 0.000359610 -0.000592766 3 6 -0.005299315 -0.001610502 0.001079831 4 6 -0.004627597 0.003290229 -0.000858630 5 6 0.004772347 -0.002047393 0.000371103 6 6 0.000092175 0.000025390 -0.000041195 7 8 -0.000068185 -0.000025545 0.000021564 8 1 0.000011105 0.000016361 -0.000001445 9 1 -0.000007654 -0.000011715 0.000000655 10 1 -0.000016850 -0.000013372 0.000006612 11 1 -0.000000116 0.000003636 0.000004782 12 1 -0.000008300 0.000004158 -0.000014064 13 1 -0.000001461 -0.000002560 0.000004654 14 1 0.000008199 0.000002796 0.000004511 15 1 -0.000000402 -0.000005630 -0.000006070 16 1 0.000003263 0.000002354 -0.000013559 17 1 0.000007785 -0.000004945 -0.000013987 ------------------------------------------------------------------- Cartesian Forces: Max 0.005299315 RMS 0.001526759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005400950 RMS 0.000930542 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 22 out of 51 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-06 DEPred=-9.60D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-03 DXNew= 1.5202D+00 2.7479D-02 Trust test= 1.09D+00 RLast= 9.16D-03 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00263 0.00847 0.01537 0.01753 Eigenvalues --- 0.01969 0.02791 0.03003 0.03187 0.06982 Eigenvalues --- 0.07235 0.07333 0.07612 0.11738 0.12350 Eigenvalues --- 0.13726 0.13992 0.14423 0.15640 0.15930 Eigenvalues --- 0.16168 0.16942 0.17568 0.17733 0.20053 Eigenvalues --- 0.20848 0.22248 0.24521 0.31873 0.33147 Eigenvalues --- 0.33527 0.33790 0.33894 0.34219 0.34338 Eigenvalues --- 0.34713 0.34800 0.34952 0.35753 0.36969 Eigenvalues --- 0.41669 0.53759 0.60543 0.628211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.53224743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13006 -0.13006 Iteration 1 RMS(Cart)= 0.00039017 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83367 -0.00002 -0.00008 -0.00001 -0.00009 2.83359 R2 2.07635 0.00000 0.00000 0.00000 0.00001 2.07636 R3 2.07671 0.00001 0.00001 0.00003 0.00004 2.07675 R4 2.06960 0.00001 0.00001 0.00001 0.00002 2.06962 R5 2.53715 0.00001 0.00001 0.00002 0.00003 2.53717 R6 2.06280 0.00000 0.00001 0.00000 0.00001 2.06281 R7 2.75911 -0.00004 0.00002 -0.00012 -0.00009 2.75902 R8 2.06244 0.00000 0.00001 -0.00001 -0.00000 2.06243 R9 2.53543 0.00003 -0.00002 0.00006 0.00005 2.53548 R10 2.06308 0.00000 -0.00002 0.00001 -0.00001 2.06307 R11 2.82921 -0.00002 -0.00003 -0.00005 -0.00007 2.82914 R12 2.05999 -0.00000 -0.00002 -0.00000 -0.00002 2.05997 R13 2.70052 0.00006 0.00008 0.00013 0.00021 2.70073 R14 2.08763 0.00000 0.00001 -0.00000 0.00000 2.08763 R15 2.08299 -0.00002 0.00000 -0.00006 -0.00005 2.08294 R16 1.83211 0.00000 0.00000 0.00001 0.00001 1.83212 A1 1.94015 0.00001 0.00005 0.00003 0.00008 1.94023 A2 1.94359 0.00000 -0.00002 0.00004 0.00002 1.94361 A3 1.94754 0.00001 0.00003 0.00009 0.00012 1.94765 A4 1.85781 -0.00001 -0.00001 -0.00006 -0.00008 1.85774 A5 1.88499 -0.00001 -0.00001 -0.00003 -0.00004 1.88495 A6 1.88612 -0.00001 -0.00003 -0.00008 -0.00011 1.88602 A7 2.18427 0.00002 0.00007 0.00006 0.00013 2.18440 A8 2.02876 -0.00000 -0.00000 0.00001 0.00000 2.02876 A9 2.07012 -0.00001 -0.00006 -0.00007 -0.00013 2.06999 A10 2.16714 0.00008 -0.00005 -0.00005 -0.00010 2.16704 A11 2.07405 0.00029 0.00004 0.00003 0.00007 2.07412 A12 2.03551 -0.00009 0.00003 0.00001 0.00004 2.03555 A13 2.17505 0.00007 0.00000 -0.00005 -0.00005 2.17501 A14 2.03180 -0.00009 0.00004 -0.00008 -0.00005 2.03175 A15 2.07101 0.00027 0.00000 0.00009 0.00009 2.07110 A16 2.17037 -0.00000 -0.00001 -0.00000 -0.00002 2.17035 A17 2.09721 0.00001 -0.00001 0.00004 0.00002 2.09723 A18 2.01526 -0.00000 0.00003 -0.00004 -0.00001 2.01525 A19 1.89434 0.00000 -0.00002 -0.00000 -0.00003 1.89431 A20 1.91129 -0.00000 0.00001 0.00001 0.00002 1.91131 A21 1.91934 0.00001 0.00004 0.00004 0.00007 1.91942 A22 1.92162 -0.00000 -0.00003 -0.00006 -0.00008 1.92153 A23 1.94686 -0.00001 -0.00000 -0.00008 -0.00008 1.94678 A24 1.87029 0.00001 0.00000 0.00010 0.00010 1.87039 A25 1.87627 -0.00003 -0.00001 -0.00014 -0.00016 1.87611 D1 2.11164 -0.00000 -0.00013 -0.00049 -0.00062 2.11103 D2 -1.03998 -0.00000 -0.00007 -0.00060 -0.00067 -1.04065 D3 -2.10311 -0.00000 -0.00013 -0.00052 -0.00065 -2.10376 D4 1.02845 -0.00001 -0.00007 -0.00063 -0.00071 1.02775 D5 0.00618 -0.00001 -0.00017 -0.00053 -0.00070 0.00548 D6 3.13774 -0.00001 -0.00011 -0.00064 -0.00075 3.13699 D7 -3.06044 -0.00136 -0.00013 -0.00002 -0.00015 -3.06059 D8 -0.04521 0.00135 0.00008 -0.00013 -0.00005 -0.04526 D9 0.09140 -0.00135 -0.00019 0.00010 -0.00010 0.09130 D10 3.10663 0.00135 0.00002 -0.00001 0.00001 3.10663 D11 2.63894 0.00540 0.00000 0.00000 0.00000 2.63894 D12 -0.39013 0.00273 -0.00042 0.00049 0.00007 -0.39006 D13 -0.37884 0.00272 -0.00021 0.00011 -0.00010 -0.37894 D14 2.87528 0.00005 -0.00062 0.00059 -0.00003 2.87525 D15 -3.10481 -0.00136 -0.00052 0.00018 -0.00034 -3.10514 D16 0.06629 -0.00136 -0.00043 0.00037 -0.00006 0.06623 D17 -0.07808 0.00135 -0.00009 -0.00032 -0.00041 -0.07849 D18 3.09302 0.00135 -0.00001 -0.00013 -0.00014 3.09288 D19 2.22187 0.00000 0.00018 0.00021 0.00039 2.22226 D20 -1.96304 -0.00000 0.00014 0.00015 0.00028 -1.96276 D21 0.08775 0.00001 0.00017 0.00029 0.00046 0.08821 D22 -0.94798 -0.00000 0.00010 0.00003 0.00013 -0.94785 D23 1.15029 -0.00001 0.00006 -0.00004 0.00002 1.15032 D24 -3.08210 0.00000 0.00009 0.00011 0.00020 -3.08190 D25 2.95638 0.00001 0.00014 0.00070 0.00084 2.95722 D26 0.86453 0.00001 0.00015 0.00073 0.00088 0.86541 D27 -1.20952 0.00001 0.00017 0.00069 0.00086 -1.20866 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-6.147103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3426 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4601 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3417 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4972 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4291 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1626 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3595 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5857 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4448 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0021 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0669 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1494 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2392 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.609 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.1681 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.8346 -DE/DX = 0.0003 ! ! A12 A(4,3,13) 116.6264 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.6214 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.4135 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.6603 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 124.3532 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1614 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4658 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5376 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.5089 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9703 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1006 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5471 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1595 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5023 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.9882 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.5863 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.4994 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.9261 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.3539 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.7794 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -175.3503 -DE/DX = -0.0014 ! ! D8 D(1,2,3,13) -2.5904 -DE/DX = 0.0014 ! ! D9 D(14,2,3,4) 5.2366 -DE/DX = -0.0014 ! ! D10 D(14,2,3,13) 177.9965 -DE/DX = 0.0014 ! ! D11 D(2,3,4,5) 151.2 -DE/DX = 0.0054 ! ! D12 D(2,3,4,12) -22.3527 -DE/DX = 0.0027 ! ! D13 D(13,3,4,5) -21.7059 -DE/DX = 0.0027 ! ! D14 D(13,3,4,12) 164.7414 -DE/DX = 0.0001 ! ! D15 D(3,4,5,6) -177.8923 -DE/DX = -0.0014 ! ! D16 D(3,4,5,11) 3.7983 -DE/DX = -0.0014 ! ! D17 D(12,4,5,6) -4.4734 -DE/DX = 0.0013 ! ! D18 D(12,4,5,11) 177.2172 -DE/DX = 0.0014 ! ! D19 D(4,5,6,7) 127.3036 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.474 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0275 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.3154 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.907 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.5914 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.388 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.5341 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.3001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02936615 RMS(Int)= 0.01083166 Iteration 2 RMS(Cart)= 0.00055884 RMS(Int)= 0.01082791 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.01082791 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01082791 Iteration 1 RMS(Cart)= 0.01477753 RMS(Int)= 0.00547108 Iteration 2 RMS(Cart)= 0.00745586 RMS(Int)= 0.00611714 Iteration 3 RMS(Cart)= 0.00376624 RMS(Int)= 0.00684801 Iteration 4 RMS(Cart)= 0.00190356 RMS(Int)= 0.00728976 Iteration 5 RMS(Cart)= 0.00096238 RMS(Int)= 0.00752798 Iteration 6 RMS(Cart)= 0.00048662 RMS(Int)= 0.00765183 Iteration 7 RMS(Cart)= 0.00024607 RMS(Int)= 0.00771528 Iteration 8 RMS(Cart)= 0.00012444 RMS(Int)= 0.00774757 Iteration 9 RMS(Cart)= 0.00006293 RMS(Int)= 0.00776396 Iteration 10 RMS(Cart)= 0.00003182 RMS(Int)= 0.00777225 Iteration 11 RMS(Cart)= 0.00001609 RMS(Int)= 0.00777645 Iteration 12 RMS(Cart)= 0.00000814 RMS(Int)= 0.00777858 Iteration 13 RMS(Cart)= 0.00000412 RMS(Int)= 0.00777965 Iteration 14 RMS(Cart)= 0.00000208 RMS(Int)= 0.00778019 Iteration 15 RMS(Cart)= 0.00000105 RMS(Int)= 0.00778047 Iteration 16 RMS(Cart)= 0.00000053 RMS(Int)= 0.00778061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179590 0.001796 -0.175903 2 6 0 0.355630 0.502752 1.226456 3 6 0 0.455111 -0.273062 2.317932 4 6 0 0.567015 0.237241 3.681275 5 6 0 0.259298 -0.460261 4.785508 6 6 0 0.371409 0.072747 6.180066 7 8 0 -0.879297 -0.123547 6.843447 8 1 0 -0.743390 0.067666 7.784188 9 1 0 1.174168 -0.464001 6.716837 10 1 0 0.653163 1.138106 6.154380 11 1 0 -0.073025 -1.495350 4.704734 12 1 0 0.882139 1.277344 3.784997 13 1 0 0.394387 -1.357016 2.206126 14 1 0 0.414315 1.586009 1.348073 15 1 0 -0.743901 0.393829 -0.624317 16 1 0 1.003984 0.329754 -0.824657 17 1 0 0.134820 -1.092003 -0.210397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499519 0.000000 3 C 2.524019 1.342797 0.000000 4 C 3.883730 2.478168 1.460012 0.000000 5 C 4.983518 3.688296 2.482402 1.341838 0.000000 6 C 6.359259 4.972264 3.878488 2.511828 1.497150 7 O 7.099876 5.785144 4.720518 3.495900 2.375897 8 H 8.013694 6.663408 5.606466 4.310431 3.205647 9 H 6.979686 5.634616 4.461375 3.174116 2.137061 10 H 6.448872 4.977613 4.092548 2.633482 2.140961 11 H 5.111348 4.034176 2.733082 2.111632 1.090125 12 H 4.220110 2.724580 2.176785 1.091731 2.099577 13 H 2.750740 2.102378 1.091396 2.178881 2.734160 14 H 2.210730 1.091641 2.097245 2.699319 4.003400 15 H 1.098909 2.155503 3.246414 4.503459 5.567952 16 H 1.099119 2.158090 3.246615 4.528015 5.714248 17 H 1.095258 2.157903 2.676883 4.135069 5.037228 6 7 8 9 10 6 C 0.000000 7 O 1.429291 0.000000 8 H 1.953461 0.969550 0.000000 9 H 1.104827 2.085344 2.258083 0.000000 10 H 1.102286 2.101194 2.398433 1.776106 0.000000 11 H 2.198422 2.665711 3.517876 2.582195 3.092558 12 H 2.729149 3.797272 4.483213 3.422463 2.384490 13 H 4.223382 4.964722 5.868478 4.663909 4.677746 14 H 5.063592 5.898742 6.713362 5.796856 4.833037 15 H 6.902655 7.486890 8.414829 7.635929 6.961068 16 H 7.037922 7.908985 8.788300 7.585060 7.034448 17 H 6.500049 7.191875 8.125853 7.032866 6.764056 11 12 13 14 15 11 H 0.000000 12 H 3.073449 0.000000 13 H 2.545712 3.109757 0.000000 14 H 4.582515 2.500546 3.065623 0.000000 15 H 5.693668 4.781909 3.517466 2.579356 0.000000 16 H 5.921580 4.707619 3.521710 2.578108 1.760495 17 H 4.936031 4.704834 2.444830 3.111060 1.775155 16 17 16 H 0.000000 17 H 1.775993 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1714432 0.7888097 0.7822508 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8195267854 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.60D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.036177 0.002930 0.010805 Rot= 0.999991 -0.000657 -0.001516 -0.004021 Ang= -0.50 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) = -309.830792884 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044858 0.000038456 0.000016672 2 6 0.003913801 -0.000066565 -0.000386980 3 6 -0.002218273 -0.000532892 0.001551338 4 6 -0.001782283 0.001251242 -0.001505516 5 6 0.003742440 -0.001286704 0.000327374 6 6 -0.000102088 -0.000010514 -0.000081964 7 8 0.000059914 0.000007090 0.000055651 8 1 -0.000006888 0.000015976 -0.000012413 9 1 -0.000048571 -0.000002125 -0.000064054 10 1 -0.000028673 -0.000046366 0.000023116 11 1 -0.000295698 0.000161982 -0.000073943 12 1 -0.001435277 0.000357121 0.000068911 13 1 -0.001432625 0.000185255 -0.000070275 14 1 -0.000317749 -0.000057849 0.000096620 15 1 0.000068421 -0.000059236 -0.000008233 16 1 -0.000072259 -0.000003466 0.000079464 17 1 0.000000666 0.000048595 -0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913801 RMS 0.000994476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499312 RMS 0.000656111 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 23 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00263 0.00846 0.01539 0.01751 Eigenvalues --- 0.01967 0.02777 0.03002 0.03187 0.06982 Eigenvalues --- 0.07235 0.07333 0.07612 0.11740 0.12356 Eigenvalues --- 0.13730 0.13991 0.14434 0.15647 0.15930 Eigenvalues --- 0.16172 0.16943 0.17568 0.17731 0.20047 Eigenvalues --- 0.20846 0.22248 0.24521 0.31872 0.33147 Eigenvalues --- 0.33527 0.33790 0.33894 0.34219 0.34338 Eigenvalues --- 0.34713 0.34800 0.34952 0.35753 0.36970 Eigenvalues --- 0.41669 0.53759 0.60541 0.628201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.91421912D-04 EMin= 2.29772927D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01891000 RMS(Int)= 0.00024170 Iteration 2 RMS(Cart)= 0.00026021 RMS(Int)= 0.00005931 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005931 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000212 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83368 -0.00007 0.00000 -0.00048 -0.00048 2.83320 R2 2.07664 -0.00008 0.00000 -0.00020 -0.00020 2.07644 R3 2.07703 -0.00010 0.00000 -0.00041 -0.00041 2.07662 R4 2.06974 -0.00005 0.00000 -0.00017 -0.00017 2.06957 R5 2.53752 -0.00014 0.00000 0.00045 0.00045 2.53797 R6 2.06290 -0.00006 0.00000 -0.00013 -0.00013 2.06277 R7 2.75902 -0.00102 0.00000 -0.00425 -0.00425 2.75477 R8 2.06244 -0.00010 0.00000 -0.00007 -0.00007 2.06236 R9 2.53571 -0.00001 0.00000 0.00033 0.00033 2.53604 R10 2.06307 -0.00007 0.00000 -0.00018 -0.00018 2.06289 R11 2.82920 -0.00010 0.00000 -0.00032 -0.00032 2.82889 R12 2.06004 -0.00006 0.00000 -0.00011 -0.00011 2.05993 R13 2.70097 -0.00003 0.00000 -0.00078 -0.00078 2.70019 R14 2.08782 -0.00007 0.00000 -0.00014 -0.00014 2.08768 R15 2.08302 -0.00005 0.00000 0.00022 0.00022 2.08324 R16 1.83218 -0.00001 0.00000 -0.00008 -0.00008 1.83211 A1 1.94023 0.00008 0.00000 0.00023 0.00023 1.94047 A2 1.94364 -0.00006 0.00000 -0.00046 -0.00046 1.94319 A3 1.94753 0.00002 0.00000 -0.00022 -0.00022 1.94731 A4 1.85774 -0.00001 0.00000 0.00015 0.00015 1.85789 A5 1.88501 -0.00004 0.00000 0.00008 0.00008 1.88509 A6 1.88605 0.00001 0.00000 0.00024 0.00024 1.88629 A7 2.18444 0.00006 0.00000 0.00014 0.00014 2.18458 A8 2.02864 0.00004 0.00000 0.00014 0.00014 2.02878 A9 2.07006 -0.00010 0.00000 -0.00025 -0.00026 2.06981 A10 2.16852 -0.00012 0.00000 -0.00017 -0.00037 2.16814 A11 2.07879 -0.00006 0.00000 -0.00223 -0.00243 2.07636 A12 2.03427 0.00024 0.00000 0.00044 0.00023 2.03451 A13 2.17630 -0.00017 0.00000 -0.00036 -0.00055 2.17575 A14 2.03067 0.00021 0.00000 0.00063 0.00043 2.03110 A15 2.07515 0.00001 0.00000 -0.00185 -0.00205 2.07310 A16 2.17038 0.00010 0.00000 0.00065 0.00065 2.17103 A17 2.09729 -0.00011 0.00000 -0.00087 -0.00087 2.09641 A18 2.01517 0.00001 0.00000 0.00032 0.00032 2.01549 A19 1.89432 0.00013 0.00000 0.00040 0.00040 1.89472 A20 1.91134 -0.00008 0.00000 -0.00027 -0.00027 1.91107 A21 1.91933 -0.00000 0.00000 0.00007 0.00007 1.91940 A22 1.92153 -0.00003 0.00000 0.00012 0.00012 1.92165 A23 1.94682 -0.00005 0.00000 0.00032 0.00032 1.94714 A24 1.87040 0.00002 0.00000 -0.00066 -0.00066 1.86974 A25 1.87611 0.00000 0.00000 0.00073 0.00073 1.87685 D1 2.11102 -0.00006 0.00000 0.00211 0.00211 2.11313 D2 -1.04065 0.00006 0.00000 0.00506 0.00506 -1.03559 D3 -2.10374 -0.00007 0.00000 0.00215 0.00215 -2.10159 D4 1.02777 0.00006 0.00000 0.00511 0.00511 1.03288 D5 0.00548 -0.00008 0.00000 0.00199 0.00199 0.00747 D6 3.13699 0.00004 0.00000 0.00494 0.00494 -3.14125 D7 -3.09221 -0.00068 0.00000 0.01767 0.01765 -3.07456 D8 -0.01362 0.00052 0.00000 -0.02098 -0.02096 -0.03458 D9 0.05968 -0.00081 0.00000 0.01465 0.01463 0.07431 D10 3.13828 0.00039 0.00000 -0.02400 -0.02398 3.11430 D11 2.76460 0.00350 0.00000 0.00000 -0.00000 2.76460 D12 -0.32656 0.00240 0.00000 0.03729 0.03730 -0.28926 D13 -0.31546 0.00233 0.00000 0.03784 0.03785 -0.27761 D14 2.87657 0.00123 0.00000 0.07514 0.07515 2.95172 D15 -3.13680 -0.00062 0.00000 0.01837 0.01835 -3.11844 D16 0.03458 -0.00076 0.00000 0.01402 0.01400 0.04858 D17 -0.04683 0.00052 0.00000 -0.01973 -0.01971 -0.06654 D18 3.12455 0.00037 0.00000 -0.02409 -0.02407 3.10048 D19 2.22225 -0.00006 0.00000 -0.00067 -0.00067 2.22158 D20 -1.96274 -0.00006 0.00000 -0.00044 -0.00045 -1.96318 D21 0.08821 -0.00008 0.00000 -0.00137 -0.00137 0.08685 D22 -0.94786 0.00008 0.00000 0.00348 0.00348 -0.94437 D23 1.15033 0.00008 0.00000 0.00371 0.00371 1.15404 D24 -3.08190 0.00006 0.00000 0.00279 0.00279 -3.07911 D25 2.95721 -0.00002 0.00000 -0.00440 -0.00440 2.95281 D26 0.86537 0.00002 0.00000 -0.00439 -0.00439 0.86098 D27 -1.20874 0.00003 0.00000 -0.00385 -0.00385 -1.21259 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.058276 0.001800 NO RMS Displacement 0.018936 0.001200 NO Predicted change in Energy=-9.703178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172046 0.002247 -0.171708 2 6 0 0.371323 0.501561 1.227853 3 6 0 0.471039 -0.274738 2.319258 4 6 0 0.584527 0.234867 3.680322 5 6 0 0.276910 -0.462842 4.784667 6 6 0 0.368841 0.076048 6.178260 7 8 0 -0.884628 -0.134761 6.830998 8 1 0 -0.759382 0.057345 7.772994 9 1 0 1.173933 -0.448002 6.723857 10 1 0 0.637099 1.144985 6.151720 11 1 0 -0.043834 -1.501506 4.703754 12 1 0 0.865678 1.284648 3.783201 13 1 0 0.372328 -1.356069 2.209547 14 1 0 0.445153 1.583966 1.348184 15 1 0 -0.748997 0.409577 -0.611176 16 1 0 0.995273 0.315252 -0.828903 17 1 0 0.108107 -1.090574 -0.204081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499266 0.000000 3 C 2.524090 1.343036 0.000000 4 C 3.881029 2.476122 1.457762 0.000000 5 C 4.979253 3.686449 2.480183 1.342015 0.000000 6 C 6.353446 4.968661 3.876260 2.512258 1.496983 7 O 7.083306 5.777330 4.713090 3.495969 2.375769 8 H 7.999306 6.656928 5.600666 4.311331 3.205402 9 H 6.982501 5.634883 4.463695 3.174400 2.136663 10 H 6.442660 4.972835 4.090349 2.634177 2.140953 11 H 5.106663 4.033177 2.730544 2.111218 1.090068 12 H 4.215090 2.717980 2.174984 1.091637 2.098405 13 H 2.748729 2.101074 1.091356 2.176990 2.727307 14 H 2.210542 1.091573 2.097244 2.697843 4.003391 15 H 1.098804 2.155367 3.247186 4.497306 5.561360 16 H 1.098899 2.157376 3.245586 4.528607 5.712586 17 H 1.095169 2.157455 2.676668 4.131871 5.030919 6 7 8 9 10 6 C 0.000000 7 O 1.428877 0.000000 8 H 1.953564 0.969510 0.000000 9 H 1.104752 2.085011 2.256939 0.000000 10 H 1.102403 2.101147 2.400344 1.775708 0.000000 11 H 2.198442 2.664600 3.516001 2.583340 3.092603 12 H 2.728346 3.790430 4.479459 3.427033 2.383618 13 H 4.219201 4.942605 5.850680 4.673987 4.676121 14 H 5.060561 5.897761 6.712650 5.792915 4.827370 15 H 6.888922 7.463287 8.391573 7.631239 6.942539 16 H 7.039175 7.900039 8.782823 7.593330 7.038881 17 H 6.493325 7.168782 8.105800 7.038836 6.758237 11 12 13 14 15 11 H 0.000000 12 H 3.072017 0.000000 13 H 2.532866 3.113386 0.000000 14 H 4.584658 2.489124 3.064483 0.000000 15 H 5.691922 4.762717 3.511603 2.577649 0.000000 16 H 5.915289 4.714661 3.523287 2.579143 1.760335 17 H 4.927351 4.702554 2.442519 3.110674 1.775052 16 17 16 H 0.000000 17 H 1.775898 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9865404 0.7912478 0.7840842 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9374655585 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.59D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.014109 -0.001358 -0.002727 Rot= 0.999999 -0.000210 0.000407 -0.001180 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) = -309.830888420 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015352 -0.000001652 0.000086617 2 6 0.004019409 0.000019058 -0.000316148 3 6 -0.004242560 -0.000794889 0.000812241 4 6 -0.003593766 0.002250695 -0.000710402 5 6 0.003755294 -0.001444499 0.000286782 6 6 0.000241209 0.000082941 -0.000083797 7 8 -0.000193813 -0.000056224 0.000053773 8 1 0.000049467 0.000041097 -0.000012708 9 1 -0.000015567 -0.000037293 -0.000003841 10 1 -0.000072306 -0.000071266 0.000008872 11 1 0.000004818 -0.000007356 0.000031750 12 1 -0.000019592 0.000028470 0.000005792 13 1 0.000010164 0.000026462 -0.000053631 14 1 0.000018108 -0.000010033 0.000034322 15 1 0.000014540 -0.000013332 -0.000010828 16 1 0.000014874 -0.000001545 -0.000071488 17 1 0.000025072 -0.000010635 -0.000057307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242560 RMS 0.001175407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004227230 RMS 0.000730115 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 23 out of 51 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= -9.55D-05 DEPred=-9.70D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.5202D+00 3.2485D-01 Trust test= 9.85D-01 RLast= 1.08D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00263 0.00860 0.01539 0.01756 Eigenvalues --- 0.01989 0.02784 0.02980 0.03189 0.06983 Eigenvalues --- 0.07236 0.07336 0.07611 0.11739 0.12362 Eigenvalues --- 0.13733 0.13992 0.14426 0.15637 0.15936 Eigenvalues --- 0.16170 0.16938 0.17565 0.17734 0.20047 Eigenvalues --- 0.20840 0.22249 0.24521 0.31872 0.33148 Eigenvalues --- 0.33535 0.33794 0.33894 0.34215 0.34329 Eigenvalues --- 0.34712 0.34791 0.34957 0.35743 0.36876 Eigenvalues --- 0.41665 0.53759 0.60555 0.628131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06809489D-06 EMin= 2.29774650D-03 Quartic linear search produced a step of -0.00753. Iteration 1 RMS(Cart)= 0.00131644 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83320 0.00005 0.00000 0.00009 0.00009 2.83329 R2 2.07644 -0.00001 0.00000 -0.00002 -0.00002 2.07642 R3 2.07662 0.00005 0.00000 0.00015 0.00016 2.07677 R4 2.06957 0.00001 0.00000 0.00004 0.00004 2.06961 R5 2.53797 -0.00004 -0.00000 0.00000 -0.00000 2.53797 R6 2.06277 -0.00000 0.00000 -0.00001 -0.00001 2.06276 R7 2.75477 -0.00011 0.00003 -0.00029 -0.00026 2.75452 R8 2.06236 -0.00002 0.00000 -0.00010 -0.00010 2.06226 R9 2.53604 0.00014 -0.00000 0.00025 0.00025 2.53629 R10 2.06289 0.00002 0.00000 0.00001 0.00002 2.06291 R11 2.82889 -0.00005 0.00000 -0.00020 -0.00020 2.82869 R12 2.05993 0.00000 0.00000 -0.00002 -0.00002 2.05991 R13 2.70019 0.00015 0.00001 0.00048 0.00049 2.70068 R14 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 R15 2.08324 -0.00009 -0.00000 -0.00024 -0.00024 2.08300 R16 1.83211 0.00000 0.00000 0.00002 0.00002 1.83212 A1 1.94047 0.00000 -0.00000 0.00019 0.00019 1.94066 A2 1.94319 0.00005 0.00000 0.00020 0.00020 1.94339 A3 1.94731 0.00006 0.00000 0.00044 0.00045 1.94775 A4 1.85789 -0.00004 -0.00000 -0.00033 -0.00034 1.85755 A5 1.88509 -0.00003 -0.00000 -0.00014 -0.00014 1.88495 A6 1.88629 -0.00006 -0.00000 -0.00042 -0.00042 1.88587 A7 2.18458 0.00004 -0.00000 0.00029 0.00029 2.18487 A8 2.02878 0.00002 -0.00000 0.00017 0.00017 2.02894 A9 2.06981 -0.00006 0.00000 -0.00047 -0.00046 2.06934 A10 2.16814 -0.00000 0.00000 -0.00044 -0.00043 2.16771 A11 2.07636 0.00015 0.00002 -0.00021 -0.00019 2.07617 A12 2.03451 0.00003 -0.00000 0.00074 0.00074 2.03525 A13 2.17575 -0.00003 0.00000 -0.00042 -0.00041 2.17534 A14 2.03110 -0.00000 -0.00000 0.00030 0.00029 2.03139 A15 2.07310 0.00019 0.00002 0.00005 0.00007 2.07317 A16 2.17103 0.00000 -0.00000 0.00001 0.00001 2.17104 A17 2.09641 0.00003 0.00001 0.00016 0.00017 2.09658 A18 2.01549 -0.00003 -0.00000 -0.00019 -0.00019 2.01530 A19 1.89472 0.00002 -0.00000 -0.00001 -0.00001 1.89471 A20 1.91107 -0.00001 0.00000 0.00006 0.00006 1.91113 A21 1.91940 0.00000 -0.00000 0.00006 0.00006 1.91946 A22 1.92165 -0.00001 -0.00000 -0.00014 -0.00014 1.92151 A23 1.94714 -0.00004 -0.00000 -0.00033 -0.00033 1.94681 A24 1.86974 0.00003 0.00000 0.00036 0.00036 1.87010 A25 1.87685 -0.00011 -0.00001 -0.00062 -0.00063 1.87622 D1 2.11313 0.00000 -0.00002 -0.00147 -0.00148 2.11164 D2 -1.03559 -0.00001 -0.00004 -0.00205 -0.00209 -1.03768 D3 -2.10159 -0.00001 -0.00002 -0.00163 -0.00165 -2.10324 D4 1.03288 -0.00002 -0.00004 -0.00222 -0.00225 1.03062 D5 0.00747 -0.00001 -0.00002 -0.00172 -0.00174 0.00574 D6 -3.14125 -0.00002 -0.00004 -0.00230 -0.00234 3.13960 D7 -3.07456 -0.00111 -0.00013 -0.00165 -0.00179 -3.07635 D8 -0.03458 0.00105 0.00016 -0.00051 -0.00035 -0.03493 D9 0.07431 -0.00110 -0.00011 -0.00106 -0.00117 0.07314 D10 3.11430 0.00106 0.00018 0.00008 0.00026 3.11456 D11 2.76460 0.00423 0.00000 0.00000 0.00000 2.76460 D12 -0.28926 0.00216 -0.00028 0.00095 0.00067 -0.28858 D13 -0.27761 0.00211 -0.00029 -0.00107 -0.00136 -0.27896 D14 2.95172 0.00004 -0.00057 -0.00012 -0.00068 2.95104 D15 -3.11844 -0.00106 -0.00014 -0.00020 -0.00034 -3.11879 D16 0.04858 -0.00105 -0.00011 0.00048 0.00038 0.04895 D17 -0.06654 0.00104 0.00015 -0.00117 -0.00102 -0.06756 D18 3.10048 0.00105 0.00018 -0.00048 -0.00030 3.10018 D19 2.22158 -0.00001 0.00001 0.00065 0.00066 2.22224 D20 -1.96318 -0.00001 0.00000 0.00052 0.00052 -1.96267 D21 0.08685 0.00003 0.00001 0.00102 0.00103 0.08788 D22 -0.94437 -0.00002 -0.00003 -0.00000 -0.00003 -0.94440 D23 1.15404 -0.00002 -0.00003 -0.00014 -0.00017 1.15388 D24 -3.07911 0.00002 -0.00002 0.00037 0.00035 -3.07876 D25 2.95281 0.00002 0.00003 0.00215 0.00219 2.95499 D26 0.86098 0.00002 0.00003 0.00217 0.00220 0.86318 D27 -1.21259 0.00001 0.00003 0.00202 0.00205 -1.21054 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005407 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-5.429193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172615 0.002449 -0.171834 2 6 0 0.370581 0.501201 1.228165 3 6 0 0.469925 -0.275255 2.319490 4 6 0 0.584231 0.234706 3.680206 5 6 0 0.276171 -0.462834 4.784692 6 6 0 0.369149 0.075771 6.178214 7 8 0 -0.884289 -0.134546 6.831734 8 1 0 -0.758336 0.059424 7.773263 9 1 0 1.174188 -0.448830 6.723386 10 1 0 0.637521 1.144549 6.151737 11 1 0 -0.045127 -1.501337 4.704018 12 1 0 0.865660 1.284437 3.782927 13 1 0 0.371550 -1.356517 2.209340 14 1 0 0.444359 1.583527 1.349187 15 1 0 -0.749044 0.408213 -0.611435 16 1 0 0.995293 0.317536 -0.828860 17 1 0 0.110969 -1.090487 -0.205486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499313 0.000000 3 C 2.524323 1.343035 0.000000 4 C 3.880925 2.475716 1.457627 0.000000 5 C 4.979394 3.686077 2.479909 1.342145 0.000000 6 C 6.353511 4.968297 3.875968 2.512283 1.496878 7 O 7.084192 5.777445 4.713178 3.496431 2.375884 8 H 7.999655 6.656421 5.600382 4.311187 3.205389 9 H 6.982181 5.634341 4.463229 3.174305 2.136624 10 H 6.442676 4.972596 4.090238 2.634221 2.140810 11 H 5.107124 4.032930 2.730299 2.111428 1.090059 12 H 4.214729 2.717604 2.175062 1.091645 2.098568 13 H 2.748882 2.100910 1.091301 2.177308 2.727674 14 H 2.210691 1.091567 2.096953 2.696763 4.002321 15 H 1.098795 2.155536 3.247050 4.497322 5.561292 16 H 1.098982 2.157625 3.246462 4.528521 5.712974 17 H 1.095191 2.157829 2.677490 4.132640 5.032208 6 7 8 9 10 6 C 0.000000 7 O 1.429136 0.000000 8 H 1.953375 0.969518 0.000000 9 H 1.104765 2.085148 2.257258 0.000000 10 H 1.102275 2.101045 2.399013 1.775852 0.000000 11 H 2.198215 2.664486 3.516377 2.583088 3.092347 12 H 2.728515 3.790918 4.478929 3.427200 2.383878 13 H 4.219409 4.943367 5.851391 4.673835 4.676383 14 H 5.059494 5.897067 6.711045 5.791816 4.826437 15 H 6.889137 7.464157 8.391955 7.631051 6.943000 16 H 7.039147 7.900754 8.782845 7.593137 7.038514 17 H 6.494493 7.171250 8.107924 7.039277 6.759210 11 12 13 14 15 11 H 0.000000 12 H 3.072211 0.000000 13 H 2.533379 3.113673 0.000000 14 H 4.583762 2.487979 3.064151 0.000000 15 H 5.691741 4.762925 3.510951 2.578684 0.000000 16 H 5.916376 4.713839 3.524510 2.578788 1.760173 17 H 4.929137 4.702899 2.443370 3.111030 1.774970 16 17 16 H 0.000000 17 H 1.775713 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9958269 0.7911757 0.7840361 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9343392375 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.59D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000616 -0.000107 0.000247 Rot= 1.000000 0.000001 -0.000026 0.000076 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) = -309.830889047 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004689 0.000005435 0.000021464 2 6 0.004054323 0.000014485 -0.000359917 3 6 -0.004143096 -0.000730470 0.000642353 4 6 -0.003756691 0.002102153 -0.000499828 5 6 0.003835997 -0.001386732 0.000204736 6 6 0.000079788 0.000039311 -0.000018330 7 8 -0.000046661 -0.000031464 0.000019590 8 1 0.000005902 0.000022313 0.000001913 9 1 -0.000017199 -0.000014344 -0.000008595 10 1 -0.000021290 -0.000015527 0.000009920 11 1 0.000003298 -0.000006892 0.000002373 12 1 -0.000001363 0.000005392 -0.000006773 13 1 -0.000000321 -0.000005432 0.000004883 14 1 0.000010737 0.000001338 -0.000011279 15 1 -0.000007035 -0.000003325 0.000001184 16 1 -0.000000836 0.000004972 -0.000001685 17 1 0.000009136 -0.000001214 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143096 RMS 0.001172855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226719 RMS 0.000728642 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 23 out of 51 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= -6.27D-07 DEPred=-5.43D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.12D-03 DXMaxT set to 9.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00260 0.00681 0.01525 0.01752 Eigenvalues --- 0.01996 0.02821 0.03078 0.03199 0.06980 Eigenvalues --- 0.07142 0.07261 0.07613 0.11739 0.12332 Eigenvalues --- 0.13673 0.14142 0.14437 0.15710 0.16153 Eigenvalues --- 0.16324 0.16969 0.17269 0.18342 0.20189 Eigenvalues --- 0.20902 0.22328 0.24526 0.31893 0.33074 Eigenvalues --- 0.33532 0.33807 0.33946 0.34224 0.34407 Eigenvalues --- 0.34705 0.34876 0.34970 0.35834 0.36788 Eigenvalues --- 0.41055 0.53773 0.60381 0.628621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.64737920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47815 -0.47815 Iteration 1 RMS(Cart)= 0.00045481 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83329 -0.00002 0.00004 -0.00013 -0.00008 2.83321 R2 2.07642 0.00000 -0.00001 0.00002 0.00001 2.07643 R3 2.07677 0.00000 0.00007 -0.00005 0.00003 2.07680 R4 2.06961 0.00000 0.00002 -0.00001 0.00001 2.06962 R5 2.53797 -0.00000 -0.00000 0.00001 0.00001 2.53798 R6 2.06276 0.00000 -0.00001 0.00001 0.00000 2.06276 R7 2.75452 -0.00002 -0.00012 0.00001 -0.00011 2.75441 R8 2.06226 0.00001 -0.00005 0.00005 -0.00000 2.06226 R9 2.53629 0.00002 0.00012 -0.00007 0.00005 2.53633 R10 2.06291 0.00000 0.00001 0.00000 0.00001 2.06292 R11 2.82869 0.00000 -0.00009 0.00007 -0.00002 2.82867 R12 2.05991 0.00001 -0.00001 0.00002 0.00001 2.05992 R13 2.70068 0.00005 0.00023 -0.00001 0.00022 2.70090 R14 2.08770 -0.00001 0.00001 -0.00004 -0.00003 2.08767 R15 2.08300 -0.00002 -0.00012 0.00003 -0.00009 2.08291 R16 1.83212 0.00001 0.00001 0.00001 0.00002 1.83214 A1 1.94066 -0.00000 0.00009 -0.00007 0.00002 1.94068 A2 1.94339 -0.00000 0.00010 -0.00009 0.00000 1.94339 A3 1.94775 0.00000 0.00021 -0.00015 0.00007 1.94782 A4 1.85755 0.00000 -0.00016 0.00013 -0.00003 1.85752 A5 1.88495 0.00000 -0.00007 0.00007 -0.00000 1.88495 A6 1.88587 -0.00000 -0.00020 0.00013 -0.00007 1.88580 A7 2.18487 -0.00001 0.00014 -0.00013 0.00001 2.18488 A8 2.02894 -0.00001 0.00008 -0.00011 -0.00003 2.02891 A9 2.06934 0.00001 -0.00022 0.00024 0.00002 2.06937 A10 2.16771 0.00008 -0.00021 0.00022 0.00002 2.16773 A11 2.07617 0.00017 -0.00009 0.00006 -0.00004 2.07613 A12 2.03525 -0.00007 0.00035 -0.00033 0.00003 2.03527 A13 2.17534 0.00005 -0.00020 0.00016 -0.00003 2.17531 A14 2.03139 -0.00006 0.00014 -0.00015 -0.00001 2.03138 A15 2.07317 0.00016 0.00003 -0.00000 0.00003 2.07320 A16 2.17104 0.00000 0.00000 0.00001 0.00001 2.17105 A17 2.09658 0.00000 0.00008 -0.00006 0.00002 2.09660 A18 2.01530 -0.00000 -0.00009 0.00005 -0.00004 2.01526 A19 1.89471 0.00001 -0.00000 -0.00001 -0.00002 1.89469 A20 1.91113 -0.00001 0.00003 -0.00007 -0.00004 1.91109 A21 1.91946 0.00001 0.00003 0.00007 0.00010 1.91956 A22 1.92151 -0.00001 -0.00007 -0.00004 -0.00010 1.92141 A23 1.94681 -0.00001 -0.00016 0.00001 -0.00014 1.94667 A24 1.87010 0.00001 0.00017 0.00003 0.00021 1.87031 A25 1.87622 -0.00002 -0.00030 0.00012 -0.00018 1.87604 D1 2.11164 -0.00001 -0.00071 -0.00032 -0.00103 2.11061 D2 -1.03768 -0.00001 -0.00100 -0.00006 -0.00106 -1.03874 D3 -2.10324 -0.00001 -0.00079 -0.00026 -0.00105 -2.10429 D4 1.03062 -0.00001 -0.00108 -0.00000 -0.00108 1.02954 D5 0.00574 -0.00001 -0.00083 -0.00026 -0.00109 0.00465 D6 3.13960 -0.00001 -0.00112 -0.00000 -0.00112 3.13847 D7 -3.07635 -0.00106 -0.00085 0.00083 -0.00003 -3.07638 D8 -0.03493 0.00107 -0.00017 0.00021 0.00004 -0.03489 D9 0.07314 -0.00106 -0.00056 0.00056 0.00000 0.07314 D10 3.11456 0.00106 0.00013 -0.00005 0.00007 3.11464 D11 2.76460 0.00423 0.00000 0.00000 0.00000 2.76460 D12 -0.28858 0.00214 0.00032 -0.00015 0.00017 -0.28841 D13 -0.27896 0.00214 -0.00065 0.00059 -0.00006 -0.27903 D14 2.95104 0.00005 -0.00033 0.00044 0.00011 2.95115 D15 -3.11879 -0.00106 -0.00016 0.00007 -0.00009 -3.11888 D16 0.04895 -0.00106 0.00018 -0.00002 0.00016 0.04911 D17 -0.06756 0.00106 -0.00049 0.00022 -0.00027 -0.06783 D18 3.10018 0.00107 -0.00014 0.00013 -0.00002 3.10016 D19 2.22224 0.00000 0.00031 0.00004 0.00036 2.22260 D20 -1.96267 -0.00001 0.00025 -0.00005 0.00020 -1.96247 D21 0.08788 0.00001 0.00049 -0.00001 0.00048 0.08836 D22 -0.94440 -0.00000 -0.00001 0.00013 0.00011 -0.94429 D23 1.15388 -0.00001 -0.00008 0.00003 -0.00005 1.15383 D24 -3.07876 0.00001 0.00017 0.00007 0.00024 -3.07853 D25 2.95499 0.00001 0.00104 0.00043 0.00148 2.95647 D26 0.86318 0.00002 0.00105 0.00054 0.00160 0.86478 D27 -1.21054 0.00001 0.00098 0.00052 0.00150 -1.20904 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-7.754974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172651 0.002486 -0.171787 2 6 0 0.370683 0.501192 1.228172 3 6 0 0.469849 -0.275271 2.319513 4 6 0 0.584260 0.234645 3.680176 5 6 0 0.276023 -0.462872 4.784656 6 6 0 0.369202 0.075611 6.178199 7 8 0 -0.884239 -0.134833 6.831929 8 1 0 -0.758325 0.060398 7.773214 9 1 0 1.174232 -0.449144 6.723206 10 1 0 0.637396 1.144388 6.151881 11 1 0 -0.045366 -1.501353 4.703976 12 1 0 0.865762 1.284363 3.782883 13 1 0 0.371292 -1.356512 2.209333 14 1 0 0.444705 1.583506 1.349153 15 1 0 -0.749457 0.407597 -0.611064 16 1 0 0.994877 0.318301 -0.829054 17 1 0 0.111873 -1.090498 -0.205641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499270 0.000000 3 C 2.524293 1.343039 0.000000 4 C 3.880842 2.475678 1.457569 0.000000 5 C 4.979315 3.686049 2.479857 1.342169 0.000000 6 C 6.353448 4.968288 3.875913 2.512302 1.496866 7 O 7.084343 5.777668 4.713298 3.496649 2.375951 8 H 7.999569 6.656314 5.600351 4.311132 3.205489 9 H 6.981981 5.634201 4.463059 3.174219 2.136572 10 H 6.442725 4.972700 4.090299 2.634346 2.140836 11 H 5.107067 4.032926 2.730272 2.111465 1.090065 12 H 4.214620 2.717537 2.175007 1.091650 2.098612 13 H 2.748830 2.100890 1.091300 2.177273 2.727629 14 H 2.210632 1.091567 2.096970 2.696770 4.002349 15 H 1.098800 2.155519 3.246737 4.497049 5.560856 16 H 1.098997 2.157602 3.246761 4.528660 5.713206 17 H 1.095196 2.157841 2.677527 4.132642 5.032289 6 7 8 9 10 6 C 0.000000 7 O 1.429253 0.000000 8 H 1.953361 0.969528 0.000000 9 H 1.104750 2.085165 2.257637 0.000000 10 H 1.102227 2.101010 2.398289 1.775936 0.000000 11 H 2.198184 2.664446 3.516759 2.582993 3.092335 12 H 2.728588 3.791214 4.478670 3.427200 2.384092 13 H 4.219346 4.943405 5.851533 4.673658 4.676430 14 H 5.059559 5.897425 6.710864 5.791746 4.826609 15 H 6.888810 7.463950 8.391468 7.630602 6.942884 16 H 7.039315 7.901081 8.782895 7.593271 7.038726 17 H 6.494570 7.171676 8.108263 7.039095 6.759362 11 12 13 14 15 11 H 0.000000 12 H 3.072259 0.000000 13 H 2.533343 3.113644 0.000000 14 H 4.583815 2.487935 3.064148 0.000000 15 H 5.691176 4.762816 3.510384 2.578998 0.000000 16 H 5.916728 4.713800 3.525004 2.578375 1.760169 17 H 4.929287 4.702833 2.443392 3.111022 1.774978 16 17 16 H 0.000000 17 H 1.775684 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9968356 0.7911635 0.7840177 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9331669816 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.59D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000007 0.000045 0.000048 Rot= 1.000000 -0.000012 -0.000001 -0.000006 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) = -309.830889151 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005480 -0.000003050 -0.000014357 2 6 0.004061073 0.000019394 -0.000343843 3 6 -0.004137821 -0.000739470 0.000606614 4 6 -0.003777440 0.002103689 -0.000453261 5 6 0.003852034 -0.001377372 0.000190498 6 6 -0.000001638 0.000008750 0.000004744 7 8 0.000007713 -0.000017182 -0.000000362 8 1 -0.000003367 0.000012464 0.000000462 9 1 -0.000004525 -0.000003471 -0.000002736 10 1 0.000000811 -0.000000079 0.000003428 11 1 0.000002981 -0.000001616 -0.000001003 12 1 0.000003020 0.000000272 -0.000002401 13 1 -0.000000642 -0.000006718 0.000006759 14 1 0.000005755 0.000001473 -0.000006980 15 1 -0.000007379 -0.000002789 0.000001223 16 1 -0.000007534 0.000004106 0.000006536 17 1 0.000001479 0.000001597 0.000004678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137821 RMS 0.001174235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004228166 RMS 0.000728841 Search for a local minimum. Step number 4 out of a maximum of 78 on scan point 23 out of 51 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= -1.04D-07 DEPred=-7.75D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.84D-03 DXMaxT set to 9.04D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00229 0.00250 0.00370 0.01511 0.01761 Eigenvalues --- 0.02008 0.02838 0.03149 0.03206 0.06989 Eigenvalues --- 0.07247 0.07367 0.07587 0.11762 0.12376 Eigenvalues --- 0.13799 0.14067 0.14458 0.15594 0.16156 Eigenvalues --- 0.16493 0.16946 0.17234 0.18778 0.20271 Eigenvalues --- 0.21068 0.22364 0.24530 0.32555 0.32992 Eigenvalues --- 0.33633 0.33812 0.33956 0.34228 0.34404 Eigenvalues --- 0.34750 0.34926 0.34982 0.35826 0.38292 Eigenvalues --- 0.43178 0.53756 0.61439 0.628611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.11047023D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 2.10919 -1.10919 0.00000 Iteration 1 RMS(Cart)= 0.00052170 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83321 0.00000 -0.00009 0.00009 0.00000 2.83321 R2 2.07643 0.00000 0.00001 0.00001 0.00002 2.07645 R3 2.07680 -0.00001 0.00003 -0.00004 -0.00001 2.07679 R4 2.06962 -0.00000 0.00001 -0.00001 -0.00000 2.06962 R5 2.53798 -0.00000 0.00001 -0.00001 0.00000 2.53798 R6 2.06276 0.00000 0.00000 -0.00000 0.00000 2.06276 R7 2.75441 0.00002 -0.00012 0.00011 -0.00001 2.75439 R8 2.06226 0.00001 -0.00000 0.00001 0.00001 2.06227 R9 2.53633 -0.00001 0.00005 -0.00004 0.00001 2.53634 R10 2.06292 0.00000 0.00001 -0.00000 0.00001 2.06293 R11 2.82867 0.00001 -0.00003 0.00002 -0.00001 2.82866 R12 2.05992 0.00000 0.00001 -0.00001 0.00001 2.05993 R13 2.70090 -0.00000 0.00025 -0.00014 0.00010 2.70100 R14 2.08767 -0.00000 -0.00003 0.00002 -0.00002 2.08766 R15 2.08291 -0.00000 -0.00010 0.00005 -0.00005 2.08286 R16 1.83214 0.00000 0.00002 -0.00001 0.00001 1.83216 A1 1.94068 -0.00000 0.00003 -0.00004 -0.00001 1.94067 A2 1.94339 -0.00000 0.00001 0.00002 0.00002 1.94342 A3 1.94782 -0.00001 0.00007 -0.00007 0.00000 1.94782 A4 1.85752 0.00000 -0.00003 0.00003 -0.00001 1.85752 A5 1.88495 0.00000 -0.00000 -0.00002 -0.00002 1.88493 A6 1.88580 0.00001 -0.00008 0.00009 0.00001 1.88581 A7 2.18488 -0.00001 0.00001 -0.00004 -0.00003 2.18485 A8 2.02891 -0.00000 -0.00003 0.00001 -0.00002 2.02889 A9 2.06937 0.00001 0.00002 0.00003 0.00005 2.06942 A10 2.16773 0.00007 0.00002 0.00004 0.00006 2.16778 A11 2.07613 0.00017 -0.00004 0.00001 -0.00003 2.07610 A12 2.03527 -0.00007 0.00003 -0.00006 -0.00004 2.03524 A13 2.17531 0.00006 -0.00004 0.00004 0.00000 2.17531 A14 2.03138 -0.00006 -0.00001 -0.00000 -0.00002 2.03137 A15 2.07320 0.00015 0.00003 -0.00002 0.00001 2.07321 A16 2.17105 0.00000 0.00002 0.00001 0.00003 2.17108 A17 2.09660 -0.00000 0.00002 -0.00003 -0.00001 2.09659 A18 2.01526 -0.00000 -0.00004 0.00002 -0.00002 2.01524 A19 1.89469 -0.00000 -0.00002 -0.00003 -0.00005 1.89464 A20 1.91109 0.00000 -0.00005 0.00004 -0.00001 1.91108 A21 1.91956 0.00000 0.00011 -0.00007 0.00004 1.91961 A22 1.92141 -0.00000 -0.00011 0.00005 -0.00006 1.92135 A23 1.94667 0.00000 -0.00016 0.00012 -0.00004 1.94663 A24 1.87031 0.00000 0.00023 -0.00011 0.00012 1.87043 A25 1.87604 0.00000 -0.00020 0.00011 -0.00009 1.87595 D1 2.11061 -0.00001 -0.00114 -0.00007 -0.00121 2.10940 D2 -1.03874 -0.00000 -0.00118 0.00006 -0.00112 -1.03986 D3 -2.10429 -0.00001 -0.00116 -0.00005 -0.00121 -2.10550 D4 1.02954 -0.00000 -0.00120 0.00008 -0.00112 1.02842 D5 0.00465 -0.00000 -0.00121 0.00003 -0.00118 0.00347 D6 3.13847 -0.00000 -0.00124 0.00016 -0.00108 3.13739 D7 -3.07638 -0.00106 -0.00003 0.00024 0.00021 -3.07617 D8 -0.03489 0.00107 0.00005 0.00011 0.00015 -0.03473 D9 0.07314 -0.00106 0.00001 0.00011 0.00011 0.07326 D10 3.11464 0.00106 0.00008 -0.00002 0.00006 3.11469 D11 2.76460 0.00423 0.00000 0.00000 0.00000 2.76460 D12 -0.28841 0.00213 0.00019 -0.00014 0.00006 -0.28835 D13 -0.27903 0.00214 -0.00007 0.00013 0.00005 -0.27897 D14 2.95115 0.00005 0.00012 -0.00001 0.00011 2.95126 D15 -3.11888 -0.00106 -0.00010 0.00013 0.00002 -3.11885 D16 0.04911 -0.00106 0.00018 -0.00006 0.00012 0.04923 D17 -0.06783 0.00107 -0.00030 0.00027 -0.00003 -0.06787 D18 3.10016 0.00107 -0.00002 0.00008 0.00006 3.10022 D19 2.22260 0.00000 0.00039 -0.00016 0.00024 2.22283 D20 -1.96247 -0.00000 0.00022 -0.00009 0.00013 -1.96234 D21 0.08836 0.00000 0.00053 -0.00025 0.00029 0.08864 D22 -0.94429 0.00000 0.00013 0.00002 0.00015 -0.94414 D23 1.15383 -0.00000 -0.00005 0.00009 0.00004 1.15387 D24 -3.07853 0.00000 0.00027 -0.00007 0.00020 -3.07833 D25 2.95647 0.00001 0.00164 0.00019 0.00183 2.95830 D26 0.86478 0.00001 0.00177 0.00013 0.00190 0.86668 D27 -1.20904 0.00001 0.00166 0.00016 0.00182 -1.20722 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-3.919241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172586 0.002520 -0.171750 2 6 0 0.370921 0.501227 1.228167 3 6 0 0.469939 -0.275249 2.319514 4 6 0 0.584403 0.234569 3.680200 5 6 0 0.276027 -0.462960 4.784639 6 6 0 0.369223 0.075405 6.178222 7 8 0 -0.884247 -0.135230 6.831954 8 1 0 -0.758684 0.061547 7.772971 9 1 0 1.174237 -0.449417 6.723172 10 1 0 0.637276 1.144196 6.152034 11 1 0 -0.045429 -1.501419 4.703895 12 1 0 0.866025 1.284254 3.782955 13 1 0 0.371155 -1.356472 2.209310 14 1 0 0.445213 1.583530 1.349076 15 1 0 -0.750078 0.406949 -0.610509 16 1 0 0.994213 0.319060 -0.829409 17 1 0 0.112636 -1.090506 -0.205698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499271 0.000000 3 C 2.524275 1.343040 0.000000 4 C 3.880845 2.475711 1.457561 0.000000 5 C 4.979273 3.686076 2.479855 1.342174 0.000000 6 C 6.353434 4.968337 3.875917 2.512320 1.496862 7 O 7.084331 5.777798 4.713337 3.496748 2.375951 8 H 7.999333 6.656108 5.600281 4.310986 3.205599 9 H 6.981940 5.634191 4.463023 3.174180 2.136556 10 H 6.442794 4.972808 4.090359 2.634422 2.140846 11 H 5.106983 4.032942 2.730270 2.111468 1.090068 12 H 4.214663 2.717572 2.174993 1.091654 2.098626 13 H 2.748770 2.100878 1.091305 2.177247 2.727587 14 H 2.210617 1.091567 2.097003 2.696889 4.002480 15 H 1.098809 2.155518 3.246362 4.496747 5.560329 16 H 1.098992 2.157614 3.247118 4.528979 5.713570 17 H 1.095195 2.157845 2.677499 4.132625 5.032293 6 7 8 9 10 6 C 0.000000 7 O 1.429308 0.000000 8 H 1.953354 0.969536 0.000000 9 H 1.104742 2.085163 2.258173 0.000000 10 H 1.102203 2.101013 2.397555 1.775986 0.000000 11 H 2.198170 2.664343 3.517218 2.582977 3.092324 12 H 2.728633 3.791410 4.478272 3.427169 2.384214 13 H 4.219306 4.943309 5.851636 4.673611 4.676455 14 H 5.059731 5.897759 6.710606 5.791827 4.826832 15 H 6.888369 7.463392 8.390597 7.630152 6.942641 16 H 7.039664 7.901359 8.782932 7.593711 7.039090 17 H 6.494584 7.171811 8.108365 7.038979 6.759430 11 12 13 14 15 11 H 0.000000 12 H 3.072272 0.000000 13 H 2.533280 3.113630 0.000000 14 H 4.583935 2.488055 3.064164 0.000000 15 H 5.690456 4.762770 3.509729 2.579348 0.000000 16 H 5.917132 4.714014 3.525538 2.577999 1.760168 17 H 4.929294 4.702811 2.443324 3.111013 1.774970 16 17 16 H 0.000000 17 H 1.775688 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9956819 0.7911654 0.7840084 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9320000016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.59D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000113 0.000071 0.000016 Rot= 1.000000 -0.000017 0.000003 -0.000017 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) = -309.830889201 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006799 -0.000001938 -0.000017522 2 6 0.004059950 0.000018457 -0.000344864 3 6 -0.004137443 -0.000749304 0.000604235 4 6 -0.003777374 0.002113528 -0.000447929 5 6 0.003856368 -0.001380127 0.000185270 6 6 -0.000042384 -0.000009190 0.000012853 7 8 0.000031968 -0.000002553 -0.000009989 8 1 -0.000006144 0.000002963 -0.000000322 9 1 0.000004807 0.000002630 0.000001115 10 1 0.000010380 0.000007530 0.000000674 11 1 0.000001645 0.000000971 -0.000001549 12 1 0.000002867 -0.000001803 -0.000000952 13 1 -0.000000428 -0.000004278 0.000006053 14 1 0.000000816 0.000001072 -0.000001889 15 1 -0.000004458 -0.000001646 0.000001653 16 1 -0.000005852 0.000002323 0.000007555 17 1 -0.000001516 0.000001367 0.000005608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137443 RMS 0.001174887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004228904 RMS 0.000728972 Search for a local minimum. Step number 5 out of a maximum of 78 on scan point 23 out of 51 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= -4.95D-08 DEPred=-3.92D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.32D-03 DXMaxT set to 9.04D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00228 0.00235 0.00299 0.01515 0.01762 Eigenvalues --- 0.01997 0.02818 0.03000 0.03196 0.06989 Eigenvalues --- 0.07244 0.07497 0.07727 0.11753 0.12411 Eigenvalues --- 0.13835 0.14028 0.14443 0.15534 0.16165 Eigenvalues --- 0.16243 0.16857 0.17286 0.18277 0.20156 Eigenvalues --- 0.20881 0.22251 0.24536 0.32831 0.33144 Eigenvalues --- 0.33662 0.33825 0.33894 0.34226 0.34396 Eigenvalues --- 0.34775 0.34862 0.34980 0.35755 0.37658 Eigenvalues --- 0.44489 0.53765 0.61197 0.629751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.59649804D-08. 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: 1.44847 -0.44847 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026141 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83321 0.00000 0.00000 0.00001 0.00001 2.83322 R2 2.07645 0.00000 0.00001 0.00000 0.00001 2.07646 R3 2.07679 -0.00001 -0.00000 -0.00002 -0.00002 2.07677 R4 2.06962 -0.00000 -0.00000 -0.00000 -0.00000 2.06961 R5 2.53798 -0.00000 0.00000 -0.00001 -0.00001 2.53797 R6 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R7 2.75439 0.00002 -0.00001 0.00004 0.00003 2.75442 R8 2.06227 0.00000 0.00000 0.00001 0.00001 2.06228 R9 2.53634 -0.00002 0.00000 -0.00002 -0.00002 2.53632 R10 2.06293 -0.00000 0.00000 -0.00000 0.00000 2.06293 R11 2.82866 0.00000 -0.00000 0.00001 0.00001 2.82867 R12 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 R13 2.70100 -0.00003 0.00005 -0.00009 -0.00004 2.70096 R14 2.08766 0.00000 -0.00001 0.00001 0.00001 2.08767 R15 2.08286 0.00001 -0.00002 0.00003 0.00001 2.08288 R16 1.83216 -0.00000 0.00001 -0.00000 0.00000 1.83216 A1 1.94067 -0.00000 -0.00001 -0.00002 -0.00003 1.94064 A2 1.94342 -0.00000 0.00001 -0.00001 0.00000 1.94342 A3 1.94782 -0.00001 0.00000 -0.00004 -0.00004 1.94779 A4 1.85752 0.00000 -0.00000 0.00003 0.00002 1.85754 A5 1.88493 0.00000 -0.00001 -0.00000 -0.00001 1.88492 A6 1.88581 0.00001 0.00001 0.00005 0.00005 1.88587 A7 2.18485 -0.00000 -0.00001 -0.00001 -0.00002 2.18483 A8 2.02889 -0.00000 -0.00001 0.00000 -0.00001 2.02888 A9 2.06942 0.00000 0.00002 0.00001 0.00003 2.06945 A10 2.16778 0.00007 0.00003 0.00003 0.00006 2.16784 A11 2.07610 0.00017 -0.00001 0.00002 0.00000 2.07610 A12 2.03524 -0.00007 -0.00002 -0.00005 -0.00007 2.03517 A13 2.17531 0.00006 0.00000 0.00003 0.00003 2.17534 A14 2.03137 -0.00005 -0.00001 -0.00001 -0.00002 2.03135 A15 2.07321 0.00015 0.00000 -0.00001 -0.00000 2.07320 A16 2.17108 -0.00000 0.00001 -0.00000 0.00001 2.17109 A17 2.09659 -0.00000 -0.00000 -0.00001 -0.00001 2.09658 A18 2.01524 0.00000 -0.00001 0.00001 0.00000 2.01524 A19 1.89464 -0.00000 -0.00002 0.00000 -0.00002 1.89462 A20 1.91108 0.00000 -0.00000 0.00001 0.00000 1.91108 A21 1.91961 -0.00000 0.00002 -0.00002 -0.00000 1.91960 A22 1.92135 0.00000 -0.00003 0.00003 0.00001 1.92136 A23 1.94663 0.00001 -0.00002 0.00006 0.00004 1.94667 A24 1.87043 -0.00000 0.00005 -0.00007 -0.00002 1.87041 A25 1.87595 0.00001 -0.00004 0.00007 0.00003 1.87597 D1 2.10940 -0.00000 -0.00054 -0.00002 -0.00056 2.10884 D2 -1.03986 -0.00000 -0.00050 0.00003 -0.00047 -1.04033 D3 -2.10550 -0.00000 -0.00054 -0.00001 -0.00055 -2.10605 D4 1.02842 -0.00000 -0.00050 0.00005 -0.00045 1.02797 D5 0.00347 -0.00000 -0.00053 0.00002 -0.00051 0.00296 D6 3.13739 0.00000 -0.00049 0.00008 -0.00041 3.13698 D7 -3.07617 -0.00106 0.00009 0.00009 0.00019 -3.07598 D8 -0.03473 0.00107 0.00007 0.00003 0.00010 -0.03463 D9 0.07326 -0.00106 0.00005 0.00004 0.00009 0.07335 D10 3.11469 0.00106 0.00003 -0.00002 0.00000 3.11470 D11 2.76460 0.00423 0.00000 0.00000 0.00000 2.76460 D12 -0.28835 0.00213 0.00003 -0.00008 -0.00006 -0.28841 D13 -0.27897 0.00214 0.00002 0.00006 0.00008 -0.27889 D14 2.95126 0.00004 0.00005 -0.00002 0.00002 2.95128 D15 -3.11885 -0.00106 0.00001 0.00003 0.00004 -3.11881 D16 0.04923 -0.00106 0.00005 -0.00005 -0.00000 0.04923 D17 -0.06787 0.00107 -0.00001 0.00012 0.00010 -0.06776 D18 3.10022 0.00107 0.00003 0.00003 0.00006 3.10027 D19 2.22283 0.00000 0.00011 -0.00010 0.00001 2.22284 D20 -1.96234 0.00000 0.00006 -0.00005 0.00000 -1.96234 D21 0.08864 -0.00000 0.00013 -0.00015 -0.00002 0.08862 D22 -0.94414 0.00000 0.00007 -0.00001 0.00005 -0.94408 D23 1.15387 0.00000 0.00002 0.00003 0.00005 1.15392 D24 -3.07833 -0.00000 0.00009 -0.00007 0.00002 -3.07830 D25 2.95830 0.00000 0.00082 0.00005 0.00087 2.95917 D26 0.86668 0.00000 0.00085 0.00003 0.00088 0.86756 D27 -1.20722 0.00000 0.00082 0.00006 0.00088 -1.20634 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.423000D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4576 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4969 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.192 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3495 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6021 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4278 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9984 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1828 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2468 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2049 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.9519 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.6105 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.636 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.3887 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.7859 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.3936 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1257 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4648 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5549 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4968 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9854 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0853 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5336 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1675 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4838 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.86 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.5795 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.6362 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.9243 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.1988 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.7593 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -176.2515 -DE/DX = -0.0011 ! ! D8 D(1,2,3,13) -1.99 -DE/DX = 0.0011 ! ! D9 D(14,2,3,4) 4.1973 -DE/DX = -0.0011 ! ! D10 D(14,2,3,13) 178.4588 -DE/DX = 0.0011 ! ! D11 D(2,3,4,5) 158.4001 -DE/DX = 0.0042 ! ! D12 D(2,3,4,12) -16.5213 -DE/DX = 0.0021 ! ! D13 D(13,3,4,5) -15.9841 -DE/DX = 0.0021 ! ! D14 D(13,3,4,12) 169.0946 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -178.6972 -DE/DX = -0.0011 ! ! D16 D(3,4,5,11) 2.8205 -DE/DX = -0.0011 ! ! D17 D(12,4,5,6) -3.8884 -DE/DX = 0.0011 ! ! D18 D(12,4,5,11) 177.6293 -DE/DX = 0.0011 ! ! D19 D(4,5,6,7) 127.3589 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.4341 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0789 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.0951 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.112 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.3751 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4979 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6572 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02928497 RMS(Int)= 0.01083652 Iteration 2 RMS(Cart)= 0.00056474 RMS(Int)= 0.01083278 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.01083278 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083278 Iteration 1 RMS(Cart)= 0.01475877 RMS(Int)= 0.00547744 Iteration 2 RMS(Cart)= 0.00745426 RMS(Int)= 0.00612408 Iteration 3 RMS(Cart)= 0.00376819 RMS(Int)= 0.00685625 Iteration 4 RMS(Cart)= 0.00190562 RMS(Int)= 0.00729907 Iteration 5 RMS(Cart)= 0.00096389 RMS(Int)= 0.00753797 Iteration 6 RMS(Cart)= 0.00048759 RMS(Int)= 0.00766224 Iteration 7 RMS(Cart)= 0.00024667 RMS(Int)= 0.00772593 Iteration 8 RMS(Cart)= 0.00012479 RMS(Int)= 0.00775836 Iteration 9 RMS(Cart)= 0.00006313 RMS(Int)= 0.00777481 Iteration 10 RMS(Cart)= 0.00003194 RMS(Int)= 0.00778315 Iteration 11 RMS(Cart)= 0.00001616 RMS(Int)= 0.00778737 Iteration 12 RMS(Cart)= 0.00000817 RMS(Int)= 0.00778951 Iteration 13 RMS(Cart)= 0.00000414 RMS(Int)= 0.00779059 Iteration 14 RMS(Cart)= 0.00000209 RMS(Int)= 0.00779114 Iteration 15 RMS(Cart)= 0.00000106 RMS(Int)= 0.00779141 Iteration 16 RMS(Cart)= 0.00000054 RMS(Int)= 0.00779155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208349 -0.002875 -0.184261 2 6 0 0.364700 0.503824 1.218165 3 6 0 0.388291 -0.263660 2.320276 4 6 0 0.500834 0.253579 3.678339 5 6 0 0.252775 -0.457316 4.789565 6 6 0 0.381042 0.077488 6.181776 7 8 0 -0.841454 -0.171961 6.879278 8 1 0 -0.687771 0.025030 7.816107 9 1 0 1.220049 -0.426340 6.694520 10 1 0 0.617345 1.153687 6.151554 11 1 0 -0.041642 -1.504254 4.715002 12 1 0 0.785509 1.303018 3.775037 13 1 0 0.285051 -1.345167 2.217079 14 1 0 0.473337 1.584066 1.331733 15 1 0 -0.679647 0.429492 -0.666177 16 1 0 1.068313 0.276816 -0.809020 17 1 0 0.110334 -1.093423 -0.210228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499329 0.000000 3 C 2.524499 1.343219 0.000000 4 C 3.882138 2.476613 1.457579 0.000000 5 C 4.994741 3.700164 2.480576 1.342284 0.000000 6 C 6.368887 4.981914 3.876547 2.512480 1.496903 7 O 7.143127 5.827494 4.722836 3.496974 2.376061 8 H 8.050447 6.698490 5.607621 4.311164 3.205814 9 H 6.965665 5.620257 4.455592 3.174414 2.136687 10 H 6.453485 4.982417 4.091459 2.634495 2.140854 11 H 5.130245 4.052821 2.731049 2.111616 1.090101 12 H 4.208862 2.711713 2.174533 1.091656 2.100440 13 H 2.752102 2.103079 1.091314 2.176656 2.721581 14 H 2.210620 1.091615 2.097270 2.697686 4.021503 15 H 1.098964 2.155674 3.246514 4.505475 5.605440 16 H 1.099131 2.157796 3.247620 4.523159 5.705103 17 H 1.095252 2.157824 2.677540 4.133747 5.042108 6 7 8 9 10 6 C 0.000000 7 O 1.429415 0.000000 8 H 1.953497 0.969573 0.000000 9 H 1.104845 2.085339 2.258643 0.000000 10 H 1.102251 2.101194 2.397484 1.776105 0.000000 11 H 2.198180 2.664356 3.517534 2.583071 3.092345 12 H 2.730918 3.802483 4.487098 3.420948 2.387135 13 H 4.213310 4.937765 5.845762 4.665398 4.672771 14 H 5.079489 5.965530 6.769480 5.775707 4.841140 15 H 6.938547 7.571117 8.491925 7.649912 6.977687 16 H 7.027326 7.934641 8.805682 7.537942 7.030069 17 H 6.504002 7.212218 8.143093 7.025099 6.766006 11 12 13 14 15 11 H 0.000000 12 H 3.073839 0.000000 13 H 2.524214 3.112969 0.000000 14 H 4.609710 2.479148 3.065892 0.000000 15 H 5.753565 4.757532 3.520401 2.579546 0.000000 16 H 5.909232 4.706023 3.521591 2.577930 1.760420 17 H 4.944671 4.699057 2.446573 3.111007 1.775171 16 17 16 H 0.000000 17 H 1.775903 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8935941 0.7840957 0.7762170 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.7353405348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.54D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.036013 0.002580 0.009995 Rot= 0.999990 -0.000609 -0.001524 -0.004264 Ang= -0.52 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) = -309.831717419 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012020 0.000032941 -0.000011618 2 6 0.002745052 -0.000247898 -0.000180138 3 6 -0.001085925 -0.000086860 0.000951687 4 6 -0.000814900 0.000457815 -0.000955040 5 6 0.002684119 -0.000748194 0.000170977 6 6 -0.000119497 -0.000039777 -0.000043780 7 8 0.000089911 0.000026481 0.000028776 8 1 -0.000010159 0.000003757 -0.000014332 9 1 -0.000043094 0.000006417 -0.000056192 10 1 -0.000013672 -0.000037078 0.000016427 11 1 -0.000323868 0.000149237 -0.000055718 12 1 -0.001375020 0.000321883 0.000049309 13 1 -0.001362606 0.000206404 -0.000046058 14 1 -0.000348996 -0.000028241 0.000077062 15 1 0.000067783 -0.000058404 0.000003057 16 1 -0.000077681 -0.000003877 0.000078996 17 1 0.000000572 0.000045394 -0.000013414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745052 RMS 0.000679048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293051 RMS 0.000457146 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 24 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00235 0.00299 0.01517 0.01761 Eigenvalues --- 0.01994 0.02810 0.03000 0.03196 0.06990 Eigenvalues --- 0.07245 0.07497 0.07728 0.11754 0.12415 Eigenvalues --- 0.13828 0.14025 0.14451 0.15541 0.16166 Eigenvalues --- 0.16246 0.16854 0.17284 0.18278 0.20152 Eigenvalues --- 0.20879 0.22250 0.24536 0.32831 0.33144 Eigenvalues --- 0.33662 0.33825 0.33894 0.34226 0.34396 Eigenvalues --- 0.34775 0.34862 0.34980 0.35755 0.37659 Eigenvalues --- 0.44489 0.53765 0.61196 0.629741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64940504D-04 EMin= 2.27955238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01580256 RMS(Int)= 0.00019337 Iteration 2 RMS(Cart)= 0.00020030 RMS(Int)= 0.00004943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004943 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83332 -0.00006 0.00000 -0.00028 -0.00028 2.83304 R2 2.07674 -0.00008 0.00000 -0.00019 -0.00019 2.07655 R3 2.07706 -0.00011 0.00000 -0.00035 -0.00035 2.07671 R4 2.06973 -0.00004 0.00000 -0.00013 -0.00013 2.06959 R5 2.53832 -0.00015 0.00000 0.00027 0.00027 2.53858 R6 2.06285 -0.00005 0.00000 -0.00011 -0.00011 2.06275 R7 2.75443 -0.00075 0.00000 -0.00334 -0.00334 2.75109 R8 2.06228 -0.00007 0.00000 -0.00009 -0.00009 2.06220 R9 2.53655 -0.00004 0.00000 0.00039 0.00039 2.53694 R10 2.06293 -0.00004 0.00000 -0.00011 -0.00011 2.06282 R11 2.82874 -0.00009 0.00000 -0.00045 -0.00045 2.82829 R12 2.05999 -0.00005 0.00000 -0.00010 -0.00010 2.05989 R13 2.70120 -0.00007 0.00000 -0.00041 -0.00041 2.70080 R14 2.08785 -0.00006 0.00000 -0.00012 -0.00012 2.08773 R15 2.08295 -0.00004 0.00000 0.00002 0.00002 2.08297 R16 1.83223 -0.00001 0.00000 -0.00005 -0.00005 1.83218 A1 1.94065 0.00006 0.00000 0.00032 0.00032 1.94097 A2 1.94345 -0.00006 0.00000 -0.00027 -0.00027 1.94318 A3 1.94766 0.00002 0.00000 0.00012 0.00012 1.94778 A4 1.85754 -0.00001 0.00000 -0.00008 -0.00008 1.85746 A5 1.88497 -0.00003 0.00000 -0.00008 -0.00008 1.88489 A6 1.88590 0.00001 0.00000 -0.00003 -0.00003 1.88587 A7 2.18487 0.00004 0.00000 0.00032 0.00032 2.18519 A8 2.02876 0.00004 0.00000 0.00016 0.00016 2.02892 A9 2.06953 -0.00008 0.00000 -0.00046 -0.00046 2.06907 A10 2.16890 -0.00009 0.00000 0.00008 -0.00008 2.16882 A11 2.07944 -0.00007 0.00000 -0.00134 -0.00150 2.07793 A12 2.03430 0.00017 0.00000 0.00024 0.00008 2.03438 A13 2.17624 -0.00014 0.00000 -0.00024 -0.00041 2.17583 A14 2.03064 0.00016 0.00000 0.00030 0.00013 2.03076 A15 2.07601 -0.00001 0.00000 -0.00084 -0.00101 2.07500 A16 2.17112 0.00008 0.00000 0.00052 0.00052 2.17164 A17 2.09663 -0.00009 0.00000 -0.00054 -0.00055 2.09608 A18 2.01516 0.00001 0.00000 0.00010 0.00010 2.01526 A19 1.89463 0.00011 0.00000 0.00033 0.00033 1.89496 A20 1.91110 -0.00007 0.00000 -0.00022 -0.00022 1.91089 A21 1.91952 -0.00000 0.00000 0.00010 0.00010 1.91962 A22 1.92136 -0.00002 0.00000 -0.00002 -0.00002 1.92133 A23 1.94670 -0.00004 0.00000 0.00013 0.00013 1.94684 A24 1.87042 0.00002 0.00000 -0.00034 -0.00034 1.87008 A25 1.87598 0.00001 0.00000 0.00016 0.00016 1.87614 D1 2.10883 -0.00006 0.00000 -0.00116 -0.00116 2.10767 D2 -1.04033 0.00006 0.00000 0.00167 0.00167 -1.03866 D3 -2.10603 -0.00007 0.00000 -0.00123 -0.00123 -2.10726 D4 1.02799 0.00006 0.00000 0.00160 0.00160 1.02960 D5 0.00296 -0.00008 0.00000 -0.00137 -0.00137 0.00160 D6 3.13698 0.00005 0.00000 0.00147 0.00147 3.13845 D7 -3.10768 -0.00042 0.00000 0.01423 0.01421 -3.09346 D8 -0.00292 0.00021 0.00000 -0.02029 -0.02028 -0.02320 D9 0.04165 -0.00055 0.00000 0.01133 0.01132 0.05297 D10 -3.13677 0.00008 0.00000 -0.02319 -0.02318 3.12324 D11 2.89026 0.00229 0.00000 0.00000 -0.00000 2.89026 D12 -0.22486 0.00175 0.00000 0.03496 0.03496 -0.18990 D13 -0.21536 0.00168 0.00000 0.03373 0.03374 -0.18163 D14 2.95270 0.00114 0.00000 0.06869 0.06870 3.02139 D15 3.13266 -0.00035 0.00000 0.01611 0.01610 -3.13442 D16 0.01751 -0.00049 0.00000 0.01213 0.01213 0.02964 D17 -0.03604 0.00021 0.00000 -0.01967 -0.01966 -0.05570 D18 3.13200 0.00007 0.00000 -0.02365 -0.02364 3.10836 D19 2.22284 -0.00006 0.00000 -0.00018 -0.00018 2.22266 D20 -1.96232 -0.00006 0.00000 -0.00013 -0.00013 -1.96246 D21 0.08862 -0.00008 0.00000 -0.00062 -0.00062 0.08800 D22 -0.94409 0.00007 0.00000 0.00362 0.00362 -0.94046 D23 1.15394 0.00008 0.00000 0.00367 0.00367 1.15760 D24 -3.07830 0.00006 0.00000 0.00318 0.00318 -3.07512 D25 2.95916 -0.00002 0.00000 0.00025 0.00025 2.95942 D26 0.86752 0.00001 0.00000 0.00032 0.00032 0.86785 D27 -1.20642 0.00002 0.00000 0.00068 0.00068 -1.20574 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.049850 0.001800 NO RMS Displacement 0.015820 0.001200 NO Predicted change in Energy=-8.337039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202430 -0.002398 -0.181554 2 6 0 0.378309 0.502086 1.219197 3 6 0 0.401692 -0.265396 2.321486 4 6 0 0.516367 0.251286 3.677689 5 6 0 0.268052 -0.459515 4.789167 6 6 0 0.379222 0.079768 6.180866 7 8 0 -0.845419 -0.181877 6.869642 8 1 0 -0.701290 0.019243 7.807084 9 1 0 1.219918 -0.413310 6.701099 10 1 0 0.603860 1.158457 6.150090 11 1 0 -0.017174 -1.508934 4.714555 12 1 0 0.769819 1.308716 3.773573 13 1 0 0.263777 -1.343140 2.219936 14 1 0 0.499716 1.580985 1.332064 15 1 0 -0.684556 0.440729 -0.655259 16 1 0 1.059758 0.266904 -0.814127 17 1 0 0.090934 -1.091598 -0.206764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499181 0.000000 3 C 2.524695 1.343360 0.000000 4 C 3.880293 2.475104 1.455815 0.000000 5 C 4.992127 3.698853 2.478909 1.342491 0.000000 6 C 6.365407 4.979610 3.874849 2.512792 1.496667 7 O 7.130889 5.821756 4.716777 3.497236 2.375979 8 H 8.039622 6.693200 5.602622 4.311431 3.205723 9 H 6.969580 5.621165 4.457845 3.174536 2.136274 10 H 6.449686 4.979498 4.089796 2.635030 2.140727 11 H 5.127354 4.051930 2.729215 2.111429 1.090047 12 H 4.205233 2.707170 2.172993 1.091600 2.099962 13 H 2.751092 2.102250 1.091268 2.175095 2.716939 14 H 2.210547 1.091559 2.097066 2.696356 4.021053 15 H 1.098865 2.155698 3.246469 4.500283 5.599971 16 H 1.098946 2.157334 3.247840 4.524591 5.705382 17 H 1.095182 2.157726 2.677915 4.131986 5.038872 6 7 8 9 10 6 C 0.000000 7 O 1.429201 0.000000 8 H 1.953396 0.969546 0.000000 9 H 1.104780 2.085086 2.258616 0.000000 10 H 1.102262 2.101109 2.397260 1.775835 0.000000 11 H 2.197993 2.662982 3.516686 2.584018 3.092155 12 H 2.730923 3.796907 4.482869 3.426130 2.387038 13 H 4.210340 4.919208 5.831266 4.675426 4.671162 14 H 5.077308 5.965052 6.768112 5.772559 4.837639 15 H 6.927808 7.552328 8.472850 7.646725 6.963327 16 H 7.030511 7.929149 8.802722 7.547646 7.035838 17 H 6.500541 7.195824 8.129167 7.032301 6.762798 11 12 13 14 15 11 H 0.000000 12 H 3.073102 0.000000 13 H 2.515858 3.114836 0.000000 14 H 4.610425 2.471448 3.065043 0.000000 15 H 5.751651 4.741642 3.514011 2.579174 0.000000 16 H 5.905904 4.713431 3.525814 2.578098 1.760138 17 H 4.940166 4.697390 2.445818 3.110915 1.774982 16 17 16 H 0.000000 17 H 1.775679 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7413928 0.7857914 0.7775487 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8198240042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.53D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.012181 -0.001245 -0.002035 Rot= 0.999999 -0.000197 0.000325 -0.000931 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) = -309.831798115 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010724 -0.000001698 0.000031361 2 6 0.002800792 -0.000180846 -0.000142727 3 6 -0.002894232 -0.000260573 0.000294299 4 6 -0.002665106 0.001254432 -0.000207931 5 6 0.002702016 -0.000803870 0.000037181 6 6 0.000077384 0.000026462 0.000003977 7 8 -0.000044173 -0.000001888 0.000009112 8 1 0.000008478 0.000001012 -0.000001449 9 1 -0.000002527 -0.000008011 -0.000004544 10 1 -0.000021679 -0.000017845 0.000001362 11 1 -0.000006759 0.000000781 -0.000003440 12 1 0.000015567 -0.000001541 0.000044591 13 1 0.000021599 0.000004798 -0.000052518 14 1 -0.000007960 -0.000005403 0.000009445 15 1 0.000006758 0.000000485 0.000001778 16 1 0.000011501 -0.000001948 -0.000012502 17 1 0.000009066 -0.000004347 -0.000007995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894232 RMS 0.000805785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002924247 RMS 0.000504811 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 24 out of 51 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= -8.07D-05 DEPred=-8.34D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 1.5202D+00 2.9663D-01 Trust test= 9.68D-01 RLast= 9.89D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00235 0.00299 0.01568 0.01763 Eigenvalues --- 0.02013 0.02813 0.02979 0.03195 0.06989 Eigenvalues --- 0.07244 0.07496 0.07728 0.11753 0.12414 Eigenvalues --- 0.13828 0.14027 0.14447 0.15535 0.16166 Eigenvalues --- 0.16245 0.16851 0.17288 0.18277 0.20151 Eigenvalues --- 0.20878 0.22251 0.24539 0.32831 0.33145 Eigenvalues --- 0.33664 0.33826 0.33898 0.34227 0.34401 Eigenvalues --- 0.34775 0.34861 0.34982 0.35757 0.37679 Eigenvalues --- 0.44482 0.53765 0.61197 0.629541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03958026D-07 EMin= 2.27953633D-03 Quartic linear search produced a step of -0.02433. Iteration 1 RMS(Cart)= 0.00093233 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83304 -0.00001 0.00001 -0.00005 -0.00005 2.83300 R2 2.07655 -0.00001 0.00000 -0.00002 -0.00001 2.07654 R3 2.07671 0.00002 0.00001 0.00003 0.00004 2.07674 R4 2.06959 0.00000 0.00000 0.00001 0.00001 2.06961 R5 2.53858 -0.00006 -0.00001 -0.00008 -0.00008 2.53850 R6 2.06275 -0.00001 0.00000 -0.00001 -0.00001 2.06274 R7 2.75109 0.00005 0.00008 0.00012 0.00020 2.75130 R8 2.06220 -0.00000 0.00000 -0.00003 -0.00003 2.06217 R9 2.53694 -0.00004 -0.00001 -0.00005 -0.00006 2.53688 R10 2.06282 0.00001 0.00000 -0.00001 -0.00001 2.06282 R11 2.82829 0.00001 0.00001 0.00001 0.00002 2.82831 R12 2.05989 0.00000 0.00000 -0.00000 -0.00000 2.05989 R13 2.70080 0.00003 0.00001 0.00006 0.00007 2.70087 R14 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 R15 2.08297 -0.00002 -0.00000 -0.00004 -0.00004 2.08293 R16 1.83218 0.00000 0.00000 -0.00000 0.00000 1.83218 A1 1.94097 -0.00000 -0.00001 0.00008 0.00007 1.94104 A2 1.94318 0.00000 0.00001 -0.00004 -0.00003 1.94315 A3 1.94778 0.00001 -0.00000 0.00004 0.00004 1.94782 A4 1.85746 -0.00000 0.00000 -0.00003 -0.00003 1.85743 A5 1.88489 0.00000 0.00000 0.00003 0.00003 1.88493 A6 1.88587 -0.00001 0.00000 -0.00009 -0.00009 1.88578 A7 2.18519 -0.00001 -0.00001 -0.00000 -0.00001 2.18518 A8 2.02892 0.00001 -0.00000 0.00007 0.00007 2.02899 A9 2.06907 -0.00001 0.00001 -0.00007 -0.00006 2.06901 A10 2.16882 -0.00002 0.00000 -0.00026 -0.00025 2.16857 A11 2.07793 0.00006 0.00004 -0.00023 -0.00019 2.07775 A12 2.03438 0.00005 -0.00000 0.00050 0.00050 2.03488 A13 2.17583 -0.00003 0.00001 -0.00026 -0.00025 2.17558 A14 2.03076 0.00005 -0.00000 0.00042 0.00042 2.03119 A15 2.07500 0.00006 0.00002 -0.00016 -0.00013 2.07487 A16 2.17164 0.00001 -0.00001 0.00003 0.00002 2.17166 A17 2.09608 -0.00001 0.00001 -0.00006 -0.00004 2.09604 A18 2.01526 0.00000 -0.00000 0.00002 0.00002 2.01529 A19 1.89496 -0.00000 -0.00001 0.00001 0.00001 1.89497 A20 1.91089 -0.00001 0.00001 -0.00004 -0.00004 1.91085 A21 1.91962 0.00000 -0.00000 0.00002 0.00002 1.91964 A22 1.92133 0.00001 0.00000 0.00003 0.00003 1.92136 A23 1.94684 -0.00001 -0.00000 -0.00008 -0.00008 1.94675 A24 1.87008 0.00001 0.00001 0.00006 0.00007 1.87015 A25 1.87614 -0.00002 -0.00000 -0.00005 -0.00006 1.87608 D1 2.10767 0.00000 0.00003 -0.00005 -0.00002 2.10765 D2 -1.03866 0.00000 -0.00004 -0.00007 -0.00011 -1.03877 D3 -2.10726 0.00000 0.00003 -0.00006 -0.00003 -2.10729 D4 1.02960 -0.00000 -0.00004 -0.00008 -0.00011 1.02948 D5 0.00160 -0.00000 0.00003 -0.00018 -0.00014 0.00145 D6 3.13845 -0.00001 -0.00004 -0.00019 -0.00023 3.13822 D7 -3.09346 -0.00076 -0.00035 -0.00066 -0.00100 -3.09447 D8 -0.02320 0.00073 0.00049 -0.00038 0.00011 -0.02309 D9 0.05297 -0.00076 -0.00028 -0.00064 -0.00092 0.05205 D10 3.12324 0.00074 0.00056 -0.00037 0.00019 3.12343 D11 2.89026 0.00292 0.00000 0.00000 0.00000 2.89026 D12 -0.18990 0.00147 -0.00085 -0.00004 -0.00089 -0.19080 D13 -0.18163 0.00146 -0.00082 -0.00024 -0.00106 -0.18269 D14 3.02139 0.00000 -0.00167 -0.00029 -0.00196 3.01944 D15 -3.13442 -0.00076 -0.00039 -0.00053 -0.00092 -3.13535 D16 0.02964 -0.00076 -0.00029 -0.00051 -0.00081 0.02883 D17 -0.05570 0.00073 0.00048 -0.00047 0.00001 -0.05569 D18 3.10836 0.00074 0.00058 -0.00045 0.00012 3.10849 D19 2.22266 -0.00000 0.00000 0.00003 0.00003 2.22269 D20 -1.96246 -0.00000 0.00000 0.00004 0.00005 -1.96241 D21 0.08800 0.00001 0.00002 0.00011 0.00012 0.08812 D22 -0.94046 -0.00001 -0.00009 0.00001 -0.00008 -0.94054 D23 1.15760 -0.00001 -0.00009 0.00002 -0.00006 1.15754 D24 -3.07512 0.00001 -0.00008 0.00009 0.00001 -3.07511 D25 2.95942 -0.00000 -0.00001 0.00005 0.00004 2.95946 D26 0.86785 0.00000 -0.00001 0.00008 0.00007 0.86792 D27 -1.20574 -0.00000 -0.00002 0.00003 0.00002 -1.20572 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002956 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-1.554540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202906 -0.002482 -0.181603 2 6 0 0.377584 0.502063 1.219251 3 6 0 0.400946 -0.265445 2.321469 4 6 0 0.515661 0.251549 3.677666 5 6 0 0.267288 -0.459271 4.789080 6 6 0 0.379471 0.079621 6.180862 7 8 0 -0.845086 -0.181278 6.870145 8 1 0 -0.700351 0.019579 7.807550 9 1 0 1.220051 -0.414205 6.700576 10 1 0 0.604798 1.158149 6.150247 11 1 0 -0.018671 -1.508481 4.714336 12 1 0 0.769963 1.308747 3.773798 13 1 0 0.264033 -1.343269 2.219560 14 1 0 0.498152 1.581029 1.332307 15 1 0 -0.684157 0.439902 -0.655845 16 1 0 1.060395 0.267584 -0.813666 17 1 0 0.092432 -1.091788 -0.206988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499156 0.000000 3 C 2.524627 1.343316 0.000000 4 C 3.880245 2.475000 1.455923 0.000000 5 C 4.992043 3.698650 2.478817 1.342459 0.000000 6 C 6.365444 4.979563 3.874848 2.512787 1.496679 7 O 7.131438 5.821897 4.717005 3.497269 2.376023 8 H 8.040083 6.693312 5.602784 4.311432 3.205743 9 H 6.969110 5.620874 4.457537 3.174489 2.136260 10 H 6.449877 4.979639 4.089953 2.635058 2.140733 11 H 5.127119 4.051534 2.728925 2.111374 1.090046 12 H 4.205482 2.707474 2.173365 1.091595 2.099850 13 H 2.750824 2.102086 1.091254 2.175507 2.717332 14 H 2.210566 1.091552 2.096987 2.696021 4.020622 15 H 1.098859 2.155723 3.246438 4.500483 5.600086 16 H 1.098966 2.157304 3.247778 4.524274 5.705094 17 H 1.095188 2.157737 2.677895 4.132096 5.038983 6 7 8 9 10 6 C 0.000000 7 O 1.429237 0.000000 8 H 1.953391 0.969547 0.000000 9 H 1.104781 2.085138 2.258651 0.000000 10 H 1.102239 2.101066 2.397167 1.775865 0.000000 11 H 2.198019 2.663070 3.516765 2.583993 3.092163 12 H 2.730786 3.796830 4.482737 3.425956 2.386937 13 H 4.210683 4.920194 5.832069 4.675107 4.671564 14 H 5.077085 5.964701 6.767814 5.772383 4.837638 15 H 6.928323 7.553296 8.473841 7.646727 6.964206 16 H 7.030108 7.929268 8.802676 7.546798 7.035393 17 H 6.500710 7.196790 8.129974 7.031720 6.763075 11 12 13 14 15 11 H 0.000000 12 H 3.073000 0.000000 13 H 2.516172 3.115255 0.000000 14 H 4.609804 2.471618 3.064890 0.000000 15 H 5.751340 4.742477 3.513790 2.579297 0.000000 16 H 5.905726 4.713088 3.525550 2.578072 1.760132 17 H 4.940183 4.697689 2.445573 3.110947 1.775003 16 17 16 H 0.000000 17 H 1.775642 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7505276 0.7857390 0.7775136 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8193759311 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.53D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000582 -0.000014 0.000113 Rot= 1.000000 0.000017 -0.000020 0.000053 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) = -309.831798276 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004591 -0.000000317 0.000004860 2 6 0.002792367 -0.000159138 -0.000172232 3 6 -0.002833508 -0.000178827 0.000322708 4 6 -0.002652086 0.001156424 -0.000231403 5 6 0.002693116 -0.000816210 0.000079500 6 6 0.000035958 0.000012610 -0.000001043 7 8 -0.000022143 -0.000002509 0.000006413 8 1 0.000004271 -0.000000118 0.000000469 9 1 -0.000005872 -0.000003801 -0.000003816 10 1 -0.000010372 -0.000007348 -0.000000623 11 1 0.000000451 -0.000001244 0.000003172 12 1 -0.000003782 0.000001119 0.000000721 13 1 -0.000000029 0.000002884 -0.000000423 14 1 -0.000001381 -0.000001397 -0.000001495 15 1 0.000002176 -0.000000066 0.000000256 16 1 0.000002934 -0.000001056 -0.000004309 17 1 0.000002492 -0.000001008 -0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833508 RMS 0.000796677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910638 RMS 0.000501959 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 24 out of 51 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=-1.55D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.17D-03 DXMaxT set to 9.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00228 0.00235 0.00299 0.01602 0.01756 Eigenvalues --- 0.01983 0.02812 0.02902 0.03196 0.06990 Eigenvalues --- 0.07244 0.07449 0.07728 0.11753 0.12368 Eigenvalues --- 0.13714 0.14094 0.14446 0.15671 0.16166 Eigenvalues --- 0.16221 0.16921 0.17409 0.18005 0.19945 Eigenvalues --- 0.20872 0.22265 0.24506 0.32845 0.33067 Eigenvalues --- 0.33589 0.33824 0.33859 0.34229 0.34416 Eigenvalues --- 0.34769 0.34858 0.34984 0.35802 0.38015 Eigenvalues --- 0.44239 0.53763 0.61259 0.632651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.07122456D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02279 -0.02279 Iteration 1 RMS(Cart)= 0.00009705 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83300 0.00000 -0.00000 0.00001 0.00001 2.83300 R2 2.07654 -0.00000 -0.00000 -0.00001 -0.00001 2.07654 R3 2.07674 0.00000 0.00000 0.00001 0.00001 2.07676 R4 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R5 2.53850 0.00000 -0.00000 0.00000 0.00000 2.53850 R6 2.06274 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 R7 2.75130 -0.00001 0.00000 -0.00003 -0.00002 2.75127 R8 2.06217 -0.00000 -0.00000 -0.00001 -0.00001 2.06216 R9 2.53688 0.00000 -0.00000 0.00000 0.00000 2.53688 R10 2.06282 0.00000 -0.00000 -0.00000 -0.00000 2.06281 R11 2.82831 0.00000 0.00000 0.00000 0.00001 2.82832 R12 2.05989 0.00000 -0.00000 0.00000 0.00000 2.05989 R13 2.70087 0.00002 0.00000 0.00004 0.00004 2.70091 R14 2.08773 -0.00000 0.00000 -0.00001 -0.00001 2.08772 R15 2.08293 -0.00001 -0.00000 -0.00002 -0.00002 2.08291 R16 1.83218 0.00000 0.00000 0.00000 0.00000 1.83218 A1 1.94104 -0.00000 0.00000 0.00001 0.00001 1.94105 A2 1.94315 0.00000 -0.00000 0.00000 0.00000 1.94315 A3 1.94782 0.00000 0.00000 0.00002 0.00002 1.94784 A4 1.85743 -0.00000 -0.00000 -0.00001 -0.00001 1.85742 A5 1.88493 -0.00000 0.00000 0.00001 0.00001 1.88493 A6 1.88578 -0.00000 -0.00000 -0.00003 -0.00003 1.88575 A7 2.18518 -0.00000 -0.00000 -0.00000 -0.00000 2.18517 A8 2.02899 -0.00000 0.00000 -0.00001 -0.00000 2.02898 A9 2.06901 0.00000 -0.00000 0.00001 0.00001 2.06902 A10 2.16857 0.00003 -0.00001 0.00003 0.00002 2.16859 A11 2.07775 0.00008 -0.00000 -0.00001 -0.00002 2.07773 A12 2.03488 -0.00003 0.00001 -0.00001 -0.00000 2.03488 A13 2.17558 0.00002 -0.00001 -0.00001 -0.00002 2.17557 A14 2.03119 -0.00002 0.00001 0.00001 0.00002 2.03121 A15 2.07487 0.00007 -0.00000 -0.00000 -0.00000 2.07487 A16 2.17166 0.00000 0.00000 0.00001 0.00001 2.17167 A17 2.09604 0.00000 -0.00000 0.00002 0.00002 2.09606 A18 2.01529 -0.00000 0.00000 -0.00003 -0.00003 2.01526 A19 1.89497 0.00000 0.00000 -0.00000 -0.00000 1.89497 A20 1.91085 -0.00000 -0.00000 -0.00002 -0.00003 1.91083 A21 1.91964 0.00000 0.00000 0.00001 0.00001 1.91965 A22 1.92136 0.00000 0.00000 -0.00001 -0.00001 1.92135 A23 1.94675 -0.00000 -0.00000 -0.00004 -0.00004 1.94672 A24 1.87015 0.00001 0.00000 0.00006 0.00006 1.87021 A25 1.87608 -0.00001 -0.00000 -0.00003 -0.00003 1.87605 D1 2.10765 0.00000 -0.00000 0.00008 0.00008 2.10772 D2 -1.03877 0.00000 -0.00000 0.00003 0.00003 -1.03874 D3 -2.10729 0.00000 -0.00000 0.00007 0.00007 -2.10722 D4 1.02948 -0.00000 -0.00000 0.00003 0.00002 1.02950 D5 0.00145 -0.00000 -0.00000 0.00005 0.00005 0.00150 D6 3.13822 -0.00000 -0.00001 0.00000 -0.00000 3.13822 D7 -3.09447 -0.00074 -0.00002 -0.00009 -0.00012 -3.09458 D8 -0.02309 0.00073 0.00000 -0.00007 -0.00007 -0.02315 D9 0.05205 -0.00074 -0.00002 -0.00004 -0.00006 0.05198 D10 3.12343 0.00073 0.00000 -0.00002 -0.00002 3.12341 D11 2.89026 0.00291 0.00000 0.00000 0.00000 2.89027 D12 -0.19080 0.00147 -0.00002 0.00007 0.00005 -0.19075 D13 -0.18269 0.00147 -0.00002 -0.00002 -0.00004 -0.18273 D14 3.01944 0.00003 -0.00004 0.00004 0.00000 3.01944 D15 -3.13535 -0.00074 -0.00002 -0.00005 -0.00007 -3.13542 D16 0.02883 -0.00073 -0.00002 0.00003 0.00001 0.02884 D17 -0.05569 0.00073 0.00000 -0.00011 -0.00012 -0.05581 D18 3.10849 0.00073 0.00000 -0.00004 -0.00003 3.10845 D19 2.22269 -0.00000 0.00000 0.00002 0.00002 2.22272 D20 -1.96241 -0.00000 0.00000 -0.00000 -0.00000 -1.96241 D21 0.08812 0.00000 0.00000 0.00006 0.00007 0.08819 D22 -0.94054 -0.00000 -0.00000 -0.00005 -0.00005 -0.94060 D23 1.15754 -0.00000 -0.00000 -0.00008 -0.00008 1.15746 D24 -3.07511 0.00000 0.00000 -0.00001 -0.00001 -3.07512 D25 2.95946 -0.00000 0.00000 -0.00014 -0.00014 2.95932 D26 0.86792 0.00000 0.00000 -0.00011 -0.00011 0.86781 D27 -1.20572 -0.00000 0.00000 -0.00016 -0.00016 -1.20588 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-8.423897D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4559 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3425 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4967 -DE/DX = 0.0 ! ! R12 R(5,11) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4292 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2136 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3343 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.602 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4231 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9983 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0473 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2015 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2523 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5457 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2498 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0461 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.5899 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6518 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3784 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.8814 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.4269 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0941 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4674 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5738 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4837 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.987 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0858 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5408 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1516 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4916 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.7592 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.5171 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.7388 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 58.9849 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.0833 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.807 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.2999 -DE/DX = -0.0007 ! ! D8 D(1,2,3,13) -1.3227 -DE/DX = 0.0007 ! ! D9 D(14,2,3,4) 2.9822 -DE/DX = -0.0007 ! ! D10 D(14,2,3,13) 178.9594 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) 165.6 -DE/DX = 0.0029 ! ! D12 D(2,3,4,12) -10.9318 -DE/DX = 0.0015 ! ! D13 D(13,3,4,5) -10.4673 -DE/DX = 0.0015 ! ! D14 D(13,3,4,12) 173.0009 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.6422 -DE/DX = -0.0007 ! ! D16 D(3,4,5,11) 1.6517 -DE/DX = -0.0007 ! ! D17 D(12,4,5,6) -3.1908 -DE/DX = 0.0007 ! ! D18 D(12,4,5,11) 178.1031 -DE/DX = 0.0007 ! ! D19 D(4,5,6,7) 127.3508 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.4379 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0489 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.8891 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.3221 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.191 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5645 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.728 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.0827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02920039 RMS(Int)= 0.01084033 Iteration 2 RMS(Cart)= 0.00056918 RMS(Int)= 0.01083660 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.01083660 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083660 Iteration 1 RMS(Cart)= 0.01473771 RMS(Int)= 0.00548167 Iteration 2 RMS(Cart)= 0.00745031 RMS(Int)= 0.00612861 Iteration 3 RMS(Cart)= 0.00376805 RMS(Int)= 0.00686157 Iteration 4 RMS(Cart)= 0.00190608 RMS(Int)= 0.00730497 Iteration 5 RMS(Cart)= 0.00096429 RMS(Int)= 0.00754423 Iteration 6 RMS(Cart)= 0.00048785 RMS(Int)= 0.00766870 Iteration 7 RMS(Cart)= 0.00024682 RMS(Int)= 0.00773249 Iteration 8 RMS(Cart)= 0.00012487 RMS(Int)= 0.00776498 Iteration 9 RMS(Cart)= 0.00006318 RMS(Int)= 0.00778146 Iteration 10 RMS(Cart)= 0.00003196 RMS(Int)= 0.00778982 Iteration 11 RMS(Cart)= 0.00001617 RMS(Int)= 0.00779405 Iteration 12 RMS(Cart)= 0.00000818 RMS(Int)= 0.00779619 Iteration 13 RMS(Cart)= 0.00000414 RMS(Int)= 0.00779727 Iteration 14 RMS(Cart)= 0.00000209 RMS(Int)= 0.00779782 Iteration 15 RMS(Cart)= 0.00000106 RMS(Int)= 0.00779810 Iteration 16 RMS(Cart)= 0.00000054 RMS(Int)= 0.00779824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239027 -0.008881 -0.190265 2 6 0 0.370941 0.504116 1.212259 3 6 0 0.318629 -0.251912 2.321620 4 6 0 0.431090 0.270281 3.675999 5 6 0 0.243513 -0.452878 4.791517 6 6 0 0.391186 0.082003 6.181574 7 8 0 -0.799699 -0.216987 6.913387 8 1 0 -0.626489 -0.016923 7.846160 9 1 0 1.263806 -0.390441 6.667451 10 1 0 0.584746 1.166660 6.149234 11 1 0 -0.015286 -1.509438 4.720984 12 1 0 0.688403 1.327095 3.768264 13 1 0 0.177249 -1.329574 2.224216 14 1 0 0.525571 1.579275 1.320449 15 1 0 -0.610077 0.459968 -0.707003 16 1 0 1.132508 0.223437 -0.786749 17 1 0 0.090297 -1.093797 -0.210351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499213 0.000000 3 C 2.524869 1.343502 0.000000 4 C 3.881084 2.475543 1.455911 0.000000 5 C 5.001530 3.707177 2.479198 1.342581 0.000000 6 C 6.374303 4.987252 3.875049 2.512955 1.496718 7 O 7.182209 5.864576 4.726119 3.497563 2.376188 8 H 8.082902 6.728670 5.609725 4.311751 3.205901 9 H 6.944352 5.599694 4.449585 3.174705 2.136358 10 H 6.456830 4.985820 4.090696 2.635146 2.140733 11 H 5.141664 4.063831 2.729436 2.111550 1.090078 12 H 4.201990 2.703930 2.173195 1.091595 2.100781 13 H 2.752774 2.103330 1.091252 2.175234 2.713672 14 H 2.210567 1.091596 2.097239 2.696481 4.032061 15 H 1.099006 2.155901 3.246817 4.508960 5.638761 16 H 1.099124 2.157498 3.248124 4.517776 5.689004 17 H 1.095247 2.157755 2.678019 4.132865 5.045090 6 7 8 9 10 6 C 0.000000 7 O 1.429388 0.000000 8 H 1.953534 0.969584 0.000000 9 H 1.104874 2.085335 2.258779 0.000000 10 H 1.102267 2.101213 2.397398 1.776017 0.000000 11 H 2.198005 2.663150 3.516802 2.583982 3.092157 12 H 2.731786 3.806630 4.490497 3.418524 2.388619 13 H 4.207017 4.917377 5.828833 4.669573 4.669368 14 H 5.088262 6.021947 6.816156 5.745886 4.846742 15 H 6.971217 7.652749 8.566463 7.656188 6.995355 16 H 7.009072 7.951068 8.813567 7.480588 7.021223 17 H 6.506131 7.232464 8.159707 7.012560 6.767456 11 12 13 14 15 11 H 0.000000 12 H 3.073886 0.000000 13 H 2.510631 3.115004 0.000000 14 H 4.625614 2.466152 3.065865 0.000000 15 H 5.804772 4.739829 3.523406 2.579362 0.000000 16 H 5.886884 4.707806 3.519982 2.578169 1.760371 17 H 4.949947 4.695512 2.447503 3.110969 1.775210 16 17 16 H 0.000000 17 H 1.775822 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6141794 0.7805651 0.7708138 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6717079320 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.50D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.036015 0.002197 0.009179 Rot= 0.999989 -0.000553 -0.001534 -0.004484 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) = -309.832289434 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004068 0.000026538 -0.000017120 2 6 0.001442392 -0.000248340 -0.000024374 3 6 0.000181678 0.000087992 0.000433606 4 6 0.000369922 -0.000149196 -0.000492749 5 6 0.001442542 -0.000310350 0.000074475 6 6 -0.000050847 -0.000028967 -0.000036990 7 8 0.000058164 0.000026128 0.000029488 8 1 -0.000004886 0.000003302 -0.000014486 9 1 -0.000054891 0.000003414 -0.000055158 10 1 -0.000021362 -0.000043922 0.000015278 11 1 -0.000343603 0.000127042 -0.000029890 12 1 -0.001336705 0.000307517 0.000009183 13 1 -0.001314658 0.000217263 -0.000007376 14 1 -0.000365656 0.000002547 0.000047177 15 1 0.000066865 -0.000058594 0.000013056 16 1 -0.000078341 -0.000004123 0.000072655 17 1 0.000005318 0.000041749 -0.000016774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442542 RMS 0.000418342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070333 RMS 0.000265616 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 25 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00228 0.00235 0.00299 0.01604 0.01755 Eigenvalues --- 0.01980 0.02809 0.02902 0.03196 0.06990 Eigenvalues --- 0.07244 0.07449 0.07728 0.11753 0.12369 Eigenvalues --- 0.13700 0.14087 0.14450 0.15675 0.16165 Eigenvalues --- 0.16222 0.16919 0.17405 0.18006 0.19941 Eigenvalues --- 0.20870 0.22265 0.24507 0.32844 0.33067 Eigenvalues --- 0.33589 0.33824 0.33859 0.34229 0.34416 Eigenvalues --- 0.34769 0.34858 0.34984 0.35802 0.38014 Eigenvalues --- 0.44239 0.53763 0.61258 0.632641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43031013D-04 EMin= 2.27999181D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01352450 RMS(Int)= 0.00015448 Iteration 2 RMS(Cart)= 0.00015698 RMS(Int)= 0.00004010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004010 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83310 -0.00005 0.00000 -0.00040 -0.00040 2.83271 R2 2.07682 -0.00008 0.00000 -0.00016 -0.00016 2.07666 R3 2.07704 -0.00010 0.00000 -0.00040 -0.00040 2.07664 R4 2.06972 -0.00004 0.00000 -0.00013 -0.00013 2.06959 R5 2.53885 -0.00015 0.00000 -0.00001 -0.00001 2.53884 R6 2.06282 -0.00004 0.00000 -0.00005 -0.00005 2.06277 R7 2.75127 -0.00048 0.00000 -0.00172 -0.00172 2.74956 R8 2.06217 -0.00004 0.00000 0.00002 0.00002 2.06218 R9 2.53711 -0.00004 0.00000 0.00019 0.00019 2.53730 R10 2.06282 -0.00002 0.00000 -0.00004 -0.00004 2.06278 R11 2.82839 -0.00008 0.00000 -0.00044 -0.00044 2.82794 R12 2.05995 -0.00004 0.00000 -0.00008 -0.00008 2.05987 R13 2.70115 -0.00004 0.00000 -0.00058 -0.00058 2.70057 R14 2.08791 -0.00007 0.00000 -0.00004 -0.00004 2.08787 R15 2.08298 -0.00005 0.00000 0.00016 0.00016 2.08315 R16 1.83225 -0.00001 0.00000 -0.00006 -0.00006 1.83218 A1 1.94107 0.00005 0.00000 0.00032 0.00032 1.94138 A2 1.94318 -0.00005 0.00000 -0.00038 -0.00038 1.94280 A3 1.94771 0.00002 0.00000 0.00005 0.00005 1.94776 A4 1.85742 -0.00001 0.00000 0.00000 0.00000 1.85743 A5 1.88499 -0.00003 0.00000 -0.00008 -0.00008 1.88491 A6 1.88579 0.00001 0.00000 0.00009 0.00009 1.88588 A7 2.18522 0.00002 0.00000 0.00029 0.00029 2.18551 A8 2.02886 0.00003 0.00000 0.00018 0.00018 2.02904 A9 2.06910 -0.00004 0.00000 -0.00046 -0.00046 2.06863 A10 2.16917 -0.00004 0.00000 -0.00011 -0.00025 2.16892 A11 2.07952 -0.00004 0.00000 -0.00035 -0.00049 2.07904 A12 2.03448 0.00008 0.00000 0.00030 0.00017 2.03465 A13 2.17602 -0.00009 0.00000 -0.00000 -0.00014 2.17588 A14 2.03094 0.00007 0.00000 0.00007 -0.00007 2.03087 A15 2.07622 0.00002 0.00000 -0.00003 -0.00017 2.07605 A16 2.17170 0.00006 0.00000 0.00028 0.00028 2.17198 A17 2.09610 -0.00006 0.00000 -0.00059 -0.00059 2.09552 A18 2.01518 0.00000 0.00000 0.00039 0.00038 2.01556 A19 1.89498 0.00009 0.00000 0.00036 0.00036 1.89535 A20 1.91084 -0.00006 0.00000 -0.00001 -0.00001 1.91083 A21 1.91956 -0.00000 0.00000 0.00006 0.00006 1.91962 A22 1.92135 -0.00001 0.00000 0.00002 0.00002 1.92137 A23 1.94674 -0.00004 0.00000 0.00033 0.00033 1.94707 A24 1.87023 0.00002 0.00000 -0.00077 -0.00077 1.86946 A25 1.87606 0.00000 0.00000 0.00032 0.00032 1.87638 D1 2.10771 -0.00006 0.00000 -0.00154 -0.00154 2.10618 D2 -1.03875 0.00006 0.00000 0.00176 0.00176 -1.03700 D3 -2.10720 -0.00006 0.00000 -0.00157 -0.00157 -2.10877 D4 1.02952 0.00006 0.00000 0.00172 0.00172 1.03124 D5 0.00150 -0.00007 0.00000 -0.00169 -0.00169 -0.00019 D6 3.13822 0.00005 0.00000 0.00161 0.00161 3.13983 D7 -3.12633 -0.00011 0.00000 0.01230 0.01230 -3.11403 D8 0.00861 -0.00014 0.00000 -0.01900 -0.01900 -0.01039 D9 0.02023 -0.00024 0.00000 0.00894 0.00894 0.02917 D10 -3.12801 -0.00026 0.00000 -0.02237 -0.02236 3.13281 D11 3.01593 0.00095 0.00000 0.00000 -0.00000 3.01593 D12 -0.12718 0.00105 0.00000 0.03135 0.03135 -0.09583 D13 -0.11917 0.00098 0.00000 0.03057 0.03058 -0.08860 D14 3.02091 0.00107 0.00000 0.06192 0.06192 3.08283 D15 3.11600 -0.00004 0.00000 0.01403 0.01403 3.13003 D16 -0.00292 -0.00018 0.00000 0.00931 0.00931 0.00638 D17 -0.02404 -0.00013 0.00000 -0.01807 -0.01807 -0.04211 D18 3.14022 -0.00027 0.00000 -0.02280 -0.02279 3.11742 D19 2.22271 -0.00006 0.00000 -0.00060 -0.00060 2.22211 D20 -1.96240 -0.00006 0.00000 -0.00036 -0.00036 -1.96276 D21 0.08819 -0.00007 0.00000 -0.00127 -0.00127 0.08691 D22 -0.94060 0.00007 0.00000 0.00392 0.00392 -0.93668 D23 1.15748 0.00007 0.00000 0.00416 0.00416 1.16163 D24 -3.07512 0.00006 0.00000 0.00324 0.00324 -3.07188 D25 2.95931 -0.00002 0.00000 0.00125 0.00125 2.96056 D26 0.86777 0.00001 0.00000 0.00103 0.00103 0.86880 D27 -1.20596 0.00002 0.00000 0.00177 0.00177 -1.20419 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.041226 0.001800 NO RMS Displacement 0.013534 0.001200 NO Predicted change in Energy=-7.212202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234196 -0.008321 -0.188671 2 6 0 0.382799 0.501911 1.212969 3 6 0 0.330466 -0.254055 2.322362 4 6 0 0.444723 0.267986 3.675673 5 6 0 0.257162 -0.454876 4.791507 6 6 0 0.389824 0.083865 6.181334 7 8 0 -0.802705 -0.225197 6.905644 8 1 0 -0.638361 -0.020653 7.839015 9 1 0 1.263754 -0.378910 6.674074 10 1 0 0.573650 1.170282 6.148347 11 1 0 0.005513 -1.513104 4.720756 12 1 0 0.673588 1.331363 3.767251 13 1 0 0.158098 -1.327300 2.226008 14 1 0 0.547387 1.575572 1.321103 15 1 0 -0.614271 0.469279 -0.698207 16 1 0 1.124992 0.215787 -0.791882 17 1 0 0.074600 -1.091625 -0.208539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499004 0.000000 3 C 2.524864 1.343494 0.000000 4 C 3.879925 2.474564 1.455003 0.000000 5 C 5.000210 3.706368 2.478382 1.342682 0.000000 6 C 6.372573 4.985927 3.874194 2.513017 1.496483 7 O 7.172970 5.860091 4.721376 3.497431 2.376058 8 H 8.074976 6.724607 5.605940 4.311589 3.205904 9 H 6.949431 5.601393 4.452417 3.174854 2.136132 10 H 6.454621 4.984086 4.089748 2.635314 2.140636 11 H 5.139955 4.062906 2.728203 2.111252 1.090036 12 H 4.199659 2.701279 2.172323 1.091575 2.100752 13 H 2.752484 2.103034 1.091260 2.174539 2.711590 14 H 2.210480 1.091572 2.096928 2.695240 4.031209 15 H 1.098920 2.155877 3.246472 4.504755 5.634751 16 H 1.098912 2.156883 3.248159 4.519352 5.690092 17 H 1.095177 2.157552 2.678143 4.131905 5.043732 6 7 8 9 10 6 C 0.000000 7 O 1.429080 0.000000 8 H 1.953457 0.969550 0.000000 9 H 1.104856 2.085067 2.259087 0.000000 10 H 1.102354 2.101241 2.397009 1.775565 0.000000 11 H 2.198021 2.661890 3.516465 2.585541 3.092145 12 H 2.732137 3.801556 4.486470 3.423879 2.388630 13 H 4.205911 4.902731 5.817862 4.680514 4.668548 14 H 5.086439 6.021014 6.814477 5.743473 4.844299 15 H 6.963106 7.637824 8.551303 7.654864 6.984116 16 H 7.013104 7.947478 8.812361 7.490890 7.027221 17 H 6.504739 7.220247 8.149750 7.020856 6.765744 11 12 13 14 15 11 H 0.000000 12 H 3.073514 0.000000 13 H 2.506306 3.116031 0.000000 14 H 4.625060 2.461545 3.065462 0.000000 15 H 5.803373 4.726742 3.517853 2.578943 0.000000 16 H 5.884852 4.715292 3.524722 2.578246 1.760133 17 H 4.947764 4.694313 2.447353 3.110832 1.775033 16 17 16 H 0.000000 17 H 1.775652 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4892553 0.7817409 0.7717765 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.7314691032 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.50D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.010650 -0.001349 -0.001619 Rot= 1.000000 -0.000160 0.000263 -0.000703 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) = -309.832361243 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027404 -0.000011372 -0.000001922 2 6 0.001420871 -0.000146359 0.000008060 3 6 -0.001462644 0.000081991 0.000163044 4 6 -0.001335949 0.000415968 -0.000094709 5 6 0.001373530 -0.000320426 -0.000081953 6 6 0.000218914 0.000086409 0.000042978 7 8 -0.000119956 -0.000008123 0.000023579 8 1 0.000026323 0.000001937 0.000000281 9 1 -0.000035292 -0.000033126 -0.000031946 10 1 -0.000070330 -0.000057544 -0.000010152 11 1 0.000003975 -0.000002080 0.000028972 12 1 -0.000030699 -0.000000763 0.000020441 13 1 -0.000005566 0.000033328 -0.000012663 14 1 -0.000011986 -0.000017104 -0.000006237 15 1 0.000020096 -0.000001681 0.000005559 16 1 0.000019406 -0.000012759 -0.000033451 17 1 0.000016711 -0.000008295 -0.000019879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462644 RMS 0.000402641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506305 RMS 0.000261259 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 25 out of 51 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= -7.18D-05 DEPred=-7.21D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 1.5202D+00 2.6912D-01 Trust test= 9.96D-01 RLast= 8.97D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00235 0.00299 0.01606 0.01760 Eigenvalues --- 0.02010 0.02807 0.02865 0.03196 0.06990 Eigenvalues --- 0.07244 0.07449 0.07729 0.11754 0.12366 Eigenvalues --- 0.13708 0.14095 0.14449 0.15675 0.16166 Eigenvalues --- 0.16223 0.16923 0.17407 0.18007 0.19940 Eigenvalues --- 0.20870 0.22265 0.24511 0.32851 0.33068 Eigenvalues --- 0.33592 0.33825 0.33863 0.34228 0.34416 Eigenvalues --- 0.34768 0.34855 0.34984 0.35799 0.37997 Eigenvalues --- 0.44220 0.53763 0.61260 0.632581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.55214352D-07 EMin= 2.28052062D-03 Quartic linear search produced a step of 0.00243. Iteration 1 RMS(Cart)= 0.00088914 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83271 0.00006 -0.00000 0.00017 0.00017 2.83287 R2 2.07666 -0.00002 -0.00000 -0.00005 -0.00005 2.07660 R3 2.07664 0.00003 -0.00000 0.00008 0.00008 2.07672 R4 2.06959 0.00001 -0.00000 0.00002 0.00002 2.06961 R5 2.53884 -0.00002 -0.00000 -0.00004 -0.00004 2.53879 R6 2.06277 -0.00002 -0.00000 -0.00005 -0.00005 2.06272 R7 2.74956 -0.00006 -0.00000 -0.00011 -0.00012 2.74944 R8 2.06218 -0.00003 0.00000 -0.00009 -0.00009 2.06210 R9 2.53730 -0.00004 0.00000 -0.00010 -0.00009 2.53721 R10 2.06278 -0.00001 -0.00000 -0.00003 -0.00003 2.06275 R11 2.82794 0.00002 -0.00000 0.00009 0.00009 2.82803 R12 2.05987 -0.00000 -0.00000 -0.00001 -0.00001 2.05986 R13 2.70057 0.00009 -0.00000 0.00020 0.00020 2.70077 R14 2.08787 -0.00003 -0.00000 -0.00008 -0.00008 2.08779 R15 2.08315 -0.00007 0.00000 -0.00018 -0.00018 2.08297 R16 1.83218 0.00001 -0.00000 0.00001 0.00001 1.83220 A1 1.94138 -0.00001 0.00000 0.00007 0.00007 1.94145 A2 1.94280 0.00003 -0.00000 0.00006 0.00006 1.94286 A3 1.94776 0.00002 0.00000 0.00012 0.00012 1.94789 A4 1.85743 -0.00001 0.00000 -0.00008 -0.00008 1.85734 A5 1.88491 -0.00000 -0.00000 0.00006 0.00006 1.88496 A6 1.88588 -0.00003 0.00000 -0.00024 -0.00024 1.88564 A7 2.18551 -0.00002 0.00000 -0.00005 -0.00005 2.18546 A8 2.02904 0.00000 0.00000 -0.00001 -0.00001 2.02903 A9 2.06863 0.00001 -0.00000 0.00006 0.00006 2.06869 A10 2.16892 0.00004 -0.00000 0.00023 0.00023 2.16915 A11 2.07904 -0.00001 -0.00000 -0.00023 -0.00023 2.07881 A12 2.03465 -0.00001 0.00000 0.00001 0.00001 2.03466 A13 2.17588 -0.00004 -0.00000 -0.00013 -0.00013 2.17575 A14 2.03087 0.00004 -0.00000 0.00025 0.00024 2.03112 A15 2.07605 0.00002 -0.00000 -0.00012 -0.00013 2.07593 A16 2.17198 0.00002 0.00000 0.00007 0.00007 2.17205 A17 2.09552 0.00002 -0.00000 0.00018 0.00018 2.09570 A18 2.01556 -0.00004 0.00000 -0.00027 -0.00026 2.01530 A19 1.89535 0.00000 0.00000 -0.00002 -0.00002 1.89533 A20 1.91083 -0.00003 -0.00000 -0.00024 -0.00024 1.91059 A21 1.91962 0.00000 0.00000 -0.00001 -0.00001 1.91961 A22 1.92137 0.00001 0.00000 0.00005 0.00005 1.92142 A23 1.94707 -0.00003 0.00000 -0.00027 -0.00027 1.94680 A24 1.86946 0.00004 -0.00000 0.00049 0.00049 1.86995 A25 1.87638 -0.00005 0.00000 -0.00021 -0.00021 1.87618 D1 2.10618 0.00001 -0.00000 0.00051 0.00050 2.10668 D2 -1.03700 -0.00000 0.00000 0.00009 0.00009 -1.03691 D3 -2.10877 0.00001 -0.00000 0.00049 0.00048 -2.10829 D4 1.03124 -0.00000 0.00000 0.00007 0.00007 1.03131 D5 -0.00019 -0.00000 -0.00000 0.00030 0.00030 0.00011 D6 3.13983 -0.00001 0.00000 -0.00012 -0.00012 3.13971 D7 -3.11403 -0.00041 0.00003 -0.00113 -0.00110 -3.11513 D8 -0.01039 0.00036 -0.00005 -0.00067 -0.00072 -0.01111 D9 0.02917 -0.00040 0.00002 -0.00070 -0.00068 0.02849 D10 3.13281 0.00037 -0.00005 -0.00024 -0.00030 3.13251 D11 3.01593 0.00151 -0.00000 0.00000 0.00000 3.01593 D12 -0.09583 0.00077 0.00008 0.00033 0.00041 -0.09542 D13 -0.08860 0.00075 0.00007 -0.00044 -0.00036 -0.08896 D14 3.08283 0.00002 0.00015 -0.00011 0.00005 3.08288 D15 3.13003 -0.00040 0.00003 -0.00070 -0.00067 3.12937 D16 0.00638 -0.00038 0.00002 0.00004 0.00007 0.00645 D17 -0.04211 0.00035 -0.00004 -0.00104 -0.00108 -0.04319 D18 3.11742 0.00037 -0.00006 -0.00029 -0.00035 3.11708 D19 2.22211 -0.00001 -0.00000 -0.00010 -0.00011 2.22201 D20 -1.96276 -0.00001 -0.00000 -0.00020 -0.00020 -1.96296 D21 0.08691 0.00003 -0.00000 0.00025 0.00025 0.08716 D22 -0.93668 -0.00002 0.00001 -0.00082 -0.00081 -0.93749 D23 1.16163 -0.00002 0.00001 -0.00091 -0.00090 1.16074 D24 -3.07188 0.00002 0.00001 -0.00046 -0.00045 -3.07233 D25 2.96056 -0.00001 0.00000 -0.00094 -0.00094 2.95962 D26 0.86880 0.00002 0.00000 -0.00067 -0.00066 0.86813 D27 -1.20419 -0.00002 0.00000 -0.00114 -0.00113 -1.20532 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002262 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-1.798886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234669 -0.008623 -0.188740 2 6 0 0.382161 0.502181 1.212903 3 6 0 0.329797 -0.253531 2.322441 4 6 0 0.444211 0.268449 3.675697 5 6 0 0.256562 -0.454512 4.791392 6 6 0 0.390124 0.083725 6.181381 7 8 0 -0.802518 -0.224604 6.906022 8 1 0 -0.637244 -0.021228 7.839489 9 1 0 1.263792 -0.380107 6.673489 10 1 0 0.574454 1.169969 6.148660 11 1 0 0.004789 -1.512708 4.720695 12 1 0 0.672863 1.331831 3.767545 13 1 0 0.157598 -1.326754 2.226064 14 1 0 0.546285 1.575912 1.320766 15 1 0 -0.613537 0.468507 -0.699091 16 1 0 1.125824 0.215514 -0.791487 17 1 0 0.075585 -1.092016 -0.208479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499092 0.000000 3 C 2.524889 1.343472 0.000000 4 C 3.880020 2.474639 1.454942 0.000000 5 C 5.000101 3.706295 2.478200 1.342632 0.000000 6 C 6.372687 4.986075 3.874118 2.513065 1.496531 7 O 7.173427 5.860314 4.721460 3.497489 2.376166 8 H 8.075448 6.724938 5.605974 4.311684 3.205857 9 H 6.948905 5.601223 4.451964 3.174758 2.135963 10 H 6.455011 4.984437 4.089762 2.635383 2.140600 11 H 5.139812 4.062855 2.728145 2.111310 1.090031 12 H 4.200121 2.701670 2.172416 1.091558 2.100617 13 H 2.752215 2.102837 1.091214 2.174456 2.711367 14 H 2.210535 1.091545 2.096922 2.695474 4.031353 15 H 1.098892 2.155985 3.246672 4.505289 5.635108 16 H 1.098954 2.157033 3.248109 4.519196 5.689735 17 H 1.095189 2.157725 2.678291 4.132019 5.043598 6 7 8 9 10 6 C 0.000000 7 O 1.429183 0.000000 8 H 1.953413 0.969556 0.000000 9 H 1.104811 2.085160 2.258824 0.000000 10 H 1.102259 2.101067 2.397096 1.775773 0.000000 11 H 2.197882 2.662069 3.516191 2.584817 3.091983 12 H 2.732090 3.801221 4.486411 3.424097 2.388638 13 H 4.205716 4.902914 5.817793 4.679679 4.668421 14 H 5.086903 6.021313 6.815083 5.743907 4.845012 15 H 6.963927 7.638970 8.552646 7.655027 6.985346 16 H 7.012810 7.947568 8.812389 7.489971 7.027135 17 H 6.504738 7.220775 8.150123 7.019981 6.765993 11 12 13 14 15 11 H 0.000000 12 H 3.073471 0.000000 13 H 2.506215 3.116045 0.000000 14 H 4.625182 2.462179 3.065308 0.000000 15 H 5.803586 4.727683 3.517690 2.579022 0.000000 16 H 5.884523 4.715517 3.524438 2.578403 1.760091 17 H 4.947600 4.694736 2.447208 3.110947 1.775055 16 17 16 H 0.000000 17 H 1.775538 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4961512 0.7816880 0.7717324 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.7295258214 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.50D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000435 0.000157 0.000083 Rot= 1.000000 0.000016 -0.000014 0.000034 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) = -309.832361455 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010081 -0.000003133 0.000008843 2 6 0.001440710 -0.000157678 -0.000053377 3 6 -0.001453829 0.000074878 0.000120952 4 6 -0.001401519 0.000450790 -0.000091973 5 6 0.001408804 -0.000361267 0.000016604 6 6 0.000091947 0.000039871 -0.000011112 7 8 -0.000058082 -0.000013186 0.000022367 8 1 0.000008775 0.000000101 0.000001637 9 1 -0.000020175 -0.000008829 -0.000008319 10 1 -0.000020590 -0.000016292 -0.000000612 11 1 0.000000950 -0.000006253 0.000004148 12 1 -0.000002095 0.000005261 0.000001726 13 1 0.000001226 -0.000002238 0.000000369 14 1 0.000001135 -0.000001564 -0.000007460 15 1 0.000002822 0.000001577 0.000001548 16 1 0.000006510 -0.000001867 -0.000004196 17 1 0.000003494 -0.000000172 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453829 RMS 0.000409319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509265 RMS 0.000260559 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 25 out of 51 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= -2.12D-07 DEPred=-1.80D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.20D-03 DXMaxT set to 9.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00234 0.00297 0.01592 0.01754 Eigenvalues --- 0.01990 0.02790 0.02976 0.03197 0.06956 Eigenvalues --- 0.07017 0.07244 0.07626 0.11776 0.12423 Eigenvalues --- 0.13583 0.14044 0.14462 0.15608 0.16114 Eigenvalues --- 0.16293 0.17015 0.17428 0.17445 0.19420 Eigenvalues --- 0.20889 0.22256 0.24396 0.32484 0.33288 Eigenvalues --- 0.33600 0.33821 0.33865 0.34227 0.34415 Eigenvalues --- 0.34735 0.34830 0.35025 0.35950 0.37763 Eigenvalues --- 0.41857 0.53754 0.61473 0.639971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.20166928D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28088 -0.28088 Iteration 1 RMS(Cart)= 0.00025789 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83287 -0.00000 0.00005 -0.00004 0.00001 2.83288 R2 2.07660 -0.00000 -0.00001 0.00000 -0.00001 2.07659 R3 2.07672 0.00001 0.00002 0.00001 0.00003 2.07675 R4 2.06961 -0.00000 0.00001 -0.00001 -0.00000 2.06961 R5 2.53879 0.00001 -0.00001 0.00002 0.00001 2.53881 R6 2.06272 -0.00000 -0.00001 0.00000 -0.00001 2.06271 R7 2.74944 -0.00003 -0.00003 -0.00003 -0.00006 2.74938 R8 2.06210 0.00000 -0.00002 0.00003 0.00000 2.06210 R9 2.53721 0.00002 -0.00003 0.00005 0.00002 2.53723 R10 2.06275 0.00000 -0.00001 0.00002 0.00001 2.06276 R11 2.82803 0.00000 0.00003 0.00000 0.00003 2.82806 R12 2.05986 0.00001 -0.00000 0.00001 0.00001 2.05987 R13 2.70077 0.00006 0.00006 0.00010 0.00016 2.70092 R14 2.08779 -0.00002 -0.00002 -0.00003 -0.00006 2.08773 R15 2.08297 -0.00002 -0.00005 -0.00002 -0.00007 2.08290 R16 1.83220 0.00000 0.00000 0.00000 0.00001 1.83220 A1 1.94145 -0.00000 0.00002 -0.00001 0.00001 1.94147 A2 1.94286 0.00000 0.00002 -0.00002 -0.00001 1.94285 A3 1.94789 0.00000 0.00003 -0.00002 0.00001 1.94790 A4 1.85734 0.00000 -0.00002 0.00002 -0.00000 1.85734 A5 1.88496 0.00000 0.00002 0.00002 0.00004 1.88500 A6 1.88564 -0.00000 -0.00007 0.00001 -0.00005 1.88558 A7 2.18546 -0.00001 -0.00002 -0.00005 -0.00006 2.18539 A8 2.02903 -0.00000 -0.00000 -0.00002 -0.00002 2.02902 A9 2.06869 0.00001 0.00002 0.00007 0.00008 2.06877 A10 2.16915 0.00001 0.00006 -0.00005 0.00002 2.16917 A11 2.07881 0.00002 -0.00006 0.00005 -0.00002 2.07879 A12 2.03466 -0.00001 0.00000 -0.00000 -0.00000 2.03466 A13 2.17575 -0.00002 -0.00004 -0.00009 -0.00013 2.17563 A14 2.03112 0.00001 0.00007 0.00002 0.00009 2.03121 A15 2.07593 0.00003 -0.00004 0.00007 0.00003 2.07596 A16 2.17205 0.00001 0.00002 0.00002 0.00004 2.17209 A17 2.09570 0.00000 0.00005 -0.00002 0.00003 2.09572 A18 2.01530 -0.00001 -0.00007 0.00001 -0.00007 2.01523 A19 1.89533 -0.00000 -0.00000 -0.00003 -0.00003 1.89530 A20 1.91059 -0.00001 -0.00007 -0.00000 -0.00007 1.91052 A21 1.91961 0.00000 -0.00000 0.00004 0.00004 1.91965 A22 1.92142 -0.00000 0.00001 -0.00007 -0.00006 1.92137 A23 1.94680 -0.00001 -0.00008 -0.00001 -0.00009 1.94671 A24 1.86995 0.00001 0.00014 0.00007 0.00021 1.87016 A25 1.87618 -0.00001 -0.00006 -0.00004 -0.00010 1.87608 D1 2.10668 0.00000 0.00014 0.00017 0.00031 2.10699 D2 -1.03691 0.00000 0.00003 0.00016 0.00018 -1.03672 D3 -2.10829 0.00000 0.00014 0.00018 0.00032 -2.10797 D4 1.03131 0.00000 0.00002 0.00017 0.00019 1.03150 D5 0.00011 0.00000 0.00008 0.00017 0.00025 0.00036 D6 3.13971 -0.00000 -0.00003 0.00015 0.00012 3.13983 D7 -3.11513 -0.00038 -0.00031 0.00017 -0.00013 -3.11527 D8 -0.01111 0.00038 -0.00020 0.00011 -0.00009 -0.01120 D9 0.02849 -0.00038 -0.00019 0.00019 -0.00000 0.02849 D10 3.13251 0.00038 -0.00008 0.00013 0.00004 3.13256 D11 3.01593 0.00151 0.00000 0.00000 0.00000 3.01593 D12 -0.09542 0.00077 0.00011 -0.00000 0.00011 -0.09531 D13 -0.08896 0.00076 -0.00010 0.00006 -0.00004 -0.08900 D14 3.08288 0.00002 0.00001 0.00006 0.00007 3.08295 D15 3.12937 -0.00038 -0.00019 0.00010 -0.00008 3.12928 D16 0.00645 -0.00038 0.00002 0.00008 0.00010 0.00655 D17 -0.04319 0.00038 -0.00030 0.00011 -0.00020 -0.04338 D18 3.11708 0.00038 -0.00010 0.00008 -0.00001 3.11706 D19 2.22201 0.00000 -0.00003 0.00010 0.00007 2.22207 D20 -1.96296 -0.00001 -0.00006 -0.00001 -0.00007 -1.96302 D21 0.08716 0.00001 0.00007 0.00010 0.00017 0.08733 D22 -0.93749 -0.00000 -0.00023 0.00012 -0.00011 -0.93759 D23 1.16074 -0.00001 -0.00025 0.00001 -0.00024 1.16050 D24 -3.07233 0.00001 -0.00013 0.00012 -0.00000 -3.07233 D25 2.95962 -0.00001 -0.00026 -0.00023 -0.00049 2.95913 D26 0.86813 0.00001 -0.00019 -0.00016 -0.00035 0.86779 D27 -1.20532 -0.00001 -0.00032 -0.00019 -0.00051 -1.20584 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.108438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4549 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4965 -DE/DX = 0.0 ! ! R12 R(5,11) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4292 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2371 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3177 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6056 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.418 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0005 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0389 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2176 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2551 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5272 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2831 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.1069 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.5774 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6615 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3746 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.9419 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4495 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0745 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.468 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5944 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4688 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9856 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0895 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5435 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1401 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4969 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.7037 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.4103 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.796 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.09 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.0063 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.8923 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.4839 -DE/DX = -0.0004 ! ! D8 D(1,2,3,13) -0.6366 -DE/DX = 0.0004 ! ! D9 D(14,2,3,4) 1.6325 -DE/DX = -0.0004 ! ! D10 D(14,2,3,13) 179.4798 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) 172.8 -DE/DX = 0.0015 ! ! D12 D(2,3,4,12) -5.4672 -DE/DX = 0.0008 ! ! D13 D(13,3,4,5) -5.097 -DE/DX = 0.0008 ! ! D14 D(13,3,4,12) 176.6358 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.2996 -DE/DX = -0.0004 ! ! D16 D(3,4,5,11) 0.3694 -DE/DX = -0.0004 ! ! D17 D(12,4,5,6) -2.4745 -DE/DX = 0.0004 ! ! D18 D(12,4,5,11) 178.5954 -DE/DX = 0.0004 ! ! D19 D(4,5,6,7) 127.3115 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.4691 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.994 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.714 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.5054 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.0315 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5736 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.7404 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.06 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02913269 RMS(Int)= 0.01084227 Iteration 2 RMS(Cart)= 0.00057233 RMS(Int)= 0.01083855 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.01083855 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083855 Iteration 1 RMS(Cart)= 0.01472284 RMS(Int)= 0.00548311 Iteration 2 RMS(Cart)= 0.00744742 RMS(Int)= 0.00613000 Iteration 3 RMS(Cart)= 0.00376723 RMS(Int)= 0.00686307 Iteration 4 RMS(Cart)= 0.00190559 RMS(Int)= 0.00730647 Iteration 5 RMS(Cart)= 0.00096387 RMS(Int)= 0.00754568 Iteration 6 RMS(Cart)= 0.00048752 RMS(Int)= 0.00767009 Iteration 7 RMS(Cart)= 0.00024658 RMS(Int)= 0.00773383 Iteration 8 RMS(Cart)= 0.00012472 RMS(Int)= 0.00776628 Iteration 9 RMS(Cart)= 0.00006308 RMS(Int)= 0.00778274 Iteration 10 RMS(Cart)= 0.00003191 RMS(Int)= 0.00779108 Iteration 11 RMS(Cart)= 0.00001614 RMS(Int)= 0.00779530 Iteration 12 RMS(Cart)= 0.00000816 RMS(Int)= 0.00779744 Iteration 13 RMS(Cart)= 0.00000413 RMS(Int)= 0.00779852 Iteration 14 RMS(Cart)= 0.00000209 RMS(Int)= 0.00779907 Iteration 15 RMS(Cart)= 0.00000106 RMS(Int)= 0.00779934 Iteration 16 RMS(Cart)= 0.00000053 RMS(Int)= 0.00779948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270810 -0.016074 -0.193253 2 6 0 0.375347 0.503803 1.208976 3 6 0 0.247323 -0.238023 2.321961 4 6 0 0.359115 0.286973 3.674235 5 6 0 0.232528 -0.447390 4.791243 6 6 0 0.401659 0.086385 6.179132 7 8 0 -0.754836 -0.259646 6.944610 8 1 0 -0.561105 -0.057479 7.872894 9 1 0 1.305327 -0.355637 6.636034 10 1 0 0.554139 1.177578 6.147075 11 1 0 0.008108 -1.511901 4.722710 12 1 0 0.590793 1.349842 3.764491 13 1 0 0.070573 -1.310689 2.227617 14 1 0 0.573422 1.572092 1.314250 15 1 0 -0.536426 0.485925 -0.744841 16 1 0 1.195192 0.169501 -0.758183 17 1 0 0.073446 -1.093257 -0.210206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499149 0.000000 3 C 2.525097 1.343664 0.000000 4 C 3.880348 2.474830 1.454910 0.000000 5 C 5.003269 3.709151 2.478186 1.342765 0.000000 6 C 6.374552 4.987723 3.873865 2.513275 1.496582 7 O 7.215286 5.895563 4.730082 3.497860 2.376368 8 H 8.109039 6.752761 5.612398 4.312097 3.206003 9 H 6.915539 5.572832 4.443470 3.174983 2.136017 10 H 6.457929 4.987060 4.090179 2.635555 2.140615 11 H 5.145212 4.067463 2.728293 2.111504 1.090067 12 H 4.199030 2.700529 2.172598 1.091564 2.100622 13 H 2.752586 2.103069 1.091216 2.174507 2.709925 14 H 2.210522 1.091584 2.097221 2.695735 4.035343 15 H 1.099036 2.156166 3.247097 4.513293 5.666621 16 H 1.099121 2.157224 3.248356 4.512112 5.665986 17 H 1.095246 2.157736 2.678344 4.132254 5.045487 6 7 8 9 10 6 C 0.000000 7 O 1.429397 0.000000 8 H 1.953571 0.969595 0.000000 9 H 1.104879 2.085355 2.258825 0.000000 10 H 1.102261 2.101211 2.397412 1.775982 0.000000 11 H 2.197855 2.662154 3.516107 2.584673 3.091968 12 H 2.731773 3.809766 4.492927 3.415402 2.389085 13 H 4.204273 4.902654 5.817105 4.676631 4.667704 14 H 5.089588 6.067988 6.852624 5.707294 4.848939 15 H 6.998646 7.728598 8.634886 7.653600 7.011863 16 H 6.983047 7.957373 8.810879 7.413659 7.007835 17 H 6.505607 7.250679 8.173861 6.995185 6.767775 11 12 13 14 15 11 H 0.000000 12 H 3.073642 0.000000 13 H 2.503972 3.116253 0.000000 14 H 4.631219 2.460362 3.065537 0.000000 15 H 5.846532 4.727690 3.525872 2.579027 0.000000 16 H 5.854611 4.713076 3.517204 2.578534 1.760341 17 H 4.951080 4.694103 2.447502 3.110953 1.775273 16 17 16 H 0.000000 17 H 1.775711 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.2776153 0.7781219 0.7665566 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6325243201 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.035749 0.001989 0.008234 Rot= 0.999988 -0.000514 -0.001534 -0.004723 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) = -309.832494647 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019367 0.000017839 -0.000030468 2 6 0.000082984 -0.000065172 0.000066609 3 6 0.001512846 -0.000060201 -0.000000368 4 6 0.001690487 -0.000499905 -0.000102513 5 6 0.000101952 0.000003160 0.000031287 6 6 -0.000026136 -0.000026959 -0.000033851 7 8 0.000050278 0.000027283 0.000026947 8 1 -0.000004680 0.000002904 -0.000014139 9 1 -0.000060959 0.000003822 -0.000050994 10 1 -0.000019457 -0.000042539 0.000015521 11 1 -0.000356062 0.000104601 -0.000003774 12 1 -0.001315430 0.000300611 -0.000042567 13 1 -0.001288653 0.000222534 0.000045446 14 1 -0.000372317 0.000034473 0.000016559 15 1 0.000062791 -0.000060075 0.000020862 16 1 -0.000084166 -0.000000790 0.000071584 17 1 0.000007152 0.000038415 -0.000016137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690487 RMS 0.000426779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025930 RMS 0.000212360 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 26 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00234 0.00297 0.01597 0.01753 Eigenvalues --- 0.01987 0.02794 0.02976 0.03197 0.06956 Eigenvalues --- 0.07018 0.07243 0.07627 0.11774 0.12417 Eigenvalues --- 0.13566 0.14028 0.14462 0.15608 0.16111 Eigenvalues --- 0.16293 0.17014 0.17429 0.17440 0.19416 Eigenvalues --- 0.20888 0.22256 0.24397 0.32484 0.33288 Eigenvalues --- 0.33600 0.33821 0.33865 0.34227 0.34415 Eigenvalues --- 0.34734 0.34830 0.35025 0.35951 0.37761 Eigenvalues --- 0.41857 0.53754 0.61471 0.639951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35404893D-04 EMin= 2.26936328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01225432 RMS(Int)= 0.00014099 Iteration 2 RMS(Cart)= 0.00014011 RMS(Int)= 0.00003750 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003750 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83298 -0.00004 0.00000 -0.00024 -0.00024 2.83274 R2 2.07688 -0.00008 0.00000 -0.00024 -0.00024 2.07664 R3 2.07704 -0.00011 0.00000 -0.00029 -0.00029 2.07675 R4 2.06971 -0.00004 0.00000 -0.00011 -0.00011 2.06960 R5 2.53916 -0.00015 0.00000 -0.00011 -0.00011 2.53904 R6 2.06280 -0.00003 0.00000 -0.00007 -0.00007 2.06273 R7 2.74938 -0.00020 0.00000 -0.00094 -0.00094 2.74844 R8 2.06210 -0.00001 0.00000 0.00004 0.00004 2.06214 R9 2.53746 -0.00003 0.00000 0.00014 0.00014 2.53760 R10 2.06276 0.00001 0.00000 0.00004 0.00004 2.06280 R11 2.82813 -0.00007 0.00000 -0.00029 -0.00029 2.82784 R12 2.05993 -0.00003 0.00000 -0.00002 -0.00002 2.05991 R13 2.70117 -0.00004 0.00000 0.00009 0.00009 2.70126 R14 2.08792 -0.00007 0.00000 -0.00029 -0.00029 2.08763 R15 2.08297 -0.00005 0.00000 -0.00016 -0.00016 2.08281 R16 1.83227 -0.00001 0.00000 -0.00003 -0.00003 1.83224 A1 1.94149 0.00004 0.00000 0.00036 0.00036 1.94184 A2 1.94288 -0.00005 0.00000 -0.00038 -0.00038 1.94250 A3 1.94777 0.00002 0.00000 0.00018 0.00018 1.94795 A4 1.85735 -0.00000 0.00000 -0.00003 -0.00003 1.85732 A5 1.88505 -0.00003 0.00000 0.00007 0.00007 1.88512 A6 1.88562 0.00001 0.00000 -0.00021 -0.00021 1.88541 A7 2.18544 -0.00001 0.00000 0.00002 0.00002 2.18547 A8 2.02889 0.00002 0.00000 0.00000 0.00000 2.02889 A9 2.06885 -0.00001 0.00000 -0.00002 -0.00002 2.06882 A10 2.16923 0.00002 0.00000 0.00051 0.00040 2.16962 A11 2.07890 0.00003 0.00000 0.00054 0.00043 2.07933 A12 2.03478 -0.00004 0.00000 -0.00043 -0.00055 2.03423 A13 2.17560 -0.00002 0.00000 0.00013 0.00000 2.17560 A14 2.03143 -0.00004 0.00000 -0.00022 -0.00035 2.03108 A15 2.07573 0.00008 0.00000 0.00091 0.00078 2.07651 A16 2.17213 0.00004 0.00000 0.00023 0.00023 2.17236 A17 2.09577 -0.00004 0.00000 -0.00017 -0.00017 2.09560 A18 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01514 A19 1.89532 0.00009 0.00000 0.00028 0.00028 1.89559 A20 1.91053 -0.00005 0.00000 -0.00033 -0.00033 1.91020 A21 1.91957 0.00000 0.00000 0.00020 0.00020 1.91977 A22 1.92137 -0.00001 0.00000 -0.00019 -0.00019 1.92118 A23 1.94674 -0.00004 0.00000 -0.00013 -0.00013 1.94661 A24 1.87018 0.00002 0.00000 0.00016 0.00016 1.87034 A25 1.87609 -0.00000 0.00000 -0.00014 -0.00014 1.87595 D1 2.10698 -0.00006 0.00000 -0.00030 -0.00030 2.10667 D2 -1.03674 0.00006 0.00000 0.00247 0.00247 -1.03427 D3 -2.10795 -0.00006 0.00000 -0.00036 -0.00036 -2.10831 D4 1.03152 0.00006 0.00000 0.00242 0.00242 1.03394 D5 0.00036 -0.00007 0.00000 -0.00076 -0.00076 -0.00040 D6 3.13983 0.00005 0.00000 0.00201 0.00201 -3.14134 D7 3.13614 0.00023 0.00000 0.01040 0.01041 -3.13663 D8 0.02057 -0.00049 0.00000 -0.01930 -0.01931 0.00127 D9 -0.00328 0.00011 0.00000 0.00757 0.00758 0.00429 D10 -3.11885 -0.00062 0.00000 -0.02213 -0.02214 -3.14099 D11 3.14159 -0.00046 0.00000 0.00000 0.00000 -3.14159 D12 -0.03173 0.00032 0.00000 0.03078 0.03077 -0.00096 D13 -0.02542 0.00025 0.00000 0.02903 0.02903 0.00361 D14 3.08444 0.00103 0.00000 0.05981 0.05980 -3.13895 D15 3.09750 0.00030 0.00000 0.01265 0.01265 3.11016 D16 -0.02523 0.00016 0.00000 0.00869 0.00870 -0.01653 D17 -0.01161 -0.00049 0.00000 -0.01883 -0.01884 -0.03045 D18 -3.13435 -0.00063 0.00000 -0.02279 -0.02280 3.12604 D19 2.22207 -0.00007 0.00000 -0.00085 -0.00086 2.22121 D20 -1.96301 -0.00006 0.00000 -0.00112 -0.00112 -1.96412 D21 0.08733 -0.00007 0.00000 -0.00100 -0.00100 0.08633 D22 -0.93760 0.00007 0.00000 0.00294 0.00294 -0.93466 D23 1.16051 0.00007 0.00000 0.00267 0.00267 1.16319 D24 -3.07233 0.00006 0.00000 0.00279 0.00279 -3.06954 D25 2.95912 -0.00001 0.00000 -0.00094 -0.00094 2.95818 D26 0.86775 0.00001 0.00000 -0.00059 -0.00059 0.86716 D27 -1.20592 0.00002 0.00000 -0.00059 -0.00059 -1.20651 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.036219 0.001800 NO RMS Displacement 0.012263 0.001200 NO Predicted change in Energy=-6.825195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266798 -0.016085 -0.192568 2 6 0 0.385847 0.501888 1.209072 3 6 0 0.257968 -0.239216 2.322482 4 6 0 0.371582 0.285573 3.674147 5 6 0 0.245060 -0.448574 4.791391 6 6 0 0.400776 0.088115 6.179559 7 8 0 -0.757505 -0.266677 6.938389 8 1 0 -0.570753 -0.062495 7.867643 9 1 0 1.305010 -0.346060 6.642460 10 1 0 0.544364 1.180425 6.147406 11 1 0 0.027274 -1.514447 4.722779 12 1 0 0.575207 1.354241 3.763860 13 1 0 0.051890 -1.306770 2.229401 14 1 0 0.592495 1.568589 1.313592 15 1 0 -0.539146 0.493685 -0.738640 16 1 0 1.189083 0.161156 -0.763279 17 1 0 0.059466 -1.091342 -0.208952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499021 0.000000 3 C 2.524944 1.343603 0.000000 4 C 3.879879 2.474588 1.454411 0.000000 5 C 5.002736 3.708936 2.477803 1.342838 0.000000 6 C 6.374387 4.987702 3.873575 2.513351 1.496427 7 O 7.208505 5.892624 4.726366 3.497870 2.376515 8 H 8.103743 6.750569 5.609530 4.312141 3.205922 9 H 6.921299 5.575444 4.446338 3.175080 2.135524 10 H 6.457860 4.987252 4.089921 2.635835 2.140560 11 H 5.144230 4.066979 2.727794 2.111457 1.090057 12 H 4.198361 2.699871 2.171939 1.091587 2.101180 13 H 2.752814 2.103293 1.091239 2.173718 2.708802 14 H 2.210382 1.091549 2.097123 2.695765 4.035435 15 H 1.098911 2.156214 3.246999 4.510590 5.664280 16 H 1.098970 2.156723 3.247952 4.513816 5.667213 17 H 1.095186 2.157707 2.678373 4.131800 5.044901 6 7 8 9 10 6 C 0.000000 7 O 1.429446 0.000000 8 H 1.953504 0.969578 0.000000 9 H 1.104728 2.085148 2.258311 0.000000 10 H 1.102177 2.101100 2.397405 1.775900 0.000000 11 H 2.197707 2.661152 3.515106 2.585132 3.091808 12 H 2.732966 3.805407 4.490145 3.421984 2.390074 13 H 4.203710 4.889936 5.807382 4.687042 4.666844 14 H 5.089813 6.068693 6.853405 5.707047 4.849613 15 H 6.993527 7.717681 8.624294 7.654196 7.004515 16 H 6.987830 7.955371 8.811348 7.423993 7.015137 17 H 6.505436 7.240994 8.166217 7.003476 6.767521 11 12 13 14 15 11 H 0.000000 12 H 3.073943 0.000000 13 H 2.502133 3.115992 0.000000 14 H 4.631106 2.459686 3.065721 0.000000 15 H 5.846411 4.717504 3.521396 2.578310 0.000000 16 H 5.852716 4.721788 3.521952 2.578794 1.760102 17 H 4.949953 4.693624 2.447863 3.110867 1.775167 16 17 16 H 0.000000 17 H 1.775405 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.1737591 0.7788679 0.7671447 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6615409735 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.009596 -0.001041 -0.001339 Rot= 1.000000 -0.000127 0.000225 -0.000581 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) = -309.832562314 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015346 -0.000013580 -0.000028107 2 6 0.000061662 -0.000041820 0.000070821 3 6 -0.000065110 -0.000018988 -0.000109866 4 6 -0.000060113 0.000022024 0.000148645 5 6 0.000069723 0.000050934 -0.000089037 6 6 -0.000054826 -0.000043350 0.000024730 7 8 0.000042386 0.000019496 -0.000028008 8 1 -0.000007511 -0.000001219 -0.000001681 9 1 0.000021211 0.000010039 0.000006779 10 1 0.000008388 0.000008796 -0.000001843 11 1 -0.000000768 0.000015385 -0.000008168 12 1 -0.000005438 -0.000016976 0.000025843 13 1 -0.000003974 0.000018334 -0.000025407 14 1 -0.000010627 -0.000006582 0.000018271 15 1 0.000000154 -0.000002439 -0.000001252 16 1 -0.000008593 0.000000242 -0.000002066 17 1 -0.000001910 -0.000000297 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148645 RMS 0.000040136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121434 RMS 0.000027041 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 26 out of 51 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= -6.77D-05 DEPred=-6.83D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 1.5202D+00 2.6074D-01 Trust test= 9.91D-01 RLast= 8.69D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00297 0.01609 0.01754 Eigenvalues --- 0.01991 0.02791 0.02966 0.03197 0.06956 Eigenvalues --- 0.07017 0.07243 0.07626 0.11775 0.12421 Eigenvalues --- 0.13577 0.14040 0.14463 0.15609 0.16113 Eigenvalues --- 0.16294 0.17014 0.17429 0.17447 0.19417 Eigenvalues --- 0.20888 0.22257 0.24397 0.32484 0.33289 Eigenvalues --- 0.33601 0.33821 0.33865 0.34227 0.34416 Eigenvalues --- 0.34736 0.34831 0.35025 0.35951 0.37793 Eigenvalues --- 0.41861 0.53754 0.61481 0.639771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07710866D-07 EMin= 2.26935197D-03 Quartic linear search produced a step of -0.00104. Iteration 1 RMS(Cart)= 0.00025839 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83274 0.00003 0.00000 0.00008 0.00008 2.83282 R2 2.07664 -0.00000 0.00000 0.00000 0.00000 2.07665 R3 2.07675 -0.00001 0.00000 -0.00002 -0.00002 2.07673 R4 2.06960 0.00000 0.00000 0.00000 0.00000 2.06960 R5 2.53904 -0.00008 0.00000 -0.00011 -0.00011 2.53893 R6 2.06273 -0.00001 0.00000 -0.00001 -0.00001 2.06271 R7 2.74844 0.00010 0.00000 0.00025 0.00025 2.74869 R8 2.06214 -0.00001 -0.00000 -0.00005 -0.00005 2.06209 R9 2.53760 -0.00012 -0.00000 -0.00017 -0.00017 2.53742 R10 2.06280 -0.00002 -0.00000 -0.00005 -0.00005 2.06275 R11 2.82784 -0.00000 0.00000 -0.00001 -0.00001 2.82783 R12 2.05991 -0.00001 0.00000 -0.00003 -0.00003 2.05988 R13 2.70126 -0.00005 -0.00000 -0.00009 -0.00009 2.70117 R14 2.08763 0.00002 0.00000 0.00004 0.00004 2.08767 R15 2.08281 0.00001 0.00000 0.00003 0.00003 2.08284 R16 1.83224 -0.00000 0.00000 -0.00000 -0.00000 1.83223 A1 1.94184 0.00000 -0.00000 0.00001 0.00001 1.94186 A2 1.94250 0.00001 0.00000 0.00004 0.00004 1.94254 A3 1.94795 -0.00000 -0.00000 -0.00002 -0.00002 1.94793 A4 1.85732 -0.00000 0.00000 -0.00002 -0.00002 1.85729 A5 1.88512 -0.00000 -0.00000 -0.00003 -0.00003 1.88509 A6 1.88541 -0.00000 0.00000 0.00001 0.00001 1.88543 A7 2.18547 0.00000 -0.00000 0.00000 0.00000 2.18547 A8 2.02889 0.00002 -0.00000 0.00010 0.00010 2.02900 A9 2.06882 -0.00002 0.00000 -0.00010 -0.00010 2.06872 A10 2.16962 -0.00001 -0.00000 -0.00012 -0.00012 2.16950 A11 2.07933 -0.00002 -0.00000 -0.00008 -0.00008 2.07925 A12 2.03423 0.00003 0.00000 0.00020 0.00020 2.03443 A13 2.17560 -0.00001 -0.00000 -0.00007 -0.00007 2.17553 A14 2.03108 0.00003 0.00000 0.00016 0.00016 2.03124 A15 2.07651 -0.00002 -0.00000 -0.00009 -0.00009 2.07642 A16 2.17236 -0.00000 -0.00000 -0.00000 -0.00000 2.17235 A17 2.09560 -0.00001 0.00000 -0.00007 -0.00007 2.09553 A18 2.01514 0.00001 0.00000 0.00007 0.00007 2.01522 A19 1.89559 -0.00001 -0.00000 -0.00001 -0.00001 1.89558 A20 1.91020 0.00001 0.00000 0.00010 0.00010 1.91030 A21 1.91977 -0.00000 -0.00000 -0.00007 -0.00007 1.91970 A22 1.92118 0.00001 0.00000 0.00011 0.00011 1.92129 A23 1.94661 0.00000 0.00000 -0.00002 -0.00002 1.94659 A24 1.87034 -0.00001 -0.00000 -0.00011 -0.00011 1.87023 A25 1.87595 0.00001 0.00000 0.00007 0.00007 1.87602 D1 2.10667 -0.00000 0.00000 -0.00021 -0.00021 2.10646 D2 -1.03427 -0.00000 -0.00000 -0.00012 -0.00012 -1.03439 D3 -2.10831 -0.00000 0.00000 -0.00020 -0.00020 -2.10851 D4 1.03394 -0.00000 -0.00000 -0.00012 -0.00012 1.03382 D5 -0.00040 0.00000 0.00000 -0.00017 -0.00017 -0.00057 D6 -3.14134 0.00000 -0.00000 -0.00008 -0.00008 -3.14143 D7 -3.13663 -0.00002 -0.00001 -0.00014 -0.00015 -3.13678 D8 0.00127 0.00001 0.00002 -0.00013 -0.00011 0.00115 D9 0.00429 -0.00003 -0.00001 -0.00023 -0.00024 0.00406 D10 -3.14099 0.00001 0.00002 -0.00022 -0.00020 -3.14119 D11 -3.14159 0.00007 -0.00000 0.00000 -0.00000 -3.14159 D12 -0.00096 0.00003 -0.00003 -0.00003 -0.00007 -0.00103 D13 0.00361 0.00003 -0.00003 -0.00001 -0.00004 0.00357 D14 -3.13895 -0.00000 -0.00006 -0.00004 -0.00011 -3.13905 D15 3.11016 -0.00002 -0.00001 -0.00008 -0.00009 3.11007 D16 -0.01653 -0.00002 -0.00001 -0.00015 -0.00016 -0.01669 D17 -0.03045 0.00001 0.00002 -0.00004 -0.00002 -0.03047 D18 3.12604 0.00001 0.00002 -0.00011 -0.00009 3.12595 D19 2.22121 -0.00001 0.00000 -0.00029 -0.00029 2.22092 D20 -1.96412 0.00001 0.00000 -0.00010 -0.00010 -1.96422 D21 0.08633 -0.00000 0.00000 -0.00022 -0.00022 0.08612 D22 -0.93466 -0.00001 -0.00000 -0.00022 -0.00022 -0.93488 D23 1.16319 0.00001 -0.00000 -0.00003 -0.00003 1.16315 D24 -3.06954 -0.00000 -0.00000 -0.00015 -0.00015 -3.06969 D25 2.95818 0.00001 0.00000 0.00027 0.00027 2.95845 D26 0.86716 -0.00000 0.00000 0.00009 0.00009 0.86725 D27 -1.20651 -0.00000 0.00000 0.00017 0.00017 -1.20634 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-5.380652D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.499 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3436 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4544 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3428 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4294 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2595 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2969 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6093 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4165 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0092 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.218 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2471 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5348 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3103 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.1368 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.5526 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6525 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3723 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.9752 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4669 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0688 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4593 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6094 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4464 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9945 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0754 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5325 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1629 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4838 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.7035 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.2592 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.7972 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.2401 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.023 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.9857 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7158 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.0726 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.2461 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -179.9655 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9999 -DE/DX = 0.0001 ! ! D12 D(2,3,4,12) -0.055 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 0.2068 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -179.8484 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.1989 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -0.9474 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -1.7446 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 179.1091 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 127.266 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.536 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.9466 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.5523 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.6457 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.8717 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4914 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6848 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02909505 RMS(Int)= 0.01084215 Iteration 2 RMS(Cart)= 0.00057427 RMS(Int)= 0.01083842 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.01083842 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083842 Iteration 1 RMS(Cart)= 0.01471890 RMS(Int)= 0.00548172 Iteration 2 RMS(Cart)= 0.00744827 RMS(Int)= 0.00612806 Iteration 3 RMS(Cart)= 0.00376744 RMS(Int)= 0.00686060 Iteration 4 RMS(Cart)= 0.00190499 RMS(Int)= 0.00730348 Iteration 5 RMS(Cart)= 0.00096307 RMS(Int)= 0.00754226 Iteration 6 RMS(Cart)= 0.00048683 RMS(Int)= 0.00766636 Iteration 7 RMS(Cart)= 0.00024607 RMS(Int)= 0.00772991 Iteration 8 RMS(Cart)= 0.00012438 RMS(Int)= 0.00776223 Iteration 9 RMS(Cart)= 0.00006287 RMS(Int)= 0.00777862 Iteration 10 RMS(Cart)= 0.00003178 RMS(Int)= 0.00778692 Iteration 11 RMS(Cart)= 0.00001606 RMS(Int)= 0.00779111 Iteration 12 RMS(Cart)= 0.00000812 RMS(Int)= 0.00779324 Iteration 13 RMS(Cart)= 0.00000410 RMS(Int)= 0.00779431 Iteration 14 RMS(Cart)= 0.00000207 RMS(Int)= 0.00779485 Iteration 15 RMS(Cart)= 0.00000105 RMS(Int)= 0.00779512 Iteration 16 RMS(Cart)= 0.00000053 RMS(Int)= 0.00779526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302832 -0.024317 -0.192904 2 6 0 0.378896 0.502860 1.208401 3 6 0 0.175658 -0.222252 2.321289 4 6 0 0.286224 0.303356 3.673034 5 6 0 0.220951 -0.441109 4.788742 6 6 0 0.412134 0.090933 6.174300 7 8 0 -0.707673 -0.300710 6.971917 8 1 0 -0.493149 -0.097084 7.895313 9 1 0 1.344388 -0.320673 6.601119 10 1 0 0.524223 1.187054 6.144813 11 1 0 0.030480 -1.512220 4.720234 12 1 0 0.493071 1.371311 3.763533 13 1 0 -0.034919 -1.288835 2.227445 14 1 0 0.619020 1.562546 1.313127 15 1 0 -0.459736 0.508382 -0.778281 16 1 0 1.255086 0.114465 -0.723939 17 1 0 0.057928 -1.091702 -0.209399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499119 0.000000 3 C 2.525177 1.343731 0.000000 4 C 3.879835 2.474430 1.454546 0.000000 5 C 4.999722 3.706058 2.477554 1.342867 0.000000 6 C 6.369185 4.983066 3.872945 2.513426 1.496460 7 O 7.241006 5.919837 4.734424 3.497907 2.376616 8 H 8.127616 6.770169 5.615400 4.312240 3.206100 9 H 6.879783 5.540017 4.437630 3.175343 2.135726 10 H 6.456244 4.985720 4.089863 2.635765 2.140518 11 H 5.140716 4.063855 2.727642 2.111480 1.090069 12 H 4.199685 2.701100 2.172616 1.091560 2.099992 13 H 2.751576 2.102348 1.091214 2.174381 2.710047 14 H 2.210484 1.091587 2.097252 2.695454 4.031500 15 H 1.099065 2.156442 3.247289 4.518041 5.688287 16 H 1.099111 2.156965 3.248378 4.506412 5.636289 17 H 1.095245 2.157732 2.678467 4.131778 5.042942 6 7 8 9 10 6 C 0.000000 7 O 1.429525 0.000000 8 H 1.953656 0.969611 0.000000 9 H 1.104849 2.085388 2.258644 0.000000 10 H 1.102232 2.101217 2.397563 1.775987 0.000000 11 H 2.197742 2.661334 3.515384 2.585318 3.091810 12 H 2.730882 3.811977 4.494488 3.411663 2.388601 13 H 4.204912 4.892750 5.809903 4.687094 4.667809 14 H 5.083252 6.103584 6.878697 5.659994 4.847181 15 H 7.019459 7.796260 8.694765 7.641842 7.025525 16 H 6.949592 7.953049 8.797306 7.338515 6.990305 17 H 6.501977 7.265198 8.184089 6.973710 6.766548 11 12 13 14 15 11 H 0.000000 12 H 3.073112 0.000000 13 H 2.503633 3.116844 0.000000 14 H 4.626980 2.461081 3.064962 0.000000 15 H 5.878504 4.720229 3.527725 2.578559 0.000000 16 H 5.812468 4.722048 3.513407 2.578985 1.760324 17 H 4.947613 4.694675 2.446567 3.110940 1.775351 16 17 16 H 0.000000 17 H 1.775606 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8249122 0.7767743 0.7636954 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6199346637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.51D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.035381 0.001719 0.007245 Rot= 0.999987 -0.000481 -0.001534 -0.004897 Ang= -0.59 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) = -309.832327503 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024407 0.000008799 -0.000057168 2 6 -0.001276054 0.000288897 0.000108694 3 6 0.002841629 -0.000545549 -0.000332841 4 6 0.003118604 -0.000564992 0.000213106 5 6 -0.001296952 0.000186684 0.000002340 6 6 -0.000073934 -0.000041758 0.000022133 7 8 0.000094513 0.000044530 -0.000003921 8 1 -0.000010555 0.000001764 -0.000016128 9 1 -0.000054285 0.000002774 -0.000051807 10 1 -0.000008159 -0.000035276 0.000010395 11 1 -0.000359929 0.000082916 0.000027248 12 1 -0.001319038 0.000303704 -0.000094863 13 1 -0.001290241 0.000231846 0.000100310 14 1 -0.000371790 0.000062492 -0.000012551 15 1 0.000060448 -0.000064656 0.000028922 16 1 -0.000089437 0.000003788 0.000070232 17 1 0.000010774 0.000034038 -0.000014100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118604 RMS 0.000712855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916270 RMS 0.000385437 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 27 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00234 0.00297 0.01614 0.01754 Eigenvalues --- 0.01988 0.02801 0.02966 0.03197 0.06956 Eigenvalues --- 0.07018 0.07243 0.07626 0.11772 0.12410 Eigenvalues --- 0.13551 0.14018 0.14458 0.15606 0.16108 Eigenvalues --- 0.16292 0.17012 0.17429 0.17441 0.19415 Eigenvalues --- 0.20888 0.22256 0.24399 0.32483 0.33289 Eigenvalues --- 0.33601 0.33821 0.33865 0.34227 0.34416 Eigenvalues --- 0.34736 0.34831 0.35025 0.35951 0.37788 Eigenvalues --- 0.41861 0.53754 0.61479 0.639761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34145144D-04 EMin= 2.26937536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01173753 RMS(Int)= 0.00013598 Iteration 2 RMS(Cart)= 0.00013549 RMS(Int)= 0.00003661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003661 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83292 -0.00002 0.00000 -0.00008 -0.00008 2.83285 R2 2.07693 -0.00009 0.00000 -0.00024 -0.00024 2.07669 R3 2.07702 -0.00011 0.00000 -0.00032 -0.00032 2.07670 R4 2.06971 -0.00004 0.00000 -0.00010 -0.00010 2.06961 R5 2.53928 -0.00017 0.00000 -0.00035 -0.00035 2.53893 R6 2.06280 -0.00002 0.00000 -0.00005 -0.00005 2.06275 R7 2.74869 0.00010 0.00000 0.00033 0.00033 2.74903 R8 2.06210 0.00001 0.00000 0.00007 0.00007 2.06217 R9 2.53765 -0.00006 0.00000 -0.00012 -0.00012 2.53753 R10 2.06275 0.00004 0.00000 0.00008 0.00008 2.06283 R11 2.82790 -0.00005 0.00000 -0.00024 -0.00024 2.82766 R12 2.05993 -0.00002 0.00000 -0.00002 -0.00002 2.05991 R13 2.70141 -0.00009 0.00000 -0.00005 -0.00005 2.70136 R14 2.08786 -0.00007 0.00000 -0.00025 -0.00025 2.08761 R15 2.08292 -0.00004 0.00000 -0.00012 -0.00012 2.08280 R16 1.83230 -0.00002 0.00000 -0.00004 -0.00004 1.83226 A1 1.94188 0.00004 0.00000 0.00034 0.00034 1.94222 A2 1.94256 -0.00005 0.00000 -0.00036 -0.00036 1.94220 A3 1.94780 0.00002 0.00000 0.00016 0.00016 1.94796 A4 1.85730 -0.00000 0.00000 -0.00002 -0.00002 1.85727 A5 1.88513 -0.00002 0.00000 0.00006 0.00006 1.88520 A6 1.88547 0.00001 0.00000 -0.00019 -0.00019 1.88528 A7 2.18552 -0.00003 0.00000 -0.00005 -0.00005 2.18547 A8 2.02887 0.00002 0.00000 -0.00001 -0.00001 2.02886 A9 2.06880 0.00001 0.00000 0.00006 0.00006 2.06885 A10 2.16902 0.00009 0.00000 0.00087 0.00075 2.16978 A11 2.07763 0.00015 0.00000 0.00147 0.00135 2.07898 A12 2.03509 -0.00017 0.00000 -0.00092 -0.00103 2.03405 A13 2.17499 0.00006 0.00000 0.00062 0.00049 2.17547 A14 2.03196 -0.00017 0.00000 -0.00070 -0.00083 2.03114 A15 2.07456 0.00018 0.00000 0.00169 0.00156 2.07612 A16 2.17239 0.00001 0.00000 0.00003 0.00002 2.17241 A17 2.09557 -0.00000 0.00000 0.00001 0.00001 2.09558 A18 2.01514 -0.00001 0.00000 0.00001 0.00001 2.01514 A19 1.89560 0.00008 0.00000 0.00029 0.00029 1.89589 A20 1.91031 -0.00006 0.00000 -0.00028 -0.00028 1.91004 A21 1.91961 -0.00000 0.00000 0.00011 0.00011 1.91972 A22 1.92129 -0.00001 0.00000 -0.00007 -0.00007 1.92122 A23 1.94662 -0.00003 0.00000 -0.00011 -0.00011 1.94651 A24 1.87026 0.00002 0.00000 0.00004 0.00004 1.87030 A25 1.87603 0.00001 0.00000 -0.00007 -0.00007 1.87596 D1 2.10645 -0.00006 0.00000 -0.00087 -0.00087 2.10558 D2 -1.03441 0.00006 0.00000 0.00204 0.00204 -1.03236 D3 -2.10850 -0.00007 0.00000 -0.00092 -0.00092 -2.10941 D4 1.03383 0.00006 0.00000 0.00200 0.00200 1.03583 D5 -0.00057 -0.00007 0.00000 -0.00130 -0.00130 -0.00187 D6 -3.14143 0.00005 0.00000 0.00162 0.00162 -3.13981 D7 3.11464 0.00059 0.00000 0.00990 0.00991 3.12455 D8 0.03291 -0.00086 0.00000 -0.01926 -0.01927 0.01364 D9 -0.02770 0.00047 0.00000 0.00692 0.00694 -0.02077 D10 -3.10944 -0.00099 0.00000 -0.02224 -0.02225 -3.13169 D11 -3.01593 -0.00192 0.00000 0.00000 0.00000 -3.01593 D12 0.06253 -0.00042 0.00000 0.03036 0.03035 0.09288 D13 0.06713 -0.00049 0.00000 0.02858 0.02858 0.09571 D14 -3.13759 0.00101 0.00000 0.05894 0.05892 -3.07867 D15 3.07831 0.00066 0.00000 0.01222 0.01223 3.09054 D16 -0.04845 0.00052 0.00000 0.00815 0.00816 -0.04029 D17 0.00128 -0.00086 0.00000 -0.01874 -0.01876 -0.01748 D18 -3.12548 -0.00100 0.00000 -0.02282 -0.02283 3.13487 D19 2.22091 -0.00007 0.00000 -0.00149 -0.00149 2.21942 D20 -1.96421 -0.00006 0.00000 -0.00157 -0.00157 -1.96578 D21 0.08612 -0.00008 0.00000 -0.00162 -0.00162 0.08450 D22 -0.93489 0.00006 0.00000 0.00241 0.00241 -0.93248 D23 1.16316 0.00007 0.00000 0.00233 0.00233 1.16550 D24 -3.06969 0.00006 0.00000 0.00229 0.00229 -3.06740 D25 2.95845 -0.00001 0.00000 -0.00067 -0.00067 2.95778 D26 0.86722 0.00001 0.00000 -0.00046 -0.00046 0.86675 D27 -1.20643 0.00002 0.00000 -0.00041 -0.00041 -1.20683 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.035263 0.001800 NO RMS Displacement 0.011745 0.001200 NO Predicted change in Energy=-6.764119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299087 -0.024302 -0.193101 2 6 0 0.388979 0.500746 1.208140 3 6 0 0.186079 -0.223492 2.321434 4 6 0 0.298350 0.301737 3.673375 5 6 0 0.233260 -0.442345 4.789271 6 6 0 0.411413 0.092460 6.175365 7 8 0 -0.710278 -0.306807 6.966481 8 1 0 -0.502726 -0.101060 7.890979 9 1 0 1.343939 -0.311713 6.608309 10 1 0 0.515390 1.189311 6.145584 11 1 0 0.049140 -1.514555 4.720784 12 1 0 0.477259 1.374805 3.763445 13 1 0 -0.053063 -1.284170 2.228651 14 1 0 0.636864 1.558681 1.312233 15 1 0 -0.462635 0.515198 -0.773084 16 1 0 1.248928 0.107105 -0.729953 17 1 0 0.045431 -1.089593 -0.209169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499078 0.000000 3 C 2.524943 1.343545 0.000000 4 C 3.880199 2.474914 1.454722 0.000000 5 C 5.000313 3.706504 2.477971 1.342803 0.000000 6 C 6.370527 4.984027 3.873420 2.513272 1.496332 7 O 7.235900 5.917685 4.731475 3.497457 2.376737 8 H 8.124109 6.768873 5.613312 4.311862 3.206047 9 H 6.887199 5.543813 4.441365 3.175440 2.135316 10 H 6.457443 4.986828 4.090058 2.635661 2.140440 11 H 5.140973 4.063939 2.728091 2.111419 1.090058 12 H 4.200417 2.702102 2.172265 1.091603 2.100926 13 H 2.752482 2.103038 1.091254 2.173895 2.710613 14 H 2.210421 1.091562 2.097101 2.696199 4.031971 15 H 1.098936 2.156549 3.246927 4.516156 5.686911 16 H 1.098943 2.156541 3.248062 4.508966 5.638733 17 H 1.095191 2.157769 2.678407 4.132060 5.043671 6 7 8 9 10 6 C 0.000000 7 O 1.429500 0.000000 8 H 1.953569 0.969590 0.000000 9 H 1.104718 2.085215 2.258271 0.000000 10 H 1.102171 2.101072 2.397503 1.775861 0.000000 11 H 2.197623 2.660550 3.514635 2.585747 3.091656 12 H 2.732417 3.807559 4.491668 3.418879 2.389654 13 H 4.205639 4.882029 5.802060 4.698797 4.667291 14 H 5.084357 6.104536 6.879920 5.660985 4.848965 15 H 7.015954 7.787033 8.686044 7.644113 7.019895 16 H 6.955937 7.952667 8.799550 7.350818 6.998732 17 H 6.503343 7.257672 8.178635 6.983497 6.767359 11 12 13 14 15 11 H 0.000000 12 H 3.073791 0.000000 13 H 2.504846 3.115603 0.000000 14 H 4.626923 2.463275 3.065554 0.000000 15 H 5.879150 4.711944 3.523619 2.578042 0.000000 16 H 5.812040 4.732142 3.519114 2.579190 1.760071 17 H 4.948237 4.694827 2.447555 3.110918 1.775243 16 17 16 H 0.000000 17 H 1.775305 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.7371182 0.7771966 0.7640026 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6267266736 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.51D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.009242 -0.001022 -0.001162 Rot= 1.000000 -0.000112 0.000207 -0.000415 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) = -309.832395156 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003153 -0.000012160 -0.000027407 2 6 -0.001300156 0.000315045 0.000059614 3 6 0.001282982 -0.000455285 -0.000080512 4 6 0.001369842 -0.000076770 0.000085519 5 6 -0.001333574 0.000221039 -0.000079814 6 6 -0.000069030 -0.000023875 0.000072256 7 8 0.000060124 0.000020617 -0.000037934 8 1 -0.000009854 -0.000002112 -0.000002635 9 1 0.000013659 0.000002761 -0.000004079 10 1 0.000010589 0.000007388 -0.000007825 11 1 0.000005022 0.000006153 -0.000004009 12 1 -0.000011485 -0.000002689 0.000017100 13 1 -0.000014064 0.000007491 -0.000011732 14 1 -0.000004123 -0.000006695 0.000010842 15 1 0.000000493 -0.000003047 0.000002836 16 1 -0.000003668 0.000000824 0.000002884 17 1 0.000000090 0.000001317 0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369842 RMS 0.000380788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383417 RMS 0.000239910 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 27 out of 51 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= -6.77D-05 DEPred=-6.76D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 1.5202D+00 2.5734D-01 Trust test= 1.00D+00 RLast= 8.58D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00297 0.01606 0.01754 Eigenvalues --- 0.01990 0.02795 0.02968 0.03197 0.06956 Eigenvalues --- 0.07017 0.07243 0.07625 0.11773 0.12422 Eigenvalues --- 0.13566 0.14034 0.14462 0.15610 0.16111 Eigenvalues --- 0.16294 0.17014 0.17429 0.17456 0.19415 Eigenvalues --- 0.20888 0.22257 0.24399 0.32484 0.33290 Eigenvalues --- 0.33601 0.33820 0.33865 0.34227 0.34417 Eigenvalues --- 0.34736 0.34831 0.35025 0.35951 0.37789 Eigenvalues --- 0.41855 0.53754 0.61486 0.639591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08820709D-07 EMin= 2.26935940D-03 Quartic linear search produced a step of 0.00908. Iteration 1 RMS(Cart)= 0.00027026 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83285 0.00002 -0.00000 0.00007 0.00007 2.83292 R2 2.07669 -0.00000 -0.00000 -0.00001 -0.00001 2.07668 R3 2.07670 -0.00000 -0.00000 -0.00001 -0.00001 2.07669 R4 2.06961 -0.00000 -0.00000 -0.00001 -0.00001 2.06961 R5 2.53893 -0.00008 -0.00000 -0.00012 -0.00012 2.53881 R6 2.06275 -0.00001 -0.00000 -0.00002 -0.00002 2.06273 R7 2.74903 0.00009 0.00000 0.00028 0.00028 2.74930 R8 2.06217 -0.00000 0.00000 -0.00002 -0.00002 2.06215 R9 2.53753 -0.00012 -0.00000 -0.00017 -0.00017 2.53736 R10 2.06283 -0.00000 0.00000 -0.00002 -0.00002 2.06281 R11 2.82766 0.00002 -0.00000 0.00007 0.00007 2.82773 R12 2.05991 -0.00001 -0.00000 -0.00001 -0.00002 2.05990 R13 2.70136 -0.00007 -0.00000 -0.00015 -0.00015 2.70121 R14 2.08761 0.00001 -0.00000 0.00003 0.00002 2.08764 R15 2.08280 0.00001 -0.00000 0.00002 0.00002 2.08282 R16 1.83226 -0.00000 -0.00000 -0.00001 -0.00001 1.83225 A1 1.94222 0.00000 0.00000 0.00000 0.00001 1.94222 A2 1.94220 0.00000 -0.00000 0.00001 0.00001 1.94221 A3 1.94796 -0.00001 0.00000 -0.00007 -0.00007 1.94790 A4 1.85727 0.00000 -0.00000 0.00003 0.00002 1.85730 A5 1.88520 0.00000 0.00000 0.00001 0.00001 1.88521 A6 1.88528 0.00000 -0.00000 0.00002 0.00002 1.88530 A7 2.18547 -0.00001 -0.00000 -0.00007 -0.00007 2.18540 A8 2.02886 0.00002 -0.00000 0.00008 0.00008 2.02894 A9 2.06885 -0.00001 0.00000 -0.00001 -0.00001 2.06884 A10 2.16978 -0.00002 0.00001 -0.00018 -0.00017 2.16960 A11 2.07898 0.00002 0.00001 0.00003 0.00004 2.07902 A12 2.03405 0.00002 -0.00001 0.00015 0.00014 2.03419 A13 2.17547 -0.00003 0.00000 -0.00021 -0.00021 2.17527 A14 2.03114 0.00003 -0.00001 0.00016 0.00015 2.03129 A15 2.07612 0.00002 0.00001 0.00005 0.00006 2.07618 A16 2.17241 0.00000 0.00000 0.00001 0.00001 2.17242 A17 2.09558 -0.00000 0.00000 -0.00005 -0.00005 2.09554 A18 2.01514 0.00000 0.00000 0.00004 0.00004 2.01519 A19 1.89589 -0.00001 0.00000 -0.00002 -0.00002 1.89587 A20 1.91004 -0.00000 -0.00000 -0.00002 -0.00002 1.91002 A21 1.91972 -0.00001 0.00000 -0.00009 -0.00009 1.91963 A22 1.92122 0.00001 -0.00000 0.00011 0.00011 1.92132 A23 1.94651 0.00001 -0.00000 0.00007 0.00007 1.94658 A24 1.87030 -0.00000 0.00000 -0.00005 -0.00005 1.87025 A25 1.87596 0.00002 -0.00000 0.00009 0.00009 1.87605 D1 2.10558 -0.00000 -0.00001 -0.00015 -0.00016 2.10542 D2 -1.03236 -0.00000 0.00002 -0.00020 -0.00018 -1.03255 D3 -2.10941 0.00000 -0.00001 -0.00011 -0.00012 -2.10953 D4 1.03583 0.00000 0.00002 -0.00016 -0.00014 1.03569 D5 -0.00187 -0.00000 -0.00001 -0.00012 -0.00013 -0.00200 D6 -3.13981 0.00000 0.00001 -0.00017 -0.00016 -3.13997 D7 3.12455 0.00035 0.00009 0.00009 0.00018 3.12473 D8 0.01364 -0.00036 -0.00018 -0.00003 -0.00020 0.01343 D9 -0.02077 0.00035 0.00006 0.00014 0.00021 -0.02056 D10 -3.13169 -0.00036 -0.00020 0.00003 -0.00018 -3.13186 D11 -3.01593 -0.00138 0.00000 0.00000 -0.00000 -3.01593 D12 0.09288 -0.00070 0.00028 0.00001 0.00029 0.09316 D13 0.09571 -0.00069 0.00026 0.00011 0.00037 0.09608 D14 -3.07867 -0.00001 0.00054 0.00012 0.00066 -3.07801 D15 3.09054 0.00035 0.00011 0.00003 0.00014 3.09069 D16 -0.04029 0.00035 0.00007 0.00015 0.00022 -0.04007 D17 -0.01748 -0.00035 -0.00017 0.00002 -0.00015 -0.01763 D18 3.13487 -0.00035 -0.00021 0.00014 -0.00007 3.13480 D19 2.21942 -0.00000 -0.00001 -0.00035 -0.00036 2.21906 D20 -1.96578 0.00001 -0.00001 -0.00024 -0.00025 -1.96604 D21 0.08450 -0.00001 -0.00001 -0.00036 -0.00038 0.08413 D22 -0.93248 -0.00000 0.00002 -0.00046 -0.00044 -0.93292 D23 1.16550 0.00000 0.00002 -0.00035 -0.00033 1.16517 D24 -3.06740 -0.00001 0.00002 -0.00048 -0.00045 -3.06786 D25 2.95778 0.00000 -0.00001 0.00034 0.00033 2.95812 D26 0.86675 0.00000 -0.00000 0.00031 0.00031 0.86706 D27 -1.20683 -0.00000 -0.00000 0.00026 0.00025 -1.20658 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-6.305069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4547 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3428 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4963 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4295 -DE/DX = -0.0001 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2809 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2798 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.61 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4139 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0138 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0188 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2179 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2452 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5366 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.319 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.1166 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.5427 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6455 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3755 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.9531 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.47 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0681 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4592 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6266 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4371 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9919 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0776 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5268 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1605 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4844 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.6406 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.15 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.8605 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.3489 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.1071 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.8977 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.0238 -DE/DX = 0.0004 ! ! D8 D(1,2,3,13) 0.7814 -DE/DX = -0.0004 ! ! D9 D(14,2,3,4) -1.1899 -DE/DX = 0.0004 ! ! D10 D(14,2,3,13) -179.4324 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) -172.7999 -DE/DX = -0.0014 ! ! D12 D(2,3,4,12) 5.3215 -DE/DX = -0.0007 ! ! D13 D(13,3,4,5) 5.4838 -DE/DX = -0.0007 ! ! D14 D(13,3,4,12) -176.3948 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.0751 -DE/DX = 0.0003 ! ! D16 D(3,4,5,11) -2.3085 -DE/DX = 0.0004 ! ! D17 D(12,4,5,6) -1.0015 -DE/DX = -0.0004 ! ! D18 D(12,4,5,11) 179.615 -DE/DX = -0.0004 ! ! D19 D(4,5,6,7) 127.1634 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.6311 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.8417 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.4274 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.7781 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.7491 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4684 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6612 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02909283 RMS(Int)= 0.01084024 Iteration 2 RMS(Cart)= 0.00057500 RMS(Int)= 0.01083650 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.01083650 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083650 Iteration 1 RMS(Cart)= 0.01472643 RMS(Int)= 0.00547725 Iteration 2 RMS(Cart)= 0.00745346 RMS(Int)= 0.00612259 Iteration 3 RMS(Cart)= 0.00376847 RMS(Int)= 0.00685393 Iteration 4 RMS(Cart)= 0.00190413 RMS(Int)= 0.00729570 Iteration 5 RMS(Cart)= 0.00096178 RMS(Int)= 0.00753365 Iteration 6 RMS(Cart)= 0.00048571 RMS(Int)= 0.00765719 Iteration 7 RMS(Cart)= 0.00024526 RMS(Int)= 0.00772038 Iteration 8 RMS(Cart)= 0.00012384 RMS(Int)= 0.00775249 Iteration 9 RMS(Cart)= 0.00006253 RMS(Int)= 0.00776876 Iteration 10 RMS(Cart)= 0.00003157 RMS(Int)= 0.00777698 Iteration 11 RMS(Cart)= 0.00001594 RMS(Int)= 0.00778114 Iteration 12 RMS(Cart)= 0.00000805 RMS(Int)= 0.00778324 Iteration 13 RMS(Cart)= 0.00000406 RMS(Int)= 0.00778430 Iteration 14 RMS(Cart)= 0.00000205 RMS(Int)= 0.00778483 Iteration 15 RMS(Cart)= 0.00000104 RMS(Int)= 0.00778510 Iteration 16 RMS(Cart)= 0.00000052 RMS(Int)= 0.00778524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334584 -0.033468 -0.189165 2 6 0 0.382175 0.501209 1.210608 3 6 0 0.104517 -0.204813 2.319606 4 6 0 0.213279 0.319141 3.672487 5 6 0 0.209420 -0.434280 4.784037 6 6 0 0.422397 0.095638 6.167170 7 8 0 -0.658660 -0.340405 6.994693 8 1 0 -0.424005 -0.135149 7.912828 9 1 0 1.380896 -0.285216 6.563247 10 1 0 0.494761 1.195200 6.142257 11 1 0 0.053199 -1.510807 4.713616 12 1 0 0.395115 1.391455 3.765531 13 1 0 -0.139401 -1.264113 2.223668 14 1 0 0.663668 1.550487 1.317190 15 1 0 -0.381115 0.527585 -0.806402 16 1 0 1.311239 0.058659 -0.684800 17 1 0 0.043349 -1.089119 -0.207828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499169 0.000000 3 C 2.525118 1.343666 0.000000 4 C 3.879614 2.474374 1.454869 0.000000 5 C 4.990897 3.697889 2.477313 1.342833 0.000000 6 C 6.358252 4.973290 3.872346 2.513389 1.496405 7 O 7.258688 5.936943 4.738909 3.497474 2.376841 8 H 8.138064 6.780459 5.618569 4.311959 3.206249 9 H 6.837632 5.501514 4.432166 3.175700 2.135454 10 H 6.451526 4.981513 4.089620 2.635617 2.140417 11 H 5.128252 4.053085 2.727551 2.111465 1.090080 12 H 4.204009 2.705612 2.173297 1.091594 2.098843 13 H 2.749711 2.101117 1.091245 2.174891 2.713998 14 H 2.210501 1.091597 2.097276 2.695643 4.020531 15 H 1.099084 2.156765 3.247179 4.522964 5.703238 16 H 1.099089 2.156752 3.248392 4.501035 5.600462 17 H 1.095246 2.157754 2.678369 4.131455 5.037372 6 7 8 9 10 6 C 0.000000 7 O 1.429550 0.000000 8 H 1.953709 0.969621 0.000000 9 H 1.104829 2.085420 2.258662 0.000000 10 H 1.102222 2.101216 2.397682 1.775978 0.000000 11 H 2.197678 2.660807 3.514984 2.585727 3.091677 12 H 2.729057 3.812777 4.494613 3.407374 2.386896 13 H 4.209007 4.887283 5.807073 4.701221 4.669660 14 H 5.069231 6.128463 6.893971 5.604046 4.841078 15 H 7.032988 7.854140 8.744485 7.620830 7.035392 16 H 6.909478 7.938158 8.773131 7.256534 6.969008 17 H 6.495223 7.275280 8.189843 6.948579 6.763540 11 12 13 14 15 11 H 0.000000 12 H 3.072278 0.000000 13 H 2.509540 3.116903 0.000000 14 H 4.613014 2.468154 3.064082 0.000000 15 H 5.900362 4.717137 3.528446 2.578283 0.000000 16 H 5.760970 4.735089 3.509027 2.579314 1.760323 17 H 4.939487 4.697294 2.444626 3.110948 1.775441 16 17 16 H 0.000000 17 H 1.775511 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.2096917 0.7765231 0.7623345 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6383252932 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.55D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.034781 0.001699 0.006174 Rot= 0.999986 -0.000464 -0.001524 -0.005097 Ang= -0.61 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) = -309.831793301 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017959 0.000006054 -0.000070077 2 6 -0.002567938 0.000813073 0.000053072 3 6 0.004094217 -0.001370667 -0.000498968 4 6 0.004601522 -0.000304988 0.000372113 5 6 -0.002698114 0.000203239 0.000055963 6 6 -0.000080233 -0.000036350 0.000049102 7 8 0.000100943 0.000053747 -0.000014066 8 1 -0.000011940 0.000000705 -0.000015228 9 1 -0.000056709 -0.000000472 -0.000054557 10 1 -0.000006350 -0.000034011 0.000009844 11 1 -0.000356423 0.000058290 0.000055335 12 1 -0.001343004 0.000305930 -0.000150240 13 1 -0.001309985 0.000244608 0.000160550 14 1 -0.000361044 0.000091369 -0.000044235 15 1 0.000056794 -0.000068814 0.000033209 16 1 -0.000091189 0.000007238 0.000071499 17 1 0.000011493 0.000031051 -0.000013316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004601522 RMS 0.001074977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003364568 RMS 0.000617467 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 28 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00234 0.00297 0.01611 0.01754 Eigenvalues --- 0.01987 0.02811 0.02968 0.03198 0.06956 Eigenvalues --- 0.07018 0.07243 0.07625 0.11768 0.12405 Eigenvalues --- 0.13533 0.14007 0.14453 0.15603 0.16106 Eigenvalues --- 0.16290 0.17012 0.17429 0.17450 0.19413 Eigenvalues --- 0.20887 0.22256 0.24401 0.32483 0.33290 Eigenvalues --- 0.33601 0.33820 0.33865 0.34227 0.34417 Eigenvalues --- 0.34735 0.34831 0.35025 0.35951 0.37780 Eigenvalues --- 0.41854 0.53754 0.61484 0.639571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.40443722D-04 EMin= 2.26938556D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01214376 RMS(Int)= 0.00014247 Iteration 2 RMS(Cart)= 0.00014465 RMS(Int)= 0.00003858 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003858 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000280 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83302 -0.00001 0.00000 0.00005 0.00005 2.83307 R2 2.07697 -0.00009 0.00000 -0.00027 -0.00027 2.07670 R3 2.07698 -0.00011 0.00000 -0.00033 -0.00033 2.07665 R4 2.06972 -0.00003 0.00000 -0.00010 -0.00010 2.06961 R5 2.53916 -0.00017 0.00000 -0.00058 -0.00058 2.53859 R6 2.06282 -0.00001 0.00000 -0.00003 -0.00003 2.06279 R7 2.74930 0.00039 0.00000 0.00157 0.00157 2.75087 R8 2.06215 0.00004 0.00000 0.00014 0.00014 2.06229 R9 2.53759 -0.00006 0.00000 -0.00035 -0.00035 2.53724 R10 2.06281 0.00006 0.00000 0.00014 0.00014 2.06296 R11 2.82780 -0.00004 0.00000 -0.00011 -0.00011 2.82768 R12 2.05995 -0.00001 0.00000 -0.00001 -0.00001 2.05995 R13 2.70146 -0.00010 0.00000 -0.00018 -0.00018 2.70128 R14 2.08782 -0.00007 0.00000 -0.00024 -0.00024 2.08758 R15 2.08290 -0.00003 0.00000 -0.00010 -0.00010 2.08280 R16 1.83232 -0.00002 0.00000 -0.00005 -0.00005 1.83227 A1 1.94225 0.00004 0.00000 0.00032 0.00032 1.94257 A2 1.94223 -0.00005 0.00000 -0.00039 -0.00039 1.94183 A3 1.94777 0.00002 0.00000 0.00011 0.00011 1.94788 A4 1.85730 0.00000 0.00000 0.00004 0.00004 1.85734 A5 1.88525 -0.00002 0.00000 0.00009 0.00009 1.88534 A6 1.88535 0.00001 0.00000 -0.00017 -0.00017 1.88518 A7 2.18545 -0.00005 0.00000 -0.00020 -0.00020 2.18525 A8 2.02882 0.00001 0.00000 -0.00004 -0.00004 2.02877 A9 2.06892 0.00004 0.00000 0.00023 0.00023 2.06915 A10 2.16858 0.00019 0.00000 0.00120 0.00108 2.16967 A11 2.07566 0.00030 0.00000 0.00248 0.00236 2.07802 A12 2.03539 -0.00032 0.00000 -0.00142 -0.00154 2.03385 A13 2.17421 0.00015 0.00000 0.00094 0.00081 2.17502 A14 2.03252 -0.00030 0.00000 -0.00108 -0.00121 2.03131 A15 2.07268 0.00033 0.00000 0.00260 0.00247 2.07515 A16 2.17245 -0.00001 0.00000 -0.00014 -0.00014 2.17231 A17 2.09558 0.00003 0.00000 0.00019 0.00019 2.09578 A18 2.01510 -0.00002 0.00000 -0.00002 -0.00002 2.01508 A19 1.89590 0.00008 0.00000 0.00028 0.00028 1.89617 A20 1.91003 -0.00006 0.00000 -0.00034 -0.00034 1.90969 A21 1.91955 -0.00000 0.00000 0.00004 0.00004 1.91959 A22 1.92133 -0.00000 0.00000 0.00003 0.00003 1.92136 A23 1.94660 -0.00003 0.00000 -0.00006 -0.00006 1.94654 A24 1.87028 0.00002 0.00000 0.00003 0.00003 1.87031 A25 1.87607 0.00001 0.00000 -0.00001 -0.00001 1.87605 D1 2.10540 -0.00006 0.00000 -0.00083 -0.00083 2.10457 D2 -1.03256 0.00006 0.00000 0.00209 0.00209 -1.03048 D3 -2.10952 -0.00006 0.00000 -0.00082 -0.00082 -2.11034 D4 1.03570 0.00006 0.00000 0.00209 0.00209 1.03779 D5 -0.00200 -0.00008 0.00000 -0.00124 -0.00124 -0.00324 D6 -3.13997 0.00005 0.00000 0.00168 0.00168 -3.13829 D7 3.09303 0.00096 0.00000 0.01029 0.01031 3.10334 D8 0.04513 -0.00122 0.00000 -0.01937 -0.01940 0.02573 D9 -0.05227 0.00083 0.00000 0.00731 0.00733 -0.04494 D10 -3.10017 -0.00135 0.00000 -0.02235 -0.02237 -3.12254 D11 -2.89027 -0.00336 0.00000 0.00000 0.00000 -2.89026 D12 0.15668 -0.00114 0.00000 0.03100 0.03099 0.18766 D13 0.15961 -0.00120 0.00000 0.02922 0.02921 0.18882 D14 -3.07663 0.00102 0.00000 0.06022 0.06020 -3.01644 D15 3.05898 0.00103 0.00000 0.01258 0.01260 3.07159 D16 -0.07177 0.00089 0.00000 0.00857 0.00859 -0.06318 D17 0.01405 -0.00122 0.00000 -0.01889 -0.01891 -0.00486 D18 -3.11670 -0.00136 0.00000 -0.02290 -0.02292 -3.13962 D19 2.21905 -0.00007 0.00000 -0.00204 -0.00204 2.21701 D20 -1.96603 -0.00006 0.00000 -0.00203 -0.00203 -1.96806 D21 0.08413 -0.00008 0.00000 -0.00217 -0.00217 0.08196 D22 -0.93294 0.00006 0.00000 0.00181 0.00181 -0.93113 D23 1.16518 0.00007 0.00000 0.00181 0.00181 1.16699 D24 -3.06785 0.00005 0.00000 0.00167 0.00167 -3.06618 D25 2.95811 -0.00001 0.00000 -0.00057 -0.00057 2.95754 D26 0.86702 0.00001 0.00000 -0.00035 -0.00035 0.86668 D27 -1.20666 0.00001 0.00000 -0.00037 -0.00037 -1.20703 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.037649 0.001800 NO RMS Displacement 0.012150 0.001200 NO Predicted change in Energy=-7.093377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330570 -0.033474 -0.190204 2 6 0 0.392443 0.498821 1.209947 3 6 0 0.115450 -0.206118 2.319432 4 6 0 0.225817 0.317455 3.673221 5 6 0 0.222287 -0.435446 4.784902 6 6 0 0.421590 0.097186 6.168966 7 8 0 -0.661532 -0.346320 6.989628 8 1 0 -0.434363 -0.138877 7.909128 9 1 0 1.380196 -0.276070 6.571612 10 1 0 0.485769 1.197193 6.143648 11 1 0 0.073122 -1.512972 4.714512 12 1 0 0.378743 1.394378 3.765924 13 1 0 -0.157229 -1.258551 2.224521 14 1 0 0.681802 1.546015 1.315814 15 1 0 -0.384298 0.534349 -0.801936 16 1 0 1.304565 0.051033 -0.692004 17 1 0 0.030484 -1.086595 -0.208365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499196 0.000000 3 C 2.524749 1.343362 0.000000 4 C 3.880745 2.475556 1.455698 0.000000 5 C 4.992494 3.698934 2.478417 1.342650 0.000000 6 C 6.361164 4.975342 3.873581 2.513083 1.496346 7 O 7.254801 5.935473 4.736464 3.496647 2.376951 8 H 8.136056 6.780066 5.617074 4.311262 3.206232 9 H 6.847096 5.506683 4.436836 3.175772 2.135061 10 H 6.454170 4.983758 4.090361 2.635246 2.140356 11 H 5.129467 4.053548 2.728748 2.111413 1.090077 12 H 4.206190 2.708363 2.173304 1.091670 2.100250 13 H 2.751302 2.102345 1.091319 2.174684 2.716079 14 H 2.210485 1.091583 2.097135 2.697156 4.021432 15 H 1.098942 2.156910 3.246686 4.521760 5.702737 16 H 1.098913 2.156362 3.247902 4.504428 5.603971 17 H 1.095192 2.157815 2.678099 4.132339 5.039197 6 7 8 9 10 6 C 0.000000 7 O 1.429454 0.000000 8 H 1.953598 0.969597 0.000000 9 H 1.104702 2.085263 2.258405 0.000000 10 H 1.102168 2.101051 2.397633 1.775853 0.000000 11 H 2.197607 2.660254 3.514435 2.585960 3.091554 12 H 2.731145 3.808473 4.492009 3.415433 2.388286 13 H 4.210902 4.877779 5.800450 4.714460 4.669441 14 H 5.071479 6.130060 6.896120 5.606349 4.844387 15 H 7.030934 7.846075 8.737183 7.624920 7.031181 16 H 6.917707 7.939200 8.777209 7.271370 6.979272 17 H 6.498050 7.268975 8.185838 6.960371 6.765430 11 12 13 14 15 11 H 0.000000 12 H 3.073420 0.000000 13 H 2.513532 3.114678 0.000000 14 H 4.612921 2.473434 3.065177 0.000000 15 H 5.901860 4.710331 3.524981 2.577771 0.000000 16 H 5.761334 4.747088 3.515390 2.579562 1.760096 17 H 4.941491 4.698030 2.446169 3.110945 1.775339 16 17 16 H 0.000000 17 H 1.775215 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1352916 0.7766788 0.7623845 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6235747046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.55D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.009392 -0.001015 -0.001085 Rot= 1.000000 -0.000109 0.000206 -0.000317 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) = -309.831864840 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000186 -0.000006109 -0.000017660 2 6 -0.002571035 0.000815740 -0.000043980 3 6 0.002510221 -0.001199235 0.000096005 4 6 0.002808311 0.000130722 -0.000099200 5 6 -0.002704826 0.000248187 0.000022149 6 6 -0.000048973 -0.000013361 0.000060320 7 8 0.000044069 0.000016139 -0.000028096 8 1 -0.000008345 -0.000002087 -0.000000553 9 1 0.000006128 0.000001363 -0.000005004 10 1 0.000006895 0.000005373 -0.000006229 11 1 0.000007713 0.000004428 -0.000003891 12 1 -0.000021746 -0.000005935 0.000006375 13 1 -0.000022392 0.000011856 0.000002182 14 1 -0.000001003 -0.000005469 0.000009236 15 1 -0.000000566 -0.000003152 0.000000421 16 1 -0.000003294 0.000000607 0.000003581 17 1 -0.000001343 0.000000931 0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808311 RMS 0.000771161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796858 RMS 0.000482887 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 28 out of 51 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= -7.15D-05 DEPred=-7.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 1.5202D+00 2.6236D-01 Trust test= 1.01D+00 RLast= 8.75D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00297 0.01588 0.01753 Eigenvalues --- 0.01982 0.02802 0.02980 0.03197 0.06956 Eigenvalues --- 0.07018 0.07243 0.07624 0.11769 0.12422 Eigenvalues --- 0.13554 0.14028 0.14458 0.15610 0.16109 Eigenvalues --- 0.16293 0.17015 0.17429 0.17467 0.19413 Eigenvalues --- 0.20887 0.22257 0.24401 0.32483 0.33290 Eigenvalues --- 0.33601 0.33820 0.33865 0.34227 0.34417 Eigenvalues --- 0.34735 0.34831 0.35025 0.35948 0.37758 Eigenvalues --- 0.41843 0.53754 0.61489 0.639491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04814361D-07 EMin= 2.26933453D-03 Quartic linear search produced a step of 0.02002. Iteration 1 RMS(Cart)= 0.00052287 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83307 0.00001 0.00000 0.00006 0.00006 2.83313 R2 2.07670 -0.00000 -0.00001 -0.00000 -0.00001 2.07669 R3 2.07665 -0.00000 -0.00001 -0.00001 -0.00001 2.07663 R4 2.06961 -0.00000 -0.00000 -0.00000 -0.00000 2.06961 R5 2.53859 -0.00007 -0.00001 -0.00011 -0.00012 2.53846 R6 2.06279 -0.00000 -0.00000 -0.00002 -0.00002 2.06277 R7 2.75087 0.00009 0.00003 0.00028 0.00031 2.75118 R8 2.06229 -0.00001 0.00000 -0.00003 -0.00003 2.06227 R9 2.53724 -0.00011 -0.00001 -0.00016 -0.00017 2.53707 R10 2.06296 -0.00001 0.00000 -0.00003 -0.00003 2.06293 R11 2.82768 0.00002 -0.00000 0.00008 0.00008 2.82776 R12 2.05995 -0.00001 -0.00000 -0.00001 -0.00001 2.05993 R13 2.70128 -0.00005 -0.00000 -0.00011 -0.00011 2.70116 R14 2.08758 0.00000 -0.00000 0.00001 0.00001 2.08759 R15 2.08280 0.00001 -0.00000 0.00001 0.00001 2.08281 R16 1.83227 -0.00000 -0.00000 -0.00000 -0.00000 1.83227 A1 1.94257 0.00000 0.00001 0.00000 0.00001 1.94258 A2 1.94183 -0.00000 -0.00001 0.00002 0.00001 1.94184 A3 1.94788 -0.00001 0.00000 -0.00006 -0.00006 1.94782 A4 1.85734 0.00000 0.00000 0.00002 0.00003 1.85737 A5 1.88534 0.00000 0.00000 -0.00000 0.00000 1.88534 A6 1.88518 0.00000 -0.00000 0.00002 0.00002 1.88520 A7 2.18525 -0.00001 -0.00000 -0.00005 -0.00006 2.18519 A8 2.02877 0.00001 -0.00000 0.00007 0.00007 2.02885 A9 2.06915 -0.00001 0.00000 -0.00002 -0.00001 2.06913 A10 2.16967 0.00001 0.00002 -0.00016 -0.00014 2.16953 A11 2.07802 0.00008 0.00005 0.00010 0.00015 2.07817 A12 2.03385 -0.00002 -0.00003 0.00007 0.00003 2.03388 A13 2.17502 -0.00001 0.00002 -0.00023 -0.00021 2.17481 A14 2.03131 0.00000 -0.00002 0.00012 0.00009 2.03140 A15 2.07515 0.00009 0.00005 0.00011 0.00016 2.07530 A16 2.17231 0.00000 -0.00000 0.00002 0.00001 2.17232 A17 2.09578 -0.00000 0.00000 -0.00005 -0.00005 2.09573 A18 2.01508 0.00000 -0.00000 0.00004 0.00004 2.01512 A19 1.89617 -0.00001 0.00001 -0.00003 -0.00003 1.89615 A20 1.90969 -0.00000 -0.00001 -0.00001 -0.00002 1.90967 A21 1.91959 -0.00000 0.00000 -0.00007 -0.00007 1.91952 A22 1.92136 0.00001 0.00000 0.00008 0.00008 1.92144 A23 1.94654 0.00001 -0.00000 0.00005 0.00005 1.94659 A24 1.87031 -0.00000 0.00000 -0.00002 -0.00002 1.87029 A25 1.87605 0.00001 -0.00000 0.00008 0.00008 1.87613 D1 2.10457 -0.00000 -0.00002 -0.00001 -0.00003 2.10454 D2 -1.03048 -0.00000 0.00004 -0.00011 -0.00007 -1.03054 D3 -2.11034 0.00000 -0.00002 0.00003 0.00001 -2.11033 D4 1.03779 0.00000 0.00004 -0.00006 -0.00002 1.03777 D5 -0.00324 -0.00000 -0.00002 0.00003 0.00001 -0.00323 D6 -3.13829 0.00000 0.00003 -0.00006 -0.00003 -3.13832 D7 3.10334 0.00072 0.00021 0.00030 0.00050 3.10384 D8 0.02573 -0.00071 -0.00039 0.00012 -0.00027 0.02546 D9 -0.04494 0.00071 0.00015 0.00039 0.00054 -0.04439 D10 -3.12254 -0.00071 -0.00045 0.00022 -0.00023 -3.12277 D11 -2.89026 -0.00280 0.00000 0.00000 -0.00000 -2.89026 D12 0.18766 -0.00140 0.00062 0.00006 0.00068 0.18835 D13 0.18882 -0.00140 0.00058 0.00017 0.00075 0.18958 D14 -3.01644 -0.00001 0.00121 0.00023 0.00144 -3.01500 D15 3.07159 0.00071 0.00025 0.00024 0.00049 3.07208 D16 -0.06318 0.00072 0.00017 0.00040 0.00057 -0.06260 D17 -0.00486 -0.00071 -0.00038 0.00017 -0.00021 -0.00507 D18 -3.13962 -0.00071 -0.00046 0.00033 -0.00013 -3.13975 D19 2.21701 -0.00000 -0.00004 -0.00029 -0.00033 2.21668 D20 -1.96806 0.00000 -0.00004 -0.00022 -0.00026 -1.96831 D21 0.08196 -0.00000 -0.00004 -0.00029 -0.00033 0.08163 D22 -0.93113 -0.00000 0.00004 -0.00044 -0.00041 -0.93153 D23 1.16699 0.00000 0.00004 -0.00037 -0.00033 1.16666 D24 -3.06618 -0.00000 0.00003 -0.00044 -0.00041 -3.06659 D25 2.95754 0.00000 -0.00001 0.00030 0.00029 2.95782 D26 0.86668 0.00000 -0.00001 0.00028 0.00027 0.86695 D27 -1.20703 -0.00000 -0.00001 0.00022 0.00021 -1.20682 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-8.644886D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330292 -0.033483 -0.190191 2 6 0 0.392757 0.498713 1.210004 3 6 0 0.115844 -0.206231 2.319427 4 6 0 0.226259 0.317568 3.673302 5 6 0 0.222816 -0.435388 4.784837 6 6 0 0.421546 0.097205 6.169041 7 8 0 -0.661766 -0.346526 6.989228 8 1 0 -0.435162 -0.138907 7.908825 9 1 0 1.380111 -0.275870 6.571964 10 1 0 0.485551 1.197229 6.143736 11 1 0 0.074243 -1.512975 4.714250 12 1 0 0.378451 1.394579 3.765988 13 1 0 -0.157473 -1.258492 2.224608 14 1 0 0.682529 1.545777 1.315934 15 1 0 -0.384578 0.534597 -0.801674 16 1 0 1.304163 0.050703 -0.692272 17 1 0 0.029831 -1.086496 -0.208263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499227 0.000000 3 C 2.524681 1.343296 0.000000 4 C 3.880803 2.475554 1.455861 0.000000 5 C 4.992393 3.698764 2.478346 1.342559 0.000000 6 C 6.361229 4.975347 3.873635 2.513048 1.496386 7 O 7.254394 5.935139 4.736180 3.496423 2.376914 8 H 8.135791 6.779838 5.616894 4.311091 3.206265 9 H 6.847453 5.506855 4.437036 3.175813 2.135088 10 H 6.454254 4.983798 4.090443 2.635163 2.140345 11 H 5.129132 4.053156 2.728459 2.111296 1.090069 12 H 4.206309 2.708475 2.173498 1.091653 2.100251 13 H 2.751329 2.102366 1.091305 2.174840 2.716044 14 H 2.210553 1.091573 2.097060 2.697010 4.021149 15 H 1.098939 2.156939 3.246617 4.521684 5.702535 16 H 1.098907 2.156392 3.247837 4.504589 5.603955 17 H 1.095189 2.157796 2.677963 4.132375 5.039071 6 7 8 9 10 6 C 0.000000 7 O 1.429395 0.000000 8 H 1.953598 0.969594 0.000000 9 H 1.104707 2.085273 2.258577 0.000000 10 H 1.102175 2.101040 2.397605 1.775849 0.000000 11 H 2.197662 2.660420 3.514664 2.585889 3.091571 12 H 2.731245 3.808250 4.491842 3.415732 2.388326 13 H 4.210906 4.877253 5.800078 4.714787 4.669434 14 H 5.071402 6.129780 6.895912 5.606324 4.844374 15 H 7.030790 7.845467 8.736644 7.625059 7.030998 16 H 6.918004 7.939024 8.777247 7.271969 6.979660 17 H 6.498045 7.268407 8.185430 6.960736 6.765425 11 12 13 14 15 11 H 0.000000 12 H 3.073372 0.000000 13 H 2.513319 3.114780 0.000000 14 H 4.612432 2.473478 3.065161 0.000000 15 H 5.901566 4.710129 3.524929 2.577880 0.000000 16 H 5.760926 4.747529 3.515474 2.579644 1.760105 17 H 4.941153 4.698079 2.446124 3.110956 1.775335 16 17 16 H 0.000000 17 H 1.775221 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1304329 0.7767290 0.7624306 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6263785602 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.55D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000301 -0.000015 -0.000075 Rot= 1.000000 -0.000004 0.000009 -0.000012 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) = -309.831864932 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005287 0.000001720 -0.000002707 2 6 -0.002556220 0.000817435 -0.000110467 3 6 0.002480670 -0.001139476 0.000219217 4 6 0.002763787 0.000101061 -0.000242536 5 6 -0.002684141 0.000220479 0.000115148 6 6 -0.000024418 -0.000009133 0.000024749 7 8 0.000020948 0.000006084 -0.000012822 8 1 -0.000003019 -0.000000679 -0.000000192 9 1 0.000001723 0.000000594 -0.000001900 10 1 0.000003807 0.000004098 -0.000001833 11 1 0.000000524 -0.000000292 0.000002578 12 1 -0.000001428 -0.000003337 0.000002095 13 1 -0.000002135 0.000002794 0.000003945 14 1 -0.000002364 0.000000425 0.000002795 15 1 -0.000000824 -0.000001332 0.000000272 16 1 -0.000001556 0.000000242 0.000000669 17 1 -0.000000641 -0.000000683 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763787 RMS 0.000763005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785015 RMS 0.000480359 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 28 out of 51 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= -9.14D-08 DEPred=-8.64D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.38D-03 DXMaxT set to 9.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00234 0.00295 0.01628 0.01752 Eigenvalues --- 0.01985 0.02800 0.03005 0.03195 0.06944 Eigenvalues --- 0.07019 0.07236 0.07633 0.11759 0.12459 Eigenvalues --- 0.13402 0.14019 0.14469 0.15675 0.16105 Eigenvalues --- 0.16296 0.17073 0.17362 0.17935 0.18955 Eigenvalues --- 0.20944 0.22285 0.24393 0.32503 0.33253 Eigenvalues --- 0.33589 0.33775 0.33851 0.34058 0.34255 Eigenvalues --- 0.34682 0.34774 0.35013 0.35935 0.36888 Eigenvalues --- 0.41058 0.53755 0.60912 0.626941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.99364409D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09210 -0.09210 Iteration 1 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 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 2.83313 0.00000 0.00001 -0.00000 0.00000 2.83313 R2 2.07669 -0.00000 -0.00000 0.00000 0.00000 2.07669 R3 2.07663 -0.00000 -0.00000 -0.00001 -0.00001 2.07663 R4 2.06961 0.00000 -0.00000 0.00000 0.00000 2.06961 R5 2.53846 -0.00001 -0.00001 -0.00001 -0.00002 2.53844 R6 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06278 R7 2.75118 0.00001 0.00003 0.00002 0.00004 2.75122 R8 2.06227 -0.00000 -0.00000 -0.00000 -0.00001 2.06226 R9 2.53707 -0.00001 -0.00002 -0.00001 -0.00002 2.53705 R10 2.06293 -0.00000 -0.00000 -0.00001 -0.00001 2.06292 R11 2.82776 0.00001 0.00001 0.00002 0.00003 2.82779 R12 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 R13 2.70116 -0.00002 -0.00001 -0.00005 -0.00006 2.70110 R14 2.08759 0.00000 0.00000 0.00000 0.00000 2.08760 R15 2.08281 0.00000 0.00000 0.00001 0.00001 2.08282 R16 1.83227 -0.00000 -0.00000 -0.00000 -0.00000 1.83227 A1 1.94258 0.00000 0.00000 0.00000 0.00000 1.94258 A2 1.94184 0.00000 0.00000 0.00001 0.00001 1.94185 A3 1.94782 -0.00000 -0.00001 -0.00001 -0.00002 1.94780 A4 1.85737 0.00000 0.00000 0.00001 0.00001 1.85738 A5 1.88534 -0.00000 0.00000 -0.00001 -0.00001 1.88533 A6 1.88520 0.00000 0.00000 0.00001 0.00001 1.88521 A7 2.18519 0.00000 -0.00001 0.00000 -0.00000 2.18519 A8 2.02885 0.00000 0.00001 0.00001 0.00002 2.02886 A9 2.06913 -0.00000 -0.00000 -0.00001 -0.00002 2.06912 A10 2.16953 0.00003 -0.00001 0.00006 0.00005 2.16958 A11 2.07817 0.00007 0.00001 -0.00000 0.00001 2.07818 A12 2.03388 -0.00003 0.00000 -0.00006 -0.00006 2.03382 A13 2.17481 0.00002 -0.00002 0.00001 -0.00001 2.17480 A14 2.03140 -0.00002 0.00001 0.00001 0.00002 2.03142 A15 2.07530 0.00007 0.00001 -0.00002 -0.00000 2.07530 A16 2.17232 0.00000 0.00000 0.00001 0.00001 2.17234 A17 2.09573 0.00000 -0.00000 0.00001 0.00001 2.09574 A18 2.01512 -0.00000 0.00000 -0.00003 -0.00002 2.01509 A19 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A20 1.90967 -0.00000 -0.00000 -0.00002 -0.00003 1.90965 A21 1.91952 -0.00000 -0.00001 -0.00001 -0.00001 1.91951 A22 1.92144 0.00000 0.00001 0.00001 0.00002 1.92146 A23 1.94659 0.00000 0.00000 0.00004 0.00004 1.94663 A24 1.87029 -0.00000 -0.00000 -0.00002 -0.00002 1.87027 A25 1.87613 0.00000 0.00001 0.00003 0.00003 1.87617 D1 2.10454 -0.00000 -0.00000 -0.00005 -0.00005 2.10449 D2 -1.03054 -0.00000 -0.00001 -0.00004 -0.00004 -1.03059 D3 -2.11033 -0.00000 0.00000 -0.00004 -0.00004 -2.11036 D4 1.03777 0.00000 -0.00000 -0.00002 -0.00002 1.03775 D5 -0.00323 0.00000 0.00000 -0.00003 -0.00003 -0.00327 D6 -3.13832 0.00000 -0.00000 -0.00002 -0.00002 -3.13834 D7 3.10384 0.00070 0.00005 -0.00004 0.00000 3.10384 D8 0.02546 -0.00070 -0.00002 -0.00004 -0.00007 0.02540 D9 -0.04439 0.00070 0.00005 -0.00006 -0.00001 -0.04440 D10 -3.12277 -0.00071 -0.00002 -0.00006 -0.00008 -3.12285 D11 -2.89026 -0.00279 -0.00000 0.00000 -0.00000 -2.89027 D12 0.18835 -0.00141 0.00006 -0.00003 0.00003 0.18838 D13 0.18958 -0.00141 0.00007 -0.00000 0.00007 0.18964 D14 -3.01500 -0.00003 0.00013 -0.00003 0.00010 -3.01490 D15 3.07208 0.00070 0.00005 -0.00001 0.00003 3.07211 D16 -0.06260 0.00070 0.00005 -0.00004 0.00002 -0.06259 D17 -0.00507 -0.00070 -0.00002 0.00002 0.00000 -0.00507 D18 -3.13975 -0.00070 -0.00001 -0.00001 -0.00002 -3.13977 D19 2.21668 0.00000 -0.00003 -0.00002 -0.00005 2.21664 D20 -1.96831 0.00000 -0.00002 -0.00002 -0.00004 -1.96835 D21 0.08163 -0.00000 -0.00003 -0.00006 -0.00009 0.08154 D22 -0.93153 0.00000 -0.00004 0.00001 -0.00003 -0.93156 D23 1.16666 0.00000 -0.00003 0.00001 -0.00002 1.16663 D24 -3.06659 -0.00000 -0.00004 -0.00003 -0.00007 -3.06666 D25 2.95782 -0.00000 0.00003 0.00009 0.00012 2.95794 D26 0.86695 0.00000 0.00003 0.00012 0.00014 0.86709 D27 -1.20682 -0.00000 0.00002 0.00011 0.00013 -1.20669 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.028422D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4559 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4294 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3016 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2595 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6017 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4192 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.022 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2022 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2443 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5525 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3048 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0702 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.5327 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6073 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3908 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.9062 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.4649 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0762 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4578 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6413 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4162 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9805 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0902 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5314 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.16 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4945 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.5814 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.0458 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.9128 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.4601 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.1853 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.8125 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.8371 -DE/DX = 0.0007 ! ! D8 D(1,2,3,13) 1.459 -DE/DX = -0.0007 ! ! D9 D(14,2,3,4) -2.5436 -DE/DX = 0.0007 ! ! D10 D(14,2,3,13) -178.9217 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) -165.5999 -DE/DX = -0.0028 ! ! D12 D(2,3,4,12) 10.7916 -DE/DX = -0.0014 ! ! D13 D(13,3,4,5) 10.8619 -DE/DX = -0.0014 ! ! D14 D(13,3,4,12) -172.7466 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.017 -DE/DX = 0.0007 ! ! D16 D(3,4,5,11) -3.587 -DE/DX = 0.0007 ! ! D17 D(12,4,5,6) -0.2904 -DE/DX = -0.0007 ! ! D18 D(12,4,5,11) -179.8944 -DE/DX = -0.0007 ! ! D19 D(4,5,6,7) 127.0066 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.7761 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.6769 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.3729 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.8444 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.7026 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4709 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6726 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02911697 RMS(Int)= 0.01083670 Iteration 2 RMS(Cart)= 0.00057474 RMS(Int)= 0.01083296 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.01083296 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083296 Iteration 1 RMS(Cart)= 0.01474627 RMS(Int)= 0.00547035 Iteration 2 RMS(Cart)= 0.00746239 RMS(Int)= 0.00611440 Iteration 3 RMS(Cart)= 0.00377022 RMS(Int)= 0.00684397 Iteration 4 RMS(Cart)= 0.00190306 RMS(Int)= 0.00728415 Iteration 5 RMS(Cart)= 0.00096011 RMS(Int)= 0.00752093 Iteration 6 RMS(Cart)= 0.00048426 RMS(Int)= 0.00764370 Iteration 7 RMS(Cart)= 0.00024422 RMS(Int)= 0.00770641 Iteration 8 RMS(Cart)= 0.00012315 RMS(Int)= 0.00773824 Iteration 9 RMS(Cart)= 0.00006210 RMS(Int)= 0.00775434 Iteration 10 RMS(Cart)= 0.00003132 RMS(Int)= 0.00776247 Iteration 11 RMS(Cart)= 0.00001579 RMS(Int)= 0.00776657 Iteration 12 RMS(Cart)= 0.00000796 RMS(Int)= 0.00776864 Iteration 13 RMS(Cart)= 0.00000401 RMS(Int)= 0.00776968 Iteration 14 RMS(Cart)= 0.00000202 RMS(Int)= 0.00777021 Iteration 15 RMS(Cart)= 0.00000102 RMS(Int)= 0.00777048 Iteration 16 RMS(Cart)= 0.00000051 RMS(Int)= 0.00777061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365330 -0.043520 -0.182211 2 6 0 0.385892 0.498678 1.215443 3 6 0 0.035033 -0.185778 2.316958 4 6 0 0.141440 0.334330 3.672601 5 6 0 0.198955 -0.426798 4.777196 6 6 0 0.432131 0.100769 6.158000 7 8 0 -0.608329 -0.379611 7.012467 8 1 0 -0.354916 -0.172520 7.925194 9 1 0 1.414679 -0.248091 6.523368 10 1 0 0.464378 1.202369 6.139725 11 1 0 0.078228 -1.507639 4.702840 12 1 0 0.297000 1.410398 3.770466 13 1 0 -0.242738 -1.236352 2.216556 14 1 0 0.708905 1.535520 1.326163 15 1 0 -0.300959 0.544583 -0.828893 16 1 0 1.362792 0.000802 -0.641588 17 1 0 0.027596 -1.085136 -0.205539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499279 0.000000 3 C 2.524912 1.343472 0.000000 4 C 3.879752 2.474751 1.455885 0.000000 5 C 4.976977 3.684771 2.477445 1.342667 0.000000 6 C 6.342204 4.958763 3.872130 2.513216 1.496435 7 O 7.268037 5.946877 4.743341 3.496651 2.377050 8 H 8.140357 6.783809 5.621792 4.311358 3.206450 9 H 6.790271 5.458034 4.427323 3.176039 2.135191 10 H 6.444294 4.974926 4.089600 2.635238 2.140355 11 H 5.107817 4.035084 2.727932 2.111454 1.090101 12 H 4.212149 2.714273 2.174647 1.091650 2.097239 13 H 2.747122 2.099461 1.091304 2.175938 2.721645 14 H 2.210566 1.091621 2.097295 2.696414 4.002546 15 H 1.099092 2.157123 3.246952 4.528065 5.711543 16 H 1.099055 2.156566 3.248192 4.496128 5.558829 17 H 1.095250 2.157785 2.678039 4.131322 5.028959 6 7 8 9 10 6 C 0.000000 7 O 1.429488 0.000000 8 H 1.953742 0.969627 0.000000 9 H 1.104807 2.085444 2.258825 0.000000 10 H 1.102223 2.101199 2.397803 1.775976 0.000000 11 H 2.197661 2.660485 3.514786 2.585901 3.091584 12 H 2.726482 3.812391 4.493594 3.402685 2.384257 13 H 4.216435 4.885532 5.808001 4.719356 4.673182 14 H 5.047946 6.143036 6.899009 5.539886 4.831269 15 H 7.039251 7.901616 8.783574 7.591277 7.041310 16 H 6.863710 7.912938 8.739011 7.169466 6.945295 17 H 6.485726 7.280232 8.190727 6.921188 6.759129 11 12 13 14 15 11 H 0.000000 12 H 3.071176 0.000000 13 H 2.521552 3.116287 0.000000 14 H 4.589174 2.481922 3.062956 0.000000 15 H 5.912314 4.718187 3.528438 2.577992 0.000000 16 H 5.699861 4.752799 3.503893 2.579723 1.760354 17 H 4.926790 4.702009 2.441821 3.110970 1.775529 16 17 16 H 0.000000 17 H 1.775429 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3982100 0.7773371 0.7624658 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6856378237 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.62D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.034364 0.001750 0.005165 Rot= 0.999985 -0.000452 -0.001522 -0.005260 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) = -309.830906895 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002750 0.000005657 -0.000077238 2 6 -0.003741293 0.001489929 -0.000074166 3 6 0.005211321 -0.002516118 -0.000495893 4 6 0.006088950 0.000270273 0.000376270 5 6 -0.004049742 0.000063905 0.000190541 6 6 -0.000064991 -0.000018361 0.000039971 7 8 0.000078720 0.000053235 -0.000005249 8 1 -0.000009262 0.000000701 -0.000014083 9 1 -0.000061085 -0.000004910 -0.000055306 10 1 -0.000008466 -0.000037636 0.000011711 11 1 -0.000344600 0.000033663 0.000079124 12 1 -0.001387591 0.000313090 -0.000199391 13 1 -0.001346296 0.000263298 0.000207000 14 1 -0.000338821 0.000115338 -0.000076535 15 1 0.000053059 -0.000073457 0.000034940 16 1 -0.000089980 0.000012031 0.000072691 17 1 0.000012827 0.000029360 -0.000014388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006088950 RMS 0.001455147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004771726 RMS 0.000854547 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 29 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00234 0.00295 0.01633 0.01753 Eigenvalues --- 0.01983 0.02822 0.03004 0.03196 0.06944 Eigenvalues --- 0.07020 0.07235 0.07632 0.11755 0.12436 Eigenvalues --- 0.13353 0.13993 0.14455 0.15663 0.16097 Eigenvalues --- 0.16289 0.17072 0.17361 0.17933 0.18957 Eigenvalues --- 0.20943 0.22285 0.24396 0.32502 0.33253 Eigenvalues --- 0.33589 0.33774 0.33851 0.34057 0.34255 Eigenvalues --- 0.34680 0.34774 0.35013 0.35935 0.36877 Eigenvalues --- 0.41059 0.53755 0.60910 0.626931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54203896D-04 EMin= 2.27097202D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01313096 RMS(Int)= 0.00015637 Iteration 2 RMS(Cart)= 0.00016498 RMS(Int)= 0.00004249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004249 Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000431 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83323 -0.00001 0.00000 0.00012 0.00012 2.83335 R2 2.07698 -0.00009 0.00000 -0.00027 -0.00027 2.07671 R3 2.07691 -0.00011 0.00000 -0.00047 -0.00047 2.07645 R4 2.06972 -0.00003 0.00000 -0.00006 -0.00006 2.06967 R5 2.53879 -0.00016 0.00000 -0.00103 -0.00103 2.53776 R6 2.06287 0.00000 0.00000 0.00003 0.00003 2.06290 R7 2.75122 0.00065 0.00000 0.00328 0.00328 2.75451 R8 2.06227 0.00007 0.00000 0.00012 0.00012 2.06239 R9 2.53727 -0.00004 0.00000 -0.00083 -0.00083 2.53644 R10 2.06292 0.00009 0.00000 0.00006 0.00006 2.06298 R11 2.82785 -0.00003 0.00000 0.00046 0.00046 2.82831 R12 2.05999 -0.00000 0.00000 0.00006 0.00006 2.06006 R13 2.70134 -0.00008 0.00000 -0.00138 -0.00138 2.69997 R14 2.08778 -0.00007 0.00000 -0.00018 -0.00018 2.08760 R15 2.08290 -0.00004 0.00000 0.00015 0.00015 2.08305 R16 1.83233 -0.00002 0.00000 -0.00008 -0.00008 1.83225 A1 1.94261 0.00005 0.00000 0.00031 0.00031 1.94292 A2 1.94187 -0.00006 0.00000 -0.00029 -0.00029 1.94158 A3 1.94767 0.00002 0.00000 -0.00023 -0.00023 1.94744 A4 1.85738 0.00000 0.00000 0.00026 0.00026 1.85764 A5 1.88537 -0.00003 0.00000 -0.00006 -0.00006 1.88531 A6 1.88526 0.00001 0.00000 0.00002 0.00002 1.88528 A7 2.18524 -0.00008 0.00000 -0.00031 -0.00032 2.18492 A8 2.02874 -0.00000 0.00000 0.00017 0.00017 2.02890 A9 2.06919 0.00008 0.00000 0.00013 0.00013 2.06932 A10 2.16803 0.00028 0.00000 0.00263 0.00250 2.17053 A11 2.07315 0.00048 0.00000 0.00344 0.00331 2.07647 A12 2.03553 -0.00046 0.00000 -0.00286 -0.00300 2.03253 A13 2.17324 0.00026 0.00000 0.00124 0.00110 2.17434 A14 2.03313 -0.00044 0.00000 -0.00108 -0.00123 2.03190 A15 2.07023 0.00049 0.00000 0.00319 0.00306 2.07329 A16 2.17237 -0.00003 0.00000 -0.00005 -0.00006 2.17231 A17 2.09578 0.00005 0.00000 0.00061 0.00061 2.09639 A18 2.01501 -0.00002 0.00000 -0.00053 -0.00054 2.01448 A19 1.89617 0.00008 0.00000 0.00024 0.00024 1.89641 A20 1.90965 -0.00006 0.00000 -0.00085 -0.00085 1.90880 A21 1.91943 -0.00000 0.00000 -0.00017 -0.00017 1.91925 A22 1.92146 -0.00000 0.00000 0.00040 0.00040 1.92185 A23 1.94665 -0.00004 0.00000 0.00067 0.00067 1.94731 A24 1.87031 0.00002 0.00000 -0.00031 -0.00031 1.87000 A25 1.87619 0.00001 0.00000 0.00060 0.00060 1.87679 D1 2.10447 -0.00006 0.00000 -0.00199 -0.00199 2.10248 D2 -1.03060 0.00006 0.00000 0.00118 0.00118 -1.02943 D3 -2.11035 -0.00006 0.00000 -0.00164 -0.00164 -2.11199 D4 1.03776 0.00006 0.00000 0.00153 0.00153 1.03929 D5 -0.00327 -0.00008 0.00000 -0.00198 -0.00198 -0.00524 D6 -3.13834 0.00005 0.00000 0.00119 0.00119 -3.13715 D7 3.07223 0.00132 0.00000 0.01088 0.01091 3.08314 D8 0.05699 -0.00156 0.00000 -0.02014 -0.02017 0.03682 D9 -0.07602 0.00119 0.00000 0.00764 0.00768 -0.06835 D10 -3.09126 -0.00169 0.00000 -0.02337 -0.02341 -3.11467 D11 -2.76460 -0.00477 0.00000 0.00000 0.00000 -2.76460 D12 0.25183 -0.00182 0.00000 0.03196 0.03195 0.28378 D13 0.25312 -0.00189 0.00000 0.03081 0.03078 0.28390 D14 -3.01364 0.00107 0.00000 0.06277 0.06273 -2.95090 D15 3.04050 0.00139 0.00000 0.01373 0.01376 3.05426 D16 -0.09420 0.00125 0.00000 0.00934 0.00937 -0.08483 D17 0.02653 -0.00156 0.00000 -0.01857 -0.01860 0.00793 D18 -3.10818 -0.00170 0.00000 -0.02296 -0.02299 -3.13116 D19 2.21662 -0.00007 0.00000 -0.00338 -0.00338 2.21325 D20 -1.96835 -0.00006 0.00000 -0.00326 -0.00326 -1.97160 D21 0.08154 -0.00008 0.00000 -0.00424 -0.00424 0.07730 D22 -0.93157 0.00006 0.00000 0.00083 0.00083 -0.93074 D23 1.16664 0.00007 0.00000 0.00095 0.00095 1.16759 D24 -3.06666 0.00006 0.00000 -0.00003 -0.00003 -3.06669 D25 2.95794 -0.00002 0.00000 0.00144 0.00144 2.95938 D26 0.86706 0.00001 0.00000 0.00210 0.00210 0.86916 D27 -1.20677 0.00001 0.00000 0.00180 0.00180 -1.20497 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.042636 0.001800 NO RMS Displacement 0.013135 0.001200 NO Predicted change in Energy=-7.806916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360658 -0.043962 -0.184389 2 6 0 0.396748 0.496299 1.213771 3 6 0 0.047399 -0.186147 2.316348 4 6 0 0.155278 0.333194 3.674034 5 6 0 0.213294 -0.427583 4.778307 6 6 0 0.431114 0.101933 6.161133 7 8 0 -0.611895 -0.386014 7.006945 8 1 0 -0.368516 -0.175898 7.921665 9 1 0 1.413421 -0.239627 6.533682 10 1 0 0.455854 1.203802 6.142669 11 1 0 0.100790 -1.509333 4.703768 12 1 0 0.280538 1.413191 3.772447 13 1 0 -0.260133 -1.228620 2.217559 14 1 0 0.727679 1.530795 1.323207 15 1 0 -0.306017 0.549899 -0.825138 16 1 0 1.354668 -0.007097 -0.651255 17 1 0 0.014536 -1.082826 -0.206007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499345 0.000000 3 C 2.524288 1.342927 0.000000 4 C 3.882248 2.477459 1.457623 0.000000 5 C 4.979682 3.686887 2.479326 1.342225 0.000000 6 C 6.347590 4.963174 3.874610 2.513013 1.496677 7 O 7.264856 5.946150 4.740919 3.494869 2.376866 8 H 8.139853 6.784786 5.620736 4.309978 3.206641 9 H 6.802872 5.465954 4.433371 3.176261 2.134706 10 H 6.449623 4.979768 4.091396 2.634855 2.140499 11 H 5.109689 4.036116 2.730101 2.111452 1.090135 12 H 4.217376 2.720481 2.175422 1.091681 2.098744 13 H 2.749209 2.101054 1.091369 2.175581 2.724560 14 H 2.210748 1.091638 2.096902 2.699681 4.004692 15 H 1.098948 2.157291 3.245859 4.527947 5.711722 16 H 1.098808 2.156232 3.247718 4.501383 5.564143 17 H 1.095220 2.157659 2.677197 4.132751 5.031127 6 7 8 9 10 6 C 0.000000 7 O 1.428761 0.000000 8 H 1.953476 0.969585 0.000000 9 H 1.104709 2.085021 2.259615 0.000000 10 H 1.102301 2.101089 2.397496 1.775756 0.000000 11 H 2.197545 2.659772 3.514706 2.585292 3.091537 12 H 2.729082 3.807302 4.490265 3.411692 2.385902 13 H 4.219002 4.875648 5.801448 4.733689 4.672880 14 H 5.053230 6.146014 6.903194 5.545600 4.838184 15 H 7.039320 7.893733 8.777087 7.598161 7.039771 16 H 6.875571 7.915742 8.746017 7.188938 6.959277 17 H 6.489812 7.273557 8.187081 6.934786 6.762330 11 12 13 14 15 11 H 0.000000 12 H 3.072590 0.000000 13 H 2.527905 3.112743 0.000000 14 H 4.589505 2.492497 3.064312 0.000000 15 H 5.913944 4.714564 3.524662 2.577997 0.000000 16 H 5.701332 4.768659 3.511380 2.580063 1.760215 17 H 4.929020 4.704142 2.443434 3.110961 1.775351 16 17 16 H 0.000000 17 H 1.775216 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3359900 0.7771905 0.7622134 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6505648295 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.62D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.010135 -0.000529 -0.001253 Rot= 1.000000 -0.000136 0.000222 -0.000217 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) = -309.830985852 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102262 -0.000027803 0.000016621 2 6 -0.003655320 0.001618468 -0.000183317 3 6 0.003499791 -0.002373778 0.000679406 4 6 0.004258374 0.000728914 -0.000669384 5 6 -0.004028043 0.000013896 0.000404451 6 6 0.000255055 0.000118521 -0.000261905 7 8 -0.000234129 -0.000070395 0.000140463 8 1 0.000029535 0.000006028 -0.000002311 9 1 0.000000484 -0.000000298 0.000015102 10 1 -0.000050281 -0.000055959 0.000018589 11 1 0.000011562 0.000017418 -0.000036294 12 1 -0.000054977 0.000057897 -0.000031722 13 1 -0.000025673 -0.000030493 -0.000036814 14 1 0.000035154 -0.000017655 -0.000025029 15 1 0.000016019 0.000006257 -0.000006875 16 1 0.000026268 0.000000913 -0.000006456 17 1 0.000018443 0.000008069 -0.000014526 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258374 RMS 0.001172589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004136750 RMS 0.000715146 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 29 out of 51 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= -7.90D-05 DEPred=-7.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.5202D+00 2.7351D-01 Trust test= 1.01D+00 RLast= 9.12D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00295 0.01569 0.01753 Eigenvalues --- 0.01971 0.02808 0.03046 0.03195 0.06945 Eigenvalues --- 0.07023 0.07235 0.07633 0.11756 0.12434 Eigenvalues --- 0.13442 0.14017 0.14459 0.15677 0.16102 Eigenvalues --- 0.16296 0.17075 0.17362 0.18064 0.18958 Eigenvalues --- 0.20936 0.22288 0.24394 0.32498 0.33257 Eigenvalues --- 0.33600 0.33796 0.33853 0.34077 0.34257 Eigenvalues --- 0.34687 0.34774 0.35008 0.35928 0.36942 Eigenvalues --- 0.41114 0.53755 0.60910 0.626941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09439472D-06 EMin= 2.27084419D-03 Quartic linear search produced a step of 0.02608. Iteration 1 RMS(Cart)= 0.00130533 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83335 0.00002 0.00000 0.00013 0.00013 2.83348 R2 2.07671 -0.00000 -0.00001 -0.00002 -0.00003 2.07668 R3 2.07645 0.00003 -0.00001 0.00011 0.00009 2.07654 R4 2.06967 -0.00001 -0.00000 -0.00004 -0.00004 2.06962 R5 2.53776 0.00003 -0.00003 0.00013 0.00010 2.53786 R6 2.06290 -0.00001 0.00000 -0.00006 -0.00006 2.06284 R7 2.75451 -0.00009 0.00009 -0.00020 -0.00011 2.75439 R8 2.06239 0.00004 0.00000 0.00006 0.00006 2.06245 R9 2.53644 0.00004 -0.00002 0.00006 0.00004 2.53648 R10 2.06298 0.00005 0.00000 0.00010 0.00010 2.06308 R11 2.82831 -0.00008 0.00001 -0.00026 -0.00024 2.82806 R12 2.06006 -0.00002 0.00000 -0.00008 -0.00008 2.05998 R13 2.69997 0.00025 -0.00004 0.00065 0.00062 2.70058 R14 2.08760 0.00001 -0.00000 0.00001 0.00001 2.08761 R15 2.08305 -0.00006 0.00000 -0.00017 -0.00017 2.08288 R16 1.83225 0.00001 -0.00000 0.00001 0.00001 1.83226 A1 1.94292 0.00001 0.00001 0.00003 0.00004 1.94296 A2 1.94158 -0.00002 -0.00001 -0.00009 -0.00010 1.94148 A3 1.94744 0.00003 -0.00001 0.00021 0.00020 1.94764 A4 1.85764 -0.00001 0.00001 -0.00013 -0.00013 1.85752 A5 1.88531 -0.00000 -0.00000 0.00009 0.00009 1.88540 A6 1.88528 -0.00001 0.00000 -0.00012 -0.00012 1.88515 A7 2.18492 -0.00003 -0.00001 -0.00005 -0.00006 2.18486 A8 2.02890 -0.00001 0.00000 -0.00011 -0.00010 2.02880 A9 2.06932 0.00004 0.00000 0.00016 0.00016 2.06949 A10 2.17053 -0.00015 0.00007 -0.00104 -0.00098 2.16955 A11 2.07647 0.00022 0.00009 0.00024 0.00032 2.07679 A12 2.03253 0.00009 -0.00008 0.00084 0.00076 2.03329 A13 2.17434 -0.00001 0.00003 -0.00037 -0.00034 2.17400 A14 2.03190 -0.00006 -0.00003 0.00001 -0.00002 2.03188 A15 2.07329 0.00023 0.00008 0.00043 0.00050 2.07379 A16 2.17231 -0.00004 -0.00000 -0.00014 -0.00015 2.17217 A17 2.09639 -0.00002 0.00002 -0.00020 -0.00018 2.09621 A18 2.01448 0.00006 -0.00001 0.00034 0.00033 2.01481 A19 1.89641 0.00001 0.00001 -0.00007 -0.00006 1.89635 A20 1.90880 0.00002 -0.00002 0.00030 0.00028 1.90908 A21 1.91925 0.00001 -0.00000 0.00004 0.00003 1.91928 A22 1.92185 -0.00000 0.00001 0.00001 0.00002 1.92187 A23 1.94731 -0.00004 0.00002 -0.00047 -0.00046 1.94686 A24 1.87000 0.00001 -0.00001 0.00021 0.00020 1.87020 A25 1.87679 -0.00005 0.00002 -0.00034 -0.00032 1.87647 D1 2.10248 0.00002 -0.00005 0.00048 0.00043 2.10290 D2 -1.02943 0.00001 0.00003 0.00013 0.00016 -1.02926 D3 -2.11199 0.00000 -0.00004 0.00027 0.00023 -2.11176 D4 1.03929 -0.00000 0.00004 -0.00007 -0.00003 1.03925 D5 -0.00524 -0.00001 -0.00005 0.00020 0.00015 -0.00510 D6 -3.13715 -0.00001 0.00003 -0.00015 -0.00012 -3.13727 D7 3.08314 0.00108 0.00028 0.00115 0.00144 3.08458 D8 0.03682 -0.00102 -0.00053 0.00068 0.00015 0.03697 D9 -0.06835 0.00109 0.00020 0.00151 0.00171 -0.06664 D10 -3.11467 -0.00102 -0.00061 0.00103 0.00042 -3.11425 D11 -2.76460 -0.00414 0.00000 0.00000 -0.00000 -2.76460 D12 0.28378 -0.00205 0.00083 0.00092 0.00175 0.28553 D13 0.28390 -0.00207 0.00080 0.00044 0.00124 0.28515 D14 -2.95090 0.00001 0.00164 0.00136 0.00300 -2.94791 D15 3.05426 0.00106 0.00036 0.00054 0.00090 3.05515 D16 -0.08483 0.00107 0.00024 0.00105 0.00130 -0.08353 D17 0.00793 -0.00105 -0.00049 -0.00038 -0.00087 0.00706 D18 -3.13116 -0.00105 -0.00060 0.00013 -0.00047 -3.13163 D19 2.21325 -0.00001 -0.00009 -0.00001 -0.00010 2.21315 D20 -1.97160 -0.00000 -0.00008 0.00014 0.00006 -1.97155 D21 0.07730 0.00003 -0.00011 0.00060 0.00049 0.07779 D22 -0.93074 -0.00002 0.00002 -0.00050 -0.00048 -0.93123 D23 1.16759 -0.00001 0.00002 -0.00035 -0.00033 1.16726 D24 -3.06669 0.00002 -0.00000 0.00010 0.00010 -3.06659 D25 2.95938 0.00001 0.00004 -0.00097 -0.00093 2.95845 D26 0.86916 -0.00002 0.00005 -0.00130 -0.00125 0.86792 D27 -1.20497 -0.00000 0.00005 -0.00127 -0.00122 -1.20619 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-6.114626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360080 -0.043612 -0.184296 2 6 0 0.397492 0.495689 1.214272 3 6 0 0.047924 -0.187206 2.316566 4 6 0 0.155962 0.332866 3.673895 5 6 0 0.214101 -0.427692 4.778340 6 6 0 0.430986 0.102378 6.160961 7 8 0 -0.612324 -0.386129 7.006631 8 1 0 -0.368837 -0.176198 7.921371 9 1 0 1.413387 -0.238133 6.534233 10 1 0 0.454415 1.204183 6.142266 11 1 0 0.102771 -1.509514 4.703704 12 1 0 0.279521 1.413166 3.771737 13 1 0 -0.260729 -1.229357 2.217524 14 1 0 0.729875 1.529641 1.324147 15 1 0 -0.305914 0.551643 -0.824434 16 1 0 1.354020 -0.007707 -0.651502 17 1 0 0.012685 -1.082013 -0.206670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499413 0.000000 3 C 2.524356 1.342979 0.000000 4 C 3.881886 2.476810 1.457562 0.000000 5 C 4.979617 3.686305 2.479069 1.342248 0.000000 6 C 6.347333 4.962413 3.874270 2.512820 1.496547 7 O 7.264456 5.945481 4.740486 3.494903 2.376970 8 H 8.139456 6.784089 5.620289 4.309944 3.206510 9 H 6.803377 5.465576 4.433486 3.176270 2.134802 10 H 6.449130 4.978988 4.091109 2.634601 2.140341 11 H 5.109562 4.035323 2.729457 2.111327 1.090094 12 H 4.216502 2.719615 2.175396 1.091736 2.099116 13 H 2.749570 2.101322 1.091401 2.176048 2.725052 14 H 2.210718 1.091608 2.097025 2.698696 4.003577 15 H 1.098932 2.157368 3.246071 4.527268 5.711444 16 H 1.098858 2.156262 3.247697 4.501154 5.564080 17 H 1.095198 2.157845 2.677432 4.132940 5.031802 6 7 8 9 10 6 C 0.000000 7 O 1.429088 0.000000 8 H 1.953551 0.969591 0.000000 9 H 1.104714 2.085322 2.259272 0.000000 10 H 1.102212 2.100988 2.397584 1.775821 0.000000 11 H 2.197617 2.660231 3.514758 2.585529 3.091482 12 H 2.729377 3.807544 4.490647 3.412305 2.386141 13 H 4.219322 4.875469 5.801267 4.734888 4.673023 14 H 5.051850 6.145103 6.902204 5.544115 4.836948 15 H 7.038509 7.892964 8.776264 7.598008 7.038381 16 H 6.875592 7.915599 8.745900 7.189674 6.959400 17 H 6.490338 7.273693 8.187253 6.936417 6.762455 11 12 13 14 15 11 H 0.000000 12 H 3.072761 0.000000 13 H 2.528183 3.112936 0.000000 14 H 4.588151 2.491401 3.064554 0.000000 15 H 5.914026 4.712721 3.525268 2.577933 0.000000 16 H 5.700814 4.768487 3.511575 2.579958 1.760159 17 H 4.929772 4.703705 2.444010 3.111028 1.775378 16 17 16 H 0.000000 17 H 1.775158 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3310854 0.7773025 0.7623097 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6534398171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.62D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000446 -0.000414 0.000008 Rot= 1.000000 0.000011 0.000014 -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) = -309.830986566 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008273 -0.000002180 0.000018310 2 6 -0.003679570 0.001464331 -0.000262163 3 6 0.003507761 -0.002180404 0.000550996 4 6 0.004149580 0.000616156 -0.000580385 5 6 -0.003970765 0.000093236 0.000350897 6 6 0.000103621 0.000055269 -0.000116155 7 8 -0.000083111 -0.000037597 0.000065502 8 1 0.000011205 0.000002105 0.000004352 9 1 -0.000020847 -0.000003138 0.000013443 10 1 -0.000015495 -0.000014670 0.000008290 11 1 0.000001397 -0.000003969 -0.000016542 12 1 -0.000006276 -0.000003300 -0.000014468 13 1 0.000000561 0.000005668 -0.000010907 14 1 0.000003815 0.000000543 -0.000010354 15 1 -0.000000411 0.000007259 -0.000000847 16 1 0.000004326 -0.000000675 -0.000000552 17 1 0.000002483 0.000001368 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149580 RMS 0.001146103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004115283 RMS 0.000709697 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 29 out of 51 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= -7.14D-07 DEPred=-6.11D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.51D-03 DXMaxT set to 9.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00234 0.00292 0.01569 0.01755 Eigenvalues --- 0.01973 0.02805 0.03015 0.03211 0.06784 Eigenvalues --- 0.07005 0.07229 0.07685 0.11749 0.11810 Eigenvalues --- 0.13336 0.14047 0.14385 0.15679 0.16094 Eigenvalues --- 0.16317 0.16905 0.17134 0.17779 0.19256 Eigenvalues --- 0.20811 0.22320 0.24417 0.32096 0.32931 Eigenvalues --- 0.33641 0.33808 0.33869 0.34149 0.34273 Eigenvalues --- 0.34742 0.34945 0.34991 0.35972 0.36933 Eigenvalues --- 0.39326 0.53757 0.60872 0.626731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.50062712D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26164 -0.26164 Iteration 1 RMS(Cart)= 0.00045368 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83348 -0.00002 0.00003 -0.00009 -0.00006 2.83342 R2 2.07668 0.00000 -0.00001 0.00001 0.00001 2.07669 R3 2.07654 0.00000 0.00002 0.00000 0.00003 2.07657 R4 2.06962 -0.00000 -0.00001 0.00000 -0.00001 2.06962 R5 2.53786 -0.00000 0.00003 -0.00002 0.00000 2.53787 R6 2.06284 0.00000 -0.00001 0.00002 0.00000 2.06284 R7 2.75439 -0.00000 -0.00003 0.00004 0.00001 2.75440 R8 2.06245 -0.00000 0.00002 -0.00003 -0.00002 2.06243 R9 2.53648 0.00003 0.00001 0.00004 0.00005 2.53653 R10 2.06308 -0.00001 0.00003 -0.00004 -0.00002 2.06307 R11 2.82806 -0.00002 -0.00006 -0.00005 -0.00012 2.82795 R12 2.05998 0.00000 -0.00002 0.00002 0.00000 2.05998 R13 2.70058 0.00011 0.00016 0.00022 0.00038 2.70096 R14 2.08761 -0.00001 0.00000 -0.00005 -0.00005 2.08756 R15 2.08288 -0.00002 -0.00004 -0.00003 -0.00007 2.08281 R16 1.83226 0.00001 0.00000 0.00001 0.00001 1.83228 A1 1.94296 -0.00001 0.00001 -0.00005 -0.00004 1.94292 A2 1.94148 -0.00000 -0.00002 0.00001 -0.00002 1.94147 A3 1.94764 0.00000 0.00005 -0.00000 0.00005 1.94770 A4 1.85752 0.00000 -0.00003 0.00001 -0.00002 1.85749 A5 1.88540 0.00000 0.00002 0.00003 0.00005 1.88545 A6 1.88515 -0.00000 -0.00003 0.00000 -0.00003 1.88513 A7 2.18486 -0.00001 -0.00002 0.00002 0.00001 2.18487 A8 2.02880 -0.00001 -0.00003 -0.00005 -0.00007 2.02873 A9 2.06949 0.00001 0.00004 0.00002 0.00007 2.06955 A10 2.16955 0.00002 -0.00026 0.00006 -0.00020 2.16935 A11 2.07679 0.00016 0.00008 -0.00006 0.00002 2.07681 A12 2.03329 -0.00002 0.00020 -0.00001 0.00019 2.03348 A13 2.17400 0.00007 -0.00009 0.00022 0.00013 2.17413 A14 2.03188 -0.00007 -0.00001 -0.00019 -0.00019 2.03169 A15 2.07379 0.00016 0.00013 -0.00004 0.00009 2.07388 A16 2.17217 -0.00001 -0.00004 -0.00003 -0.00007 2.17210 A17 2.09621 -0.00001 -0.00005 -0.00005 -0.00010 2.09611 A18 2.01481 0.00002 0.00009 0.00008 0.00016 2.01497 A19 1.89635 0.00002 -0.00002 0.00005 0.00003 1.89638 A20 1.90908 0.00001 0.00007 0.00009 0.00017 1.90925 A21 1.91928 0.00000 0.00001 0.00008 0.00008 1.91937 A22 1.92187 -0.00002 0.00001 -0.00023 -0.00023 1.92165 A23 1.94686 -0.00001 -0.00012 -0.00006 -0.00018 1.94668 A24 1.87020 0.00001 0.00005 0.00008 0.00013 1.87033 A25 1.87647 -0.00002 -0.00008 -0.00009 -0.00017 1.87629 D1 2.10290 0.00000 0.00011 0.00040 0.00051 2.10341 D2 -1.02926 0.00000 0.00004 0.00041 0.00045 -1.02881 D3 -2.11176 0.00000 0.00006 0.00039 0.00045 -2.11132 D4 1.03925 0.00000 -0.00001 0.00040 0.00039 1.03964 D5 -0.00510 0.00000 0.00004 0.00039 0.00043 -0.00467 D6 -3.13727 0.00000 -0.00003 0.00040 0.00037 -3.13689 D7 3.08458 0.00104 0.00038 -0.00019 0.00019 3.08477 D8 0.03697 -0.00103 0.00004 -0.00007 -0.00003 0.03694 D9 -0.06664 0.00104 0.00045 -0.00020 0.00025 -0.06639 D10 -3.11425 -0.00103 0.00011 -0.00008 0.00003 -3.11422 D11 -2.76460 -0.00412 -0.00000 0.00000 -0.00000 -2.76460 D12 0.28553 -0.00207 0.00046 -0.00010 0.00036 0.28589 D13 0.28515 -0.00208 0.00033 -0.00012 0.00020 0.28535 D14 -2.94791 -0.00004 0.00078 -0.00022 0.00056 -2.94734 D15 3.05515 0.00104 0.00023 -0.00003 0.00020 3.05535 D16 -0.08353 0.00104 0.00034 -0.00001 0.00033 -0.08320 D17 0.00706 -0.00103 -0.00023 0.00007 -0.00015 0.00690 D18 -3.13163 -0.00103 -0.00012 0.00010 -0.00002 -3.13165 D19 2.21315 0.00000 -0.00003 0.00034 0.00031 2.21346 D20 -1.97155 -0.00001 0.00002 0.00014 0.00015 -1.97139 D21 0.07779 0.00001 0.00013 0.00033 0.00046 0.07825 D22 -0.93123 0.00000 -0.00013 0.00031 0.00019 -0.93104 D23 1.16726 -0.00001 -0.00009 0.00011 0.00003 1.16729 D24 -3.06659 0.00001 0.00003 0.00031 0.00033 -3.06626 D25 2.95845 -0.00000 -0.00024 -0.00045 -0.00069 2.95776 D26 0.86792 -0.00001 -0.00033 -0.00045 -0.00078 0.86714 D27 -1.20619 0.00000 -0.00032 -0.00036 -0.00068 -1.20686 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-7.158784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4576 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4965 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4291 -DE/DX = 0.0001 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3232 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2389 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5918 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4278 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0256 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1832 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2417 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5729 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3058 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9912 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.4987 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.5608 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.4181 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.8194 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.456 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1039 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4399 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6527 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3823 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9667 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1153 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5467 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1545 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5137 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.4875 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.9725 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.9951 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.5448 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.292 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.7521 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.7335 -DE/DX = 0.001 ! ! D8 D(1,2,3,13) 2.118 -DE/DX = -0.001 ! ! D9 D(14,2,3,4) -3.818 -DE/DX = 0.001 ! ! D10 D(14,2,3,13) -178.4335 -DE/DX = -0.001 ! ! D11 D(2,3,4,5) -158.3999 -DE/DX = -0.0041 ! ! D12 D(2,3,4,12) 16.3598 -DE/DX = -0.0021 ! ! D13 D(13,3,4,5) 16.3377 -DE/DX = -0.0021 ! ! D14 D(13,3,4,12) -168.9025 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 175.0474 -DE/DX = 0.001 ! ! D16 D(3,4,5,11) -4.786 -DE/DX = 0.001 ! ! D17 D(12,4,5,6) 0.4043 -DE/DX = -0.001 ! ! D18 D(12,4,5,11) -179.4292 -DE/DX = -0.001 ! ! D19 D(4,5,6,7) 126.8043 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.9613 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.457 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.3553 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.8792 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.7026 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5067 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.7279 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02917025 RMS(Int)= 0.01083162 Iteration 2 RMS(Cart)= 0.00057346 RMS(Int)= 0.01082786 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.01082786 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01082786 Iteration 1 RMS(Cart)= 0.01477517 RMS(Int)= 0.00546129 Iteration 2 RMS(Cart)= 0.00747347 RMS(Int)= 0.00610385 Iteration 3 RMS(Cart)= 0.00377203 RMS(Int)= 0.00683117 Iteration 4 RMS(Cart)= 0.00190155 RMS(Int)= 0.00726935 Iteration 5 RMS(Cart)= 0.00095801 RMS(Int)= 0.00750470 Iteration 6 RMS(Cart)= 0.00048249 RMS(Int)= 0.00762654 Iteration 7 RMS(Cart)= 0.00024296 RMS(Int)= 0.00768868 Iteration 8 RMS(Cart)= 0.00012233 RMS(Int)= 0.00772017 Iteration 9 RMS(Cart)= 0.00006159 RMS(Int)= 0.00773607 Iteration 10 RMS(Cart)= 0.00003101 RMS(Int)= 0.00774409 Iteration 11 RMS(Cart)= 0.00001561 RMS(Int)= 0.00774813 Iteration 12 RMS(Cart)= 0.00000786 RMS(Int)= 0.00775016 Iteration 13 RMS(Cart)= 0.00000396 RMS(Int)= 0.00775119 Iteration 14 RMS(Cart)= 0.00000199 RMS(Int)= 0.00775170 Iteration 15 RMS(Cart)= 0.00000100 RMS(Int)= 0.00775196 Iteration 16 RMS(Cart)= 0.00000051 RMS(Int)= 0.00775209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394342 -0.054288 -0.172433 2 6 0 0.390776 0.494857 1.222819 3 6 0 -0.031708 -0.165562 2.313440 4 6 0 0.071876 0.348661 3.673347 5 6 0 0.190584 -0.418655 4.768407 6 6 0 0.441065 0.106577 6.147160 7 8 0 -0.557373 -0.418642 7.024939 8 1 0 -0.287223 -0.209402 7.932364 9 1 0 1.445417 -0.208328 6.482810 10 1 0 0.432071 1.208714 6.137468 11 1 0 0.107539 -1.502642 4.688069 12 1 0 0.198692 1.427914 3.778248 13 1 0 -0.344832 -1.205554 2.206144 14 1 0 0.756374 1.516770 1.340069 15 1 0 -0.220206 0.560151 -0.845332 16 1 0 1.408578 -0.059340 -0.595697 17 1 0 0.009445 -1.079227 -0.203077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499434 0.000000 3 C 2.524572 1.343167 0.000000 4 C 3.880254 2.475511 1.457567 0.000000 5 C 4.958446 3.666848 2.477970 1.342394 0.000000 6 C 6.321812 4.939880 3.872336 2.512898 1.496518 7 O 7.269159 5.949626 4.747483 3.495408 2.377262 8 H 8.134883 6.780387 5.624902 4.310408 3.206666 9 H 6.739491 5.410567 4.423503 3.176465 2.134952 10 H 6.435172 4.966394 4.089855 2.634639 2.140321 11 H 5.079810 4.009760 2.728743 2.111458 1.090127 12 H 4.224107 2.727216 2.176675 1.091730 2.095304 13 H 2.743979 2.097485 1.091395 2.177594 2.733327 14 H 2.210644 1.091657 2.097323 2.697629 3.977373 15 H 1.099090 2.157502 3.246541 4.533045 5.713220 16 H 1.099023 2.156399 3.247889 4.491990 5.512371 17 H 1.095256 2.157853 2.677561 4.131516 5.018448 6 7 8 9 10 6 C 0.000000 7 O 1.429416 0.000000 8 H 1.953766 0.969631 0.000000 9 H 1.104785 2.085499 2.259037 0.000000 10 H 1.102216 2.101165 2.397935 1.775989 0.000000 11 H 2.197673 2.660474 3.514791 2.585780 3.091525 12 H 2.723310 3.810827 4.491503 3.397980 2.380847 13 H 4.227402 4.887247 5.812507 4.742291 4.678416 14 H 5.019580 6.147316 6.893992 5.467955 4.818206 15 H 7.038320 7.938065 8.811621 7.554239 7.043124 16 H 6.813936 7.878334 8.696326 7.080170 6.920768 17 H 6.474406 7.280238 8.187185 6.893588 6.753946 11 12 13 14 15 11 H 0.000000 12 H 3.069893 0.000000 13 H 2.540247 3.114817 0.000000 14 H 4.554881 2.502723 3.061664 0.000000 15 H 5.914479 4.722921 3.527712 2.577752 0.000000 16 H 5.629743 4.775682 3.498366 2.580054 1.760405 17 H 4.910419 4.708770 2.438404 3.111012 1.775610 16 17 16 H 0.000000 17 H 1.775357 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3813260 0.7791572 0.7640340 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.7588792986 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.033792 0.001623 0.004190 Rot= 0.999984 -0.000435 -0.001518 -0.005402 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) = -309.829694040 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024923 0.000008751 -0.000094062 2 6 -0.004753558 0.002264807 -0.000252998 3 6 0.006155783 -0.003917123 -0.000375666 4 6 0.007519496 0.001115067 0.000285278 5 6 -0.005292753 -0.000196485 0.000363346 6 6 -0.000058889 -0.000000294 0.000028536 7 8 0.000061657 0.000050274 0.000007680 8 1 -0.000007233 0.000000680 -0.000012429 9 1 -0.000070263 -0.000011265 -0.000055307 10 1 -0.000010641 -0.000039406 0.000012861 11 1 -0.000326051 0.000008715 0.000096387 12 1 -0.001452002 0.000313117 -0.000235553 13 1 -0.001402237 0.000300568 0.000237721 14 1 -0.000309300 0.000133296 -0.000104051 15 1 0.000048881 -0.000077867 0.000035494 16 1 -0.000092093 0.000018949 0.000074549 17 1 0.000014124 0.000028216 -0.000011787 ------------------------------------------------------------------- Cartesian Forces: Max 0.007519496 RMS 0.001835864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006094199 RMS 0.001081329 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 30 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00234 0.00292 0.01575 0.01756 Eigenvalues --- 0.01970 0.02830 0.03015 0.03212 0.06784 Eigenvalues --- 0.07005 0.07229 0.07685 0.11749 0.11794 Eigenvalues --- 0.13264 0.14014 0.14370 0.15663 0.16086 Eigenvalues --- 0.16313 0.16902 0.17134 0.17775 0.19258 Eigenvalues --- 0.20809 0.22319 0.24420 0.32096 0.32929 Eigenvalues --- 0.33641 0.33808 0.33869 0.34149 0.34273 Eigenvalues --- 0.34741 0.34944 0.34991 0.35971 0.36922 Eigenvalues --- 0.39324 0.53757 0.60870 0.626711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76689327D-04 EMin= 2.26940731D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01568103 RMS(Int)= 0.00019286 Iteration 2 RMS(Cart)= 0.00021258 RMS(Int)= 0.00005126 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005126 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000516 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000550 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 0.00000 0.00000 -0.00007 -0.00007 2.83345 R2 2.07698 -0.00009 0.00000 -0.00025 -0.00025 2.07673 R3 2.07685 -0.00011 0.00000 -0.00031 -0.00031 2.07654 R4 2.06973 -0.00003 0.00000 -0.00010 -0.00010 2.06963 R5 2.53822 -0.00015 0.00000 -0.00108 -0.00108 2.53714 R6 2.06293 0.00001 0.00000 0.00005 0.00005 2.06298 R7 2.75440 0.00092 0.00000 0.00410 0.00410 2.75851 R8 2.06244 0.00009 0.00000 0.00013 0.00013 2.06257 R9 2.53676 -0.00004 0.00000 -0.00062 -0.00062 2.53614 R10 2.06307 0.00012 0.00000 0.00009 0.00009 2.06316 R11 2.82801 -0.00003 0.00000 -0.00017 -0.00017 2.82784 R12 2.06004 0.00001 0.00000 0.00009 0.00009 2.06013 R13 2.70120 -0.00006 0.00000 0.00075 0.00075 2.70196 R14 2.08774 -0.00008 0.00000 -0.00044 -0.00044 2.08730 R15 2.08289 -0.00004 0.00000 -0.00027 -0.00027 2.08262 R16 1.83234 -0.00001 0.00000 0.00000 0.00000 1.83234 A1 1.94295 0.00005 0.00000 0.00008 0.00008 1.94303 A2 1.94147 -0.00007 0.00000 -0.00041 -0.00041 1.94107 A3 1.94757 0.00002 0.00000 0.00007 0.00007 1.94764 A4 1.85750 0.00001 0.00000 0.00015 0.00015 1.85765 A5 1.88549 -0.00003 0.00000 0.00024 0.00024 1.88573 A6 1.88518 0.00001 0.00000 -0.00012 -0.00012 1.88506 A7 2.18491 -0.00010 0.00000 -0.00039 -0.00039 2.18452 A8 2.02860 -0.00001 0.00000 -0.00032 -0.00032 2.02829 A9 2.06963 0.00011 0.00000 0.00069 0.00069 2.07032 A10 2.16730 0.00039 0.00000 0.00189 0.00174 2.16904 A11 2.07025 0.00067 0.00000 0.00426 0.00411 2.07436 A12 2.03565 -0.00060 0.00000 -0.00184 -0.00200 2.03365 A13 2.17210 0.00039 0.00000 0.00245 0.00228 2.17438 A14 2.03383 -0.00059 0.00000 -0.00218 -0.00236 2.03148 A15 2.06737 0.00067 0.00000 0.00427 0.00410 2.07147 A16 2.17213 -0.00005 0.00000 -0.00058 -0.00058 2.17155 A17 2.09616 0.00007 0.00000 0.00025 0.00025 2.09641 A18 2.01489 -0.00002 0.00000 0.00034 0.00033 2.01522 A19 1.89641 0.00009 0.00000 0.00039 0.00039 1.89679 A20 1.90925 -0.00007 0.00000 0.00005 0.00005 1.90930 A21 1.91928 -0.00000 0.00000 0.00029 0.00029 1.91957 A22 1.92165 -0.00001 0.00000 -0.00078 -0.00078 1.92086 A23 1.94670 -0.00004 0.00000 -0.00039 -0.00039 1.94631 A24 1.87036 0.00002 0.00000 0.00044 0.00044 1.87081 A25 1.87632 0.00000 0.00000 -0.00043 -0.00043 1.87589 D1 2.10339 -0.00006 0.00000 0.00006 0.00006 2.10345 D2 -1.02883 0.00007 0.00000 0.00292 0.00292 -1.02591 D3 -2.11131 -0.00007 0.00000 0.00003 0.00004 -2.11127 D4 1.03965 0.00006 0.00000 0.00290 0.00290 1.04254 D5 -0.00467 -0.00008 0.00000 -0.00035 -0.00035 -0.00502 D6 -3.13689 0.00005 0.00000 0.00251 0.00251 -3.13438 D7 3.05327 0.00168 0.00000 0.01348 0.01352 3.06680 D8 0.06841 -0.00187 0.00000 -0.01997 -0.02001 0.04840 D9 -0.09789 0.00154 0.00000 0.01055 0.01059 -0.08729 D10 -3.08275 -0.00200 0.00000 -0.02290 -0.02294 -3.10569 D11 -2.63894 -0.00609 0.00000 0.00000 0.00000 -2.63894 D12 0.34925 -0.00244 0.00000 0.03542 0.03539 0.38464 D13 0.34876 -0.00251 0.00000 0.03334 0.03332 0.38208 D14 -2.94623 0.00114 0.00000 0.06876 0.06871 -2.87752 D15 3.02385 0.00174 0.00000 0.01606 0.01611 3.03996 D16 -0.11471 0.00160 0.00000 0.01245 0.01249 -0.10221 D17 0.03838 -0.00188 0.00000 -0.01946 -0.01950 0.01888 D18 -3.10018 -0.00202 0.00000 -0.02307 -0.02312 -3.12329 D19 2.21345 -0.00007 0.00000 -0.00216 -0.00216 2.21129 D20 -1.97139 -0.00007 0.00000 -0.00285 -0.00285 -1.97424 D21 0.07825 -0.00008 0.00000 -0.00211 -0.00211 0.07613 D22 -0.93105 0.00006 0.00000 0.00130 0.00130 -0.92975 D23 1.16730 0.00007 0.00000 0.00061 0.00061 1.16791 D24 -3.06625 0.00006 0.00000 0.00135 0.00135 -3.06491 D25 2.95775 -0.00002 0.00000 -0.00244 -0.00244 2.95531 D26 0.86711 0.00001 0.00000 -0.00227 -0.00227 0.86484 D27 -1.20695 0.00001 0.00000 -0.00207 -0.00207 -1.20901 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.051302 0.001800 NO RMS Displacement 0.015674 0.001200 NO Predicted change in Energy=-8.974665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388422 -0.053903 -0.175791 2 6 0 0.403235 0.490836 1.221073 3 6 0 -0.017856 -0.168045 2.312457 4 6 0 0.087577 0.345804 3.674691 5 6 0 0.206771 -0.419760 4.770522 6 6 0 0.439143 0.109377 6.150855 7 8 0 -0.561605 -0.425502 7.020785 8 1 0 -0.300146 -0.214101 7.930254 9 1 0 1.443213 -0.194997 6.496150 10 1 0 0.418507 1.211207 6.140261 11 1 0 0.134687 -1.504594 4.690383 12 1 0 0.180875 1.428562 3.779140 13 1 0 -0.362990 -1.197958 2.205441 14 1 0 0.779520 1.508969 1.337626 15 1 0 -0.224233 0.569871 -0.841575 16 1 0 1.398929 -0.069625 -0.607206 17 1 0 -0.008633 -1.074138 -0.206319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499396 0.000000 3 C 2.523780 1.342595 0.000000 4 C 3.882845 2.478087 1.459739 0.000000 5 C 4.963151 3.669656 2.481109 1.342066 0.000000 6 C 6.328956 4.944649 3.875450 2.512148 1.496430 7 O 7.268517 5.950399 4.746610 3.494667 2.377839 8 H 8.136815 6.782683 5.625074 4.309714 3.206737 9 H 6.756278 5.420181 4.431562 3.176610 2.134737 10 H 6.441577 4.971677 4.092045 2.633908 2.140343 11 H 5.084145 4.011231 2.732062 2.111356 1.090176 12 H 4.228742 2.733584 2.177110 1.091777 2.097570 13 H 2.746588 2.099549 1.091463 2.178281 2.740413 14 H 2.210420 1.091682 2.097255 2.700668 3.979047 15 H 1.098958 2.157424 3.245771 4.532559 5.714960 16 H 1.098858 2.155951 3.246751 4.497429 5.519401 17 H 1.095200 2.157829 2.676811 4.133730 5.024296 6 7 8 9 10 6 C 0.000000 7 O 1.429815 0.000000 8 H 1.953828 0.969631 0.000000 9 H 1.104550 2.085107 2.257503 0.000000 10 H 1.102074 2.101133 2.398341 1.775976 0.000000 11 H 2.197857 2.660834 3.514430 2.586132 3.091646 12 H 2.726166 3.807504 4.490152 3.407578 2.382982 13 H 4.233065 4.880950 5.809080 4.762194 4.679489 14 H 5.024131 6.151349 6.899086 5.473058 4.825380 15 H 7.038906 7.932295 8.807120 7.563572 7.040629 16 H 6.828222 7.883945 8.706086 7.104600 6.937583 17 H 6.481888 7.277193 8.187090 6.914032 6.759017 11 12 13 14 15 11 H 0.000000 12 H 3.071790 0.000000 13 H 2.552772 3.109811 0.000000 14 H 4.553938 2.515121 3.063639 0.000000 15 H 5.919019 4.717253 3.525447 2.576498 0.000000 16 H 5.632218 4.792520 3.505491 2.580309 1.760267 17 H 4.917674 4.709915 2.440795 3.110850 1.775613 16 17 16 H 0.000000 17 H 1.775101 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3497871 0.7786024 0.7633207 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6822027350 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.011020 -0.001671 -0.000953 Rot= 1.000000 -0.000101 0.000239 -0.000186 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) = -309.829786684 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027125 -0.000013213 -0.000096411 2 6 -0.004612726 0.002268873 -0.000367394 3 6 0.004452458 -0.003523352 0.000887029 4 6 0.005494120 0.001383731 -0.000740831 5 6 -0.005186344 -0.000144117 0.000188794 6 6 -0.000189128 -0.000141503 0.000287443 7 8 0.000146992 0.000101654 -0.000161162 8 1 -0.000024485 -0.000006652 -0.000019143 9 1 0.000060259 0.000018372 -0.000051136 10 1 0.000016229 0.000026478 -0.000024818 11 1 0.000013452 0.000028098 0.000030846 12 1 -0.000067450 0.000057074 0.000023285 13 1 -0.000078377 -0.000009210 0.000028222 14 1 0.000008495 -0.000022626 0.000024630 15 1 0.000008706 -0.000030483 -0.000007726 16 1 -0.000012456 0.000003940 0.000002608 17 1 -0.000002618 0.000002938 -0.000004236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494120 RMS 0.001530245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005354507 RMS 0.000924087 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 30 out of 51 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= -9.26D-05 DEPred=-8.97D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-02 DXNew= 1.5202D+00 2.9652D-01 Trust test= 1.03D+00 RLast= 9.88D-02 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00234 0.00293 0.01499 0.01751 Eigenvalues --- 0.01955 0.02815 0.03040 0.03212 0.06783 Eigenvalues --- 0.07005 0.07231 0.07685 0.11754 0.11851 Eigenvalues --- 0.13323 0.14035 0.14384 0.15675 0.16093 Eigenvalues --- 0.16316 0.16893 0.17130 0.17784 0.19324 Eigenvalues --- 0.20813 0.22322 0.24428 0.32100 0.32921 Eigenvalues --- 0.33641 0.33811 0.33870 0.34155 0.34275 Eigenvalues --- 0.34741 0.34960 0.34988 0.35952 0.36882 Eigenvalues --- 0.39368 0.53757 0.60908 0.626771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00853780D-06 EMin= 2.26936686D-03 Quartic linear search produced a step of 0.05387. Iteration 1 RMS(Cart)= 0.00182746 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83345 0.00011 -0.00000 0.00040 0.00040 2.83385 R2 2.07673 -0.00002 -0.00001 -0.00003 -0.00005 2.07668 R3 2.07654 -0.00001 -0.00002 -0.00005 -0.00007 2.07647 R4 2.06963 -0.00000 -0.00001 -0.00000 -0.00001 2.06962 R5 2.53714 -0.00001 -0.00006 0.00001 -0.00005 2.53709 R6 2.06298 -0.00002 0.00000 -0.00007 -0.00006 2.06292 R7 2.75851 0.00005 0.00022 0.00010 0.00032 2.75883 R8 2.06257 0.00003 0.00001 0.00004 0.00005 2.06262 R9 2.53614 -0.00019 -0.00003 -0.00031 -0.00034 2.53580 R10 2.06316 0.00005 0.00000 0.00011 0.00011 2.06327 R11 2.82784 0.00003 -0.00001 0.00024 0.00023 2.82807 R12 2.06013 -0.00003 0.00000 -0.00007 -0.00007 2.06007 R13 2.70196 -0.00023 0.00004 -0.00084 -0.00080 2.70116 R14 2.08730 0.00003 -0.00002 0.00013 0.00010 2.08740 R15 2.08262 0.00003 -0.00001 0.00014 0.00013 2.08275 R16 1.83234 -0.00003 0.00000 -0.00004 -0.00004 1.83229 A1 1.94303 0.00004 0.00000 0.00015 0.00015 1.94318 A2 1.94107 -0.00000 -0.00002 0.00011 0.00009 1.94116 A3 1.94764 -0.00000 0.00000 -0.00017 -0.00016 1.94748 A4 1.85765 -0.00001 0.00001 -0.00000 0.00001 1.85765 A5 1.88573 -0.00002 0.00001 -0.00015 -0.00014 1.88559 A6 1.88506 0.00000 -0.00001 0.00006 0.00005 1.88512 A7 2.18452 -0.00002 -0.00002 -0.00015 -0.00018 2.18434 A8 2.02829 0.00003 -0.00002 0.00024 0.00022 2.02851 A9 2.07032 -0.00002 0.00004 -0.00008 -0.00005 2.07027 A10 2.16904 0.00007 0.00009 0.00003 0.00011 2.16915 A11 2.07436 0.00031 0.00022 0.00015 0.00036 2.07472 A12 2.03365 -0.00011 -0.00011 -0.00009 -0.00021 2.03344 A13 2.17438 -0.00006 0.00012 -0.00079 -0.00068 2.17370 A14 2.03148 0.00001 -0.00013 0.00067 0.00053 2.03201 A15 2.07147 0.00032 0.00022 0.00013 0.00034 2.07182 A16 2.17155 0.00000 -0.00003 0.00014 0.00011 2.17165 A17 2.09641 0.00003 0.00001 0.00011 0.00012 2.09653 A18 2.01522 -0.00003 0.00002 -0.00025 -0.00023 2.01500 A19 1.89679 -0.00006 0.00002 -0.00024 -0.00022 1.89657 A20 1.90930 -0.00003 0.00000 -0.00029 -0.00029 1.90901 A21 1.91957 -0.00001 0.00002 -0.00033 -0.00031 1.91926 A22 1.92086 0.00009 -0.00004 0.00083 0.00078 1.92164 A23 1.94631 0.00003 -0.00002 0.00025 0.00023 1.94654 A24 1.87081 -0.00001 0.00002 -0.00022 -0.00020 1.87061 A25 1.87589 0.00003 -0.00002 0.00038 0.00035 1.87624 D1 2.10345 -0.00001 0.00000 -0.00120 -0.00119 2.10226 D2 -1.02591 -0.00000 0.00016 -0.00134 -0.00119 -1.02710 D3 -2.11127 -0.00000 0.00000 -0.00103 -0.00103 -2.11230 D4 1.04254 0.00000 0.00016 -0.00117 -0.00102 1.04153 D5 -0.00502 -0.00001 -0.00002 -0.00099 -0.00101 -0.00602 D6 -3.13438 -0.00000 0.00014 -0.00114 -0.00100 -3.13538 D7 3.06680 0.00138 0.00073 0.00133 0.00206 3.06885 D8 0.04840 -0.00134 -0.00108 0.00046 -0.00062 0.04778 D9 -0.08729 0.00138 0.00057 0.00148 0.00205 -0.08524 D10 -3.10569 -0.00135 -0.00124 0.00061 -0.00062 -3.10632 D11 -2.63894 -0.00535 0.00000 0.00000 -0.00000 -2.63894 D12 0.38464 -0.00267 0.00191 0.00010 0.00200 0.38665 D13 0.38208 -0.00266 0.00179 0.00086 0.00265 0.38473 D14 -2.87752 0.00002 0.00370 0.00096 0.00465 -2.87287 D15 3.03996 0.00136 0.00087 0.00054 0.00141 3.04136 D16 -0.10221 0.00136 0.00067 0.00063 0.00131 -0.10091 D17 0.01888 -0.00136 -0.00105 0.00041 -0.00065 0.01823 D18 -3.12329 -0.00136 -0.00125 0.00050 -0.00075 -3.12404 D19 2.21129 -0.00003 -0.00012 -0.00121 -0.00133 2.20996 D20 -1.97424 0.00002 -0.00015 -0.00053 -0.00068 -1.97492 D21 0.07613 -0.00001 -0.00011 -0.00116 -0.00127 0.07486 D22 -0.92975 -0.00003 0.00007 -0.00130 -0.00123 -0.93098 D23 1.16791 0.00003 0.00003 -0.00062 -0.00058 1.16732 D24 -3.06491 -0.00001 0.00007 -0.00125 -0.00118 -3.06608 D25 2.95531 0.00001 -0.00013 0.00168 0.00155 2.95686 D26 0.86484 0.00003 -0.00012 0.00169 0.00157 0.86641 D27 -1.20901 -0.00003 -0.00011 0.00127 0.00116 -1.20785 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006321 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy=-7.798668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387446 -0.054068 -0.175984 2 6 0 0.404542 0.490609 1.221103 3 6 0 -0.016218 -0.167993 2.312751 4 6 0 0.089024 0.346365 3.674988 5 6 0 0.208499 -0.419472 4.770377 6 6 0 0.439026 0.109209 6.151328 7 8 0 -0.562501 -0.426285 7.019286 8 1 0 -0.303417 -0.214226 7.929256 9 1 0 1.443102 -0.194646 6.497236 10 1 0 0.418004 1.211101 6.140826 11 1 0 0.138032 -1.504342 4.689781 12 1 0 0.179957 1.429350 3.779789 13 1 0 -0.363405 -1.197286 2.206140 14 1 0 0.782219 1.508202 1.337553 15 1 0 -0.226085 0.569765 -0.840865 16 1 0 1.397229 -0.070129 -0.608985 17 1 0 -0.010038 -1.074150 -0.205839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499606 0.000000 3 C 2.523832 1.342568 0.000000 4 C 3.883219 2.478288 1.459908 0.000000 5 C 4.963067 3.669336 2.480659 1.341886 0.000000 6 C 6.329629 4.945075 3.875405 2.512171 1.496553 7 O 7.267246 5.949352 4.745168 3.493680 2.377410 8 H 8.136207 6.782132 5.624034 4.308952 3.206665 9 H 6.757666 5.420864 4.431732 3.176681 2.134674 10 H 6.442335 4.972219 4.092018 2.633696 2.140278 11 H 5.083422 4.010310 2.731281 2.111237 1.090140 12 H 4.229861 2.734693 2.177657 1.091837 2.097670 13 H 2.746860 2.099769 1.091489 2.178317 2.739961 14 H 2.210730 1.091648 2.097174 2.700738 3.978613 15 H 1.098933 2.157700 3.245554 4.532343 5.714323 16 H 1.098822 2.156172 3.247145 4.498588 5.520204 17 H 1.095196 2.157895 2.676650 4.133823 5.023852 6 7 8 9 10 6 C 0.000000 7 O 1.429392 0.000000 8 H 1.953678 0.969608 0.000000 9 H 1.104604 2.085339 2.258626 0.000000 10 H 1.102142 2.100979 2.398017 1.775944 0.000000 11 H 2.197786 2.660742 3.514751 2.585615 3.091528 12 H 2.726552 3.806438 4.489217 3.408433 2.383022 13 H 4.232651 4.878572 5.807243 4.762590 4.678962 14 H 5.024678 6.150821 6.898979 5.473462 4.826215 15 H 7.038838 7.930149 8.805433 7.564274 7.040609 16 H 6.830237 7.884029 8.707153 7.107460 6.939768 17 H 6.481941 7.275121 8.185677 6.914938 6.759123 11 12 13 14 15 11 H 0.000000 12 H 3.071871 0.000000 13 H 2.552293 3.109796 0.000000 14 H 4.552782 2.516635 3.063749 0.000000 15 H 5.917985 4.717436 3.524991 2.577372 0.000000 16 H 5.632004 4.794948 3.506457 2.580383 1.760222 17 H 4.916715 4.710503 2.440834 3.110992 1.775498 16 17 16 H 0.000000 17 H 1.775102 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3390569 0.7787418 0.7634409 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.6919028248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.70D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001151 0.000223 -0.000253 Rot= 1.000000 -0.000025 0.000036 0.000018 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) = -309.829787527 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006949 0.000003256 0.000006824 2 6 -0.004605050 0.002176237 -0.000461056 3 6 0.004326173 -0.003391960 0.000908989 4 6 0.005409592 0.001390325 -0.000910502 5 6 -0.005118695 -0.000170528 0.000413161 6 6 -0.000050178 -0.000017194 0.000051208 7 8 0.000033179 0.000015139 -0.000026390 8 1 -0.000006019 -0.000001530 -0.000000474 9 1 0.000015045 0.000001116 -0.000003787 10 1 0.000009106 0.000002694 -0.000003832 11 1 0.000002693 0.000004289 0.000009790 12 1 -0.000010073 -0.000002127 -0.000001663 13 1 -0.000006395 -0.000004304 0.000013945 14 1 0.000000109 -0.000000621 0.000005808 15 1 0.000001105 -0.000002957 0.000001706 16 1 0.000005023 0.000000520 -0.000000485 17 1 0.000001336 -0.000002355 -0.000003245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005409592 RMS 0.001505790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005310243 RMS 0.000915085 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 30 out of 51 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= -8.42D-07 DEPred=-7.80D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.38D-03 DXMaxT set to 9.04D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01515 0.01756 Eigenvalues --- 0.01965 0.02828 0.03050 0.03225 0.06720 Eigenvalues --- 0.07005 0.07233 0.07697 0.11570 0.11778 Eigenvalues --- 0.13172 0.14007 0.14383 0.15674 0.16090 Eigenvalues --- 0.16311 0.16791 0.17109 0.17787 0.18664 Eigenvalues --- 0.20818 0.22299 0.24402 0.31900 0.32966 Eigenvalues --- 0.33630 0.33812 0.33867 0.34181 0.34302 Eigenvalues --- 0.34743 0.34956 0.35059 0.35890 0.36894 Eigenvalues --- 0.38906 0.53754 0.61126 0.626251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.51791483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11469 -0.11469 Iteration 1 RMS(Cart)= 0.00019276 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83385 -0.00000 0.00005 -0.00004 0.00000 2.83385 R2 2.07668 -0.00000 -0.00001 -0.00000 -0.00001 2.07668 R3 2.07647 0.00000 -0.00001 0.00001 0.00001 2.07648 R4 2.06962 0.00000 -0.00000 0.00001 0.00000 2.06962 R5 2.53709 -0.00001 -0.00001 -0.00002 -0.00003 2.53706 R6 2.06292 0.00000 -0.00001 0.00000 -0.00000 2.06291 R7 2.75883 0.00001 0.00004 0.00005 0.00009 2.75892 R8 2.06262 0.00000 0.00001 -0.00000 0.00001 2.06262 R9 2.53580 -0.00000 -0.00004 0.00002 -0.00002 2.53578 R10 2.06327 -0.00000 0.00001 -0.00003 -0.00002 2.06326 R11 2.82807 0.00002 0.00003 0.00005 0.00008 2.82815 R12 2.06007 -0.00001 -0.00001 -0.00001 -0.00002 2.06005 R13 2.70116 -0.00004 -0.00009 -0.00007 -0.00016 2.70100 R14 2.08740 0.00001 0.00001 0.00003 0.00004 2.08744 R15 2.08275 0.00000 0.00001 0.00000 0.00002 2.08277 R16 1.83229 -0.00000 -0.00001 -0.00000 -0.00001 1.83229 A1 1.94318 0.00000 0.00002 -0.00000 0.00001 1.94320 A2 1.94116 -0.00000 0.00001 -0.00003 -0.00002 1.94114 A3 1.94748 0.00001 -0.00002 0.00003 0.00001 1.94749 A4 1.85765 0.00000 0.00000 0.00001 0.00001 1.85767 A5 1.88559 -0.00000 -0.00002 0.00000 -0.00001 1.88558 A6 1.88512 -0.00000 0.00001 -0.00001 -0.00000 1.88512 A7 2.18434 0.00000 -0.00002 0.00003 0.00001 2.18435 A8 2.02851 0.00000 0.00003 0.00002 0.00004 2.02855 A9 2.07027 -0.00001 -0.00001 -0.00004 -0.00005 2.07023 A10 2.16915 0.00007 0.00001 -0.00007 -0.00005 2.16909 A11 2.07472 0.00028 0.00004 0.00011 0.00015 2.07488 A12 2.03344 -0.00009 -0.00002 -0.00007 -0.00010 2.03335 A13 2.17370 0.00005 -0.00008 -0.00009 -0.00017 2.17353 A14 2.03201 -0.00006 0.00006 0.00002 0.00008 2.03209 A15 2.07182 0.00027 0.00004 0.00007 0.00011 2.07193 A16 2.17165 0.00001 0.00001 0.00003 0.00004 2.17170 A17 2.09653 0.00001 0.00001 0.00004 0.00005 2.09659 A18 2.01500 -0.00001 -0.00003 -0.00007 -0.00010 2.01490 A19 1.89657 -0.00001 -0.00003 -0.00000 -0.00003 1.89654 A20 1.90901 -0.00000 -0.00003 -0.00004 -0.00007 1.90894 A21 1.91926 -0.00000 -0.00004 -0.00000 -0.00004 1.91922 A22 1.92164 0.00001 0.00009 0.00001 0.00010 1.92174 A23 1.94654 0.00001 0.00003 0.00009 0.00011 1.94665 A24 1.87061 -0.00000 -0.00002 -0.00005 -0.00007 1.87053 A25 1.87624 0.00001 0.00004 0.00005 0.00009 1.87633 D1 2.10226 0.00000 -0.00014 -0.00010 -0.00024 2.10202 D2 -1.02710 -0.00000 -0.00014 -0.00014 -0.00028 -1.02738 D3 -2.11230 -0.00000 -0.00012 -0.00012 -0.00023 -2.11253 D4 1.04153 -0.00000 -0.00012 -0.00015 -0.00027 1.04126 D5 -0.00602 -0.00000 -0.00012 -0.00013 -0.00024 -0.00627 D6 -3.13538 -0.00000 -0.00011 -0.00016 -0.00028 -3.13566 D7 3.06885 0.00133 0.00024 -0.00026 -0.00002 3.06883 D8 0.04778 -0.00133 -0.00007 -0.00001 -0.00008 0.04770 D9 -0.08524 0.00133 0.00024 -0.00022 0.00002 -0.08523 D10 -3.10632 -0.00133 -0.00007 0.00003 -0.00004 -3.10636 D11 -2.63894 -0.00531 -0.00000 0.00000 -0.00000 -2.63894 D12 0.38665 -0.00267 0.00023 0.00006 0.00030 0.38694 D13 0.38473 -0.00268 0.00030 -0.00023 0.00007 0.38480 D14 -2.87287 -0.00005 0.00053 -0.00016 0.00037 -2.87250 D15 3.04136 0.00133 0.00016 -0.00000 0.00016 3.04153 D16 -0.10091 0.00133 0.00015 0.00002 0.00017 -0.10073 D17 0.01823 -0.00134 -0.00007 -0.00007 -0.00014 0.01809 D18 -3.12404 -0.00134 -0.00009 -0.00004 -0.00013 -3.12417 D19 2.20996 -0.00000 -0.00015 0.00004 -0.00011 2.20985 D20 -1.97492 0.00000 -0.00008 0.00002 -0.00006 -1.97497 D21 0.07486 -0.00001 -0.00015 -0.00006 -0.00021 0.07465 D22 -0.93098 -0.00000 -0.00014 0.00001 -0.00013 -0.93111 D23 1.16732 0.00000 -0.00007 -0.00000 -0.00007 1.16725 D24 -3.06608 -0.00001 -0.00014 -0.00009 -0.00022 -3.06631 D25 2.95686 0.00000 0.00018 0.00018 0.00035 2.95721 D26 0.86641 0.00000 0.00018 0.00022 0.00040 0.86681 D27 -1.20785 -0.00000 0.00013 0.00022 0.00036 -1.20750 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.989322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3426 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4599 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3419 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0918 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4966 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4294 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3363 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2201 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5822 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4358 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0363 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0092 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1535 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2251 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6179 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.283 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.8729 -DE/DX = 0.0003 ! ! A12 A(4,3,13) 116.5076 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.5438 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.4255 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.7063 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 124.4266 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1226 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4508 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6655 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3784 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9655 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1021 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5287 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1778 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5007 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.4506 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.8485 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.0259 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.6751 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.3451 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.6442 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.8323 -DE/DX = 0.0013 ! ! D8 D(1,2,3,13) 2.7375 -DE/DX = -0.0013 ! ! D9 D(14,2,3,4) -4.884 -DE/DX = 0.0013 ! ! D10 D(14,2,3,13) -177.9788 -DE/DX = -0.0013 ! ! D11 D(2,3,4,5) -151.1999 -DE/DX = -0.0053 ! ! D12 D(2,3,4,12) 22.1532 -DE/DX = -0.0027 ! ! D13 D(13,3,4,5) 22.0435 -DE/DX = -0.0027 ! ! D14 D(13,3,4,12) -164.6033 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 174.2574 -DE/DX = 0.0013 ! ! D16 D(3,4,5,11) -5.7814 -DE/DX = 0.0013 ! ! D17 D(12,4,5,6) 1.0445 -DE/DX = -0.0013 ! ! D18 D(12,4,5,11) -178.9943 -DE/DX = -0.0013 ! ! D19 D(4,5,6,7) 126.6216 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.1545 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.2891 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.3412 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.8827 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.6737 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4155 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6415 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.2049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02923349 RMS(Int)= 0.01082532 Iteration 2 RMS(Cart)= 0.00057064 RMS(Int)= 0.01082154 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.01082154 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01082154 Iteration 1 RMS(Cart)= 0.01480297 RMS(Int)= 0.00545062 Iteration 2 RMS(Cart)= 0.00748171 RMS(Int)= 0.00609153 Iteration 3 RMS(Cart)= 0.00377156 RMS(Int)= 0.00681626 Iteration 4 RMS(Cart)= 0.00189857 RMS(Int)= 0.00725216 Iteration 5 RMS(Cart)= 0.00095501 RMS(Int)= 0.00748588 Iteration 6 RMS(Cart)= 0.00048021 RMS(Int)= 0.00760667 Iteration 7 RMS(Cart)= 0.00024141 RMS(Int)= 0.00766818 Iteration 8 RMS(Cart)= 0.00012136 RMS(Int)= 0.00769929 Iteration 9 RMS(Cart)= 0.00006100 RMS(Int)= 0.00771497 Iteration 10 RMS(Cart)= 0.00003066 RMS(Int)= 0.00772287 Iteration 11 RMS(Cart)= 0.00001541 RMS(Int)= 0.00772684 Iteration 12 RMS(Cart)= 0.00000775 RMS(Int)= 0.00772884 Iteration 13 RMS(Cart)= 0.00000389 RMS(Int)= 0.00772984 Iteration 14 RMS(Cart)= 0.00000196 RMS(Int)= 0.00773035 Iteration 15 RMS(Cart)= 0.00000098 RMS(Int)= 0.00773060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420859 -0.065641 -0.160579 2 6 0 0.397801 0.489249 1.232451 3 6 0 -0.094347 -0.144480 2.309078 4 6 0 0.005928 0.361833 3.674754 5 6 0 0.185411 -0.409696 4.758027 6 6 0 0.448739 0.113443 6.135297 7 8 0 -0.506322 -0.458203 7.032159 8 1 0 -0.222109 -0.246444 7.934696 9 1 0 1.472648 -0.164346 6.443279 10 1 0 0.396031 1.214378 6.136031 11 1 0 0.143288 -1.495452 4.669597 12 1 0 0.100334 1.443566 3.788944 13 1 0 -0.445683 -1.171253 2.192175 14 1 0 0.808061 1.493022 1.358663 15 1 0 -0.139723 0.575141 -0.855654 16 1 0 1.447278 -0.122525 -0.549133 17 1 0 -0.012779 -1.070589 -0.201041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499655 0.000000 3 C 2.524056 1.342739 0.000000 4 C 3.881325 2.476821 1.459958 0.000000 5 C 4.936243 3.644571 2.479104 1.341996 0.000000 6 C 6.298484 4.917492 3.873166 2.512379 1.496625 7 O 7.262869 5.945732 4.751383 3.493856 2.377504 8 H 8.122782 6.770940 5.627993 4.309189 3.206860 9 H 6.687821 5.360524 4.421254 3.176927 2.134772 10 H 6.425446 4.956905 4.090541 2.633799 2.140296 11 H 5.044998 3.977158 2.730136 2.111419 1.090165 12 H 4.240186 2.744971 2.179402 1.091832 2.093069 13 H 2.740205 2.095186 1.091497 2.179987 2.749881 14 H 2.210758 1.091697 2.097389 2.699496 3.945086 15 H 1.099083 2.157891 3.245835 4.537765 5.708681 16 H 1.098975 2.156318 3.247532 4.489244 5.462666 17 H 1.095262 2.157908 2.676757 4.132065 5.006836 6 7 8 9 10 6 C 0.000000 7 O 1.429435 0.000000 8 H 1.953816 0.969635 0.000000 9 H 1.104722 2.085535 2.259041 0.000000 10 H 1.102196 2.101146 2.398186 1.776059 0.000000 11 H 2.197753 2.660748 3.514884 2.585535 3.091518 12 H 2.719555 3.808307 4.488581 3.393246 2.376716 13 H 4.242481 4.892603 5.820808 4.771346 4.685479 14 H 4.984835 6.141941 6.879768 5.389051 4.803192 15 H 7.030850 7.963655 8.829046 7.511392 7.041258 16 H 6.762718 7.836149 8.647402 6.992583 6.898104 17 H 6.462515 7.275836 8.180052 6.868388 6.748827 11 12 13 14 15 11 H 0.000000 12 H 3.068423 0.000000 13 H 2.567024 3.112087 0.000000 14 H 4.509455 2.531717 3.060225 0.000000 15 H 5.907271 4.731182 3.526013 2.577596 0.000000 16 H 5.551618 4.804770 3.492549 2.580364 1.760474 17 H 4.891623 4.717388 2.434137 3.111037 1.775686 16 17 16 H 0.000000 17 H 1.775320 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1793892 0.7818166 0.7668442 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8491330761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.79D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.033207 0.001994 0.003103 Rot= 0.999984 -0.000439 -0.001514 -0.005458 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) = -309.828196880 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062352 0.000024264 -0.000103199 2 6 -0.005544827 0.003086819 -0.000478775 3 6 0.006866581 -0.005505053 -0.000144742 4 6 0.008837632 0.002222528 0.000091848 5 6 -0.006364275 -0.000591006 0.000535173 6 6 -0.000116404 -0.000007717 0.000064555 7 8 0.000080684 0.000066463 -0.000004781 8 1 -0.000010632 -0.000000231 -0.000011349 9 1 -0.000060600 -0.000017489 -0.000061196 10 1 -0.000004952 -0.000038699 0.000012736 11 1 -0.000301381 -0.000010840 0.000116687 12 1 -0.001545000 0.000303934 -0.000255690 13 1 -0.001478862 0.000350977 0.000262139 14 1 -0.000273398 0.000146995 -0.000121992 15 1 0.000047690 -0.000085082 0.000035090 16 1 -0.000087696 0.000027261 0.000076576 17 1 0.000017793 0.000026875 -0.000013082 ------------------------------------------------------------------- Cartesian Forces: Max 0.008837632 RMS 0.002202450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007267911 RMS 0.001284097 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 31 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01522 0.01757 Eigenvalues --- 0.01963 0.02856 0.03050 0.03227 0.06720 Eigenvalues --- 0.07006 0.07233 0.07697 0.11567 0.11766 Eigenvalues --- 0.13079 0.13982 0.14363 0.15653 0.16084 Eigenvalues --- 0.16305 0.16790 0.17109 0.17782 0.18664 Eigenvalues --- 0.20815 0.22297 0.24405 0.31900 0.32964 Eigenvalues --- 0.33630 0.33812 0.33867 0.34181 0.34302 Eigenvalues --- 0.34742 0.34955 0.35059 0.35889 0.36883 Eigenvalues --- 0.38904 0.53754 0.61124 0.626231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.13130691D-04 EMin= 2.26998786D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01839022 RMS(Int)= 0.00024571 Iteration 2 RMS(Cart)= 0.00028348 RMS(Int)= 0.00006487 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006487 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000673 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000716 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83394 0.00001 0.00000 0.00019 0.00019 2.83413 R2 2.07697 -0.00010 0.00000 -0.00035 -0.00035 2.07662 R3 2.07676 -0.00011 0.00000 -0.00030 -0.00030 2.07646 R4 2.06975 -0.00003 0.00000 -0.00007 -0.00007 2.06967 R5 2.53741 -0.00016 0.00000 -0.00140 -0.00140 2.53601 R6 2.06301 0.00002 0.00000 -0.00000 -0.00000 2.06301 R7 2.75892 0.00116 0.00000 0.00568 0.00568 2.76460 R8 2.06263 0.00012 0.00000 0.00029 0.00029 2.06292 R9 2.53600 -0.00004 0.00000 -0.00097 -0.00097 2.53503 R10 2.06326 0.00014 0.00000 0.00009 0.00009 2.06335 R11 2.82821 -0.00002 0.00000 0.00066 0.00066 2.82887 R12 2.06011 0.00001 0.00000 -0.00005 -0.00005 2.06007 R13 2.70124 -0.00008 0.00000 -0.00109 -0.00109 2.70015 R14 2.08762 -0.00007 0.00000 -0.00001 -0.00001 2.08761 R15 2.08285 -0.00004 0.00000 -0.00004 -0.00004 2.08281 R16 1.83234 -0.00001 0.00000 -0.00007 -0.00007 1.83227 A1 1.94323 0.00006 0.00000 0.00024 0.00024 1.94347 A2 1.94114 -0.00008 0.00000 -0.00056 -0.00056 1.94057 A3 1.94736 0.00002 0.00000 0.00008 0.00008 1.94745 A4 1.85767 0.00001 0.00000 0.00026 0.00026 1.85792 A5 1.88561 -0.00003 0.00000 0.00006 0.00006 1.88567 A6 1.88518 0.00002 0.00000 -0.00007 -0.00007 1.88511 A7 2.18439 -0.00010 0.00000 -0.00048 -0.00049 2.18390 A8 2.02843 -0.00002 0.00000 0.00006 0.00006 2.02849 A9 2.07031 0.00012 0.00000 0.00039 0.00039 2.07070 A10 2.16661 0.00049 0.00000 0.00206 0.00187 2.16848 A11 2.06699 0.00087 0.00000 0.00603 0.00585 2.07284 A12 2.03592 -0.00073 0.00000 -0.00254 -0.00274 2.03318 A13 2.17109 0.00049 0.00000 0.00125 0.00103 2.17212 A14 2.03461 -0.00070 0.00000 -0.00090 -0.00114 2.03347 A15 2.06418 0.00085 0.00000 0.00566 0.00544 2.06961 A16 2.17173 -0.00007 0.00000 -0.00026 -0.00026 2.17147 A17 2.09664 0.00010 0.00000 0.00094 0.00094 2.09758 A18 2.01482 -0.00003 0.00000 -0.00069 -0.00069 2.01413 A19 1.89657 0.00010 0.00000 0.00003 0.00003 1.89661 A20 1.90894 -0.00008 0.00000 -0.00078 -0.00078 1.90816 A21 1.91914 -0.00000 0.00000 -0.00017 -0.00017 1.91897 A22 1.92174 -0.00000 0.00000 0.00051 0.00051 1.92225 A23 1.94667 -0.00004 0.00000 0.00067 0.00067 1.94734 A24 1.87057 0.00003 0.00000 -0.00030 -0.00030 1.87028 A25 1.87636 0.00001 0.00000 0.00054 0.00054 1.87690 D1 2.10200 -0.00006 0.00000 -0.00314 -0.00314 2.09886 D2 -1.02740 0.00007 0.00000 -0.00058 -0.00058 -1.02798 D3 -2.11253 -0.00007 0.00000 -0.00303 -0.00303 -2.11556 D4 1.04126 0.00007 0.00000 -0.00047 -0.00047 1.04079 D5 -0.00627 -0.00009 0.00000 -0.00344 -0.00344 -0.00971 D6 -3.13566 0.00005 0.00000 -0.00088 -0.00088 -3.13655 D7 3.03746 0.00200 0.00000 0.01594 0.01600 3.05346 D8 0.07903 -0.00214 0.00000 -0.02071 -0.02077 0.05826 D9 -0.11660 0.00186 0.00000 0.01332 0.01339 -0.10321 D10 -3.07503 -0.00228 0.00000 -0.02332 -0.02339 -3.09841 D11 -2.51328 -0.00727 0.00000 0.00000 0.00000 -2.51327 D12 0.45022 -0.00297 0.00000 0.04040 0.04037 0.49059 D13 0.44813 -0.00305 0.00000 0.03687 0.03683 0.48496 D14 -2.87156 0.00125 0.00000 0.07726 0.07720 -2.79437 D15 3.01014 0.00206 0.00000 0.01944 0.01950 3.02965 D16 -0.13211 0.00192 0.00000 0.01594 0.01599 -0.11612 D17 0.04944 -0.00216 0.00000 -0.02096 -0.02101 0.02842 D18 -3.09282 -0.00230 0.00000 -0.02447 -0.02452 -3.11734 D19 2.20984 -0.00007 0.00000 -0.00392 -0.00392 2.20591 D20 -1.97497 -0.00006 0.00000 -0.00375 -0.00375 -1.97872 D21 0.07465 -0.00008 0.00000 -0.00467 -0.00467 0.06998 D22 -0.93112 0.00006 0.00000 -0.00056 -0.00056 -0.93168 D23 1.16726 0.00007 0.00000 -0.00039 -0.00039 1.16687 D24 -3.06631 0.00005 0.00000 -0.00131 -0.00131 -3.06762 D25 2.95720 -0.00002 0.00000 0.00156 0.00156 2.95876 D26 0.86678 0.00002 0.00000 0.00219 0.00219 0.86897 D27 -1.20758 0.00002 0.00000 0.00180 0.00180 -1.20578 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.062754 0.001800 NO RMS Displacement 0.018370 0.001200 NO Predicted change in Energy=-1.087401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413332 -0.065813 -0.165258 2 6 0 0.411980 0.484173 1.230012 3 6 0 -0.078243 -0.146729 2.308251 4 6 0 0.024564 0.360695 3.676537 5 6 0 0.204660 -0.409458 4.760052 6 6 0 0.446504 0.115895 6.140795 7 8 0 -0.511717 -0.466805 7.026185 8 1 0 -0.241333 -0.251444 7.932070 9 1 0 1.470130 -0.150730 6.459392 10 1 0 0.382066 1.216186 6.141135 11 1 0 0.176496 -1.495610 4.671262 12 1 0 0.080833 1.445072 3.791248 13 1 0 -0.464734 -1.161126 2.192817 14 1 0 0.835356 1.482589 1.355392 15 1 0 -0.147562 0.583494 -0.851826 16 1 0 1.434755 -0.132600 -0.564802 17 1 0 -0.031671 -1.065785 -0.204518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499755 0.000000 3 C 2.523180 1.341997 0.000000 4 C 3.884899 2.480085 1.462961 0.000000 5 C 4.941691 3.647292 2.482013 1.341482 0.000000 6 C 6.308758 4.924694 3.877206 2.512077 1.496976 7 O 7.261774 5.945855 4.748605 3.491775 2.377360 8 H 8.125870 6.773886 5.627158 4.307549 3.207114 9 H 6.708951 5.373006 4.430513 3.177342 2.134505 10 H 6.435456 4.965467 4.093949 2.633233 2.140463 11 H 5.048994 3.977084 2.732800 2.111500 1.090140 12 H 4.248208 2.755524 2.181379 1.091878 2.095995 13 H 2.744308 2.098244 1.091650 2.181004 2.757497 14 H 2.210889 1.091696 2.096970 2.702544 3.945799 15 H 1.098898 2.158008 3.244089 4.537107 5.709920 16 H 1.098818 2.155884 3.247121 4.496770 5.472098 17 H 1.095223 2.158026 2.675975 4.135287 5.013339 6 7 8 9 10 6 C 0.000000 7 O 1.428860 0.000000 8 H 1.953644 0.969596 0.000000 9 H 1.104718 2.085395 2.260095 0.000000 10 H 1.102176 2.101099 2.397918 1.775846 0.000000 11 H 2.197585 2.660402 3.515025 2.584492 3.091379 12 H 2.724115 3.804104 4.486465 3.405249 2.380147 13 H 4.248255 4.883210 5.815192 4.792522 4.685925 14 H 4.991908 6.145945 6.886133 5.396433 4.814538 15 H 7.033371 7.956053 8.823987 7.523956 7.041470 16 H 6.782583 7.843694 8.661422 7.024307 6.920764 17 H 6.472096 7.271333 8.179925 6.892056 6.756174 11 12 13 14 15 11 H 0.000000 12 H 3.071024 0.000000 13 H 2.581811 3.105623 0.000000 14 H 4.505415 2.550315 3.062800 0.000000 15 H 5.910346 4.727855 3.523371 2.578044 0.000000 16 H 5.554943 4.826730 3.502911 2.579779 1.760368 17 H 4.899114 4.720509 2.438001 3.111152 1.775545 16 17 16 H 0.000000 17 H 1.775118 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1625180 0.7811627 0.7659682 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.7656342362 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.80D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.012512 -0.001189 -0.001355 Rot= 1.000000 -0.000144 0.000265 -0.000021 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) = -309.828310651 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000063 -0.000000997 -0.000049191 2 6 -0.005325801 0.002946234 -0.000668890 3 6 0.005066496 -0.004761654 0.001425341 4 6 0.006514571 0.002101945 -0.001192681 5 6 -0.006066466 -0.000388497 0.000717628 6 6 0.000212571 0.000053172 -0.000219828 7 8 -0.000141738 -0.000046098 0.000100284 8 1 0.000027639 0.000008675 -0.000004048 9 1 -0.000063474 -0.000001166 0.000004861 10 1 -0.000056729 -0.000010731 0.000026316 11 1 0.000002358 -0.000013788 -0.000058838 12 1 -0.000077023 0.000034594 -0.000030612 13 1 -0.000088732 0.000067950 -0.000013592 14 1 0.000019062 -0.000008730 -0.000022863 15 1 0.000004199 0.000004882 -0.000022960 16 1 -0.000026976 -0.000000665 -0.000000929 17 1 -0.000000020 0.000014876 0.000010001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006514571 RMS 0.001845935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366515 RMS 0.001097317 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 31 out of 51 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= -1.14D-04 DEPred=-1.09D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.5202D+00 3.3207D-01 Trust test= 1.05D+00 RLast= 1.11D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00291 0.01417 0.01752 Eigenvalues --- 0.01950 0.02837 0.03085 0.03229 0.06724 Eigenvalues --- 0.07006 0.07234 0.07697 0.11566 0.11771 Eigenvalues --- 0.13279 0.14014 0.14380 0.15665 0.16089 Eigenvalues --- 0.16309 0.16806 0.17109 0.17777 0.18627 Eigenvalues --- 0.20816 0.22298 0.24402 0.31908 0.32960 Eigenvalues --- 0.33631 0.33814 0.33866 0.34187 0.34309 Eigenvalues --- 0.34737 0.34952 0.35062 0.35912 0.36857 Eigenvalues --- 0.38885 0.53754 0.61149 0.626221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14404677D-06 EMin= 2.26973274D-03 Quartic linear search produced a step of 0.07724. Iteration 1 RMS(Cart)= 0.00284463 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83413 0.00005 0.00001 0.00011 0.00013 2.83425 R2 2.07662 0.00002 -0.00003 0.00005 0.00002 2.07664 R3 2.07646 -0.00002 -0.00002 -0.00001 -0.00004 2.07643 R4 2.06967 -0.00001 -0.00001 -0.00003 -0.00004 2.06963 R5 2.53601 0.00005 -0.00011 0.00012 0.00002 2.53602 R6 2.06301 -0.00000 -0.00000 0.00001 0.00001 2.06301 R7 2.76460 0.00001 0.00044 -0.00036 0.00008 2.76468 R8 2.06292 -0.00003 0.00002 -0.00008 -0.00006 2.06286 R9 2.53503 -0.00013 -0.00007 -0.00019 -0.00026 2.53477 R10 2.06335 0.00003 0.00001 0.00008 0.00008 2.06343 R11 2.82887 -0.00009 0.00005 -0.00040 -0.00034 2.82853 R12 2.06007 0.00002 -0.00000 0.00004 0.00004 2.06011 R13 2.70015 0.00015 -0.00008 0.00064 0.00056 2.70071 R14 2.08761 -0.00006 -0.00000 -0.00018 -0.00018 2.08744 R15 2.08281 -0.00001 -0.00000 -0.00006 -0.00006 2.08275 R16 1.83227 0.00001 -0.00001 0.00002 0.00002 1.83229 A1 1.94347 0.00002 0.00002 -0.00002 -0.00000 1.94347 A2 1.94057 0.00001 -0.00004 0.00020 0.00015 1.94073 A3 1.94745 -0.00002 0.00001 -0.00005 -0.00005 1.94740 A4 1.85792 -0.00002 0.00002 -0.00014 -0.00012 1.85781 A5 1.88567 -0.00000 0.00000 0.00004 0.00005 1.88572 A6 1.88511 0.00000 -0.00001 -0.00004 -0.00004 1.88507 A7 2.18390 0.00000 -0.00004 0.00011 0.00007 2.18397 A8 2.02849 -0.00003 0.00000 -0.00021 -0.00021 2.02828 A9 2.07070 0.00003 0.00003 0.00011 0.00014 2.07084 A10 2.16848 0.00019 0.00014 0.00023 0.00036 2.16885 A11 2.07284 0.00034 0.00045 -0.00039 0.00005 2.07289 A12 2.03318 -0.00014 -0.00021 0.00035 0.00012 2.03330 A13 2.17212 0.00022 0.00008 0.00050 0.00057 2.17269 A14 2.03347 -0.00020 -0.00009 -0.00037 -0.00048 2.03300 A15 2.06961 0.00035 0.00042 -0.00017 0.00023 2.06985 A16 2.17147 -0.00004 -0.00002 -0.00021 -0.00023 2.17124 A17 2.09758 -0.00004 0.00007 -0.00043 -0.00036 2.09722 A18 2.01413 0.00008 -0.00005 0.00064 0.00059 2.01472 A19 1.89661 0.00003 0.00000 0.00011 0.00011 1.89672 A20 1.90816 0.00001 -0.00006 0.00041 0.00035 1.90851 A21 1.91897 0.00001 -0.00001 0.00011 0.00010 1.91907 A22 1.92225 -0.00002 0.00004 -0.00022 -0.00018 1.92207 A23 1.94734 -0.00005 0.00005 -0.00073 -0.00068 1.94666 A24 1.87028 0.00002 -0.00002 0.00035 0.00032 1.87060 A25 1.87690 -0.00005 0.00004 -0.00044 -0.00040 1.87650 D1 2.09886 -0.00000 -0.00024 0.00141 0.00117 2.10002 D2 -1.02798 0.00001 -0.00004 0.00106 0.00102 -1.02696 D3 -2.11556 0.00000 -0.00023 0.00135 0.00112 -2.11444 D4 1.04079 0.00001 -0.00004 0.00101 0.00097 1.04176 D5 -0.00971 -0.00000 -0.00027 0.00141 0.00114 -0.00857 D6 -3.13655 0.00001 -0.00007 0.00106 0.00099 -3.13556 D7 3.05346 0.00167 0.00124 0.00200 0.00324 3.05671 D8 0.05826 -0.00160 -0.00160 0.00032 -0.00129 0.05697 D9 -0.10321 0.00166 0.00103 0.00235 0.00339 -0.09982 D10 -3.09841 -0.00160 -0.00181 0.00067 -0.00114 -3.09955 D11 -2.51327 -0.00637 0.00000 0.00000 -0.00000 -2.51327 D12 0.49059 -0.00317 0.00312 -0.00030 0.00281 0.49340 D13 0.48496 -0.00314 0.00284 0.00159 0.00443 0.48939 D14 -2.79437 0.00006 0.00596 0.00129 0.00725 -2.78712 D15 3.02965 0.00162 0.00151 0.00030 0.00181 3.03145 D16 -0.11612 0.00162 0.00124 0.00087 0.00211 -0.11401 D17 0.02842 -0.00159 -0.00162 0.00062 -0.00101 0.02741 D18 -3.11734 -0.00159 -0.00189 0.00119 -0.00071 -3.11805 D19 2.20591 -0.00001 -0.00030 0.00016 -0.00014 2.20577 D20 -1.97872 -0.00001 -0.00029 0.00020 -0.00009 -1.97881 D21 0.06998 0.00003 -0.00036 0.00093 0.00057 0.07055 D22 -0.93168 -0.00001 -0.00004 -0.00038 -0.00042 -0.93211 D23 1.16687 -0.00001 -0.00003 -0.00034 -0.00037 1.16649 D24 -3.06762 0.00003 -0.00010 0.00039 0.00028 -3.06733 D25 2.95876 0.00000 0.00012 -0.00149 -0.00137 2.95740 D26 0.86897 -0.00002 0.00017 -0.00192 -0.00176 0.86722 D27 -1.20578 0.00000 0.00014 -0.00174 -0.00161 -1.20738 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.009052 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-1.215233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412035 -0.065370 -0.165909 2 6 0 0.413934 0.483220 1.229983 3 6 0 -0.075891 -0.147720 2.308390 4 6 0 0.026423 0.359663 3.676776 5 6 0 0.206818 -0.409776 4.760576 6 6 0 0.445809 0.116669 6.141203 7 8 0 -0.512482 -0.467599 7.025962 8 1 0 -0.242611 -0.252060 7.931967 9 1 0 1.469442 -0.147469 6.461517 10 1 0 0.378431 1.216750 6.141178 11 1 0 0.181286 -1.495997 4.671572 12 1 0 0.079247 1.444283 3.791238 13 1 0 -0.465749 -1.160732 2.192406 14 1 0 0.839696 1.480603 1.355529 15 1 0 -0.147600 0.586383 -0.851201 16 1 0 1.432721 -0.134940 -0.566808 17 1 0 -0.036093 -1.063905 -0.205635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499822 0.000000 3 C 2.523294 1.342005 0.000000 4 C 3.885302 2.480368 1.463005 0.000000 5 C 4.942771 3.647661 2.482300 1.341344 0.000000 6 C 6.309829 4.924984 3.877180 2.511640 1.496794 7 O 7.262199 5.946065 4.748518 3.491681 2.377543 8 H 8.126439 6.774089 5.627015 4.307347 3.206958 9 H 6.711753 5.374088 4.431311 3.177148 2.134532 10 H 6.436171 4.965799 4.093708 2.632828 2.140350 11 H 5.049868 3.976929 2.732878 2.111180 1.090161 12 H 4.248390 2.756028 2.181142 1.091922 2.096050 13 H 2.744444 2.098257 1.091621 2.181098 2.758945 14 H 2.210814 1.091699 2.097065 2.702981 3.945683 15 H 1.098908 2.158075 3.244544 4.536988 5.710516 16 H 1.098799 2.156039 3.246974 4.497811 5.473517 17 H 1.095203 2.158036 2.676061 4.135646 5.014992 6 7 8 9 10 6 C 0.000000 7 O 1.429157 0.000000 8 H 1.953643 0.969604 0.000000 9 H 1.104624 2.085450 2.259267 0.000000 10 H 1.102143 2.100857 2.397921 1.775954 0.000000 11 H 2.197835 2.661216 3.515287 2.584914 3.091537 12 H 2.723832 3.803798 4.486291 3.405394 2.379810 13 H 4.249198 4.883225 5.815328 4.795516 4.685921 14 H 4.991807 6.146356 6.886439 5.396139 4.815061 15 H 7.033241 7.955735 8.823608 7.525239 7.040414 16 H 6.784888 7.845039 8.663119 7.028432 6.923558 17 H 6.473665 7.271763 8.180606 6.896188 6.756867 11 12 13 14 15 11 H 0.000000 12 H 3.070937 0.000000 13 H 2.584051 3.104737 0.000000 14 H 4.504420 2.551917 3.062875 0.000000 15 H 5.911472 4.726489 3.523802 2.577604 0.000000 16 H 5.555105 4.828913 3.502813 2.580123 1.760284 17 H 4.901134 4.720096 2.438152 3.111071 1.775567 16 17 16 H 0.000000 17 H 1.775059 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1690358 0.7810542 0.7658286 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.7566325173 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.80D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001468 -0.000578 0.000033 Rot= 1.000000 -0.000000 0.000040 -0.000041 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) = -309.828311942 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015463 -0.000009429 -0.000019231 2 6 -0.005264202 0.002920038 -0.000656608 3 6 0.004862576 -0.004696264 0.001325624 4 6 0.006423006 0.002271793 -0.001294793 5 6 -0.006016754 -0.000498463 0.000662846 6 6 0.000047106 0.000031918 -0.000024322 7 8 -0.000027571 -0.000025926 0.000025487 8 1 0.000002763 -0.000000244 -0.000000969 9 1 -0.000022173 -0.000004884 0.000000560 10 1 -0.000003670 0.000000210 -0.000007362 11 1 0.000003132 -0.000003746 -0.000005243 12 1 0.000001933 0.000003673 -0.000000202 13 1 -0.000002229 0.000011225 -0.000008738 14 1 -0.000001549 -0.000002924 -0.000005094 15 1 -0.000003421 0.000000555 -0.000000208 16 1 -0.000008071 0.000000439 0.000002655 17 1 -0.000006339 0.000002027 0.000005596 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423006 RMS 0.001820988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006291776 RMS 0.001083656 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 31 out of 51 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= -1.29D-06 DEPred=-1.22D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.5202D+00 3.4504D-02 Trust test= 1.06D+00 RLast= 1.15D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01399 0.01751 Eigenvalues --- 0.01938 0.02826 0.03057 0.03239 0.06667 Eigenvalues --- 0.07008 0.07233 0.07739 0.11529 0.11758 Eigenvalues --- 0.13267 0.14080 0.14381 0.15671 0.16089 Eigenvalues --- 0.16305 0.16756 0.17108 0.17783 0.18441 Eigenvalues --- 0.20818 0.22298 0.24426 0.31824 0.32930 Eigenvalues --- 0.33615 0.33816 0.33860 0.34203 0.34307 Eigenvalues --- 0.34693 0.34932 0.35060 0.35937 0.36764 Eigenvalues --- 0.38580 0.53754 0.61293 0.626471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27100272D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10067 -0.10067 Iteration 1 RMS(Cart)= 0.00039417 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83425 0.00001 0.00001 0.00004 0.00005 2.83430 R2 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R3 2.07643 -0.00001 -0.00000 -0.00002 -0.00002 2.07641 R4 2.06963 0.00000 -0.00000 0.00000 0.00000 2.06963 R5 2.53602 -0.00001 0.00000 -0.00004 -0.00003 2.53599 R6 2.06301 -0.00000 0.00000 -0.00001 -0.00001 2.06300 R7 2.76468 0.00004 0.00001 0.00011 0.00012 2.76480 R8 2.06286 -0.00001 -0.00001 -0.00002 -0.00003 2.06284 R9 2.53477 0.00000 -0.00003 0.00003 0.00000 2.53477 R10 2.06343 0.00000 0.00001 0.00001 0.00002 2.06345 R11 2.82853 -0.00001 -0.00003 0.00001 -0.00002 2.82851 R12 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R13 2.70071 0.00004 0.00006 0.00009 0.00015 2.70086 R14 2.08744 -0.00002 -0.00002 -0.00005 -0.00007 2.08737 R15 2.08275 0.00000 -0.00001 -0.00001 -0.00001 2.08274 R16 1.83229 -0.00000 0.00000 -0.00000 0.00000 1.83229 A1 1.94347 -0.00000 -0.00000 -0.00003 -0.00003 1.94344 A2 1.94073 0.00000 0.00002 0.00004 0.00005 1.94078 A3 1.94740 -0.00001 -0.00000 -0.00007 -0.00007 1.94733 A4 1.85781 0.00000 -0.00001 0.00004 0.00003 1.85783 A5 1.88572 0.00000 0.00000 -0.00002 -0.00001 1.88571 A6 1.88507 0.00001 -0.00000 0.00005 0.00004 1.88511 A7 2.18397 -0.00002 0.00001 -0.00010 -0.00010 2.18387 A8 2.02828 0.00000 -0.00002 0.00003 0.00001 2.02829 A9 2.07084 0.00001 0.00001 0.00008 0.00009 2.07093 A10 2.16885 0.00012 0.00004 -0.00002 0.00001 2.16886 A11 2.07289 0.00035 0.00000 -0.00005 -0.00004 2.07285 A12 2.03330 -0.00010 0.00001 0.00006 0.00007 2.03337 A13 2.17269 0.00013 0.00006 0.00009 0.00014 2.17283 A14 2.03300 -0.00012 -0.00005 -0.00004 -0.00009 2.03291 A15 2.06985 0.00034 0.00002 -0.00005 -0.00003 2.06982 A16 2.17124 -0.00000 -0.00002 0.00000 -0.00002 2.17121 A17 2.09722 -0.00000 -0.00004 0.00002 -0.00001 2.09721 A18 2.01472 0.00001 0.00006 -0.00002 0.00004 2.01476 A19 1.89672 -0.00000 0.00001 -0.00006 -0.00005 1.89667 A20 1.90851 0.00000 0.00004 0.00001 0.00005 1.90856 A21 1.91907 -0.00001 0.00001 -0.00003 -0.00002 1.91905 A22 1.92207 -0.00001 -0.00002 -0.00010 -0.00011 1.92195 A23 1.94666 0.00001 -0.00007 0.00009 0.00002 1.94669 A24 1.87060 0.00001 0.00003 0.00008 0.00011 1.87071 A25 1.87650 -0.00000 -0.00004 -0.00002 -0.00006 1.87644 D1 2.10002 -0.00000 0.00012 0.00005 0.00017 2.10019 D2 -1.02696 -0.00000 0.00010 0.00012 0.00022 -1.02674 D3 -2.11444 0.00000 0.00011 0.00010 0.00021 -2.11422 D4 1.04176 0.00000 0.00010 0.00017 0.00026 1.04203 D5 -0.00857 0.00000 0.00011 0.00014 0.00025 -0.00832 D6 -3.13556 0.00000 0.00010 0.00020 0.00030 -3.13525 D7 3.05671 0.00158 0.00033 -0.00001 0.00032 3.05702 D8 0.05697 -0.00157 -0.00013 0.00005 -0.00008 0.05689 D9 -0.09982 0.00158 0.00034 -0.00008 0.00026 -0.09956 D10 -3.09955 -0.00158 -0.00012 -0.00002 -0.00013 -3.09969 D11 -2.51327 -0.00629 -0.00000 0.00000 -0.00000 -2.51327 D12 0.49340 -0.00317 0.00028 -0.00005 0.00024 0.49364 D13 0.48939 -0.00317 0.00045 -0.00007 0.00037 0.48976 D14 -2.78712 -0.00005 0.00073 -0.00012 0.00061 -2.78651 D15 3.03145 0.00158 0.00018 0.00013 0.00031 3.03176 D16 -0.11401 0.00158 0.00021 0.00011 0.00032 -0.11370 D17 0.02741 -0.00157 -0.00010 0.00017 0.00007 0.02748 D18 -3.11805 -0.00157 -0.00007 0.00015 0.00008 -3.11798 D19 2.20577 0.00001 -0.00001 0.00013 0.00011 2.20589 D20 -1.97881 -0.00001 -0.00001 -0.00002 -0.00003 -1.97883 D21 0.07055 0.00000 0.00006 0.00007 0.00013 0.07067 D22 -0.93211 0.00001 -0.00004 0.00015 0.00011 -0.93200 D23 1.16649 -0.00000 -0.00004 0.00000 -0.00003 1.16646 D24 -3.06733 0.00000 0.00003 0.00009 0.00012 -3.06722 D25 2.95740 -0.00000 -0.00014 -0.00016 -0.00029 2.95710 D26 0.86722 0.00000 -0.00018 -0.00008 -0.00026 0.86696 D27 -1.20738 -0.00000 -0.00016 -0.00017 -0.00033 -1.20772 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-5.589669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.342 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 1.463 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0916 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3413 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4968 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4292 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3527 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1955 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5777 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4445 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0438 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0065 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1324 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2121 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6504 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2657 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.768 -DE/DX = 0.0003 ! ! A12 A(4,3,13) 116.4994 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.4859 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.4822 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.5935 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 124.4027 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1618 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4352 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6739 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3496 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9545 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1263 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5355 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1773 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5155 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.3225 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.8405 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.1483 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.6887 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.491 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.6541 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.1363 -DE/DX = 0.0016 ! ! D8 D(1,2,3,13) 3.2642 -DE/DX = -0.0016 ! ! D9 D(14,2,3,4) -5.7193 -DE/DX = 0.0016 ! ! D10 D(14,2,3,13) -177.5914 -DE/DX = -0.0016 ! ! D11 D(2,3,4,5) -143.9999 -DE/DX = -0.0063 ! ! D12 D(2,3,4,12) 28.2699 -DE/DX = -0.0032 ! ! D13 D(13,3,4,5) 28.04 -DE/DX = -0.0032 ! ! D14 D(13,3,4,12) -159.6902 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 173.6895 -DE/DX = 0.0016 ! ! D16 D(3,4,5,11) -6.5326 -DE/DX = 0.0016 ! ! D17 D(12,4,5,6) 1.5707 -DE/DX = -0.0016 ! ! D18 D(12,4,5,11) -178.6514 -DE/DX = -0.0016 ! ! D19 D(4,5,6,7) 126.3815 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.3774 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.0421 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.4059 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.8352 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.7453 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4463 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6878 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02928905 RMS(Int)= 0.01081877 Iteration 2 RMS(Cart)= 0.00056579 RMS(Int)= 0.01081498 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.01081498 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01081498 Iteration 1 RMS(Cart)= 0.01482253 RMS(Int)= 0.00543995 Iteration 2 RMS(Cart)= 0.00748468 RMS(Int)= 0.00607928 Iteration 3 RMS(Cart)= 0.00376833 RMS(Int)= 0.00680144 Iteration 4 RMS(Cart)= 0.00189425 RMS(Int)= 0.00723512 Iteration 5 RMS(Cart)= 0.00095141 RMS(Int)= 0.00746727 Iteration 6 RMS(Cart)= 0.00047766 RMS(Int)= 0.00758706 Iteration 7 RMS(Cart)= 0.00023976 RMS(Int)= 0.00764795 Iteration 8 RMS(Cart)= 0.00012033 RMS(Int)= 0.00767870 Iteration 9 RMS(Cart)= 0.00006039 RMS(Int)= 0.00769418 Iteration 10 RMS(Cart)= 0.00003031 RMS(Int)= 0.00770196 Iteration 11 RMS(Cart)= 0.00001521 RMS(Int)= 0.00770587 Iteration 12 RMS(Cart)= 0.00000763 RMS(Int)= 0.00770783 Iteration 13 RMS(Cart)= 0.00000383 RMS(Int)= 0.00770882 Iteration 14 RMS(Cart)= 0.00000192 RMS(Int)= 0.00770931 Iteration 15 RMS(Cart)= 0.00000096 RMS(Int)= 0.00770956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444307 -0.077469 -0.147532 2 6 0 0.407504 0.481052 1.244009 3 6 0 -0.151900 -0.122902 2.304071 4 6 0 -0.055242 0.373943 3.676801 5 6 0 0.184423 -0.399516 4.746304 6 6 0 0.454852 0.121450 6.123223 7 8 0 -0.455289 -0.498932 7.034178 8 1 0 -0.160914 -0.283798 7.932648 9 1 0 1.496131 -0.115187 6.406180 10 1 0 0.355236 1.219043 6.136297 11 1 0 0.187644 -1.485228 4.647502 12 1 0 0.001156 1.457146 3.802558 13 1 0 -0.545804 -1.132770 2.175127 14 1 0 0.865401 1.462503 1.381842 15 1 0 -0.060070 0.590132 -0.860171 16 1 0 1.477910 -0.189013 -0.503738 17 1 0 -0.039928 -1.058449 -0.200553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499895 0.000000 3 C 2.523466 1.342171 0.000000 4 C 3.883148 2.478726 1.463074 0.000000 5 C 4.911302 3.618182 2.480753 1.341460 0.000000 6 C 6.273918 4.892677 3.874762 2.511759 1.496811 7 O 7.250094 5.935557 4.754720 3.491981 2.377705 8 H 8.105440 6.756181 5.630884 4.307670 3.207091 9 H 6.637687 5.309295 4.420788 3.177344 2.134621 10 H 6.416805 4.947913 4.091939 2.632833 2.140325 11 H 5.003999 3.936795 2.731829 2.111343 1.090202 12 H 4.260825 2.768402 2.182989 1.091936 2.090798 13 H 2.736553 2.092893 1.091614 2.183085 2.771614 14 H 2.210841 1.091748 2.097360 2.701737 3.905183 15 H 1.099063 2.158262 3.244884 4.542122 5.698398 16 H 1.098936 2.156241 3.247221 4.488249 5.411134 17 H 1.095270 2.158013 2.675991 4.133504 4.995591 6 7 8 9 10 6 C 0.000000 7 O 1.429360 0.000000 8 H 1.953819 0.969632 0.000000 9 H 1.104683 2.085590 2.259277 0.000000 10 H 1.102182 2.101090 2.398295 1.776133 0.000000 11 H 2.197855 2.661272 3.515268 2.584975 3.091550 12 H 2.715771 3.804991 4.484952 3.389104 2.372426 13 H 4.261672 4.901053 5.832490 4.806951 4.694014 14 H 4.944459 6.127019 6.856818 5.303857 4.787942 15 H 7.018019 7.978910 8.836717 7.464521 7.036943 16 H 6.712649 7.788036 8.594611 6.910337 6.879905 17 H 6.451908 7.268213 8.170904 6.848222 6.745280 11 12 13 14 15 11 H 0.000000 12 H 3.066964 0.000000 13 H 2.602846 3.107308 0.000000 14 H 4.451180 2.570373 3.058798 0.000000 15 H 5.890920 4.743047 3.523828 2.577624 0.000000 16 H 5.466282 4.840953 3.487466 2.580326 1.760537 17 H 4.872121 4.728086 2.430081 3.111076 1.775759 16 17 16 H 0.000000 17 H 1.775295 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8331615 0.7851474 0.7706997 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9522144142 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.89D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.032406 0.002002 0.002197 Rot= 0.999983 -0.000433 -0.001504 -0.005546 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) = -309.826482321 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090724 0.000038182 -0.000132231 2 6 -0.006037676 0.003896274 -0.000704303 3 6 0.007277015 -0.007164260 0.000164043 4 6 0.009910679 0.003480292 -0.000165905 5 6 -0.007162707 -0.001058664 0.000729755 6 6 -0.000139237 0.000000307 0.000073766 7 8 0.000074713 0.000066646 0.000004047 8 1 -0.000011448 -0.000001072 -0.000009346 9 1 -0.000065019 -0.000024020 -0.000068263 10 1 -0.000003561 -0.000038797 0.000010815 11 1 -0.000271409 -0.000026340 0.000124482 12 1 -0.001651388 0.000278381 -0.000248511 13 1 -0.001562144 0.000429345 0.000251382 14 1 -0.000235848 0.000152011 -0.000137284 15 1 0.000042339 -0.000092400 0.000031471 16 1 -0.000089038 0.000034626 0.000085293 17 1 0.000015453 0.000029490 -0.000009210 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910679 RMS 0.002526728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008195163 RMS 0.001445515 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 32 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01404 0.01753 Eigenvalues --- 0.01936 0.02857 0.03057 0.03241 0.06667 Eigenvalues --- 0.07009 0.07233 0.07739 0.11524 0.11747 Eigenvalues --- 0.13168 0.14038 0.14363 0.15647 0.16082 Eigenvalues --- 0.16297 0.16756 0.17107 0.17776 0.18443 Eigenvalues --- 0.20816 0.22297 0.24429 0.31824 0.32928 Eigenvalues --- 0.33615 0.33817 0.33860 0.34203 0.34307 Eigenvalues --- 0.34692 0.34932 0.35060 0.35936 0.36749 Eigenvalues --- 0.38578 0.53754 0.61291 0.626451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.71414184D-04 EMin= 2.26838007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02534407 RMS(Int)= 0.00037376 Iteration 2 RMS(Cart)= 0.00046387 RMS(Int)= 0.00009031 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009031 Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000643 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000684 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83439 0.00002 0.00000 0.00075 0.00075 2.83514 R2 2.07693 -0.00010 0.00000 -0.00034 -0.00034 2.07659 R3 2.07669 -0.00011 0.00000 -0.00051 -0.00051 2.07618 R4 2.06976 -0.00003 0.00000 -0.00010 -0.00010 2.06966 R5 2.53634 -0.00016 0.00000 -0.00173 -0.00173 2.53461 R6 2.06310 0.00002 0.00000 -0.00009 -0.00009 2.06302 R7 2.76481 0.00138 0.00000 0.00727 0.00727 2.77208 R8 2.06285 0.00014 0.00000 0.00010 0.00010 2.06295 R9 2.53499 -0.00004 0.00000 -0.00118 -0.00118 2.53381 R10 2.06346 0.00016 0.00000 0.00037 0.00037 2.06383 R11 2.82856 -0.00002 0.00000 0.00026 0.00026 2.82882 R12 2.06018 0.00001 0.00000 0.00010 0.00010 2.06028 R13 2.70110 -0.00007 0.00000 0.00050 0.00050 2.70160 R14 2.08755 -0.00007 0.00000 -0.00068 -0.00068 2.08687 R15 2.08282 -0.00004 0.00000 -0.00018 -0.00018 2.08265 R16 1.83234 -0.00001 0.00000 -0.00007 -0.00007 1.83227 A1 1.94348 0.00008 0.00000 -0.00003 -0.00003 1.94345 A2 1.94078 -0.00010 0.00000 -0.00004 -0.00004 1.94073 A3 1.94720 0.00002 0.00000 -0.00060 -0.00060 1.94660 A4 1.85784 0.00001 0.00000 0.00043 0.00043 1.85826 A5 1.88574 -0.00003 0.00000 0.00001 0.00001 1.88575 A6 1.88518 0.00002 0.00000 0.00029 0.00029 1.88547 A7 2.18391 -0.00012 0.00000 -0.00137 -0.00137 2.18254 A8 2.02817 -0.00002 0.00000 -0.00008 -0.00008 2.02809 A9 2.07102 0.00014 0.00000 0.00141 0.00141 2.07242 A10 2.16602 0.00060 0.00000 0.00310 0.00281 2.16883 A11 2.06393 0.00101 0.00000 0.00558 0.00530 2.06923 A12 2.03625 -0.00082 0.00000 -0.00101 -0.00131 2.03494 A13 2.17007 0.00059 0.00000 0.00341 0.00311 2.17318 A14 2.03571 -0.00079 0.00000 -0.00126 -0.00157 2.03414 A15 2.06113 0.00098 0.00000 0.00549 0.00520 2.06633 A16 2.17124 -0.00008 0.00000 -0.00069 -0.00069 2.17055 A17 2.09726 0.00011 0.00000 0.00072 0.00072 2.09798 A18 2.01468 -0.00003 0.00000 -0.00005 -0.00005 2.01463 A19 1.89670 0.00012 0.00000 -0.00028 -0.00028 1.89642 A20 1.90855 -0.00010 0.00000 -0.00021 -0.00021 1.90834 A21 1.91897 -0.00000 0.00000 -0.00023 -0.00023 1.91875 A22 1.92195 -0.00000 0.00000 -0.00054 -0.00054 1.92141 A23 1.94670 -0.00005 0.00000 0.00039 0.00039 1.94709 A24 1.87075 0.00003 0.00000 0.00087 0.00087 1.87162 A25 1.87646 0.00001 0.00000 -0.00027 -0.00027 1.87619 D1 2.10017 -0.00006 0.00000 -0.00067 -0.00067 2.09950 D2 -1.02676 0.00007 0.00000 0.00216 0.00216 -1.02460 D3 -2.11422 -0.00007 0.00000 -0.00018 -0.00018 -2.11440 D4 1.04203 0.00007 0.00000 0.00265 0.00265 1.04469 D5 -0.00832 -0.00009 0.00000 -0.00025 -0.00025 -0.00857 D6 -3.13525 0.00005 0.00000 0.00258 0.00258 -3.13267 D7 3.02578 0.00227 0.00000 0.02309 0.02316 3.04893 D8 0.08810 -0.00235 0.00000 -0.02233 -0.02239 0.06571 D9 -0.13081 0.00213 0.00000 0.02018 0.02024 -0.11056 D10 -3.06848 -0.00249 0.00000 -0.02524 -0.02530 -3.09378 D11 -2.38761 -0.00820 0.00000 0.00000 0.00000 -2.38761 D12 0.55682 -0.00337 0.00000 0.04634 0.04631 0.60313 D13 0.55301 -0.00344 0.00000 0.04546 0.04543 0.59845 D14 -2.78574 0.00138 0.00000 0.09180 0.09174 -2.69400 D15 3.00050 0.00233 0.00000 0.02507 0.02514 3.02564 D16 -0.14496 0.00218 0.00000 0.02190 0.02197 -0.12300 D17 0.05871 -0.00237 0.00000 -0.02118 -0.02125 0.03747 D18 -3.08675 -0.00252 0.00000 -0.02435 -0.02442 -3.11117 D19 2.20587 -0.00007 0.00000 -0.00293 -0.00293 2.20294 D20 -1.97883 -0.00006 0.00000 -0.00389 -0.00388 -1.98272 D21 0.07068 -0.00009 0.00000 -0.00309 -0.00309 0.06759 D22 -0.93202 0.00007 0.00000 0.00010 0.00010 -0.93191 D23 1.16646 0.00007 0.00000 -0.00085 -0.00085 1.16561 D24 -3.06721 0.00005 0.00000 -0.00006 -0.00006 -3.06727 D25 2.95709 -0.00003 0.00000 -0.00187 -0.00187 2.95522 D26 0.86694 0.00002 0.00000 -0.00112 -0.00112 0.86582 D27 -1.20780 0.00002 0.00000 -0.00210 -0.00210 -1.20990 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.086182 0.001800 NO RMS Displacement 0.025257 0.001200 NO Predicted change in Energy=-1.388998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433346 -0.077068 -0.155031 2 6 0 0.426352 0.473546 1.240552 3 6 0 -0.130012 -0.127218 2.302867 4 6 0 -0.031287 0.370952 3.679073 5 6 0 0.209380 -0.398789 4.750250 6 6 0 0.450316 0.126424 6.131174 7 8 0 -0.462240 -0.510701 7.028466 8 1 0 -0.183932 -0.292144 7.931182 9 1 0 1.490780 -0.092687 6.429423 10 1 0 0.331152 1.221992 6.142635 11 1 0 0.233250 -1.484295 4.651441 12 1 0 -0.019823 1.455631 3.805899 13 1 0 -0.565060 -1.119933 2.172525 14 1 0 0.902351 1.446453 1.377258 15 1 0 -0.068450 0.604016 -0.856369 16 1 0 1.459397 -0.205823 -0.526126 17 1 0 -0.070104 -1.048351 -0.206474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500292 0.000000 3 C 2.522132 1.341258 0.000000 4 C 3.888053 2.483212 1.466923 0.000000 5 C 4.920919 3.622985 2.485683 1.340836 0.000000 6 C 6.289521 4.902984 3.880341 2.510883 1.496947 7 O 7.252086 5.937869 4.752759 3.490196 2.377786 8 H 8.112591 6.761898 5.630989 4.306208 3.206930 9 H 6.668842 5.327102 4.433579 3.177432 2.134317 10 H 6.431065 4.959804 4.095956 2.631496 2.140209 11 H 5.012235 3.937587 2.736679 2.111260 1.090256 12 H 4.271241 2.782907 2.185557 1.092129 2.093611 13 H 2.738960 2.095387 1.091668 2.185712 2.786480 14 H 2.211107 1.091701 2.097372 2.706794 3.906686 15 H 1.098885 2.158455 3.243342 4.541578 5.702366 16 H 1.098667 2.156356 3.245859 4.498722 5.425856 17 H 1.095216 2.157898 2.673737 4.136835 5.006911 6 7 8 9 10 6 C 0.000000 7 O 1.429623 0.000000 8 H 1.953842 0.969597 0.000000 9 H 1.104322 2.085156 2.258257 0.000000 10 H 1.102089 2.101521 2.399337 1.776335 0.000000 11 H 2.197987 2.661173 3.514537 2.584411 3.091478 12 H 2.719324 3.800938 4.483259 3.400307 2.374469 13 H 4.272621 4.895089 5.830319 4.837654 4.695698 14 H 4.954445 6.134224 6.867070 5.314092 4.804734 15 H 7.023031 7.972973 8.833883 7.483272 7.037587 16 H 6.741533 7.801121 8.615918 6.956540 6.912594 17 H 6.466585 7.265480 8.173509 6.883661 6.754750 11 12 13 14 15 11 H 0.000000 12 H 3.069553 0.000000 13 H 2.629654 3.098181 0.000000 14 H 4.444913 2.597842 3.061386 0.000000 15 H 5.898138 4.739658 3.520345 2.577061 0.000000 16 H 5.472213 4.869801 3.495245 2.581315 1.760459 17 H 4.886861 4.729862 2.430997 3.110936 1.775579 16 17 16 H 0.000000 17 H 1.775219 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8655196 0.7837761 0.7689466 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8081015721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.91D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.015944 -0.002298 -0.001215 Rot= 1.000000 -0.000156 0.000343 -0.000045 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) = -309.826627614 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087497 0.000062500 0.000077426 2 6 -0.005614362 0.003634517 -0.001051708 3 6 0.005246441 -0.005995127 0.001893597 4 6 0.007376462 0.003304266 -0.001599880 5 6 -0.006711140 -0.001001180 0.000585361 6 6 -0.000200436 -0.000203313 0.000095650 7 8 0.000114032 0.000167572 -0.000138717 8 1 -0.000014805 0.000001260 0.000012771 9 1 0.000117974 0.000044477 -0.000000840 10 1 0.000002444 -0.000005950 0.000062380 11 1 -0.000007985 0.000040556 0.000010052 12 1 -0.000177290 -0.000032574 -0.000074394 13 1 -0.000151082 0.000006983 0.000145204 14 1 0.000027245 -0.000002447 0.000030466 15 1 0.000016383 -0.000008421 -0.000011362 16 1 0.000033537 -0.000004744 -0.000007198 17 1 0.000030079 -0.000008373 -0.000028808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376462 RMS 0.002111785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007041945 RMS 0.001213675 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 32 out of 51 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= -1.45D-04 DEPred=-1.39D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.5202D+00 3.9207D-01 Trust test= 1.05D+00 RLast= 1.31D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.01305 0.01751 Eigenvalues --- 0.01942 0.02832 0.03050 0.03241 0.06669 Eigenvalues --- 0.07012 0.07233 0.07745 0.11529 0.11758 Eigenvalues --- 0.13214 0.14036 0.14408 0.15662 0.16089 Eigenvalues --- 0.16304 0.16749 0.17108 0.17780 0.18495 Eigenvalues --- 0.20842 0.22300 0.24425 0.31825 0.32945 Eigenvalues --- 0.33616 0.33821 0.33863 0.34208 0.34307 Eigenvalues --- 0.34713 0.34953 0.35059 0.35948 0.36895 Eigenvalues --- 0.38637 0.53754 0.61322 0.626421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71721097D-06 EMin= 2.26853185D-03 Quartic linear search produced a step of 0.08697. Iteration 1 RMS(Cart)= 0.00223158 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83514 -0.00004 0.00007 -0.00017 -0.00010 2.83504 R2 2.07659 -0.00001 -0.00003 0.00002 -0.00001 2.07659 R3 2.07618 0.00003 -0.00004 0.00011 0.00007 2.07625 R4 2.06966 -0.00001 -0.00001 -0.00000 -0.00001 2.06965 R5 2.53461 0.00011 -0.00015 0.00021 0.00006 2.53467 R6 2.06302 0.00001 -0.00001 0.00003 0.00002 2.06304 R7 2.77208 -0.00016 0.00063 -0.00057 0.00007 2.77215 R8 2.06295 0.00004 0.00001 0.00008 0.00008 2.06304 R9 2.53381 -0.00015 -0.00010 -0.00028 -0.00038 2.53343 R10 2.06383 -0.00004 0.00003 -0.00022 -0.00019 2.06364 R11 2.82882 0.00003 0.00002 0.00012 0.00015 2.82897 R12 2.06028 -0.00004 0.00001 -0.00015 -0.00014 2.06015 R13 2.70160 -0.00022 0.00004 -0.00074 -0.00070 2.70090 R14 2.08687 0.00010 -0.00006 0.00037 0.00031 2.08718 R15 2.08265 -0.00001 -0.00002 0.00006 0.00005 2.08269 R16 1.83227 0.00001 -0.00001 0.00001 0.00001 1.83228 A1 1.94345 0.00002 -0.00000 0.00015 0.00015 1.94360 A2 1.94073 -0.00003 -0.00000 -0.00017 -0.00017 1.94056 A3 1.94660 0.00005 -0.00005 0.00033 0.00028 1.94688 A4 1.85826 -0.00001 0.00004 -0.00014 -0.00010 1.85816 A5 1.88575 -0.00001 0.00000 0.00001 0.00001 1.88576 A6 1.88547 -0.00002 0.00003 -0.00021 -0.00018 1.88528 A7 2.18254 0.00010 -0.00012 0.00059 0.00047 2.18302 A8 2.02809 -0.00002 -0.00001 -0.00000 -0.00001 2.02808 A9 2.07242 -0.00007 0.00012 -0.00058 -0.00045 2.07197 A10 2.16883 0.00013 0.00024 -0.00000 0.00021 2.16905 A11 2.06923 0.00063 0.00046 0.00090 0.00134 2.07057 A12 2.03494 -0.00030 -0.00011 -0.00085 -0.00099 2.03394 A13 2.17318 -0.00001 0.00027 -0.00101 -0.00077 2.17241 A14 2.03414 -0.00015 -0.00014 0.00030 0.00014 2.03427 A15 2.06633 0.00060 0.00045 0.00076 0.00119 2.06752 A16 2.17055 0.00000 -0.00006 0.00012 0.00006 2.17061 A17 2.09798 0.00000 0.00006 -0.00018 -0.00012 2.09786 A18 2.01463 -0.00001 -0.00000 0.00006 0.00005 2.01469 A19 1.89642 0.00002 -0.00002 0.00020 0.00017 1.89659 A20 1.90834 -0.00001 -0.00002 0.00002 0.00000 1.90834 A21 1.91875 0.00004 -0.00002 0.00010 0.00008 1.91883 A22 1.92141 0.00006 -0.00005 0.00079 0.00074 1.92215 A23 1.94709 -0.00008 0.00003 -0.00049 -0.00045 1.94664 A24 1.87162 -0.00004 0.00008 -0.00062 -0.00054 1.87107 A25 1.87619 0.00003 -0.00002 0.00035 0.00033 1.87652 D1 2.09950 0.00002 -0.00006 -0.00037 -0.00043 2.09907 D2 -1.02460 0.00001 0.00019 -0.00139 -0.00121 -1.02581 D3 -2.11440 0.00000 -0.00002 -0.00056 -0.00057 -2.11497 D4 1.04469 -0.00001 0.00023 -0.00158 -0.00135 1.04334 D5 -0.00857 -0.00001 -0.00002 -0.00072 -0.00074 -0.00931 D6 -3.13267 -0.00002 0.00022 -0.00174 -0.00152 -3.13418 D7 3.04893 0.00178 0.00201 0.00031 0.00234 3.05127 D8 0.06571 -0.00177 -0.00195 -0.00001 -0.00197 0.06375 D9 -0.11056 0.00179 0.00176 0.00137 0.00314 -0.10743 D10 -3.09378 -0.00176 -0.00220 0.00104 -0.00117 -3.09495 D11 -2.38761 -0.00704 0.00000 0.00000 -0.00000 -2.38761 D12 0.60313 -0.00347 0.00403 0.00054 0.00456 0.60769 D13 0.59845 -0.00348 0.00395 0.00046 0.00441 0.60286 D14 -2.69400 0.00009 0.00798 0.00100 0.00898 -2.68503 D15 3.02564 0.00176 0.00219 -0.00036 0.00183 3.02747 D16 -0.12300 0.00177 0.00191 0.00036 0.00228 -0.12072 D17 0.03747 -0.00180 -0.00185 -0.00087 -0.00273 0.03474 D18 -3.11117 -0.00180 -0.00212 -0.00015 -0.00228 -3.11344 D19 2.20294 -0.00005 -0.00025 -0.00096 -0.00122 2.20172 D20 -1.98272 0.00003 -0.00034 0.00012 -0.00021 -1.98293 D21 0.06759 0.00000 -0.00027 -0.00055 -0.00082 0.06676 D22 -0.93191 -0.00005 0.00001 -0.00166 -0.00165 -0.93356 D23 1.16561 0.00003 -0.00007 -0.00057 -0.00064 1.16497 D24 -3.06727 0.00000 -0.00000 -0.00125 -0.00125 -3.06852 D25 2.95522 0.00001 -0.00016 0.00174 0.00158 2.95680 D26 0.86582 -0.00002 -0.00010 0.00113 0.00103 0.86685 D27 -1.20990 0.00003 -0.00018 0.00169 0.00151 -1.20838 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008082 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-1.857959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432434 -0.077040 -0.155476 2 6 0 0.427679 0.472604 1.240440 3 6 0 -0.128323 -0.127594 2.303303 4 6 0 -0.029636 0.371323 3.679277 5 6 0 0.211361 -0.398509 4.750063 6 6 0 0.450247 0.126257 6.131597 7 8 0 -0.462789 -0.511460 7.027390 8 1 0 -0.186738 -0.292039 7.930594 9 1 0 1.490908 -0.091537 6.430736 10 1 0 0.330095 1.221736 6.143561 11 1 0 0.237526 -1.483816 4.650458 12 1 0 -0.022933 1.455954 3.806004 13 1 0 -0.567139 -1.118862 2.174212 14 1 0 0.905929 1.444374 1.377456 15 1 0 -0.069416 0.604962 -0.855877 16 1 0 1.458007 -0.206453 -0.527765 17 1 0 -0.071797 -1.047894 -0.207229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500237 0.000000 3 C 2.522419 1.341288 0.000000 4 C 3.888428 2.483410 1.466957 0.000000 5 C 4.921029 3.622580 2.485038 1.340635 0.000000 6 C 6.290384 4.903457 3.880080 2.510820 1.497025 7 O 7.251462 5.937180 4.751444 3.489525 2.377699 8 H 8.112590 6.761683 5.629997 4.305627 3.207117 9 H 6.670740 5.328029 4.433837 3.177549 2.134511 10 H 6.432352 4.960979 4.096147 2.631596 2.140357 11 H 5.011388 3.935983 2.735383 2.110950 1.090183 12 H 4.272090 2.784268 2.185599 1.092030 2.094080 13 H 2.740800 2.096272 1.091712 2.185127 2.785673 14 H 2.211058 1.091712 2.097130 2.706492 3.905524 15 H 1.098882 2.158510 3.243536 4.541343 5.701960 16 H 1.098702 2.156210 3.246168 4.499568 5.426460 17 H 1.095210 2.158040 2.674494 4.137740 5.007657 6 7 8 9 10 6 C 0.000000 7 O 1.429253 0.000000 8 H 1.953743 0.969602 0.000000 9 H 1.104488 2.085488 2.259263 0.000000 10 H 1.102113 2.100902 2.398357 1.776131 0.000000 11 H 2.198036 2.661902 3.515626 2.584337 3.091591 12 H 2.720364 3.800200 4.482695 3.402303 2.375639 13 H 4.271568 4.892152 5.827887 4.838279 4.694587 14 H 4.954486 6.133549 6.866780 5.313837 4.805924 15 H 7.023105 7.971640 8.832919 7.484281 7.037908 16 H 6.743395 7.801464 8.617212 6.959528 6.915091 17 H 6.467757 7.265009 8.173659 6.886164 6.756128 11 12 13 14 15 11 H 0.000000 12 H 3.069722 0.000000 13 H 2.629157 3.096544 0.000000 14 H 4.442252 2.600147 3.061851 0.000000 15 H 5.897197 4.739144 3.521468 2.577536 0.000000 16 H 5.471308 4.872200 3.497769 2.580676 1.760419 17 H 4.887007 4.730506 2.433447 3.111041 1.775579 16 17 16 H 0.000000 17 H 1.775124 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8660777 0.7838361 0.7689972 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8160847807 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.91D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001113 -0.000100 -0.000216 Rot= 1.000000 -0.000015 0.000018 0.000040 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) = -309.826629603 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025796 0.000018189 0.000041769 2 6 -0.005576253 0.003545823 -0.000919969 3 6 0.005026770 -0.005876969 0.001768528 4 6 0.007142865 0.003280759 -0.001713333 5 6 -0.006579384 -0.000959545 0.000810852 6 6 -0.000057667 -0.000015586 0.000020211 7 8 0.000025128 0.000013141 -0.000017048 8 1 -0.000000733 0.000001467 -0.000002137 9 1 0.000017899 -0.000002065 0.000000036 10 1 0.000010099 0.000002133 0.000001630 11 1 0.000006995 -0.000007130 0.000004777 12 1 -0.000017312 0.000005218 -0.000013317 13 1 -0.000010809 -0.000003960 0.000023506 14 1 0.000006598 0.000004611 0.000008123 15 1 0.000007039 0.000000468 0.000001607 16 1 0.000015208 -0.000002363 -0.000007042 17 1 0.000009355 -0.000004192 -0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007142865 RMS 0.002062954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006934283 RMS 0.001193643 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 32 out of 51 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= -1.99D-06 DEPred=-1.86D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.5202D+00 4.1289D-02 Trust test= 1.07D+00 RLast= 1.38D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00289 0.01275 0.01756 Eigenvalues --- 0.01950 0.02822 0.03046 0.03257 0.06634 Eigenvalues --- 0.07001 0.07224 0.07794 0.11526 0.11758 Eigenvalues --- 0.12908 0.14045 0.14374 0.15661 0.16095 Eigenvalues --- 0.16293 0.16765 0.17102 0.17815 0.18402 Eigenvalues --- 0.20707 0.22280 0.24403 0.31759 0.32860 Eigenvalues --- 0.33608 0.33822 0.33857 0.34210 0.34305 Eigenvalues --- 0.34695 0.34974 0.35063 0.35954 0.36692 Eigenvalues --- 0.38343 0.53757 0.61632 0.627211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.73359509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09456 -0.09456 Iteration 1 RMS(Cart)= 0.00022364 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83504 -0.00003 -0.00001 -0.00009 -0.00010 2.83493 R2 2.07659 -0.00000 -0.00000 -0.00001 -0.00001 2.07658 R3 2.07625 0.00002 0.00001 0.00004 0.00005 2.07629 R4 2.06965 -0.00000 -0.00000 -0.00000 -0.00000 2.06964 R5 2.53467 -0.00001 0.00001 -0.00003 -0.00003 2.53464 R6 2.06304 0.00001 0.00000 0.00002 0.00002 2.06306 R7 2.77215 -0.00003 0.00001 -0.00001 -0.00000 2.77214 R8 2.06304 0.00001 0.00001 0.00001 0.00002 2.06305 R9 2.53343 0.00003 -0.00004 0.00007 0.00003 2.53346 R10 2.06364 0.00000 -0.00002 0.00002 -0.00000 2.06364 R11 2.82897 0.00000 0.00001 -0.00000 0.00001 2.82898 R12 2.06015 0.00001 -0.00001 0.00003 0.00001 2.06016 R13 2.70090 -0.00003 -0.00007 -0.00005 -0.00012 2.70078 R14 2.08718 0.00002 0.00003 0.00004 0.00007 2.08725 R15 2.08269 0.00000 0.00000 0.00001 0.00001 2.08270 R16 1.83228 -0.00000 0.00000 -0.00000 -0.00000 1.83228 A1 1.94360 -0.00000 0.00001 -0.00001 0.00001 1.94361 A2 1.94056 -0.00000 -0.00002 -0.00004 -0.00005 1.94051 A3 1.94688 0.00002 0.00003 0.00009 0.00012 1.94700 A4 1.85816 -0.00000 -0.00001 -0.00004 -0.00005 1.85811 A5 1.88576 -0.00000 0.00000 0.00003 0.00004 1.88580 A6 1.88528 -0.00001 -0.00002 -0.00005 -0.00006 1.88522 A7 2.18302 0.00003 0.00004 0.00012 0.00017 2.18319 A8 2.02808 -0.00001 -0.00000 -0.00002 -0.00002 2.02806 A9 2.07197 -0.00002 -0.00004 -0.00010 -0.00015 2.07183 A10 2.16905 0.00011 0.00002 -0.00013 -0.00011 2.16894 A11 2.07057 0.00047 0.00013 0.00014 0.00026 2.07083 A12 2.03394 -0.00015 -0.00009 -0.00005 -0.00015 2.03380 A13 2.17241 0.00011 -0.00007 -0.00008 -0.00015 2.17226 A14 2.03427 -0.00013 0.00001 -0.00000 0.00001 2.03428 A15 2.06752 0.00045 0.00011 0.00010 0.00021 2.06773 A16 2.17061 0.00000 0.00001 0.00002 0.00002 2.17064 A17 2.09786 0.00001 -0.00001 0.00003 0.00002 2.09789 A18 2.01469 -0.00001 0.00001 -0.00005 -0.00004 2.01464 A19 1.89659 0.00001 0.00002 0.00002 0.00004 1.89662 A20 1.90834 -0.00001 0.00000 -0.00008 -0.00008 1.90827 A21 1.91883 0.00000 0.00001 0.00001 0.00002 1.91885 A22 1.92215 0.00000 0.00007 -0.00005 0.00002 1.92217 A23 1.94664 0.00000 -0.00004 0.00012 0.00008 1.94672 A24 1.87107 -0.00000 -0.00005 -0.00004 -0.00009 1.87098 A25 1.87652 -0.00000 0.00003 -0.00001 0.00002 1.87654 D1 2.09907 0.00001 -0.00004 -0.00007 -0.00011 2.09896 D2 -1.02581 0.00000 -0.00011 -0.00019 -0.00031 -1.02611 D3 -2.11497 -0.00000 -0.00005 -0.00016 -0.00021 -2.11518 D4 1.04334 -0.00000 -0.00013 -0.00028 -0.00040 1.04293 D5 -0.00931 -0.00000 -0.00007 -0.00018 -0.00025 -0.00955 D6 -3.13418 -0.00001 -0.00014 -0.00030 -0.00044 -3.13462 D7 3.05127 0.00172 0.00022 -0.00033 -0.00011 3.05116 D8 0.06375 -0.00173 -0.00019 0.00000 -0.00018 0.06356 D9 -0.10743 0.00173 0.00030 -0.00020 0.00009 -0.10734 D10 -3.09495 -0.00173 -0.00011 0.00013 0.00002 -3.09493 D11 -2.38761 -0.00693 -0.00000 0.00000 -0.00000 -2.38761 D12 0.60769 -0.00348 0.00043 0.00017 0.00060 0.60829 D13 0.60286 -0.00350 0.00042 -0.00032 0.00010 0.60296 D14 -2.68503 -0.00004 0.00085 -0.00014 0.00071 -2.68432 D15 3.02747 0.00174 0.00017 0.00006 0.00023 3.02770 D16 -0.12072 0.00174 0.00022 0.00024 0.00046 -0.12026 D17 0.03474 -0.00174 -0.00026 -0.00011 -0.00037 0.03437 D18 -3.11344 -0.00173 -0.00022 0.00007 -0.00014 -3.11358 D19 2.20172 0.00000 -0.00012 0.00016 0.00005 2.20177 D20 -1.98293 0.00000 -0.00002 0.00007 0.00005 -1.98288 D21 0.06676 -0.00000 -0.00008 -0.00001 -0.00009 0.06667 D22 -0.93356 0.00000 -0.00016 -0.00001 -0.00017 -0.93373 D23 1.16497 0.00000 -0.00006 -0.00010 -0.00016 1.16480 D24 -3.06852 -0.00001 -0.00012 -0.00019 -0.00031 -3.06883 D25 2.95680 -0.00000 0.00015 0.00011 0.00026 2.95706 D26 0.86685 0.00000 0.00010 0.00022 0.00032 0.86717 D27 -1.20838 0.00000 0.00014 0.00022 0.00037 -1.20802 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-7.062034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3413 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 1.467 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3406 -DE/DX = 0.0 ! ! R10 R(4,12) 1.092 -DE/DX = 0.0 ! ! R11 R(5,6) 1.497 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.36 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1859 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.548 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4648 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0463 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0778 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2003 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7152 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2772 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.635 -DE/DX = 0.0005 ! ! A12 A(4,3,13) 116.5363 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.4699 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.5553 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.4601 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 124.3671 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1988 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4332 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6664 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3401 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9408 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1311 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5342 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2045 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5169 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.2679 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.7743 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.179 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.7788 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.5333 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.5755 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.8248 -DE/DX = 0.0017 ! ! D8 D(1,2,3,13) 3.6524 -DE/DX = -0.0017 ! ! D9 D(14,2,3,4) -6.1551 -DE/DX = 0.0017 ! ! D10 D(14,2,3,13) -177.3274 -DE/DX = -0.0017 ! ! D11 D(2,3,4,5) -136.7999 -DE/DX = -0.0069 ! ! D12 D(2,3,4,12) 34.8181 -DE/DX = -0.0035 ! ! D13 D(13,3,4,5) 34.5411 -DE/DX = -0.0035 ! ! D14 D(13,3,4,12) -153.8409 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 173.461 -DE/DX = 0.0017 ! ! D16 D(3,4,5,11) -6.9165 -DE/DX = 0.0017 ! ! D17 D(12,4,5,6) 1.9904 -DE/DX = -0.0017 ! ! D18 D(12,4,5,11) -178.3871 -DE/DX = -0.0017 ! ! D19 D(4,5,6,7) 126.1495 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.6137 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.8252 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.4892 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.7477 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.8135 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4119 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6667 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.2353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02930250 RMS(Int)= 0.01081278 Iteration 2 RMS(Cart)= 0.00055807 RMS(Int)= 0.01080899 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.01080899 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01080899 Iteration 1 RMS(Cart)= 0.01481664 RMS(Int)= 0.00543034 Iteration 2 RMS(Cart)= 0.00747435 RMS(Int)= 0.00606830 Iteration 3 RMS(Cart)= 0.00375873 RMS(Int)= 0.00678821 Iteration 4 RMS(Cart)= 0.00188706 RMS(Int)= 0.00721993 Iteration 5 RMS(Cart)= 0.00094658 RMS(Int)= 0.00745072 Iteration 6 RMS(Cart)= 0.00047461 RMS(Int)= 0.00756964 Iteration 7 RMS(Cart)= 0.00023792 RMS(Int)= 0.00763001 Iteration 8 RMS(Cart)= 0.00011925 RMS(Int)= 0.00766045 Iteration 9 RMS(Cart)= 0.00005977 RMS(Int)= 0.00767576 Iteration 10 RMS(Cart)= 0.00002996 RMS(Int)= 0.00768344 Iteration 11 RMS(Cart)= 0.00001501 RMS(Int)= 0.00768729 Iteration 12 RMS(Cart)= 0.00000752 RMS(Int)= 0.00768922 Iteration 13 RMS(Cart)= 0.00000377 RMS(Int)= 0.00769019 Iteration 14 RMS(Cart)= 0.00000189 RMS(Int)= 0.00769068 Iteration 15 RMS(Cart)= 0.00000095 RMS(Int)= 0.00769092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463795 -0.089662 -0.134516 2 6 0 0.420964 0.469487 1.256955 3 6 0 -0.202581 -0.101302 2.298538 4 6 0 -0.109962 0.384847 3.679501 5 6 0 0.189271 -0.387561 4.733777 6 6 0 0.458850 0.131058 6.112018 7 8 0 -0.404540 -0.541834 7.031101 8 1 0 -0.105039 -0.322619 7.926879 9 1 0 1.515034 -0.058623 6.374062 10 1 0 0.307186 1.222400 6.139260 11 1 0 0.244111 -1.470673 4.622172 12 1 0 -0.099670 1.467857 3.819239 13 1 0 -0.645147 -1.088893 2.154751 14 1 0 0.930477 1.423039 1.409021 15 1 0 0.018818 0.606242 -0.859489 16 1 0 1.498685 -0.260842 -0.461968 17 1 0 -0.074837 -1.040916 -0.202556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500225 0.000000 3 C 2.522686 1.341456 0.000000 4 C 3.886011 2.481486 1.466962 0.000000 5 C 4.885119 3.588384 2.483119 1.340766 0.000000 6 C 6.250435 4.866991 3.877385 2.510995 1.497060 7 O 7.232188 5.919881 4.757312 3.489805 2.377838 8 H 8.084797 6.737359 5.633536 4.305898 3.207295 9 H 6.593001 5.259342 4.422886 3.177725 2.134569 10 H 6.411420 4.941329 4.094289 2.631715 2.140388 11 H 4.957977 3.888468 2.733860 2.111149 1.090227 12 H 4.286670 2.798768 2.187552 1.092036 2.088646 13 H 2.732940 2.090737 1.091730 2.187051 2.799909 14 H 2.211010 1.091783 2.097302 2.704706 3.857675 15 H 1.099032 2.158647 3.243881 4.546210 5.683425 16 H 1.098874 2.156283 3.246559 4.489590 5.359700 17 H 1.095280 2.158080 2.674820 4.135747 4.986382 6 7 8 9 10 6 C 0.000000 7 O 1.429314 0.000000 8 H 1.953846 0.969626 0.000000 9 H 1.104614 2.085655 2.259551 0.000000 10 H 1.102166 2.101060 2.398456 1.776245 0.000000 11 H 2.198020 2.662035 3.515825 2.584230 3.091630 12 H 2.712160 3.801035 4.480909 3.385931 2.368181 13 H 4.285679 4.912835 5.847765 4.850817 4.703756 14 H 4.899982 6.103342 6.826572 5.214275 4.775344 15 H 7.001523 7.984906 8.836198 7.416533 7.031735 16 H 6.667243 7.736104 8.540989 6.839040 6.869926 17 H 6.444547 7.258346 8.161163 6.836995 6.744418 11 12 13 14 15 11 H 0.000000 12 H 3.065591 0.000000 13 H 2.650415 3.099199 0.000000 14 H 4.378242 2.621519 3.057533 0.000000 15 H 5.866254 4.758877 3.521360 2.577677 0.000000 16 H 5.374581 4.885884 3.482657 2.580487 1.760642 17 H 4.854320 4.740189 2.425790 3.111095 1.775799 16 17 16 H 0.000000 17 H 1.775325 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.3934808 0.7888839 0.7752807 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0545921575 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.031972 0.002063 0.001314 Rot= 0.999983 -0.000424 -0.001509 -0.005603 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) = -309.824651719 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140945 0.000073240 -0.000137044 2 6 -0.006162563 0.004555394 -0.000919029 3 6 0.007310528 -0.008698120 0.000528209 4 6 0.010624012 0.004781995 -0.000481030 5 6 -0.007574961 -0.001558042 0.000892031 6 6 -0.000200088 -0.000008380 0.000098570 7 8 0.000084180 0.000078122 0.000003031 8 1 -0.000013015 -0.000000791 -0.000009003 9 1 -0.000057344 -0.000031162 -0.000079048 10 1 0.000001865 -0.000039237 0.000011911 11 1 -0.000235634 -0.000037881 0.000125839 12 1 -0.001778582 0.000227242 -0.000213953 13 1 -0.001645832 0.000539391 0.000211575 14 1 -0.000193084 0.000148146 -0.000137797 15 1 0.000040583 -0.000099861 0.000027508 16 1 -0.000079829 0.000041661 0.000089052 17 1 0.000020710 0.000028284 -0.000010823 ------------------------------------------------------------------- Cartesian Forces: Max 0.010624012 RMS 0.002772875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745694 RMS 0.001542649 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 33 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00289 0.01282 0.01758 Eigenvalues --- 0.01948 0.02855 0.03046 0.03259 0.06634 Eigenvalues --- 0.07001 0.07224 0.07793 0.11520 0.11747 Eigenvalues --- 0.12814 0.14027 0.14345 0.15638 0.16086 Eigenvalues --- 0.16282 0.16767 0.17101 0.17809 0.18397 Eigenvalues --- 0.20703 0.22278 0.24406 0.31758 0.32858 Eigenvalues --- 0.33608 0.33822 0.33857 0.34210 0.34304 Eigenvalues --- 0.34694 0.34974 0.35062 0.35954 0.36681 Eigenvalues --- 0.38343 0.53757 0.61629 0.627201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.48054718D-04 EMin= 2.26862084D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02946360 RMS(Int)= 0.00051798 Iteration 2 RMS(Cart)= 0.00065571 RMS(Int)= 0.00012785 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012785 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000976 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001039 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001072 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83501 0.00001 0.00000 -0.00016 -0.00016 2.83486 R2 2.07687 -0.00010 0.00000 -0.00041 -0.00041 2.07646 R3 2.07657 -0.00011 0.00000 -0.00008 -0.00008 2.07649 R4 2.06978 -0.00003 0.00000 -0.00013 -0.00013 2.06965 R5 2.53498 -0.00016 0.00000 -0.00193 -0.00193 2.53305 R6 2.06317 0.00002 0.00000 0.00010 0.00010 2.06327 R7 2.77216 0.00151 0.00000 0.00754 0.00754 2.77969 R8 2.06307 0.00015 0.00000 0.00035 0.00035 2.06342 R9 2.53368 -0.00004 0.00000 -0.00121 -0.00121 2.53247 R10 2.06365 0.00018 0.00000 0.00029 0.00029 2.06394 R11 2.82903 -0.00001 0.00000 0.00051 0.00051 2.82954 R12 2.06023 0.00001 0.00000 0.00011 0.00011 2.06034 R13 2.70101 -0.00008 0.00000 -0.00103 -0.00103 2.69999 R14 2.08742 -0.00007 0.00000 0.00008 0.00008 2.08750 R15 2.08279 -0.00004 0.00000 -0.00005 -0.00005 2.08274 R16 1.83233 -0.00001 0.00000 -0.00010 -0.00010 1.83223 A1 1.94364 0.00009 0.00000 0.00011 0.00011 1.94375 A2 1.94049 -0.00012 0.00000 -0.00059 -0.00059 1.93990 A3 1.94688 0.00002 0.00000 0.00050 0.00050 1.94738 A4 1.85811 0.00001 0.00000 -0.00005 -0.00005 1.85805 A5 1.88583 -0.00004 0.00000 0.00033 0.00033 1.88616 A6 1.88529 0.00003 0.00000 -0.00031 -0.00031 1.88498 A7 2.18322 -0.00011 0.00000 0.00023 0.00023 2.18345 A8 2.02794 -0.00003 0.00000 -0.00026 -0.00026 2.02767 A9 2.07191 0.00014 0.00000 0.00002 0.00002 2.07193 A10 2.16588 0.00065 0.00000 0.00287 0.00250 2.16838 A11 2.06131 0.00110 0.00000 0.00802 0.00766 2.06897 A12 2.03685 -0.00085 0.00000 -0.00159 -0.00199 2.03486 A13 2.16929 0.00065 0.00000 0.00216 0.00171 2.17100 A14 2.03724 -0.00082 0.00000 0.00028 -0.00019 2.03706 A15 2.05851 0.00106 0.00000 0.00748 0.00704 2.06555 A16 2.17066 -0.00009 0.00000 -0.00049 -0.00049 2.17017 A17 2.09794 0.00012 0.00000 0.00093 0.00093 2.09887 A18 2.01457 -0.00003 0.00000 -0.00045 -0.00045 2.01412 A19 1.89666 0.00014 0.00000 0.00016 0.00016 1.89682 A20 1.90825 -0.00012 0.00000 -0.00095 -0.00095 1.90730 A21 1.91878 -0.00000 0.00000 0.00005 0.00005 1.91883 A22 1.92217 -0.00000 0.00000 0.00024 0.00024 1.92241 A23 1.94673 -0.00005 0.00000 0.00071 0.00071 1.94744 A24 1.87103 0.00003 0.00000 -0.00025 -0.00025 1.87077 A25 1.87657 0.00001 0.00000 0.00010 0.00010 1.87667 D1 2.09894 -0.00006 0.00000 -0.00207 -0.00207 2.09686 D2 -1.02613 0.00008 0.00000 -0.00129 -0.00129 -1.02742 D3 -2.11519 -0.00007 0.00000 -0.00246 -0.00246 -2.11765 D4 1.04293 0.00007 0.00000 -0.00168 -0.00168 1.04125 D5 -0.00955 -0.00010 0.00000 -0.00292 -0.00292 -0.01248 D6 -3.13462 0.00004 0.00000 -0.00214 -0.00214 -3.13676 D7 3.02001 0.00247 0.00000 0.02654 0.02664 3.04665 D8 0.09468 -0.00247 0.00000 -0.02518 -0.02528 0.06941 D9 -0.13849 0.00233 0.00000 0.02573 0.02583 -0.11266 D10 -3.06382 -0.00262 0.00000 -0.02598 -0.02608 -3.08990 D11 -2.26195 -0.00875 0.00000 0.00000 0.00000 -2.26195 D12 0.67138 -0.00357 0.00000 0.05710 0.05707 0.72845 D13 0.66614 -0.00365 0.00000 0.05214 0.05208 0.71822 D14 -2.68371 0.00153 0.00000 0.10924 0.10915 -2.57457 D15 2.99651 0.00252 0.00000 0.03048 0.03057 3.02709 D16 -0.15144 0.00237 0.00000 0.02949 0.02958 -0.12187 D17 0.06552 -0.00250 0.00000 -0.02646 -0.02655 0.03897 D18 -3.08244 -0.00265 0.00000 -0.02746 -0.02755 -3.10998 D19 2.20176 -0.00007 0.00000 -0.00327 -0.00327 2.19849 D20 -1.98288 -0.00006 0.00000 -0.00345 -0.00345 -1.98633 D21 0.06667 -0.00009 0.00000 -0.00428 -0.00428 0.06239 D22 -0.93374 0.00007 0.00000 -0.00232 -0.00232 -0.93606 D23 1.16480 0.00008 0.00000 -0.00250 -0.00250 1.16230 D24 -3.06883 0.00005 0.00000 -0.00334 -0.00334 -3.07217 D25 2.95705 -0.00003 0.00000 0.00134 0.00134 2.95839 D26 0.86715 0.00003 0.00000 0.00227 0.00227 0.86942 D27 -1.20810 0.00002 0.00000 0.00197 0.00197 -1.20612 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.103221 0.001800 NO RMS Displacement 0.029332 0.001200 NO Predicted change in Energy=-1.798227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451246 -0.089420 -0.143686 2 6 0 0.441268 0.458468 1.252790 3 6 0 -0.178919 -0.106698 2.298121 4 6 0 -0.082560 0.383559 3.681616 5 6 0 0.217730 -0.384795 4.737739 6 6 0 0.453404 0.136185 6.121584 7 8 0 -0.411193 -0.555712 7.024434 8 1 0 -0.132166 -0.331486 7.925512 9 1 0 1.508801 -0.033287 6.400303 10 1 0 0.280238 1.224310 6.148135 11 1 0 0.298734 -1.466211 4.625046 12 1 0 -0.126245 1.465647 3.823238 13 1 0 -0.668653 -1.072029 2.154682 14 1 0 0.973501 1.399606 1.404770 15 1 0 0.009481 0.621316 -0.855787 16 1 0 1.477476 -0.278057 -0.488208 17 1 0 -0.106727 -1.029391 -0.211543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500142 0.000000 3 C 2.521869 1.340433 0.000000 4 C 3.891219 2.485800 1.470950 0.000000 5 C 4.895925 3.592482 2.487248 1.340126 0.000000 6 C 6.269330 4.879464 3.883001 2.510358 1.497328 7 O 7.234858 5.921750 4.753273 3.487788 2.377758 8 H 8.093881 6.743743 5.632072 4.303998 3.207361 9 H 6.629130 5.279995 4.436405 3.177649 2.134138 10 H 6.429785 4.957504 4.099392 2.631008 2.140641 11 H 4.965845 3.885462 2.736971 2.111183 1.090285 12 H 4.299792 2.818454 2.191124 1.092190 2.092550 13 H 2.739012 2.094697 1.091915 2.189468 2.816052 14 H 2.210805 1.091838 2.096449 2.707701 3.855381 15 H 1.098813 2.158485 3.242319 4.544560 5.687105 16 H 1.098831 2.155753 3.246019 4.500986 5.376698 17 H 1.095210 2.158308 2.674881 4.141702 5.001617 6 7 8 9 10 6 C 0.000000 7 O 1.428772 0.000000 8 H 1.953398 0.969574 0.000000 9 H 1.104657 2.085388 2.260079 0.000000 10 H 1.102138 2.101061 2.397842 1.776092 0.000000 11 H 2.198004 2.662718 3.516582 2.582455 3.091770 12 H 2.717693 3.796676 4.478658 3.400213 2.372471 13 H 4.295940 4.903810 5.842833 4.883195 4.703321 14 H 4.910710 6.109114 6.836611 5.224470 4.796963 15 H 7.008290 7.978737 8.833974 7.438233 7.035043 16 H 6.701468 7.751384 8.566474 6.892930 6.908801 17 H 6.463808 7.257854 8.166969 6.878857 6.758285 11 12 13 14 15 11 H 0.000000 12 H 3.069087 0.000000 13 H 2.682147 3.085139 0.000000 14 H 4.363301 2.657591 3.060722 0.000000 15 H 5.872050 4.756531 3.519973 2.577826 0.000000 16 H 5.380196 4.919450 3.495873 2.579129 1.760396 17 H 4.873172 4.743949 2.432406 3.111171 1.775778 16 17 16 H 0.000000 17 H 1.775034 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.4618884 0.7873212 0.7732753 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9119287548 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.02D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.016938 -0.002867 -0.001452 Rot= 1.000000 -0.000156 0.000311 0.000138 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) = -309.824843334 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102709 -0.000059874 -0.000190863 2 6 -0.005474294 0.004251989 -0.000950060 3 6 0.005122991 -0.007096307 0.001956461 4 6 0.007503502 0.003966797 -0.001525804 5 6 -0.006814818 -0.001212438 0.000803868 6 6 0.000289199 0.000051957 -0.000095684 7 8 -0.000119516 -0.000028116 0.000074033 8 1 0.000000183 -0.000005784 0.000014570 9 1 -0.000079387 0.000018329 -0.000003940 10 1 -0.000066082 -0.000017206 0.000013664 11 1 -0.000022254 0.000063994 -0.000039910 12 1 -0.000137438 -0.000047313 -0.000049840 13 1 -0.000152272 0.000137244 0.000004317 14 1 -0.000004630 -0.000043022 -0.000040050 15 1 -0.000029830 -0.000006227 -0.000025203 16 1 -0.000074968 0.000012056 0.000029908 17 1 -0.000043095 0.000013920 0.000024535 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503502 RMS 0.002225383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007267049 RMS 0.001252407 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 33 out of 51 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= -1.92D-04 DEPred=-1.80D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.5202D+00 4.6614D-01 Trust test= 1.07D+00 RLast= 1.55D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00289 0.01169 0.01752 Eigenvalues --- 0.01937 0.02828 0.03062 0.03260 0.06637 Eigenvalues --- 0.06999 0.07228 0.07796 0.11523 0.11757 Eigenvalues --- 0.13024 0.14046 0.14369 0.15657 0.16096 Eigenvalues --- 0.16290 0.16766 0.17103 0.17803 0.18364 Eigenvalues --- 0.20695 0.22280 0.24407 0.31760 0.32833 Eigenvalues --- 0.33608 0.33823 0.33854 0.34209 0.34313 Eigenvalues --- 0.34690 0.34981 0.35062 0.35974 0.36570 Eigenvalues --- 0.38339 0.53757 0.61678 0.627171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.06304196D-06 EMin= 2.26839935D-03 Quartic linear search produced a step of 0.12828. Iteration 1 RMS(Cart)= 0.00552237 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00001861 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001882 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83486 0.00016 -0.00002 0.00059 0.00057 2.83543 R2 2.07646 0.00002 -0.00005 0.00009 0.00003 2.07649 R3 2.07649 -0.00008 -0.00001 -0.00020 -0.00021 2.07627 R4 2.06965 0.00001 -0.00002 0.00005 0.00003 2.06968 R5 2.53305 0.00010 -0.00025 0.00019 -0.00006 2.53299 R6 2.06327 -0.00004 0.00001 -0.00015 -0.00014 2.06314 R7 2.77969 0.00020 0.00097 0.00003 0.00100 2.78069 R8 2.06342 -0.00005 0.00004 -0.00023 -0.00018 2.06324 R9 2.53247 -0.00027 -0.00016 -0.00046 -0.00062 2.53185 R10 2.06394 -0.00005 0.00004 -0.00017 -0.00014 2.06380 R11 2.82954 0.00001 0.00007 -0.00002 0.00004 2.82958 R12 2.06034 -0.00006 0.00001 -0.00017 -0.00016 2.06018 R13 2.69999 0.00014 -0.00013 0.00061 0.00048 2.70046 R14 2.08750 -0.00008 0.00001 -0.00031 -0.00030 2.08720 R15 2.08274 -0.00001 -0.00001 -0.00004 -0.00005 2.08269 R16 1.83223 0.00001 -0.00001 0.00003 0.00002 1.83224 A1 1.94375 0.00003 0.00001 -0.00006 -0.00005 1.94371 A2 1.93990 0.00001 -0.00008 0.00038 0.00031 1.94021 A3 1.94738 -0.00006 0.00006 -0.00049 -0.00043 1.94695 A4 1.85805 0.00000 -0.00001 0.00019 0.00018 1.85824 A5 1.88616 -0.00001 0.00004 -0.00023 -0.00019 1.88597 A6 1.88498 0.00003 -0.00004 0.00023 0.00019 1.88518 A7 2.18345 -0.00011 0.00003 -0.00059 -0.00057 2.18289 A8 2.02767 0.00001 -0.00003 0.00002 -0.00001 2.02767 A9 2.07193 0.00009 0.00000 0.00057 0.00058 2.07251 A10 2.16838 0.00030 0.00032 0.00064 0.00090 2.16928 A11 2.06897 0.00044 0.00098 -0.00057 0.00035 2.06932 A12 2.03486 -0.00024 -0.00025 0.00027 -0.00005 2.03482 A13 2.17100 0.00028 0.00022 0.00056 0.00072 2.17171 A14 2.03706 -0.00026 -0.00002 -0.00041 -0.00050 2.03656 A15 2.06555 0.00045 0.00090 -0.00032 0.00052 2.06607 A16 2.17017 -0.00002 -0.00006 -0.00010 -0.00016 2.17001 A17 2.09887 -0.00004 0.00012 -0.00041 -0.00029 2.09858 A18 2.01412 0.00006 -0.00006 0.00051 0.00045 2.01457 A19 1.89682 -0.00002 0.00002 -0.00020 -0.00018 1.89663 A20 1.90730 0.00004 -0.00012 0.00063 0.00051 1.90781 A21 1.91883 -0.00000 0.00001 -0.00016 -0.00016 1.91868 A22 1.92241 0.00001 0.00003 0.00010 0.00013 1.92255 A23 1.94744 -0.00004 0.00009 -0.00077 -0.00068 1.94676 A24 1.87077 0.00002 -0.00003 0.00044 0.00041 1.87118 A25 1.87667 0.00002 0.00001 -0.00005 -0.00003 1.87664 D1 2.09686 -0.00003 -0.00027 0.00122 0.00096 2.09782 D2 -1.02742 -0.00001 -0.00017 0.00092 0.00076 -1.02667 D3 -2.11765 0.00000 -0.00032 0.00167 0.00136 -2.11629 D4 1.04125 0.00002 -0.00022 0.00137 0.00116 1.04241 D5 -0.01248 0.00001 -0.00037 0.00190 0.00153 -0.01095 D6 -3.13676 0.00003 -0.00027 0.00160 0.00133 -3.13544 D7 3.04665 0.00192 0.00342 0.00267 0.00610 3.05275 D8 0.06941 -0.00183 -0.00324 0.00014 -0.00312 0.06629 D9 -0.11266 0.00190 0.00331 0.00297 0.00630 -0.10636 D10 -3.08990 -0.00185 -0.00335 0.00044 -0.00292 -3.09282 D11 -2.26195 -0.00727 0.00000 0.00000 0.00000 -2.26194 D12 0.72845 -0.00361 0.00732 -0.00139 0.00593 0.73438 D13 0.71822 -0.00353 0.00668 0.00241 0.00909 0.72731 D14 -2.57457 0.00013 0.01400 0.00103 0.01502 -2.55955 D15 3.02709 0.00184 0.00392 -0.00015 0.00378 3.03087 D16 -0.12187 0.00183 0.00379 0.00004 0.00384 -0.11802 D17 0.03897 -0.00182 -0.00341 0.00126 -0.00216 0.03681 D18 -3.10998 -0.00183 -0.00353 0.00145 -0.00210 -3.11208 D19 2.19849 -0.00003 -0.00042 -0.00021 -0.00063 2.19787 D20 -1.98633 -0.00001 -0.00044 0.00017 -0.00027 -1.98660 D21 0.06239 0.00003 -0.00055 0.00098 0.00043 0.06282 D22 -0.93606 -0.00003 -0.00030 -0.00039 -0.00068 -0.93675 D23 1.16230 0.00000 -0.00032 -0.00001 -0.00033 1.16197 D24 -3.07217 0.00004 -0.00043 0.00080 0.00038 -3.07179 D25 2.95839 0.00003 0.00017 -0.00078 -0.00061 2.95778 D26 0.86942 -0.00002 0.00029 -0.00149 -0.00120 0.86822 D27 -1.20612 -0.00002 0.00025 -0.00161 -0.00136 -1.20749 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.018022 0.001800 NO RMS Displacement 0.005519 0.001200 NO Predicted change in Energy=-3.540786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448714 -0.088960 -0.145400 2 6 0 0.445256 0.456817 1.252260 3 6 0 -0.173985 -0.108221 2.298181 4 6 0 -0.078484 0.382371 3.682178 5 6 0 0.222362 -0.384635 4.738707 6 6 0 0.452274 0.137406 6.123145 7 8 0 -0.412461 -0.557870 7.023664 8 1 0 -0.136499 -0.333013 7.925537 9 1 0 1.507368 -0.027487 6.405114 10 1 0 0.273874 1.224672 6.149145 11 1 0 0.308270 -1.465563 4.625779 12 1 0 -0.129313 1.464084 3.823720 13 1 0 -0.670283 -1.069945 2.153807 14 1 0 0.981679 1.395516 1.404073 15 1 0 0.008268 0.625038 -0.855078 16 1 0 1.472821 -0.282324 -0.493243 17 1 0 -0.114445 -1.025881 -0.212845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500445 0.000000 3 C 2.521748 1.340403 0.000000 4 C 3.892357 2.486836 1.471479 0.000000 5 C 4.898282 3.593472 2.487904 1.339799 0.000000 6 C 6.272632 4.881352 3.883669 2.509986 1.497349 7 O 7.235812 5.922362 4.752814 3.487280 2.377822 8 H 8.095805 6.744991 5.631968 4.303630 3.207386 9 H 6.635794 5.283421 4.438509 3.177623 2.134410 10 H 6.432534 4.959683 4.099647 2.630504 2.140527 11 H 4.967788 3.885222 2.737272 2.110645 1.090201 12 H 4.301160 2.820838 2.191212 1.092118 2.092520 13 H 2.738766 2.094808 1.091819 2.189832 2.819251 14 H 2.211014 1.091765 2.096715 2.709275 3.855553 15 H 1.098830 2.158733 3.242518 4.544569 5.688208 16 H 1.098717 2.156154 3.245663 4.503611 5.380281 17 H 1.095225 2.158284 2.674116 4.141941 5.004249 6 7 8 9 10 6 C 0.000000 7 O 1.429024 0.000000 8 H 1.953603 0.969582 0.000000 9 H 1.104500 2.085582 2.259941 0.000000 10 H 1.102111 2.100784 2.397990 1.776213 0.000000 11 H 2.198261 2.663308 3.516943 2.583008 3.091794 12 H 2.717659 3.795801 4.478226 3.401044 2.372230 13 H 4.298078 4.903488 5.843018 4.889018 4.703129 14 H 4.912510 6.110576 6.838686 5.226059 4.800613 15 H 7.009316 7.978148 8.833912 7.442007 7.034859 16 H 6.707778 7.754618 8.571367 6.903149 6.915911 17 H 6.466775 7.257748 8.167852 6.886541 6.759489 11 12 13 14 15 11 H 0.000000 12 H 3.068812 0.000000 13 H 2.687885 3.082622 0.000000 14 H 4.361037 2.663400 3.060976 0.000000 15 H 5.873704 4.755426 3.519486 2.577775 0.000000 16 H 5.381508 4.924728 3.495728 2.579956 1.760439 17 H 4.876914 4.742784 2.431448 3.111121 1.775684 16 17 16 H 0.000000 17 H 1.775081 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.4795659 0.7870046 0.7728724 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8843789001 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.03D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.003075 -0.000699 -0.000066 Rot= 1.000000 -0.000021 0.000069 -0.000032 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) = -309.824847128 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036419 -0.000029999 -0.000042569 2 6 -0.005390300 0.004037690 -0.001004906 3 6 0.004786954 -0.006728982 0.002006025 4 6 0.007245188 0.004031068 -0.001897166 5 6 -0.006628982 -0.001326584 0.000932017 6 6 0.000050979 0.000029955 -0.000008409 7 8 -0.000017892 -0.000021384 0.000008499 8 1 0.000000080 -0.000001586 0.000003732 9 1 -0.000018068 0.000000188 0.000005153 10 1 -0.000002563 -0.000000009 -0.000006013 11 1 0.000000797 0.000004893 -0.000001488 12 1 -0.000001824 0.000002158 -0.000015907 13 1 -0.000013433 0.000001315 0.000004605 14 1 -0.000005418 -0.000008714 -0.000003904 15 1 -0.000012052 -0.000000839 0.000001517 16 1 -0.000016101 0.000003054 0.000008642 17 1 -0.000013786 0.000007777 0.000010172 ------------------------------------------------------------------- Cartesian Forces: Max 0.007245188 RMS 0.002158022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007068749 RMS 0.001216316 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 33 out of 51 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= -3.79D-06 DEPred=-3.54D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.5202D+00 6.6866D-02 Trust test= 1.07D+00 RLast= 2.23D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00289 0.01130 0.01748 Eigenvalues --- 0.01932 0.02812 0.03059 0.03259 0.06621 Eigenvalues --- 0.06992 0.07216 0.07811 0.11520 0.11759 Eigenvalues --- 0.13053 0.14080 0.14309 0.15667 0.16095 Eigenvalues --- 0.16266 0.16762 0.17099 0.17784 0.18275 Eigenvalues --- 0.20575 0.22262 0.24390 0.31735 0.32741 Eigenvalues --- 0.33607 0.33823 0.33848 0.34210 0.34297 Eigenvalues --- 0.34693 0.34982 0.35064 0.35987 0.36493 Eigenvalues --- 0.38270 0.53756 0.61776 0.627201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.76945420D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06141 -0.06141 Iteration 1 RMS(Cart)= 0.00051023 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83543 0.00003 0.00004 0.00008 0.00012 2.83555 R2 2.07649 0.00000 0.00000 0.00001 0.00001 2.07649 R3 2.07627 -0.00002 -0.00001 -0.00004 -0.00006 2.07622 R4 2.06968 -0.00000 0.00000 -0.00000 -0.00000 2.06967 R5 2.53299 -0.00000 -0.00000 -0.00002 -0.00002 2.53298 R6 2.06314 -0.00001 -0.00001 -0.00003 -0.00004 2.06310 R7 2.78069 0.00003 0.00006 0.00005 0.00011 2.78080 R8 2.06324 0.00000 -0.00001 0.00001 0.00000 2.06324 R9 2.53185 0.00000 -0.00004 0.00003 -0.00001 2.53184 R10 2.06380 0.00000 -0.00001 0.00001 0.00001 2.06381 R11 2.82958 0.00001 0.00000 0.00002 0.00003 2.82961 R12 2.06018 -0.00000 -0.00001 -0.00000 -0.00001 2.06017 R13 2.70046 0.00003 0.00003 0.00007 0.00010 2.70057 R14 2.08720 -0.00002 -0.00002 -0.00004 -0.00006 2.08714 R15 2.08269 0.00000 -0.00000 -0.00000 -0.00001 2.08268 R16 1.83224 0.00000 0.00000 0.00000 0.00001 1.83225 A1 1.94371 -0.00000 -0.00000 -0.00004 -0.00005 1.94366 A2 1.94021 0.00000 0.00002 0.00007 0.00009 1.94029 A3 1.94695 -0.00002 -0.00003 -0.00014 -0.00017 1.94678 A4 1.85824 0.00001 0.00001 0.00009 0.00011 1.85834 A5 1.88597 -0.00000 -0.00001 -0.00006 -0.00007 1.88590 A6 1.88518 0.00001 0.00001 0.00010 0.00011 1.88529 A7 2.18289 -0.00004 -0.00003 -0.00019 -0.00023 2.18266 A8 2.02767 0.00002 -0.00000 0.00008 0.00008 2.02775 A9 2.07251 0.00002 0.00004 0.00011 0.00014 2.07265 A10 2.16928 0.00015 0.00006 0.00001 0.00007 2.16934 A11 2.06932 0.00044 0.00002 0.00002 0.00004 2.06936 A12 2.03482 -0.00015 -0.00000 -0.00003 -0.00003 2.03478 A13 2.17171 0.00016 0.00004 0.00011 0.00016 2.17187 A14 2.03656 -0.00016 -0.00003 -0.00016 -0.00019 2.03637 A15 2.06607 0.00042 0.00003 0.00003 0.00006 2.06613 A16 2.17001 0.00000 -0.00001 -0.00000 -0.00001 2.17000 A17 2.09858 -0.00000 -0.00002 0.00003 0.00001 2.09859 A18 2.01457 0.00000 0.00003 -0.00003 0.00000 2.01457 A19 1.89663 -0.00002 -0.00001 -0.00013 -0.00014 1.89650 A20 1.90781 0.00002 0.00003 0.00009 0.00012 1.90793 A21 1.91868 -0.00000 -0.00001 -0.00002 -0.00003 1.91865 A22 1.92255 -0.00000 0.00001 -0.00006 -0.00005 1.92249 A23 1.94676 0.00001 -0.00004 0.00007 0.00003 1.94679 A24 1.87118 0.00000 0.00003 0.00005 0.00008 1.87126 A25 1.87664 0.00000 -0.00000 0.00002 0.00001 1.87665 D1 2.09782 -0.00001 0.00006 0.00003 0.00009 2.09790 D2 -1.02667 -0.00001 0.00005 0.00006 0.00011 -1.02656 D3 -2.11629 0.00000 0.00008 0.00016 0.00025 -2.11604 D4 1.04241 0.00000 0.00007 0.00019 0.00026 1.04268 D5 -0.01095 0.00001 0.00009 0.00024 0.00033 -0.01062 D6 -3.13544 0.00001 0.00008 0.00027 0.00035 -3.13509 D7 3.05275 0.00177 0.00037 0.00005 0.00043 3.05317 D8 0.06629 -0.00176 -0.00019 0.00003 -0.00016 0.06612 D9 -0.10636 0.00177 0.00039 0.00002 0.00041 -0.10595 D10 -3.09282 -0.00176 -0.00018 -0.00001 -0.00018 -3.09300 D11 -2.26194 -0.00707 0.00000 0.00000 -0.00000 -2.26195 D12 0.73438 -0.00355 0.00036 -0.00013 0.00024 0.73462 D13 0.72731 -0.00355 0.00056 0.00002 0.00058 0.72789 D14 -2.55955 -0.00004 0.00092 -0.00010 0.00082 -2.55873 D15 3.03087 0.00177 0.00023 0.00003 0.00026 3.03113 D16 -0.11802 0.00176 0.00024 0.00003 0.00026 -0.11776 D17 0.03681 -0.00176 -0.00013 0.00017 0.00004 0.03684 D18 -3.11208 -0.00176 -0.00013 0.00017 0.00004 -3.11204 D19 2.19787 0.00000 -0.00004 0.00020 0.00016 2.19803 D20 -1.98660 -0.00000 -0.00002 0.00010 0.00009 -1.98651 D21 0.06282 0.00000 0.00003 0.00021 0.00023 0.06306 D22 -0.93675 0.00000 -0.00004 0.00020 0.00016 -0.93659 D23 1.16197 -0.00000 -0.00002 0.00010 0.00008 1.16206 D24 -3.07179 0.00000 0.00002 0.00021 0.00023 -3.07156 D25 2.95778 0.00000 -0.00004 -0.00013 -0.00017 2.95761 D26 0.86822 0.00000 -0.00007 -0.00013 -0.00020 0.86802 D27 -1.20749 -0.00001 -0.00008 -0.00019 -0.00028 -1.20776 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-7.655446D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5004 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3404 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4715 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0918 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3398 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0921 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4973 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3663 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1657 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.552 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4692 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0582 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0127 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0703 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.1767 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2904 -DE/DX = 0.0002 ! ! A11 A(2,3,13) 118.5635 -DE/DX = 0.0004 ! ! A12 A(4,3,13) 116.5864 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.4301 -DE/DX = 0.0002 ! ! A14 A(3,4,12) 116.6861 -DE/DX = -0.0002 ! ! A15 A(5,4,12) 118.3772 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 124.3326 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2398 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4265 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6691 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3093 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.932 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1539 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.541 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2109 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5233 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.1961 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.8236 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2544 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.7259 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.6275 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.6472 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 174.9096 -DE/DX = 0.0018 ! ! D8 D(1,2,3,13) 3.798 -DE/DX = -0.0018 ! ! D9 D(14,2,3,4) -6.0938 -DE/DX = 0.0018 ! ! D10 D(14,2,3,13) -177.2054 -DE/DX = -0.0018 ! ! D11 D(2,3,4,5) -129.5999 -DE/DX = -0.0071 ! ! D12 D(2,3,4,12) 42.0771 -DE/DX = -0.0036 ! ! D13 D(13,3,4,5) 41.6717 -DE/DX = -0.0036 ! ! D14 D(13,3,4,12) -146.6513 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 173.656 -DE/DX = 0.0018 ! ! D16 D(3,4,5,11) -6.7621 -DE/DX = 0.0018 ! ! D17 D(12,4,5,6) 2.109 -DE/DX = -0.0018 ! ! D18 D(12,4,5,11) -178.3091 -DE/DX = -0.0018 ! ! D19 D(4,5,6,7) 125.9284 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.8237 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.5995 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.6716 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.5762 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.0005 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4683 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.7455 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02923986 RMS(Int)= 0.01080844 Iteration 2 RMS(Cart)= 0.00054657 RMS(Int)= 0.01080466 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.01080466 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01080466 Iteration 1 RMS(Cart)= 0.01477065 RMS(Int)= 0.00542392 Iteration 2 RMS(Cart)= 0.00744483 RMS(Int)= 0.00606102 Iteration 3 RMS(Cart)= 0.00374082 RMS(Int)= 0.00677946 Iteration 4 RMS(Cart)= 0.00187656 RMS(Int)= 0.00720995 Iteration 5 RMS(Cart)= 0.00094056 RMS(Int)= 0.00743988 Iteration 6 RMS(Cart)= 0.00047122 RMS(Int)= 0.00755826 Iteration 7 RMS(Cart)= 0.00023603 RMS(Int)= 0.00761831 Iteration 8 RMS(Cart)= 0.00011821 RMS(Int)= 0.00764857 Iteration 9 RMS(Cart)= 0.00005920 RMS(Int)= 0.00766377 Iteration 10 RMS(Cart)= 0.00002965 RMS(Int)= 0.00767140 Iteration 11 RMS(Cart)= 0.00001485 RMS(Int)= 0.00767522 Iteration 12 RMS(Cart)= 0.00000744 RMS(Int)= 0.00767713 Iteration 13 RMS(Cart)= 0.00000372 RMS(Int)= 0.00767809 Iteration 14 RMS(Cart)= 0.00000186 RMS(Int)= 0.00767857 Iteration 15 RMS(Cart)= 0.00000093 RMS(Int)= 0.00767881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478713 -0.101863 -0.122854 2 6 0 0.438994 0.452883 1.270821 3 6 0 -0.245165 -0.080636 2.292790 4 6 0 -0.156684 0.394434 3.682729 5 6 0 0.201198 -0.373126 4.721054 6 6 0 0.460172 0.142522 6.102796 7 8 0 -0.353638 -0.587455 7.023372 8 1 0 -0.055375 -0.363081 7.918267 9 1 0 1.528388 0.007145 6.349031 10 1 0 0.249910 1.223581 6.145835 11 1 0 0.315805 -1.449872 4.594206 12 1 0 -0.203779 1.474335 3.838745 13 1 0 -0.745012 -1.037805 2.131301 14 1 0 1.005508 1.370722 1.440161 15 1 0 0.096739 0.624379 -0.853908 16 1 0 1.507931 -0.338035 -0.426762 17 1 0 -0.118287 -1.016126 -0.208839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500549 0.000000 3 C 2.521861 1.340574 0.000000 4 C 3.890051 2.485066 1.471547 0.000000 5 C 4.859428 3.555693 2.486213 1.339905 0.000000 6 C 6.230472 4.841979 3.881166 2.510118 1.497388 7 O 7.210904 5.899357 4.758890 3.487519 2.377908 8 H 8.063070 6.715560 5.635760 4.303937 3.207507 9 H 6.557361 5.212838 4.427899 3.177833 2.134560 10 H 6.411366 4.939180 4.097809 2.630532 2.140525 11 H 4.908597 3.831520 2.736057 2.110805 1.090233 12 H 4.317923 2.837386 2.193086 1.092129 2.087005 13 H 2.730330 2.089127 1.091833 2.191887 2.836183 14 H 2.211116 1.091807 2.097045 2.707940 3.801602 15 H 1.098987 2.158940 3.242785 4.549525 5.664462 16 H 1.098830 2.156377 3.245853 4.493926 5.311195 17 H 1.095299 2.158227 2.673834 4.139500 4.981904 6 7 8 9 10 6 C 0.000000 7 O 1.429200 0.000000 8 H 1.953806 0.969609 0.000000 9 H 1.104556 2.085738 2.260061 0.000000 10 H 1.102158 2.100998 2.398377 1.776375 0.000000 11 H 2.198273 2.663224 3.516855 2.583150 3.091803 12 H 2.709333 3.796747 4.476676 3.384462 2.364610 13 H 4.314906 4.928321 5.866841 4.904030 4.713834 14 H 4.852425 6.070747 6.789506 5.121498 4.768222 15 H 6.982837 7.982664 8.828888 7.369731 7.027013 16 H 6.630525 7.683237 8.490233 6.784610 6.871702 17 H 6.443122 7.248726 8.153544 6.838442 6.747870 11 12 13 14 15 11 H 0.000000 12 H 3.064584 0.000000 13 H 2.713122 3.085312 0.000000 14 H 4.287125 2.688180 3.056632 0.000000 15 H 5.833734 4.778465 3.518931 2.577915 0.000000 16 H 5.278964 4.940565 3.479815 2.580249 1.760727 17 H 4.842088 4.753172 2.422707 3.111135 1.775840 16 17 16 H 0.000000 17 H 1.775355 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.9159925 0.7927174 0.7802409 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1470739253 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.11D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.030873 0.002019 0.000549 Rot= 0.999983 -0.000419 -0.001491 -0.005694 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) = -309.822853935 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167291 0.000094482 -0.000171170 2 6 -0.005816875 0.004945872 -0.001032621 3 6 0.006907660 -0.009839176 0.000876215 4 6 0.010767942 0.005895028 -0.000782231 5 6 -0.007453382 -0.001976834 0.000977375 6 6 -0.000231667 -0.000007980 0.000108962 7 8 0.000079448 0.000076522 0.000009462 8 1 -0.000014473 -0.000001395 -0.000006117 9 1 -0.000056900 -0.000036015 -0.000085211 10 1 0.000005446 -0.000041781 0.000013924 11 1 -0.000205118 -0.000037822 0.000117204 12 1 -0.001906028 0.000135555 -0.000140953 13 1 -0.001717048 0.000685089 0.000127961 14 1 -0.000160896 0.000132060 -0.000128664 15 1 0.000029405 -0.000108183 0.000024476 16 1 -0.000079875 0.000052749 0.000097745 17 1 0.000019651 0.000031828 -0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.010767942 RMS 0.002882668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008747156 RMS 0.001546634 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 34 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00289 0.01134 0.01750 Eigenvalues --- 0.01931 0.02844 0.03058 0.03262 0.06621 Eigenvalues --- 0.06994 0.07216 0.07811 0.11514 0.11747 Eigenvalues --- 0.12951 0.14047 0.14284 0.15643 0.16086 Eigenvalues --- 0.16255 0.16764 0.17097 0.17774 0.18274 Eigenvalues --- 0.20572 0.22260 0.24393 0.31735 0.32739 Eigenvalues --- 0.33607 0.33823 0.33848 0.34210 0.34297 Eigenvalues --- 0.34692 0.34982 0.35063 0.35987 0.36483 Eigenvalues --- 0.38270 0.53756 0.61773 0.627191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.67066036D-04 EMin= 2.26843142D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04041723 RMS(Int)= 0.00085295 Iteration 2 RMS(Cart)= 0.00113774 RMS(Int)= 0.00019401 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00019401 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000903 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000961 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000992 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83563 0.00002 0.00000 0.00121 0.00121 2.83684 R2 2.07678 -0.00010 0.00000 -0.00034 -0.00034 2.07644 R3 2.07649 -0.00011 0.00000 -0.00070 -0.00070 2.07579 R4 2.06982 -0.00004 0.00000 -0.00013 -0.00013 2.06968 R5 2.53332 -0.00017 0.00000 -0.00209 -0.00209 2.53123 R6 2.06322 0.00001 0.00000 -0.00034 -0.00034 2.06288 R7 2.78082 0.00155 0.00000 0.00911 0.00911 2.78993 R8 2.06326 0.00017 0.00000 0.00027 0.00027 2.06354 R9 2.53205 -0.00006 0.00000 -0.00179 -0.00179 2.53027 R10 2.06383 0.00020 0.00000 0.00027 0.00027 2.06410 R11 2.82965 -0.00000 0.00000 0.00075 0.00075 2.83040 R12 2.06024 0.00000 0.00000 -0.00013 -0.00013 2.06011 R13 2.70080 -0.00007 0.00000 0.00008 0.00008 2.70088 R14 2.08731 -0.00007 0.00000 -0.00062 -0.00062 2.08669 R15 2.08278 -0.00004 0.00000 -0.00015 -0.00015 2.08263 R16 1.83230 -0.00001 0.00000 -0.00005 -0.00005 1.83225 A1 1.94370 0.00010 0.00000 -0.00031 -0.00031 1.94339 A2 1.94027 -0.00013 0.00000 0.00034 0.00034 1.94061 A3 1.94666 0.00002 0.00000 -0.00121 -0.00121 1.94545 A4 1.85835 0.00001 0.00000 0.00091 0.00091 1.85926 A5 1.88592 -0.00004 0.00000 -0.00036 -0.00036 1.88557 A6 1.88537 0.00004 0.00000 0.00074 0.00074 1.88611 A7 2.18269 -0.00012 0.00000 -0.00207 -0.00207 2.18062 A8 2.02763 -0.00002 0.00000 0.00038 0.00038 2.02801 A9 2.07274 0.00014 0.00000 0.00167 0.00167 2.07441 A10 2.16626 0.00066 0.00000 0.00459 0.00394 2.17020 A11 2.05984 0.00108 0.00000 0.00736 0.00672 2.06655 A12 2.03784 -0.00082 0.00000 0.00028 -0.00039 2.03745 A13 2.16890 0.00065 0.00000 0.00413 0.00350 2.17239 A14 2.03931 -0.00078 0.00000 0.00034 -0.00031 2.03900 A15 2.05697 0.00104 0.00000 0.00721 0.00659 2.06356 A16 2.17002 -0.00009 0.00000 -0.00066 -0.00066 2.16936 A17 2.09864 0.00011 0.00000 0.00078 0.00078 2.09942 A18 2.01450 -0.00002 0.00000 -0.00013 -0.00013 2.01437 A19 1.89653 0.00014 0.00000 -0.00100 -0.00100 1.89553 A20 1.90791 -0.00013 0.00000 0.00024 0.00024 1.90815 A21 1.91858 -0.00000 0.00000 -0.00019 -0.00019 1.91839 A22 1.92249 -0.00000 0.00000 -0.00001 -0.00001 1.92248 A23 1.94679 -0.00005 0.00000 0.00032 0.00032 1.94711 A24 1.87131 0.00003 0.00000 0.00067 0.00067 1.87197 A25 1.87668 0.00002 0.00000 0.00013 0.00013 1.87681 D1 2.09788 -0.00007 0.00000 -0.00172 -0.00172 2.09616 D2 -1.02658 0.00008 0.00000 -0.00086 -0.00086 -1.02744 D3 -2.11605 -0.00007 0.00000 -0.00056 -0.00056 -2.11661 D4 1.04267 0.00008 0.00000 0.00030 0.00030 1.04297 D5 -0.01062 -0.00010 0.00000 -0.00022 -0.00022 -0.01084 D6 -3.13509 0.00005 0.00000 0.00065 0.00065 -3.13444 D7 3.02205 0.00255 0.00000 0.03838 0.03849 3.06053 D8 0.09722 -0.00247 0.00000 -0.02964 -0.02974 0.06748 D9 -0.13708 0.00240 0.00000 0.03749 0.03759 -0.09949 D10 -3.06191 -0.00262 0.00000 -0.03053 -0.03064 -3.09255 D11 -2.13628 -0.00875 0.00000 0.00000 0.00000 -2.13628 D12 0.79764 -0.00350 0.00000 0.06737 0.06733 0.86497 D13 0.79104 -0.00357 0.00000 0.06804 0.06799 0.85903 D14 -2.55822 0.00167 0.00000 0.13540 0.13532 -2.42290 D15 2.99997 0.00259 0.00000 0.03847 0.03857 3.03854 D16 -0.14892 0.00244 0.00000 0.03746 0.03756 -0.11136 D17 0.06797 -0.00250 0.00000 -0.02877 -0.02887 0.03911 D18 -3.08091 -0.00265 0.00000 -0.02978 -0.02988 -3.11079 D19 2.19802 -0.00007 0.00000 -0.00268 -0.00268 2.19534 D20 -1.98652 -0.00006 0.00000 -0.00315 -0.00315 -1.98967 D21 0.06306 -0.00009 0.00000 -0.00231 -0.00231 0.06075 D22 -0.93660 0.00007 0.00000 -0.00172 -0.00172 -0.93832 D23 1.16205 0.00008 0.00000 -0.00219 -0.00219 1.15986 D24 -3.07156 0.00005 0.00000 -0.00135 -0.00135 -3.07291 D25 2.95760 -0.00004 0.00000 -0.00005 -0.00005 2.95754 D26 0.86801 0.00003 0.00000 0.00027 0.00027 0.86829 D27 -1.20784 0.00002 0.00000 -0.00076 -0.00076 -1.20860 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.137342 0.001800 NO RMS Displacement 0.040103 0.001200 NO Predicted change in Energy=-2.435358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461386 -0.101144 -0.136021 2 6 0 0.466895 0.437738 1.265103 3 6 0 -0.212207 -0.089225 2.292383 4 6 0 -0.121312 0.391792 3.685230 5 6 0 0.238301 -0.368047 4.727408 6 6 0 0.451765 0.150655 6.116199 7 8 0 -0.361159 -0.606247 7.015640 8 1 0 -0.089999 -0.376929 7.917846 9 1 0 1.517312 0.045134 6.386004 10 1 0 0.208977 1.224877 6.157170 11 1 0 0.388483 -1.440299 4.600216 12 1 0 -0.234106 1.466576 3.843900 13 1 0 -0.768552 -1.014252 2.127404 14 1 0 1.063062 1.336581 1.433378 15 1 0 0.084732 0.644457 -0.849871 16 1 0 1.476226 -0.363483 -0.464498 17 1 0 -0.164390 -0.996178 -0.218747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501190 0.000000 3 C 2.520122 1.339468 0.000000 4 C 3.896726 2.491006 1.476367 0.000000 5 C 4.875853 3.562176 2.491996 1.338959 0.000000 6 C 6.257296 4.859607 3.888441 2.509219 1.497785 7 O 7.216505 5.902902 4.753804 3.485002 2.377414 8 H 8.077429 6.725534 5.634141 4.301971 3.207297 9 H 6.608569 5.242246 4.446011 3.177962 2.134836 10 H 6.436326 4.961697 4.103759 2.629375 2.140674 11 H 4.922458 3.828335 2.740861 2.110367 1.090164 12 H 4.333731 2.863583 2.197316 1.092273 2.090358 13 H 2.733058 2.092407 1.091977 2.196065 2.862055 14 H 2.211804 1.091627 2.096932 2.714075 3.799555 15 H 1.098805 2.159142 3.240405 4.546804 5.670519 16 H 1.098461 2.156901 3.244444 4.510300 5.337449 17 H 1.095229 2.157880 2.670323 4.143592 5.002115 6 7 8 9 10 6 C 0.000000 7 O 1.429244 0.000000 8 H 1.953915 0.969583 0.000000 9 H 1.104227 2.085519 2.260116 0.000000 10 H 1.102079 2.101199 2.398989 1.776485 0.000000 11 H 2.198487 2.663057 3.516585 2.582596 3.091843 12 H 2.713929 3.791130 4.473960 3.398567 2.367691 13 H 4.330898 4.922122 5.864796 4.948045 4.712566 14 H 4.869181 6.079855 6.805439 5.138355 4.801683 15 H 6.993189 7.976800 8.828738 7.400632 7.032137 16 H 6.679778 7.706320 8.527422 6.862801 6.926420 17 H 6.467335 7.247559 8.160463 6.894577 6.762012 11 12 13 14 15 11 H 0.000000 12 H 3.067499 0.000000 13 H 2.763158 3.063740 0.000000 14 H 4.265558 2.740467 3.059885 0.000000 15 H 5.843109 4.775879 3.513343 2.578640 0.000000 16 H 5.290940 4.983637 3.490055 2.581250 1.760883 17 H 4.870864 4.751328 2.422759 3.110935 1.775405 16 17 16 H 0.000000 17 H 1.775476 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.0435305 0.7903300 0.7771696 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9419350966 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.14D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.022420 -0.004243 -0.001570 Rot= 1.000000 -0.000178 0.000397 0.000211 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) = -309.823112458 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153781 0.000144828 0.000183483 2 6 -0.004956380 0.004048767 -0.001304023 3 6 0.004415837 -0.007176151 0.002229642 4 6 0.007252410 0.004602378 -0.001974606 5 6 -0.006273023 -0.001654348 0.000863555 6 6 -0.000189421 -0.000151617 0.000016173 7 8 0.000058972 0.000111345 -0.000040107 8 1 -0.000000265 0.000009012 -0.000013499 9 1 0.000090309 0.000017985 -0.000011845 10 1 0.000006288 -0.000003323 0.000044961 11 1 0.000015270 0.000004357 -0.000011836 12 1 -0.000277159 -0.000023686 -0.000084265 13 1 -0.000210335 0.000123716 0.000167689 14 1 0.000044252 0.000016018 0.000039114 15 1 0.000055022 -0.000003684 -0.000009535 16 1 0.000066028 -0.000019227 -0.000039567 17 1 0.000055976 -0.000046370 -0.000055333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252410 RMS 0.002167037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006783612 RMS 0.001169088 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 34 out of 51 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= -2.59D-04 DEPred=-2.44D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.5202D+00 5.7761D-01 Trust test= 1.06D+00 RLast= 1.93D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00289 0.01024 0.01750 Eigenvalues --- 0.01940 0.02809 0.03054 0.03259 0.06623 Eigenvalues --- 0.07002 0.07215 0.07816 0.11519 0.11760 Eigenvalues --- 0.13024 0.14067 0.14358 0.15664 0.16096 Eigenvalues --- 0.16270 0.16762 0.17096 0.17786 0.18302 Eigenvalues --- 0.20612 0.22262 0.24387 0.31738 0.32768 Eigenvalues --- 0.33607 0.33825 0.33850 0.34210 0.34294 Eigenvalues --- 0.34696 0.34989 0.35064 0.36010 0.36591 Eigenvalues --- 0.38276 0.53756 0.61785 0.627181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.71633639D-06 EMin= 2.26848519D-03 Quartic linear search produced a step of 0.14533. Iteration 1 RMS(Cart)= 0.00536962 RMS(Int)= 0.00003785 Iteration 2 RMS(Cart)= 0.00002393 RMS(Int)= 0.00003286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003286 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000222 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83684 -0.00010 0.00018 -0.00053 -0.00035 2.83648 R2 2.07644 -0.00002 -0.00005 0.00001 -0.00004 2.07640 R3 2.07579 0.00008 -0.00010 0.00031 0.00021 2.07600 R4 2.06968 0.00001 -0.00002 0.00005 0.00004 2.06972 R5 2.53123 0.00006 -0.00030 0.00015 -0.00015 2.53107 R6 2.06288 0.00004 -0.00005 0.00017 0.00012 2.06299 R7 2.78993 -0.00015 0.00132 -0.00088 0.00045 2.79038 R8 2.06354 -0.00002 0.00004 -0.00009 -0.00005 2.06349 R9 2.53027 -0.00008 -0.00026 -0.00013 -0.00039 2.52988 R10 2.06410 -0.00001 0.00004 -0.00014 -0.00010 2.06399 R11 2.83040 -0.00001 0.00011 -0.00010 0.00001 2.83041 R12 2.06011 -0.00000 -0.00002 -0.00003 -0.00005 2.06006 R13 2.70088 -0.00013 0.00001 -0.00041 -0.00040 2.70048 R14 2.08669 0.00008 -0.00009 0.00037 0.00028 2.08696 R15 2.08263 -0.00000 -0.00002 0.00004 0.00002 2.08265 R16 1.83225 -0.00001 -0.00001 -0.00002 -0.00003 1.83222 A1 1.94339 0.00001 -0.00005 0.00009 0.00005 1.94344 A2 1.94061 -0.00002 0.00005 -0.00026 -0.00021 1.94040 A3 1.94545 0.00011 -0.00018 0.00095 0.00078 1.94623 A4 1.85926 -0.00004 0.00013 -0.00058 -0.00045 1.85881 A5 1.88557 -0.00001 -0.00005 0.00031 0.00026 1.88582 A6 1.88611 -0.00006 0.00011 -0.00059 -0.00049 1.88562 A7 2.18062 0.00020 -0.00030 0.00141 0.00111 2.18174 A8 2.02801 -0.00008 0.00006 -0.00030 -0.00024 2.02777 A9 2.07441 -0.00013 0.00024 -0.00109 -0.00085 2.07356 A10 2.17020 0.00012 0.00057 -0.00024 0.00023 2.17043 A11 2.06655 0.00062 0.00098 0.00117 0.00204 2.06860 A12 2.03745 -0.00032 -0.00006 -0.00093 -0.00109 2.03636 A13 2.17239 0.00003 0.00051 -0.00091 -0.00051 2.17188 A14 2.03900 -0.00019 -0.00005 0.00024 0.00008 2.03908 A15 2.06356 0.00057 0.00096 0.00082 0.00167 2.06524 A16 2.16936 -0.00000 -0.00010 0.00015 0.00005 2.16941 A17 2.09942 -0.00001 0.00011 -0.00036 -0.00024 2.09918 A18 2.01437 0.00001 -0.00002 0.00022 0.00020 2.01457 A19 1.89553 0.00009 -0.00015 0.00051 0.00037 1.89589 A20 1.90815 -0.00005 0.00003 -0.00023 -0.00020 1.90795 A21 1.91839 0.00002 -0.00003 0.00014 0.00011 1.91850 A22 1.92248 0.00002 -0.00000 0.00037 0.00037 1.92285 A23 1.94711 -0.00007 0.00005 -0.00034 -0.00029 1.94682 A24 1.87197 -0.00001 0.00010 -0.00046 -0.00036 1.87161 A25 1.87681 -0.00002 0.00002 -0.00004 -0.00002 1.87679 D1 2.09616 0.00005 -0.00025 0.00091 0.00066 2.09682 D2 -1.02744 0.00003 -0.00012 -0.00104 -0.00116 -1.02860 D3 -2.11661 -0.00001 -0.00008 0.00008 -0.00000 -2.11662 D4 1.04297 -0.00002 0.00004 -0.00187 -0.00183 1.04114 D5 -0.01084 -0.00003 -0.00003 -0.00020 -0.00023 -0.01107 D6 -3.13444 -0.00004 0.00009 -0.00215 -0.00206 -3.13650 D7 3.06053 0.00172 0.00559 -0.00067 0.00494 3.06548 D8 0.06748 -0.00173 -0.00432 -0.00068 -0.00502 0.06245 D9 -0.09949 0.00174 0.00546 0.00134 0.00682 -0.09267 D10 -3.09255 -0.00171 -0.00445 0.00133 -0.00315 -3.09569 D11 -2.13628 -0.00678 0.00000 0.00000 -0.00000 -2.13628 D12 0.86497 -0.00328 0.00979 0.00132 0.01110 0.87607 D13 0.85903 -0.00332 0.00988 0.00017 0.01004 0.86907 D14 -2.42290 0.00019 0.01967 0.00149 0.02114 -2.40176 D15 3.03854 0.00174 0.00561 -0.00040 0.00523 3.04377 D16 -0.11136 0.00175 0.00546 0.00166 0.00714 -0.10422 D17 0.03911 -0.00176 -0.00420 -0.00169 -0.00590 0.03320 D18 -3.11079 -0.00174 -0.00434 0.00036 -0.00400 -3.11479 D19 2.19534 -0.00002 -0.00039 0.00023 -0.00016 2.19517 D20 -1.98967 0.00003 -0.00046 0.00084 0.00038 -1.98929 D21 0.06075 -0.00000 -0.00034 0.00023 -0.00011 0.06064 D22 -0.93832 -0.00003 -0.00025 -0.00174 -0.00199 -0.94030 D23 1.15986 0.00002 -0.00032 -0.00112 -0.00144 1.15842 D24 -3.07291 -0.00002 -0.00020 -0.00173 -0.00193 -3.07484 D25 2.95754 -0.00001 -0.00001 0.00105 0.00104 2.95859 D26 0.86829 -0.00001 0.00004 0.00080 0.00084 0.86913 D27 -1.20860 0.00003 -0.00011 0.00135 0.00124 -1.20735 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019548 0.001800 NO RMS Displacement 0.005368 0.001200 NO Predicted change in Energy=-5.405832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459465 -0.101005 -0.137407 2 6 0 0.469641 0.434884 1.264638 3 6 0 -0.208945 -0.090536 2.292943 4 6 0 -0.117328 0.392125 3.685424 5 6 0 0.242608 -0.367018 4.727731 6 6 0 0.450788 0.151366 6.117447 7 8 0 -0.361284 -0.608790 7.014574 8 1 0 -0.093583 -0.378243 7.917485 9 1 0 1.516333 0.049922 6.389411 10 1 0 0.203972 1.224667 6.158792 11 1 0 0.398827 -1.438251 4.599461 12 1 0 -0.240493 1.465704 3.844166 13 1 0 -0.773958 -1.010480 2.129171 14 1 0 1.071046 1.330143 1.433781 15 1 0 0.084950 0.647675 -0.849124 16 1 0 1.472871 -0.366462 -0.468166 17 1 0 -0.169491 -0.993695 -0.221583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501003 0.000000 3 C 2.520612 1.339387 0.000000 4 C 3.897423 2.491298 1.476603 0.000000 5 C 4.877229 3.561967 2.491693 1.338752 0.000000 6 C 6.259949 4.861121 3.888521 2.509075 1.497789 7 O 7.216807 5.902665 4.752430 3.484908 2.377560 8 H 8.078614 6.725978 5.633077 4.301671 3.207441 9 H 6.613554 5.244717 4.447174 3.177656 2.134805 10 H 6.439318 4.964583 4.104272 2.629432 2.140769 11 H 4.922380 3.825532 2.739661 2.110013 1.090136 12 H 4.335602 2.867202 2.197537 1.092218 2.091159 13 H 2.736028 2.093569 1.091951 2.195538 2.863558 14 H 2.211526 1.091689 2.096394 2.713302 3.796943 15 H 1.098783 2.158994 3.240975 4.546245 5.670606 16 H 1.098572 2.156672 3.244744 4.511817 5.339559 17 H 1.095247 2.158282 2.672096 4.145832 5.005823 6 7 8 9 10 6 C 0.000000 7 O 1.429033 0.000000 8 H 1.953705 0.969569 0.000000 9 H 1.104374 2.085708 2.260568 0.000000 10 H 1.102090 2.100819 2.398095 1.776373 0.000000 11 H 2.198605 2.664310 3.517864 2.582130 3.092024 12 H 2.715356 3.790726 4.473662 3.401345 2.369207 13 H 4.330847 4.919229 5.862356 4.951720 4.710634 14 H 4.869390 6.079168 6.805392 5.137656 4.805068 15 H 6.993803 7.975938 8.828240 7.402875 7.032637 16 H 6.684542 7.708064 8.530713 6.870344 6.932414 17 H 6.471415 7.248924 8.162657 6.901911 6.765338 11 12 13 14 15 11 H 0.000000 12 H 3.067923 0.000000 13 H 2.767805 3.058967 0.000000 14 H 4.258804 2.747448 3.060412 0.000000 15 H 5.842661 4.775150 3.515315 2.578721 0.000000 16 H 5.289909 4.988853 3.494160 2.580180 1.760660 17 H 4.874739 4.752263 2.427284 3.111171 1.775568 16 17 16 H 0.000000 17 H 1.775268 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 15.0561235 0.7901691 0.7769708 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9336389460 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.14D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.002139 -0.000797 -0.000184 Rot= 1.000000 -0.000013 0.000013 -0.000023 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) = -309.823118289 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035654 0.000034706 0.000055556 2 6 -0.004728334 0.003936177 -0.001100383 3 6 0.004043606 -0.006785225 0.002079127 4 6 0.006674568 0.004383345 -0.001966731 5 6 -0.005983418 -0.001563673 0.000946314 6 6 -0.000044510 -0.000021082 0.000017760 7 8 0.000019484 0.000015467 -0.000006571 8 1 0.000000915 0.000002142 -0.000005036 9 1 0.000008110 -0.000004109 -0.000006340 10 1 0.000001827 0.000004023 0.000000909 11 1 0.000009293 -0.000011001 -0.000002412 12 1 -0.000014130 0.000008686 -0.000018829 13 1 -0.000006156 0.000008844 0.000028677 14 1 0.000009278 0.000004328 0.000001501 15 1 0.000011221 0.000000474 -0.000002082 16 1 0.000019856 -0.000005520 -0.000010708 17 1 0.000014044 -0.000007582 -0.000010752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785225 RMS 0.002041529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006488095 RMS 0.001116231 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 34 out of 51 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= -5.83D-06 DEPred=-5.41D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.5202D+00 9.2074D-02 Trust test= 1.08D+00 RLast= 3.07D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00232 0.00289 0.00972 0.01750 Eigenvalues --- 0.01942 0.02800 0.03055 0.03260 0.06616 Eigenvalues --- 0.06983 0.07205 0.07821 0.11522 0.11761 Eigenvalues --- 0.12952 0.14065 0.14357 0.15653 0.16095 Eigenvalues --- 0.16262 0.16766 0.17097 0.17794 0.18304 Eigenvalues --- 0.20487 0.22255 0.24349 0.31725 0.32734 Eigenvalues --- 0.33610 0.33825 0.33847 0.34210 0.34277 Eigenvalues --- 0.34698 0.34997 0.35064 0.36007 0.36575 Eigenvalues --- 0.38244 0.53756 0.61821 0.627351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.72218128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04357 -0.04357 Iteration 1 RMS(Cart)= 0.00025887 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83648 -0.00004 -0.00002 -0.00013 -0.00014 2.83634 R2 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 R3 2.07600 0.00002 0.00001 0.00006 0.00007 2.07607 R4 2.06972 -0.00000 0.00000 -0.00000 -0.00000 2.06971 R5 2.53107 -0.00001 -0.00001 -0.00003 -0.00004 2.53104 R6 2.06299 0.00001 0.00001 0.00003 0.00003 2.06303 R7 2.79038 -0.00002 0.00002 -0.00002 0.00000 2.79038 R8 2.06349 -0.00001 -0.00000 -0.00001 -0.00001 2.06348 R9 2.52988 0.00002 -0.00002 0.00003 0.00001 2.52989 R10 2.06399 0.00001 -0.00000 0.00002 0.00002 2.06401 R11 2.83041 -0.00000 0.00000 -0.00001 -0.00001 2.83040 R12 2.06006 0.00001 -0.00000 0.00003 0.00003 2.06009 R13 2.70048 -0.00003 -0.00002 -0.00007 -0.00009 2.70039 R14 2.08696 0.00001 0.00001 0.00002 0.00004 2.08700 R15 2.08265 0.00000 0.00000 0.00001 0.00001 2.08266 R16 1.83222 -0.00000 -0.00000 -0.00001 -0.00001 1.83221 A1 1.94344 0.00000 0.00000 0.00002 0.00002 1.94346 A2 1.94040 -0.00000 -0.00001 -0.00006 -0.00007 1.94033 A3 1.94623 0.00002 0.00003 0.00015 0.00018 1.94641 A4 1.85881 -0.00001 -0.00002 -0.00009 -0.00011 1.85870 A5 1.88582 -0.00000 0.00001 0.00005 0.00007 1.88589 A6 1.88562 -0.00001 -0.00002 -0.00009 -0.00011 1.88552 A7 2.18174 0.00004 0.00005 0.00021 0.00026 2.18200 A8 2.02777 -0.00002 -0.00001 -0.00010 -0.00012 2.02766 A9 2.07356 -0.00002 -0.00004 -0.00010 -0.00014 2.07342 A10 2.17043 0.00011 0.00001 -0.00003 -0.00002 2.17042 A11 2.06860 0.00039 0.00009 0.00017 0.00026 2.06886 A12 2.03636 -0.00014 -0.00005 -0.00017 -0.00021 2.03614 A13 2.17188 0.00011 -0.00002 0.00000 -0.00002 2.17186 A14 2.03908 -0.00013 0.00000 -0.00011 -0.00011 2.03897 A15 2.06524 0.00036 0.00007 0.00012 0.00019 2.06542 A16 2.16941 -0.00000 0.00000 -0.00000 -0.00000 2.16941 A17 2.09918 0.00000 -0.00001 -0.00000 -0.00001 2.09917 A18 2.01457 0.00000 0.00001 0.00001 0.00002 2.01459 A19 1.89589 0.00002 0.00002 0.00009 0.00010 1.89600 A20 1.90795 -0.00002 -0.00001 -0.00011 -0.00011 1.90784 A21 1.91850 -0.00000 0.00000 0.00000 0.00001 1.91851 A22 1.92285 -0.00000 0.00002 -0.00001 0.00001 1.92286 A23 1.94682 -0.00000 -0.00001 0.00004 0.00003 1.94685 A24 1.87161 0.00000 -0.00002 -0.00002 -0.00004 1.87157 A25 1.87679 -0.00001 -0.00000 -0.00003 -0.00003 1.87676 D1 2.09682 0.00001 0.00003 -0.00001 0.00002 2.09685 D2 -1.02860 0.00001 -0.00005 -0.00015 -0.00020 -1.02881 D3 -2.11662 -0.00000 -0.00000 -0.00014 -0.00014 -2.11676 D4 1.04114 -0.00001 -0.00008 -0.00029 -0.00037 1.04077 D5 -0.01107 -0.00001 -0.00001 -0.00019 -0.00020 -0.01127 D6 -3.13650 -0.00001 -0.00009 -0.00034 -0.00043 -3.13692 D7 3.06548 0.00161 0.00022 -0.00023 -0.00002 3.06546 D8 0.06245 -0.00162 -0.00022 -0.00003 -0.00025 0.06221 D9 -0.09267 0.00162 0.00030 -0.00008 0.00022 -0.09246 D10 -3.09569 -0.00162 -0.00014 0.00012 -0.00001 -3.09571 D11 -2.13628 -0.00649 -0.00000 0.00000 -0.00000 -2.13628 D12 0.87607 -0.00325 0.00048 0.00009 0.00057 0.87664 D13 0.86907 -0.00327 0.00044 -0.00018 0.00026 0.86933 D14 -2.40176 -0.00003 0.00092 -0.00009 0.00083 -2.40093 D15 3.04377 0.00163 0.00023 0.00004 0.00027 3.04403 D16 -0.10422 0.00163 0.00031 0.00021 0.00052 -0.10370 D17 0.03320 -0.00162 -0.00026 -0.00004 -0.00030 0.03291 D18 -3.11479 -0.00162 -0.00017 0.00013 -0.00004 -3.11483 D19 2.19517 0.00000 -0.00001 0.00022 0.00021 2.19539 D20 -1.98929 0.00000 0.00002 0.00020 0.00021 -1.98907 D21 0.06064 -0.00000 -0.00000 0.00011 0.00011 0.06075 D22 -0.94030 0.00000 -0.00009 0.00006 -0.00003 -0.94033 D23 1.15842 0.00000 -0.00006 0.00003 -0.00003 1.15840 D24 -3.07484 -0.00001 -0.00008 -0.00005 -0.00013 -3.07497 D25 2.95859 -0.00001 0.00005 0.00011 0.00015 2.95874 D26 0.86913 0.00000 0.00004 0.00019 0.00023 0.86935 D27 -1.20735 0.00000 0.00005 0.00020 0.00025 -1.20710 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.229030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3394 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4766 -DE/DX = 0.0 ! ! R8 R(3,13) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3388 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0922 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4978 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3507 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1768 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5107 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5019 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0497 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0044 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.1829 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8064 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3567 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.522 -DE/DX = 0.0004 ! ! A12 A(4,3,13) 116.6747 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.4397 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.8308 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.3293 -DE/DX = 0.0004 ! ! A16 A(4,5,6) 124.2983 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2742 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4266 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6267 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3176 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.922 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1712 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5446 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2353 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5321 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.1392 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.9346 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2731 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.6531 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.6342 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.708 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.6389 -DE/DX = 0.0016 ! ! D8 D(1,2,3,13) 3.5784 -DE/DX = -0.0016 ! ! D9 D(14,2,3,4) -5.3097 -DE/DX = 0.0016 ! ! D10 D(14,2,3,13) -177.3702 -DE/DX = -0.0016 ! ! D11 D(2,3,4,5) -122.3999 -DE/DX = -0.0065 ! ! D12 D(2,3,4,12) 50.1952 -DE/DX = -0.0033 ! ! D13 D(13,3,4,5) 49.7942 -DE/DX = -0.0033 ! ! D14 D(13,3,4,12) -137.6108 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 174.3951 -DE/DX = 0.0016 ! ! D16 D(3,4,5,11) -5.9714 -DE/DX = 0.0016 ! ! D17 D(12,4,5,6) 1.9024 -DE/DX = -0.0016 ! ! D18 D(12,4,5,11) -178.464 -DE/DX = -0.0016 ! ! D19 D(4,5,6,7) 125.7741 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.9776 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.4743 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.8755 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.3728 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.1753 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5144 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.7972 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02905127 RMS(Int)= 0.01080742 Iteration 2 RMS(Cart)= 0.00053023 RMS(Int)= 0.01080370 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.01080370 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01080370 Iteration 1 RMS(Cart)= 0.01466128 RMS(Int)= 0.00542308 Iteration 2 RMS(Cart)= 0.00738603 RMS(Int)= 0.00606018 Iteration 3 RMS(Cart)= 0.00371055 RMS(Int)= 0.00677853 Iteration 4 RMS(Cart)= 0.00186131 RMS(Int)= 0.00720898 Iteration 5 RMS(Cart)= 0.00093297 RMS(Int)= 0.00743892 Iteration 6 RMS(Cart)= 0.00046746 RMS(Int)= 0.00755732 Iteration 7 RMS(Cart)= 0.00023417 RMS(Int)= 0.00761738 Iteration 8 RMS(Cart)= 0.00011730 RMS(Int)= 0.00764765 Iteration 9 RMS(Cart)= 0.00005875 RMS(Int)= 0.00766286 Iteration 10 RMS(Cart)= 0.00002943 RMS(Int)= 0.00767049 Iteration 11 RMS(Cart)= 0.00001474 RMS(Int)= 0.00767431 Iteration 12 RMS(Cart)= 0.00000738 RMS(Int)= 0.00767623 Iteration 13 RMS(Cart)= 0.00000370 RMS(Int)= 0.00767719 Iteration 14 RMS(Cart)= 0.00000185 RMS(Int)= 0.00767767 Iteration 15 RMS(Cart)= 0.00000093 RMS(Int)= 0.00767791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488479 -0.113971 -0.113884 2 6 0 0.462808 0.429697 1.284924 3 6 0 -0.277802 -0.061629 2.287157 4 6 0 -0.193588 0.402937 3.686259 5 6 0 0.221755 -0.354940 4.708843 6 6 0 0.458149 0.156206 6.096745 7 8 0 -0.301759 -0.636842 7.011051 8 1 0 -0.012657 -0.406723 7.907467 9 1 0 1.534480 0.084618 6.333927 10 1 0 0.180570 1.221123 6.157047 11 1 0 0.406126 -1.419688 4.564482 12 1 0 -0.312966 1.474544 3.860594 13 1 0 -0.846077 -0.976091 2.104954 14 1 0 1.092577 1.301159 1.474448 15 1 0 0.173760 0.644738 -0.843931 16 1 0 1.503307 -0.421631 -0.401482 17 1 0 -0.171748 -0.981501 -0.219856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500966 0.000000 3 C 2.520898 1.339544 0.000000 4 C 3.895317 2.489574 1.476617 0.000000 5 C 4.836104 3.520935 2.490010 1.338867 0.000000 6 C 6.216577 4.819589 3.886134 2.509200 1.497807 7 O 7.187668 5.874572 4.758846 3.485266 2.377750 8 H 8.042320 6.692066 5.637133 4.301963 3.207620 9 H 6.535122 5.173005 4.436451 3.177686 2.134796 10 H 6.418867 4.944046 4.102634 2.629490 2.140786 11 H 4.857859 3.765494 2.738301 2.110189 1.090193 12 H 4.354558 2.885759 2.199265 1.092238 2.086256 13 H 2.729017 2.088510 1.091959 2.197268 2.882070 14 H 2.211408 1.091775 2.096575 2.711665 3.736617 15 H 1.098933 2.159124 3.241385 4.551487 5.642248 16 H 1.098747 2.156702 3.245110 4.502110 5.268989 17 H 1.095326 2.158357 2.672551 4.144259 4.983924 6 7 8 9 10 6 C 0.000000 7 O 1.429104 0.000000 8 H 1.953781 0.969586 0.000000 9 H 1.104476 2.085851 2.260769 0.000000 10 H 1.102150 2.100952 2.398164 1.776514 0.000000 11 H 2.198631 2.664516 3.518100 2.582063 3.092090 12 H 2.707952 3.792552 4.472866 3.385605 2.362518 13 H 4.349425 4.947844 5.889646 4.967531 4.722416 14 H 4.804066 6.029427 6.747009 5.028895 4.771257 15 H 6.963658 7.973036 8.816309 7.327137 7.024668 16 H 6.607058 7.632183 8.446124 6.754479 6.889309 17 H 6.449078 7.240284 8.149176 6.855647 6.755781 11 12 13 14 15 11 H 0.000000 12 H 3.064169 0.000000 13 H 2.795366 3.061387 0.000000 14 H 4.174031 2.774762 3.056433 0.000000 15 H 5.793685 4.801879 3.516117 2.578759 0.000000 16 H 5.182734 5.005959 3.479835 2.579888 1.760852 17 H 4.838992 4.764680 2.420639 3.111225 1.775809 16 17 16 H 0.000000 17 H 1.775458 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4427664 0.7963472 0.7852366 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2190686245 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.030397 0.001690 -0.000035 Rot= 0.999982 -0.000392 -0.001493 -0.005809 Ang= -0.69 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) = -309.821293637 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216969 0.000144886 -0.000168325 2 6 -0.004957795 0.004797799 -0.001016699 3 6 0.006000797 -0.010201138 0.001165004 4 6 0.010140451 0.006542147 -0.001043846 5 6 -0.006631055 -0.002180514 0.000939619 6 6 -0.000287661 -0.000026099 0.000132611 7 8 0.000086496 0.000084836 0.000011949 8 1 -0.000016346 -0.000001448 -0.000006640 9 1 -0.000048905 -0.000043176 -0.000094033 10 1 0.000010395 -0.000042788 0.000013630 11 1 -0.000181805 -0.000032748 0.000099482 12 1 -0.002016715 -0.000014150 -0.000022179 13 1 -0.001735818 0.000880868 -0.000000962 14 1 -0.000138425 0.000114479 -0.000114603 15 1 0.000026981 -0.000114141 0.000015986 16 1 -0.000065752 0.000058350 0.000101424 17 1 0.000032127 0.000032837 -0.000012417 ------------------------------------------------------------------- Cartesian Forces: Max 0.010201138 RMS 0.002781582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007989602 RMS 0.001422006 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 35 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00232 0.00289 0.00977 0.01752 Eigenvalues --- 0.01941 0.02829 0.03055 0.03261 0.06616 Eigenvalues --- 0.06982 0.07206 0.07821 0.11516 0.11750 Eigenvalues --- 0.12862 0.14047 0.14319 0.15634 0.16085 Eigenvalues --- 0.16251 0.16768 0.17096 0.17784 0.18302 Eigenvalues --- 0.20481 0.22253 0.24351 0.31725 0.32733 Eigenvalues --- 0.33610 0.33825 0.33847 0.34210 0.34277 Eigenvalues --- 0.34697 0.34997 0.35063 0.36007 0.36567 Eigenvalues --- 0.38244 0.53756 0.61818 0.627341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.10306973D-04 EMin= 2.26858944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04784205 RMS(Int)= 0.00124380 Iteration 2 RMS(Cart)= 0.00169451 RMS(Int)= 0.00029058 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00029058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029058 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00001172 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00001247 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00001287 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83641 0.00001 0.00000 -0.00013 -0.00013 2.83628 R2 2.07668 -0.00010 0.00000 -0.00042 -0.00042 2.07627 R3 2.07633 -0.00010 0.00000 -0.00002 -0.00002 2.07631 R4 2.06987 -0.00004 0.00000 -0.00014 -0.00014 2.06972 R5 2.53137 -0.00020 0.00000 -0.00240 -0.00240 2.52897 R6 2.06316 -0.00001 0.00000 -0.00006 -0.00006 2.06309 R7 2.79040 0.00144 0.00000 0.00884 0.00884 2.79924 R8 2.06350 0.00017 0.00000 0.00017 0.00017 2.06368 R9 2.53009 -0.00009 0.00000 -0.00194 -0.00194 2.52816 R10 2.06403 0.00020 0.00000 0.00034 0.00034 2.06437 R11 2.83044 0.00000 0.00000 0.00071 0.00071 2.83115 R12 2.06017 -0.00001 0.00000 0.00000 0.00000 2.06017 R13 2.70062 -0.00008 0.00000 -0.00095 -0.00095 2.69966 R14 2.08716 -0.00007 0.00000 -0.00013 -0.00013 2.08703 R15 2.08276 -0.00004 0.00000 -0.00003 -0.00003 2.08274 R16 1.83225 -0.00001 0.00000 -0.00014 -0.00014 1.83211 A1 1.94350 0.00012 0.00000 -0.00011 -0.00011 1.94339 A2 1.94030 -0.00015 0.00000 -0.00030 -0.00030 1.94000 A3 1.94630 0.00003 0.00000 0.00069 0.00069 1.94699 A4 1.85870 0.00001 0.00000 -0.00023 -0.00023 1.85847 A5 1.88591 -0.00005 0.00000 0.00035 0.00035 1.88626 A6 1.88560 0.00004 0.00000 -0.00044 -0.00044 1.88516 A7 2.18202 -0.00009 0.00000 0.00065 0.00065 2.18266 A8 2.02754 -0.00002 0.00000 -0.00057 -0.00057 2.02697 A9 2.07352 0.00011 0.00000 -0.00005 -0.00005 2.07347 A10 2.16758 0.00055 0.00000 0.00450 0.00356 2.17114 A11 2.06015 0.00092 0.00000 0.00884 0.00792 2.06807 A12 2.03897 -0.00067 0.00000 0.00027 -0.00068 2.03828 A13 2.16914 0.00055 0.00000 0.00333 0.00234 2.17148 A14 2.04168 -0.00065 0.00000 0.00225 0.00125 2.04293 A15 2.05710 0.00088 0.00000 0.00789 0.00691 2.06401 A16 2.16943 -0.00009 0.00000 -0.00053 -0.00053 2.16889 A17 2.09922 0.00010 0.00000 0.00045 0.00045 2.09967 A18 2.01452 -0.00001 0.00000 0.00009 0.00009 2.01461 A19 1.89603 0.00016 0.00000 0.00005 0.00005 1.89608 A20 1.90781 -0.00014 0.00000 -0.00086 -0.00086 1.90696 A21 1.91844 -0.00000 0.00000 0.00003 0.00003 1.91847 A22 1.92285 -0.00000 0.00000 0.00037 0.00037 1.92322 A23 1.94685 -0.00005 0.00000 0.00026 0.00026 1.94712 A24 1.87162 0.00004 0.00000 0.00012 0.00012 1.87175 A25 1.87679 0.00002 0.00000 -0.00012 -0.00012 1.87668 D1 2.09683 -0.00006 0.00000 -0.00087 -0.00087 2.09595 D2 -1.02883 0.00009 0.00000 -0.00293 -0.00293 -1.03175 D3 -2.11677 -0.00007 0.00000 -0.00143 -0.00143 -2.11820 D4 1.04077 0.00008 0.00000 -0.00349 -0.00349 1.03728 D5 -0.01127 -0.00011 0.00000 -0.00172 -0.00172 -0.01300 D6 -3.13692 0.00004 0.00000 -0.00378 -0.00378 -3.14070 D7 3.03427 0.00245 0.00000 0.04574 0.04588 3.08015 D8 0.09337 -0.00229 0.00000 -0.03626 -0.03640 0.05697 D9 -0.12365 0.00229 0.00000 0.04784 0.04798 -0.07567 D10 -3.06454 -0.00245 0.00000 -0.03416 -0.03430 -3.09885 D11 -2.01062 -0.00799 0.00000 0.00000 0.00000 -2.01062 D12 0.93963 -0.00306 0.00000 0.08446 0.08443 1.02407 D13 0.93250 -0.00313 0.00000 0.08199 0.08190 1.01440 D14 -2.40043 0.00180 0.00000 0.16644 0.16633 -2.23410 D15 3.01281 0.00248 0.00000 0.04766 0.04777 3.06058 D16 -0.13493 0.00233 0.00000 0.04978 0.04990 -0.08503 D17 0.06411 -0.00233 0.00000 -0.03691 -0.03702 0.02709 D18 -3.08363 -0.00249 0.00000 -0.03479 -0.03490 -3.11853 D19 2.19537 -0.00007 0.00000 -0.00159 -0.00159 2.19379 D20 -1.98908 -0.00006 0.00000 -0.00162 -0.00162 -1.99070 D21 0.06075 -0.00010 0.00000 -0.00196 -0.00196 0.05879 D22 -0.94035 0.00008 0.00000 -0.00362 -0.00362 -0.94396 D23 1.15839 0.00009 0.00000 -0.00365 -0.00365 1.15474 D24 -3.07497 0.00005 0.00000 -0.00399 -0.00399 -3.07896 D25 2.95873 -0.00004 0.00000 0.00168 0.00168 2.96040 D26 0.86935 0.00004 0.00000 0.00247 0.00247 0.87182 D27 -1.20717 0.00003 0.00000 0.00191 0.00191 -1.20526 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.163934 0.001800 NO RMS Displacement 0.047332 0.001200 NO Predicted change in Energy=-3.240971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468967 -0.112973 -0.129181 2 6 0 0.492634 0.407521 1.278375 3 6 0 -0.242256 -0.073280 2.288201 4 6 0 -0.153306 0.402159 3.688303 5 6 0 0.264128 -0.345989 4.715846 6 6 0 0.447493 0.165435 6.112045 7 8 0 -0.306367 -0.658655 7.002814 8 1 0 -0.049183 -0.422418 7.907248 9 1 0 1.519520 0.130011 6.375144 10 1 0 0.131456 1.219679 6.170320 11 1 0 0.492877 -1.401928 4.570280 12 1 0 -0.352018 1.461409 3.866858 13 1 0 -0.876047 -0.943139 2.103183 14 1 0 1.158536 1.251662 1.467853 15 1 0 0.165015 0.668248 -0.839447 16 1 0 1.466230 -0.449797 -0.444198 17 1 0 -0.222264 -0.955941 -0.234899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500896 0.000000 3 C 2.520149 1.338275 0.000000 4 C 3.902021 2.494998 1.481296 0.000000 5 C 4.854950 3.526500 2.494846 1.337842 0.000000 6 C 6.247469 4.839939 3.892881 2.508291 1.498182 7 O 7.194738 5.877443 4.751247 3.483495 2.377697 8 H 8.059058 6.702561 5.633193 4.300031 3.207655 9 H 6.593098 5.206588 4.455141 3.176716 2.134445 10 H 6.447758 4.972039 4.108802 2.628657 2.141124 11 H 4.873080 3.756427 2.741096 2.109541 1.090194 12 H 4.372759 2.919651 2.204422 1.092419 2.089762 13 H 2.735267 2.092338 1.092052 2.201087 2.912490 14 H 2.210939 1.091742 2.095390 2.715323 3.728527 15 H 1.098713 2.158815 3.240048 4.546718 5.647989 16 H 1.098735 2.156419 3.244487 4.519545 5.299234 17 H 1.095250 2.158728 2.673111 4.152192 5.011835 6 7 8 9 10 6 C 0.000000 7 O 1.428600 0.000000 8 H 1.953205 0.969511 0.000000 9 H 1.104409 2.085624 2.261272 0.000000 10 H 1.102136 2.100683 2.397087 1.776528 0.000000 11 H 2.199029 2.666171 3.519748 2.580381 3.092503 12 H 2.712864 3.785627 4.468251 3.400997 2.366034 13 H 4.364822 4.940835 5.885748 5.013985 4.715341 14 H 4.822239 6.035814 6.762170 5.046773 4.813431 15 H 6.975375 7.967680 8.817034 7.360346 7.031503 16 H 6.663382 7.657918 8.487866 6.844154 6.951303 17 H 6.479950 7.244304 8.161443 6.921399 6.773866 11 12 13 14 15 11 H 0.000000 12 H 3.067140 0.000000 13 H 2.858497 3.027706 0.000000 14 H 4.136387 2.842709 3.059464 0.000000 15 H 5.801574 4.800597 3.512755 2.578970 0.000000 16 H 5.196052 5.054101 3.495539 2.577902 1.760513 17 H 4.878532 4.762859 2.427801 3.111187 1.775797 16 17 16 H 0.000000 17 H 1.775106 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6067535 0.7936067 0.7818081 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0159666360 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.023437 -0.006396 -0.001545 Rot= 1.000000 -0.000109 0.000287 0.000275 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) = -309.821636262 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162085 -0.000160474 -0.000209483 2 6 -0.003559655 0.003874898 -0.000912853 3 6 0.003362734 -0.006367963 0.002001476 4 6 0.005778523 0.004096395 -0.001683599 5 6 -0.005025980 -0.001677183 0.000808603 6 6 0.000237188 0.000119101 -0.000053428 7 8 -0.000078411 -0.000066787 0.000012715 8 1 -0.000005430 -0.000010598 0.000022245 9 1 -0.000031077 0.000026037 0.000040159 10 1 -0.000011344 -0.000020782 -0.000004216 11 1 -0.000027727 0.000076152 -0.000002265 12 1 -0.000293833 -0.000052242 -0.000148391 13 1 -0.000290706 0.000149334 0.000079302 14 1 -0.000032019 -0.000039096 -0.000005932 15 1 -0.000047957 0.000001159 0.000008058 16 1 -0.000080211 0.000027843 0.000031187 17 1 -0.000056179 0.000024207 0.000016422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006367963 RMS 0.001807121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005463577 RMS 0.000943384 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 35 out of 51 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= -3.43D-04 DEPred=-3.24D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.5202D+00 7.1056D-01 Trust test= 1.06D+00 RLast= 2.37D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00289 0.00890 0.01748 Eigenvalues --- 0.01943 0.02794 0.03052 0.03260 0.06618 Eigenvalues --- 0.06982 0.07209 0.07823 0.11522 0.11765 Eigenvalues --- 0.12999 0.14077 0.14357 0.15659 0.16098 Eigenvalues --- 0.16264 0.16766 0.17101 0.17785 0.18286 Eigenvalues --- 0.20482 0.22261 0.24356 0.31725 0.32726 Eigenvalues --- 0.33610 0.33826 0.33846 0.34212 0.34288 Eigenvalues --- 0.34707 0.35011 0.35065 0.36017 0.36640 Eigenvalues --- 0.38243 0.53756 0.61824 0.627381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.44275300D-06 EMin= 2.26852241D-03 Quartic linear search produced a step of 0.16706. Iteration 1 RMS(Cart)= 0.00854781 RMS(Int)= 0.00006958 Iteration 2 RMS(Cart)= 0.00005203 RMS(Int)= 0.00005730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005730 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000322 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83628 0.00018 -0.00002 0.00068 0.00066 2.83694 R2 2.07627 0.00001 -0.00007 0.00008 0.00001 2.07627 R3 2.07631 -0.00009 -0.00000 -0.00026 -0.00026 2.07605 R4 2.06972 0.00002 -0.00002 0.00007 0.00005 2.06977 R5 2.52897 0.00016 -0.00040 0.00036 -0.00004 2.52894 R6 2.06309 -0.00005 -0.00001 -0.00020 -0.00021 2.06288 R7 2.79924 -0.00012 0.00148 -0.00098 0.00050 2.79975 R8 2.06368 0.00004 0.00003 0.00002 0.00005 2.06373 R9 2.52816 -0.00004 -0.00032 -0.00002 -0.00035 2.52781 R10 2.06437 -0.00002 0.00006 -0.00013 -0.00007 2.06430 R11 2.83115 0.00005 0.00012 0.00007 0.00019 2.83134 R12 2.06017 -0.00008 0.00000 -0.00026 -0.00026 2.05991 R13 2.69966 0.00011 -0.00016 0.00056 0.00040 2.70006 R14 2.08703 -0.00002 -0.00002 -0.00012 -0.00014 2.08689 R15 2.08274 -0.00002 -0.00000 -0.00005 -0.00006 2.08268 R16 1.83211 0.00002 -0.00002 0.00005 0.00002 1.83213 A1 1.94339 -0.00002 -0.00002 -0.00034 -0.00036 1.94303 A2 1.94000 0.00002 -0.00005 0.00050 0.00045 1.94046 A3 1.94699 -0.00005 0.00012 -0.00050 -0.00039 1.94660 A4 1.85847 0.00003 -0.00004 0.00038 0.00034 1.85881 A5 1.88626 -0.00001 0.00006 -0.00039 -0.00034 1.88593 A6 1.88516 0.00004 -0.00007 0.00040 0.00032 1.88549 A7 2.18266 -0.00014 0.00011 -0.00074 -0.00063 2.18203 A8 2.02697 0.00007 -0.00010 0.00043 0.00033 2.02730 A9 2.07347 0.00007 -0.00001 0.00033 0.00032 2.07379 A10 2.17114 0.00020 0.00059 0.00057 0.00097 2.17211 A11 2.06807 0.00036 0.00132 0.00013 0.00127 2.06933 A12 2.03828 -0.00028 -0.00011 -0.00052 -0.00083 2.03745 A13 2.17148 0.00020 0.00039 0.00059 0.00079 2.17228 A14 2.04293 -0.00033 0.00021 -0.00112 -0.00110 2.04182 A15 2.06401 0.00038 0.00115 0.00046 0.00143 2.06544 A16 2.16889 0.00001 -0.00009 0.00005 -0.00004 2.16885 A17 2.09967 -0.00002 0.00008 -0.00020 -0.00012 2.09955 A18 2.01461 0.00001 0.00002 0.00015 0.00016 2.01478 A19 1.89608 -0.00012 0.00001 -0.00072 -0.00071 1.89537 A20 1.90696 0.00009 -0.00014 0.00091 0.00076 1.90772 A21 1.91847 0.00001 0.00000 -0.00012 -0.00012 1.91835 A22 1.92322 0.00002 0.00006 0.00004 0.00010 1.92333 A23 1.94712 0.00002 0.00004 -0.00019 -0.00014 1.94697 A24 1.87175 -0.00002 0.00002 0.00012 0.00014 1.87189 A25 1.87668 0.00003 -0.00002 0.00019 0.00017 1.87684 D1 2.09595 -0.00003 -0.00015 0.00170 0.00155 2.09751 D2 -1.03175 -0.00003 -0.00049 0.00024 -0.00024 -1.03200 D3 -2.11820 0.00001 -0.00024 0.00228 0.00204 -2.11616 D4 1.03728 0.00001 -0.00058 0.00083 0.00024 1.03752 D5 -0.01300 0.00003 -0.00029 0.00279 0.00250 -0.01049 D6 -3.14070 0.00003 -0.00063 0.00133 0.00070 -3.14000 D7 3.08015 0.00144 0.00766 0.00053 0.00822 3.08837 D8 0.05697 -0.00143 -0.00608 -0.00130 -0.00742 0.04956 D9 -0.07567 0.00144 0.00802 0.00202 0.01007 -0.06561 D10 -3.09885 -0.00143 -0.00573 0.00019 -0.00557 -3.10442 D11 -2.01062 -0.00546 0.00000 0.00000 0.00000 -2.01062 D12 1.02407 -0.00264 0.01411 -0.00065 0.01344 1.03751 D13 1.01440 -0.00259 0.01368 0.00184 0.01551 1.02990 D14 -2.23410 0.00023 0.02779 0.00119 0.02895 -2.20516 D15 3.06058 0.00138 0.00798 -0.00178 0.00622 3.06680 D16 -0.08503 0.00139 0.00834 0.00002 0.00838 -0.07665 D17 0.02709 -0.00144 -0.00618 -0.00103 -0.00724 0.01984 D18 -3.11853 -0.00143 -0.00583 0.00077 -0.00508 -3.12361 D19 2.19379 -0.00001 -0.00027 0.00113 0.00086 2.19465 D20 -1.99070 -0.00001 -0.00027 0.00128 0.00101 -1.98968 D21 0.05879 0.00003 -0.00033 0.00190 0.00157 0.06036 D22 -0.94396 -0.00002 -0.00060 -0.00060 -0.00120 -0.94516 D23 1.15474 -0.00002 -0.00061 -0.00044 -0.00105 1.15369 D24 -3.07896 0.00002 -0.00067 0.00017 -0.00050 -3.07946 D25 2.96040 0.00003 0.00028 -0.00022 0.00006 2.96047 D26 0.87182 -0.00002 0.00041 -0.00091 -0.00049 0.87133 D27 -1.20526 -0.00002 0.00032 -0.00097 -0.00065 -1.20591 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.028151 0.001800 NO RMS Displacement 0.008538 0.001200 NO Predicted change in Energy=-7.978734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465903 -0.112671 -0.131553 2 6 0 0.498157 0.404242 1.277523 3 6 0 -0.235774 -0.075474 2.288534 4 6 0 -0.147249 0.401312 3.688485 5 6 0 0.270559 -0.344695 4.717193 6 6 0 0.445749 0.167356 6.114319 7 8 0 -0.306192 -0.662723 7.001480 8 1 0 -0.054240 -0.425755 7.907208 9 1 0 1.516832 0.139300 6.381805 10 1 0 0.121913 1.219232 6.171965 11 1 0 0.507774 -1.398620 4.571591 12 1 0 -0.359700 1.457913 3.866693 13 1 0 -0.880826 -0.936878 2.102722 14 1 0 1.170749 1.242879 1.467159 15 1 0 0.165079 0.672740 -0.838528 16 1 0 1.459219 -0.456378 -0.451087 17 1 0 -0.232538 -0.949775 -0.236764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501245 0.000000 3 C 2.520031 1.338255 0.000000 4 C 3.902926 2.495856 1.481561 0.000000 5 C 4.858223 3.527610 2.495443 1.337658 0.000000 6 C 6.252179 4.842877 3.893594 2.508197 1.498283 7 O 7.195752 5.877846 4.749913 3.483298 2.377341 8 H 8.061653 6.704234 5.632508 4.300036 3.207532 9 H 6.602407 5.211678 4.457872 3.176757 2.135036 10 H 6.451871 4.976076 4.109166 2.628520 2.141105 11 H 4.875960 3.755168 2.741519 2.109191 1.090059 12 H 4.374280 2.924029 2.203910 1.092383 2.090448 13 H 2.735870 2.093120 1.092079 2.200802 2.917503 14 H 2.211382 1.091630 2.095476 2.716550 3.727392 15 H 1.098717 2.158866 3.240220 4.545885 5.649100 16 H 1.098596 2.156942 3.244012 4.522436 5.304385 17 H 1.095276 2.158782 2.672366 4.152142 5.016065 6 7 8 9 10 6 C 0.000000 7 O 1.428810 0.000000 8 H 1.953514 0.969524 0.000000 9 H 1.104334 2.085822 2.261505 0.000000 10 H 1.102106 2.100743 2.397515 1.776537 0.000000 11 H 2.199122 2.666167 3.519754 2.580750 3.092448 12 H 2.714058 3.785082 4.468475 3.403806 2.367108 13 H 4.367155 4.939959 5.885282 5.021700 4.713071 14 H 4.824777 6.036670 6.764552 5.048901 4.820354 15 H 6.976838 7.966886 8.817181 7.365120 7.031894 16 H 6.672385 7.661593 8.494268 6.859050 6.961385 17 H 6.484158 7.244308 8.162760 6.931942 6.775104 11 12 13 14 15 11 H 0.000000 12 H 3.067438 0.000000 13 H 2.869970 3.019634 0.000000 14 H 4.129716 2.854168 3.060105 0.000000 15 H 5.803220 4.799062 3.512227 2.579268 0.000000 16 H 5.198111 5.061245 3.496946 2.578829 1.760630 17 H 4.885672 4.759358 2.427682 3.111318 1.775605 16 17 16 H 0.000000 17 H 1.775222 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.6302503 0.7932051 0.7812991 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.9833015538 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.004116 -0.001163 -0.000192 Rot= 1.000000 -0.000028 0.000047 -0.000091 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) = -309.821644899 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036246 -0.000050208 -0.000051392 2 6 -0.003401267 0.003374345 -0.000902204 3 6 0.002892707 -0.005716685 0.001782395 4 6 0.005143408 0.003819781 -0.001634786 5 6 -0.004573553 -0.001472402 0.000790649 6 6 0.000029164 0.000021856 -0.000008000 7 8 -0.000004961 -0.000010377 -0.000006386 8 1 0.000000894 -0.000000097 0.000005066 9 1 -0.000009691 0.000003694 0.000011572 10 1 0.000000576 -0.000001452 0.000003540 11 1 -0.000005423 0.000000595 -0.000007085 12 1 -0.000015650 0.000016950 -0.000050726 13 1 -0.000038757 -0.000010023 0.000024500 14 1 -0.000010143 0.000000277 0.000010291 15 1 -0.000013926 0.000002070 0.000004310 16 1 -0.000016836 0.000009047 0.000012324 17 1 -0.000012786 0.000012629 0.000015931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716685 RMS 0.001629613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005037117 RMS 0.000866880 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 35 out of 51 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= -8.64D-06 DEPred=-7.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.5202D+00 1.2490D-01 Trust test= 1.08D+00 RLast= 4.16D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00232 0.00289 0.00848 0.01746 Eigenvalues --- 0.01942 0.02786 0.03051 0.03260 0.06616 Eigenvalues --- 0.06973 0.07204 0.07825 0.11514 0.11767 Eigenvalues --- 0.13019 0.14078 0.14312 0.15661 0.16099 Eigenvalues --- 0.16244 0.16758 0.17088 0.17712 0.18201 Eigenvalues --- 0.20414 0.22227 0.24349 0.31723 0.32720 Eigenvalues --- 0.33611 0.33826 0.33844 0.34209 0.34274 Eigenvalues --- 0.34694 0.35002 0.35063 0.36026 0.36599 Eigenvalues --- 0.38246 0.53756 0.61824 0.627291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.05223458D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03303 -0.03303 Iteration 1 RMS(Cart)= 0.00045314 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83694 0.00003 0.00002 0.00009 0.00011 2.83705 R2 2.07627 0.00000 0.00000 0.00001 0.00001 2.07628 R3 2.07605 -0.00002 -0.00001 -0.00006 -0.00007 2.07597 R4 2.06977 -0.00000 0.00000 -0.00001 -0.00001 2.06976 R5 2.52894 0.00001 -0.00000 0.00001 0.00000 2.52894 R6 2.06288 -0.00000 -0.00001 -0.00001 -0.00002 2.06286 R7 2.79975 -0.00005 0.00002 -0.00009 -0.00007 2.79967 R8 2.06373 0.00003 0.00000 0.00008 0.00008 2.06381 R9 2.52781 -0.00001 -0.00001 -0.00002 -0.00003 2.52778 R10 2.06430 0.00001 -0.00000 0.00004 0.00004 2.06435 R11 2.83134 0.00001 0.00001 0.00002 0.00002 2.83137 R12 2.05991 -0.00000 -0.00001 0.00000 -0.00001 2.05990 R13 2.70006 0.00001 0.00001 0.00003 0.00005 2.70011 R14 2.08689 -0.00001 -0.00000 -0.00002 -0.00003 2.08686 R15 2.08268 -0.00000 -0.00000 -0.00000 -0.00000 2.08267 R16 1.83213 0.00000 0.00000 0.00001 0.00001 1.83214 A1 1.94303 -0.00000 -0.00001 -0.00004 -0.00005 1.94298 A2 1.94046 0.00000 0.00001 0.00005 0.00006 1.94052 A3 1.94660 -0.00003 -0.00001 -0.00021 -0.00022 1.94638 A4 1.85881 0.00001 0.00001 0.00013 0.00014 1.85895 A5 1.88593 0.00000 -0.00001 -0.00005 -0.00007 1.88586 A6 1.88549 0.00002 0.00001 0.00015 0.00016 1.88564 A7 2.18203 -0.00005 -0.00002 -0.00022 -0.00024 2.18179 A8 2.02730 0.00004 0.00001 0.00019 0.00020 2.02750 A9 2.07379 0.00001 0.00001 0.00004 0.00005 2.07384 A10 2.17211 0.00009 0.00003 0.00012 0.00015 2.17226 A11 2.06933 0.00023 0.00004 0.00013 0.00017 2.06951 A12 2.03745 -0.00011 -0.00003 -0.00023 -0.00026 2.03719 A13 2.17228 0.00010 0.00003 0.00023 0.00026 2.17254 A14 2.04182 -0.00014 -0.00004 -0.00045 -0.00049 2.04134 A15 2.06544 0.00023 0.00005 0.00019 0.00024 2.06568 A16 2.16885 0.00000 -0.00000 -0.00001 -0.00001 2.16885 A17 2.09955 -0.00001 -0.00000 -0.00004 -0.00005 2.09950 A18 2.01478 0.00001 0.00001 0.00005 0.00005 2.01483 A19 1.89537 -0.00002 -0.00002 -0.00010 -0.00012 1.89525 A20 1.90772 0.00002 0.00003 0.00013 0.00015 1.90787 A21 1.91835 0.00001 -0.00000 0.00003 0.00003 1.91838 A22 1.92333 -0.00000 0.00000 -0.00004 -0.00004 1.92329 A23 1.94697 0.00001 -0.00000 -0.00000 -0.00001 1.94697 A24 1.87189 -0.00001 0.00000 -0.00001 -0.00001 1.87188 A25 1.87684 0.00000 0.00001 0.00001 0.00002 1.87686 D1 2.09751 -0.00001 0.00005 0.00001 0.00006 2.09757 D2 -1.03200 -0.00001 -0.00001 -0.00001 -0.00002 -1.03201 D3 -2.11616 0.00000 0.00007 0.00018 0.00024 -2.11591 D4 1.03752 0.00000 0.00001 0.00016 0.00017 1.03769 D5 -0.01049 0.00001 0.00008 0.00025 0.00033 -0.01016 D6 -3.14000 0.00001 0.00002 0.00023 0.00025 -3.13975 D7 3.08837 0.00126 0.00027 0.00001 0.00029 3.08865 D8 0.04956 -0.00127 -0.00024 -0.00018 -0.00043 0.04913 D9 -0.06561 0.00126 0.00033 0.00003 0.00037 -0.06524 D10 -3.10442 -0.00127 -0.00018 -0.00016 -0.00035 -3.10477 D11 -2.01062 -0.00504 0.00000 0.00000 -0.00000 -2.01062 D12 1.03751 -0.00253 0.00044 -0.00026 0.00018 1.03769 D13 1.02990 -0.00253 0.00051 0.00021 0.00072 1.03063 D14 -2.20516 -0.00002 0.00096 -0.00005 0.00091 -2.20425 D15 3.06680 0.00126 0.00021 -0.00007 0.00013 3.06693 D16 -0.07665 0.00126 0.00028 -0.00021 0.00007 -0.07658 D17 0.01984 -0.00126 -0.00024 0.00022 -0.00002 0.01982 D18 -3.12361 -0.00126 -0.00017 0.00008 -0.00008 -3.12369 D19 2.19465 0.00000 0.00003 0.00005 0.00008 2.19473 D20 -1.98968 -0.00001 0.00003 0.00001 0.00005 -1.98964 D21 0.06036 0.00000 0.00005 0.00009 0.00014 0.06050 D22 -0.94516 0.00000 -0.00004 0.00018 0.00014 -0.94503 D23 1.15369 -0.00000 -0.00003 0.00014 0.00011 1.15380 D24 -3.07946 0.00001 -0.00002 0.00022 0.00020 -3.07925 D25 2.96047 0.00000 0.00000 0.00003 0.00003 2.96050 D26 0.87133 -0.00000 -0.00002 -0.00004 -0.00006 0.87127 D27 -1.20591 0.00000 -0.00002 0.00001 -0.00002 -1.20593 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-9.853780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3383 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4816 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0921 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3377 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0924 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4983 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4288 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1043 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3273 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1799 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5321 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5021 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0557 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0211 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.1559 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8195 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.4529 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.5641 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.7375 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.4623 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.9879 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.3409 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.2662 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2954 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4383 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5968 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3043 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9134 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1984 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5533 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2514 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5353 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.1783 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.1291 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2469 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.4456 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.6013 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.9087 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.9505 -DE/DX = 0.0013 ! ! D8 D(1,2,3,13) 2.8394 -DE/DX = -0.0013 ! ! D9 D(14,2,3,4) -3.759 -DE/DX = 0.0013 ! ! D10 D(14,2,3,13) -177.8701 -DE/DX = -0.0013 ! ! D11 D(2,3,4,5) -115.1999 -DE/DX = -0.005 ! ! D12 D(2,3,4,12) 59.4449 -DE/DX = -0.0025 ! ! D13 D(13,3,4,5) 59.0092 -DE/DX = -0.0025 ! ! D14 D(13,3,4,12) -126.3461 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 175.7148 -DE/DX = 0.0013 ! ! D16 D(3,4,5,11) -4.3918 -DE/DX = 0.0013 ! ! D17 D(12,4,5,6) 1.1369 -DE/DX = -0.0013 ! ! D18 D(12,4,5,11) -178.9696 -DE/DX = -0.0013 ! ! D19 D(4,5,6,7) 125.7441 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.0005 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.4581 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.154 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.1014 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.44 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.6222 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.9234 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.0936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02869778 RMS(Int)= 0.01081049 Iteration 2 RMS(Cart)= 0.00050872 RMS(Int)= 0.01080687 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.01080687 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01080687 Iteration 1 RMS(Cart)= 0.01447040 RMS(Int)= 0.00542948 Iteration 2 RMS(Cart)= 0.00728973 RMS(Int)= 0.00606769 Iteration 3 RMS(Cart)= 0.00366448 RMS(Int)= 0.00678772 Iteration 4 RMS(Cart)= 0.00183997 RMS(Int)= 0.00721970 Iteration 5 RMS(Cart)= 0.00092331 RMS(Int)= 0.00745075 Iteration 6 RMS(Cart)= 0.00046318 RMS(Int)= 0.00756988 Iteration 7 RMS(Cart)= 0.00023232 RMS(Int)= 0.00763039 Iteration 8 RMS(Cart)= 0.00011652 RMS(Int)= 0.00766093 Iteration 9 RMS(Cart)= 0.00005843 RMS(Int)= 0.00767629 Iteration 10 RMS(Cart)= 0.00002930 RMS(Int)= 0.00768400 Iteration 11 RMS(Cart)= 0.00001470 RMS(Int)= 0.00768788 Iteration 12 RMS(Cart)= 0.00000737 RMS(Int)= 0.00768982 Iteration 13 RMS(Cart)= 0.00000370 RMS(Int)= 0.00769079 Iteration 14 RMS(Cart)= 0.00000185 RMS(Int)= 0.00769128 Iteration 15 RMS(Cart)= 0.00000093 RMS(Int)= 0.00769153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493586 -0.125450 -0.108119 2 6 0 0.491563 0.398223 1.298927 3 6 0 -0.300778 -0.045388 2.282186 4 6 0 -0.220680 0.410172 3.689668 5 6 0 0.250695 -0.332207 4.697756 6 6 0 0.452498 0.171994 6.094184 7 8 0 -0.246591 -0.689230 6.994999 8 1 0 0.025300 -0.453119 7.895194 9 1 0 1.531594 0.174497 6.329210 10 1 0 0.098503 1.212830 6.172277 11 1 0 0.515339 -1.376993 4.534353 12 1 0 -0.429522 1.464724 3.883775 13 1 0 -0.948842 -0.900039 2.076406 14 1 0 1.189995 1.209908 1.511416 15 1 0 0.253173 0.667410 -0.829987 16 1 0 1.483813 -0.511480 -0.386601 17 1 0 -0.234230 -0.933846 -0.236899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501338 0.000000 3 C 2.520116 1.338429 0.000000 4 C 3.901314 2.494609 1.481538 0.000000 5 C 4.816448 3.484764 2.494266 1.337745 0.000000 6 C 6.209567 4.800749 3.891787 2.508305 1.498317 7 O 7.163798 5.845739 4.756897 3.483471 2.377412 8 H 8.023694 6.667302 5.637235 4.300259 3.207652 9 H 6.527376 5.141543 4.447959 3.176978 2.135203 10 H 6.433542 4.956573 4.107961 2.628590 2.141148 11 H 4.808262 3.690520 2.740707 2.109307 1.090099 12 H 4.394997 2.944021 2.205017 1.092415 2.086677 13 H 2.729969 2.089192 1.092136 2.202156 2.938163 14 H 2.211574 1.091692 2.095772 2.715578 3.662399 15 H 1.098872 2.159066 3.240457 4.551702 5.617399 16 H 1.098690 2.157110 3.244138 4.513392 5.234826 17 H 1.095356 2.158691 2.671999 4.150241 4.994791 6 7 8 9 10 6 C 0.000000 7 O 1.428950 0.000000 8 H 1.953689 0.969548 0.000000 9 H 1.104397 2.085963 2.261665 0.000000 10 H 1.102157 2.100903 2.397746 1.776658 0.000000 11 H 2.199177 2.666145 3.519791 2.580970 3.092528 12 H 2.708323 3.788495 4.469503 3.389810 2.362096 13 H 4.388115 4.972943 5.916670 5.039200 4.726236 14 H 4.756357 5.978310 6.698865 4.939626 4.786960 15 H 6.944732 7.957427 8.799789 7.289130 7.025176 16 H 6.597827 7.583793 8.409447 6.750924 6.921793 17 H 6.463520 7.236045 8.150422 6.889147 6.767309 11 12 13 14 15 11 H 0.000000 12 H 3.064534 0.000000 13 H 2.900486 3.021321 0.000000 14 H 4.035514 2.883723 3.057076 0.000000 15 H 5.746691 4.829217 3.514094 2.579555 0.000000 16 H 5.089484 5.079601 3.483560 2.579142 1.760922 17 H 4.850060 4.771922 2.421403 3.111383 1.775763 16 17 16 H 0.000000 17 H 1.775521 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.0006069 0.7995562 0.7901104 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2738839427 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.31D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.029070 0.001378 -0.000586 Rot= 0.999981 -0.000375 -0.001465 -0.005933 Ang= -0.70 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) = -309.820211408 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233281 0.000164353 -0.000196566 2 6 -0.003548988 0.003986731 -0.000792598 3 6 0.004620739 -0.009387682 0.001316996 4 6 0.008560344 0.006345244 -0.001190481 5 6 -0.005028634 -0.002003078 0.000740623 6 6 -0.000309091 -0.000033580 0.000125295 7 8 0.000079277 0.000078861 0.000018124 8 1 -0.000017081 -0.000001107 -0.000004450 9 1 -0.000042205 -0.000044565 -0.000093786 10 1 0.000017609 -0.000045533 0.000016873 11 1 -0.000184123 -0.000019992 0.000070131 12 1 -0.002073344 -0.000228974 0.000130479 13 1 -0.001680179 0.001107952 -0.000178035 14 1 -0.000149781 0.000096220 -0.000078407 15 1 0.000015604 -0.000119568 0.000011571 16 1 -0.000063175 0.000066051 0.000111247 17 1 0.000036309 0.000038667 -0.000007015 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387682 RMS 0.002400838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006329696 RMS 0.001147020 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 36 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00232 0.00289 0.00850 0.01748 Eigenvalues --- 0.01940 0.02808 0.03050 0.03261 0.06616 Eigenvalues --- 0.06975 0.07204 0.07826 0.11510 0.11758 Eigenvalues --- 0.12938 0.14058 0.14280 0.15646 0.16091 Eigenvalues --- 0.16234 0.16758 0.17086 0.17703 0.18203 Eigenvalues --- 0.20410 0.22226 0.24351 0.31723 0.32719 Eigenvalues --- 0.33611 0.33826 0.33844 0.34210 0.34274 Eigenvalues --- 0.34693 0.35002 0.35063 0.36026 0.36596 Eigenvalues --- 0.38247 0.53756 0.61821 0.627281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.57711245D-04 EMin= 2.26857620D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05718326 RMS(Int)= 0.00176884 Iteration 2 RMS(Cart)= 0.00247572 RMS(Int)= 0.00040945 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00040945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040945 Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00001734 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000873 RMS(Int)= 0.00001648 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00001753 Iteration 5 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001810 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001839 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83712 0.00002 0.00000 0.00107 0.00107 2.83819 R2 2.07657 -0.00010 0.00000 -0.00036 -0.00036 2.07621 R3 2.07622 -0.00011 0.00000 -0.00071 -0.00071 2.07552 R4 2.06992 -0.00005 0.00000 -0.00019 -0.00019 2.06974 R5 2.52926 -0.00023 0.00000 -0.00218 -0.00218 2.52709 R6 2.06300 -0.00004 0.00000 -0.00048 -0.00048 2.06252 R7 2.79970 0.00112 0.00000 0.00735 0.00735 2.80706 R8 2.06384 0.00016 0.00000 0.00071 0.00071 2.06455 R9 2.52797 -0.00013 0.00000 -0.00221 -0.00221 2.52576 R10 2.06437 0.00020 0.00000 0.00054 0.00054 2.06490 R11 2.83141 0.00001 0.00000 0.00097 0.00097 2.83238 R12 2.05999 -0.00004 0.00000 -0.00031 -0.00031 2.05967 R13 2.70033 -0.00007 0.00000 -0.00030 -0.00030 2.70002 R14 2.08701 -0.00006 0.00000 -0.00043 -0.00043 2.08658 R15 2.08278 -0.00005 0.00000 -0.00011 -0.00011 2.08266 R16 1.83218 -0.00001 0.00000 -0.00006 -0.00006 1.83212 A1 1.94303 0.00013 0.00000 -0.00067 -0.00067 1.94236 A2 1.94048 -0.00016 0.00000 0.00051 0.00051 1.94098 A3 1.94627 0.00002 0.00000 -0.00119 -0.00119 1.94508 A4 1.85895 0.00001 0.00000 0.00095 0.00095 1.85991 A5 1.88588 -0.00005 0.00000 -0.00032 -0.00033 1.88555 A6 1.88573 0.00004 0.00000 0.00084 0.00084 1.88657 A7 2.18180 -0.00010 0.00000 -0.00161 -0.00161 2.18019 A8 2.02739 0.00002 0.00000 0.00118 0.00118 2.02857 A9 2.07394 0.00007 0.00000 0.00046 0.00046 2.07440 A10 2.17001 0.00033 0.00000 0.00529 0.00388 2.17389 A11 2.06262 0.00064 0.00000 0.00790 0.00650 2.06911 A12 2.03948 -0.00042 0.00000 0.00050 -0.00092 2.03856 A13 2.17040 0.00034 0.00000 0.00451 0.00319 2.17358 A14 2.04351 -0.00041 0.00000 0.00056 -0.00077 2.04274 A15 2.05915 0.00061 0.00000 0.00761 0.00629 2.06544 A16 2.16886 -0.00007 0.00000 -0.00044 -0.00044 2.16842 A17 2.09956 0.00005 0.00000 -0.00011 -0.00011 2.09945 A18 2.01477 0.00001 0.00000 0.00055 0.00055 2.01532 A19 1.89529 0.00015 0.00000 -0.00128 -0.00128 1.89401 A20 1.90784 -0.00014 0.00000 0.00063 0.00063 1.90848 A21 1.91832 0.00001 0.00000 0.00020 0.00020 1.91852 A22 1.92328 -0.00000 0.00000 0.00018 0.00018 1.92347 A23 1.94697 -0.00005 0.00000 0.00010 0.00010 1.94707 A24 1.87193 0.00004 0.00000 0.00020 0.00020 1.87213 A25 1.87690 0.00002 0.00000 0.00010 0.00010 1.87700 D1 2.09755 -0.00007 0.00000 0.00021 0.00021 2.09776 D2 -1.03203 0.00009 0.00000 -0.00324 -0.00324 -1.03528 D3 -2.11593 -0.00007 0.00000 0.00130 0.00130 -2.11462 D4 1.03768 0.00009 0.00000 -0.00215 -0.00215 1.03553 D5 -0.01016 -0.00011 0.00000 0.00191 0.00191 -0.00826 D6 -3.13975 0.00005 0.00000 -0.00155 -0.00155 -3.14130 D7 3.05730 0.00212 0.00000 0.05605 0.05621 3.11351 D8 0.08046 -0.00191 0.00000 -0.04500 -0.04516 0.03530 D9 -0.09659 0.00195 0.00000 0.05960 0.05975 -0.03684 D10 -3.07344 -0.00208 0.00000 -0.04146 -0.04161 -3.11505 D11 -1.88496 -0.00633 0.00000 0.00000 0.00000 -1.88495 D12 1.10070 -0.00219 0.00000 0.09758 0.09751 1.19821 D13 1.09388 -0.00226 0.00000 0.10047 0.10039 1.19426 D14 -2.20364 0.00188 0.00000 0.19805 0.19789 -2.00575 D15 3.03556 0.00213 0.00000 0.05459 0.05474 3.09029 D16 -0.10796 0.00198 0.00000 0.05755 0.05769 -0.05027 D17 0.05118 -0.00195 0.00000 -0.04321 -0.04335 0.00783 D18 -3.09234 -0.00211 0.00000 -0.04026 -0.04040 -3.13274 D19 2.19471 -0.00006 0.00000 -0.00040 -0.00040 2.19431 D20 -1.98964 -0.00006 0.00000 -0.00057 -0.00057 -1.99022 D21 0.06050 -0.00010 0.00000 0.00016 0.00016 0.06066 D22 -0.94504 0.00009 0.00000 -0.00323 -0.00323 -0.94827 D23 1.15379 0.00009 0.00000 -0.00340 -0.00340 1.15039 D24 -3.07925 0.00005 0.00000 -0.00266 -0.00266 -3.08192 D25 2.96049 -0.00005 0.00000 0.00186 0.00186 2.96235 D26 0.87127 0.00004 0.00000 0.00177 0.00177 0.87304 D27 -1.20599 0.00003 0.00000 0.00133 0.00133 -1.20466 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.189819 0.001800 NO RMS Displacement 0.056368 0.001200 NO Predicted change in Energy=-4.104312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471610 -0.124063 -0.125189 2 6 0 0.526497 0.370500 1.291889 3 6 0 -0.259134 -0.061211 2.284219 4 6 0 -0.175129 0.409095 3.690725 5 6 0 0.299134 -0.319151 4.706188 6 6 0 0.439491 0.183563 6.111203 7 8 0 -0.247473 -0.714096 6.985123 8 1 0 -0.013642 -0.472825 7.894559 9 1 0 1.509999 0.230740 6.377618 10 1 0 0.038486 1.207421 6.185549 11 1 0 0.615787 -1.349246 4.543128 12 1 0 -0.475550 1.440946 3.888271 13 1 0 -0.979247 -0.855041 2.072426 14 1 0 1.264916 1.145744 1.503964 15 1 0 0.246668 0.692997 -0.824412 16 1 0 1.436743 -0.545839 -0.436514 17 1 0 -0.293739 -0.897529 -0.250003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501904 0.000000 3 C 2.518568 1.337277 0.000000 4 C 3.906882 2.499636 1.485430 0.000000 5 C 4.838389 3.490666 2.498826 1.336575 0.000000 6 C 6.244057 4.823723 3.897922 2.507456 1.498829 7 O 7.170896 5.847075 4.746039 3.481357 2.376616 8 H 8.041981 6.678188 5.630773 4.298381 3.207359 9 H 6.594743 5.181838 4.468890 3.176612 2.135943 10 H 6.464198 4.988636 4.113196 2.628137 2.141698 11 H 4.828565 3.679138 2.743572 2.108056 1.089932 12 H 4.410694 2.981803 2.208233 1.092700 2.089753 13 H 2.732916 2.092476 1.092513 2.205343 2.976263 14 H 2.212664 1.091440 2.094819 2.719983 3.651423 15 H 1.098680 2.158945 3.238558 4.543675 5.622699 16 H 1.098317 2.157685 3.242414 4.532564 5.271900 17 H 1.095257 2.158268 2.668878 4.153393 5.024923 6 7 8 9 10 6 C 0.000000 7 O 1.428792 0.000000 8 H 1.953595 0.969517 0.000000 9 H 1.104170 2.085782 2.262210 0.000000 10 H 1.102097 2.100790 2.397219 1.776555 0.000000 11 H 2.199873 2.666828 3.520850 2.580954 3.093116 12 H 2.712884 3.779777 4.463880 3.406443 2.365640 13 H 4.404911 4.968898 5.914027 5.090182 4.712463 14 H 4.778469 5.982426 6.715220 4.964857 4.839955 15 H 6.956972 7.950655 8.800418 7.326591 7.031894 16 H 6.663268 7.612200 8.456697 6.858632 6.991478 17 H 6.493945 7.237598 8.160436 6.960734 6.779197 11 12 13 14 15 11 H 0.000000 12 H 3.066761 0.000000 13 H 2.982070 2.970280 0.000000 14 H 3.985331 2.966695 3.059830 0.000000 15 H 5.754780 4.826014 3.505847 2.581307 0.000000 16 H 5.110408 5.129127 3.496769 2.580007 1.761096 17 H 4.899529 4.756767 2.421859 3.111394 1.775320 16 17 16 H 0.000000 17 H 1.775680 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1890937 0.7966655 0.7864761 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0746313672 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.33D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.026735 -0.008740 -0.001777 Rot= 1.000000 -0.000036 0.000235 0.000196 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) = -309.820633186 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082949 0.000132195 0.000199053 2 6 -0.002099468 0.002283304 -0.000897599 3 6 0.001833576 -0.004102978 0.001587742 4 6 0.003581350 0.002903446 -0.001524766 5 6 -0.002935357 -0.001255578 0.000726240 6 6 0.000002641 -0.000060411 0.000011969 7 8 0.000003379 0.000024878 0.000002350 8 1 -0.000000120 0.000002185 -0.000021952 9 1 0.000051937 0.000007017 -0.000013684 10 1 -0.000001911 0.000001448 -0.000011191 11 1 0.000005482 0.000014883 0.000012201 12 1 -0.000334382 -0.000090258 -0.000078096 13 1 -0.000192769 0.000253647 0.000152302 14 1 0.000005904 -0.000004024 -0.000003670 15 1 0.000055346 -0.000010187 0.000000218 16 1 0.000062022 -0.000040819 -0.000067447 17 1 0.000045318 -0.000058749 -0.000073671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102978 RMS 0.001152940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003264155 RMS 0.000569394 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 36 out of 51 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= -4.22D-04 DEPred=-4.10D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 1.5202D+00 8.4497D-01 Trust test= 1.03D+00 RLast= 2.82D-01 DXMaxT set to 9.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00232 0.00289 0.00804 0.01748 Eigenvalues --- 0.01954 0.02777 0.03044 0.03259 0.06616 Eigenvalues --- 0.06982 0.07203 0.07830 0.11515 0.11772 Eigenvalues --- 0.13041 0.14080 0.14342 0.15667 0.16102 Eigenvalues --- 0.16248 0.16757 0.17088 0.17711 0.18198 Eigenvalues --- 0.20440 0.22230 0.24346 0.31724 0.32736 Eigenvalues --- 0.33611 0.33827 0.33847 0.34210 0.34275 Eigenvalues --- 0.34697 0.35007 0.35063 0.36052 0.36685 Eigenvalues --- 0.38248 0.53756 0.61830 0.627341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.12393961D-06 EMin= 2.26856505D-03 Quartic linear search produced a step of 0.14304. Iteration 1 RMS(Cart)= 0.00728498 RMS(Int)= 0.00007765 Iteration 2 RMS(Cart)= 0.00004672 RMS(Int)= 0.00006805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006805 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000377 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000402 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83819 -0.00007 0.00015 -0.00046 -0.00031 2.83788 R2 2.07621 -0.00002 -0.00005 -0.00000 -0.00005 2.07615 R3 2.07552 0.00009 -0.00010 0.00036 0.00026 2.07578 R4 2.06974 0.00002 -0.00003 0.00009 0.00007 2.06980 R5 2.52709 0.00019 -0.00031 0.00038 0.00007 2.52716 R6 2.06252 0.00000 -0.00007 0.00006 -0.00001 2.06251 R7 2.80706 -0.00034 0.00105 -0.00148 -0.00043 2.80663 R8 2.06455 -0.00009 0.00010 -0.00024 -0.00014 2.06441 R9 2.52576 0.00021 -0.00032 0.00042 0.00011 2.52587 R10 2.06490 -0.00001 0.00008 -0.00006 0.00001 2.06492 R11 2.83238 -0.00003 0.00014 -0.00022 -0.00008 2.83230 R12 2.05967 -0.00001 -0.00005 -0.00005 -0.00009 2.05958 R13 2.70002 -0.00003 -0.00004 0.00000 -0.00004 2.69998 R14 2.08658 0.00005 -0.00006 0.00020 0.00014 2.08671 R15 2.08266 0.00000 -0.00002 0.00004 0.00002 2.08268 R16 1.83212 -0.00002 -0.00001 -0.00004 -0.00005 1.83207 A1 1.94236 -0.00001 -0.00010 -0.00004 -0.00013 1.94223 A2 1.94098 0.00002 0.00007 -0.00004 0.00003 1.94101 A3 1.94508 0.00013 -0.00017 0.00119 0.00102 1.94609 A4 1.85991 -0.00005 0.00014 -0.00070 -0.00056 1.85935 A5 1.88555 -0.00001 -0.00005 0.00027 0.00022 1.88577 A6 1.88657 -0.00009 0.00012 -0.00077 -0.00065 1.88592 A7 2.18019 0.00021 -0.00023 0.00144 0.00121 2.18139 A8 2.02857 -0.00011 0.00017 -0.00061 -0.00045 2.02812 A9 2.07440 -0.00010 0.00007 -0.00081 -0.00074 2.07366 A10 2.17389 0.00011 0.00055 0.00058 0.00090 2.17479 A11 2.06911 0.00025 0.00093 0.00081 0.00151 2.07063 A12 2.03856 -0.00027 -0.00013 -0.00137 -0.00173 2.03682 A13 2.17358 0.00007 0.00046 0.00005 0.00028 2.17386 A14 2.04274 -0.00019 -0.00011 -0.00041 -0.00075 2.04199 A15 2.06544 0.00020 0.00090 0.00044 0.00112 2.06657 A16 2.16842 0.00003 -0.00006 0.00023 0.00017 2.16858 A17 2.09945 -0.00000 -0.00002 -0.00015 -0.00017 2.09928 A18 2.01532 -0.00003 0.00008 -0.00008 -0.00001 2.01531 A19 1.89401 0.00003 -0.00018 0.00021 0.00003 1.89404 A20 1.90848 -0.00003 0.00009 -0.00026 -0.00017 1.90830 A21 1.91852 -0.00002 0.00003 -0.00010 -0.00007 1.91845 A22 1.92347 0.00002 0.00003 0.00020 0.00023 1.92370 A23 1.94707 -0.00001 0.00001 0.00000 0.00002 1.94709 A24 1.87213 0.00001 0.00003 -0.00007 -0.00004 1.87209 A25 1.87700 -0.00002 0.00001 -0.00008 -0.00006 1.87693 D1 2.09776 0.00005 0.00003 0.00277 0.00281 2.10056 D2 -1.03528 0.00002 -0.00046 0.00016 -0.00030 -1.03558 D3 -2.11462 -0.00001 0.00019 0.00184 0.00203 -2.11259 D4 1.03553 -0.00003 -0.00031 -0.00077 -0.00108 1.03445 D5 -0.00826 -0.00001 0.00027 0.00164 0.00192 -0.00634 D6 -3.14130 -0.00004 -0.00022 -0.00097 -0.00119 3.14070 D7 3.11351 0.00083 0.00804 -0.00231 0.00576 3.11927 D8 0.03530 -0.00091 -0.00646 -0.00263 -0.00912 0.02618 D9 -0.03684 0.00085 0.00855 0.00037 0.00894 -0.02790 D10 -3.11505 -0.00088 -0.00595 0.00005 -0.00594 -3.12099 D11 -1.88495 -0.00326 0.00000 0.00000 -0.00000 -1.88495 D12 1.19821 -0.00150 0.01395 0.00162 0.01555 1.21377 D13 1.19426 -0.00154 0.01436 0.00039 0.01473 1.20899 D14 -2.00575 0.00023 0.02831 0.00200 0.03028 -1.97548 D15 3.09029 0.00083 0.00783 -0.00288 0.00498 3.09527 D16 -0.05027 0.00087 0.00825 0.00111 0.00938 -0.04089 D17 0.00783 -0.00094 -0.00620 -0.00449 -0.01072 -0.00289 D18 -3.13274 -0.00091 -0.00578 -0.00050 -0.00631 -3.13905 D19 2.19431 0.00001 -0.00006 0.00321 0.00315 2.19746 D20 -1.99022 0.00003 -0.00008 0.00342 0.00334 -1.98688 D21 0.06066 0.00001 0.00002 0.00313 0.00315 0.06381 D22 -0.94827 -0.00003 -0.00046 -0.00061 -0.00107 -0.94934 D23 1.15039 -0.00001 -0.00049 -0.00039 -0.00088 1.14951 D24 -3.08192 -0.00003 -0.00038 -0.00068 -0.00106 -3.08298 D25 2.96235 0.00000 0.00027 -0.00023 0.00004 2.96239 D26 0.87304 0.00001 0.00025 -0.00016 0.00009 0.87313 D27 -1.20466 -0.00001 0.00019 -0.00021 -0.00002 -1.20468 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.021685 0.001800 NO RMS Displacement 0.007279 0.001200 NO Predicted change in Energy=-8.552106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470058 -0.124009 -0.126851 2 6 0 0.529715 0.366845 1.291150 3 6 0 -0.255453 -0.062602 2.284879 4 6 0 -0.171103 0.409295 3.690592 5 6 0 0.302901 -0.317677 4.707162 6 6 0 0.437843 0.184849 6.112729 7 8 0 -0.244814 -0.717740 6.984907 8 1 0 -0.013940 -0.475598 7.894841 9 1 0 1.507731 0.238705 6.380664 10 1 0 0.030244 1.206110 6.187115 11 1 0 0.627262 -1.345247 4.543649 12 1 0 -0.485402 1.436930 3.888558 13 1 0 -0.986410 -0.846390 2.073221 14 1 0 1.274276 1.135981 1.503967 15 1 0 0.250497 0.696337 -0.823889 16 1 0 1.432176 -0.551440 -0.440277 17 1 0 -0.300167 -0.892344 -0.253670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501740 0.000000 3 C 2.519241 1.337314 0.000000 4 C 3.907476 2.500054 1.485204 0.000000 5 C 4.840778 3.491296 2.498855 1.336631 0.000000 6 C 6.247302 4.825887 3.897990 2.507576 1.498786 7 O 7.172214 5.847656 4.745480 3.482550 2.376586 8 H 8.043967 6.679371 5.630326 4.299238 3.207277 9 H 6.599703 5.184216 4.469347 3.175544 2.135834 10 H 6.467521 4.992425 4.113235 2.628324 2.141619 11 H 4.830083 3.676890 2.743430 2.107964 1.089884 12 H 4.412816 2.986984 2.207546 1.092707 2.090497 13 H 2.735590 2.093373 1.092438 2.203941 2.979849 14 H 2.212217 1.091435 2.094395 2.720022 3.649267 15 H 1.098653 2.158685 3.239817 4.543201 5.623477 16 H 1.098455 2.157666 3.242457 4.534048 5.275039 17 H 1.095293 2.158872 2.671086 4.155492 5.030286 6 7 8 9 10 6 C 0.000000 7 O 1.428770 0.000000 8 H 1.953515 0.969492 0.000000 9 H 1.104242 2.085979 2.262397 0.000000 10 H 1.102109 2.100792 2.397169 1.776598 0.000000 11 H 2.199792 2.667212 3.521067 2.580457 3.093030 12 H 2.714226 3.779929 4.464341 3.408654 2.366968 13 H 4.405629 4.969021 5.913919 5.094334 4.708552 14 H 4.779640 5.982024 6.715650 4.964050 4.846072 15 H 6.957973 7.951242 8.801114 7.327732 7.032963 16 H 6.668786 7.614020 8.459976 6.866971 6.998337 17 H 6.498925 7.240893 8.164179 6.968655 6.782064 11 12 13 14 15 11 H 0.000000 12 H 3.067193 0.000000 13 H 2.992625 2.959731 0.000000 14 H 3.976781 2.978811 3.060154 0.000000 15 H 5.755040 4.826716 3.507592 2.580760 0.000000 16 H 5.110532 5.135127 3.500604 2.579226 1.760815 17 H 4.907088 4.755825 2.426409 3.111632 1.775469 16 17 16 H 0.000000 17 H 1.775401 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2040471 0.7962650 0.7860918 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.0518726680 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.33D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.002133 -0.001285 0.000081 Rot= 1.000000 -0.000007 -0.000036 -0.000206 Ang= -0.02 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) = -309.820642193 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028194 0.000030826 0.000046184 2 6 -0.001811542 0.001950004 -0.000580000 3 6 0.001435096 -0.003420615 0.001104646 4 6 0.002889409 0.002401709 -0.001043849 5 6 -0.002488272 -0.000952759 0.000494426 6 6 -0.000044876 -0.000033864 0.000024549 7 8 0.000023022 0.000026387 -0.000006795 8 1 -0.000001820 0.000000003 -0.000000411 9 1 0.000001639 -0.000003775 -0.000007862 10 1 0.000000808 0.000004087 0.000000445 11 1 0.000005610 -0.000008258 -0.000004425 12 1 -0.000011999 0.000010161 -0.000027678 13 1 -0.000010677 0.000004230 0.000026978 14 1 0.000007608 0.000003675 -0.000007800 15 1 0.000007583 0.000000039 -0.000003464 16 1 0.000016003 -0.000006021 -0.000005813 17 1 0.000010603 -0.000005829 -0.000009131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420615 RMS 0.000938949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818449 RMS 0.000485470 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 36 out of 51 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= -9.01D-06 DEPred=-8.55D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 1.5202D+00 1.3212D-01 Trust test= 1.05D+00 RLast= 4.40D-02 DXMaxT set to 9.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00289 0.00777 0.01749 Eigenvalues --- 0.01955 0.02774 0.03052 0.03260 0.06615 Eigenvalues --- 0.06971 0.07197 0.07833 0.11515 0.11774 Eigenvalues --- 0.13021 0.14072 0.14349 0.15642 0.16099 Eigenvalues --- 0.16249 0.16758 0.17086 0.17682 0.18155 Eigenvalues --- 0.20358 0.22233 0.24325 0.31721 0.32713 Eigenvalues --- 0.33613 0.33827 0.33842 0.34210 0.34277 Eigenvalues --- 0.34692 0.35011 0.35065 0.36047 0.36591 Eigenvalues --- 0.38233 0.53756 0.61799 0.627541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.27940103D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02677 -0.02677 Iteration 1 RMS(Cart)= 0.00039174 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000033 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 2.83788 -0.00003 -0.00001 -0.00011 -0.00012 2.83776 R2 2.07615 0.00000 -0.00000 0.00001 0.00001 2.07616 R3 2.07578 0.00002 0.00001 0.00004 0.00005 2.07583 R4 2.06980 -0.00000 0.00000 -0.00001 -0.00001 2.06980 R5 2.52716 -0.00001 0.00000 -0.00003 -0.00003 2.52713 R6 2.06251 0.00001 -0.00000 0.00003 0.00003 2.06254 R7 2.80663 -0.00006 -0.00001 -0.00016 -0.00017 2.80646 R8 2.06441 -0.00000 -0.00000 0.00003 0.00002 2.06443 R9 2.52587 0.00002 0.00000 0.00001 0.00001 2.52587 R10 2.06492 0.00001 0.00000 0.00004 0.00004 2.06495 R11 2.83230 0.00001 -0.00000 0.00001 0.00000 2.83230 R12 2.05958 0.00001 -0.00000 0.00003 0.00002 2.05961 R13 2.69998 -0.00003 -0.00000 -0.00010 -0.00010 2.69989 R14 2.08671 -0.00000 0.00000 0.00001 0.00002 2.08673 R15 2.08268 0.00000 0.00000 0.00002 0.00002 2.08270 R16 1.83207 -0.00000 -0.00000 -0.00000 -0.00000 1.83207 A1 1.94223 0.00000 -0.00000 0.00002 0.00001 1.94224 A2 1.94101 -0.00001 0.00000 -0.00008 -0.00008 1.94093 A3 1.94609 0.00002 0.00003 0.00013 0.00016 1.94625 A4 1.85935 -0.00000 -0.00002 -0.00006 -0.00008 1.85927 A5 1.88577 -0.00000 0.00001 0.00004 0.00004 1.88582 A6 1.88592 -0.00001 -0.00002 -0.00005 -0.00006 1.88585 A7 2.18139 0.00003 0.00003 0.00014 0.00018 2.18157 A8 2.02812 -0.00002 -0.00001 -0.00012 -0.00014 2.02799 A9 2.07366 -0.00000 -0.00002 -0.00002 -0.00004 2.07362 A10 2.17479 0.00003 0.00002 0.00008 0.00011 2.17489 A11 2.07063 0.00008 0.00004 0.00013 0.00017 2.07079 A12 2.03682 -0.00005 -0.00005 -0.00021 -0.00026 2.03656 A13 2.17386 0.00007 0.00001 0.00029 0.00030 2.17416 A14 2.04199 -0.00007 -0.00002 -0.00031 -0.00033 2.04165 A15 2.06657 0.00005 0.00003 0.00002 0.00005 2.06662 A16 2.16858 -0.00001 0.00000 -0.00005 -0.00004 2.16854 A17 2.09928 0.00000 -0.00000 0.00000 -0.00000 2.09928 A18 2.01531 0.00001 -0.00000 0.00005 0.00004 2.01536 A19 1.89404 0.00003 0.00000 0.00012 0.00012 1.89416 A20 1.90830 -0.00002 -0.00000 -0.00009 -0.00010 1.90821 A21 1.91845 -0.00001 -0.00000 -0.00001 -0.00001 1.91844 A22 1.92370 -0.00001 0.00001 -0.00001 -0.00000 1.92369 A23 1.94709 -0.00001 0.00000 0.00002 0.00002 1.94711 A24 1.87209 0.00000 -0.00000 -0.00004 -0.00004 1.87205 A25 1.87693 0.00000 -0.00000 0.00001 0.00001 1.87694 D1 2.10056 0.00001 0.00008 -0.00019 -0.00011 2.10045 D2 -1.03558 0.00001 -0.00001 -0.00017 -0.00018 -1.03576 D3 -2.11259 -0.00000 0.00005 -0.00031 -0.00026 -2.11285 D4 1.03445 -0.00000 -0.00003 -0.00029 -0.00032 1.03413 D5 -0.00634 -0.00001 0.00005 -0.00033 -0.00028 -0.00662 D6 3.14070 -0.00001 -0.00003 -0.00032 -0.00035 3.14035 D7 3.11927 0.00071 0.00015 -0.00004 0.00011 3.11939 D8 0.02618 -0.00071 -0.00024 0.00004 -0.00020 0.02598 D9 -0.02790 0.00071 0.00024 -0.00006 0.00018 -0.02772 D10 -3.12099 -0.00071 -0.00016 0.00002 -0.00014 -3.12113 D11 -1.88495 -0.00282 -0.00000 0.00000 -0.00000 -1.88496 D12 1.21377 -0.00141 0.00042 0.00011 0.00052 1.21429 D13 1.20899 -0.00142 0.00039 -0.00007 0.00032 1.20931 D14 -1.97548 -0.00001 0.00081 0.00004 0.00085 -1.97463 D15 3.09527 0.00072 0.00013 0.00036 0.00049 3.09576 D16 -0.04089 0.00072 0.00025 0.00020 0.00045 -0.04043 D17 -0.00289 -0.00070 -0.00029 0.00026 -0.00003 -0.00292 D18 -3.13905 -0.00071 -0.00017 0.00010 -0.00007 -3.13912 D19 2.19746 0.00000 0.00008 -0.00009 -0.00001 2.19745 D20 -1.98688 0.00000 0.00009 -0.00008 0.00001 -1.98687 D21 0.06381 -0.00001 0.00008 -0.00019 -0.00011 0.06371 D22 -0.94934 0.00000 -0.00003 0.00006 0.00003 -0.94930 D23 1.14951 0.00000 -0.00002 0.00007 0.00005 1.14956 D24 -3.08298 -0.00000 -0.00003 -0.00004 -0.00007 -3.08305 D25 2.96239 -0.00000 0.00000 0.00019 0.00019 2.96258 D26 0.87313 0.00000 0.00000 0.00023 0.00023 0.87337 D27 -1.20468 0.00001 -0.00000 0.00028 0.00028 -1.20440 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-6.258764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3373 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4852 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3366 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0927 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4988 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4288 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1042 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2815 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2117 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.503 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5326 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0469 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9846 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2029 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8117 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.606 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6381 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.7014 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 124.5533 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.9973 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 118.4055 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.2506 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2799 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4688 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5205 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3378 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.919 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2197 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5601 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.263 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5404 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.3535 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.3343 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.0425 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.2697 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.3633 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.9488 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7212 -DE/DX = 0.0007 ! ! D8 D(1,2,3,13) 1.5001 -DE/DX = -0.0007 ! ! D9 D(14,2,3,4) -1.5985 -DE/DX = 0.0007 ! ! D10 D(14,2,3,13) -178.8196 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) -107.9999 -DE/DX = -0.0028 ! ! D12 D(2,3,4,12) 69.5436 -DE/DX = -0.0014 ! ! D13 D(13,3,4,5) 69.27 -DE/DX = -0.0014 ! ! D14 D(13,3,4,12) -113.1864 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.3459 -DE/DX = 0.0007 ! ! D16 D(3,4,5,11) -2.3426 -DE/DX = 0.0007 ! ! D17 D(12,4,5,6) -0.1658 -DE/DX = -0.0007 ! ! D18 D(12,4,5,11) -179.8542 -DE/DX = -0.0007 ! ! D19 D(4,5,6,7) 125.9051 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.8397 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.6561 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.3929 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.8623 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.6419 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.7323 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.0268 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02816951 RMS(Int)= 0.01081746 Iteration 2 RMS(Cart)= 0.00048386 RMS(Int)= 0.01081397 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.01081397 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01081397 Iteration 1 RMS(Cart)= 0.01419252 RMS(Int)= 0.00544245 Iteration 2 RMS(Cart)= 0.00715253 RMS(Int)= 0.00608281 Iteration 3 RMS(Cart)= 0.00360043 RMS(Int)= 0.00680613 Iteration 4 RMS(Cart)= 0.00181118 RMS(Int)= 0.00724105 Iteration 5 RMS(Cart)= 0.00091078 RMS(Int)= 0.00747424 Iteration 6 RMS(Cart)= 0.00045792 RMS(Int)= 0.00759475 Iteration 7 RMS(Cart)= 0.00023021 RMS(Int)= 0.00765612 Iteration 8 RMS(Cart)= 0.00011573 RMS(Int)= 0.00768716 Iteration 9 RMS(Cart)= 0.00005817 RMS(Int)= 0.00770281 Iteration 10 RMS(Cart)= 0.00002924 RMS(Int)= 0.00771069 Iteration 11 RMS(Cart)= 0.00001470 RMS(Int)= 0.00771466 Iteration 12 RMS(Cart)= 0.00000739 RMS(Int)= 0.00771665 Iteration 13 RMS(Cart)= 0.00000371 RMS(Int)= 0.00771765 Iteration 14 RMS(Cart)= 0.00000187 RMS(Int)= 0.00771816 Iteration 15 RMS(Cart)= 0.00000094 RMS(Int)= 0.00771841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496439 -0.136274 -0.104103 2 6 0 0.522577 0.359496 1.313169 3 6 0 -0.316962 -0.031427 2.278139 4 6 0 -0.241372 0.416275 3.692165 5 6 0 0.283917 -0.304907 4.687565 6 6 0 0.443888 0.188862 6.093633 7 8 0 -0.185266 -0.742166 6.976188 8 1 0 0.064160 -0.501017 7.881493 9 1 0 1.519016 0.273362 6.331295 10 1 0 0.007500 1.196401 6.189662 11 1 0 0.634804 -1.320492 4.504690 12 1 0 -0.552393 1.441720 3.906181 13 1 0 -1.050505 -0.807034 2.046113 14 1 0 1.290090 1.098267 1.551023 15 1 0 0.337721 0.688662 -0.812382 16 1 0 1.451408 -0.604750 -0.378872 17 1 0 -0.299605 -0.872973 -0.257216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501709 0.000000 3 C 2.519462 1.337466 0.000000 4 C 3.906575 2.499294 1.485133 0.000000 5 C 4.799343 3.447455 2.498236 1.336733 0.000000 6 C 6.206481 4.784156 3.896847 2.507658 1.498808 7 O 7.138792 5.812443 4.753331 3.482806 2.376788 8 H 8.005601 6.640295 5.635898 4.299446 3.207479 9 H 6.528998 5.116826 4.460021 3.175594 2.135816 10 H 6.451865 4.974526 4.112524 2.628312 2.141641 11 H 4.760514 3.608430 2.743188 2.108137 1.089944 12 H 4.435368 3.008402 2.208192 1.092737 2.088225 13 H 2.732468 2.091073 1.092469 2.204693 3.001681 14 H 2.212107 1.091528 2.094642 2.719372 3.580388 15 H 1.098803 2.158816 3.240132 4.549779 5.589230 16 H 1.098606 2.157660 3.242767 4.525631 5.207852 17 H 1.095379 2.158952 2.671428 4.154896 5.011393 6 7 8 9 10 6 C 0.000000 7 O 1.428829 0.000000 8 H 1.953604 0.969506 0.000000 9 H 1.104321 2.086088 2.262605 0.000000 10 H 1.102175 2.100909 2.397233 1.776722 0.000000 11 H 2.199850 2.667448 3.521359 2.580443 3.093120 12 H 2.710568 3.785378 4.467379 3.396613 2.363884 13 H 4.428029 5.005846 5.948764 5.111994 4.722513 14 H 4.709393 5.915766 6.643453 4.856324 4.813693 15 H 6.924891 7.936158 8.779158 7.252589 7.028191 16 H 6.598351 7.536212 8.376684 6.767717 6.962374 17 H 6.481787 7.235490 8.155321 6.930364 6.777821 11 12 13 14 15 11 H 0.000000 12 H 3.065529 0.000000 13 H 3.024651 2.960552 0.000000 14 H 3.873493 3.009896 3.058378 0.000000 15 H 5.691767 4.860476 3.512160 2.580788 0.000000 16 H 5.002830 5.154118 3.490134 2.578911 1.761007 17 H 4.873310 4.770281 2.423535 3.111695 1.775696 16 17 16 H 0.000000 17 H 1.775610 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5811646 0.8025525 0.7951993 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.3401356438 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.028198 0.000884 -0.000945 Rot= 0.999981 -0.000346 -0.001455 -0.006017 Ang= -0.71 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) = -309.819788436 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256320 0.000213029 -0.000173068 2 6 -0.001874805 0.002436945 -0.000383764 3 6 0.002966368 -0.007283210 0.001268440 4 6 0.006173865 0.005168524 -0.001184149 5 6 -0.002829518 -0.001369155 0.000394071 6 6 -0.000331445 -0.000058990 0.000119727 7 8 0.000079141 0.000084126 0.000021686 8 1 -0.000018336 -0.000000554 -0.000003800 9 1 -0.000031530 -0.000043894 -0.000098463 10 1 0.000024874 -0.000048236 0.000019470 11 1 -0.000212658 -0.000016836 0.000041350 12 1 -0.002034292 -0.000504441 0.000311256 13 1 -0.001495410 0.001349500 -0.000377532 14 1 -0.000175858 0.000097936 -0.000053677 15 1 0.000008979 -0.000121117 0.000003859 16 1 -0.000045966 0.000061494 0.000109750 17 1 0.000052912 0.000034878 -0.000015156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283210 RMS 0.001762567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942929 RMS 0.000762665 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 37 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00289 0.00778 0.01750 Eigenvalues --- 0.01953 0.02786 0.03052 0.03261 0.06615 Eigenvalues --- 0.06971 0.07198 0.07832 0.11512 0.11767 Eigenvalues --- 0.12962 0.14060 0.14319 0.15633 0.16093 Eigenvalues --- 0.16243 0.16758 0.17086 0.17676 0.18158 Eigenvalues --- 0.20353 0.22232 0.24327 0.31720 0.32713 Eigenvalues --- 0.33613 0.33827 0.33842 0.34210 0.34277 Eigenvalues --- 0.34692 0.35011 0.35065 0.36047 0.36595 Eigenvalues --- 0.38234 0.53756 0.61797 0.627531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.34183832D-04 EMin= 2.26831023D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05724875 RMS(Int)= 0.00240860 Iteration 2 RMS(Cart)= 0.00292298 RMS(Int)= 0.00048437 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00048432 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048432 Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00001752 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00001961 Iteration 4 RMS(Cart)= 0.00000512 RMS(Int)= 0.00002086 Iteration 5 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002154 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00002189 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83782 0.00001 0.00000 -0.00019 -0.00019 2.83763 R2 2.07644 -0.00009 0.00000 -0.00036 -0.00036 2.07608 R3 2.07606 -0.00009 0.00000 -0.00007 -0.00007 2.07600 R4 2.06997 -0.00006 0.00000 -0.00020 -0.00020 2.06977 R5 2.52744 -0.00027 0.00000 -0.00192 -0.00192 2.52552 R6 2.06269 -0.00007 0.00000 -0.00038 -0.00038 2.06231 R7 2.80650 0.00065 0.00000 0.00385 0.00385 2.81035 R8 2.06447 0.00013 0.00000 0.00061 0.00061 2.06508 R9 2.52606 -0.00015 0.00000 -0.00169 -0.00169 2.52437 R10 2.06497 0.00017 0.00000 0.00068 0.00068 2.06565 R11 2.83234 0.00000 0.00000 0.00076 0.00076 2.83310 R12 2.05970 -0.00006 0.00000 -0.00027 -0.00027 2.05942 R13 2.70009 -0.00007 0.00000 -0.00097 -0.00097 2.69913 R14 2.08686 -0.00006 0.00000 -0.00019 -0.00019 2.08668 R15 2.08281 -0.00005 0.00000 0.00001 0.00001 2.08282 R16 1.83210 -0.00001 0.00000 -0.00013 -0.00013 1.83198 A1 1.94229 0.00013 0.00000 -0.00051 -0.00051 1.94179 A2 1.94088 -0.00017 0.00000 -0.00005 -0.00005 1.94083 A3 1.94615 0.00004 0.00000 0.00078 0.00078 1.94694 A4 1.85927 0.00001 0.00000 -0.00015 -0.00015 1.85912 A5 1.88583 -0.00005 0.00000 0.00020 0.00020 1.88603 A6 1.88595 0.00004 0.00000 -0.00030 -0.00030 1.88564 A7 2.18157 -0.00006 0.00000 0.00072 0.00071 2.18229 A8 2.02789 0.00004 0.00000 -0.00004 -0.00005 2.02784 A9 2.07371 0.00002 0.00000 -0.00065 -0.00066 2.07306 A10 2.17352 0.00005 0.00000 0.00444 0.00281 2.17633 A11 2.06662 0.00031 0.00000 0.00638 0.00475 2.07136 A12 2.03803 -0.00009 0.00000 -0.00090 -0.00253 2.03549 A13 2.17288 0.00007 0.00000 0.00447 0.00286 2.17574 A14 2.04303 -0.00011 0.00000 -0.00032 -0.00193 2.04110 A15 2.06269 0.00030 0.00000 0.00527 0.00365 2.06634 A16 2.16854 -0.00005 0.00000 -0.00037 -0.00038 2.16817 A17 2.09933 0.00001 0.00000 -0.00046 -0.00046 2.09887 A18 2.01530 0.00004 0.00000 0.00081 0.00081 2.01610 A19 1.89420 0.00016 0.00000 -0.00022 -0.00022 1.89398 A20 1.90817 -0.00015 0.00000 -0.00041 -0.00041 1.90777 A21 1.91839 0.00001 0.00000 0.00019 0.00019 1.91857 A22 1.92369 -0.00000 0.00000 0.00033 0.00033 1.92402 A23 1.94711 -0.00006 0.00000 0.00023 0.00023 1.94735 A24 1.87210 0.00003 0.00000 -0.00014 -0.00014 1.87197 A25 1.87697 0.00002 0.00000 0.00004 0.00004 1.87701 D1 2.10044 -0.00007 0.00000 0.00143 0.00143 2.10186 D2 -1.03577 0.00010 0.00000 -0.00352 -0.00352 -1.03929 D3 -2.11286 -0.00008 0.00000 0.00087 0.00087 -2.11199 D4 1.03412 0.00009 0.00000 -0.00407 -0.00407 1.03005 D5 -0.00662 -0.00012 0.00000 0.00099 0.00099 -0.00564 D6 3.14035 0.00005 0.00000 -0.00396 -0.00396 3.13639 D7 3.08784 0.00157 0.00000 0.05875 0.05890 -3.13644 D8 0.05751 -0.00135 0.00000 -0.05073 -0.05087 0.00664 D9 -0.05926 0.00139 0.00000 0.06381 0.06396 0.00470 D10 -3.08960 -0.00152 0.00000 -0.04566 -0.04581 -3.13541 D11 -1.75929 -0.00394 0.00000 0.00000 0.00000 -1.75929 D12 1.27738 -0.00099 0.00000 0.10776 0.10769 1.38507 D13 1.27270 -0.00105 0.00000 0.10826 0.10815 1.38084 D14 -1.97382 0.00190 0.00000 0.21602 0.21584 -1.75798 D15 3.06421 0.00157 0.00000 0.05860 0.05872 3.12293 D16 -0.07199 0.00141 0.00000 0.06362 0.06374 -0.00825 D17 0.02862 -0.00139 0.00000 -0.04997 -0.05010 -0.02147 D18 -3.10757 -0.00155 0.00000 -0.04495 -0.04507 3.13054 D19 2.19744 -0.00006 0.00000 0.00238 0.00238 2.19982 D20 -1.98688 -0.00006 0.00000 0.00241 0.00241 -1.98447 D21 0.06371 -0.00010 0.00000 0.00211 0.00212 0.06582 D22 -0.94931 0.00009 0.00000 -0.00243 -0.00243 -0.95174 D23 1.14955 0.00009 0.00000 -0.00240 -0.00240 1.14715 D24 -3.08305 0.00005 0.00000 -0.00269 -0.00270 -3.08574 D25 2.96257 -0.00005 0.00000 0.00243 0.00243 2.96500 D26 0.87338 0.00004 0.00000 0.00286 0.00286 0.87624 D27 -1.20446 0.00003 0.00000 0.00266 0.00266 -1.20180 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.191109 0.001800 NO RMS Displacement 0.058284 0.001200 NO Predicted change in Energy=-4.575280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475572 -0.134508 -0.120116 2 6 0 0.554855 0.326370 1.306815 3 6 0 -0.278295 -0.049417 2.281872 4 6 0 -0.196482 0.416816 3.691700 5 6 0 0.331533 -0.288587 4.695728 6 6 0 0.429736 0.200374 6.109556 7 8 0 -0.179401 -0.765922 6.967062 8 1 0 0.031597 -0.520067 7.880762 9 1 0 1.492869 0.332336 6.377211 10 1 0 -0.055132 1.185970 6.200689 11 1 0 0.735934 -1.284158 4.514185 12 1 0 -0.602839 1.407797 3.910084 13 1 0 -1.082291 -0.750158 2.043661 14 1 0 1.361900 1.021567 1.544239 15 1 0 0.338992 0.713198 -0.805456 16 1 0 1.402404 -0.638140 -0.427028 17 1 0 -0.355536 -0.831466 -0.272219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501608 0.000000 3 C 2.518949 1.336447 0.000000 4 C 3.909675 2.502072 1.487172 0.000000 5 C 4.820460 3.451488 2.501158 1.335839 0.000000 6 C 6.238834 4.806022 3.900623 2.506995 1.499211 7 O 7.145331 5.811250 4.740692 3.482407 2.376523 8 H 8.022457 6.648837 5.627176 4.298606 3.207489 9 H 6.593034 5.156435 4.478232 3.173801 2.135798 10 H 6.479034 5.006096 4.114985 2.628041 2.142133 11 H 4.781864 3.593579 2.745262 2.106940 1.089799 12 H 4.447942 3.047416 2.209044 1.093097 2.089977 13 H 2.736402 2.093347 1.092791 2.205113 3.040626 14 H 2.211824 1.091325 2.093167 2.721372 3.565114 15 H 1.098613 2.158222 3.239479 4.538611 5.591659 16 H 1.098571 2.157506 3.241834 4.542388 5.245148 17 H 1.095274 2.159339 2.672255 4.158865 5.044529 6 7 8 9 10 6 C 0.000000 7 O 1.428317 0.000000 8 H 1.953131 0.969440 0.000000 9 H 1.104222 2.085805 2.263310 0.000000 10 H 1.102181 2.100631 2.395982 1.776559 0.000000 11 H 2.200636 2.668897 3.523318 2.580091 3.093802 12 H 2.713256 3.774847 4.459311 3.411060 2.365599 13 H 4.440860 5.005530 5.946885 5.155861 4.699418 14 H 4.731321 5.914197 6.655664 4.883627 4.870065 15 H 6.934595 7.928969 8.778714 7.284724 7.033130 16 H 6.661540 7.562473 8.420952 6.873695 7.026978 17 H 6.512172 7.241719 8.168105 6.998997 6.786665 11 12 13 14 15 11 H 0.000000 12 H 3.066574 0.000000 13 H 3.113614 2.893127 0.000000 14 H 3.811663 3.099450 3.059821 0.000000 15 H 5.696101 4.858583 3.504130 2.581182 0.000000 16 H 5.027634 5.197826 3.505790 2.577239 1.760729 17 H 4.930101 4.750485 2.428597 3.111725 1.775584 16 17 16 H 0.000000 17 H 1.775301 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7658954 0.7998848 0.7920419 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1961930870 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.023958 -0.011187 -0.001386 Rot= 1.000000 0.000124 0.000004 -0.000015 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) = -309.820235680 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179762 -0.000213845 -0.000136984 2 6 -0.000175581 0.000762910 -0.000386690 3 6 0.000473745 -0.000835985 0.000866733 4 6 0.000690073 0.000485550 -0.000703876 5 6 -0.000657949 -0.000496174 0.000389806 6 6 0.000330482 0.000206497 -0.000082073 7 8 -0.000087714 -0.000119424 -0.000018898 8 1 0.000009367 0.000005320 -0.000002315 9 1 0.000006684 0.000026856 0.000070582 10 1 -0.000002210 -0.000027085 -0.000013305 11 1 -0.000081714 0.000015571 0.000017289 12 1 -0.000280900 -0.000094881 -0.000135220 13 1 -0.000203978 0.000219845 0.000082175 14 1 -0.000073570 0.000027402 0.000028970 15 1 -0.000025345 0.000008831 0.000032051 16 1 -0.000059337 0.000016539 -0.000015942 17 1 -0.000041813 0.000012074 0.000007697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866733 RMS 0.000312633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652615 RMS 0.000162641 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 37 out of 51 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= -4.47D-04 DEPred=-4.58D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.5202D+00 9.2161D-01 Trust test= 9.78D-01 RLast= 3.07D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00289 0.00790 0.01751 Eigenvalues --- 0.01971 0.02772 0.03047 0.03259 0.06617 Eigenvalues --- 0.06972 0.07200 0.07835 0.11515 0.11778 Eigenvalues --- 0.13044 0.14079 0.14361 0.15645 0.16101 Eigenvalues --- 0.16253 0.16759 0.17102 0.17696 0.18158 Eigenvalues --- 0.20360 0.22249 0.24333 0.31720 0.32716 Eigenvalues --- 0.33613 0.33828 0.33843 0.34211 0.34284 Eigenvalues --- 0.34695 0.35016 0.35066 0.36061 0.36667 Eigenvalues --- 0.38233 0.53756 0.61815 0.627851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.30969712D-06 EMin= 2.26818931D-03 Quartic linear search produced a step of 0.07400. Iteration 1 RMS(Cart)= 0.00441352 RMS(Int)= 0.00004254 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00003963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003963 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000228 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83763 0.00016 -0.00001 0.00040 0.00039 2.83801 R2 2.07608 -0.00001 -0.00003 0.00000 -0.00002 2.07605 R3 2.07600 -0.00005 -0.00000 -0.00013 -0.00014 2.07586 R4 2.06977 0.00002 -0.00001 0.00010 0.00008 2.06985 R5 2.52552 0.00039 -0.00014 0.00070 0.00056 2.52608 R6 2.06231 -0.00003 -0.00003 -0.00008 -0.00011 2.06219 R7 2.81035 -0.00046 0.00029 -0.00153 -0.00124 2.80910 R8 2.06508 -0.00001 0.00005 -0.00000 0.00004 2.06512 R9 2.52437 0.00028 -0.00013 0.00054 0.00042 2.52479 R10 2.06565 -0.00001 0.00005 0.00002 0.00007 2.06572 R11 2.83310 0.00000 0.00006 -0.00014 -0.00008 2.83302 R12 2.05942 -0.00005 -0.00002 -0.00012 -0.00014 2.05928 R13 2.69913 0.00010 -0.00007 0.00055 0.00048 2.69961 R14 2.08668 0.00003 -0.00001 -0.00001 -0.00002 2.08666 R15 2.08282 -0.00002 0.00000 -0.00007 -0.00007 2.08275 R16 1.83198 0.00000 -0.00001 0.00002 0.00001 1.83198 A1 1.94179 -0.00006 -0.00004 -0.00023 -0.00027 1.94152 A2 1.94083 0.00008 -0.00000 0.00047 0.00047 1.94129 A3 1.94694 -0.00003 0.00006 -0.00020 -0.00014 1.94680 A4 1.85912 0.00001 -0.00001 0.00014 0.00013 1.85925 A5 1.88603 0.00000 0.00001 -0.00019 -0.00018 1.88585 A6 1.88564 0.00000 -0.00002 0.00002 -0.00001 1.88564 A7 2.18229 -0.00006 0.00005 -0.00026 -0.00021 2.18207 A8 2.02784 0.00008 -0.00000 0.00046 0.00045 2.02829 A9 2.07306 -0.00002 -0.00005 -0.00019 -0.00024 2.07282 A10 2.17633 0.00021 0.00021 0.00149 0.00156 2.17788 A11 2.07136 0.00005 0.00035 -0.00004 0.00018 2.07154 A12 2.03549 -0.00026 -0.00019 -0.00145 -0.00177 2.03372 A13 2.17574 0.00012 0.00021 0.00074 0.00082 2.17656 A14 2.04110 -0.00026 -0.00014 -0.00131 -0.00158 2.03952 A15 2.06634 0.00013 0.00027 0.00056 0.00070 2.06704 A16 2.16817 0.00007 -0.00003 0.00026 0.00023 2.16839 A17 2.09887 -0.00004 -0.00003 -0.00017 -0.00020 2.09867 A18 2.01610 -0.00003 0.00006 -0.00012 -0.00007 2.01604 A19 1.89398 -0.00020 -0.00002 -0.00073 -0.00075 1.89323 A20 1.90777 0.00013 -0.00003 0.00067 0.00064 1.90841 A21 1.91857 0.00002 0.00001 -0.00001 0.00000 1.91857 A22 1.92402 0.00003 0.00002 0.00003 0.00006 1.92408 A23 1.94735 0.00005 0.00002 -0.00008 -0.00007 1.94728 A24 1.87197 -0.00003 -0.00001 0.00016 0.00015 1.87212 A25 1.87701 -0.00002 0.00000 -0.00005 -0.00005 1.87696 D1 2.10186 -0.00001 0.00011 0.00368 0.00378 2.10565 D2 -1.03929 -0.00004 -0.00026 0.00134 0.00108 -1.03821 D3 -2.11199 0.00001 0.00006 0.00401 0.00408 -2.10791 D4 1.03005 -0.00001 -0.00030 0.00168 0.00138 1.03142 D5 -0.00564 0.00004 0.00007 0.00422 0.00429 -0.00135 D6 3.13639 0.00002 -0.00029 0.00189 0.00159 3.13799 D7 -3.13644 0.00012 0.00436 -0.00263 0.00175 -3.13470 D8 0.00664 -0.00030 -0.00376 -0.00512 -0.00890 -0.00226 D9 0.00470 0.00015 0.00473 -0.00024 0.00451 0.00921 D10 -3.13541 -0.00028 -0.00339 -0.00273 -0.00613 -3.14154 D11 -1.75929 -0.00065 0.00000 0.00000 -0.00000 -1.75929 D12 1.38507 -0.00028 0.00797 0.00053 0.00849 1.39357 D13 1.38084 -0.00023 0.00800 0.00245 0.01044 1.39128 D14 -1.75798 0.00014 0.01597 0.00298 0.01893 -1.73905 D15 3.12293 0.00004 0.00435 -0.00570 -0.00134 3.12159 D16 -0.00825 0.00009 0.00472 -0.00205 0.00268 -0.00557 D17 -0.02147 -0.00033 -0.00371 -0.00624 -0.00996 -0.03143 D18 3.13054 -0.00029 -0.00334 -0.00259 -0.00594 3.12460 D19 2.19982 0.00000 0.00018 0.00409 0.00427 2.20409 D20 -1.98447 -0.00000 0.00018 0.00409 0.00427 -1.98020 D21 0.06582 0.00006 0.00016 0.00467 0.00483 0.07065 D22 -0.95174 -0.00004 -0.00018 0.00060 0.00042 -0.95132 D23 1.14715 -0.00005 -0.00018 0.00060 0.00042 1.14757 D24 -3.08574 0.00001 -0.00020 0.00118 0.00098 -3.08476 D25 2.96500 0.00004 0.00018 -0.00069 -0.00051 2.96449 D26 0.87624 -0.00002 0.00021 -0.00108 -0.00087 0.87537 D27 -1.20180 -0.00004 0.00020 -0.00124 -0.00105 -1.20284 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.015005 0.001800 NO RMS Displacement 0.004412 0.001200 NO Predicted change in Energy=-5.843289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475833 -0.134663 -0.120865 2 6 0 0.556949 0.325722 1.306337 3 6 0 -0.276066 -0.049685 2.282062 4 6 0 -0.195861 0.415957 3.691483 5 6 0 0.331441 -0.288767 4.696657 6 6 0 0.429148 0.201217 6.110120 7 8 0 -0.176004 -0.767669 6.967948 8 1 0 0.035010 -0.521416 7.881543 9 1 0 1.491835 0.337403 6.377385 10 1 0 -0.059719 1.184785 6.201352 11 1 0 0.738931 -1.283046 4.515385 12 1 0 -0.610779 1.403467 3.909679 13 1 0 -1.086199 -0.742884 2.042471 14 1 0 1.366386 1.017861 1.544278 15 1 0 0.343441 0.713940 -0.805897 16 1 0 1.399978 -0.642938 -0.427965 17 1 0 -0.358907 -0.827279 -0.273229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501813 0.000000 3 C 2.519252 1.336743 0.000000 4 C 3.910032 2.502755 1.486514 0.000000 5 C 4.822149 3.452929 2.501298 1.336060 0.000000 6 C 6.240206 4.807095 3.900552 2.507300 1.499169 7 O 7.146808 5.812621 4.741629 3.483761 2.376050 8 H 8.023867 6.650067 5.627920 4.299834 3.207101 9 H 6.594116 5.156517 4.477385 3.173099 2.136223 10 H 6.480601 5.007938 4.114797 2.628512 2.142071 11 H 4.783599 3.594334 2.745747 2.106955 1.089724 12 H 4.448804 3.050002 2.207446 1.093134 2.090638 13 H 2.736769 2.093740 1.092815 2.203373 3.043128 14 H 2.212261 1.091266 2.093234 2.722754 3.565933 15 H 1.098601 2.158202 3.240741 4.539391 5.593180 16 H 1.098498 2.157963 3.241191 4.542886 5.246805 17 H 1.095319 2.159452 2.672270 4.158264 5.046419 6 7 8 9 10 6 C 0.000000 7 O 1.428571 0.000000 8 H 1.953325 0.969444 0.000000 9 H 1.104211 2.086057 2.263272 0.000000 10 H 1.102143 2.100777 2.396484 1.776616 0.000000 11 H 2.200496 2.667918 3.522301 2.580652 3.093625 12 H 2.714553 3.775695 4.460709 3.412778 2.367120 13 H 4.442226 5.008931 5.949866 5.157980 4.697431 14 H 4.732044 5.914666 6.656039 4.882385 4.873395 15 H 6.935527 7.930804 8.780253 7.284239 7.034613 16 H 6.663458 7.562989 8.421747 6.876212 7.029874 17 H 6.513523 7.243732 8.170007 7.000885 6.786613 11 12 13 14 15 11 H 0.000000 12 H 3.066911 0.000000 13 H 3.120604 2.884321 0.000000 14 H 3.809901 3.106926 3.059999 0.000000 15 H 5.697404 4.860312 3.504199 2.581106 0.000000 16 H 5.028263 5.200584 3.506297 2.578590 1.760745 17 H 4.933943 4.747250 2.428692 3.111995 1.775496 16 17 16 H 0.000000 17 H 1.775275 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7719492 0.7995194 0.7917372 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1710317533 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.001176 -0.000763 0.000280 Rot= 1.000000 -0.000007 -0.000029 -0.000306 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) = -309.820241590 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004532 -0.000045886 -0.000062781 2 6 -0.000183965 0.000321288 -0.000057938 3 6 0.000180235 -0.000476346 0.000202826 4 6 0.000409172 0.000301089 -0.000156668 5 6 -0.000329530 -0.000129366 0.000056608 6 6 -0.000018962 -0.000010770 -0.000016147 7 8 0.000005497 0.000001098 -0.000001694 8 1 -0.000002004 -0.000001392 0.000007423 9 1 -0.000001779 0.000003541 0.000008835 10 1 0.000005708 0.000003280 0.000004029 11 1 0.000001033 0.000003170 -0.000010603 12 1 -0.000000385 0.000013774 -0.000043437 13 1 -0.000031064 -0.000015011 0.000002847 14 1 -0.000007626 -0.000000883 0.000021671 15 1 -0.000009781 0.000003805 0.000004800 16 1 -0.000012455 0.000013260 0.000017197 17 1 -0.000008627 0.000015349 0.000023033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476346 RMS 0.000130210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388631 RMS 0.000069635 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 37 out of 51 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= -5.91D-06 DEPred=-5.84D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.5499D+00 9.2699D-02 Trust test= 1.01D+00 RLast= 3.09D-02 DXMaxT set to 9.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00770 0.01754 Eigenvalues --- 0.01981 0.02768 0.03166 0.03270 0.06623 Eigenvalues --- 0.06953 0.07198 0.07841 0.11496 0.11778 Eigenvalues --- 0.13035 0.14078 0.14314 0.15639 0.16094 Eigenvalues --- 0.16222 0.16752 0.17084 0.17509 0.18108 Eigenvalues --- 0.20327 0.22203 0.24405 0.31720 0.32712 Eigenvalues --- 0.33615 0.33828 0.33843 0.34154 0.34244 Eigenvalues --- 0.34634 0.34974 0.35057 0.36110 0.36253 Eigenvalues --- 0.38233 0.53758 0.61958 0.629231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.67511400D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02095 -0.02095 Iteration 1 RMS(Cart)= 0.00073672 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00002 0.00001 0.00010 0.00010 2.83812 R2 2.07605 0.00000 -0.00000 0.00001 0.00001 2.07606 R3 2.07586 -0.00002 -0.00000 -0.00007 -0.00007 2.07579 R4 2.06985 -0.00001 0.00000 -0.00002 -0.00002 2.06983 R5 2.52608 -0.00001 0.00001 -0.00001 0.00000 2.52608 R6 2.06219 -0.00000 -0.00000 -0.00001 -0.00002 2.06218 R7 2.80910 -0.00008 -0.00003 -0.00020 -0.00023 2.80888 R8 2.06512 0.00003 0.00000 0.00009 0.00009 2.06521 R9 2.52479 -0.00003 0.00001 -0.00006 -0.00005 2.52474 R10 2.06572 0.00000 0.00000 0.00001 0.00002 2.06574 R11 2.83302 0.00000 -0.00000 -0.00001 -0.00001 2.83301 R12 2.05928 -0.00000 -0.00000 -0.00001 -0.00001 2.05927 R13 2.69961 0.00000 0.00001 0.00000 0.00001 2.69962 R14 2.08666 0.00000 -0.00000 0.00001 0.00001 2.08666 R15 2.08275 0.00000 -0.00000 0.00001 0.00001 2.08276 R16 1.83198 0.00001 0.00000 0.00001 0.00001 1.83200 A1 1.94152 -0.00000 -0.00001 -0.00005 -0.00005 1.94147 A2 1.94129 -0.00001 0.00001 0.00002 0.00003 1.94132 A3 1.94680 -0.00003 -0.00000 -0.00027 -0.00028 1.94652 A4 1.85925 0.00001 0.00000 0.00014 0.00014 1.85939 A5 1.88585 0.00001 -0.00000 -0.00002 -0.00002 1.88583 A6 1.88564 0.00002 -0.00000 0.00020 0.00020 1.88584 A7 2.18207 -0.00005 -0.00000 -0.00027 -0.00027 2.18180 A8 2.02829 0.00005 0.00001 0.00028 0.00029 2.02858 A9 2.07282 0.00000 -0.00001 -0.00001 -0.00001 2.07280 A10 2.17788 -0.00001 0.00003 -0.00005 -0.00001 2.17787 A11 2.07154 0.00002 0.00000 0.00007 0.00007 2.07162 A12 2.03372 -0.00001 -0.00004 -0.00003 -0.00006 2.03366 A13 2.17656 0.00003 0.00002 0.00023 0.00025 2.17681 A14 2.03952 -0.00006 -0.00003 -0.00040 -0.00044 2.03909 A15 2.06704 0.00003 0.00001 0.00017 0.00019 2.06723 A16 2.16839 0.00000 0.00000 -0.00001 -0.00000 2.16839 A17 2.09867 -0.00001 -0.00000 -0.00007 -0.00007 2.09860 A18 2.01604 0.00001 -0.00000 0.00008 0.00008 2.01612 A19 1.89323 -0.00000 -0.00002 -0.00002 -0.00004 1.89319 A20 1.90841 0.00001 0.00001 0.00013 0.00014 1.90855 A21 1.91857 0.00000 0.00000 0.00001 0.00001 1.91858 A22 1.92408 -0.00001 0.00000 -0.00004 -0.00004 1.92404 A23 1.94728 0.00000 -0.00000 0.00002 0.00002 1.94730 A24 1.87212 -0.00001 0.00000 -0.00008 -0.00008 1.87204 A25 1.87696 0.00001 -0.00000 0.00004 0.00004 1.87700 D1 2.10565 -0.00001 0.00008 -0.00046 -0.00038 2.10527 D2 -1.03821 -0.00001 0.00002 -0.00027 -0.00024 -1.03845 D3 -2.10791 0.00000 0.00009 -0.00030 -0.00021 -2.10812 D4 1.03142 0.00000 0.00003 -0.00011 -0.00008 1.03134 D5 -0.00135 0.00000 0.00009 -0.00022 -0.00013 -0.00148 D6 3.13799 0.00001 0.00003 -0.00003 0.00001 3.13799 D7 -3.13470 0.00011 0.00004 0.00059 0.00063 -3.13407 D8 -0.00226 -0.00010 -0.00019 0.00012 -0.00007 -0.00233 D9 0.00921 0.00010 0.00009 0.00040 0.00049 0.00970 D10 -3.14154 -0.00010 -0.00013 -0.00008 -0.00021 3.14144 D11 -1.75929 -0.00039 -0.00000 0.00000 -0.00000 -1.75929 D12 1.39357 -0.00020 0.00018 0.00009 0.00027 1.39383 D13 1.39128 -0.00019 0.00022 0.00046 0.00068 1.39196 D14 -1.73905 0.00000 0.00040 0.00055 0.00095 -1.73810 D15 3.12159 0.00011 -0.00003 0.00078 0.00075 3.12233 D16 -0.00557 0.00011 0.00006 0.00034 0.00039 -0.00518 D17 -0.03143 -0.00008 -0.00021 0.00068 0.00047 -0.03096 D18 3.12460 -0.00009 -0.00012 0.00024 0.00012 3.12471 D19 2.20409 -0.00000 0.00009 -0.00047 -0.00038 2.20371 D20 -1.98020 -0.00000 0.00009 -0.00046 -0.00037 -1.98057 D21 0.07065 -0.00000 0.00010 -0.00048 -0.00038 0.07027 D22 -0.95132 0.00000 0.00001 -0.00005 -0.00004 -0.95136 D23 1.14757 0.00000 0.00001 -0.00004 -0.00003 1.14754 D24 -3.08476 0.00000 0.00002 -0.00006 -0.00004 -3.08480 D25 2.96449 0.00000 -0.00001 0.00032 0.00031 2.96480 D26 0.87537 -0.00001 -0.00002 0.00020 0.00019 0.87556 D27 -1.20284 0.00001 -0.00002 0.00032 0.00030 -1.20254 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002281 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-8.416943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475446 -0.134572 -0.121002 2 6 0 0.557441 0.325502 1.306308 3 6 0 -0.275459 -0.049951 2.282113 4 6 0 -0.195163 0.415704 3.691399 5 6 0 0.332212 -0.288685 4.696733 6 6 0 0.429014 0.201307 6.110248 7 8 0 -0.176281 -0.767829 6.967703 8 1 0 0.033898 -0.521423 7.881455 9 1 0 1.491477 0.337898 6.378212 10 1 0 -0.060228 1.184713 6.201246 11 1 0 0.740138 -1.282798 4.515568 12 1 0 -0.610495 1.403138 3.909196 13 1 0 -1.086014 -0.742736 2.042531 14 1 0 1.367110 1.017348 1.544274 15 1 0 0.342712 0.714233 -0.805723 16 1 0 1.399262 -0.642980 -0.428727 17 1 0 -0.359652 -0.826864 -0.272789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501867 0.000000 3 C 2.519123 1.336744 0.000000 4 C 3.909849 2.502640 1.486394 0.000000 5 C 4.822327 3.452960 2.501329 1.336033 0.000000 6 C 6.240469 4.807261 3.900517 2.507269 1.499163 7 O 7.146712 5.812496 4.741301 3.483572 2.376015 8 H 8.023960 6.650108 5.627665 4.299680 3.207119 9 H 6.595099 5.157208 4.477780 3.173291 2.136323 10 H 6.480608 5.008011 4.114647 2.628481 2.142072 11 H 4.783959 3.594350 2.745845 2.106882 1.089717 12 H 4.448181 3.049655 2.207060 1.093143 2.090735 13 H 2.736584 2.093825 1.092863 2.203262 3.043406 14 H 2.212494 1.091257 2.093219 2.722649 3.565772 15 H 1.098604 2.158216 3.240501 4.539002 5.593119 16 H 1.098459 2.158001 3.241147 4.542956 5.247329 17 H 1.095307 2.159295 2.671742 4.157621 5.046232 6 7 8 9 10 6 C 0.000000 7 O 1.428577 0.000000 8 H 1.953363 0.969451 0.000000 9 H 1.104214 2.086036 2.263340 0.000000 10 H 1.102147 2.100797 2.396427 1.776570 0.000000 11 H 2.200539 2.667954 3.522451 2.580816 3.093656 12 H 2.714702 3.775725 4.460719 3.413072 2.367275 13 H 4.442168 5.008549 5.949472 5.158427 4.697043 14 H 4.732237 5.914600 6.656210 4.883040 4.873673 15 H 6.935503 7.930448 8.780050 7.284931 7.034296 16 H 6.664263 7.563405 8.422477 6.877867 7.030442 17 H 6.513240 7.243053 8.169447 7.001369 6.785958 11 12 13 14 15 11 H 0.000000 12 H 3.066944 0.000000 13 H 3.121283 2.883632 0.000000 14 H 3.809508 3.106865 3.060061 0.000000 15 H 5.697562 4.859389 3.503793 2.581425 0.000000 16 H 5.028903 5.200318 3.506233 2.578848 1.760810 17 H 4.934143 4.746033 2.428041 3.112000 1.775476 16 17 16 H 0.000000 17 H 1.775362 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.7756847 0.7995347 0.7917325 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1738874491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000403 -0.000077 -0.000064 Rot= 1.000000 -0.000002 0.000008 0.000025 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) = -309.820241681 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002530 -0.000004128 -0.000012443 2 6 -0.000212987 0.000285608 -0.000082482 3 6 0.000171843 -0.000488724 0.000152609 4 6 0.000379574 0.000345054 -0.000133942 5 6 -0.000331461 -0.000139903 0.000067476 6 6 0.000003628 0.000002867 0.000002494 7 8 -0.000000486 -0.000000135 -0.000002448 8 1 0.000000547 0.000000625 -0.000000752 9 1 -0.000000023 -0.000001389 0.000000542 10 1 0.000000361 -0.000001484 0.000000749 11 1 -0.000000528 -0.000002783 -0.000003247 12 1 -0.000000802 0.000006402 -0.000006316 13 1 -0.000001568 -0.000001660 0.000003130 14 1 -0.000002462 -0.000001473 0.000007626 15 1 0.000000014 -0.000001062 0.000000677 16 1 -0.000002097 0.000000686 0.000001258 17 1 -0.000001022 0.000001500 0.000005067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488724 RMS 0.000128408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374620 RMS 0.000064622 Search for a local minimum. Step number 4 out of a maximum of 78 on scan point 37 out of 51 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= -9.12D-08 DEPred=-8.42D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.17D-03 DXMaxT set to 9.22D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00802 0.01753 Eigenvalues --- 0.02009 0.02738 0.03161 0.03340 0.06633 Eigenvalues --- 0.06930 0.07156 0.07843 0.11449 0.11756 Eigenvalues --- 0.12858 0.13842 0.14088 0.14776 0.16100 Eigenvalues --- 0.16161 0.16739 0.16985 0.17177 0.18166 Eigenvalues --- 0.19927 0.22151 0.24454 0.31720 0.32741 Eigenvalues --- 0.33610 0.33828 0.33839 0.34162 0.34269 Eigenvalues --- 0.34628 0.34967 0.35085 0.36113 0.36374 Eigenvalues --- 0.38242 0.53764 0.61799 0.629341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.64512523D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99812 -0.00561 0.00749 Iteration 1 RMS(Cart)= 0.00007097 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83812 0.00001 -0.00000 0.00003 0.00003 2.83815 R2 2.07606 -0.00000 0.00000 -0.00001 -0.00000 2.07606 R3 2.07579 -0.00000 0.00000 -0.00001 -0.00001 2.07578 R4 2.06983 -0.00000 -0.00000 -0.00000 -0.00000 2.06983 R5 2.52608 0.00000 -0.00000 0.00000 0.00000 2.52608 R6 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06217 R7 2.80888 -0.00000 0.00001 -0.00002 -0.00001 2.80887 R8 2.06521 0.00000 -0.00000 0.00001 0.00001 2.06522 R9 2.52474 -0.00001 -0.00000 -0.00001 -0.00001 2.52472 R10 2.06574 0.00000 -0.00000 0.00002 0.00002 2.06576 R11 2.83301 0.00000 0.00000 0.00000 0.00000 2.83301 R12 2.05927 0.00000 0.00000 0.00001 0.00001 2.05928 R13 2.69962 -0.00000 -0.00000 0.00000 -0.00000 2.69962 R14 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 R15 2.08276 -0.00000 0.00000 -0.00000 -0.00000 2.08275 R16 1.83200 -0.00000 -0.00000 0.00000 0.00000 1.83200 A1 1.94147 0.00000 0.00000 0.00001 0.00001 1.94148 A2 1.94132 0.00000 -0.00000 0.00001 0.00001 1.94133 A3 1.94652 -0.00001 0.00000 -0.00007 -0.00007 1.94645 A4 1.85939 0.00000 -0.00000 0.00002 0.00002 1.85941 A5 1.88583 0.00000 0.00000 0.00001 0.00001 1.88584 A6 1.88584 0.00000 -0.00000 0.00002 0.00002 1.88586 A7 2.18180 -0.00001 0.00000 -0.00007 -0.00006 2.18174 A8 2.02858 0.00001 -0.00000 0.00009 0.00009 2.02867 A9 2.07280 -0.00000 0.00000 -0.00003 -0.00003 2.07278 A10 2.17787 0.00001 -0.00001 0.00005 0.00004 2.17791 A11 2.07162 -0.00000 -0.00000 0.00000 0.00000 2.07162 A12 2.03366 -0.00001 0.00001 -0.00006 -0.00004 2.03361 A13 2.17681 0.00001 -0.00001 0.00005 0.00004 2.17685 A14 2.03909 -0.00001 0.00001 -0.00009 -0.00008 2.03901 A15 2.06723 0.00000 -0.00001 0.00005 0.00004 2.06727 A16 2.16839 0.00000 -0.00000 0.00002 0.00002 2.16841 A17 2.09860 -0.00001 0.00000 -0.00003 -0.00003 2.09856 A18 2.01612 0.00000 0.00000 0.00001 0.00001 2.01613 A19 1.89319 -0.00000 0.00001 -0.00002 -0.00001 1.89318 A20 1.90855 0.00000 -0.00001 0.00001 0.00001 1.90856 A21 1.91858 0.00000 -0.00000 0.00000 0.00000 1.91858 A22 1.92404 0.00000 -0.00000 -0.00000 -0.00000 1.92404 A23 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A24 1.87204 0.00000 -0.00000 0.00001 0.00001 1.87204 A25 1.87700 -0.00000 0.00000 -0.00001 -0.00001 1.87699 D1 2.10527 -0.00000 -0.00003 0.00001 -0.00002 2.10525 D2 -1.03845 -0.00000 -0.00001 -0.00001 -0.00002 -1.03847 D3 -2.10812 0.00000 -0.00003 0.00005 0.00002 -2.10810 D4 1.03134 0.00000 -0.00001 0.00003 0.00002 1.03136 D5 -0.00148 -0.00000 -0.00003 0.00004 0.00001 -0.00147 D6 3.13799 -0.00000 -0.00001 0.00002 0.00001 3.13800 D7 -3.13407 0.00010 -0.00001 0.00002 0.00001 -3.13406 D8 -0.00233 -0.00009 0.00007 -0.00002 0.00005 -0.00228 D9 0.00970 0.00010 -0.00003 0.00004 0.00001 0.00971 D10 3.14144 -0.00009 0.00005 0.00000 0.00005 3.14149 D11 -1.75929 -0.00037 0.00000 0.00000 -0.00000 -1.75929 D12 1.39383 -0.00019 -0.00006 -0.00010 -0.00016 1.39367 D13 1.39196 -0.00019 -0.00008 0.00004 -0.00004 1.39192 D14 -1.73810 -0.00001 -0.00014 -0.00006 -0.00020 -1.73830 D15 3.12233 0.00009 0.00001 -0.00011 -0.00010 3.12223 D16 -0.00518 0.00009 -0.00002 -0.00009 -0.00011 -0.00529 D17 -0.03096 -0.00009 0.00007 -0.00002 0.00006 -0.03090 D18 3.12471 -0.00009 0.00004 0.00001 0.00005 3.12476 D19 2.20371 -0.00000 -0.00003 -0.00000 -0.00004 2.20367 D20 -1.98057 -0.00000 -0.00003 -0.00001 -0.00004 -1.98061 D21 0.07027 0.00000 -0.00004 0.00001 -0.00003 0.07025 D22 -0.95136 -0.00000 -0.00000 -0.00003 -0.00003 -0.95139 D23 1.14754 -0.00000 -0.00000 -0.00003 -0.00003 1.14751 D24 -3.08480 0.00000 -0.00001 -0.00001 -0.00002 -3.08482 D25 2.96480 0.00000 0.00000 0.00002 0.00002 2.96482 D26 0.87556 0.00000 0.00001 0.00002 0.00002 0.87558 D27 -1.20254 -0.00000 0.00001 0.00001 0.00002 -1.20253 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-3.687678D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4864 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,5) 1.336 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4992 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4286 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1042 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2378 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2294 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5273 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5353 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0501 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0505 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0079 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2291 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7629 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7828 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6949 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.52 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.7221 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.8312 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4436 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2397 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2407 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5151 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4718 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3519 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9265 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2395 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5718 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2598 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5443 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.623 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.4989 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.7866 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0915 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.0845 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.7937 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5688 -DE/DX = 0.0001 ! ! D8 D(1,2,3,13) -0.1335 -DE/DX = -0.0001 ! ! D9 D(14,2,3,4) 0.5558 -DE/DX = 0.0001 ! ! D10 D(14,2,3,13) 179.9912 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) -100.8 -DE/DX = -0.0004 ! ! D12 D(2,3,4,12) 79.8607 -DE/DX = -0.0002 ! ! D13 D(13,3,4,5) 79.7536 -DE/DX = -0.0002 ! ! D14 D(13,3,4,12) -99.5858 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.8965 -DE/DX = 0.0001 ! ! D16 D(3,4,5,11) -0.2966 -DE/DX = 0.0001 ! ! D17 D(12,4,5,6) -1.7739 -DE/DX = -0.0001 ! ! D18 D(12,4,5,11) 179.033 -DE/DX = -0.0001 ! ! D19 D(4,5,6,7) 126.2633 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.4784 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.0262 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.5091 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.7492 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7462 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.8703 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.1657 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.9006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02752644 RMS(Int)= 0.01082516 Iteration 2 RMS(Cart)= 0.00046014 RMS(Int)= 0.01082181 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.01082181 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082181 Iteration 1 RMS(Cart)= 0.01385525 RMS(Int)= 0.00545681 Iteration 2 RMS(Cart)= 0.00698520 RMS(Int)= 0.00609957 Iteration 3 RMS(Cart)= 0.00352139 RMS(Int)= 0.00682653 Iteration 4 RMS(Cart)= 0.00177502 RMS(Int)= 0.00726472 Iteration 5 RMS(Cart)= 0.00089467 RMS(Int)= 0.00750027 Iteration 6 RMS(Cart)= 0.00045092 RMS(Int)= 0.00762232 Iteration 7 RMS(Cart)= 0.00022727 RMS(Int)= 0.00768464 Iteration 8 RMS(Cart)= 0.00011454 RMS(Int)= 0.00771625 Iteration 9 RMS(Cart)= 0.00005773 RMS(Int)= 0.00773223 Iteration 10 RMS(Cart)= 0.00002909 RMS(Int)= 0.00774029 Iteration 11 RMS(Cart)= 0.00001466 RMS(Int)= 0.00774436 Iteration 12 RMS(Cart)= 0.00000739 RMS(Int)= 0.00774641 Iteration 13 RMS(Cart)= 0.00000372 RMS(Int)= 0.00774745 Iteration 14 RMS(Cart)= 0.00000188 RMS(Int)= 0.00774797 Iteration 15 RMS(Cart)= 0.00000095 RMS(Int)= 0.00774823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500626 -0.146367 -0.098996 2 6 0 0.550083 0.317400 1.328664 3 6 0 -0.332854 -0.017786 2.274907 4 6 0 -0.262399 0.420869 3.693372 5 6 0 0.313934 -0.275601 4.677232 6 6 0 0.434412 0.204747 6.092257 7 8 0 -0.116977 -0.790263 6.956585 8 1 0 0.110542 -0.545469 7.866624 9 1 0 1.499198 0.371905 6.332505 10 1 0 -0.082261 1.171689 6.205949 11 1 0 0.747220 -1.254974 4.475505 12 1 0 -0.674740 1.406026 3.926702 13 1 0 -1.144959 -0.701303 2.014727 14 1 0 1.379025 0.976023 1.593413 15 1 0 0.428572 0.703695 -0.791414 16 1 0 1.412909 -0.694687 -0.370909 17 1 0 -0.356913 -0.803901 -0.278379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501912 0.000000 3 C 2.519254 1.336900 0.000000 4 C 3.909734 2.502534 1.486413 0.000000 5 C 4.781623 3.408860 2.501193 1.336118 0.000000 6 C 6.201555 4.766329 3.900049 2.507370 1.499182 7 O 7.111769 5.774546 4.749887 3.483754 2.376133 8 H 7.985146 6.609286 5.634035 4.299875 3.207245 9 H 6.529162 5.093350 4.469046 3.173428 2.136362 10 H 6.467562 4.991751 4.114698 2.628540 2.142100 11 H 4.713373 3.523327 2.745874 2.107015 1.089771 12 H 4.471874 3.071661 2.207386 1.093162 2.090129 13 H 2.735641 2.093228 1.092888 2.203641 3.065701 14 H 2.212599 1.091340 2.093470 2.722552 3.494412 15 H 1.098744 2.158406 3.240776 4.546508 5.556820 16 H 1.098568 2.158086 3.241331 4.535361 5.183349 17 H 1.095400 2.159292 2.671671 4.157379 5.028640 6 7 8 9 10 6 C 0.000000 7 O 1.428683 0.000000 8 H 1.953482 0.969464 0.000000 9 H 1.104278 2.086177 2.263507 0.000000 10 H 1.102204 2.100931 2.396590 1.776706 0.000000 11 H 2.200573 2.668061 3.522562 2.580824 3.093730 12 H 2.713470 3.783513 4.466317 3.403425 2.366624 13 H 4.465601 5.048427 5.987091 5.175572 4.712087 14 H 4.661197 5.841352 6.578538 4.778952 4.842430 15 H 6.901733 7.909552 8.753466 7.211556 7.031575 16 H 6.598405 7.486110 8.341185 6.788285 6.998139 17 H 6.498352 7.238954 8.162499 6.966452 6.784165 11 12 13 14 15 11 H 0.000000 12 H 3.066606 0.000000 13 H 3.153145 2.884024 0.000000 14 H 3.699051 3.138007 3.059644 0.000000 15 H 5.628353 4.896038 3.510619 2.581651 0.000000 16 H 4.923900 5.219266 3.497712 2.578950 1.761027 17 H 4.901224 4.761040 2.426907 3.112108 1.775679 16 17 16 H 0.000000 17 H 1.775601 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.1628611 0.8057940 0.8010515 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.4558357998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.45D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.027064 0.000731 -0.001363 Rot= 0.999981 -0.000334 -0.001433 -0.006030 Ang= -0.71 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) = -309.820010264 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244460 0.000226472 -0.000163075 2 6 -0.000333959 0.000603585 0.000100002 3 6 0.001458118 -0.004454244 0.001051498 4 6 0.003558349 0.003317161 -0.001026468 5 6 -0.000599959 -0.000434523 -0.000000793 6 6 -0.000322749 -0.000078254 0.000066830 7 8 0.000066048 0.000074244 0.000032133 8 1 -0.000017365 0.000000148 0.000000769 9 1 -0.000022324 -0.000039209 -0.000089931 10 1 0.000032946 -0.000046698 0.000025250 11 1 -0.000262396 -0.000030999 0.000015273 12 1 -0.001890886 -0.000780271 0.000470226 13 1 -0.001219212 0.001536515 -0.000555893 14 1 -0.000220956 0.000130228 -0.000022231 15 1 -0.000004900 -0.000118309 0.000000673 16 1 -0.000039148 0.000058683 0.000109677 17 1 0.000062852 0.000035469 -0.000013940 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454244 RMS 0.001064930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871208 RMS 0.000420914 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 38 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00799 0.01753 Eigenvalues --- 0.02006 0.02742 0.03161 0.03340 0.06633 Eigenvalues --- 0.06930 0.07157 0.07843 0.11445 0.11751 Eigenvalues --- 0.12819 0.13833 0.14082 0.14765 0.16100 Eigenvalues --- 0.16155 0.16739 0.16986 0.17177 0.18167 Eigenvalues --- 0.19922 0.22151 0.24455 0.31720 0.32740 Eigenvalues --- 0.33610 0.33828 0.33839 0.34163 0.34269 Eigenvalues --- 0.34629 0.34967 0.35085 0.36114 0.36381 Eigenvalues --- 0.38242 0.53764 0.61796 0.629341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.77504851D-04 EMin= 2.26852146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05203087 RMS(Int)= 0.00184061 Iteration 2 RMS(Cart)= 0.00239609 RMS(Int)= 0.00044126 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00044125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044125 Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00001542 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00001929 Iteration 4 RMS(Cart)= 0.00000493 RMS(Int)= 0.00002053 Iteration 5 RMS(Cart)= 0.00000249 RMS(Int)= 0.00002120 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00002154 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83820 0.00001 0.00000 0.00053 0.00053 2.83873 R2 2.07633 -0.00009 0.00000 -0.00049 -0.00049 2.07584 R3 2.07599 -0.00009 0.00000 -0.00029 -0.00029 2.07570 R4 2.07001 -0.00007 0.00000 -0.00021 -0.00021 2.06980 R5 2.52638 -0.00029 0.00000 -0.00109 -0.00109 2.52528 R6 2.06233 -0.00009 0.00000 -0.00062 -0.00062 2.06172 R7 2.80891 0.00013 0.00000 0.00100 0.00100 2.80991 R8 2.06526 0.00008 0.00000 0.00054 0.00054 2.06580 R9 2.52490 -0.00016 0.00000 -0.00126 -0.00126 2.52364 R10 2.06578 0.00011 0.00000 0.00091 0.00091 2.06668 R11 2.83304 -0.00002 0.00000 0.00057 0.00057 2.83361 R12 2.05937 -0.00008 0.00000 -0.00021 -0.00021 2.05916 R13 2.69982 -0.00005 0.00000 -0.00051 -0.00051 2.69931 R14 2.08678 -0.00005 0.00000 -0.00024 -0.00024 2.08654 R15 2.08286 -0.00005 0.00000 -0.00016 -0.00016 2.08270 R16 1.83202 -0.00000 0.00000 -0.00012 -0.00012 1.83191 A1 1.94153 0.00013 0.00000 -0.00010 -0.00010 1.94143 A2 1.94127 -0.00017 0.00000 0.00042 0.00042 1.94169 A3 1.94636 0.00005 0.00000 -0.00072 -0.00072 1.94564 A4 1.85942 0.00001 0.00000 0.00024 0.00024 1.85966 A5 1.88585 -0.00005 0.00000 0.00031 0.00031 1.88616 A6 1.88595 0.00003 0.00000 -0.00013 -0.00013 1.88582 A7 2.18173 -0.00004 0.00000 -0.00060 -0.00060 2.18113 A8 2.02858 0.00008 0.00000 0.00232 0.00232 2.03090 A9 2.07287 -0.00004 0.00000 -0.00173 -0.00174 2.07114 A10 2.17747 -0.00022 0.00000 0.00390 0.00236 2.17984 A11 2.07038 0.00008 0.00000 0.00313 0.00158 2.07196 A12 2.03418 0.00022 0.00000 -0.00241 -0.00394 2.03023 A13 2.17646 -0.00019 0.00000 0.00296 0.00154 2.17800 A14 2.03954 0.00018 0.00000 -0.00211 -0.00353 2.03601 A15 2.06610 0.00009 0.00000 0.00346 0.00203 2.06813 A16 2.16841 -0.00003 0.00000 0.00050 0.00049 2.16890 A17 2.09862 -0.00004 0.00000 -0.00163 -0.00164 2.09698 A18 2.01608 0.00007 0.00000 0.00106 0.00106 2.01714 A19 1.89321 0.00016 0.00000 -0.00092 -0.00092 1.89229 A20 1.90852 -0.00014 0.00000 -0.00000 -0.00000 1.90851 A21 1.91854 0.00001 0.00000 0.00036 0.00036 1.91890 A22 1.92404 -0.00001 0.00000 0.00033 0.00033 1.92437 A23 1.94729 -0.00006 0.00000 0.00001 0.00001 1.94730 A24 1.87210 0.00003 0.00000 0.00025 0.00025 1.87234 A25 1.87703 0.00002 0.00000 -0.00027 -0.00027 1.87675 D1 2.10524 -0.00007 0.00000 0.00331 0.00331 2.10855 D2 -1.03848 0.00011 0.00000 -0.00193 -0.00194 -1.04042 D3 -2.10812 -0.00008 0.00000 0.00383 0.00383 -2.10429 D4 1.03135 0.00010 0.00000 -0.00141 -0.00141 1.02994 D5 -0.00147 -0.00013 0.00000 0.00347 0.00347 0.00200 D6 3.13800 0.00005 0.00000 -0.00177 -0.00177 3.13623 D7 3.11745 0.00093 0.00000 0.05457 0.05468 -3.11106 D8 0.02939 -0.00074 0.00000 -0.05241 -0.05251 -0.02312 D9 -0.02196 0.00075 0.00000 0.05993 0.06003 0.03806 D10 -3.11003 -0.00092 0.00000 -0.04705 -0.04716 3.12600 D11 -1.63363 -0.00145 0.00000 0.00000 0.00000 -1.63363 D12 1.45687 0.00023 0.00000 0.10110 0.10101 1.55788 D13 1.45544 0.00019 0.00000 0.10512 0.10503 1.56046 D14 -1.73725 0.00187 0.00000 0.20622 0.20604 -1.53122 D15 3.09055 0.00093 0.00000 0.04895 0.04905 3.13960 D16 -0.03697 0.00076 0.00000 0.05537 0.05547 0.01850 D17 0.00077 -0.00078 0.00000 -0.05342 -0.05352 -0.05275 D18 -3.12675 -0.00095 0.00000 -0.04700 -0.04711 3.10933 D19 2.20367 -0.00006 0.00000 0.00425 0.00426 2.20792 D20 -1.98062 -0.00006 0.00000 0.00410 0.00410 -1.97652 D21 0.07024 -0.00011 0.00000 0.00461 0.00461 0.07485 D22 -0.95140 0.00010 0.00000 -0.00191 -0.00191 -0.95331 D23 1.14750 0.00010 0.00000 -0.00207 -0.00207 1.14543 D24 -3.08482 0.00006 0.00000 -0.00156 -0.00156 -3.08638 D25 2.96480 -0.00005 0.00000 0.00146 0.00146 2.96627 D26 0.87560 0.00003 0.00000 0.00183 0.00184 0.87743 D27 -1.20258 0.00004 0.00000 0.00130 0.00130 -1.20128 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.159262 0.001800 NO RMS Displacement 0.051993 0.001200 NO Predicted change in Energy=-4.207676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484528 -0.144925 -0.111752 2 6 0 0.577754 0.285967 1.324292 3 6 0 -0.300308 -0.035578 2.278952 4 6 0 -0.226475 0.422149 3.691760 5 6 0 0.352387 -0.258774 4.684077 6 6 0 0.422248 0.215314 6.104924 7 8 0 -0.105996 -0.808854 6.948960 8 1 0 0.090037 -0.561769 7.865618 9 1 0 1.473636 0.424349 6.369572 10 1 0 -0.136642 1.158893 6.214315 11 1 0 0.831497 -1.216730 4.483756 12 1 0 -0.726030 1.365783 3.928511 13 1 0 -1.170246 -0.640579 2.010228 14 1 0 1.437891 0.902163 1.590332 15 1 0 0.436368 0.721805 -0.784900 16 1 0 1.367711 -0.725170 -0.411440 17 1 0 -0.402944 -0.762037 -0.288463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502193 0.000000 3 C 2.518609 1.336323 0.000000 4 C 3.910730 2.504044 1.486941 0.000000 5 C 4.799000 3.411113 2.502090 1.335452 0.000000 6 C 6.227416 4.783682 3.901679 2.507386 1.499482 7 O 7.116403 5.770879 4.737583 3.484141 2.375374 8 H 7.997989 6.614036 5.624952 4.299926 3.206686 9 H 6.581031 5.126071 4.482364 3.171917 2.136527 10 H 6.488831 5.018435 4.115900 2.629476 2.142559 11 H 4.731580 3.507805 2.745408 2.105348 1.089658 12 H 4.480114 3.106093 2.205924 1.093641 2.091184 13 H 2.736193 2.093919 1.093174 2.201736 3.100589 14 H 2.214133 1.091013 2.091624 2.723330 3.478125 15 H 1.098485 2.158387 3.240911 4.535376 5.556824 16 H 1.098412 2.158518 3.239758 4.549069 5.216580 17 H 1.095290 2.158949 2.670186 4.156394 5.054696 6 7 8 9 10 6 C 0.000000 7 O 1.428412 0.000000 8 H 1.953015 0.969403 0.000000 9 H 1.104151 2.086078 2.263831 0.000000 10 H 1.102119 2.100636 2.395592 1.776698 0.000000 11 H 2.201459 2.668800 3.523597 2.581044 3.094465 12 H 2.716412 3.773142 4.458950 3.418129 2.369616 13 H 4.476061 5.054900 5.990001 5.208460 4.688367 14 H 4.678123 5.833186 6.583238 4.803198 4.891450 15 H 6.908430 7.902510 8.752084 7.235390 7.036220 16 H 6.651422 7.506951 8.376685 6.878571 7.050773 17 H 6.520088 7.243664 8.171424 7.018439 6.785795 11 12 13 14 15 11 H 0.000000 12 H 3.066523 0.000000 13 H 3.233769 2.811161 0.000000 14 H 3.637213 3.219407 3.059206 0.000000 15 H 5.627857 4.897154 3.500006 2.584048 0.000000 16 H 4.948949 5.252715 3.508969 2.580742 1.760855 17 H 4.950218 4.734435 2.426414 3.112572 1.775580 16 17 16 H 0.000000 17 H 1.775304 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3086435 0.8037846 0.7988320 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.3702655025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.43D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.019660 -0.011878 -0.000997 Rot= 1.000000 0.000275 -0.000115 -0.000355 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) = -309.820414693 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125167 -0.000117398 0.000214370 2 6 0.000968257 -0.001177430 0.000021499 3 6 -0.000768557 0.002440632 0.000301929 4 6 -0.001659187 -0.001728267 -0.000400719 5 6 0.001543003 0.000456898 0.000120086 6 6 0.000039710 -0.000056548 -0.000177230 7 8 0.000003788 -0.000020302 0.000037631 8 1 -0.000008909 -0.000016050 0.000036608 9 1 0.000013265 0.000038709 0.000049545 10 1 0.000005870 0.000035385 -0.000005764 11 1 -0.000070152 0.000015342 0.000072552 12 1 -0.000076544 -0.000179001 -0.000092496 13 1 -0.000120898 0.000151964 0.000023113 14 1 -0.000001052 0.000108500 -0.000119907 15 1 -0.000008966 0.000048618 0.000019916 16 1 0.000017271 -0.000004292 -0.000032350 17 1 -0.000002068 0.000003241 -0.000068782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440632 RMS 0.000589417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560670 RMS 0.000305330 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 38 out of 51 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= -4.04D-04 DEPred=-4.21D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 1.5499D+00 8.7982D-01 Trust test= 9.61D-01 RLast= 2.93D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.00845 0.01752 Eigenvalues --- 0.02005 0.02741 0.03161 0.03340 0.06633 Eigenvalues --- 0.06935 0.07157 0.07847 0.11450 0.11760 Eigenvalues --- 0.12871 0.13843 0.14090 0.14780 0.16109 Eigenvalues --- 0.16159 0.16741 0.17018 0.17175 0.18185 Eigenvalues --- 0.19947 0.22157 0.24449 0.31721 0.32752 Eigenvalues --- 0.33610 0.33828 0.33839 0.34166 0.34272 Eigenvalues --- 0.34629 0.34967 0.35086 0.36126 0.36460 Eigenvalues --- 0.38242 0.53764 0.61842 0.629861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.61169462D-06 EMin= 2.26830955D-03 Quartic linear search produced a step of 0.02966. Iteration 1 RMS(Cart)= 0.00212643 RMS(Int)= 0.00001427 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001380 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83873 -0.00012 0.00002 -0.00052 -0.00051 2.83822 R2 2.07584 0.00003 -0.00001 0.00014 0.00012 2.07596 R3 2.07570 0.00003 -0.00001 0.00007 0.00006 2.07576 R4 2.06980 0.00001 -0.00001 0.00003 0.00002 2.06982 R5 2.52528 0.00042 -0.00003 0.00081 0.00077 2.52606 R6 2.06172 0.00003 -0.00002 0.00011 0.00009 2.06180 R7 2.80991 -0.00080 0.00003 -0.00268 -0.00265 2.80726 R8 2.06580 0.00001 0.00002 0.00010 0.00012 2.06592 R9 2.52364 0.00053 -0.00004 0.00092 0.00088 2.52452 R10 2.06668 -0.00014 0.00003 -0.00031 -0.00028 2.06640 R11 2.83361 -0.00006 0.00002 -0.00039 -0.00038 2.83323 R12 2.05916 -0.00006 -0.00001 -0.00016 -0.00017 2.05899 R13 2.69931 0.00007 -0.00002 0.00029 0.00027 2.69958 R14 2.08654 0.00003 -0.00001 0.00010 0.00009 2.08664 R15 2.08270 0.00003 -0.00000 0.00011 0.00010 2.08281 R16 1.83191 0.00003 -0.00000 0.00005 0.00005 1.83195 A1 1.94143 -0.00010 -0.00000 -0.00044 -0.00045 1.94098 A2 1.94169 0.00003 0.00001 -0.00004 -0.00003 1.94166 A3 1.94564 0.00011 -0.00002 0.00083 0.00081 1.94645 A4 1.85966 0.00001 0.00001 -0.00016 -0.00015 1.85951 A5 1.88616 -0.00002 0.00001 -0.00019 -0.00018 1.88598 A6 1.88582 -0.00003 -0.00000 -0.00004 -0.00004 1.88578 A7 2.18113 0.00013 -0.00002 0.00070 0.00068 2.18181 A8 2.03090 -0.00018 0.00007 -0.00095 -0.00088 2.03002 A9 2.07114 0.00005 -0.00005 0.00025 0.00019 2.07133 A10 2.17984 0.00005 0.00007 0.00045 0.00047 2.18030 A11 2.07196 0.00008 0.00005 -0.00016 -0.00017 2.07180 A12 2.03023 -0.00010 -0.00012 -0.00032 -0.00048 2.02975 A13 2.17800 0.00024 0.00005 0.00154 0.00154 2.17954 A14 2.03601 -0.00022 -0.00010 -0.00101 -0.00116 2.03485 A15 2.06813 0.00001 0.00006 -0.00058 -0.00057 2.06756 A16 2.16890 -0.00004 0.00001 -0.00032 -0.00030 2.16860 A17 2.09698 0.00008 -0.00005 0.00051 0.00046 2.09745 A18 2.01714 -0.00003 0.00003 -0.00020 -0.00017 2.01697 A19 1.89229 0.00003 -0.00003 0.00018 0.00015 1.89244 A20 1.90851 0.00005 -0.00000 0.00043 0.00043 1.90894 A21 1.91890 -0.00003 0.00001 0.00002 0.00003 1.91893 A22 1.92437 -0.00003 0.00001 -0.00024 -0.00023 1.92415 A23 1.94730 0.00001 0.00000 0.00002 0.00002 1.94732 A24 1.87234 -0.00003 0.00001 -0.00041 -0.00040 1.87194 A25 1.87675 0.00005 -0.00001 0.00021 0.00020 1.87695 D1 2.10855 0.00000 0.00010 0.00150 0.00160 2.11014 D2 -1.04042 -0.00000 -0.00006 0.00106 0.00100 -1.03941 D3 -2.10429 -0.00003 0.00011 0.00098 0.00110 -2.10319 D4 1.02994 -0.00003 -0.00004 0.00054 0.00050 1.03044 D5 0.00200 0.00003 0.00010 0.00148 0.00158 0.00359 D6 3.13623 0.00002 -0.00005 0.00104 0.00099 3.13721 D7 -3.11106 -0.00050 0.00162 -0.00329 -0.00166 -3.11272 D8 -0.02312 0.00026 -0.00156 -0.00418 -0.00575 -0.02886 D9 0.03806 -0.00049 0.00178 -0.00283 -0.00105 0.03701 D10 3.12600 0.00027 -0.00140 -0.00373 -0.00513 3.12087 D11 -1.63363 0.00156 0.00000 0.00000 0.00000 -1.63363 D12 1.55788 0.00083 0.00300 0.00137 0.00437 1.56224 D13 1.56046 0.00081 0.00312 0.00088 0.00399 1.56445 D14 -1.53122 0.00008 0.00611 0.00225 0.00835 -1.52286 D15 3.13960 -0.00042 0.00146 -0.00113 0.00033 3.13993 D16 0.01850 -0.00042 0.00165 -0.00088 0.00077 0.01927 D17 -0.05275 0.00032 -0.00159 -0.00253 -0.00413 -0.05687 D18 3.10933 0.00032 -0.00140 -0.00228 -0.00368 3.10565 D19 2.20792 0.00000 0.00013 0.00273 0.00285 2.21077 D20 -1.97652 0.00001 0.00012 0.00280 0.00292 -1.97360 D21 0.07485 -0.00001 0.00014 0.00257 0.00271 0.07756 D22 -0.95331 0.00001 -0.00006 0.00249 0.00243 -0.95088 D23 1.14543 0.00002 -0.00006 0.00257 0.00250 1.14793 D24 -3.08638 -0.00000 -0.00005 0.00234 0.00229 -3.08409 D25 2.96627 0.00002 0.00004 -0.00017 -0.00013 2.96614 D26 0.87743 -0.00003 0.00005 -0.00067 -0.00061 0.87682 D27 -1.20128 0.00001 0.00004 -0.00001 0.00003 -1.20125 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.009578 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-3.644216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484839 -0.145209 -0.111775 2 6 0 0.577723 0.286009 1.323912 3 6 0 -0.300293 -0.034958 2.279380 4 6 0 -0.225469 0.421251 3.691154 5 6 0 0.352689 -0.259784 4.684432 6 6 0 0.421908 0.215268 6.104777 7 8 0 -0.103923 -0.809489 6.949852 8 1 0 0.091909 -0.561504 7.866336 9 1 0 1.472819 0.426932 6.369434 10 1 0 -0.138876 1.157835 6.213749 11 1 0 0.831757 -1.217896 4.485238 12 1 0 -0.727732 1.363150 3.928396 13 1 0 -1.173213 -0.635510 2.010091 14 1 0 1.438414 0.901843 1.589185 15 1 0 0.438413 0.721692 -0.784933 16 1 0 1.367644 -0.726435 -0.410785 17 1 0 -0.403191 -0.761188 -0.289698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501923 0.000000 3 C 2.519169 1.336732 0.000000 4 C 3.909947 2.503446 1.485540 0.000000 5 C 4.799395 3.411983 2.502240 1.335918 0.000000 6 C 6.227313 4.783927 3.901006 2.507410 1.499282 7 O 7.117196 5.771998 4.738329 3.485485 2.375457 8 H 7.998622 6.614953 5.625402 4.301009 3.206798 9 H 6.580997 5.126241 4.481719 3.171341 2.136703 10 H 6.488390 5.018377 4.114374 2.629362 2.142450 11 H 4.733238 3.510021 2.747124 2.105968 1.089570 12 H 4.479784 3.106089 2.203784 1.093492 2.091127 13 H 2.737124 2.094235 1.093238 2.200212 3.101878 14 H 2.213344 1.091059 2.092145 2.723555 3.479760 15 H 1.098551 2.157882 3.241639 4.535014 5.557391 16 H 1.098442 2.158284 3.239930 4.547647 5.216238 17 H 1.095301 2.159294 2.671734 4.156552 5.056158 6 7 8 9 10 6 C 0.000000 7 O 1.428557 0.000000 8 H 1.953295 0.969428 0.000000 9 H 1.104200 2.086081 2.263765 0.000000 10 H 1.102174 2.100817 2.395919 1.776518 0.000000 11 H 2.201100 2.667698 3.522790 2.581979 3.094185 12 H 2.715869 3.773419 4.459089 3.417250 2.368912 13 H 4.476013 5.057162 5.991795 5.209044 4.685796 14 H 4.679236 5.834742 6.584610 4.803906 4.892849 15 H 6.908317 7.903514 8.752777 7.234767 7.035982 16 H 6.650848 7.506756 8.376481 6.878422 7.050144 17 H 6.521010 7.245894 8.173487 7.019621 6.785819 11 12 13 14 15 11 H 0.000000 12 H 3.066574 0.000000 13 H 3.238122 2.805885 0.000000 14 H 3.639843 3.221320 3.059610 0.000000 15 H 5.629514 4.897636 3.500214 2.582420 0.000000 16 H 4.949723 5.252186 3.510679 2.579957 1.760831 17 H 4.953150 4.733968 2.428530 3.112456 1.775525 16 17 16 H 0.000000 17 H 1.775311 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3143796 0.8036235 0.7987121 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.3671594080 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.42D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000023 -0.000342 0.000194 Rot= 1.000000 -0.000014 -0.000053 -0.000135 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) = -309.820418397 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013031 0.000000765 0.000014338 2 6 0.000824338 -0.001328597 0.000435455 3 6 -0.000587332 0.002415771 -0.000725586 4 6 -0.001679190 -0.001825639 0.000640122 5 6 0.001405031 0.000726690 -0.000340601 6 6 -0.000017543 -0.000016365 0.000035657 7 8 0.000011315 0.000018078 -0.000009493 8 1 -0.000003577 -0.000002001 -0.000001997 9 1 0.000005114 0.000005824 0.000000075 10 1 0.000002877 0.000002754 -0.000008626 11 1 0.000007706 0.000005579 -0.000002560 12 1 -0.000004439 0.000006938 0.000003009 13 1 0.000004436 -0.000005466 0.000007095 14 1 0.000019955 -0.000007658 -0.000023927 15 1 -0.000002205 0.000006702 -0.000002145 16 1 0.000002372 -0.000001125 -0.000002153 17 1 -0.000001890 -0.000002250 -0.000018665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415771 RMS 0.000602722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676481 RMS 0.000289178 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 38 out of 51 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= -3.70D-06 DEPred=-3.64D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.5499D+00 4.8944D-02 Trust test= 1.02D+00 RLast= 1.63D-02 DXMaxT set to 9.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00833 0.01754 Eigenvalues --- 0.02010 0.02737 0.03260 0.03348 0.06629 Eigenvalues --- 0.06936 0.07134 0.07844 0.11475 0.11776 Eigenvalues --- 0.12859 0.13844 0.14099 0.14710 0.15999 Eigenvalues --- 0.16161 0.16714 0.16920 0.17176 0.18004 Eigenvalues --- 0.19747 0.22194 0.24452 0.31711 0.32827 Eigenvalues --- 0.33608 0.33818 0.33839 0.34178 0.34300 Eigenvalues --- 0.34539 0.34914 0.35086 0.35976 0.36148 Eigenvalues --- 0.38262 0.53765 0.61893 0.636711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.42631661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01245 -0.01245 Iteration 1 RMS(Cart)= 0.00030010 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83822 0.00001 -0.00001 0.00001 -0.00000 2.83822 R2 2.07596 0.00001 0.00000 0.00002 0.00002 2.07598 R3 2.07576 0.00000 0.00000 0.00001 0.00001 2.07577 R4 2.06982 0.00001 0.00000 0.00002 0.00002 2.06984 R5 2.52606 -0.00005 0.00001 -0.00009 -0.00008 2.52598 R6 2.06180 0.00001 0.00000 0.00002 0.00002 2.06182 R7 2.80726 -0.00004 -0.00003 -0.00012 -0.00015 2.80711 R8 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R9 2.52452 -0.00001 0.00001 -0.00002 -0.00001 2.52451 R10 2.06640 0.00001 -0.00000 0.00003 0.00003 2.06643 R11 2.83323 0.00002 -0.00000 0.00006 0.00005 2.83329 R12 2.05899 -0.00000 -0.00000 -0.00000 -0.00000 2.05899 R13 2.69958 -0.00002 0.00000 -0.00008 -0.00008 2.69950 R14 2.08664 0.00001 0.00000 0.00003 0.00003 2.08666 R15 2.08281 0.00000 0.00000 0.00001 0.00001 2.08281 R16 1.83195 -0.00000 0.00000 -0.00001 -0.00001 1.83195 A1 1.94098 -0.00001 -0.00001 -0.00009 -0.00010 1.94089 A2 1.94166 -0.00000 -0.00000 -0.00000 -0.00000 1.94166 A3 1.94645 0.00003 0.00001 0.00020 0.00021 1.94667 A4 1.85951 0.00000 -0.00000 -0.00003 -0.00003 1.85948 A5 1.88598 -0.00001 -0.00000 -0.00006 -0.00007 1.88592 A6 1.88578 -0.00001 -0.00000 -0.00002 -0.00002 1.88576 A7 2.18181 0.00003 0.00001 0.00016 0.00017 2.18197 A8 2.03002 -0.00005 -0.00001 -0.00028 -0.00029 2.02973 A9 2.07133 0.00002 0.00000 0.00012 0.00012 2.07145 A10 2.18030 0.00003 0.00001 0.00011 0.00012 2.18042 A11 2.07180 0.00004 -0.00000 -0.00001 -0.00001 2.07179 A12 2.02975 -0.00002 -0.00001 -0.00010 -0.00011 2.02964 A13 2.17954 0.00002 0.00002 0.00005 0.00006 2.17961 A14 2.03485 -0.00002 -0.00001 -0.00001 -0.00002 2.03483 A15 2.06756 0.00003 -0.00001 -0.00005 -0.00006 2.06751 A16 2.16860 -0.00002 -0.00000 -0.00010 -0.00011 2.16849 A17 2.09745 0.00001 0.00001 0.00004 0.00004 2.09749 A18 2.01697 0.00001 -0.00000 0.00006 0.00006 2.01703 A19 1.89244 0.00000 0.00000 0.00002 0.00003 1.89247 A20 1.90894 0.00000 0.00001 0.00001 0.00001 1.90896 A21 1.91893 -0.00001 0.00000 -0.00010 -0.00010 1.91883 A22 1.92415 0.00000 -0.00000 0.00006 0.00005 1.92420 A23 1.94732 0.00001 0.00000 0.00006 0.00006 1.94738 A24 1.87194 -0.00000 -0.00000 -0.00004 -0.00005 1.87189 A25 1.87695 0.00000 0.00000 0.00003 0.00004 1.87699 D1 2.11014 0.00000 0.00002 0.00002 0.00003 2.11018 D2 -1.03941 0.00000 0.00001 -0.00012 -0.00011 -1.03952 D3 -2.10319 -0.00000 0.00001 -0.00009 -0.00007 -2.10326 D4 1.03044 -0.00001 0.00001 -0.00023 -0.00022 1.03022 D5 0.00359 0.00000 0.00002 0.00002 0.00004 0.00363 D6 3.13721 0.00000 0.00001 -0.00012 -0.00011 3.13711 D7 -3.11272 -0.00042 -0.00002 0.00016 0.00014 -3.11258 D8 -0.02886 0.00043 -0.00007 0.00016 0.00009 -0.02878 D9 0.03701 -0.00042 -0.00001 0.00030 0.00029 0.03730 D10 3.12087 0.00043 -0.00006 0.00030 0.00024 3.12110 D11 -1.63363 0.00168 0.00000 0.00000 -0.00000 -1.63363 D12 1.56224 0.00085 0.00005 0.00031 0.00036 1.56260 D13 1.56445 0.00085 0.00005 -0.00000 0.00005 1.56450 D14 -1.52286 0.00002 0.00010 0.00031 0.00041 -1.52245 D15 3.13993 -0.00042 0.00000 0.00019 0.00019 3.14012 D16 0.01927 -0.00041 0.00001 0.00041 0.00042 0.01969 D17 -0.05687 0.00042 -0.00005 -0.00012 -0.00017 -0.05705 D18 3.10565 0.00043 -0.00005 0.00010 0.00006 3.10571 D19 2.21077 0.00000 0.00004 -0.00003 0.00000 2.21078 D20 -1.97360 0.00001 0.00004 0.00005 0.00009 -1.97351 D21 0.07756 -0.00000 0.00003 -0.00006 -0.00002 0.07754 D22 -0.95088 -0.00000 0.00003 -0.00025 -0.00022 -0.95110 D23 1.14793 0.00000 0.00003 -0.00016 -0.00013 1.14780 D24 -3.08409 -0.00001 0.00003 -0.00027 -0.00025 -3.08433 D25 2.96614 0.00001 -0.00000 0.00042 0.00041 2.96655 D26 0.87682 0.00000 -0.00001 0.00036 0.00035 0.87717 D27 -1.20125 -0.00000 0.00000 0.00034 0.00034 -1.20091 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.252049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4855 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0932 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3359 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0935 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4993 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4286 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1042 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2102 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2492 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5236 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.542 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0587 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0475 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0084 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.3116 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6785 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9222 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.7052 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.296 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.8786 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.5883 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4627 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2514 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1748 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5639 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.429 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3744 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9465 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2454 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5733 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2544 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5415 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.9024 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.554 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.5039 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0397 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.2055 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.7491 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.3456 -DE/DX = -0.0004 ! ! D8 D(1,2,3,13) -1.6538 -DE/DX = 0.0004 ! ! D9 D(14,2,3,4) 2.1207 -DE/DX = -0.0004 ! ! D10 D(14,2,3,13) 178.8125 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) -93.5999 -DE/DX = 0.0017 ! ! D12 D(2,3,4,12) 89.51 -DE/DX = 0.0008 ! ! D13 D(13,3,4,5) 89.6365 -DE/DX = 0.0008 ! ! D14 D(13,3,4,12) -87.2535 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.9048 -DE/DX = -0.0004 ! ! D16 D(3,4,5,11) 1.1042 -DE/DX = -0.0004 ! ! D17 D(12,4,5,6) -3.2587 -DE/DX = 0.0004 ! ! D18 D(12,4,5,11) 177.9408 -DE/DX = 0.0004 ! ! D19 D(4,5,6,7) 126.668 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.0789 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.4441 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.4814 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.7716 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7053 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.9471 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.2379 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.8264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02685704 RMS(Int)= 0.01083106 Iteration 2 RMS(Cart)= 0.00044176 RMS(Int)= 0.01082784 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.01082784 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01082784 Iteration 1 RMS(Cart)= 0.01350290 RMS(Int)= 0.00546818 Iteration 2 RMS(Cart)= 0.00680824 RMS(Int)= 0.00611285 Iteration 3 RMS(Cart)= 0.00343585 RMS(Int)= 0.00684271 Iteration 4 RMS(Cart)= 0.00173463 RMS(Int)= 0.00728352 Iteration 5 RMS(Cart)= 0.00087591 RMS(Int)= 0.00752096 Iteration 6 RMS(Cart)= 0.00044233 RMS(Int)= 0.00764426 Iteration 7 RMS(Cart)= 0.00022339 RMS(Int)= 0.00770735 Iteration 8 RMS(Cart)= 0.00011282 RMS(Int)= 0.00773941 Iteration 9 RMS(Cart)= 0.00005698 RMS(Int)= 0.00775565 Iteration 10 RMS(Cart)= 0.00002878 RMS(Int)= 0.00776387 Iteration 11 RMS(Cart)= 0.00001453 RMS(Int)= 0.00776802 Iteration 12 RMS(Cart)= 0.00000734 RMS(Int)= 0.00777012 Iteration 13 RMS(Cart)= 0.00000371 RMS(Int)= 0.00777118 Iteration 14 RMS(Cart)= 0.00000187 RMS(Int)= 0.00777172 Iteration 15 RMS(Cart)= 0.00000095 RMS(Int)= 0.00777199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508354 -0.156370 -0.090525 2 6 0 0.570192 0.276788 1.346279 3 6 0 -0.353093 -0.002082 2.271973 4 6 0 -0.288747 0.424386 3.693475 5 6 0 0.335945 -0.246582 4.665309 6 6 0 0.426377 0.218165 6.087917 7 8 0 -0.045004 -0.830087 6.936395 8 1 0 0.165907 -0.583743 7.849979 9 1 0 1.476552 0.461009 6.327879 10 1 0 -0.161039 1.141469 6.219769 11 1 0 0.840042 -1.187117 4.444960 12 1 0 -0.789191 1.363385 3.945692 13 1 0 -1.227046 -0.591738 1.982610 14 1 0 1.447146 0.856339 1.639028 15 1 0 0.522351 0.708912 -0.767456 16 1 0 1.375359 -0.776086 -0.357129 17 1 0 -0.398686 -0.734644 -0.297409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501950 0.000000 3 C 2.519383 1.336837 0.000000 4 C 3.910409 2.503775 1.485492 0.000000 5 C 4.759813 3.368197 2.502521 1.336001 0.000000 6 C 6.190326 4.744181 3.900963 2.507445 1.499327 7 O 7.080798 5.731757 4.747352 3.485634 2.375591 8 H 7.959366 6.572828 5.632215 4.301111 3.206979 9 H 6.520312 5.066731 4.473525 3.171388 2.136775 10 H 6.477058 5.003326 4.114570 2.629197 2.142434 11 H 4.662948 3.437683 2.747682 2.106142 1.089621 12 H 4.503812 3.128188 2.203637 1.093516 2.091835 13 H 2.738439 2.095070 1.093260 2.199994 3.123931 14 H 2.213202 1.091160 2.092455 2.724089 3.407283 15 H 1.098702 2.157984 3.241920 4.542988 5.519298 16 H 1.098555 2.158341 3.240185 4.540680 5.156126 17 H 1.095410 2.159497 2.672161 4.157234 5.040482 6 7 8 9 10 6 C 0.000000 7 O 1.428618 0.000000 8 H 1.953398 0.969435 0.000000 9 H 1.104274 2.086229 2.264085 0.000000 10 H 1.102239 2.100965 2.396004 1.776631 0.000000 11 H 2.201191 2.667963 3.523162 2.582023 3.094256 12 H 2.716296 3.782782 4.466204 3.409207 2.369651 13 H 4.499255 5.098433 6.030456 5.224852 4.700414 14 H 4.608888 5.756096 6.503178 4.705579 4.863203 15 H 6.873586 7.876531 8.721135 7.163500 7.033878 16 H 6.589971 7.430736 8.297975 6.799262 7.020905 17 H 6.508530 7.243074 8.168320 6.988601 6.786006 11 12 13 14 15 11 H 0.000000 12 H 3.067365 0.000000 13 H 3.269633 2.804979 0.000000 14 H 3.523854 3.252537 3.060438 0.000000 15 H 5.555640 4.935812 3.509266 2.582275 0.000000 16 H 4.849286 5.270377 3.504408 2.579652 1.761025 17 H 4.922321 4.749539 2.430039 3.112573 1.775700 16 17 16 H 0.000000 17 H 1.775534 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7217361 0.8102483 0.8078067 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.6464847405 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.48D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.025893 0.000646 -0.001729 Rot= 0.999981 -0.000331 -0.001430 -0.005917 Ang= -0.70 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) = -309.820705355 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224007 0.000236573 -0.000142919 2 6 0.000704150 -0.001070654 0.000530488 3 6 0.000398861 -0.001677019 0.000764121 4 6 0.001346782 0.001345083 -0.000801805 5 6 0.001144060 0.000534643 -0.000334375 6 6 -0.000311554 -0.000103836 0.000032517 7 8 0.000061520 0.000076300 0.000036389 8 1 -0.000017254 0.000000034 0.000006413 9 1 -0.000015083 -0.000034112 -0.000080836 10 1 0.000040391 -0.000048724 0.000024581 11 1 -0.000309219 -0.000066565 -0.000002138 12 1 -0.001693938 -0.000997676 0.000567862 13 1 -0.000908944 0.001644735 -0.000670716 14 1 -0.000247113 0.000185174 -0.000014953 15 1 -0.000012544 -0.000113006 -0.000004934 16 1 -0.000030253 0.000055792 0.000104336 17 1 0.000074146 0.000033260 -0.000014031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693938 RMS 0.000627935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813443 RMS 0.000352933 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 39 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00831 0.01754 Eigenvalues --- 0.02007 0.02733 0.03260 0.03348 0.06630 Eigenvalues --- 0.06935 0.07134 0.07843 0.11473 0.11774 Eigenvalues --- 0.12839 0.13841 0.14097 0.14702 0.16000 Eigenvalues --- 0.16163 0.16713 0.16922 0.17177 0.18003 Eigenvalues --- 0.19744 0.22194 0.24453 0.31711 0.32826 Eigenvalues --- 0.33608 0.33818 0.33839 0.34178 0.34300 Eigenvalues --- 0.34541 0.34914 0.35086 0.35983 0.36148 Eigenvalues --- 0.38262 0.53765 0.61891 0.636701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.91012151D-04 EMin= 2.26714119D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04603094 RMS(Int)= 0.00145472 Iteration 2 RMS(Cart)= 0.00214343 RMS(Int)= 0.00037732 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00037732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037732 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00001328 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001413 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001459 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83827 0.00000 0.00000 -0.00016 -0.00016 2.83811 R2 2.07625 -0.00009 0.00000 -0.00022 -0.00022 2.07602 R3 2.07597 -0.00008 0.00000 -0.00012 -0.00012 2.07585 R4 2.07002 -0.00008 0.00000 -0.00013 -0.00013 2.06989 R5 2.52626 -0.00027 0.00000 -0.00045 -0.00045 2.52580 R6 2.06199 -0.00010 0.00000 -0.00043 -0.00043 2.06156 R7 2.80717 -0.00031 0.00000 -0.00349 -0.00349 2.80369 R8 2.06596 0.00002 0.00000 0.00042 0.00042 2.06638 R9 2.52468 -0.00013 0.00000 -0.00014 -0.00014 2.52453 R10 2.06645 0.00005 0.00000 0.00047 0.00047 2.06692 R11 2.83332 -0.00003 0.00000 0.00028 0.00028 2.83359 R12 2.05909 -0.00009 0.00000 -0.00040 -0.00040 2.05868 R13 2.69970 -0.00005 0.00000 -0.00056 -0.00056 2.69913 R14 2.08678 -0.00004 0.00000 -0.00000 -0.00000 2.08678 R15 2.08293 -0.00006 0.00000 -0.00004 -0.00004 2.08289 R16 1.83197 0.00000 0.00000 -0.00008 -0.00008 1.83189 A1 1.94093 0.00013 0.00000 -0.00073 -0.00073 1.94021 A2 1.94159 -0.00017 0.00000 0.00020 0.00020 1.94179 A3 1.94659 0.00005 0.00000 0.00118 0.00118 1.94777 A4 1.85948 0.00001 0.00000 -0.00017 -0.00017 1.85931 A5 1.88592 -0.00005 0.00000 -0.00019 -0.00019 1.88574 A6 1.88585 0.00003 0.00000 -0.00036 -0.00036 1.88549 A7 2.18196 -0.00001 0.00000 0.00108 0.00107 2.18303 A8 2.02965 0.00009 0.00000 -0.00006 -0.00006 2.02959 A9 2.07155 -0.00008 0.00000 -0.00104 -0.00105 2.07050 A10 2.18074 -0.00041 0.00000 0.00230 0.00101 2.18175 A11 2.07298 -0.00002 0.00000 0.00072 -0.00058 2.07240 A12 2.02946 0.00044 0.00000 -0.00257 -0.00386 2.02560 A13 2.17993 -0.00036 0.00000 0.00240 0.00116 2.18109 A14 2.03466 0.00037 0.00000 -0.00248 -0.00373 2.03094 A15 2.06857 -0.00000 0.00000 0.00069 -0.00056 2.06800 A16 2.16848 -0.00001 0.00000 -0.00021 -0.00022 2.16826 A17 2.09754 -0.00008 0.00000 -0.00114 -0.00114 2.09640 A18 2.01699 0.00009 0.00000 0.00127 0.00126 2.01825 A19 1.89250 0.00017 0.00000 -0.00031 -0.00031 1.89219 A20 1.90891 -0.00014 0.00000 0.00032 0.00032 1.90924 A21 1.91878 0.00001 0.00000 -0.00010 -0.00010 1.91869 A22 1.92420 -0.00002 0.00000 0.00024 0.00024 1.92444 A23 1.94738 -0.00006 0.00000 0.00028 0.00028 1.94767 A24 1.87194 0.00003 0.00000 -0.00043 -0.00043 1.87151 A25 1.87702 0.00002 0.00000 0.00010 0.00010 1.87711 D1 2.11017 -0.00008 0.00000 0.00337 0.00337 2.11354 D2 -1.03953 0.00011 0.00000 -0.00062 -0.00062 -1.04015 D3 -2.10328 -0.00009 0.00000 0.00282 0.00282 -2.10046 D4 1.03020 0.00010 0.00000 -0.00118 -0.00118 1.02902 D5 0.00363 -0.00013 0.00000 0.00331 0.00331 0.00693 D6 3.13711 0.00006 0.00000 -0.00069 -0.00069 3.13642 D7 3.13889 0.00038 0.00000 0.04717 0.04721 -3.09708 D8 0.00294 -0.00024 0.00000 -0.05111 -0.05116 -0.04822 D9 0.00559 0.00019 0.00000 0.05124 0.05129 0.05687 D10 -3.13036 -0.00043 0.00000 -0.04704 -0.04708 3.10574 D11 -1.50797 0.00058 0.00000 0.00000 0.00000 -1.50796 D12 1.62590 0.00121 0.00000 0.09477 0.09471 1.72061 D13 1.62811 0.00118 0.00000 0.09608 0.09602 1.72413 D14 -1.52121 0.00181 0.00000 0.19085 0.19072 -1.33049 D15 3.10840 0.00038 0.00000 0.04449 0.04454 -3.13024 D16 -0.01203 0.00019 0.00000 0.04964 0.04968 0.03766 D17 -0.02533 -0.00027 0.00000 -0.05195 -0.05199 -0.07732 D18 3.13743 -0.00045 0.00000 -0.04681 -0.04686 3.09058 D19 2.21077 -0.00007 0.00000 0.00505 0.00505 2.21583 D20 -1.97352 -0.00007 0.00000 0.00535 0.00535 -1.96817 D21 0.07754 -0.00011 0.00000 0.00496 0.00496 0.08250 D22 -0.95110 0.00010 0.00000 0.00010 0.00010 -0.95100 D23 1.14779 0.00011 0.00000 0.00039 0.00039 1.14818 D24 -3.08433 0.00006 0.00000 0.00001 0.00001 -3.08433 D25 2.96654 -0.00004 0.00000 0.00251 0.00251 2.96905 D26 0.87719 0.00003 0.00000 0.00216 0.00216 0.87935 D27 -1.20095 0.00004 0.00000 0.00236 0.00236 -1.19859 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.131797 0.001800 NO RMS Displacement 0.045378 0.001200 NO Predicted change in Energy=-3.699975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495973 -0.155677 -0.099967 2 6 0 0.590686 0.246998 1.343805 3 6 0 -0.328646 -0.018109 2.277102 4 6 0 -0.259036 0.426538 3.690839 5 6 0 0.368118 -0.230875 4.670216 6 6 0 0.416274 0.226913 6.097286 7 8 0 -0.030994 -0.843918 6.929974 8 1 0 0.152323 -0.595779 7.848966 9 1 0 1.452230 0.506856 6.357763 10 1 0 -0.206950 1.127096 6.224376 11 1 0 0.909786 -1.150462 4.451659 12 1 0 -0.835040 1.320110 3.947885 13 1 0 -1.247992 -0.529718 1.979174 14 1 0 1.491956 0.787529 1.636502 15 1 0 0.534033 0.721835 -0.759826 16 1 0 1.336454 -0.801057 -0.389381 17 1 0 -0.433759 -0.696276 -0.307628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501865 0.000000 3 C 2.519797 1.336598 0.000000 4 C 3.908865 2.502564 1.483647 0.000000 5 C 4.772489 3.367923 2.501549 1.335925 0.000000 6 C 6.209563 4.756722 3.899839 2.507365 1.499472 7 O 7.083181 5.725545 4.734953 3.486841 2.375209 8 H 7.968521 6.574158 5.622340 4.301670 3.206895 9 H 6.561681 5.094070 4.483180 3.169758 2.137138 10 H 6.491297 5.023024 4.111846 2.629126 2.142476 11 H 4.677407 3.422495 2.746750 2.105213 1.089408 12 H 4.509396 3.156817 2.199723 1.093766 2.091628 13 H 2.739371 2.094688 1.093482 2.195964 3.153225 14 H 2.212904 1.090933 2.091414 2.723342 3.391693 15 H 1.098585 2.157301 3.242632 4.530406 5.515482 16 H 1.098492 2.158362 3.239706 4.549811 5.182886 17 H 1.095341 2.160205 2.674283 4.156799 5.063451 6 7 8 9 10 6 C 0.000000 7 O 1.428319 0.000000 8 H 1.953170 0.969394 0.000000 9 H 1.104274 2.086138 2.264785 0.000000 10 H 1.102220 2.100887 2.395134 1.776336 0.000000 11 H 2.202000 2.668536 3.524645 2.583444 3.094656 12 H 2.716761 3.771254 4.456899 3.420599 2.369422 13 H 4.505676 5.107859 6.034874 5.247640 4.674457 14 H 4.622768 5.744723 6.504066 4.729763 4.904099 15 H 6.875958 7.867901 8.717403 7.179789 7.035082 16 H 6.631765 7.446121 8.325543 6.873718 7.059863 17 H 6.526696 7.250304 8.178241 7.030784 6.785515 11 12 13 14 15 11 H 0.000000 12 H 3.066257 0.000000 13 H 3.339837 2.732804 0.000000 14 H 3.466964 3.322807 3.059393 0.000000 15 H 5.550339 4.939113 3.499160 2.581535 0.000000 16 H 4.872350 5.294017 3.516112 2.579145 1.760770 17 H 4.966106 4.726123 2.433143 3.112828 1.775427 16 17 16 H 0.000000 17 H 1.775195 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8351253 0.8090657 0.8064909 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.6323509964 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.44D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.014163 -0.012081 -0.000593 Rot= 1.000000 0.000375 -0.000289 -0.000487 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) = -309.821040408 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031007 -0.000110894 -0.000046040 2 6 0.001850964 -0.002587397 0.000333038 3 6 -0.001207178 0.005034223 -0.000909698 4 6 -0.003439535 -0.003978841 0.000884263 5 6 0.002765939 0.001580901 -0.000263779 6 6 0.000150286 0.000098194 -0.000129780 7 8 -0.000030855 -0.000058049 0.000002948 8 1 0.000011714 0.000013205 0.000008876 9 1 -0.000010593 -0.000012570 0.000033434 10 1 -0.000010999 -0.000019751 0.000020867 11 1 -0.000083232 -0.000083055 0.000023658 12 1 0.000029634 -0.000053847 -0.000042048 13 1 0.000023378 0.000053183 -0.000037865 14 1 -0.000076599 0.000115534 0.000045383 15 1 0.000004278 -0.000008313 0.000027194 16 1 -0.000010218 0.000005715 -0.000008030 17 1 0.000002009 0.000011764 0.000057581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005034223 RMS 0.001225902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225223 RMS 0.000563806 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 39 out of 51 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-04 DEPred=-3.70D-04 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.5499D+00 8.1493D-01 Trust test= 9.06D-01 RLast= 2.72D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.00939 0.01754 Eigenvalues --- 0.02007 0.02745 0.03259 0.03348 0.06631 Eigenvalues --- 0.06935 0.07133 0.07844 0.11477 0.11777 Eigenvalues --- 0.12866 0.13855 0.14100 0.14708 0.16006 Eigenvalues --- 0.16155 0.16716 0.16944 0.17176 0.18005 Eigenvalues --- 0.19748 0.22203 0.24450 0.31712 0.32828 Eigenvalues --- 0.33608 0.33818 0.33839 0.34172 0.34299 Eigenvalues --- 0.34532 0.34912 0.35086 0.35971 0.36149 Eigenvalues --- 0.38263 0.53765 0.61901 0.637631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.74789629D-06 EMin= 2.26727438D-03 Quartic linear search produced a step of -0.04140. Iteration 1 RMS(Cart)= 0.00339010 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00001506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001506 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83811 -0.00000 0.00001 -0.00004 -0.00004 2.83808 R2 2.07602 -0.00002 0.00001 -0.00006 -0.00005 2.07598 R3 2.07585 -0.00001 0.00000 -0.00005 -0.00005 2.07580 R4 2.06989 -0.00002 0.00001 -0.00006 -0.00005 2.06984 R5 2.52580 0.00044 0.00002 0.00070 0.00072 2.52653 R6 2.06156 0.00001 0.00002 0.00001 0.00002 2.06159 R7 2.80369 -0.00027 0.00014 -0.00110 -0.00096 2.80273 R8 2.06638 -0.00003 -0.00002 -0.00004 -0.00006 2.06632 R9 2.52453 0.00034 0.00001 0.00051 0.00052 2.52505 R10 2.06692 -0.00007 -0.00002 -0.00011 -0.00013 2.06679 R11 2.83359 -0.00005 -0.00001 -0.00025 -0.00026 2.83333 R12 2.05868 0.00002 0.00002 0.00007 0.00009 2.05877 R13 2.69913 0.00005 0.00002 0.00024 0.00026 2.69939 R14 2.08678 -0.00001 0.00000 -0.00006 -0.00006 2.08671 R15 2.08289 -0.00001 0.00000 -0.00003 -0.00003 2.08287 R16 1.83189 0.00001 0.00000 0.00003 0.00003 1.83192 A1 1.94021 -0.00001 0.00003 0.00023 0.00026 1.94047 A2 1.94179 0.00004 -0.00001 -0.00005 -0.00006 1.94174 A3 1.94777 -0.00008 -0.00005 -0.00053 -0.00058 1.94719 A4 1.85931 0.00000 0.00001 0.00011 0.00012 1.85943 A5 1.88574 0.00004 0.00001 0.00019 0.00020 1.88594 A6 1.88549 0.00002 0.00001 0.00008 0.00009 1.88559 A7 2.18303 -0.00007 -0.00004 -0.00041 -0.00046 2.18257 A8 2.02959 0.00011 0.00000 0.00067 0.00068 2.03027 A9 2.07050 -0.00004 0.00004 -0.00026 -0.00021 2.07029 A10 2.18175 0.00012 -0.00004 0.00037 0.00038 2.18212 A11 2.07240 0.00003 0.00002 -0.00089 -0.00081 2.07159 A12 2.02560 -0.00003 0.00016 0.00045 0.00066 2.02626 A13 2.18109 0.00019 -0.00005 0.00076 0.00076 2.18185 A14 2.03094 -0.00013 0.00015 -0.00022 -0.00002 2.03092 A15 2.06800 0.00006 0.00002 -0.00052 -0.00045 2.06755 A16 2.16826 0.00008 0.00001 0.00021 0.00022 2.16848 A17 2.09640 -0.00003 0.00005 -0.00005 -0.00001 2.09639 A18 2.01825 -0.00005 -0.00005 -0.00014 -0.00020 2.01806 A19 1.89219 -0.00004 0.00001 -0.00003 -0.00001 1.89218 A20 1.90924 0.00004 -0.00001 0.00009 0.00008 1.90931 A21 1.91869 0.00003 0.00000 0.00027 0.00027 1.91896 A22 1.92444 -0.00001 -0.00001 -0.00023 -0.00024 1.92420 A23 1.94767 -0.00001 -0.00001 -0.00020 -0.00021 1.94745 A24 1.87151 -0.00000 0.00002 0.00010 0.00011 1.87163 A25 1.87711 -0.00002 -0.00000 -0.00013 -0.00013 1.87698 D1 2.11354 -0.00001 -0.00014 0.00109 0.00095 2.11450 D2 -1.04015 -0.00001 0.00003 0.00146 0.00148 -1.03867 D3 -2.10046 0.00001 -0.00012 0.00135 0.00124 -2.09923 D4 1.02902 0.00001 0.00005 0.00172 0.00177 1.03079 D5 0.00693 0.00000 -0.00014 0.00105 0.00092 0.00785 D6 3.13642 0.00001 0.00003 0.00142 0.00145 3.13787 D7 -3.09708 -0.00093 -0.00195 -0.00237 -0.00433 -3.10141 D8 -0.04822 0.00072 0.00212 -0.00340 -0.00128 -0.04949 D9 0.05687 -0.00094 -0.00212 -0.00275 -0.00487 0.05200 D10 3.10574 0.00072 0.00195 -0.00378 -0.00183 3.10392 D11 -1.50796 0.00323 -0.00000 0.00000 -0.00000 -1.50797 D12 1.72061 0.00156 -0.00392 -0.00031 -0.00423 1.71638 D13 1.72413 0.00161 -0.00397 0.00106 -0.00291 1.72122 D14 -1.33049 -0.00005 -0.00790 0.00076 -0.00713 -1.33762 D15 -3.13024 -0.00094 -0.00184 -0.00268 -0.00452 -3.13476 D16 0.03766 -0.00094 -0.00206 -0.00337 -0.00542 0.03223 D17 -0.07732 0.00075 0.00215 -0.00235 -0.00020 -0.07752 D18 3.09058 0.00074 0.00194 -0.00304 -0.00110 3.08948 D19 2.21583 -0.00000 -0.00021 0.00142 0.00121 2.21704 D20 -1.96817 -0.00002 -0.00022 0.00118 0.00096 -1.96721 D21 0.08250 0.00002 -0.00021 0.00152 0.00131 0.08381 D22 -0.95100 0.00000 -0.00000 0.00208 0.00208 -0.94892 D23 1.14818 -0.00002 -0.00002 0.00185 0.00183 1.15001 D24 -3.08433 0.00002 -0.00000 0.00218 0.00218 -3.08215 D25 2.96905 0.00000 -0.00010 -0.00072 -0.00082 2.96823 D26 0.87935 -0.00001 -0.00009 -0.00068 -0.00077 0.87858 D27 -1.19859 0.00000 -0.00010 -0.00053 -0.00062 -1.19921 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.012258 0.001800 NO RMS Displacement 0.003392 0.001200 NO Predicted change in Energy=-2.541313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497312 -0.155890 -0.099402 2 6 0 0.589862 0.249699 1.343676 3 6 0 -0.329926 -0.016762 2.276685 4 6 0 -0.261132 0.425565 3.690660 5 6 0 0.365422 -0.232704 4.670221 6 6 0 0.417030 0.226370 6.096613 7 8 0 -0.030876 -0.842868 6.931239 8 1 0 0.155309 -0.594395 7.849582 9 1 0 1.453985 0.504319 6.355099 10 1 0 -0.204208 1.127832 6.224234 11 1 0 0.903300 -1.154700 4.452215 12 1 0 -0.834056 1.320992 3.947846 13 1 0 -1.247618 -0.530570 1.977554 14 1 0 1.488867 0.793906 1.636573 15 1 0 0.534193 0.720256 -0.761099 16 1 0 1.339214 -0.800332 -0.386673 17 1 0 -0.431263 -0.698715 -0.306279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501845 0.000000 3 C 2.519815 1.336981 0.000000 4 C 3.908695 2.502689 1.483142 0.000000 5 C 4.772064 3.368826 2.501829 1.336199 0.000000 6 C 6.208314 4.756136 3.899859 2.507627 1.499335 7 O 7.083843 5.727119 4.736745 3.487592 2.375196 8 H 7.968412 6.574812 5.623726 4.302369 3.206760 9 H 6.558330 5.091749 4.481889 3.169711 2.137052 10 H 6.490643 5.022103 4.112061 2.629719 2.142544 11 H 4.677570 3.425434 2.747486 2.105494 1.089456 12 H 4.509317 3.155458 2.199207 1.093698 2.091541 13 H 2.738414 2.094505 1.093452 2.195923 3.152947 14 H 2.213346 1.090945 2.091635 2.723499 3.393976 15 H 1.098560 2.157451 3.243151 4.531836 5.516869 16 H 1.098467 2.158286 3.239365 4.548469 5.180988 17 H 1.095313 2.159754 2.673394 4.155535 5.061366 6 7 8 9 10 6 C 0.000000 7 O 1.428458 0.000000 8 H 1.953216 0.969411 0.000000 9 H 1.104241 2.086064 2.264334 0.000000 10 H 1.102206 2.100847 2.395219 1.776372 0.000000 11 H 2.201785 2.667487 3.523568 2.583905 3.094605 12 H 2.716728 3.772005 4.457700 3.420081 2.369802 13 H 4.506734 5.110478 6.037631 5.247148 4.676890 14 H 4.622001 5.746490 6.504402 4.727533 4.901495 15 H 6.876471 7.869862 8.718697 7.178643 7.036066 16 H 6.628539 7.445186 8.323456 6.867807 7.057199 17 H 6.524754 7.250018 8.177593 7.026765 6.784942 11 12 13 14 15 11 H 0.000000 12 H 3.066242 0.000000 13 H 3.337653 2.735209 0.000000 14 H 3.473873 3.319002 3.059225 0.000000 15 H 5.552507 4.940359 3.498519 2.581793 0.000000 16 H 4.871389 5.292558 3.514831 2.580215 1.760807 17 H 4.963089 4.726420 2.431173 3.112795 1.775513 16 17 16 H 0.000000 17 H 1.775212 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8311398 0.8089820 0.8064271 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.6235837623 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.44D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000600 0.000615 0.000158 Rot= 1.000000 -0.000024 0.000017 -0.000074 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) = -309.821042924 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021075 0.000003445 -0.000014908 2 6 0.001541219 -0.002551000 0.000707078 3 6 -0.000961136 0.004668048 -0.001414132 4 6 -0.003126479 -0.003648999 0.001297059 5 6 0.002565945 0.001546974 -0.000592310 6 6 0.000004942 -0.000005211 -0.000019908 7 8 -0.000004268 -0.000006865 0.000002871 8 1 0.000001046 0.000000151 -0.000000292 9 1 0.000004911 0.000002080 -0.000000834 10 1 -0.000000124 -0.000000668 0.000000237 11 1 0.000001611 0.000003673 -0.000000571 12 1 -0.000000532 -0.000000492 -0.000001245 13 1 0.000001417 -0.000000130 -0.000004821 14 1 -0.000013780 -0.000003011 0.000027153 15 1 0.000004585 -0.000006187 0.000003710 16 1 0.000000497 0.000000177 -0.000000982 17 1 0.000001222 -0.000001983 0.000011895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668048 RMS 0.001156398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003136529 RMS 0.000540733 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 39 out of 51 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= -2.52D-06 DEPred=-2.54D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.5499D+00 4.3481D-02 Trust test= 9.90D-01 RLast= 1.45D-02 DXMaxT set to 9.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00962 0.01756 Eigenvalues --- 0.02007 0.02741 0.03270 0.03325 0.06626 Eigenvalues --- 0.06944 0.07132 0.07844 0.11473 0.11776 Eigenvalues --- 0.12888 0.13783 0.14040 0.14437 0.16090 Eigenvalues --- 0.16173 0.16731 0.17108 0.17238 0.18087 Eigenvalues --- 0.19747 0.22173 0.24448 0.31712 0.32787 Eigenvalues --- 0.33601 0.33818 0.33839 0.34105 0.34267 Eigenvalues --- 0.34518 0.34905 0.35087 0.35941 0.36148 Eigenvalues --- 0.38263 0.53765 0.61943 0.635091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.58118781D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01097 -0.01097 Iteration 1 RMS(Cart)= 0.00030053 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83808 0.00000 -0.00000 0.00002 0.00002 2.83809 R2 2.07598 -0.00001 -0.00000 -0.00002 -0.00002 2.07595 R3 2.07580 0.00000 -0.00000 0.00000 0.00000 2.07580 R4 2.06984 -0.00000 -0.00000 -0.00001 -0.00001 2.06983 R5 2.52653 0.00002 0.00001 0.00005 0.00005 2.52658 R6 2.06159 -0.00001 0.00000 -0.00002 -0.00002 2.06157 R7 2.80273 -0.00000 -0.00001 0.00003 0.00002 2.80275 R8 2.06632 0.00000 -0.00000 -0.00001 -0.00001 2.06631 R9 2.52505 0.00000 0.00001 0.00000 0.00001 2.52506 R10 2.06679 -0.00000 -0.00000 -0.00001 -0.00001 2.06678 R11 2.83333 -0.00002 -0.00000 -0.00006 -0.00006 2.83327 R12 2.05877 -0.00000 0.00000 -0.00001 -0.00001 2.05877 R13 2.69939 0.00001 0.00000 0.00002 0.00002 2.69942 R14 2.08671 0.00001 -0.00000 0.00001 0.00001 2.08672 R15 2.08287 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 R16 1.83192 -0.00000 0.00000 0.00000 0.00000 1.83192 A1 1.94047 0.00000 0.00000 0.00004 0.00005 1.94051 A2 1.94174 0.00000 -0.00000 0.00002 0.00002 1.94176 A3 1.94719 -0.00002 -0.00001 -0.00013 -0.00013 1.94705 A4 1.85943 -0.00000 0.00000 -0.00000 -0.00000 1.85943 A5 1.88594 0.00001 0.00000 0.00007 0.00007 1.88601 A6 1.88559 0.00000 0.00000 0.00001 0.00001 1.88559 A7 2.18257 -0.00002 -0.00001 -0.00011 -0.00012 2.18246 A8 2.03027 0.00004 0.00001 0.00027 0.00027 2.03054 A9 2.07029 -0.00002 -0.00000 -0.00015 -0.00016 2.07013 A10 2.18212 -0.00000 0.00000 -0.00021 -0.00020 2.18192 A11 2.07159 0.00013 -0.00001 0.00006 0.00006 2.07164 A12 2.02626 -0.00001 0.00001 0.00014 0.00014 2.02640 A13 2.18185 0.00001 0.00001 -0.00014 -0.00013 2.18172 A14 2.03092 -0.00002 -0.00000 0.00005 0.00005 2.03097 A15 2.06755 0.00012 -0.00000 0.00009 0.00009 2.06764 A16 2.16848 0.00002 0.00000 0.00010 0.00010 2.16859 A17 2.09639 -0.00001 -0.00000 -0.00006 -0.00006 2.09633 A18 2.01806 -0.00001 -0.00000 -0.00004 -0.00005 2.01801 A19 1.89218 -0.00000 -0.00000 -0.00001 -0.00001 1.89217 A20 1.90931 -0.00000 0.00000 -0.00001 -0.00001 1.90930 A21 1.91896 0.00000 0.00000 0.00002 0.00002 1.91898 A22 1.92420 0.00000 -0.00000 0.00001 0.00000 1.92420 A23 1.94745 0.00000 -0.00000 0.00000 -0.00000 1.94745 A24 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A25 1.87698 -0.00000 -0.00000 -0.00000 -0.00000 1.87698 D1 2.11450 0.00000 0.00001 -0.00001 -0.00000 2.11449 D2 -1.03867 0.00000 0.00002 -0.00003 -0.00002 -1.03869 D3 -2.09923 0.00000 0.00001 0.00002 0.00004 -2.09919 D4 1.03079 0.00000 0.00002 0.00000 0.00002 1.03082 D5 0.00785 -0.00000 0.00001 -0.00004 -0.00003 0.00782 D6 3.13787 -0.00000 0.00002 -0.00006 -0.00005 3.13782 D7 -3.10141 -0.00079 -0.00005 0.00010 0.00005 -3.10136 D8 -0.04949 0.00079 -0.00001 0.00001 -0.00001 -0.04950 D9 0.05200 -0.00079 -0.00005 0.00012 0.00006 0.05206 D10 3.10392 0.00079 -0.00002 0.00003 0.00001 3.10392 D11 -1.50797 0.00314 -0.00000 0.00000 0.00000 -1.50796 D12 1.71638 0.00158 -0.00005 -0.00001 -0.00006 1.71632 D13 1.72122 0.00159 -0.00003 0.00009 0.00006 1.72128 D14 -1.33762 0.00003 -0.00008 0.00008 -0.00000 -1.33762 D15 -3.13476 -0.00079 -0.00005 -0.00013 -0.00018 -3.13494 D16 0.03223 -0.00079 -0.00006 0.00006 0.00000 0.03223 D17 -0.07752 0.00079 -0.00000 -0.00011 -0.00011 -0.07763 D18 3.08948 0.00079 -0.00001 0.00008 0.00006 3.08954 D19 2.21704 0.00000 0.00001 0.00026 0.00027 2.21731 D20 -1.96721 0.00000 0.00001 0.00025 0.00026 -1.96695 D21 0.08381 0.00000 0.00001 0.00025 0.00027 0.08408 D22 -0.94892 -0.00000 0.00002 0.00008 0.00010 -0.94883 D23 1.15001 -0.00000 0.00002 0.00007 0.00009 1.15010 D24 -3.08215 -0.00000 0.00002 0.00007 0.00010 -3.08205 D25 2.96823 -0.00000 -0.00001 -0.00012 -0.00013 2.96809 D26 0.87858 0.00000 -0.00001 -0.00010 -0.00011 0.87847 D27 -1.19921 -0.00000 -0.00001 -0.00011 -0.00012 -1.19933 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.170471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0909 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4831 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0935 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3362 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4993 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1042 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1806 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2534 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5656 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5376 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0561 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0361 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0523 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.3257 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6188 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0265 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6932 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.096 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.0109 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3632 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4621 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.2448 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.1144 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6261 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4139 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3957 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9484 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2485 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5808 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2365 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5432 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.1517 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.5114 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.2768 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0601 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.4498 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.7867 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.6977 -DE/DX = -0.0008 ! ! D8 D(1,2,3,13) -2.8358 -DE/DX = 0.0008 ! ! D9 D(14,2,3,4) 2.9794 -DE/DX = -0.0008 ! ! D10 D(14,2,3,13) 177.8413 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -86.4001 -DE/DX = 0.0031 ! ! D12 D(2,3,4,12) 98.3414 -DE/DX = 0.0016 ! ! D13 D(13,3,4,5) 98.6184 -DE/DX = 0.0016 ! ! D14 D(13,3,4,12) -76.6401 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.6087 -DE/DX = -0.0008 ! ! D16 D(3,4,5,11) 1.8467 -DE/DX = -0.0008 ! ! D17 D(12,4,5,6) -4.4414 -DE/DX = 0.0008 ! ! D18 D(12,4,5,11) 177.0141 -DE/DX = 0.0008 ! ! D19 D(4,5,6,7) 127.0269 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.7128 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.8022 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.3694 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.8909 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.5941 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.0668 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.3391 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.7097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02620589 RMS(Int)= 0.01083521 Iteration 2 RMS(Cart)= 0.00043019 RMS(Int)= 0.01083209 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.01083209 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083209 Iteration 1 RMS(Cart)= 0.01315860 RMS(Int)= 0.00547556 Iteration 2 RMS(Cart)= 0.00663338 RMS(Int)= 0.00612146 Iteration 3 RMS(Cart)= 0.00334949 RMS(Int)= 0.00685321 Iteration 4 RMS(Cart)= 0.00169264 RMS(Int)= 0.00729572 Iteration 5 RMS(Cart)= 0.00085569 RMS(Int)= 0.00753441 Iteration 6 RMS(Cart)= 0.00043267 RMS(Int)= 0.00765853 Iteration 7 RMS(Cart)= 0.00021879 RMS(Int)= 0.00772212 Iteration 8 RMS(Cart)= 0.00011064 RMS(Int)= 0.00775449 Iteration 9 RMS(Cart)= 0.00005595 RMS(Int)= 0.00777090 Iteration 10 RMS(Cart)= 0.00002830 RMS(Int)= 0.00777922 Iteration 11 RMS(Cart)= 0.00001431 RMS(Int)= 0.00778343 Iteration 12 RMS(Cart)= 0.00000724 RMS(Int)= 0.00778556 Iteration 13 RMS(Cart)= 0.00000366 RMS(Int)= 0.00778664 Iteration 14 RMS(Cart)= 0.00000185 RMS(Int)= 0.00778718 Iteration 15 RMS(Cart)= 0.00000094 RMS(Int)= 0.00778746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519480 -0.166591 -0.078431 2 6 0 0.582333 0.239825 1.366046 3 6 0 -0.378390 0.016727 2.268932 4 6 0 -0.321074 0.426982 3.693099 5 6 0 0.349596 -0.219159 4.651409 6 6 0 0.420569 0.228866 6.080459 7 8 0 0.027687 -0.861735 6.915355 8 1 0 0.227862 -0.615413 7.831340 9 1 0 1.453971 0.538197 6.316851 10 1 0 -0.226332 1.108494 6.231352 11 1 0 0.911636 -1.121289 4.412033 12 1 0 -0.892752 1.319048 3.964362 13 1 0 -1.296164 -0.484906 1.949990 14 1 0 1.494060 0.745664 1.687326 15 1 0 0.615979 0.704780 -0.740628 16 1 0 1.341624 -0.848018 -0.336468 17 1 0 -0.424668 -0.669466 -0.314283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501878 0.000000 3 C 2.519898 1.337148 0.000000 4 C 3.909386 2.503268 1.483188 0.000000 5 C 4.733181 3.325423 2.502359 1.336283 0.000000 6 C 6.172366 4.717200 3.900139 2.507743 1.499317 7 O 7.045433 5.684707 4.746140 3.487887 2.375286 8 H 7.927860 6.531241 5.630944 4.302669 3.206837 9 H 6.501510 5.035796 4.473827 3.169736 2.137038 10 H 6.480389 5.007966 4.112888 2.629860 2.142564 11 H 4.607548 3.352477 2.748114 2.105607 1.089508 12 H 4.532736 3.176766 2.198884 1.093701 2.093214 13 H 2.740872 2.096420 1.093466 2.195625 3.174399 14 H 2.213575 1.091027 2.091814 2.723857 3.320612 15 H 1.098683 2.157636 3.243399 4.540174 5.477106 16 H 1.098566 2.158351 3.239497 4.541762 5.124305 17 H 1.095411 2.159715 2.673201 4.155965 5.045826 6 7 8 9 10 6 C 0.000000 7 O 1.428572 0.000000 8 H 1.953338 0.969419 0.000000 9 H 1.104303 2.086217 2.264472 0.000000 10 H 1.102268 2.100998 2.395436 1.776504 0.000000 11 H 2.201753 2.667462 3.523510 2.583864 3.094645 12 H 2.718672 3.783039 4.466703 3.413362 2.372275 13 H 4.529616 5.152614 6.077003 5.261127 4.691857 14 H 4.551822 5.662708 6.419088 4.634345 4.872326 15 H 6.840462 7.836717 8.681716 7.109008 7.034272 16 H 6.571528 7.369909 8.246676 6.797122 7.030127 17 H 6.512615 7.246327 8.171897 6.997119 6.785707 11 12 13 14 15 11 H 0.000000 12 H 3.067812 0.000000 13 H 3.367643 2.733987 0.000000 14 H 3.353917 3.348213 3.060824 0.000000 15 H 5.474656 4.979009 3.508714 2.582181 0.000000 16 H 4.775754 5.309026 3.509654 2.580466 1.760991 17 H 4.932333 4.741318 2.433208 3.112965 1.775745 16 17 16 H 0.000000 17 H 1.775433 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2569912 0.8179095 0.8136113 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.9051069990 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.44D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.024763 0.000828 -0.002203 Rot= 0.999982 -0.000332 -0.001420 -0.005756 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) = -309.821688087 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208602 0.000250481 -0.000112100 2 6 0.001260082 -0.002305254 0.000779328 3 6 -0.000197066 0.000498605 0.000516228 4 6 -0.000212851 -0.000283425 -0.000613720 5 6 0.002245117 0.001357869 -0.000525211 6 6 -0.000290169 -0.000132513 -0.000024629 7 8 0.000053461 0.000068343 0.000045669 8 1 -0.000015192 0.000000691 0.000011542 9 1 -0.000007682 -0.000027745 -0.000072946 10 1 0.000046119 -0.000050000 0.000026496 11 1 -0.000341719 -0.000118507 -0.000004178 12 1 -0.001488761 -0.001151877 0.000613237 13 1 -0.000621798 0.001684167 -0.000720773 14 1 -0.000264028 0.000245810 0.000001743 15 1 -0.000016221 -0.000112035 -0.000010583 16 1 -0.000022766 0.000049170 0.000095322 17 1 0.000082077 0.000026221 -0.000005425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305254 RMS 0.000684902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937904 RMS 0.000477292 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 40 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.00962 0.01755 Eigenvalues --- 0.02004 0.02731 0.03270 0.03325 0.06626 Eigenvalues --- 0.06944 0.07132 0.07844 0.11473 0.11776 Eigenvalues --- 0.12880 0.13785 0.14037 0.14435 0.16089 Eigenvalues --- 0.16180 0.16729 0.17108 0.17240 0.18085 Eigenvalues --- 0.19744 0.22172 0.24449 0.31712 0.32787 Eigenvalues --- 0.33601 0.33818 0.33839 0.34106 0.34267 Eigenvalues --- 0.34519 0.34905 0.35087 0.35948 0.36148 Eigenvalues --- 0.38263 0.53765 0.61941 0.635081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52293629D-04 EMin= 2.26602415D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03517071 RMS(Int)= 0.00096448 Iteration 2 RMS(Cart)= 0.00145093 RMS(Int)= 0.00026213 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00026213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026213 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000489 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000520 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83814 -0.00002 0.00000 -0.00041 -0.00041 2.83773 R2 2.07621 -0.00008 0.00000 -0.00019 -0.00019 2.07602 R3 2.07599 -0.00007 0.00000 -0.00013 -0.00013 2.07586 R4 2.07003 -0.00008 0.00000 -0.00020 -0.00020 2.06983 R5 2.52684 -0.00022 0.00000 0.00049 0.00049 2.52733 R6 2.06174 -0.00011 0.00000 -0.00031 -0.00031 2.06143 R7 2.80282 -0.00062 0.00000 -0.00525 -0.00525 2.79757 R8 2.06635 -0.00004 0.00000 0.00015 0.00015 2.06650 R9 2.52521 -0.00007 0.00000 0.00066 0.00066 2.52587 R10 2.06679 -0.00001 0.00000 0.00010 0.00010 2.06689 R11 2.83330 -0.00007 0.00000 -0.00005 -0.00005 2.83325 R12 2.05887 -0.00008 0.00000 -0.00023 -0.00023 2.05864 R13 2.69961 -0.00003 0.00000 -0.00025 -0.00025 2.69936 R14 2.08683 -0.00003 0.00000 -0.00011 -0.00011 2.08672 R15 2.08299 -0.00006 0.00000 -0.00008 -0.00008 2.08290 R16 1.83194 0.00001 0.00000 -0.00002 -0.00002 1.83191 A1 1.94055 0.00013 0.00000 -0.00021 -0.00021 1.94034 A2 1.94168 -0.00016 0.00000 -0.00005 -0.00005 1.94163 A3 1.94699 0.00004 0.00000 0.00078 0.00078 1.94776 A4 1.85944 0.00000 0.00000 -0.00008 -0.00008 1.85936 A5 1.88602 -0.00005 0.00000 -0.00014 -0.00014 1.88588 A6 1.88568 0.00003 0.00000 -0.00034 -0.00034 1.88535 A7 2.18243 0.00000 0.00000 0.00093 0.00092 2.18336 A8 2.03047 0.00012 0.00000 -0.00001 -0.00001 2.03045 A9 2.07023 -0.00012 0.00000 -0.00092 -0.00092 2.06931 A10 2.18273 -0.00053 0.00000 0.00154 0.00064 2.18337 A11 2.07446 -0.00004 0.00000 -0.00155 -0.00245 2.07200 A12 2.02573 0.00057 0.00000 -0.00173 -0.00263 2.02309 A13 2.18249 -0.00048 0.00000 0.00191 0.00105 2.18354 A14 2.03037 0.00049 0.00000 -0.00216 -0.00302 2.02735 A15 2.07015 -0.00001 0.00000 -0.00109 -0.00195 2.06821 A16 2.16857 0.00003 0.00000 -0.00009 -0.00009 2.16849 A17 2.09638 -0.00011 0.00000 -0.00106 -0.00106 2.09532 A18 2.01797 0.00009 0.00000 0.00112 0.00112 2.01910 A19 1.89219 0.00018 0.00000 -0.00001 -0.00001 1.89219 A20 1.90925 -0.00013 0.00000 0.00029 0.00029 1.90954 A21 1.91895 0.00001 0.00000 0.00025 0.00025 1.91919 A22 1.92421 -0.00002 0.00000 -0.00018 -0.00018 1.92403 A23 1.94746 -0.00006 0.00000 -0.00003 -0.00003 1.94743 A24 1.87168 0.00002 0.00000 -0.00031 -0.00031 1.87137 A25 1.87700 0.00002 0.00000 -0.00009 -0.00009 1.87691 D1 2.11449 -0.00008 0.00000 0.00302 0.00302 2.11751 D2 -1.03869 0.00012 0.00000 0.00185 0.00185 -1.03684 D3 -2.09920 -0.00009 0.00000 0.00275 0.00275 -2.09646 D4 1.03080 0.00010 0.00000 0.00158 0.00158 1.03238 D5 0.00782 -0.00014 0.00000 0.00282 0.00282 0.01064 D6 3.13782 0.00006 0.00000 0.00165 0.00165 3.13947 D7 -3.13307 -0.00002 0.00000 0.03581 0.03580 -3.09727 D8 -0.01778 0.00011 0.00000 -0.04672 -0.04672 -0.06449 D9 0.02035 -0.00022 0.00000 0.03700 0.03699 0.05734 D10 3.13564 -0.00009 0.00000 -0.04554 -0.04553 3.09012 D11 -1.38230 0.00194 0.00000 0.00000 0.00000 -1.38230 D12 1.77969 0.00185 0.00000 0.07857 0.07854 1.85823 D13 1.78493 0.00182 0.00000 0.08047 0.08045 1.86538 D14 -1.33626 0.00174 0.00000 0.15904 0.15899 -1.17727 D15 3.11652 -0.00002 0.00000 0.03419 0.03420 -3.13247 D16 0.00051 -0.00021 0.00000 0.03519 0.03520 0.03570 D17 -0.04590 0.00007 0.00000 -0.04603 -0.04603 -0.09193 D18 3.12127 -0.00012 0.00000 -0.04503 -0.04503 3.07624 D19 2.21731 -0.00007 0.00000 0.00421 0.00421 2.22151 D20 -1.96696 -0.00007 0.00000 0.00415 0.00416 -1.96280 D21 0.08408 -0.00011 0.00000 0.00409 0.00409 0.08818 D22 -0.94883 0.00011 0.00000 0.00322 0.00322 -0.94561 D23 1.15009 0.00011 0.00000 0.00317 0.00317 1.15326 D24 -3.08205 0.00007 0.00000 0.00311 0.00311 -3.07895 D25 2.96808 -0.00004 0.00000 0.00125 0.00125 2.96933 D26 0.87850 0.00002 0.00000 0.00100 0.00100 0.87950 D27 -1.19936 0.00005 0.00000 0.00153 0.00153 -1.19783 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.105597 0.001800 NO RMS Displacement 0.034738 0.001200 NO Predicted change in Energy=-2.902349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511356 -0.166816 -0.084927 2 6 0 0.596477 0.216219 1.364566 3 6 0 -0.361407 0.004158 2.273494 4 6 0 -0.299593 0.429137 3.690246 5 6 0 0.373210 -0.206220 4.654738 6 6 0 0.413441 0.235526 6.086909 7 8 0 0.040804 -0.870256 6.910824 8 1 0 0.221309 -0.623103 7.830652 9 1 0 1.434535 0.572332 6.338485 10 1 0 -0.259580 1.095872 6.234368 11 1 0 0.960428 -1.092543 4.417317 12 1 0 -0.930361 1.278832 3.966737 13 1 0 -1.310397 -0.429026 1.945450 14 1 0 1.523565 0.693210 1.685445 15 1 0 0.627182 0.711290 -0.734852 16 1 0 1.312279 -0.866721 -0.359424 17 1 0 -0.447831 -0.639886 -0.321284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501663 0.000000 3 C 2.520535 1.337408 0.000000 4 C 3.907010 2.501412 1.480411 0.000000 5 C 4.741841 3.324685 2.500849 1.336633 0.000000 6 C 6.185711 4.725928 3.898212 2.507967 1.499291 7 O 7.046756 5.678923 4.736159 3.489472 2.375155 8 H 7.934023 6.531116 5.622724 4.303663 3.206758 9 H 6.531372 5.056582 4.480222 3.168734 2.137185 10 H 6.490163 5.022110 4.109834 2.630341 2.142685 11 H 4.618315 3.341347 2.746995 2.105184 1.089387 12 H 4.537007 3.198699 2.194442 1.093754 2.092372 13 H 2.740432 2.095217 1.093546 2.191456 3.197564 14 H 2.213240 1.090860 2.091342 2.722658 3.308925 15 H 1.098585 2.157219 3.244609 4.529902 5.473025 16 H 1.098496 2.158072 3.239122 4.547220 5.143921 17 H 1.095307 2.159996 2.674907 4.154173 5.061913 6 7 8 9 10 6 C 0.000000 7 O 1.428442 0.000000 8 H 1.953151 0.969407 0.000000 9 H 1.104247 2.085933 2.264409 0.000000 10 H 1.102223 2.100828 2.394630 1.776220 0.000000 11 H 2.202385 2.666964 3.523852 2.586016 3.095038 12 H 2.718349 3.772186 4.457975 3.423020 2.371829 13 H 4.534857 5.164819 6.084356 5.275995 4.671654 14 H 4.562316 5.652219 6.418109 4.655461 4.902493 15 H 6.841670 7.829526 8.678317 7.120619 7.035927 16 H 6.601368 7.380593 8.266009 6.851847 7.056954 17 H 6.524804 7.252255 8.179370 7.026044 6.784163 11 12 13 14 15 11 H 0.000000 12 H 3.066191 0.000000 13 H 3.421553 2.673351 0.000000 14 H 3.311972 3.401323 3.059143 0.000000 15 H 5.468977 4.985277 3.498364 2.581020 0.000000 16 H 4.795002 5.324331 3.518871 2.580604 1.760802 17 H 4.964114 4.722439 2.434454 3.112957 1.775490 16 17 16 H 0.000000 17 H 1.775077 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3354429 0.8172917 0.8127260 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.9161792697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.41D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.009626 -0.010431 -0.000354 Rot= 1.000000 0.000399 -0.000306 -0.000477 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) = -309.821961430 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060029 -0.000017065 -0.000034839 2 6 0.001893570 -0.003365781 0.000818214 3 6 -0.001128008 0.006320286 -0.001606722 4 6 -0.004062933 -0.004995356 0.001428260 5 6 0.003182299 0.002142049 -0.000630019 6 6 0.000044500 -0.000027632 -0.000085666 7 8 -0.000010923 -0.000024011 0.000003232 8 1 0.000002060 -0.000001245 0.000000400 9 1 0.000029647 0.000023224 0.000010044 10 1 0.000001793 0.000000058 -0.000013724 11 1 -0.000002720 -0.000000524 0.000012182 12 1 0.000056082 -0.000024348 0.000051442 13 1 0.000082716 -0.000014424 -0.000073882 14 1 -0.000046965 0.000016704 0.000082737 15 1 0.000017063 -0.000017751 0.000021116 16 1 0.000004577 -0.000002333 -0.000012765 17 1 -0.000002729 -0.000011850 0.000029988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320286 RMS 0.001521384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042560 RMS 0.000699128 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 40 out of 51 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= -2.73D-04 DEPred=-2.90D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.5499D+00 6.8120D-01 Trust test= 9.42D-01 RLast= 2.27D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.01041 0.01757 Eigenvalues --- 0.02014 0.02746 0.03267 0.03324 0.06625 Eigenvalues --- 0.06942 0.07132 0.07844 0.11474 0.11776 Eigenvalues --- 0.12887 0.13785 0.14036 0.14425 0.16087 Eigenvalues --- 0.16160 0.16727 0.17095 0.17223 0.18079 Eigenvalues --- 0.19741 0.22173 0.24445 0.31712 0.32785 Eigenvalues --- 0.33599 0.33818 0.33839 0.34090 0.34267 Eigenvalues --- 0.34511 0.34902 0.35088 0.35926 0.36148 Eigenvalues --- 0.38263 0.53765 0.61944 0.635301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31034904D-06 EMin= 2.26592900D-03 Quartic linear search produced a step of -0.02054. Iteration 1 RMS(Cart)= 0.00236480 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83773 0.00001 0.00001 -0.00000 0.00001 2.83774 R2 2.07602 -0.00002 0.00000 -0.00008 -0.00008 2.07595 R3 2.07586 0.00001 0.00000 0.00003 0.00004 2.07589 R4 2.06983 0.00000 0.00000 -0.00001 -0.00000 2.06983 R5 2.52733 0.00014 -0.00001 0.00037 0.00036 2.52769 R6 2.06143 -0.00001 0.00001 -0.00005 -0.00005 2.06138 R7 2.79757 -0.00012 0.00011 -0.00042 -0.00032 2.79726 R8 2.06650 -0.00004 -0.00000 -0.00019 -0.00019 2.06631 R9 2.52587 0.00012 -0.00001 0.00030 0.00028 2.52615 R10 2.06689 -0.00004 -0.00000 -0.00015 -0.00016 2.06674 R11 2.83325 -0.00009 0.00000 -0.00029 -0.00029 2.83296 R12 2.05864 -0.00000 0.00000 -0.00001 -0.00000 2.05864 R13 2.69936 0.00002 0.00001 0.00005 0.00006 2.69942 R14 2.08672 0.00004 0.00000 0.00009 0.00010 2.08682 R15 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 R16 1.83191 0.00000 0.00000 0.00000 0.00000 1.83192 A1 1.94034 -0.00001 0.00000 0.00014 0.00014 1.94048 A2 1.94163 0.00002 0.00000 0.00003 0.00003 1.94166 A3 1.94776 -0.00004 -0.00002 -0.00029 -0.00030 1.94746 A4 1.85936 -0.00001 0.00000 -0.00008 -0.00008 1.85928 A5 1.88588 0.00003 0.00000 0.00027 0.00027 1.88614 A6 1.88535 0.00000 0.00001 -0.00005 -0.00005 1.88530 A7 2.18336 -0.00007 -0.00002 -0.00037 -0.00039 2.18296 A8 2.03045 0.00013 0.00000 0.00084 0.00084 2.03129 A9 2.06931 -0.00006 0.00002 -0.00046 -0.00045 2.06886 A10 2.18337 -0.00010 -0.00001 -0.00090 -0.00090 2.18247 A11 2.07200 0.00015 0.00005 -0.00049 -0.00042 2.07158 A12 2.02309 0.00013 0.00005 0.00142 0.00149 2.02458 A13 2.18354 -0.00006 -0.00002 -0.00070 -0.00071 2.18284 A14 2.02735 0.00008 0.00006 0.00104 0.00112 2.02846 A15 2.06821 0.00015 0.00004 -0.00032 -0.00027 2.06794 A16 2.16849 0.00007 0.00000 0.00039 0.00039 2.16888 A17 2.09532 -0.00002 0.00002 -0.00013 -0.00011 2.09521 A18 2.01910 -0.00005 -0.00002 -0.00028 -0.00030 2.01880 A19 1.89219 -0.00002 0.00000 0.00001 0.00001 1.89220 A20 1.90954 0.00001 -0.00001 -0.00003 -0.00004 1.90951 A21 1.91919 -0.00001 -0.00001 -0.00004 -0.00005 1.91915 A22 1.92403 0.00001 0.00000 0.00003 0.00004 1.92406 A23 1.94743 0.00001 0.00000 0.00008 0.00008 1.94750 A24 1.87137 -0.00000 0.00001 -0.00005 -0.00004 1.87133 A25 1.87691 0.00000 0.00000 0.00004 0.00004 1.87695 D1 2.11751 0.00001 -0.00006 0.00045 0.00039 2.11790 D2 -1.03684 0.00000 -0.00004 0.00049 0.00045 -1.03638 D3 -2.09646 0.00000 -0.00006 0.00046 0.00040 -2.09605 D4 1.03238 -0.00000 -0.00003 0.00050 0.00047 1.03285 D5 0.01064 -0.00000 -0.00006 0.00022 0.00016 0.01079 D6 3.13947 -0.00001 -0.00003 0.00026 0.00022 3.13969 D7 -3.09727 -0.00105 -0.00074 -0.00091 -0.00165 -3.09892 D8 -0.06449 0.00101 0.00096 -0.00056 0.00040 -0.06409 D9 0.05734 -0.00105 -0.00076 -0.00096 -0.00172 0.05562 D10 3.09012 0.00101 0.00094 -0.00061 0.00033 3.09044 D11 -1.38230 0.00404 -0.00000 0.00000 -0.00000 -1.38230 D12 1.85823 0.00202 -0.00161 -0.00015 -0.00176 1.85647 D13 1.86538 0.00203 -0.00165 -0.00024 -0.00190 1.86349 D14 -1.17727 0.00001 -0.00327 -0.00039 -0.00366 -1.18093 D15 -3.13247 -0.00107 -0.00070 -0.00158 -0.00228 -3.13475 D16 0.03570 -0.00105 -0.00072 -0.00070 -0.00142 0.03428 D17 -0.09193 0.00099 0.00095 -0.00136 -0.00042 -0.09235 D18 3.07624 0.00102 0.00092 -0.00048 0.00044 3.07668 D19 2.22151 0.00001 -0.00009 0.00193 0.00184 2.22336 D20 -1.96280 0.00001 -0.00009 0.00195 0.00187 -1.96093 D21 0.08818 0.00001 -0.00008 0.00185 0.00177 0.08995 D22 -0.94561 -0.00001 -0.00007 0.00108 0.00102 -0.94459 D23 1.15326 -0.00000 -0.00007 0.00111 0.00105 1.15431 D24 -3.07895 -0.00001 -0.00006 0.00101 0.00095 -3.07800 D25 2.96933 0.00001 -0.00003 -0.00024 -0.00027 2.96906 D26 0.87950 -0.00000 -0.00002 -0.00022 -0.00025 0.87926 D27 -1.19783 -0.00001 -0.00003 -0.00024 -0.00027 -1.19810 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007685 0.001800 NO RMS Displacement 0.002366 0.001200 NO Predicted change in Energy=-7.783955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512564 -0.167130 -0.083838 2 6 0 0.595822 0.217258 1.365409 3 6 0 -0.363280 0.004932 2.273268 4 6 0 -0.301817 0.429736 3.689915 5 6 0 0.370739 -0.206682 4.654087 6 6 0 0.413875 0.235194 6.085973 7 8 0 0.042210 -0.870303 6.910762 8 1 0 0.224780 -0.623238 7.830207 9 1 0 1.435663 0.571545 6.335552 10 1 0 -0.258386 1.095949 6.234510 11 1 0 0.956361 -1.093935 4.416202 12 1 0 -0.930600 1.280605 3.966990 13 1 0 -1.311016 -0.429705 1.943865 14 1 0 1.521790 0.695431 1.687679 15 1 0 0.628707 0.710319 -0.734523 16 1 0 1.314131 -0.866927 -0.356804 17 1 0 -0.446127 -0.641045 -0.320510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501667 0.000000 3 C 2.520448 1.337598 0.000000 4 C 3.906491 2.500845 1.480244 0.000000 5 C 4.740212 3.323521 2.500373 1.336783 0.000000 6 C 6.183701 4.724102 3.897910 2.508218 1.499136 7 O 7.045574 5.678047 4.736751 3.490317 2.375059 8 H 7.932399 6.529757 5.623165 4.304426 3.206643 9 H 6.527351 5.053036 4.478772 3.168335 2.137060 10 H 6.489318 5.020947 4.110079 2.630721 2.142517 11 H 4.615872 3.340143 2.746111 2.105250 1.089385 12 H 4.537385 3.198264 2.194968 1.093671 2.092273 13 H 2.739701 2.095042 1.093444 2.192216 3.197397 14 H 2.213779 1.090836 2.091217 2.721228 3.307310 15 H 1.098543 2.157291 3.244753 4.529928 5.472162 16 H 1.098516 2.158111 3.239001 4.546268 5.141492 17 H 1.095307 2.159783 2.674292 4.153420 5.059897 6 7 8 9 10 6 C 0.000000 7 O 1.428473 0.000000 8 H 1.953207 0.969408 0.000000 9 H 1.104298 2.086026 2.264451 0.000000 10 H 1.102224 2.100909 2.394849 1.776235 0.000000 11 H 2.202046 2.666180 3.523095 2.586012 3.094745 12 H 2.718563 3.773401 4.459144 3.422288 2.372260 13 H 4.535901 5.166761 6.086473 5.275762 4.673894 14 H 4.558977 5.649892 6.414965 4.650321 4.899297 15 H 6.840399 7.828968 8.677335 7.117331 7.035842 16 H 6.598068 7.378029 8.262761 6.846284 7.054864 17 H 6.523068 7.251368 8.178302 7.022440 6.783854 11 12 13 14 15 11 H 0.000000 12 H 3.066081 0.000000 13 H 3.419744 2.676362 0.000000 14 H 3.311551 3.398809 3.058815 0.000000 15 H 5.467418 4.986070 3.497991 2.581644 0.000000 16 H 4.791776 5.324088 3.517902 2.581472 1.760734 17 H 4.960698 4.723358 2.433123 3.113147 1.775629 16 17 16 H 0.000000 17 H 1.775062 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3172995 0.8176438 0.8129911 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.9302220356 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.41D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000913 0.000377 -0.000034 Rot= 1.000000 -0.000020 -0.000018 -0.000155 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) = -309.821962312 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010071 -0.000013958 -0.000007766 2 6 0.001679710 -0.003390213 0.000964408 3 6 -0.000880702 0.006273854 -0.001845906 4 6 -0.003936758 -0.005038368 0.001681454 5 6 0.003158491 0.002162608 -0.000806140 6 6 0.000000558 -0.000008397 -0.000016418 7 8 -0.000003268 -0.000000110 -0.000000818 8 1 0.000000048 0.000001781 -0.000002078 9 1 0.000004428 0.000007011 0.000001514 10 1 -0.000000068 0.000002828 0.000007094 11 1 0.000001717 -0.000001025 -0.000003984 12 1 -0.000003294 0.000007100 0.000015151 13 1 -0.000004332 -0.000003982 -0.000013117 14 1 -0.000008274 -0.000002581 0.000020803 15 1 0.000001110 -0.000000098 0.000001580 16 1 -0.000000306 0.000002065 -0.000003056 17 1 0.000001011 0.000001483 0.000007276 ------------------------------------------------------------------- Cartesian Forces: Max 0.006273854 RMS 0.001519833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004009922 RMS 0.000691414 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 40 out of 51 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= -8.82D-07 DEPred=-7.78D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.40D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01068 0.01759 Eigenvalues --- 0.01999 0.02745 0.03241 0.03307 0.06627 Eigenvalues --- 0.06944 0.07130 0.07840 0.11477 0.11684 Eigenvalues --- 0.12446 0.13331 0.13814 0.14246 0.15726 Eigenvalues --- 0.16134 0.16600 0.16881 0.17137 0.17949 Eigenvalues --- 0.19469 0.22236 0.24447 0.31708 0.32722 Eigenvalues --- 0.33570 0.33820 0.33842 0.33911 0.34249 Eigenvalues --- 0.34498 0.34875 0.35086 0.35916 0.36335 Eigenvalues --- 0.38265 0.53764 0.62125 0.646191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08566783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08765 -0.08765 Iteration 1 RMS(Cart)= 0.00052001 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83774 0.00001 0.00000 0.00001 0.00001 2.83775 R2 2.07595 -0.00000 -0.00001 0.00000 -0.00000 2.07594 R3 2.07589 -0.00000 0.00000 -0.00000 -0.00000 2.07589 R4 2.06983 -0.00000 -0.00000 -0.00001 -0.00001 2.06982 R5 2.52769 -0.00002 0.00003 -0.00002 0.00002 2.52771 R6 2.06138 -0.00000 -0.00000 -0.00001 -0.00002 2.06137 R7 2.79726 -0.00002 -0.00003 0.00001 -0.00002 2.79724 R8 2.06631 0.00001 -0.00002 0.00002 0.00000 2.06631 R9 2.52615 -0.00003 0.00002 -0.00005 -0.00003 2.52613 R10 2.06674 0.00001 -0.00001 0.00003 0.00001 2.06675 R11 2.83296 -0.00001 -0.00003 -0.00001 -0.00004 2.83292 R12 2.05864 0.00000 -0.00000 0.00001 0.00001 2.05865 R13 2.69942 -0.00000 0.00001 -0.00000 0.00000 2.69943 R14 2.08682 0.00001 0.00001 0.00001 0.00002 2.08684 R15 2.08290 0.00000 0.00000 0.00001 0.00001 2.08291 R16 1.83192 -0.00000 0.00000 -0.00000 -0.00000 1.83191 A1 1.94048 -0.00000 0.00001 0.00001 0.00002 1.94050 A2 1.94166 0.00001 0.00000 0.00005 0.00006 1.94172 A3 1.94746 -0.00001 -0.00003 -0.00008 -0.00011 1.94735 A4 1.85928 -0.00000 -0.00001 -0.00000 -0.00001 1.85927 A5 1.88614 0.00000 0.00002 0.00001 0.00003 1.88618 A6 1.88530 0.00000 -0.00000 0.00002 0.00001 1.88531 A7 2.18296 -0.00002 -0.00003 -0.00006 -0.00009 2.18287 A8 2.03129 0.00003 0.00007 0.00017 0.00024 2.03153 A9 2.06886 -0.00001 -0.00004 -0.00011 -0.00015 2.06871 A10 2.18247 -0.00000 -0.00008 -0.00028 -0.00036 2.18210 A11 2.07158 0.00019 -0.00004 0.00009 0.00005 2.07163 A12 2.02458 -0.00001 0.00013 0.00018 0.00031 2.02490 A13 2.18284 0.00001 -0.00006 -0.00023 -0.00029 2.18255 A14 2.02846 -0.00001 0.00010 0.00019 0.00029 2.02875 A15 2.06794 0.00017 -0.00002 0.00004 0.00001 2.06795 A16 2.16888 0.00000 0.00003 0.00002 0.00005 2.16893 A17 2.09521 -0.00000 -0.00001 -0.00003 -0.00004 2.09517 A18 2.01880 0.00000 -0.00003 0.00001 -0.00001 2.01879 A19 1.89220 -0.00000 0.00000 0.00000 0.00000 1.89220 A20 1.90951 0.00000 -0.00000 -0.00000 -0.00000 1.90950 A21 1.91915 0.00001 -0.00000 0.00006 0.00006 1.91921 A22 1.92406 0.00000 0.00000 0.00002 0.00002 1.92409 A23 1.94750 -0.00000 0.00001 -0.00004 -0.00003 1.94747 A24 1.87133 -0.00000 -0.00000 -0.00004 -0.00005 1.87128 A25 1.87695 -0.00000 0.00000 -0.00002 -0.00001 1.87694 D1 2.11790 -0.00000 0.00003 -0.00010 -0.00006 2.11784 D2 -1.03638 -0.00000 0.00004 -0.00021 -0.00017 -1.03656 D3 -2.09605 0.00000 0.00004 -0.00006 -0.00002 -2.09607 D4 1.03285 -0.00000 0.00004 -0.00018 -0.00014 1.03271 D5 0.01079 0.00000 0.00001 -0.00006 -0.00004 0.01075 D6 3.13969 -0.00000 0.00002 -0.00017 -0.00016 3.13954 D7 -3.09892 -0.00101 -0.00014 0.00001 -0.00013 -3.09905 D8 -0.06409 0.00101 0.00004 -0.00012 -0.00008 -0.06418 D9 0.05562 -0.00101 -0.00015 0.00013 -0.00002 0.05560 D10 3.09044 0.00101 0.00003 0.00000 0.00003 3.09047 D11 -1.38230 0.00401 -0.00000 0.00000 0.00000 -1.38230 D12 1.85647 0.00202 -0.00015 0.00001 -0.00014 1.85633 D13 1.86349 0.00203 -0.00017 0.00013 -0.00004 1.86345 D14 -1.18093 0.00004 -0.00032 0.00014 -0.00018 -1.18111 D15 -3.13475 -0.00101 -0.00020 -0.00011 -0.00031 -3.13506 D16 0.03428 -0.00101 -0.00012 -0.00002 -0.00015 0.03413 D17 -0.09235 0.00101 -0.00004 -0.00011 -0.00015 -0.09250 D18 3.07668 0.00101 0.00004 -0.00002 0.00001 3.07670 D19 2.22336 -0.00000 0.00016 0.00003 0.00019 2.22354 D20 -1.96093 0.00000 0.00016 0.00005 0.00022 -1.96072 D21 0.08995 0.00000 0.00016 0.00003 0.00019 0.09014 D22 -0.94459 -0.00000 0.00009 -0.00006 0.00003 -0.94456 D23 1.15431 -0.00000 0.00009 -0.00003 0.00006 1.15437 D24 -3.07800 -0.00000 0.00008 -0.00005 0.00003 -3.07796 D25 2.96906 -0.00000 -0.00002 0.00009 0.00007 2.96913 D26 0.87926 -0.00000 -0.00002 0.00008 0.00006 0.87932 D27 -1.19810 0.00000 -0.00002 0.00015 0.00012 -1.19798 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-4.383269D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3376 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4802 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3368 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0937 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4991 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1043 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1814 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.249 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5812 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5289 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0681 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0197 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0747 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.3845 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.537 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0461 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6928 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.0001 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.0673 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.2225 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4842 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.2675 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0468 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6686 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4148 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4066 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.959 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2408 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5836 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2192 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5414 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.3469 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.3804 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.0948 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.1779 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.6185 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.8912 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.555 -DE/DX = -0.001 ! ! D8 D(1,2,3,13) -3.6723 -DE/DX = 0.001 ! ! D9 D(14,2,3,4) 3.1867 -DE/DX = -0.001 ! ! D10 D(14,2,3,13) 177.0693 -DE/DX = 0.001 ! ! D11 D(2,3,4,5) -79.2 -DE/DX = 0.004 ! ! D12 D(2,3,4,12) 106.368 -DE/DX = 0.002 ! ! D13 D(13,3,4,5) 106.7699 -DE/DX = 0.002 ! ! D14 D(13,3,4,12) -67.6622 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.6081 -DE/DX = -0.001 ! ! D16 D(3,4,5,11) 1.964 -DE/DX = -0.001 ! ! D17 D(12,4,5,6) -5.2913 -DE/DX = 0.001 ! ! D18 D(12,4,5,11) 176.2809 -DE/DX = 0.001 ! ! D19 D(4,5,6,7) 127.3889 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.3532 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.1535 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.121 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.137 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.3563 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1148 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.3777 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.6462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02558076 RMS(Int)= 0.01083699 Iteration 2 RMS(Cart)= 0.00042540 RMS(Int)= 0.01083394 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.01083394 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083394 Iteration 1 RMS(Cart)= 0.01282765 RMS(Int)= 0.00547929 Iteration 2 RMS(Cart)= 0.00646374 RMS(Int)= 0.00612576 Iteration 3 RMS(Cart)= 0.00326422 RMS(Int)= 0.00685848 Iteration 4 RMS(Cart)= 0.00165021 RMS(Int)= 0.00730188 Iteration 5 RMS(Cart)= 0.00083469 RMS(Int)= 0.00754121 Iteration 6 RMS(Cart)= 0.00042231 RMS(Int)= 0.00766575 Iteration 7 RMS(Cart)= 0.00021369 RMS(Int)= 0.00772960 Iteration 8 RMS(Cart)= 0.00010814 RMS(Int)= 0.00776212 Iteration 9 RMS(Cart)= 0.00005472 RMS(Int)= 0.00777863 Iteration 10 RMS(Cart)= 0.00002769 RMS(Int)= 0.00778700 Iteration 11 RMS(Cart)= 0.00001402 RMS(Int)= 0.00779124 Iteration 12 RMS(Cart)= 0.00000709 RMS(Int)= 0.00779338 Iteration 13 RMS(Cart)= 0.00000359 RMS(Int)= 0.00779447 Iteration 14 RMS(Cart)= 0.00000182 RMS(Int)= 0.00779502 Iteration 15 RMS(Cart)= 0.00000092 RMS(Int)= 0.00779530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533140 -0.177372 -0.063051 2 6 0 0.588169 0.206742 1.387643 3 6 0 -0.407241 0.038918 2.265443 4 6 0 -0.358116 0.429278 3.692476 5 6 0 0.356259 -0.193028 4.635638 6 6 0 0.416534 0.237305 6.070407 7 8 0 0.100083 -0.887304 6.892561 8 1 0 0.294705 -0.642431 7.810124 9 1 0 1.431984 0.605323 6.300715 10 1 0 -0.280438 1.073880 6.241948 11 1 0 0.965544 -1.058197 4.376501 12 1 0 -0.986374 1.275981 3.983222 13 1 0 -1.354080 -0.382434 1.916697 14 1 0 1.523822 0.644648 1.738226 15 1 0 0.707775 0.692540 -0.711002 16 1 0 1.311401 -0.912369 -0.310095 17 1 0 -0.437750 -0.609475 -0.328709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501694 0.000000 3 C 2.520513 1.337736 0.000000 4 C 3.907217 2.501446 1.480276 0.000000 5 C 4.702043 3.280711 2.500910 1.336844 0.000000 6 C 6.148566 4.686007 3.898168 2.508285 1.499127 7 O 7.005147 5.633763 4.746102 3.490542 2.375152 8 H 7.890502 6.485019 5.630315 4.304621 3.206730 9 H 6.474415 5.000917 4.470680 3.168338 2.137062 10 H 6.479241 5.007063 4.110939 2.630847 2.142586 11 H 4.546697 3.267377 2.746774 2.105363 1.089448 12 H 4.559988 3.218616 2.194649 1.093685 2.094349 13 H 2.742819 2.097464 1.093465 2.191851 3.217728 14 H 2.213993 1.090924 2.091380 2.721611 3.234176 15 H 1.098673 2.157456 3.244951 4.538287 5.430870 16 H 1.098609 2.158191 3.239147 4.539590 5.088223 17 H 1.095406 2.159765 2.674130 4.153947 5.044662 6 7 8 9 10 6 C 0.000000 7 O 1.428575 0.000000 8 H 1.953303 0.969413 0.000000 9 H 1.104363 2.086188 2.264643 0.000000 10 H 1.102295 2.101033 2.394930 1.776341 0.000000 11 H 2.202057 2.666230 3.523159 2.586014 3.094854 12 H 2.720908 3.784765 4.468405 3.415993 2.375086 13 H 4.557681 5.208523 6.125240 5.287479 4.688428 14 H 4.489967 5.562470 6.327341 4.563583 4.870637 15 H 6.802908 7.789696 8.634949 7.049557 7.033171 16 H 6.544719 7.303846 8.188070 6.783859 7.029112 17 H 6.511184 7.246599 8.171791 6.994348 6.784686 11 12 13 14 15 11 H 0.000000 12 H 3.068068 0.000000 13 H 3.447891 2.675084 0.000000 14 H 3.189334 3.426320 3.060893 0.000000 15 H 5.386484 5.024568 3.508791 2.582042 0.000000 16 H 4.701603 5.338653 3.513435 2.581675 1.760916 17 H 4.930476 4.738004 2.435787 3.113327 1.775842 16 17 16 H 0.000000 17 H 1.775280 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.7716059 0.8279071 0.8192979 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.2204990106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.34D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.023697 0.001046 -0.002624 Rot= 0.999984 -0.000332 -0.001420 -0.005511 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) = -309.822812517 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178664 0.000251769 -0.000090686 2 6 0.001378842 -0.003073168 0.000901845 3 6 -0.000417549 0.001953565 0.000351668 4 6 -0.001136119 -0.001424220 -0.000485549 5 6 0.002777339 0.001927605 -0.000595470 6 6 -0.000275405 -0.000158752 -0.000060069 7 8 0.000051031 0.000069101 0.000051821 8 1 -0.000014059 -0.000000128 0.000017368 9 1 -0.000003607 -0.000023805 -0.000065268 10 1 0.000049826 -0.000049035 0.000020527 11 1 -0.000354958 -0.000165817 0.000001354 12 1 -0.001293683 -0.001242652 0.000608987 13 1 -0.000380283 0.001670258 -0.000714822 14 1 -0.000250325 0.000302896 -0.000014528 15 1 -0.000020422 -0.000104302 -0.000016662 16 1 -0.000019841 0.000045375 0.000090906 17 1 0.000087877 0.000021307 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073168 RMS 0.000876866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671886 RMS 0.000569645 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 41 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01069 0.01758 Eigenvalues --- 0.01995 0.02732 0.03242 0.03307 0.06627 Eigenvalues --- 0.06944 0.07130 0.07839 0.11478 0.11685 Eigenvalues --- 0.12456 0.13331 0.13818 0.14247 0.15730 Eigenvalues --- 0.16139 0.16596 0.16880 0.17138 0.17946 Eigenvalues --- 0.19466 0.22235 0.24447 0.31707 0.32721 Eigenvalues --- 0.33570 0.33820 0.33842 0.33912 0.34249 Eigenvalues --- 0.34500 0.34876 0.35086 0.35921 0.36335 Eigenvalues --- 0.38265 0.53764 0.62124 0.646181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.50296697D-04 EMin= 2.26233070D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02810237 RMS(Int)= 0.00067712 Iteration 2 RMS(Cart)= 0.00105005 RMS(Int)= 0.00019074 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00019074 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83779 -0.00003 0.00000 -0.00052 -0.00052 2.83727 R2 2.07619 -0.00008 0.00000 -0.00031 -0.00031 2.07588 R3 2.07607 -0.00006 0.00000 -0.00002 -0.00002 2.07605 R4 2.07002 -0.00009 0.00000 -0.00017 -0.00017 2.06985 R5 2.52796 -0.00015 0.00000 0.00128 0.00128 2.52924 R6 2.06155 -0.00010 0.00000 -0.00032 -0.00032 2.06123 R7 2.79732 -0.00078 0.00000 -0.00591 -0.00591 2.79141 R8 2.06635 -0.00009 0.00000 -0.00044 -0.00044 2.06591 R9 2.52627 0.00000 0.00000 0.00148 0.00148 2.52775 R10 2.06676 -0.00006 0.00000 -0.00046 -0.00046 2.06630 R11 2.83294 -0.00009 0.00000 -0.00064 -0.00064 2.83230 R12 2.05876 -0.00007 0.00000 -0.00025 -0.00025 2.05851 R13 2.69961 -0.00002 0.00000 -0.00010 -0.00010 2.69952 R14 2.08694 -0.00002 0.00000 0.00001 0.00001 2.08696 R15 2.08304 -0.00007 0.00000 -0.00015 -0.00015 2.08289 R16 1.83193 0.00001 0.00000 0.00000 0.00000 1.83193 A1 1.94054 0.00013 0.00000 0.00019 0.00019 1.94073 A2 1.94164 -0.00015 0.00000 -0.00036 -0.00036 1.94128 A3 1.94729 0.00004 0.00000 0.00058 0.00058 1.94787 A4 1.85929 0.00000 0.00000 -0.00024 -0.00024 1.85904 A5 1.88619 -0.00005 0.00000 0.00031 0.00031 1.88650 A6 1.88540 0.00002 0.00000 -0.00053 -0.00053 1.88486 A7 2.18284 0.00002 0.00000 0.00056 0.00056 2.18340 A8 2.03147 0.00010 0.00000 0.00059 0.00059 2.03207 A9 2.06881 -0.00012 0.00000 -0.00115 -0.00115 2.06766 A10 2.18316 -0.00055 0.00000 0.00034 -0.00031 2.18286 A11 2.07531 -0.00005 0.00000 -0.00286 -0.00350 2.07181 A12 2.02397 0.00062 0.00000 0.00011 -0.00054 2.02343 A13 2.18354 -0.00051 0.00000 0.00079 0.00015 2.18369 A14 2.02792 0.00053 0.00000 -0.00092 -0.00155 2.02637 A15 2.07122 -0.00001 0.00000 -0.00183 -0.00247 2.06875 A16 2.16891 0.00003 0.00000 0.00054 0.00054 2.16946 A17 2.09522 -0.00011 0.00000 -0.00110 -0.00110 2.09412 A18 2.01875 0.00008 0.00000 0.00055 0.00055 2.01930 A19 1.89222 0.00019 0.00000 0.00023 0.00023 1.89245 A20 1.90945 -0.00013 0.00000 0.00012 0.00012 1.90957 A21 1.91918 0.00000 0.00000 -0.00019 -0.00019 1.91899 A22 1.92410 -0.00003 0.00000 -0.00028 -0.00028 1.92381 A23 1.94747 -0.00006 0.00000 0.00030 0.00030 1.94777 A24 1.87132 0.00002 0.00000 -0.00018 -0.00018 1.87114 A25 1.87696 0.00002 0.00000 0.00005 0.00005 1.87701 D1 2.11784 -0.00008 0.00000 0.00298 0.00298 2.12082 D2 -1.03656 0.00012 0.00000 0.00401 0.00401 -1.03254 D3 -2.09608 -0.00009 0.00000 0.00257 0.00257 -2.09351 D4 1.03270 0.00011 0.00000 0.00361 0.00361 1.03631 D5 0.01075 -0.00014 0.00000 0.00205 0.00205 0.01280 D6 3.13954 0.00006 0.00000 0.00308 0.00308 -3.14057 D7 -3.13076 -0.00026 0.00000 0.02895 0.02890 -3.10186 D8 -0.03247 0.00030 0.00000 -0.04080 -0.04075 -0.07322 D9 0.02389 -0.00047 0.00000 0.02788 0.02784 0.05173 D10 3.12218 0.00009 0.00000 -0.04186 -0.04182 3.08036 D11 -1.25664 0.00267 0.00000 0.00000 0.00000 -1.25664 D12 1.91975 0.00218 0.00000 0.06753 0.06751 1.98726 D13 1.92712 0.00214 0.00000 0.06797 0.06800 1.99511 D14 -1.17968 0.00165 0.00000 0.13550 0.13551 -1.04418 D15 3.11640 -0.00025 0.00000 0.02737 0.02734 -3.13944 D16 0.00241 -0.00045 0.00000 0.02775 0.02773 0.03014 D17 -0.06077 0.00027 0.00000 -0.04167 -0.04165 -0.10242 D18 3.10842 0.00007 0.00000 -0.04129 -0.04127 3.06715 D19 2.22354 -0.00007 0.00000 0.00560 0.00560 2.22915 D20 -1.96072 -0.00007 0.00000 0.00547 0.00547 -1.95526 D21 0.09013 -0.00012 0.00000 0.00521 0.00521 0.09534 D22 -0.94456 0.00012 0.00000 0.00521 0.00521 -0.93934 D23 1.15436 0.00012 0.00000 0.00508 0.00508 1.15944 D24 -3.07797 0.00007 0.00000 0.00482 0.00482 -3.07315 D25 2.96912 -0.00004 0.00000 0.00012 0.00012 2.96925 D26 0.87935 0.00002 0.00000 0.00001 0.00001 0.87936 D27 -1.19801 0.00005 0.00000 0.00023 0.00023 -1.19778 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.095063 0.001800 NO RMS Displacement 0.027821 0.001200 NO Predicted change in Energy=-2.338760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528009 -0.178427 -0.067091 2 6 0 0.598064 0.187088 1.387473 3 6 0 -0.396240 0.029258 2.269406 4 6 0 -0.343232 0.432811 3.689373 5 6 0 0.372797 -0.181446 4.637656 6 6 0 0.411079 0.242457 6.074739 7 8 0 0.113874 -0.893273 6.888661 8 1 0 0.295017 -0.648649 7.809047 9 1 0 1.415795 0.632474 6.315705 10 1 0 -0.306170 1.062016 6.244317 11 1 0 0.999935 -1.033981 4.379801 12 1 0 -1.018396 1.240302 3.985550 13 1 0 -1.363715 -0.332129 1.910866 14 1 0 1.543457 0.602610 1.738643 15 1 0 0.720026 0.694536 -0.705671 16 1 0 1.288312 -0.927997 -0.325933 17 1 0 -0.453195 -0.585647 -0.333797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501421 0.000000 3 C 2.521228 1.338416 0.000000 4 C 3.904317 2.499032 1.477149 0.000000 5 C 4.707308 3.278758 2.498884 1.337629 0.000000 6 C 6.157345 4.691321 3.895866 2.509022 1.498788 7 O 7.004641 5.627138 4.738016 3.493263 2.375028 8 H 7.893601 6.482816 5.623612 4.306812 3.206563 9 H 6.495060 5.015428 4.474357 3.167280 2.136857 10 H 6.486018 5.017178 4.107873 2.631542 2.142090 11 H 4.552970 3.256768 2.744732 2.105296 1.089316 12 H 4.563778 3.236080 2.190630 1.093440 2.093330 13 H 2.741270 2.095734 1.093233 2.188517 3.236289 14 H 2.214008 1.090756 2.091140 2.719149 3.223269 15 H 1.098508 2.157227 3.246495 4.529396 5.425777 16 H 1.098597 2.157688 3.238802 4.542732 5.102227 17 H 1.095318 2.159869 2.675448 4.151535 5.055788 6 7 8 9 10 6 C 0.000000 7 O 1.428524 0.000000 8 H 1.953295 0.969414 0.000000 9 H 1.104370 2.085948 2.264396 0.000000 10 H 1.102216 2.101136 2.395032 1.776166 0.000000 11 H 2.202013 2.664447 3.522089 2.587998 3.094436 12 H 2.720993 3.776537 4.462322 3.424086 2.375095 13 H 4.562661 5.222699 6.135153 5.297050 4.673418 14 H 4.495967 5.550140 6.322503 4.578939 4.892164 15 H 6.802483 7.782187 8.630480 7.056037 7.034945 16 H 6.565676 7.309642 8.200156 6.823684 7.047745 17 H 6.519360 7.251214 8.177389 7.013759 6.782919 11 12 13 14 15 11 H 0.000000 12 H 3.066180 0.000000 13 H 3.489280 2.626043 0.000000 14 H 3.154293 3.466747 3.058602 0.000000 15 H 5.378490 5.032647 3.498898 2.580923 0.000000 16 H 4.715753 5.348955 3.520167 2.582699 1.760615 17 H 4.952838 4.723379 2.435535 3.113452 1.775839 16 17 16 H 0.000000 17 H 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8098631 0.8279040 0.8188628 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.2522889420 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.32D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.005951 -0.008902 -0.000257 Rot= 1.000000 0.000386 -0.000339 -0.000558 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) = -309.823036265 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011298 -0.000099954 0.000014965 2 6 0.001473451 -0.003797643 0.001151527 3 6 -0.000537027 0.007139854 -0.002046335 4 6 -0.004191681 -0.005945250 0.001881547 5 6 0.003287951 0.002606957 -0.001038441 6 6 0.000001013 -0.000006454 -0.000036716 7 8 -0.000015403 0.000020638 -0.000010106 8 1 -0.000000681 0.000013207 -0.000009910 9 1 -0.000004308 0.000021120 0.000010203 10 1 -0.000004504 0.000011988 0.000061117 11 1 -0.000003015 -0.000044683 -0.000020223 12 1 0.000006948 0.000046349 0.000109271 13 1 -0.000019214 -0.000027875 -0.000080131 14 1 -0.000001667 0.000008979 0.000021815 15 1 -0.000007077 0.000022962 -0.000007292 16 1 -0.000005267 0.000008719 -0.000016040 17 1 0.000009184 0.000021086 0.000014747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007139854 RMS 0.001706722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387089 RMS 0.000758384 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 41 out of 51 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= -2.24D-04 DEPred=-2.34D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.5499D+00 5.8332D-01 Trust test= 9.57D-01 RLast= 1.94D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00233 0.00290 0.01136 0.01758 Eigenvalues --- 0.02005 0.02746 0.03233 0.03307 0.06626 Eigenvalues --- 0.06942 0.07132 0.07839 0.11477 0.11675 Eigenvalues --- 0.12407 0.13330 0.13810 0.14244 0.15708 Eigenvalues --- 0.16135 0.16592 0.16873 0.17141 0.17949 Eigenvalues --- 0.19469 0.22231 0.24449 0.31709 0.32721 Eigenvalues --- 0.33569 0.33820 0.33839 0.33904 0.34248 Eigenvalues --- 0.34493 0.34875 0.35088 0.35907 0.36344 Eigenvalues --- 0.38265 0.53764 0.62131 0.645951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18131428D-06 EMin= 2.26255982D-03 Quartic linear search produced a step of -0.01462. Iteration 1 RMS(Cart)= 0.00212659 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83727 0.00000 0.00001 -0.00004 -0.00003 2.83724 R2 2.07588 0.00002 0.00000 0.00006 0.00006 2.07594 R3 2.07605 -0.00001 0.00000 -0.00000 -0.00000 2.07604 R4 2.06985 -0.00002 0.00000 -0.00006 -0.00006 2.06979 R5 2.52924 -0.00013 -0.00002 -0.00008 -0.00010 2.52914 R6 2.06123 0.00001 0.00000 -0.00000 0.00000 2.06123 R7 2.79141 -0.00002 0.00009 -0.00002 0.00006 2.79147 R8 2.06591 0.00005 0.00001 0.00005 0.00005 2.06596 R9 2.52775 -0.00020 -0.00002 -0.00021 -0.00023 2.52752 R10 2.06630 0.00006 0.00001 0.00008 0.00009 2.06639 R11 2.83230 0.00003 0.00001 0.00005 0.00006 2.83236 R12 2.05851 0.00004 0.00000 0.00011 0.00011 2.05862 R13 2.69952 -0.00003 0.00000 -0.00004 -0.00004 2.69948 R14 2.08696 0.00001 -0.00000 0.00002 0.00002 2.08698 R15 2.08289 0.00002 0.00000 0.00006 0.00006 2.08295 R16 1.83193 -0.00001 -0.00000 -0.00001 -0.00001 1.83192 A1 1.94073 -0.00001 -0.00000 0.00006 0.00006 1.94079 A2 1.94128 0.00004 0.00001 0.00023 0.00023 1.94151 A3 1.94787 -0.00002 -0.00001 -0.00025 -0.00026 1.94761 A4 1.85904 -0.00000 0.00000 -0.00001 -0.00001 1.85903 A5 1.88650 0.00000 -0.00000 -0.00006 -0.00006 1.88644 A6 1.88486 0.00000 0.00001 0.00004 0.00005 1.88491 A7 2.18340 -0.00003 -0.00001 -0.00014 -0.00015 2.18326 A8 2.03207 0.00004 -0.00001 0.00034 0.00033 2.03240 A9 2.06766 -0.00001 0.00002 -0.00021 -0.00019 2.06747 A10 2.18286 -0.00010 0.00000 -0.00115 -0.00114 2.18172 A11 2.07181 0.00021 0.00005 -0.00014 -0.00008 2.07173 A12 2.02343 0.00010 0.00001 0.00131 0.00133 2.02476 A13 2.18369 -0.00009 -0.00000 -0.00099 -0.00099 2.18271 A14 2.02637 0.00012 0.00002 0.00148 0.00152 2.02789 A15 2.06875 0.00015 0.00004 -0.00044 -0.00040 2.06835 A16 2.16946 -0.00006 -0.00001 -0.00011 -0.00012 2.16933 A17 2.09412 0.00001 0.00002 0.00004 0.00006 2.09418 A18 2.01930 0.00004 -0.00001 0.00008 0.00008 2.01937 A19 1.89245 -0.00001 -0.00000 0.00008 0.00008 1.89252 A20 1.90957 0.00001 -0.00000 -0.00003 -0.00003 1.90954 A21 1.91899 0.00006 0.00000 0.00043 0.00044 1.91942 A22 1.92381 0.00001 0.00000 0.00008 0.00008 1.92389 A23 1.94777 -0.00004 -0.00000 -0.00034 -0.00034 1.94743 A24 1.87114 -0.00002 0.00000 -0.00022 -0.00022 1.87093 A25 1.87701 -0.00003 -0.00000 -0.00012 -0.00012 1.87689 D1 2.12082 -0.00001 -0.00004 -0.00035 -0.00039 2.12043 D2 -1.03254 -0.00002 -0.00006 -0.00064 -0.00070 -1.03324 D3 -2.09351 0.00000 -0.00004 -0.00018 -0.00022 -2.09373 D4 1.03631 -0.00001 -0.00005 -0.00047 -0.00052 1.03579 D5 0.01280 0.00002 -0.00003 -0.00015 -0.00018 0.01262 D6 -3.14057 0.00001 -0.00005 -0.00044 -0.00048 -3.14105 D7 -3.10186 -0.00113 -0.00042 -0.00104 -0.00146 -3.10331 D8 -0.07322 0.00109 0.00060 -0.00081 -0.00021 -0.07343 D9 0.05173 -0.00112 -0.00041 -0.00074 -0.00115 0.05058 D10 3.08036 0.00110 0.00061 -0.00051 0.00010 3.08046 D11 -1.25664 0.00439 -0.00000 0.00000 0.00000 -1.25664 D12 1.98726 0.00220 -0.00099 -0.00058 -0.00157 1.98569 D13 1.99511 0.00222 -0.00099 -0.00014 -0.00114 1.99397 D14 -1.04418 0.00003 -0.00198 -0.00073 -0.00271 -1.04688 D15 -3.13944 -0.00113 -0.00040 -0.00101 -0.00141 -3.14085 D16 0.03014 -0.00114 -0.00041 -0.00142 -0.00183 0.02831 D17 -0.10242 0.00110 0.00061 -0.00032 0.00029 -0.10213 D18 3.06715 0.00110 0.00060 -0.00073 -0.00012 3.06703 D19 2.22915 -0.00001 -0.00008 -0.00016 -0.00024 2.22890 D20 -1.95526 -0.00000 -0.00008 -0.00004 -0.00012 -1.95538 D21 0.09534 0.00001 -0.00008 -0.00007 -0.00014 0.09520 D22 -0.93934 -0.00001 -0.00008 0.00023 0.00015 -0.93919 D23 1.15944 0.00000 -0.00007 0.00035 0.00028 1.15972 D24 -3.07315 0.00001 -0.00007 0.00032 0.00025 -3.07289 D25 2.96925 -0.00001 -0.00000 0.00040 0.00040 2.96965 D26 0.87936 -0.00002 -0.00000 0.00034 0.00034 0.87970 D27 -1.19778 0.00003 -0.00000 0.00078 0.00078 -1.19700 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005530 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-6.458043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529077 -0.178698 -0.065890 2 6 0 0.597143 0.188000 1.388454 3 6 0 -0.397978 0.029559 2.269277 4 6 0 -0.344966 0.433171 3.689261 5 6 0 0.371450 -0.181853 4.636583 6 6 0 0.411907 0.242187 6.073598 7 8 0 0.114033 -0.892946 6.888069 8 1 0 0.296231 -0.648165 7.808201 9 1 0 1.417412 0.630951 6.313343 10 1 0 -0.303980 1.062737 6.244352 11 1 0 0.997009 -1.035430 4.378084 12 1 0 -1.018510 1.241637 3.986648 13 1 0 -1.364623 -0.333115 1.909713 14 1 0 1.541616 0.604696 1.740713 15 1 0 0.720313 0.694085 -0.705005 16 1 0 1.290628 -0.927374 -0.323643 17 1 0 -0.451345 -0.587436 -0.333012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501404 0.000000 3 C 2.521072 1.338364 0.000000 4 C 3.903780 2.498278 1.477183 0.000000 5 C 4.705115 3.276900 2.498170 1.337507 0.000000 6 C 6.155013 4.689118 3.895380 2.508863 1.498819 7 O 7.002853 5.625620 4.737764 3.493084 2.375101 8 H 7.891509 6.480962 5.623248 4.306516 3.206597 9 H 6.491478 5.012343 4.473454 3.167160 2.136870 10 H 6.484928 5.015668 4.108225 2.631828 2.142459 11 H 4.549928 3.254929 2.743584 2.105270 1.089376 12 H 4.564585 3.235907 2.191702 1.093488 2.093019 13 H 2.740977 2.095662 1.093261 2.189449 3.236147 14 H 2.214216 1.090758 2.090978 2.717620 3.220872 15 H 1.098541 2.157282 3.246310 4.529070 5.424163 16 H 1.098595 2.157836 3.238880 4.541988 5.099464 17 H 1.095285 2.159646 2.674965 4.151100 5.053549 6 7 8 9 10 6 C 0.000000 7 O 1.428502 0.000000 8 H 1.953191 0.969410 0.000000 9 H 1.104380 2.085994 2.264461 0.000000 10 H 1.102250 2.100906 2.394382 1.776060 0.000000 11 H 2.202139 2.664578 3.522324 2.588203 3.094808 12 H 2.720360 3.775890 4.461408 3.423473 2.374823 13 H 4.563438 5.223396 6.135947 5.297273 4.675731 14 H 4.492388 5.547631 6.319419 4.574393 4.888639 15 H 6.800646 7.780811 8.628798 7.053166 7.034106 16 H 6.562371 7.307143 8.197174 6.818654 7.045699 17 H 6.517524 7.249620 8.175689 7.010760 6.782809 11 12 13 14 15 11 H 0.000000 12 H 3.066035 0.000000 13 H 3.487607 2.629315 0.000000 14 H 3.153147 3.464703 3.058477 0.000000 15 H 5.376391 5.033382 3.498407 2.581485 0.000000 16 H 4.712125 5.349330 3.520139 2.582982 1.760632 17 H 4.949025 4.725108 2.434865 3.113424 1.775799 16 17 16 H 0.000000 17 H 1.774857 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.7951297 0.8283832 0.8192916 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.2779686551 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.32D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000711 0.000262 -0.000187 Rot= 1.000000 -0.000009 -0.000005 -0.000065 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) = -309.823036955 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013535 -0.000036753 -0.000014871 2 6 0.001511753 -0.003820456 0.001092749 3 6 -0.000573843 0.007149036 -0.002024351 4 6 -0.004233196 -0.005869229 0.001838285 5 6 0.003320164 0.002525897 -0.000879906 6 6 -0.000011455 0.000000626 0.000001961 7 8 0.000003539 0.000000926 -0.000002794 8 1 -0.000001029 0.000000624 -0.000001263 9 1 0.000002618 0.000005002 0.000006785 10 1 0.000002531 0.000005139 -0.000003319 11 1 -0.000002750 0.000009131 -0.000002873 12 1 -0.000007536 0.000012738 0.000005583 13 1 -0.000016320 -0.000004138 -0.000007715 14 1 0.000006335 -0.000003043 -0.000006143 15 1 -0.000004594 0.000008128 0.000000912 16 1 -0.000004716 0.000009473 0.000002825 17 1 -0.000005036 0.000006899 -0.000005864 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149036 RMS 0.001700862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004370458 RMS 0.000753523 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 41 out of 51 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= -6.90D-07 DEPred=-6.46D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.45D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01148 0.01757 Eigenvalues --- 0.01997 0.02743 0.03301 0.03313 0.06623 Eigenvalues --- 0.06888 0.07133 0.07836 0.11482 0.11673 Eigenvalues --- 0.12085 0.13346 0.13753 0.14393 0.15460 Eigenvalues --- 0.16148 0.16408 0.16825 0.17125 0.17953 Eigenvalues --- 0.19438 0.21930 0.24418 0.31686 0.32706 Eigenvalues --- 0.33571 0.33759 0.33825 0.33895 0.34297 Eigenvalues --- 0.34461 0.34869 0.35141 0.35882 0.36098 Eigenvalues --- 0.38265 0.53764 0.62107 0.633981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.06007285D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01997 -0.01997 Iteration 1 RMS(Cart)= 0.00018600 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83724 0.00002 -0.00000 0.00006 0.00006 2.83731 R2 2.07594 0.00001 0.00000 0.00002 0.00002 2.07596 R3 2.07604 -0.00001 -0.00000 -0.00003 -0.00003 2.07601 R4 2.06979 0.00000 -0.00000 0.00001 0.00001 2.06980 R5 2.52914 -0.00003 -0.00000 -0.00004 -0.00004 2.52910 R6 2.06123 0.00000 0.00000 0.00000 0.00000 2.06124 R7 2.79147 -0.00001 0.00000 -0.00001 -0.00001 2.79146 R8 2.06596 0.00002 0.00000 0.00004 0.00004 2.06601 R9 2.52752 -0.00002 -0.00000 -0.00001 -0.00002 2.52750 R10 2.06639 0.00002 0.00000 0.00003 0.00004 2.06643 R11 2.83236 0.00000 0.00000 0.00001 0.00001 2.83237 R12 2.05862 -0.00001 0.00000 -0.00003 -0.00002 2.05860 R13 2.69948 -0.00000 -0.00000 -0.00001 -0.00001 2.69947 R14 2.08698 0.00001 0.00000 0.00002 0.00002 2.08699 R15 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R16 1.83192 -0.00000 -0.00000 -0.00000 -0.00000 1.83192 A1 1.94079 -0.00001 0.00000 -0.00009 -0.00009 1.94071 A2 1.94151 0.00000 0.00000 0.00004 0.00004 1.94155 A3 1.94761 0.00001 -0.00001 0.00004 0.00003 1.94765 A4 1.85903 0.00000 -0.00000 0.00002 0.00002 1.85905 A5 1.88644 -0.00000 -0.00000 -0.00007 -0.00007 1.88636 A6 1.88491 0.00000 0.00000 0.00007 0.00007 1.88498 A7 2.18326 -0.00000 -0.00000 -0.00001 -0.00001 2.18324 A8 2.03240 -0.00001 0.00001 -0.00005 -0.00004 2.03236 A9 2.06747 0.00001 -0.00000 0.00006 0.00006 2.06752 A10 2.18172 0.00003 -0.00002 -0.00015 -0.00017 2.18155 A11 2.07173 0.00021 -0.00000 0.00005 0.00005 2.07178 A12 2.02476 -0.00004 0.00003 0.00008 0.00011 2.02486 A13 2.18271 0.00003 -0.00002 -0.00013 -0.00015 2.18256 A14 2.02789 -0.00004 0.00003 0.00008 0.00011 2.02799 A15 2.06835 0.00019 -0.00001 0.00005 0.00004 2.06840 A16 2.16933 -0.00002 -0.00000 -0.00009 -0.00010 2.16924 A17 2.09418 0.00001 0.00000 0.00001 0.00001 2.09419 A18 2.01937 0.00002 0.00000 0.00009 0.00009 2.01946 A19 1.89252 -0.00000 0.00000 -0.00001 -0.00000 1.89252 A20 1.90954 0.00001 -0.00000 0.00007 0.00006 1.90961 A21 1.91942 -0.00000 0.00001 -0.00004 -0.00004 1.91939 A22 1.92389 -0.00000 0.00000 -0.00001 -0.00001 1.92388 A23 1.94743 0.00001 -0.00001 0.00004 0.00004 1.94747 A24 1.87093 -0.00000 -0.00000 -0.00004 -0.00005 1.87088 A25 1.87689 -0.00000 -0.00000 -0.00000 -0.00000 1.87688 D1 2.12043 -0.00000 -0.00001 -0.00004 -0.00005 2.12038 D2 -1.03324 -0.00000 -0.00001 -0.00011 -0.00012 -1.03337 D3 -2.09373 -0.00000 -0.00000 -0.00005 -0.00005 -2.09378 D4 1.03579 -0.00000 -0.00001 -0.00012 -0.00013 1.03566 D5 0.01262 0.00001 -0.00000 0.00009 0.00009 0.01271 D6 -3.14105 0.00001 -0.00001 0.00002 0.00001 -3.14104 D7 -3.10331 -0.00110 -0.00003 0.00007 0.00004 -3.10328 D8 -0.07343 0.00110 -0.00000 -0.00006 -0.00007 -0.07350 D9 0.05058 -0.00109 -0.00002 0.00014 0.00012 0.05070 D10 3.08046 0.00110 0.00000 0.00002 0.00002 3.08048 D11 -1.25664 0.00437 0.00000 0.00000 0.00000 -1.25664 D12 1.98569 0.00220 -0.00003 -0.00001 -0.00004 1.98565 D13 1.99397 0.00221 -0.00002 0.00013 0.00010 1.99408 D14 -1.04688 0.00005 -0.00005 0.00011 0.00006 -1.04683 D15 -3.14085 -0.00110 -0.00003 0.00001 -0.00002 -3.14087 D16 0.02831 -0.00110 -0.00004 0.00005 0.00002 0.02833 D17 -0.10213 0.00110 0.00001 0.00003 0.00003 -0.10210 D18 3.06703 0.00110 -0.00000 0.00007 0.00007 3.06710 D19 2.22890 0.00000 -0.00000 -0.00016 -0.00016 2.22874 D20 -1.95538 0.00000 -0.00000 -0.00014 -0.00014 -1.95552 D21 0.09520 -0.00000 -0.00000 -0.00018 -0.00018 0.09501 D22 -0.93919 -0.00000 0.00000 -0.00020 -0.00020 -0.93939 D23 1.15972 -0.00000 0.00001 -0.00019 -0.00018 1.15954 D24 -3.07289 -0.00000 0.00001 -0.00023 -0.00022 -3.07311 D25 2.96965 0.00000 0.00001 0.00019 0.00020 2.96984 D26 0.87970 -0.00000 0.00001 0.00012 0.00013 0.87983 D27 -1.19700 0.00000 0.00002 0.00016 0.00017 -1.19683 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-2.643282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5014 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3384 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4772 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0933 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3375 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0935 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4988 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1044 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.1993 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2406 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5901 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5147 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0849 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9973 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0915 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.448 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.4571 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0031 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.7011 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.0099 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.0598 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.1893 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.5078 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.2936 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9875 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7016 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4335 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4086 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9748 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.231 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5796 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1962 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5378 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.4915 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.2005 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.9618 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.3461 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.7232 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.9689 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.8068 -DE/DX = -0.0011 ! ! D8 D(1,2,3,13) -4.2073 -DE/DX = 0.0011 ! ! D9 D(14,2,3,4) 2.898 -DE/DX = -0.0011 ! ! D10 D(14,2,3,13) 176.4974 -DE/DX = 0.0011 ! ! D11 D(2,3,4,5) -72.0 -DE/DX = 0.0044 ! ! D12 D(2,3,4,12) 113.7717 -DE/DX = 0.0022 ! ! D13 D(13,3,4,5) 114.2462 -DE/DX = 0.0022 ! ! D14 D(13,3,4,12) -59.982 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.9574 -DE/DX = -0.0011 ! ! D16 D(3,4,5,11) 1.6221 -DE/DX = -0.0011 ! ! D17 D(12,4,5,6) -5.8517 -DE/DX = 0.0011 ! ! D18 D(12,4,5,11) 175.7278 -DE/DX = 0.0011 ! ! D19 D(4,5,6,7) 127.7067 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.0347 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.4545 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.8116 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.447 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.0638 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1483 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.4031 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02495784 RMS(Int)= 0.01083774 Iteration 2 RMS(Cart)= 0.00042662 RMS(Int)= 0.01083474 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.01083474 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083474 Iteration 1 RMS(Cart)= 0.01249851 RMS(Int)= 0.00548057 Iteration 2 RMS(Cart)= 0.00629435 RMS(Int)= 0.00612718 Iteration 3 RMS(Cart)= 0.00317815 RMS(Int)= 0.00686024 Iteration 4 RMS(Cart)= 0.00160673 RMS(Int)= 0.00730395 Iteration 5 RMS(Cart)= 0.00081280 RMS(Int)= 0.00754351 Iteration 6 RMS(Cart)= 0.00041130 RMS(Int)= 0.00766819 Iteration 7 RMS(Cart)= 0.00020817 RMS(Int)= 0.00773213 Iteration 8 RMS(Cart)= 0.00010536 RMS(Int)= 0.00776471 Iteration 9 RMS(Cart)= 0.00005333 RMS(Int)= 0.00778125 Iteration 10 RMS(Cart)= 0.00002700 RMS(Int)= 0.00778963 Iteration 11 RMS(Cart)= 0.00001366 RMS(Int)= 0.00779388 Iteration 12 RMS(Cart)= 0.00000692 RMS(Int)= 0.00779603 Iteration 13 RMS(Cart)= 0.00000350 RMS(Int)= 0.00779712 Iteration 14 RMS(Cart)= 0.00000177 RMS(Int)= 0.00779767 Iteration 15 RMS(Cart)= 0.00000090 RMS(Int)= 0.00779795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547609 -0.188394 -0.045753 2 6 0 0.589680 0.176676 1.410037 3 6 0 -0.436790 0.063743 2.261560 4 6 0 -0.396976 0.430569 3.691962 5 6 0 0.358931 -0.168083 4.618949 6 6 0 0.413455 0.244066 6.058973 7 8 0 0.170735 -0.908021 6.868091 8 1 0 0.362567 -0.665427 7.786847 9 1 0 1.409719 0.664960 6.282802 10 1 0 -0.326535 1.038052 6.251621 11 1 0 1.008148 -0.997221 4.339853 12 1 0 -1.071001 1.233759 4.002365 13 1 0 -1.401748 -0.284435 1.883482 14 1 0 1.541304 0.551269 1.789590 15 1 0 0.796018 0.674392 -0.678993 16 1 0 1.282313 -0.970565 -0.281314 17 1 0 -0.442012 -0.553334 -0.341328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501456 0.000000 3 C 2.521173 1.338464 0.000000 4 C 3.904596 2.499026 1.477225 0.000000 5 C 4.668561 3.235618 2.498839 1.337567 0.000000 6 C 6.121495 4.652763 3.895610 2.508849 1.498836 7 O 6.961404 5.580541 4.746950 3.493124 2.375198 8 H 7.849295 6.436181 5.630227 4.306530 3.206703 9 H 6.443761 4.965353 4.465585 3.167261 2.136943 10 H 6.474969 5.002235 4.108774 2.631702 2.142486 11 H 4.483284 3.183861 2.744593 2.105402 1.089424 12 H 4.585813 3.255065 2.191247 1.093515 2.095243 13 H 2.744298 2.098228 1.093304 2.188926 3.255197 14 H 2.214276 1.090858 2.091243 2.718550 3.149721 15 H 1.098680 2.157392 3.246469 4.537392 5.382286 16 H 1.098667 2.157909 3.239030 4.535428 5.050662 17 H 1.095397 2.159764 2.675040 4.151809 5.039273 6 7 8 9 10 6 C 0.000000 7 O 1.428597 0.000000 8 H 1.953283 0.969414 0.000000 9 H 1.104442 2.086124 2.264643 0.000000 10 H 1.102322 2.101074 2.394498 1.776161 0.000000 11 H 2.202232 2.664809 3.522589 2.588273 3.094927 12 H 2.722634 3.787019 4.470383 3.417293 2.377327 13 H 4.583557 5.263828 6.173142 5.306573 4.688890 14 H 4.426516 5.458860 6.231923 4.496576 4.861636 15 H 6.762523 7.736504 8.582158 6.988799 7.030348 16 H 6.513791 7.235572 8.126147 6.766003 7.021551 17 H 6.506268 7.244100 8.168668 6.985145 6.783275 11 12 13 14 15 11 H 0.000000 12 H 3.068228 0.000000 13 H 3.514174 2.627541 0.000000 14 H 3.030828 3.490889 3.060846 0.000000 15 H 5.294157 5.070874 3.509388 2.581572 0.000000 16 H 4.629369 5.361626 3.515864 2.582964 1.760828 17 H 4.920716 4.738882 2.437864 3.113600 1.775963 16 17 16 H 0.000000 17 H 1.775099 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2915198 0.8389586 0.8253662 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.5691445209 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.20D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.022367 0.001129 -0.002922 Rot= 0.999985 -0.000321 -0.001414 -0.005200 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) = -309.823959154 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147112 0.000258505 -0.000070771 2 6 0.001231845 -0.003385462 0.000863254 3 6 -0.000424176 0.002641621 0.000302199 4 6 -0.001503252 -0.001992325 -0.000448731 5 6 0.002843307 0.002235346 -0.000539230 6 6 -0.000258559 -0.000185213 -0.000091091 7 8 0.000048420 0.000069999 0.000058470 8 1 -0.000012325 -0.000002009 0.000023501 9 1 -0.000000556 -0.000020762 -0.000060135 10 1 0.000053984 -0.000049567 0.000011883 11 1 -0.000354392 -0.000208911 0.000021492 12 1 -0.001121152 -0.001291455 0.000568149 13 1 -0.000183143 0.001625193 -0.000669615 14 1 -0.000221581 0.000346061 -0.000039549 15 1 -0.000022931 -0.000099916 -0.000021391 16 1 -0.000017045 0.000042469 0.000085748 17 1 0.000088669 0.000016425 0.000005816 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385462 RMS 0.000967503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873452 RMS 0.000588922 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 42 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01149 0.01756 Eigenvalues --- 0.01994 0.02730 0.03301 0.03314 0.06623 Eigenvalues --- 0.06888 0.07133 0.07836 0.11481 0.11681 Eigenvalues --- 0.12096 0.13346 0.13760 0.14394 0.15458 Eigenvalues --- 0.16154 0.16406 0.16825 0.17126 0.17950 Eigenvalues --- 0.19436 0.21930 0.24418 0.31686 0.32705 Eigenvalues --- 0.33572 0.33760 0.33824 0.33896 0.34297 Eigenvalues --- 0.34463 0.34869 0.35141 0.35886 0.36100 Eigenvalues --- 0.38265 0.53764 0.62106 0.633971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.78518080D-04 EMin= 2.26380944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02305519 RMS(Int)= 0.00050847 Iteration 2 RMS(Cart)= 0.00081805 RMS(Int)= 0.00014844 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00014844 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000375 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83734 -0.00005 0.00000 -0.00078 -0.00078 2.83656 R2 2.07621 -0.00007 0.00000 -0.00026 -0.00026 2.07594 R3 2.07618 -0.00006 0.00000 0.00007 0.00007 2.07625 R4 2.07000 -0.00009 0.00000 -0.00029 -0.00029 2.06971 R5 2.52933 -0.00006 0.00000 0.00128 0.00128 2.53061 R6 2.06142 -0.00009 0.00000 -0.00029 -0.00029 2.06113 R7 2.79155 -0.00081 0.00000 -0.00555 -0.00555 2.78601 R8 2.06605 -0.00012 0.00000 -0.00056 -0.00056 2.06549 R9 2.52764 0.00009 0.00000 0.00122 0.00122 2.52885 R10 2.06644 -0.00010 0.00000 -0.00052 -0.00052 2.06592 R11 2.83239 -0.00011 0.00000 -0.00069 -0.00069 2.83170 R12 2.05871 -0.00006 0.00000 0.00000 0.00000 2.05872 R13 2.69966 -0.00001 0.00000 -0.00011 -0.00011 2.69955 R14 2.08709 -0.00002 0.00000 -0.00001 -0.00001 2.08708 R15 2.08309 -0.00007 0.00000 -0.00010 -0.00010 2.08299 R16 1.83193 0.00002 0.00000 0.00001 0.00001 1.83193 A1 1.94074 0.00013 0.00000 0.00066 0.00066 1.94140 A2 1.94148 -0.00015 0.00000 -0.00021 -0.00021 1.94126 A3 1.94759 0.00003 0.00000 0.00005 0.00005 1.94765 A4 1.85907 -0.00000 0.00000 -0.00032 -0.00032 1.85875 A5 1.88638 -0.00005 0.00000 0.00044 0.00044 1.88682 A6 1.88505 0.00002 0.00000 -0.00065 -0.00065 1.88440 A7 2.18321 0.00002 0.00000 0.00041 0.00041 2.18361 A8 2.03230 0.00008 0.00000 0.00102 0.00102 2.03332 A9 2.06762 -0.00010 0.00000 -0.00141 -0.00141 2.06621 A10 2.18268 -0.00048 0.00000 -0.00076 -0.00125 2.18142 A11 2.07572 -0.00008 0.00000 -0.00282 -0.00331 2.07241 A12 2.02386 0.00059 0.00000 0.00121 0.00070 2.02456 A13 2.18360 -0.00044 0.00000 -0.00018 -0.00067 2.18293 A14 2.02711 0.00050 0.00000 0.00047 -0.00002 2.02709 A15 2.07186 -0.00004 0.00000 -0.00221 -0.00271 2.06915 A16 2.16921 0.00003 0.00000 0.00061 0.00061 2.16982 A17 2.09424 -0.00009 0.00000 -0.00090 -0.00090 2.09334 A18 2.01943 0.00006 0.00000 0.00032 0.00032 2.01976 A19 1.89253 0.00021 0.00000 0.00052 0.00052 1.89305 A20 1.90956 -0.00012 0.00000 -0.00020 -0.00020 1.90936 A21 1.91936 -0.00001 0.00000 0.00047 0.00047 1.91984 A22 1.92390 -0.00004 0.00000 -0.00018 -0.00018 1.92371 A23 1.94748 -0.00006 0.00000 -0.00029 -0.00029 1.94719 A24 1.87092 0.00002 0.00000 -0.00034 -0.00034 1.87058 A25 1.87690 0.00002 0.00000 -0.00012 -0.00012 1.87678 D1 2.12038 -0.00008 0.00000 0.00165 0.00165 2.12203 D2 -1.03337 0.00012 0.00000 0.00363 0.00363 -1.02974 D3 -2.09379 -0.00009 0.00000 0.00153 0.00153 -2.09226 D4 1.03565 0.00011 0.00000 0.00351 0.00351 1.03916 D5 0.01271 -0.00014 0.00000 0.00059 0.00059 0.01330 D6 -3.14104 0.00007 0.00000 0.00257 0.00257 -3.13847 D7 -3.13498 -0.00036 0.00000 0.02415 0.02410 -3.11088 D8 -0.04179 0.00036 0.00000 -0.03710 -0.03705 -0.07884 D9 0.01900 -0.00057 0.00000 0.02212 0.02207 0.04106 D10 3.11219 0.00015 0.00000 -0.03914 -0.03908 3.07310 D11 -1.13098 0.00287 0.00000 0.00000 0.00000 -1.13098 D12 2.04910 0.00223 0.00000 0.05956 0.05957 2.10866 D13 2.05773 0.00219 0.00000 0.05972 0.05975 2.11748 D14 -1.04538 0.00154 0.00000 0.11928 0.11931 -0.92607 D15 3.11060 -0.00034 0.00000 0.02318 0.02314 3.13374 D16 -0.00339 -0.00054 0.00000 0.02160 0.02156 0.01817 D17 -0.07038 0.00033 0.00000 -0.03773 -0.03769 -0.10806 D18 3.09882 0.00013 0.00000 -0.03931 -0.03927 3.05956 D19 2.22874 -0.00007 0.00000 0.00465 0.00465 2.23339 D20 -1.95552 -0.00007 0.00000 0.00462 0.00462 -1.95090 D21 0.09501 -0.00012 0.00000 0.00437 0.00437 0.09939 D22 -0.93939 0.00012 0.00000 0.00615 0.00615 -0.93324 D23 1.15953 0.00012 0.00000 0.00612 0.00613 1.16566 D24 -3.07312 0.00007 0.00000 0.00587 0.00587 -3.06724 D25 2.96983 -0.00003 0.00000 -0.00012 -0.00012 2.96972 D26 0.87986 0.00001 0.00000 -0.00009 -0.00009 0.87977 D27 -1.19685 0.00005 0.00000 0.00064 0.00064 -1.19621 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.086364 0.001800 NO RMS Displacement 0.022869 0.001200 NO Predicted change in Energy=-1.952201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544565 -0.189950 -0.047902 2 6 0 0.596388 0.159919 1.410877 3 6 0 -0.429858 0.055814 2.264860 4 6 0 -0.386349 0.434858 3.688926 5 6 0 0.371309 -0.157423 4.619498 6 6 0 0.409566 0.248198 6.061520 7 8 0 0.183605 -0.911865 6.863965 8 1 0 0.365629 -0.669899 7.784883 9 1 0 1.396534 0.686339 6.293270 10 1 0 -0.345846 1.027470 6.254092 11 1 0 1.033021 -0.976857 4.341087 12 1 0 -1.098714 1.201396 4.005353 13 1 0 -1.408420 -0.238733 1.877138 14 1 0 1.553988 0.516767 1.792058 15 1 0 0.807188 0.673815 -0.673785 16 1 0 1.264549 -0.982987 -0.292591 17 1 0 -0.451739 -0.534858 -0.344505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501044 0.000000 3 C 2.521660 1.339143 0.000000 4 C 3.901394 2.496171 1.474291 0.000000 5 C 4.670728 3.232122 2.496330 1.338210 0.000000 6 C 6.126601 4.655231 3.893106 2.509487 1.498472 7 O 6.958834 5.572726 4.739674 3.495624 2.375300 8 H 7.849516 6.431936 5.624066 4.308460 3.206607 9 H 6.457879 4.975451 4.467814 3.166152 2.136477 10 H 6.479975 5.009708 4.106719 2.633040 2.142470 11 H 4.485648 3.173174 2.741741 2.105437 1.089426 12 H 4.589672 3.269457 2.188389 1.093239 2.093927 13 H 2.742683 2.096563 1.093010 2.186534 3.270258 14 H 2.214461 1.090705 2.090853 2.714724 3.138102 15 H 1.098541 2.157393 3.247744 4.529336 5.375853 16 H 1.098707 2.157424 3.238931 4.537425 5.060440 17 H 1.095242 2.159318 2.675473 4.148879 5.045909 6 7 8 9 10 6 C 0.000000 7 O 1.428539 0.000000 8 H 1.953155 0.969417 0.000000 9 H 1.104437 2.085940 2.264301 0.000000 10 H 1.102269 2.100782 2.393864 1.775893 0.000000 11 H 2.202123 2.662827 3.521274 2.590248 3.094865 12 H 2.722374 3.779138 4.464403 3.424341 2.377790 13 H 4.588162 5.277888 6.183414 5.312791 4.678681 14 H 4.428334 5.444555 6.223691 4.507156 4.876467 15 H 6.760443 7.727931 8.576107 6.991948 7.032072 16 H 6.528517 7.238079 8.133367 6.795412 7.035223 17 H 6.510928 7.246230 8.171493 6.997678 6.781855 11 12 13 14 15 11 H 0.000000 12 H 3.066236 0.000000 13 H 3.546337 2.588279 0.000000 14 H 2.999978 3.521963 3.058412 0.000000 15 H 5.284379 5.079876 3.499839 2.581232 0.000000 16 H 4.639462 5.369251 3.522272 2.584337 1.760535 17 H 4.935043 4.728047 2.436930 3.113480 1.776010 16 17 16 H 0.000000 17 H 1.774587 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3043942 0.8395368 0.8254305 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.6277891163 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.18D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.003654 -0.007771 -0.000474 Rot= 1.000000 0.000381 -0.000337 -0.000528 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) = -309.824144670 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042934 -0.000119111 -0.000029010 2 6 0.001221740 -0.003849687 0.001108515 3 6 -0.000297232 0.007375648 -0.001876630 4 6 -0.004226309 -0.006115845 0.001652779 5 6 0.003189083 0.002599090 -0.000776196 6 6 -0.000027132 0.000001066 -0.000005750 7 8 0.000019553 -0.000008594 -0.000005083 8 1 -0.000002204 -0.000003559 0.000001373 9 1 0.000016850 0.000014215 0.000031284 10 1 0.000010737 0.000016001 -0.000039613 11 1 -0.000016292 0.000027700 0.000017129 12 1 0.000055300 0.000025431 0.000052843 13 1 0.000033938 -0.000044344 -0.000069684 14 1 0.000028386 0.000011317 -0.000042506 15 1 -0.000010139 0.000023257 0.000006854 16 1 -0.000012740 0.000029872 0.000005832 17 1 -0.000026475 0.000017541 -0.000032135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007375648 RMS 0.001721380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004314829 RMS 0.000744743 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 42 out of 51 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= -1.86D-04 DEPred=-1.95D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.5499D+00 5.1577D-01 Trust test= 9.50D-01 RLast= 1.72D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00233 0.00290 0.01219 0.01757 Eigenvalues --- 0.02001 0.02743 0.03298 0.03311 0.06621 Eigenvalues --- 0.06886 0.07134 0.07834 0.11482 0.11662 Eigenvalues --- 0.12055 0.13349 0.13752 0.14405 0.15455 Eigenvalues --- 0.16148 0.16408 0.16824 0.17129 0.17953 Eigenvalues --- 0.19439 0.21929 0.24420 0.31686 0.32705 Eigenvalues --- 0.33565 0.33755 0.33823 0.33891 0.34299 Eigenvalues --- 0.34462 0.34869 0.35139 0.35879 0.36095 Eigenvalues --- 0.38265 0.53764 0.62105 0.634021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80520008D-07 EMin= 2.26440714D-03 Quartic linear search produced a step of -0.02601. Iteration 1 RMS(Cart)= 0.00124583 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83656 0.00006 0.00002 0.00017 0.00019 2.83675 R2 2.07594 0.00001 0.00001 0.00004 0.00004 2.07599 R3 2.07625 -0.00003 -0.00000 -0.00009 -0.00009 2.07616 R4 2.06971 0.00003 0.00001 0.00007 0.00008 2.06979 R5 2.53061 0.00000 -0.00003 0.00004 0.00001 2.53062 R6 2.06113 0.00001 0.00001 0.00002 0.00002 2.06116 R7 2.78601 -0.00002 0.00014 -0.00017 -0.00003 2.78598 R8 2.06549 0.00001 0.00001 -0.00003 -0.00001 2.06548 R9 2.52885 0.00010 -0.00003 0.00022 0.00019 2.52904 R10 2.06592 -0.00000 0.00001 -0.00002 -0.00001 2.06591 R11 2.83170 -0.00001 0.00002 -0.00005 -0.00004 2.83167 R12 2.05872 -0.00004 -0.00000 -0.00010 -0.00010 2.05862 R13 2.69955 0.00001 0.00000 -0.00001 -0.00001 2.69954 R14 2.08708 0.00003 0.00000 0.00008 0.00008 2.08717 R15 2.08299 -0.00000 0.00000 0.00000 0.00001 2.08299 R16 1.83193 -0.00000 -0.00000 0.00000 0.00000 1.83193 A1 1.94140 -0.00004 -0.00002 -0.00025 -0.00027 1.94113 A2 1.94126 0.00001 0.00001 0.00005 0.00006 1.94132 A3 1.94765 0.00003 -0.00000 0.00024 0.00024 1.94789 A4 1.85875 0.00001 0.00001 -0.00000 0.00001 1.85876 A5 1.88682 -0.00002 -0.00001 -0.00021 -0.00023 1.88660 A6 1.88440 0.00000 0.00002 0.00016 0.00018 1.88458 A7 2.18361 -0.00002 -0.00001 -0.00013 -0.00014 2.18347 A8 2.03332 -0.00004 -0.00003 -0.00025 -0.00028 2.03305 A9 2.06621 0.00006 0.00004 0.00039 0.00042 2.06663 A10 2.18142 0.00001 0.00003 -0.00052 -0.00047 2.18095 A11 2.07241 0.00013 0.00009 -0.00057 -0.00047 2.07194 A12 2.02456 0.00005 -0.00002 0.00111 0.00110 2.02566 A13 2.18293 0.00001 0.00002 -0.00049 -0.00046 2.18246 A14 2.02709 0.00004 0.00000 0.00097 0.00098 2.02807 A15 2.06915 0.00013 0.00007 -0.00045 -0.00037 2.06878 A16 2.16982 -0.00006 -0.00002 -0.00027 -0.00029 2.16954 A17 2.09334 0.00004 0.00002 0.00015 0.00018 2.09351 A18 2.01976 0.00002 -0.00001 0.00012 0.00011 2.01987 A19 1.89305 -0.00001 -0.00001 0.00003 0.00001 1.89306 A20 1.90936 0.00004 0.00001 0.00021 0.00021 1.90957 A21 1.91984 -0.00004 -0.00001 -0.00028 -0.00030 1.91954 A22 1.92371 -0.00002 0.00000 -0.00011 -0.00011 1.92360 A23 1.94719 0.00004 0.00001 0.00028 0.00028 1.94747 A24 1.87058 -0.00001 0.00001 -0.00011 -0.00010 1.87047 A25 1.87678 0.00001 0.00000 0.00004 0.00004 1.87682 D1 2.12203 -0.00000 -0.00004 0.00024 0.00020 2.12223 D2 -1.02974 -0.00001 -0.00009 0.00046 0.00037 -1.02937 D3 -2.09226 -0.00001 -0.00004 0.00011 0.00007 -2.09218 D4 1.03916 -0.00001 -0.00009 0.00033 0.00024 1.03940 D5 0.01330 0.00002 -0.00002 0.00052 0.00050 0.01380 D6 -3.13847 0.00002 -0.00007 0.00074 0.00067 -3.13780 D7 -3.11088 -0.00111 -0.00063 -0.00050 -0.00113 -3.11201 D8 -0.07884 0.00109 0.00096 -0.00017 0.00079 -0.07805 D9 0.04106 -0.00111 -0.00057 -0.00072 -0.00130 0.03977 D10 3.07310 0.00109 0.00102 -0.00039 0.00062 3.07372 D11 -1.13098 0.00431 -0.00000 0.00000 0.00000 -1.13097 D12 2.10866 0.00215 -0.00155 -0.00032 -0.00187 2.10679 D13 2.11748 0.00217 -0.00155 -0.00023 -0.00178 2.11570 D14 -0.92607 0.00001 -0.00310 -0.00055 -0.00365 -0.92972 D15 3.13374 -0.00111 -0.00060 -0.00048 -0.00108 3.13266 D16 0.01817 -0.00110 -0.00056 -0.00055 -0.00111 0.01706 D17 -0.10806 0.00109 0.00098 -0.00008 0.00090 -0.10716 D18 3.05956 0.00110 0.00102 -0.00015 0.00087 3.06043 D19 2.23339 0.00001 -0.00012 -0.00025 -0.00037 2.23302 D20 -1.95090 0.00000 -0.00012 -0.00025 -0.00037 -1.95127 D21 0.09939 -0.00001 -0.00011 -0.00043 -0.00055 0.09884 D22 -0.93324 0.00000 -0.00016 -0.00018 -0.00034 -0.93358 D23 1.16566 -0.00000 -0.00016 -0.00018 -0.00034 1.16532 D24 -3.06724 -0.00001 -0.00015 -0.00036 -0.00051 -3.06776 D25 2.96972 0.00002 0.00000 0.00037 0.00037 2.97009 D26 0.87977 -0.00001 0.00000 0.00016 0.00017 0.87994 D27 -1.19621 -0.00001 -0.00002 0.00020 0.00019 -1.19603 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003728 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-4.296804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544920 -0.190086 -0.047309 2 6 0 0.595844 0.160675 1.411391 3 6 0 -0.430762 0.056049 2.264883 4 6 0 -0.387309 0.434805 3.689014 5 6 0 0.370689 -0.158012 4.619111 6 6 0 0.410059 0.247976 6.060980 7 8 0 0.183297 -0.911613 6.863876 8 1 0 0.365682 -0.669506 7.784686 9 1 0 1.397558 0.685223 6.292361 10 1 0 -0.344432 1.028196 6.253342 11 1 0 1.031598 -0.977938 4.340444 12 1 0 -1.098147 1.202435 4.006209 13 1 0 -1.408464 -0.240379 1.876441 14 1 0 1.553055 0.518740 1.792446 15 1 0 0.807244 0.673693 -0.673341 16 1 0 1.265621 -0.982619 -0.291302 17 1 0 -0.451037 -0.535633 -0.344486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501144 0.000000 3 C 2.521661 1.339148 0.000000 4 C 3.901237 2.495857 1.474277 0.000000 5 C 4.669782 3.231365 2.496104 1.338310 0.000000 6 C 6.125462 4.654118 3.892835 2.509367 1.498453 7 O 6.958151 5.572216 4.739639 3.495452 2.375290 8 H 7.848702 6.431257 5.623965 4.308252 3.206637 9 H 6.456360 4.974109 4.467572 3.166366 2.136650 10 H 6.478685 5.008113 4.106133 2.632438 2.142241 11 H 4.484412 3.172645 2.741456 2.105588 1.089374 12 H 4.590184 3.269243 2.189022 1.093233 2.093787 13 H 2.742089 2.096275 1.093004 2.187248 3.270231 14 H 2.214378 1.090718 2.091127 2.714595 3.137836 15 H 1.098564 2.157310 3.247661 4.529257 5.375161 16 H 1.098659 2.157518 3.238924 4.536979 5.058955 17 H 1.095284 2.159609 2.675687 4.149088 5.045307 6 7 8 9 10 6 C 0.000000 7 O 1.428534 0.000000 8 H 1.953179 0.969418 0.000000 9 H 1.104481 2.085892 2.264309 0.000000 10 H 1.102272 2.100978 2.394049 1.775861 0.000000 11 H 2.202140 2.663029 3.521559 2.590369 3.094707 12 H 2.721720 3.778566 4.463614 3.423820 2.376563 13 H 4.588669 5.278141 6.183778 5.313271 4.679606 14 H 4.427204 5.444406 6.223242 4.505678 4.874382 15 H 6.759443 7.727364 8.575395 6.990680 7.030716 16 H 6.526701 7.236922 8.132006 6.792917 7.033349 17 H 6.510416 7.245980 8.171193 6.996823 6.781464 11 12 13 14 15 11 H 0.000000 12 H 3.066195 0.000000 13 H 3.545309 2.591123 0.000000 14 H 3.000710 3.520946 3.058417 0.000000 15 H 5.283584 5.080184 3.499468 2.580765 0.000000 16 H 4.637657 5.369400 3.521472 2.584318 1.760521 17 H 4.933803 4.729500 2.436464 3.113609 1.775918 16 17 16 H 0.000000 17 H 1.774695 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2986025 0.8397330 0.8256195 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.6358369225 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.18D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000452 0.000199 0.000031 Rot= 1.000000 -0.000011 0.000000 -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) = -309.824145116 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013714 -0.000025105 -0.000019217 2 6 0.001206988 -0.003860408 0.001016404 3 6 -0.000234076 0.007277560 -0.001917008 4 6 -0.004082719 -0.006093736 0.001753248 5 6 0.003104728 0.002667414 -0.000826432 6 6 0.000000709 0.000009802 0.000005348 7 8 -0.000000917 0.000000797 -0.000001437 8 1 -0.000000637 -0.000001075 0.000000866 9 1 -0.000000715 0.000003210 0.000003258 10 1 -0.000000302 -0.000000593 -0.000002745 11 1 -0.000004971 0.000004886 -0.000000010 12 1 0.000002252 -0.000005145 0.000000175 13 1 -0.000001989 0.000003389 -0.000003904 14 1 0.000005135 -0.000000371 -0.000014307 15 1 -0.000003498 0.000007049 0.000001427 16 1 -0.000003366 0.000005677 0.000004990 17 1 -0.000000335 0.000006650 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007277560 RMS 0.001705818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004282218 RMS 0.000738278 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 42 out of 51 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= -4.45D-07 DEPred=-4.30D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.84D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01255 0.01758 Eigenvalues --- 0.02009 0.02741 0.03302 0.03310 0.06620 Eigenvalues --- 0.06805 0.07119 0.07834 0.11481 0.11630 Eigenvalues --- 0.11885 0.13197 0.13753 0.14188 0.15466 Eigenvalues --- 0.16153 0.16372 0.16795 0.17112 0.17929 Eigenvalues --- 0.19486 0.21724 0.24363 0.31683 0.32680 Eigenvalues --- 0.33487 0.33731 0.33824 0.33890 0.34300 Eigenvalues --- 0.34462 0.34872 0.35068 0.35883 0.36096 Eigenvalues --- 0.38264 0.53765 0.62276 0.634091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.64792837D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97601 0.02399 Iteration 1 RMS(Cart)= 0.00011651 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83675 0.00001 -0.00000 0.00005 0.00005 2.83680 R2 2.07599 0.00000 -0.00000 0.00002 0.00001 2.07600 R3 2.07616 -0.00001 0.00000 -0.00003 -0.00002 2.07614 R4 2.06979 -0.00000 -0.00000 -0.00000 -0.00000 2.06978 R5 2.53062 0.00000 -0.00000 -0.00000 -0.00000 2.53062 R6 2.06116 -0.00000 -0.00000 -0.00000 -0.00000 2.06116 R7 2.78598 -0.00001 0.00000 -0.00002 -0.00002 2.78596 R8 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R9 2.52904 -0.00001 -0.00000 0.00000 -0.00000 2.52904 R10 2.06591 -0.00001 0.00000 -0.00001 -0.00001 2.06590 R11 2.83167 0.00001 0.00000 0.00003 0.00003 2.83169 R12 2.05862 -0.00001 0.00000 -0.00002 -0.00002 2.05860 R13 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 R14 2.08717 0.00000 -0.00000 0.00001 0.00000 2.08717 R15 2.08299 -0.00000 -0.00000 -0.00000 -0.00000 2.08299 R16 1.83193 0.00000 -0.00000 0.00000 0.00000 1.83193 A1 1.94113 -0.00001 0.00001 -0.00007 -0.00006 1.94107 A2 1.94132 -0.00000 -0.00000 0.00000 -0.00000 1.94132 A3 1.94789 0.00000 -0.00001 0.00002 0.00002 1.94790 A4 1.85876 0.00001 -0.00000 0.00004 0.00004 1.85880 A5 1.88660 -0.00000 0.00001 -0.00005 -0.00004 1.88655 A6 1.88458 0.00000 -0.00000 0.00006 0.00005 1.88463 A7 2.18347 0.00001 0.00000 0.00002 0.00002 2.18349 A8 2.03305 -0.00002 0.00001 -0.00014 -0.00013 2.03292 A9 2.06663 0.00001 -0.00001 0.00012 0.00011 2.06674 A10 2.18095 0.00006 0.00001 0.00002 0.00003 2.18098 A11 2.07194 0.00018 0.00001 -0.00006 -0.00005 2.07189 A12 2.02566 -0.00006 -0.00003 0.00003 0.00001 2.02567 A13 2.18246 0.00005 0.00001 -0.00001 0.00000 2.18247 A14 2.02807 -0.00005 -0.00002 0.00003 0.00001 2.02808 A15 2.06878 0.00017 0.00001 -0.00003 -0.00002 2.06876 A16 2.16954 -0.00002 0.00001 -0.00012 -0.00011 2.16943 A17 2.09351 0.00001 -0.00000 0.00005 0.00004 2.09356 A18 2.01987 0.00001 -0.00000 0.00007 0.00007 2.01993 A19 1.89306 -0.00000 -0.00000 -0.00001 -0.00001 1.89305 A20 1.90957 0.00001 -0.00001 0.00006 0.00006 1.90963 A21 1.91954 -0.00000 0.00001 -0.00005 -0.00004 1.91950 A22 1.92360 0.00000 0.00000 0.00001 0.00001 1.92362 A23 1.94747 0.00000 -0.00001 0.00001 -0.00000 1.94747 A24 1.87047 -0.00000 0.00000 -0.00001 -0.00001 1.87046 A25 1.87682 0.00000 -0.00000 0.00002 0.00002 1.87684 D1 2.12223 -0.00000 -0.00000 0.00002 0.00002 2.12224 D2 -1.02937 -0.00000 -0.00001 0.00003 0.00002 -1.02935 D3 -2.09218 -0.00000 -0.00000 0.00003 0.00002 -2.09216 D4 1.03940 -0.00000 -0.00001 0.00003 0.00003 1.03943 D5 0.01380 0.00000 -0.00001 0.00012 0.00010 0.01390 D6 -3.13780 0.00000 -0.00002 0.00012 0.00011 -3.13769 D7 -3.11201 -0.00108 0.00003 -0.00001 0.00002 -3.11199 D8 -0.07805 0.00108 -0.00002 -0.00006 -0.00008 -0.07813 D9 0.03977 -0.00108 0.00003 -0.00001 0.00002 0.03979 D10 3.07372 0.00108 -0.00001 -0.00006 -0.00008 3.07364 D11 -1.13097 0.00428 -0.00000 0.00000 0.00000 -1.13097 D12 2.10679 0.00216 0.00004 0.00002 0.00006 2.10685 D13 2.11570 0.00217 0.00004 0.00006 0.00010 2.11580 D14 -0.92972 0.00005 0.00009 0.00007 0.00016 -0.92956 D15 3.13266 -0.00108 0.00003 -0.00001 0.00001 3.13267 D16 0.01706 -0.00108 0.00003 -0.00000 0.00003 0.01709 D17 -0.10716 0.00108 -0.00002 -0.00002 -0.00005 -0.10721 D18 3.06043 0.00108 -0.00002 -0.00001 -0.00003 3.06039 D19 2.23302 -0.00000 0.00001 0.00001 0.00002 2.23304 D20 -1.95127 0.00000 0.00001 0.00005 0.00006 -1.95121 D21 0.09884 0.00000 0.00001 0.00004 0.00006 0.09890 D22 -0.93358 -0.00000 0.00001 -0.00000 0.00001 -0.93357 D23 1.16532 0.00000 0.00001 0.00004 0.00005 1.16537 D24 -3.06776 0.00000 0.00001 0.00003 0.00004 -3.06771 D25 2.97009 0.00000 -0.00001 0.00011 0.00010 2.97019 D26 0.87994 -0.00000 -0.00000 0.00003 0.00003 0.87997 D27 -1.19603 -0.00000 -0.00000 0.00004 0.00004 -1.19599 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.736740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4743 -DE/DX = 0.0 ! ! R8 R(3,13) 1.093 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3383 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4985 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1045 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2186 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2295 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6057 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4989 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0939 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1036 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4849 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.4091 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9592 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.7132 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 116.0619 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 125.0459 -DE/DX = 0.0001 ! ! A14 A(3,4,12) 116.1998 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.5326 -DE/DX = 0.0002 ! ! A16 A(4,5,6) 124.3052 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9495 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7299 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4646 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4104 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9816 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2143 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5819 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1702 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5339 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.5946 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.9787 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.8733 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.5534 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.7907 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.7826 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.3049 -DE/DX = -0.0011 ! ! D8 D(1,2,3,13) -4.4721 -DE/DX = 0.0011 ! ! D9 D(14,2,3,4) 2.2785 -DE/DX = -0.0011 ! ! D10 D(14,2,3,13) 176.1113 -DE/DX = 0.0011 ! ! D11 D(2,3,4,5) -64.8 -DE/DX = 0.0043 ! ! D12 D(2,3,4,12) 120.7104 -DE/DX = 0.0022 ! ! D13 D(13,3,4,5) 121.2205 -DE/DX = 0.0022 ! ! D14 D(13,3,4,12) -53.269 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.4882 -DE/DX = -0.0011 ! ! D16 D(3,4,5,11) 0.9777 -DE/DX = -0.0011 ! ! D17 D(12,4,5,6) -6.1399 -DE/DX = 0.0011 ! ! D18 D(12,4,5,11) 175.3495 -DE/DX = 0.0011 ! ! D19 D(4,5,6,7) 127.9424 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.7995 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.6632 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.4902 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.7679 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.7694 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1734 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.4168 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02431215 RMS(Int)= 0.01083769 Iteration 2 RMS(Cart)= 0.00043273 RMS(Int)= 0.01083472 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.01083472 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083472 Iteration 1 RMS(Cart)= 0.01216038 RMS(Int)= 0.00548035 Iteration 2 RMS(Cart)= 0.00612059 RMS(Int)= 0.00612681 Iteration 3 RMS(Cart)= 0.00308937 RMS(Int)= 0.00685981 Iteration 4 RMS(Cart)= 0.00156153 RMS(Int)= 0.00730347 Iteration 5 RMS(Cart)= 0.00078982 RMS(Int)= 0.00754298 Iteration 6 RMS(Cart)= 0.00039962 RMS(Int)= 0.00766764 Iteration 7 RMS(Cart)= 0.00020223 RMS(Int)= 0.00773156 Iteration 8 RMS(Cart)= 0.00010235 RMS(Int)= 0.00776412 Iteration 9 RMS(Cart)= 0.00005180 RMS(Int)= 0.00778065 Iteration 10 RMS(Cart)= 0.00002622 RMS(Int)= 0.00778903 Iteration 11 RMS(Cart)= 0.00001327 RMS(Int)= 0.00779327 Iteration 12 RMS(Cart)= 0.00000672 RMS(Int)= 0.00779542 Iteration 13 RMS(Cart)= 0.00000340 RMS(Int)= 0.00779651 Iteration 14 RMS(Cart)= 0.00000172 RMS(Int)= 0.00779706 Iteration 15 RMS(Cart)= 0.00000087 RMS(Int)= 0.00779734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561447 -0.199228 -0.028058 2 6 0 0.588688 0.148667 1.432005 3 6 0 -0.464424 0.090438 2.257345 4 6 0 -0.435087 0.430143 3.691693 5 6 0 0.359827 -0.144137 4.602494 6 6 0 0.410375 0.249642 6.047420 7 8 0 0.238964 -0.924725 6.842697 8 1 0 0.428886 -0.684832 7.762566 9 1 0 1.385789 0.719561 6.265918 10 1 0 -0.367767 1.000801 6.260517 11 1 0 1.044253 -0.937522 4.304244 12 1 0 -1.147202 1.191340 4.021284 13 1 0 -1.439546 -0.190351 1.851139 14 1 0 1.550613 0.463029 1.839141 15 1 0 0.879457 0.652019 -0.645623 16 1 0 1.251979 -1.023581 -0.253497 17 1 0 -0.440837 -0.499260 -0.352541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501185 0.000000 3 C 2.521782 1.339261 0.000000 4 C 3.902016 2.496704 1.474318 0.000000 5 C 4.635266 3.192195 2.496825 1.338374 0.000000 6 C 6.093910 4.619962 3.892979 2.509350 1.498476 7 O 6.916474 5.527212 4.748765 3.495546 2.375382 8 H 7.806869 6.387195 5.630852 4.308321 3.206739 9 H 6.413879 4.932343 4.459567 3.166384 2.136715 10 H 6.469133 4.995545 4.106518 2.632307 2.142269 11 H 4.421201 3.104369 2.742736 2.105748 1.089427 12 H 4.609808 3.287072 2.188527 1.093233 2.095815 13 H 2.745075 2.098652 1.093028 2.186685 3.287831 14 H 2.214377 1.090818 2.091433 2.715886 3.069648 15 H 1.098699 2.157417 3.247862 4.537572 5.333536 16 H 1.098733 2.157554 3.239044 4.530345 5.014977 17 H 1.095391 2.159707 2.675782 4.149657 5.031853 6 7 8 9 10 6 C 0.000000 7 O 1.428631 0.000000 8 H 1.953282 0.969421 0.000000 9 H 1.104535 2.086039 2.264495 0.000000 10 H 1.102341 2.101121 2.394194 1.775974 0.000000 11 H 2.202231 2.663156 3.521721 2.590508 3.094818 12 H 2.723613 3.789401 4.472277 3.417163 2.378653 13 H 4.607014 5.317175 6.219366 5.319843 4.691499 14 H 4.365237 5.355545 6.137004 4.437267 4.849531 15 H 6.721515 7.679277 8.525715 6.930392 7.026520 16 H 6.483128 7.168817 8.065326 6.749757 7.010997 17 H 6.499609 7.239794 8.163689 6.973241 6.781450 11 12 13 14 15 11 H 0.000000 12 H 3.068321 0.000000 13 H 3.570049 2.589220 0.000000 14 H 2.880048 3.545475 3.060736 0.000000 15 H 5.201440 5.116466 3.510154 2.580740 0.000000 16 H 4.563284 5.379190 3.516828 2.584244 1.760730 17 H 4.907466 4.742091 2.439068 3.113734 1.776095 16 17 16 H 0.000000 17 H 1.774922 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8417532 0.8503638 0.8314496 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.9240866849 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.03D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.021027 0.001169 -0.003142 Rot= 0.999987 -0.000302 -0.001406 -0.004903 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) = -309.825024631 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119615 0.000270833 -0.000048523 2 6 0.000931348 -0.003273183 0.000696379 3 6 -0.000326418 0.002571200 0.000342769 4 6 -0.001399493 -0.001955403 -0.000488404 5 6 0.002546367 0.002268787 -0.000380394 6 6 -0.000240509 -0.000214725 -0.000120233 7 8 0.000045687 0.000069606 0.000065206 8 1 -0.000009831 -0.000003778 0.000028617 9 1 0.000000578 -0.000019240 -0.000057807 10 1 0.000056142 -0.000049505 0.000005224 11 1 -0.000335909 -0.000244608 0.000053346 12 1 -0.000978182 -0.001308072 0.000504285 13 1 -0.000035554 0.001561176 -0.000595604 14 1 -0.000184826 0.000373781 -0.000073208 15 1 -0.000023920 -0.000097046 -0.000026736 16 1 -0.000013765 0.000039350 0.000079605 17 1 0.000087898 0.000010825 0.000015477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273183 RMS 0.000918491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002624269 RMS 0.000538702 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 43 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01257 0.01757 Eigenvalues --- 0.02005 0.02728 0.03303 0.03311 0.06621 Eigenvalues --- 0.06805 0.07119 0.07834 0.11481 0.11640 Eigenvalues --- 0.11889 0.13199 0.13760 0.14188 0.15465 Eigenvalues --- 0.16158 0.16369 0.16794 0.17112 0.17926 Eigenvalues --- 0.19484 0.21724 0.24363 0.31683 0.32680 Eigenvalues --- 0.33489 0.33732 0.33824 0.33890 0.34300 Eigenvalues --- 0.34463 0.34872 0.35068 0.35887 0.36099 Eigenvalues --- 0.38264 0.53765 0.62275 0.634081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.09460854D-04 EMin= 2.26539191D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01901818 RMS(Int)= 0.00036973 Iteration 2 RMS(Cart)= 0.00062259 RMS(Int)= 0.00011033 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011033 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000420 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83683 -0.00007 0.00000 -0.00094 -0.00094 2.83589 R2 2.07624 -0.00007 0.00000 -0.00032 -0.00032 2.07592 R3 2.07630 -0.00005 0.00000 0.00015 0.00015 2.07646 R4 2.06999 -0.00009 0.00000 -0.00013 -0.00013 2.06986 R5 2.53084 0.00002 0.00000 0.00126 0.00126 2.53210 R6 2.06135 -0.00008 0.00000 -0.00020 -0.00020 2.06115 R7 2.78606 -0.00072 0.00000 -0.00487 -0.00487 2.78118 R8 2.06552 -0.00015 0.00000 -0.00062 -0.00062 2.06490 R9 2.52916 0.00017 0.00000 0.00152 0.00152 2.53068 R10 2.06591 -0.00012 0.00000 -0.00042 -0.00042 2.06550 R11 2.83171 -0.00014 0.00000 -0.00107 -0.00107 2.83064 R12 2.05872 -0.00005 0.00000 0.00004 0.00004 2.05876 R13 2.69972 -0.00001 0.00000 -0.00010 -0.00010 2.69963 R14 2.08727 -0.00002 0.00000 0.00008 0.00008 2.08735 R15 2.08312 -0.00007 0.00000 -0.00011 -0.00011 2.08302 R16 1.83194 0.00002 0.00000 0.00001 0.00001 1.83195 A1 1.94109 0.00014 0.00000 0.00092 0.00092 1.94200 A2 1.94124 -0.00014 0.00000 -0.00017 -0.00017 1.94107 A3 1.94786 0.00002 0.00000 0.00023 0.00023 1.94809 A4 1.85882 -0.00001 0.00000 -0.00070 -0.00070 1.85812 A5 1.88657 -0.00004 0.00000 0.00050 0.00050 1.88706 A6 1.88470 0.00003 0.00000 -0.00085 -0.00085 1.88385 A7 2.18345 0.00001 0.00000 -0.00011 -0.00011 2.18334 A8 2.03287 0.00005 0.00000 0.00153 0.00153 2.03440 A9 2.06683 -0.00006 0.00000 -0.00140 -0.00140 2.06542 A10 2.18205 -0.00033 0.00000 -0.00100 -0.00137 2.18068 A11 2.07563 -0.00014 0.00000 -0.00261 -0.00297 2.07265 A12 2.02473 0.00050 0.00000 0.00176 0.00139 2.02612 A13 2.18344 -0.00029 0.00000 -0.00019 -0.00056 2.18287 A14 2.02727 0.00041 0.00000 0.00086 0.00049 2.02775 A15 2.07200 -0.00010 0.00000 -0.00214 -0.00251 2.06949 A16 2.16940 0.00003 0.00000 0.00111 0.00111 2.17051 A17 2.09361 -0.00006 0.00000 -0.00071 -0.00071 2.09290 A18 2.01991 0.00003 0.00000 -0.00035 -0.00035 2.01956 A19 1.89306 0.00022 0.00000 0.00076 0.00076 1.89382 A20 1.90958 -0.00012 0.00000 -0.00046 -0.00046 1.90912 A21 1.91948 -0.00002 0.00000 0.00035 0.00035 1.91983 A22 1.92363 -0.00005 0.00000 -0.00054 -0.00054 1.92309 A23 1.94748 -0.00006 0.00000 0.00022 0.00022 1.94770 A24 1.87049 0.00003 0.00000 -0.00036 -0.00036 1.87014 A25 1.87684 0.00002 0.00000 -0.00022 -0.00022 1.87663 D1 2.12225 -0.00008 0.00000 0.00128 0.00128 2.12353 D2 -1.02935 0.00012 0.00000 0.00437 0.00437 -1.02498 D3 -2.09217 -0.00009 0.00000 0.00090 0.00090 -2.09127 D4 1.03942 0.00012 0.00000 0.00398 0.00398 1.04341 D5 0.01390 -0.00014 0.00000 -0.00015 -0.00015 0.01376 D6 -3.13769 0.00007 0.00000 0.00294 0.00294 -3.13476 D7 3.13949 -0.00033 0.00000 0.02038 0.02033 -3.12337 D8 -0.04642 0.00031 0.00000 -0.03199 -0.03194 -0.07836 D9 0.00808 -0.00055 0.00000 0.01722 0.01718 0.02526 D10 3.10536 0.00010 0.00000 -0.03514 -0.03510 3.07026 D11 -1.00531 0.00262 0.00000 0.00000 -0.00000 -1.00531 D12 2.17031 0.00206 0.00000 0.05163 0.05164 2.22195 D13 2.17944 0.00201 0.00000 0.05109 0.05112 2.23056 D14 -0.92812 0.00144 0.00000 0.10272 0.10276 -0.82537 D15 3.10095 -0.00030 0.00000 0.02003 0.01999 3.12094 D16 -0.01464 -0.00051 0.00000 0.01728 0.01725 0.00261 D17 -0.07548 0.00029 0.00000 -0.03276 -0.03272 -0.10820 D18 3.09212 0.00008 0.00000 -0.03551 -0.03547 3.05665 D19 2.23304 -0.00007 0.00000 0.00316 0.00316 2.23620 D20 -1.95121 -0.00007 0.00000 0.00269 0.00269 -1.94852 D21 0.09890 -0.00012 0.00000 0.00218 0.00218 0.10108 D22 -0.93357 0.00012 0.00000 0.00580 0.00580 -0.92777 D23 1.16537 0.00013 0.00000 0.00533 0.00533 1.17069 D24 -3.06771 0.00007 0.00000 0.00482 0.00482 -3.06289 D25 2.97018 -0.00003 0.00000 -0.00066 -0.00066 2.96952 D26 0.88000 0.00001 0.00000 -0.00024 -0.00024 0.87976 D27 -1.19601 0.00005 0.00000 0.00042 0.00042 -1.19560 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.074927 0.001800 NO RMS Displacement 0.018893 0.001200 NO Predicted change in Energy=-1.585311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559234 -0.200955 -0.029279 2 6 0 0.593419 0.134534 1.433028 3 6 0 -0.459758 0.083943 2.259869 4 6 0 -0.427221 0.434655 3.688839 5 6 0 0.369398 -0.134128 4.602775 6 6 0 0.407380 0.252899 6.049322 7 8 0 0.249913 -0.927260 6.838796 8 1 0 0.432704 -0.688459 7.760396 9 1 0 1.375030 0.735703 6.274369 10 1 0 -0.382065 0.992020 6.262646 11 1 0 1.063157 -0.919689 4.305294 12 1 0 -1.170644 1.162521 4.023819 13 1 0 -1.443006 -0.150701 1.844948 14 1 0 1.558764 0.435414 1.841973 15 1 0 0.888994 0.649750 -0.641098 16 1 0 1.237489 -1.033489 -0.262199 17 1 0 -0.447371 -0.484753 -0.354755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500687 0.000000 3 C 2.521846 1.339928 0.000000 4 C 3.898909 2.494086 1.471738 0.000000 5 C 4.636424 3.188991 2.494848 1.339177 0.000000 6 C 6.097411 4.621557 3.891070 2.510273 1.497908 7 O 6.913295 5.519758 4.742651 3.497935 2.375526 8 H 7.805940 6.382690 5.625735 4.310270 3.206534 9 H 6.424860 4.940739 4.461777 3.166024 2.135914 10 H 6.472832 5.001206 4.105224 2.633852 2.141980 11 H 4.422560 3.095473 2.740495 2.106061 1.089451 12 H 4.612932 3.298617 2.186369 1.093013 2.094807 13 H 2.743031 2.097157 1.092701 2.185039 3.300106 14 H 2.214861 1.090713 2.091076 2.712020 3.059575 15 H 1.098528 2.157501 3.248827 4.530678 5.327537 16 H 1.098814 2.157057 3.238846 4.531821 5.022987 17 H 1.095322 2.159381 2.675785 4.146850 5.036582 6 7 8 9 10 6 C 0.000000 7 O 1.428580 0.000000 8 H 1.953093 0.969426 0.000000 9 H 1.104578 2.085644 2.263733 0.000000 10 H 1.102284 2.101185 2.393974 1.775731 0.000000 11 H 2.201508 2.660837 3.519754 2.591302 3.094273 12 H 2.724010 3.782758 4.467533 3.424559 2.379763 13 H 4.611245 5.329872 6.228964 5.324173 4.684812 14 H 4.365865 5.342117 6.128526 4.446354 4.859936 15 H 6.719461 7.670997 8.519630 6.933059 7.028117 16 H 6.494549 7.170126 8.070238 6.773158 7.021342 17 H 6.502840 7.240800 8.165274 6.982546 6.780496 11 12 13 14 15 11 H 0.000000 12 H 3.066707 0.000000 13 H 3.595205 2.558557 0.000000 14 H 2.854800 3.569146 3.058458 0.000000 15 H 5.192327 5.125084 3.501338 2.580731 0.000000 16 H 4.572235 5.384376 3.521993 2.586200 1.760201 17 H 4.918020 4.733766 2.437534 3.113984 1.776221 16 17 16 H 0.000000 17 H 1.774382 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8425331 0.8510583 0.8316428 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.9799124504 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.01D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.002259 -0.006544 -0.000506 Rot= 1.000000 0.000354 -0.000303 -0.000412 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) = -309.825180171 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088847 -0.000172310 -0.000107687 2 6 0.000744615 -0.003498614 0.000962983 3 6 0.000067046 0.006689591 -0.001526567 4 6 -0.003616345 -0.005672700 0.001548346 5 6 0.002630917 0.002460277 -0.000824665 6 6 0.000032344 0.000077269 0.000021580 7 8 -0.000028100 0.000010235 -0.000009618 8 1 -0.000002580 -0.000009769 0.000008726 9 1 -0.000013510 0.000030104 0.000017600 10 1 -0.000011620 -0.000015882 0.000007097 11 1 -0.000030821 0.000010207 0.000004976 12 1 0.000075965 -0.000068058 0.000047569 13 1 0.000050034 0.000016295 -0.000057441 14 1 0.000031124 0.000002143 -0.000127913 15 1 -0.000019200 0.000059063 -0.000004863 16 1 -0.000018440 0.000030932 0.000026110 17 1 0.000019723 0.000051215 0.000013768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689591 RMS 0.001548073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803144 RMS 0.000657594 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 43 out of 51 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= -1.56D-04 DEPred=-1.59D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.5499D+00 4.4537D-01 Trust test= 9.81D-01 RLast= 1.48D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.01285 0.01757 Eigenvalues --- 0.02001 0.02738 0.03302 0.03308 0.06619 Eigenvalues --- 0.06804 0.07118 0.07833 0.11482 0.11607 Eigenvalues --- 0.11874 0.13261 0.13756 0.14197 0.15470 Eigenvalues --- 0.16156 0.16375 0.16795 0.17118 0.17930 Eigenvalues --- 0.19485 0.21730 0.24382 0.31683 0.32694 Eigenvalues --- 0.33484 0.33730 0.33825 0.33894 0.34300 Eigenvalues --- 0.34466 0.34873 0.35064 0.35887 0.36084 Eigenvalues --- 0.38264 0.53765 0.62289 0.634101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01915163D-06 EMin= 2.26528906D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00100089 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83589 0.00008 0.00000 0.00028 0.00028 2.83616 R2 2.07592 0.00004 0.00000 0.00015 0.00015 2.07607 R3 2.07646 -0.00004 -0.00000 -0.00014 -0.00014 2.07632 R4 2.06986 -0.00004 0.00000 -0.00009 -0.00009 2.06977 R5 2.53210 0.00006 -0.00000 0.00006 0.00006 2.53215 R6 2.06115 -0.00002 0.00000 -0.00005 -0.00005 2.06110 R7 2.78118 0.00002 0.00000 -0.00008 -0.00008 2.78110 R8 2.06490 -0.00003 0.00000 -0.00008 -0.00008 2.06482 R9 2.53068 -0.00009 -0.00000 -0.00009 -0.00009 2.53059 R10 2.06550 -0.00008 0.00000 -0.00022 -0.00022 2.06527 R11 2.83064 0.00007 0.00000 0.00024 0.00024 2.83088 R12 2.05876 -0.00003 -0.00000 -0.00008 -0.00008 2.05869 R13 2.69963 0.00000 0.00000 -0.00002 -0.00002 2.69960 R14 2.08735 0.00000 -0.00000 0.00001 0.00001 2.08736 R15 2.08302 -0.00000 0.00000 0.00001 0.00001 2.08302 R16 1.83195 0.00001 -0.00000 0.00001 0.00001 1.83196 A1 1.94200 -0.00004 -0.00000 -0.00034 -0.00034 1.94166 A2 1.94107 -0.00000 0.00000 0.00003 0.00003 1.94111 A3 1.94809 -0.00001 -0.00000 -0.00001 -0.00001 1.94808 A4 1.85812 0.00003 0.00000 0.00030 0.00030 1.85842 A5 1.88706 -0.00001 -0.00000 -0.00030 -0.00030 1.88676 A6 1.88385 0.00003 0.00000 0.00035 0.00035 1.88420 A7 2.18334 0.00004 0.00000 0.00014 0.00014 2.18348 A8 2.03440 -0.00015 -0.00000 -0.00111 -0.00111 2.03329 A9 2.06542 0.00011 0.00000 0.00098 0.00098 2.06640 A10 2.18068 0.00014 0.00000 0.00049 0.00049 2.18117 A11 2.07265 0.00003 0.00000 -0.00088 -0.00088 2.07178 A12 2.02612 -0.00002 -0.00000 0.00039 0.00039 2.02651 A13 2.18287 0.00007 0.00000 0.00013 0.00013 2.18300 A14 2.02775 0.00002 -0.00000 0.00057 0.00057 2.02832 A15 2.06949 0.00004 0.00000 -0.00069 -0.00069 2.06879 A16 2.17051 -0.00016 -0.00000 -0.00086 -0.00086 2.16965 A17 2.09290 0.00007 0.00000 0.00046 0.00046 2.09336 A18 2.01956 0.00009 0.00000 0.00040 0.00040 2.01996 A19 1.89382 -0.00003 -0.00000 -0.00011 -0.00011 1.89371 A20 1.90912 0.00004 0.00000 0.00040 0.00040 1.90951 A21 1.91983 -0.00000 -0.00000 -0.00017 -0.00017 1.91966 A22 1.92309 0.00002 0.00000 0.00023 0.00023 1.92333 A23 1.94770 -0.00002 -0.00000 -0.00026 -0.00026 1.94744 A24 1.87014 -0.00001 0.00000 -0.00008 -0.00008 1.87006 A25 1.87663 0.00002 0.00000 0.00014 0.00014 1.87677 D1 2.12353 -0.00002 -0.00000 -0.00011 -0.00011 2.12341 D2 -1.02498 -0.00002 -0.00000 0.00013 0.00013 -1.02485 D3 -2.09127 -0.00001 -0.00000 0.00006 0.00006 -2.09121 D4 1.04341 -0.00000 -0.00000 0.00031 0.00031 1.04371 D5 0.01376 0.00002 0.00000 0.00052 0.00052 0.01427 D6 -3.13476 0.00003 -0.00000 0.00077 0.00077 -3.13399 D7 -3.12337 -0.00097 -0.00000 -0.00033 -0.00033 -3.12370 D8 -0.07836 0.00095 0.00000 -0.00030 -0.00030 -0.07866 D9 0.02526 -0.00098 -0.00000 -0.00058 -0.00058 0.02468 D10 3.07026 0.00094 0.00000 -0.00054 -0.00054 3.06972 D11 -1.00531 0.00380 0.00000 0.00000 0.00000 -1.00531 D12 2.22195 0.00192 -0.00000 0.00006 0.00006 2.22201 D13 2.23056 0.00193 -0.00000 0.00003 0.00003 2.23058 D14 -0.82537 0.00005 -0.00000 0.00009 0.00008 -0.82528 D15 3.12094 -0.00097 -0.00000 -0.00007 -0.00007 3.12087 D16 0.00261 -0.00097 -0.00000 -0.00028 -0.00028 0.00232 D17 -0.10820 0.00096 0.00000 -0.00007 -0.00007 -0.10827 D18 3.05665 0.00095 0.00000 -0.00028 -0.00028 3.05637 D19 2.23620 -0.00002 -0.00000 0.00018 0.00018 2.23638 D20 -1.94852 0.00001 -0.00000 0.00063 0.00063 -1.94789 D21 0.10108 0.00002 -0.00000 0.00067 0.00067 0.10175 D22 -0.92777 -0.00002 -0.00000 0.00039 0.00039 -0.92738 D23 1.17069 0.00001 -0.00000 0.00084 0.00084 1.17154 D24 -3.06289 0.00002 -0.00000 0.00088 0.00088 -3.06201 D25 2.96952 0.00003 0.00000 0.00051 0.00051 2.97003 D26 0.87976 -0.00002 0.00000 -0.00005 -0.00005 0.87972 D27 -1.19560 -0.00001 -0.00000 0.00007 0.00007 -1.19553 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003526 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-5.197983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558835 -0.201011 -0.029705 2 6 0 0.593593 0.134563 1.432719 3 6 0 -0.459165 0.083999 2.260143 4 6 0 -0.426481 0.434259 3.689175 5 6 0 0.370082 -0.134741 4.602954 6 6 0 0.407242 0.252948 6.049477 7 8 0 0.249666 -0.926989 6.839242 8 1 0 0.431443 -0.687871 7.760965 9 1 0 1.374354 0.736565 6.275115 10 1 0 -0.382873 0.991582 6.262023 11 1 0 1.063749 -0.920463 4.305837 12 1 0 -1.169554 1.161918 4.024994 13 1 0 -1.442251 -0.150481 1.844860 14 1 0 1.559517 0.435594 1.840107 15 1 0 0.888271 0.649990 -0.641429 16 1 0 1.236940 -1.033501 -0.262878 17 1 0 -0.447952 -0.484356 -0.354855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500834 0.000000 3 C 2.522094 1.339958 0.000000 4 C 3.899293 2.494387 1.471694 0.000000 5 C 4.636976 3.189494 2.494847 1.339128 0.000000 6 C 6.097993 4.622034 3.890791 2.509779 1.498036 7 O 6.914121 5.520477 4.742645 3.497583 2.375530 8 H 7.806907 6.383525 5.625656 4.309835 3.206673 9 H 6.426109 4.941740 4.461797 3.165672 2.136319 10 H 6.472630 5.001015 4.104214 2.632880 2.141975 11 H 4.423740 3.096601 2.740999 2.106260 1.089409 12 H 4.613620 3.299096 2.186609 1.092895 2.094240 13 H 2.742425 2.096609 1.092657 2.185225 3.300284 14 H 2.214233 1.090685 2.091679 2.713529 3.061594 15 H 1.098607 2.157450 3.248854 4.530921 5.328027 16 H 1.098742 2.157155 3.239014 4.532109 5.023498 17 H 1.095275 2.159467 2.676074 4.147107 5.036991 6 7 8 9 10 6 C 0.000000 7 O 1.428569 0.000000 8 H 1.953181 0.969430 0.000000 9 H 1.104583 2.085803 2.264034 0.000000 10 H 1.102288 2.101000 2.393846 1.775684 0.000000 11 H 2.201857 2.660998 3.520201 2.592349 3.094398 12 H 2.722324 3.781231 4.465690 3.422782 2.377432 13 H 4.611093 5.330046 6.228949 5.324215 4.683793 14 H 4.368053 5.344501 6.131173 4.449063 4.861619 15 H 6.719915 7.671709 8.520492 6.934144 7.027812 16 H 6.495319 7.171203 8.071576 6.774759 7.021331 17 H 6.503110 7.241383 8.165861 6.983405 6.779802 11 12 13 14 15 11 H 0.000000 12 H 3.066403 0.000000 13 H 3.595736 2.559245 0.000000 14 H 2.857359 3.570588 3.058449 0.000000 15 H 5.193512 5.125643 3.500531 2.579643 0.000000 16 H 4.573394 5.384878 3.521412 2.585506 1.760402 17 H 4.919094 4.734343 2.436976 3.113534 1.776051 16 17 16 H 0.000000 17 H 1.774508 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8508363 0.8508833 0.8315126 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.9737469889 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.01D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.000196 -0.000156 0.000147 Rot= 1.000000 0.000007 -0.000003 0.000047 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) = -309.825180739 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013254 -0.000022906 -0.000044613 2 6 0.000813436 -0.003508316 0.000867520 3 6 0.000109350 0.006685975 -0.001628917 4 6 -0.003555992 -0.005704300 0.001490962 5 6 0.002633302 0.002519067 -0.000701586 6 6 -0.000001874 0.000019768 0.000006025 7 8 0.000001630 -0.000004766 0.000004804 8 1 -0.000000174 -0.000002722 0.000002327 9 1 -0.000003363 0.000000033 0.000004038 10 1 0.000000676 -0.000000822 -0.000007216 11 1 -0.000007172 0.000011284 0.000001319 12 1 0.000004248 -0.000007651 -0.000003547 13 1 -0.000006612 -0.000000137 -0.000007902 14 1 0.000010455 -0.000001734 -0.000007405 15 1 -0.000004260 0.000003949 0.000010537 16 1 -0.000004209 0.000008113 0.000011605 17 1 -0.000002695 0.000005164 0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685975 RMS 0.001548393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003809301 RMS 0.000656771 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 43 out of 51 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= -5.69D-07 DEPred=-5.20D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.33D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01283 0.01757 Eigenvalues --- 0.02005 0.02738 0.03302 0.03344 0.06619 Eigenvalues --- 0.06733 0.07114 0.07804 0.11396 0.11559 Eigenvalues --- 0.11806 0.12755 0.13743 0.14174 0.15376 Eigenvalues --- 0.16249 0.16315 0.16776 0.17115 0.17817 Eigenvalues --- 0.19426 0.21254 0.24319 0.31695 0.32402 Eigenvalues --- 0.33478 0.33731 0.33827 0.33948 0.34344 Eigenvalues --- 0.34444 0.34923 0.34986 0.35914 0.36168 Eigenvalues --- 0.38262 0.53763 0.62598 0.633981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.70740675D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08211 -0.08211 Iteration 1 RMS(Cart)= 0.00022772 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00002 0.00002 0.00006 0.00008 2.83625 R2 2.07607 -0.00000 0.00001 -0.00002 -0.00001 2.07606 R3 2.07632 -0.00001 -0.00001 -0.00003 -0.00004 2.07628 R4 2.06977 0.00000 -0.00001 0.00001 0.00000 2.06977 R5 2.53215 -0.00000 0.00000 -0.00001 -0.00001 2.53215 R6 2.06110 0.00001 -0.00000 0.00002 0.00002 2.06111 R7 2.78110 -0.00000 -0.00001 -0.00001 -0.00001 2.78108 R8 2.06482 0.00001 -0.00001 0.00003 0.00002 2.06485 R9 2.53059 0.00001 -0.00001 0.00003 0.00002 2.53061 R10 2.06527 -0.00001 -0.00002 -0.00001 -0.00003 2.06524 R11 2.83088 0.00001 0.00002 0.00003 0.00005 2.83092 R12 2.05869 -0.00001 -0.00001 -0.00004 -0.00004 2.05864 R13 2.69960 0.00001 -0.00000 0.00003 0.00003 2.69964 R14 2.08736 -0.00000 0.00000 -0.00001 -0.00001 2.08735 R15 2.08302 -0.00000 0.00000 -0.00001 -0.00001 2.08301 R16 1.83196 0.00000 0.00000 0.00000 0.00000 1.83196 A1 1.94166 -0.00001 -0.00003 -0.00009 -0.00012 1.94155 A2 1.94111 -0.00001 0.00000 -0.00006 -0.00005 1.94105 A3 1.94808 -0.00000 -0.00000 0.00001 0.00001 1.94809 A4 1.85842 0.00001 0.00002 0.00006 0.00008 1.85851 A5 1.88676 0.00000 -0.00003 0.00002 -0.00000 1.88676 A6 1.88420 0.00001 0.00003 0.00006 0.00009 1.88429 A7 2.18348 0.00001 0.00001 0.00002 0.00003 2.18351 A8 2.03329 -0.00001 -0.00009 -0.00004 -0.00013 2.03315 A9 2.06640 0.00001 0.00008 0.00003 0.00011 2.06651 A10 2.18117 0.00005 0.00004 0.00002 0.00006 2.18122 A11 2.07178 0.00014 -0.00007 -0.00001 -0.00009 2.07169 A12 2.02651 -0.00004 0.00003 -0.00001 0.00002 2.02653 A13 2.18300 0.00005 0.00001 0.00004 0.00005 2.18305 A14 2.02832 -0.00004 0.00005 -0.00008 -0.00003 2.02829 A15 2.06879 0.00013 -0.00006 0.00003 -0.00002 2.06877 A16 2.16965 -0.00003 -0.00007 -0.00010 -0.00017 2.16947 A17 2.09336 0.00001 0.00004 0.00003 0.00007 2.09343 A18 2.01996 0.00002 0.00003 0.00007 0.00010 2.02006 A19 1.89371 0.00000 -0.00001 0.00001 -0.00000 1.89371 A20 1.90951 0.00001 0.00003 0.00005 0.00009 1.90960 A21 1.91966 -0.00001 -0.00001 -0.00007 -0.00009 1.91957 A22 1.92333 -0.00000 0.00002 -0.00003 -0.00001 1.92331 A23 1.94744 0.00000 -0.00002 0.00004 0.00002 1.94746 A24 1.87006 -0.00000 -0.00001 0.00001 -0.00000 1.87005 A25 1.87677 0.00001 0.00001 0.00002 0.00003 1.87680 D1 2.12341 -0.00000 -0.00001 0.00008 0.00007 2.12348 D2 -1.02485 -0.00000 0.00001 -0.00000 0.00001 -1.02484 D3 -2.09121 -0.00000 0.00001 0.00006 0.00006 -2.09115 D4 1.04371 -0.00000 0.00003 -0.00002 0.00000 1.04371 D5 0.01427 0.00000 0.00004 0.00010 0.00015 0.01442 D6 -3.13399 0.00000 0.00006 0.00002 0.00008 -3.13391 D7 -3.12370 -0.00096 -0.00003 0.00010 0.00007 -3.12363 D8 -0.07866 0.00096 -0.00002 -0.00004 -0.00007 -0.07873 D9 0.02468 -0.00096 -0.00005 0.00018 0.00014 0.02481 D10 3.06972 0.00096 -0.00004 0.00004 -0.00001 3.06972 D11 -1.00531 0.00381 0.00000 0.00000 0.00000 -1.00531 D12 2.22201 0.00192 0.00000 0.00013 0.00014 2.22214 D13 2.23058 0.00193 0.00000 0.00014 0.00015 2.23073 D14 -0.82528 0.00004 0.00001 0.00027 0.00028 -0.82500 D15 3.12087 -0.00096 -0.00001 0.00010 0.00009 3.12096 D16 0.00232 -0.00096 -0.00002 0.00016 0.00013 0.00246 D17 -0.10827 0.00096 -0.00001 -0.00004 -0.00005 -0.10832 D18 3.05637 0.00096 -0.00002 0.00002 -0.00000 3.05636 D19 2.23638 0.00000 0.00001 -0.00001 0.00001 2.23639 D20 -1.94789 0.00000 0.00005 -0.00001 0.00004 -1.94784 D21 0.10175 0.00000 0.00006 -0.00002 0.00004 0.10179 D22 -0.92738 -0.00000 0.00003 -0.00007 -0.00003 -0.92742 D23 1.17154 0.00000 0.00007 -0.00007 0.00000 1.17154 D24 -3.06201 -0.00000 0.00007 -0.00007 -0.00000 -3.06201 D25 2.97003 0.00001 0.00004 0.00004 0.00008 2.97011 D26 0.87972 -0.00000 -0.00000 -0.00001 -0.00002 0.87970 D27 -1.19553 -0.00000 0.00001 -0.00002 -0.00002 -1.19554 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.560044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.34 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4717 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0927 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3391 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0929 -DE/DX = 0.0 ! ! R11 R(5,6) 1.498 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4286 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1046 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2492 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2171 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6169 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4797 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1033 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9565 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1041 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4988 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.396 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9716 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 118.704 -DE/DX = 0.0001 ! ! A12 A(4,3,13) 116.1105 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.0767 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.2142 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.5332 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 124.3117 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.941 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7352 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5018 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4071 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9884 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1984 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5802 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1463 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5308 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.6627 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.7195 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.8174 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.8004 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.8178 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.5644 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.9748 -DE/DX = -0.001 ! ! D8 D(1,2,3,13) -4.5067 -DE/DX = 0.001 ! ! D9 D(14,2,3,4) 1.414 -DE/DX = -0.001 ! ! D10 D(14,2,3,13) 175.8821 -DE/DX = 0.001 ! ! D11 D(2,3,4,5) -57.6001 -DE/DX = 0.0038 ! ! D12 D(2,3,4,12) 127.3117 -DE/DX = 0.0019 ! ! D13 D(13,3,4,5) 127.803 -DE/DX = 0.0019 ! ! D14 D(13,3,4,12) -47.2852 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.8126 -DE/DX = -0.001 ! ! D16 D(3,4,5,11) 0.1332 -DE/DX = -0.001 ! ! D17 D(12,4,5,6) -6.2035 -DE/DX = 0.001 ! ! D18 D(12,4,5,11) 175.1171 -DE/DX = 0.001 ! ! D19 D(4,5,6,7) 128.1352 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.6056 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.8301 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.1351 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 67.1241 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.4402 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1699 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.4041 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.4987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02362709 RMS(Int)= 0.01083739 Iteration 2 RMS(Cart)= 0.00044232 RMS(Int)= 0.01083445 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.01083445 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083445 Iteration 1 RMS(Cart)= 0.01180622 RMS(Int)= 0.00547932 Iteration 2 RMS(Cart)= 0.00593943 RMS(Int)= 0.00612546 Iteration 3 RMS(Cart)= 0.00299683 RMS(Int)= 0.00685818 Iteration 4 RMS(Cart)= 0.00151425 RMS(Int)= 0.00730158 Iteration 5 RMS(Cart)= 0.00076567 RMS(Int)= 0.00754089 Iteration 6 RMS(Cart)= 0.00038729 RMS(Int)= 0.00766540 Iteration 7 RMS(Cart)= 0.00019594 RMS(Int)= 0.00772923 Iteration 8 RMS(Cart)= 0.00009914 RMS(Int)= 0.00776174 Iteration 9 RMS(Cart)= 0.00005016 RMS(Int)= 0.00777824 Iteration 10 RMS(Cart)= 0.00002538 RMS(Int)= 0.00778660 Iteration 11 RMS(Cart)= 0.00001284 RMS(Int)= 0.00779083 Iteration 12 RMS(Cart)= 0.00000650 RMS(Int)= 0.00779298 Iteration 13 RMS(Cart)= 0.00000329 RMS(Int)= 0.00779406 Iteration 14 RMS(Cart)= 0.00000166 RMS(Int)= 0.00779461 Iteration 15 RMS(Cart)= 0.00000084 RMS(Int)= 0.00779489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573323 -0.209506 -0.011630 2 6 0 0.586731 0.121841 1.452167 3 6 0 -0.487748 0.118261 2.252944 4 6 0 -0.469987 0.427498 3.691723 5 6 0 0.360936 -0.120793 4.587490 6 6 0 0.406376 0.254414 6.037096 7 8 0 0.304042 -0.937942 6.817447 8 1 0 0.491192 -0.701021 7.738666 9 1 0 1.358661 0.770929 6.252909 10 1 0 -0.406784 0.961703 6.268827 11 1 0 1.078042 -0.877852 4.272008 12 1 0 -1.215032 1.147573 4.039286 13 1 0 -1.467381 -0.099583 1.820697 14 1 0 1.555094 0.377604 1.884250 15 1 0 0.956717 0.626591 -0.612587 16 1 0 1.218276 -1.071921 -0.229919 17 1 0 -0.437043 -0.445791 -0.362628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500891 0.000000 3 C 2.522221 1.340060 0.000000 4 C 3.899884 2.495134 1.471743 0.000000 5 C 4.604876 3.152793 2.495499 1.339199 0.000000 6 C 6.068788 4.590390 3.890733 2.509730 1.498067 7 O 6.873095 5.476248 4.751546 3.497671 2.375643 8 H 7.766300 6.340844 5.632290 4.309892 3.206796 9 H 6.389246 4.905539 4.453641 3.165687 2.136409 10 H 6.463473 4.989254 4.104298 2.632647 2.141982 11 H 4.364744 3.031877 2.742364 2.106434 1.089453 12 H 4.631393 3.315368 2.186194 1.092886 2.095938 13 H 2.744810 2.098624 1.092692 2.184799 3.316374 14 H 2.214257 1.090797 2.091984 2.714849 2.996985 15 H 1.098726 2.157515 3.249022 4.538966 5.287186 16 H 1.098806 2.157158 3.239083 4.525237 4.984687 17 H 1.095385 2.159583 2.676181 4.147467 5.024546 6 7 8 9 10 6 C 0.000000 7 O 1.428682 0.000000 8 H 1.953302 0.969433 0.000000 9 H 1.104631 2.085945 2.264203 0.000000 10 H 1.102355 2.101169 2.394043 1.775794 0.000000 11 H 2.201975 2.661192 3.520423 2.592526 3.094504 12 H 2.723590 3.791456 4.473691 3.415536 2.378795 13 H 4.627559 5.367337 6.262595 5.328115 4.694364 14 H 4.310553 5.256637 6.047273 4.390726 4.838869 15 H 6.682790 7.620969 8.468925 6.878767 7.023197 16 H 6.457075 7.107682 8.010278 6.741132 7.000724 17 H 6.492928 7.234978 8.158292 6.962061 6.779244 11 12 13 14 15 11 H 0.000000 12 H 3.068338 0.000000 13 H 3.618537 2.557580 0.000000 14 H 2.739551 3.593137 3.060573 0.000000 15 H 5.112469 5.160217 3.510620 2.579582 0.000000 16 H 4.508290 5.391962 3.516138 2.585397 1.760623 17 H 4.895101 4.745621 2.438928 3.113687 1.776245 16 17 16 H 0.000000 17 H 1.774748 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.4439092 0.8613653 0.8370383 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.2559641781 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.83D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.019666 0.000976 -0.003261 Rot= 0.999988 -0.000268 -0.001393 -0.004623 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) = -309.825920512 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092877 0.000287764 -0.000031925 2 6 0.000575789 -0.002781597 0.000437975 3 6 -0.000229886 0.001791685 0.000445151 4 6 -0.000915353 -0.001324975 -0.000574611 5 6 0.001992555 0.002019259 -0.000155179 6 6 -0.000224698 -0.000248497 -0.000141781 7 8 0.000043020 0.000070295 0.000070504 8 1 -0.000006788 -0.000005387 0.000032171 9 1 0.000001748 -0.000018158 -0.000057571 10 1 0.000056636 -0.000046617 -0.000002581 11 1 -0.000313351 -0.000267325 0.000107450 12 1 -0.000863944 -0.001300906 0.000423972 13 1 0.000068060 0.001493530 -0.000500625 14 1 -0.000143150 0.000385428 -0.000122415 15 1 -0.000022947 -0.000094907 -0.000032896 16 1 -0.000012000 0.000036485 0.000076276 17 1 0.000087186 0.000003923 0.000026085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781597 RMS 0.000747016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996865 RMS 0.000434111 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 44 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01286 0.01756 Eigenvalues --- 0.02002 0.02727 0.03302 0.03344 0.06619 Eigenvalues --- 0.06733 0.07115 0.07804 0.11401 0.11563 Eigenvalues --- 0.11808 0.12758 0.13747 0.14175 0.15376 Eigenvalues --- 0.16249 0.16313 0.16775 0.17115 0.17815 Eigenvalues --- 0.19424 0.21253 0.24319 0.31695 0.32402 Eigenvalues --- 0.33480 0.33732 0.33827 0.33949 0.34344 Eigenvalues --- 0.34446 0.34923 0.34987 0.35919 0.36168 Eigenvalues --- 0.38261 0.53763 0.62597 0.633981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.70766456D-04 EMin= 2.26659608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01861942 RMS(Int)= 0.00032363 Iteration 2 RMS(Cart)= 0.00056336 RMS(Int)= 0.00009480 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009480 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000350 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83627 -0.00009 0.00000 -0.00054 -0.00054 2.83573 R2 2.07629 -0.00006 0.00000 -0.00020 -0.00020 2.07610 R3 2.07644 -0.00005 0.00000 -0.00005 -0.00005 2.07639 R4 2.06998 -0.00009 0.00000 -0.00022 -0.00022 2.06976 R5 2.53235 0.00010 0.00000 0.00120 0.00120 2.53354 R6 2.06131 -0.00009 0.00000 -0.00020 -0.00020 2.06111 R7 2.78119 -0.00053 0.00000 -0.00430 -0.00430 2.77690 R8 2.06489 -0.00016 0.00000 -0.00058 -0.00058 2.06430 R9 2.53072 0.00025 0.00000 0.00137 0.00137 2.53209 R10 2.06526 -0.00013 0.00000 -0.00062 -0.00062 2.06463 R11 2.83094 -0.00016 0.00000 -0.00077 -0.00077 2.83017 R12 2.05877 -0.00005 0.00000 -0.00011 -0.00011 2.05866 R13 2.69982 -0.00000 0.00000 -0.00006 -0.00006 2.69976 R14 2.08745 -0.00002 0.00000 0.00004 0.00004 2.08749 R15 2.08315 -0.00007 0.00000 -0.00014 -0.00014 2.08301 R16 1.83196 0.00003 0.00000 0.00003 0.00003 1.83199 A1 1.94156 0.00014 0.00000 0.00044 0.00044 1.94200 A2 1.94097 -0.00013 0.00000 -0.00034 -0.00034 1.94063 A3 1.94806 0.00001 0.00000 0.00017 0.00017 1.94823 A4 1.85854 -0.00001 0.00000 -0.00022 -0.00022 1.85831 A5 1.88677 -0.00004 0.00000 0.00026 0.00026 1.88703 A6 1.88435 0.00003 0.00000 -0.00033 -0.00033 1.88402 A7 2.18346 -0.00000 0.00000 -0.00003 -0.00004 2.18342 A8 2.03311 0.00000 0.00000 -0.00017 -0.00018 2.03294 A9 2.06660 0.00000 0.00000 0.00023 0.00023 2.06683 A10 2.18211 -0.00008 0.00000 0.00139 0.00108 2.18319 A11 2.07487 -0.00024 0.00000 -0.00322 -0.00353 2.07134 A12 2.02576 0.00032 0.00000 0.00055 0.00023 2.02599 A13 2.18384 -0.00004 0.00000 0.00179 0.00147 2.18531 A14 2.02764 0.00024 0.00000 -0.00020 -0.00052 2.02711 A15 2.07147 -0.00020 0.00000 -0.00254 -0.00286 2.06861 A16 2.16944 0.00002 0.00000 -0.00018 -0.00018 2.16925 A17 2.09349 0.00000 0.00000 0.00041 0.00041 2.09390 A18 2.02005 -0.00002 0.00000 -0.00016 -0.00016 2.01988 A19 1.89371 0.00024 0.00000 0.00070 0.00070 1.89441 A20 1.90955 -0.00012 0.00000 -0.00002 -0.00002 1.90953 A21 1.91956 -0.00003 0.00000 -0.00001 -0.00001 1.91956 A22 1.92333 -0.00005 0.00000 -0.00037 -0.00037 1.92297 A23 1.94747 -0.00006 0.00000 0.00002 0.00002 1.94749 A24 1.87008 0.00003 0.00000 -0.00034 -0.00034 1.86974 A25 1.87679 0.00003 0.00000 -0.00004 -0.00004 1.87676 D1 2.12349 -0.00008 0.00000 0.00068 0.00068 2.12416 D2 -1.02484 0.00013 0.00000 0.00462 0.00462 -1.02022 D3 -2.09115 -0.00009 0.00000 0.00047 0.00047 -2.09068 D4 1.04371 0.00012 0.00000 0.00441 0.00441 1.04812 D5 0.01442 -0.00014 0.00000 -0.00008 -0.00008 0.01434 D6 -3.13391 0.00007 0.00000 0.00386 0.00386 -3.13005 D7 3.12783 -0.00020 0.00000 0.01906 0.01903 -3.13632 D8 -0.04700 0.00017 0.00000 -0.02938 -0.02934 -0.07634 D9 -0.00691 -0.00041 0.00000 0.01506 0.01502 0.00811 D10 3.10144 -0.00004 0.00000 -0.03339 -0.03335 3.06809 D11 -0.87965 0.00200 0.00000 0.00000 0.00000 -0.87965 D12 2.28561 0.00170 0.00000 0.04816 0.04817 2.33377 D13 2.29435 0.00164 0.00000 0.04729 0.04731 2.34166 D14 -0.82358 0.00135 0.00000 0.09545 0.09548 -0.72810 D15 3.08922 -0.00016 0.00000 0.01943 0.01940 3.10862 D16 -0.02928 -0.00037 0.00000 0.01556 0.01553 -0.01375 D17 -0.07658 0.00015 0.00000 -0.02981 -0.02979 -0.10636 D18 3.08810 -0.00006 0.00000 -0.03368 -0.03365 3.05446 D19 2.23639 -0.00007 0.00000 0.00269 0.00269 2.23909 D20 -1.94784 -0.00007 0.00000 0.00266 0.00266 -1.94519 D21 0.10179 -0.00013 0.00000 0.00222 0.00222 0.10402 D22 -0.92741 0.00013 0.00000 0.00642 0.00642 -0.92100 D23 1.17154 0.00013 0.00000 0.00638 0.00638 1.17792 D24 -3.06201 0.00008 0.00000 0.00595 0.00595 -3.05606 D25 2.97010 -0.00003 0.00000 -0.00053 -0.00053 2.96957 D26 0.87974 0.00001 0.00000 -0.00071 -0.00071 0.87902 D27 -1.19556 0.00004 0.00000 -0.00006 -0.00006 -1.19562 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.070334 0.001800 NO RMS Displacement 0.018440 0.001200 NO Predicted change in Energy=-1.382506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569459 -0.210779 -0.015197 2 6 0 0.591641 0.108210 1.450945 3 6 0 -0.480878 0.111955 2.255399 4 6 0 -0.459796 0.430492 3.689774 5 6 0 0.371833 -0.112024 4.589481 6 6 0 0.402577 0.257572 6.040496 7 8 0 0.312669 -0.938863 6.816063 8 1 0 0.491020 -0.702542 7.739195 9 1 0 1.345900 0.786909 6.264545 10 1 0 -0.421897 0.952333 6.269796 11 1 0 1.097735 -0.861795 4.276921 12 1 0 -1.232665 1.117886 4.041691 13 1 0 -1.465945 -0.062364 1.816587 14 1 0 1.563985 0.351476 1.881038 15 1 0 0.962382 0.624603 -0.610779 16 1 0 1.202172 -1.079960 -0.242164 17 1 0 -0.444776 -0.431105 -0.365047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500605 0.000000 3 C 2.522493 1.340694 0.000000 4 C 3.898385 2.494343 1.469470 0.000000 5 C 4.609975 3.153923 2.495040 1.339926 0.000000 6 C 6.076069 4.595872 3.889557 2.509877 1.497661 7 O 6.874748 5.473453 4.746956 3.499359 2.375885 8 H 7.770365 6.341099 5.628500 4.311105 3.206807 9 H 6.405732 4.919379 4.457122 3.164967 2.136054 10 H 6.468133 4.996112 4.101840 2.632540 2.141569 11 H 4.373234 3.030377 2.743494 2.107285 1.089397 12 H 4.633717 3.325583 2.183556 1.092557 2.094556 13 H 2.742321 2.096771 1.092382 2.182676 3.326986 14 H 2.213802 1.090693 2.092602 2.715412 2.995284 15 H 1.098622 2.157502 3.249736 4.533765 5.285270 16 H 1.098779 2.156643 3.239002 4.528105 4.997115 17 H 1.095268 2.159363 2.676370 4.145377 5.031502 6 7 8 9 10 6 C 0.000000 7 O 1.428651 0.000000 8 H 1.953259 0.969447 0.000000 9 H 1.104651 2.085672 2.263599 0.000000 10 H 1.102283 2.101099 2.393985 1.775527 0.000000 11 H 2.201460 2.658855 3.518637 2.594313 3.093847 12 H 2.722017 3.783571 4.467279 3.420471 2.376806 13 H 4.629810 5.378335 6.270313 5.330297 4.685159 14 H 4.319581 5.252166 6.048158 4.410476 4.854478 15 H 6.684875 7.617384 8.467913 6.887925 7.026090 16 H 6.473033 7.115454 8.021862 6.770754 7.012377 17 H 6.497943 7.238777 8.162606 6.974351 6.777578 11 12 13 14 15 11 H 0.000000 12 H 3.066795 0.000000 13 H 3.642086 2.529525 0.000000 14 H 2.725743 3.616221 3.058741 0.000000 15 H 5.110510 5.167884 3.501542 2.577921 0.000000 16 H 4.525553 5.395402 3.520341 2.586098 1.760373 17 H 4.910469 4.737033 2.436859 3.113271 1.776231 16 17 16 H 0.000000 17 H 1.774415 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.4786868 0.8608682 0.8363158 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.2565189061 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.82D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.002855 -0.006702 -0.000017 Rot= 1.000000 0.000387 -0.000268 -0.000164 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) = -309.826054076 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015591 0.000013275 0.000032210 2 6 0.000470772 -0.002865971 0.000617311 3 6 0.000254098 0.005503407 -0.001260976 4 6 -0.002793425 -0.004786888 0.001118511 5 6 0.001936059 0.002195621 -0.000497028 6 6 -0.000003140 -0.000032184 -0.000021094 7 8 -0.000002082 0.000005519 0.000001331 8 1 0.000000881 -0.000000035 -0.000000599 9 1 0.000008381 0.000008447 0.000002008 10 1 -0.000000773 0.000003644 0.000003687 11 1 0.000014719 -0.000006204 0.000013129 12 1 0.000057312 -0.000000757 0.000055212 13 1 0.000063523 -0.000028609 -0.000037124 14 1 -0.000002193 0.000000147 -0.000006963 15 1 0.000004889 -0.000001769 -0.000010821 16 1 0.000004107 -0.000005926 -0.000011899 17 1 0.000002464 -0.000001718 0.000003104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005503407 RMS 0.001264600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003035708 RMS 0.000523908 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 44 out of 51 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= -1.34D-04 DEPred=-1.38D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.5499D+00 4.1478D-01 Trust test= 9.66D-01 RLast= 1.38D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.01334 0.01757 Eigenvalues --- 0.02007 0.02734 0.03302 0.03342 0.06618 Eigenvalues --- 0.06731 0.07116 0.07802 0.11390 0.11553 Eigenvalues --- 0.11804 0.12750 0.13744 0.14176 0.15380 Eigenvalues --- 0.16251 0.16313 0.16776 0.17115 0.17818 Eigenvalues --- 0.19427 0.21254 0.24314 0.31695 0.32400 Eigenvalues --- 0.33483 0.33733 0.33827 0.33953 0.34344 Eigenvalues --- 0.34448 0.34922 0.34988 0.35923 0.36163 Eigenvalues --- 0.38262 0.53763 0.62598 0.633971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17266353D-07 EMin= 2.26681941D-03 Quartic linear search produced a step of -0.01659. Iteration 1 RMS(Cart)= 0.00057199 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83573 -0.00001 0.00001 -0.00002 -0.00001 2.83572 R2 2.07610 0.00001 0.00000 0.00001 0.00002 2.07611 R3 2.07639 0.00001 0.00000 0.00002 0.00002 2.07641 R4 2.06976 -0.00000 0.00000 -0.00001 -0.00001 2.06975 R5 2.53354 0.00001 -0.00002 0.00004 0.00002 2.53356 R6 2.06111 -0.00000 0.00000 -0.00002 -0.00001 2.06110 R7 2.77690 0.00008 0.00007 0.00013 0.00020 2.77709 R8 2.06430 -0.00004 0.00001 -0.00012 -0.00011 2.06419 R9 2.53209 -0.00000 -0.00002 0.00003 0.00001 2.53210 R10 2.06463 -0.00002 0.00001 -0.00008 -0.00007 2.06456 R11 2.83017 -0.00002 0.00001 -0.00003 -0.00002 2.83015 R12 2.05866 0.00001 0.00000 0.00002 0.00002 2.05868 R13 2.69976 -0.00000 0.00000 -0.00003 -0.00003 2.69973 R14 2.08749 0.00001 -0.00000 0.00004 0.00003 2.08752 R15 2.08301 0.00000 0.00000 0.00001 0.00001 2.08303 R16 1.83199 -0.00000 -0.00000 -0.00000 -0.00000 1.83199 A1 1.94200 0.00001 -0.00001 0.00007 0.00006 1.94207 A2 1.94063 0.00001 0.00001 0.00005 0.00005 1.94068 A3 1.94823 -0.00001 -0.00000 -0.00003 -0.00003 1.94820 A4 1.85831 -0.00001 0.00000 -0.00006 -0.00006 1.85825 A5 1.88703 -0.00000 -0.00000 -0.00000 -0.00001 1.88702 A6 1.88402 -0.00000 0.00001 -0.00003 -0.00002 1.88399 A7 2.18342 -0.00002 0.00000 -0.00013 -0.00013 2.18329 A8 2.03294 0.00001 0.00000 -0.00001 -0.00001 2.03293 A9 2.06683 0.00002 -0.00000 0.00014 0.00013 2.06696 A10 2.18319 0.00002 -0.00002 -0.00022 -0.00024 2.18295 A11 2.07134 0.00004 0.00006 -0.00044 -0.00037 2.07097 A12 2.02599 0.00004 -0.00000 0.00068 0.00068 2.02667 A13 2.18531 0.00002 -0.00002 -0.00018 -0.00020 2.18511 A14 2.02711 0.00005 0.00001 0.00068 0.00070 2.02781 A15 2.06861 0.00002 0.00005 -0.00050 -0.00045 2.06816 A16 2.16925 0.00000 0.00000 -0.00003 -0.00002 2.16923 A17 2.09390 0.00002 -0.00001 0.00017 0.00016 2.09407 A18 2.01988 -0.00002 0.00000 -0.00014 -0.00014 2.01974 A19 1.89441 0.00001 -0.00001 0.00004 0.00003 1.89444 A20 1.90953 -0.00000 0.00000 -0.00001 -0.00001 1.90952 A21 1.91956 0.00000 0.00000 0.00001 0.00001 1.91957 A22 1.92297 0.00000 0.00001 0.00000 0.00001 1.92298 A23 1.94749 -0.00000 -0.00000 -0.00001 -0.00001 1.94748 A24 1.86974 -0.00000 0.00001 -0.00004 -0.00004 1.86970 A25 1.87676 -0.00000 0.00000 0.00000 0.00000 1.87676 D1 2.12416 -0.00000 -0.00001 -0.00015 -0.00016 2.12400 D2 -1.02022 0.00000 -0.00008 0.00008 0.00000 -1.02022 D3 -2.09068 0.00000 -0.00001 -0.00015 -0.00016 -2.09085 D4 1.04812 0.00000 -0.00007 0.00008 0.00000 1.04812 D5 0.01434 -0.00000 0.00000 -0.00018 -0.00018 0.01416 D6 -3.13005 -0.00000 -0.00006 0.00005 -0.00001 -3.13006 D7 -3.13632 -0.00077 -0.00032 -0.00014 -0.00046 -3.13678 D8 -0.07634 0.00077 0.00049 0.00013 0.00062 -0.07573 D9 0.00811 -0.00078 -0.00025 -0.00038 -0.00062 0.00749 D10 3.06809 0.00077 0.00055 -0.00010 0.00045 3.06854 D11 -0.87965 0.00304 -0.00000 0.00000 0.00000 -0.87965 D12 2.33377 0.00152 -0.00080 -0.00005 -0.00085 2.33293 D13 2.34166 0.00152 -0.00078 -0.00022 -0.00100 2.34066 D14 -0.72810 0.00001 -0.00158 -0.00027 -0.00185 -0.72995 D15 3.10862 -0.00077 -0.00032 0.00001 -0.00031 3.10831 D16 -0.01375 -0.00077 -0.00026 -0.00015 -0.00041 -0.01416 D17 -0.10636 0.00078 0.00049 0.00010 0.00060 -0.10577 D18 3.05446 0.00078 0.00056 -0.00006 0.00050 3.05495 D19 2.23909 -0.00000 -0.00004 -0.00010 -0.00014 2.23894 D20 -1.94519 0.00000 -0.00004 -0.00007 -0.00012 -1.94530 D21 0.10402 -0.00000 -0.00004 -0.00013 -0.00016 0.10386 D22 -0.92100 -0.00000 -0.00011 0.00006 -0.00004 -0.92104 D23 1.17792 0.00000 -0.00011 0.00009 -0.00002 1.17790 D24 -3.05606 -0.00000 -0.00010 0.00003 -0.00006 -3.05613 D25 2.96957 -0.00000 0.00001 -0.00017 -0.00016 2.96941 D26 0.87902 -0.00000 0.00001 -0.00018 -0.00017 0.87886 D27 -1.19562 0.00000 0.00000 -0.00012 -0.00012 -1.19574 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.510065D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5006 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3407 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4695 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3399 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0926 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4977 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4287 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2686 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.19 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6253 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4736 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1188 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9461 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.1008 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4786 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.4204 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0875 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6792 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.0807 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.2091 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.145 -DE/DX = 0.0001 ! ! A15 A(5,4,12) 118.5225 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2891 -DE/DX = 0.0 ! ! A17 A(4,5,11) 119.9717 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.7308 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5418 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4079 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9825 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1779 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5827 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1282 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5302 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.7055 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.4545 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.7874 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 60.0526 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.8216 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.3384 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.6981 -DE/DX = -0.0008 ! ! D8 D(1,2,3,13) -4.3742 -DE/DX = 0.0008 ! ! D9 D(14,2,3,4) 0.4647 -DE/DX = -0.0008 ! ! D10 D(14,2,3,13) 175.7886 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -50.4001 -DE/DX = 0.003 ! ! D12 D(2,3,4,12) 133.7154 -DE/DX = 0.0015 ! ! D13 D(13,3,4,5) 134.1672 -DE/DX = 0.0015 ! ! D14 D(13,3,4,12) -41.7173 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.1107 -DE/DX = -0.0008 ! ! D16 D(3,4,5,11) -0.7877 -DE/DX = -0.0008 ! ! D17 D(12,4,5,6) -6.0942 -DE/DX = 0.0008 ! ! D18 D(12,4,5,11) 175.0074 -DE/DX = 0.0008 ! ! D19 D(4,5,6,7) 128.2901 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.4509 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.9598 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.7692 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 67.4897 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.0995 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.1437 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.3643 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.5039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02289591 RMS(Int)= 0.01083722 Iteration 2 RMS(Cart)= 0.00045359 RMS(Int)= 0.01083431 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.01083431 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083431 Iteration 1 RMS(Cart)= 0.01143478 RMS(Int)= 0.00547833 Iteration 2 RMS(Cart)= 0.00575109 RMS(Int)= 0.00612412 Iteration 3 RMS(Cart)= 0.00290095 RMS(Int)= 0.00685653 Iteration 4 RMS(Cart)= 0.00146533 RMS(Int)= 0.00729962 Iteration 5 RMS(Cart)= 0.00074068 RMS(Int)= 0.00753869 Iteration 6 RMS(Cart)= 0.00037452 RMS(Int)= 0.00766304 Iteration 7 RMS(Cart)= 0.00018941 RMS(Int)= 0.00772676 Iteration 8 RMS(Cart)= 0.00009580 RMS(Int)= 0.00775919 Iteration 9 RMS(Cart)= 0.00004845 RMS(Int)= 0.00777565 Iteration 10 RMS(Cart)= 0.00002451 RMS(Int)= 0.00778399 Iteration 11 RMS(Cart)= 0.00001240 RMS(Int)= 0.00778821 Iteration 12 RMS(Cart)= 0.00000627 RMS(Int)= 0.00779035 Iteration 13 RMS(Cart)= 0.00000317 RMS(Int)= 0.00779143 Iteration 14 RMS(Cart)= 0.00000160 RMS(Int)= 0.00779198 Iteration 15 RMS(Cart)= 0.00000081 RMS(Int)= 0.00779225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582176 -0.218647 0.001746 2 6 0 0.584951 0.095224 1.469163 3 6 0 -0.504869 0.146153 2.248549 4 6 0 -0.499566 0.421906 3.692074 5 6 0 0.363775 -0.098033 4.575174 6 6 0 0.400664 0.258677 6.029262 7 8 0 0.365342 -0.947605 6.794056 8 1 0 0.547590 -0.713621 7.717021 9 1 0 1.326929 0.820345 6.246002 10 1 0 -0.445629 0.920428 6.276405 11 1 0 1.112555 -0.817563 4.245685 12 1 0 -1.274073 1.101356 4.055535 13 1 0 -1.485152 -0.011862 1.793257 14 1 0 1.557284 0.292598 1.922411 15 1 0 1.026638 0.599443 -0.581722 16 1 0 1.179618 -1.115392 -0.213732 17 1 0 -0.432817 -0.391401 -0.372141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500611 0.000000 3 C 2.522473 1.340800 0.000000 4 C 3.898588 2.494841 1.469636 0.000000 5 C 4.580228 3.119867 2.495466 1.339985 0.000000 6 C 6.049109 4.566747 3.889272 2.509881 1.497656 7 O 6.834755 5.430489 4.755545 3.499418 2.375966 8 H 7.731213 6.300108 5.634808 4.311167 3.206858 9 H 6.373766 4.888203 4.448556 3.165026 2.136059 10 H 6.459505 4.985241 4.102027 2.632527 2.141631 11 H 4.318682 2.969953 2.744696 2.107534 1.089476 12 H 4.649868 3.340298 2.183869 1.092528 2.095496 13 H 2.743377 2.098054 1.092343 2.182897 3.341410 14 H 2.213856 1.090790 2.092914 2.716442 2.934997 15 H 1.098750 2.157650 3.249834 4.541602 5.245897 16 H 1.098872 2.156700 3.239108 4.520869 4.963289 17 H 1.095376 2.159411 2.676223 4.145330 5.019616 6 7 8 9 10 6 C 0.000000 7 O 1.428732 0.000000 8 H 1.953326 0.969447 0.000000 9 H 1.104724 2.085824 2.263696 0.000000 10 H 1.102363 2.101234 2.394154 1.775642 0.000000 11 H 2.201415 2.658841 3.518546 2.594218 3.093925 12 H 2.722214 3.792812 4.474269 3.412085 2.377250 13 H 4.644699 5.413681 6.302022 5.331727 4.695571 14 H 4.266748 5.166406 5.967367 4.361768 4.833538 15 H 6.649291 7.565235 8.415626 6.837894 7.021717 16 H 6.439705 7.056932 7.966035 6.745142 6.993415 17 H 6.488085 7.231929 8.154726 6.954484 6.776740 11 12 13 14 15 11 H 0.000000 12 H 3.068289 0.000000 13 H 3.662190 2.530160 0.000000 14 H 2.613014 3.636054 3.060359 0.000000 15 H 5.031813 5.200898 3.510457 2.578066 0.000000 16 H 4.469854 5.400112 3.513799 2.586151 1.760534 17 H 4.888159 4.747667 2.437294 3.113411 1.776431 16 17 16 H 0.000000 17 H 1.774600 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.1173642 0.8710770 0.8415334 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5325776221 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.63D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.018386 0.000889 -0.003322 Rot= 0.999990 -0.000234 -0.001360 -0.004355 Ang= -0.52 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) = -309.826577829 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067737 0.000309991 0.000012362 2 6 0.000263766 -0.001979055 0.000123134 3 6 -0.000235511 0.000386100 0.000572655 4 6 -0.000155749 -0.000131830 -0.000674417 5 6 0.001273686 0.001514844 0.000113203 6 6 -0.000210188 -0.000289689 -0.000170985 7 8 0.000037779 0.000068252 0.000078112 8 1 -0.000003971 -0.000007783 0.000035807 9 1 0.000003335 -0.000014540 -0.000058598 10 1 0.000057075 -0.000041489 -0.000005697 11 1 -0.000274636 -0.000274349 0.000172499 12 1 -0.000777647 -0.001286373 0.000337655 13 1 0.000138854 0.001432987 -0.000399370 14 1 -0.000103148 0.000373933 -0.000186974 15 1 -0.000020503 -0.000093769 -0.000047583 16 1 -0.000009542 0.000032425 0.000068881 17 1 0.000084138 0.000000344 0.000029319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979055 RMS 0.000528362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277640 RMS 0.000317556 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 45 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01337 0.01756 Eigenvalues --- 0.02004 0.02726 0.03303 0.03343 0.06618 Eigenvalues --- 0.06731 0.07115 0.07802 0.11392 0.11554 Eigenvalues --- 0.11805 0.12751 0.13746 0.14177 0.15379 Eigenvalues --- 0.16249 0.16311 0.16775 0.17115 0.17816 Eigenvalues --- 0.19424 0.21252 0.24314 0.31695 0.32400 Eigenvalues --- 0.33485 0.33734 0.33827 0.33953 0.34344 Eigenvalues --- 0.34449 0.34922 0.34989 0.35928 0.36164 Eigenvalues --- 0.38261 0.53763 0.62596 0.633961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.44000137D-04 EMin= 2.26680603D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01914439 RMS(Int)= 0.00028638 Iteration 2 RMS(Cart)= 0.00052318 RMS(Int)= 0.00008146 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008146 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83574 -0.00011 0.00000 -0.00060 -0.00060 2.83515 R2 2.07634 -0.00005 0.00000 -0.00018 -0.00018 2.07615 R3 2.07657 -0.00005 0.00000 -0.00002 -0.00002 2.07655 R4 2.06996 -0.00009 0.00000 -0.00022 -0.00022 2.06974 R5 2.53375 0.00017 0.00000 0.00108 0.00108 2.53482 R6 2.06129 -0.00010 0.00000 -0.00022 -0.00022 2.06108 R7 2.77721 -0.00026 0.00000 -0.00332 -0.00332 2.77389 R8 2.06423 -0.00017 0.00000 -0.00058 -0.00058 2.06365 R9 2.53220 0.00031 0.00000 0.00126 0.00126 2.53347 R10 2.06458 -0.00014 0.00000 -0.00057 -0.00057 2.06401 R11 2.83016 -0.00019 0.00000 -0.00078 -0.00078 2.82938 R12 2.05881 -0.00006 0.00000 -0.00008 -0.00008 2.05873 R13 2.69991 0.00001 0.00000 -0.00007 -0.00007 2.69985 R14 2.08763 -0.00002 0.00000 0.00003 0.00003 2.08765 R15 2.08316 -0.00007 0.00000 -0.00015 -0.00015 2.08302 R16 1.83199 0.00003 0.00000 0.00003 0.00003 1.83202 A1 1.94207 0.00016 0.00000 0.00057 0.00057 1.94264 A2 1.94060 -0.00013 0.00000 -0.00036 -0.00036 1.94024 A3 1.94817 0.00000 0.00000 0.00012 0.00012 1.94829 A4 1.85829 -0.00002 0.00000 -0.00027 -0.00027 1.85802 A5 1.88704 -0.00004 0.00000 0.00028 0.00028 1.88732 A6 1.88405 0.00003 0.00000 -0.00036 -0.00036 1.88369 A7 2.18324 -0.00004 0.00000 -0.00037 -0.00037 2.18287 A8 2.03289 -0.00005 0.00000 -0.00066 -0.00066 2.03223 A9 2.06705 0.00009 0.00000 0.00103 0.00103 2.06808 A10 2.18358 0.00026 0.00000 0.00368 0.00341 2.18700 A11 2.07334 -0.00036 0.00000 -0.00339 -0.00365 2.06968 A12 2.02615 0.00010 0.00000 -0.00090 -0.00116 2.02498 A13 2.18566 0.00031 0.00000 0.00408 0.00380 2.18946 A14 2.02740 0.00002 0.00000 -0.00154 -0.00183 2.02557 A15 2.07009 -0.00033 0.00000 -0.00287 -0.00315 2.06695 A16 2.16919 0.00000 0.00000 -0.00038 -0.00038 2.16881 A17 2.09412 0.00008 0.00000 0.00128 0.00128 2.09540 A18 2.01973 -0.00008 0.00000 -0.00084 -0.00084 2.01889 A19 1.89444 0.00025 0.00000 0.00072 0.00072 1.89515 A20 1.90947 -0.00013 0.00000 -0.00013 -0.00013 1.90934 A21 1.91957 -0.00004 0.00000 0.00002 0.00002 1.91959 A22 1.92300 -0.00005 0.00000 -0.00037 -0.00037 1.92263 A23 1.94749 -0.00006 0.00000 0.00001 0.00001 1.94750 A24 1.86973 0.00003 0.00000 -0.00027 -0.00027 1.86946 A25 1.87675 0.00003 0.00000 -0.00004 -0.00004 1.87671 D1 2.12401 -0.00008 0.00000 0.00067 0.00067 2.12468 D2 -1.02021 0.00013 0.00000 0.00514 0.00514 -1.01508 D3 -2.09085 -0.00009 0.00000 0.00046 0.00046 -2.09039 D4 1.04812 0.00012 0.00000 0.00493 0.00493 1.05305 D5 0.01416 -0.00014 0.00000 -0.00017 -0.00017 0.01399 D6 -3.13006 0.00007 0.00000 0.00430 0.00430 -3.12576 D7 3.11466 0.00002 0.00000 0.01840 0.01838 3.13304 D8 -0.04399 -0.00003 0.00000 -0.02638 -0.02635 -0.07034 D9 -0.02426 -0.00019 0.00000 0.01385 0.01383 -0.01043 D10 3.10028 -0.00025 0.00000 -0.03092 -0.03090 3.06938 D11 -0.75398 0.00109 0.00000 0.00000 -0.00000 -0.75398 D12 2.39639 0.00122 0.00000 0.04501 0.04502 2.44141 D13 2.40425 0.00115 0.00000 0.04372 0.04373 2.44799 D14 -0.72856 0.00128 0.00000 0.08873 0.08875 -0.63981 D15 3.07656 0.00007 0.00000 0.01942 0.01941 3.09596 D16 -0.04591 -0.00014 0.00000 0.01473 0.01471 -0.03120 D17 -0.07402 -0.00006 0.00000 -0.02659 -0.02657 -0.10059 D18 3.08670 -0.00027 0.00000 -0.03128 -0.03127 3.05543 D19 2.23895 -0.00008 0.00000 0.00185 0.00185 2.24080 D20 -1.94530 -0.00007 0.00000 0.00176 0.00176 -1.94354 D21 0.10386 -0.00013 0.00000 0.00137 0.00137 0.10523 D22 -0.92104 0.00013 0.00000 0.00639 0.00639 -0.91465 D23 1.17790 0.00014 0.00000 0.00629 0.00629 1.18419 D24 -3.05613 0.00008 0.00000 0.00590 0.00590 -3.05022 D25 2.96940 -0.00003 0.00000 -0.00128 -0.00128 2.96812 D26 0.87889 0.00000 0.00000 -0.00134 -0.00134 0.87755 D27 -1.19576 0.00004 0.00000 -0.00077 -0.00077 -1.19653 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.064314 0.001800 NO RMS Displacement 0.018924 0.001200 NO Predicted change in Energy=-1.241656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576543 -0.219262 -0.004358 2 6 0 0.590508 0.081873 1.465339 3 6 0 -0.495464 0.139608 2.250579 4 6 0 -0.486915 0.423695 3.690680 5 6 0 0.375838 -0.089493 4.579300 6 6 0 0.395751 0.261816 6.034607 7 8 0 0.371397 -0.947308 6.795265 8 1 0 0.543927 -0.713861 7.720249 9 1 0 1.312216 0.835643 6.261015 10 1 0 -0.461532 0.910838 6.277240 11 1 0 1.133834 -0.801754 4.255270 12 1 0 -1.286672 1.071283 4.056706 13 1 0 -1.479207 0.022171 1.791233 14 1 0 1.567278 0.267345 1.913774 15 1 0 1.028780 0.597514 -0.583494 16 1 0 1.161338 -1.121801 -0.230045 17 1 0 -0.442203 -0.376302 -0.374615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500295 0.000000 3 C 2.522445 1.341369 0.000000 4 C 3.898415 2.495962 1.467879 0.000000 5 C 4.589885 3.126053 2.496917 1.340653 0.000000 6 C 6.060793 4.576955 3.889481 2.509840 1.497241 7 O 6.841564 5.432801 4.752578 3.500685 2.376208 8 H 7.740494 6.305494 5.632587 4.312087 3.206813 9 H 6.396010 4.907906 4.453737 3.164364 2.135614 10 H 6.466312 4.994833 4.099993 2.632156 2.141226 11 H 4.335239 2.976527 2.749465 2.108865 1.089435 12 H 4.650733 3.349316 2.180853 1.092225 2.093907 13 H 2.740172 2.096066 1.092035 2.180313 3.350669 14 H 2.213046 1.090676 2.093958 2.720579 2.941410 15 H 1.098654 2.157703 3.250380 4.538293 5.249072 16 H 1.098862 2.156155 3.238772 4.525194 4.981212 17 H 1.095260 2.159131 2.675938 4.143503 5.029187 6 7 8 9 10 6 C 0.000000 7 O 1.428697 0.000000 8 H 1.953277 0.969463 0.000000 9 H 1.104738 2.085540 2.262873 0.000000 10 H 1.102286 2.101148 2.394341 1.775415 0.000000 11 H 2.200451 2.655950 3.515934 2.595362 3.092980 12 H 2.719904 3.784654 4.467592 3.415952 2.374315 13 H 4.645333 5.422634 6.307777 5.332236 4.685046 14 H 4.284130 5.170538 5.977053 4.391643 4.854893 15 H 6.656776 7.567345 8.420625 6.854513 7.027721 16 H 6.461144 7.071735 7.984659 6.781461 7.007859 17 H 6.495189 7.238451 8.161692 6.969820 6.775269 11 12 13 14 15 11 H 0.000000 12 H 3.067009 0.000000 13 H 3.684876 2.504011 0.000000 14 H 2.610258 3.658347 3.058790 0.000000 15 H 5.038117 5.207420 3.501477 2.575915 0.000000 16 H 4.496803 5.401722 3.516634 2.586595 1.760268 17 H 4.909250 4.737640 2.434143 3.112719 1.776440 16 17 16 H 0.000000 17 H 1.774264 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 10.1840958 0.8691831 0.8397782 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4694909025 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.62D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.003839 -0.006798 0.000400 Rot= 1.000000 0.000421 -0.000204 0.000076 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) = -309.826698964 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015156 0.000008564 0.000034207 2 6 0.000176855 -0.001934562 0.000403278 3 6 0.000312692 0.003760985 -0.000810862 4 6 -0.001807881 -0.003324488 0.000727019 5 6 0.001191855 0.001550557 -0.000329908 6 6 -0.000010335 -0.000035370 -0.000032814 7 8 -0.000002439 -0.000000340 0.000008661 8 1 0.000000313 -0.000002648 0.000001004 9 1 0.000007607 0.000013132 0.000005404 10 1 0.000000492 0.000007075 0.000004642 11 1 0.000023654 0.000013296 0.000010042 12 1 0.000054422 -0.000006059 0.000046303 13 1 0.000052062 -0.000030038 -0.000033930 14 1 0.000006107 -0.000021189 -0.000004682 15 1 0.000004649 -0.000000070 -0.000015878 16 1 0.000003823 -0.000001902 -0.000012668 17 1 0.000001279 0.000003059 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760985 RMS 0.000859041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040367 RMS 0.000352548 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 45 out of 51 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= -1.21D-04 DEPred=-1.24D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.5499D+00 3.8587D-01 Trust test= 9.76D-01 RLast= 1.29D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.01362 0.01758 Eigenvalues --- 0.02013 0.02730 0.03302 0.03346 0.06617 Eigenvalues --- 0.06729 0.07116 0.07799 0.11384 0.11547 Eigenvalues --- 0.11804 0.12757 0.13745 0.14178 0.15396 Eigenvalues --- 0.16255 0.16310 0.16777 0.17114 0.17819 Eigenvalues --- 0.19427 0.21255 0.24309 0.31695 0.32398 Eigenvalues --- 0.33486 0.33733 0.33826 0.33956 0.34344 Eigenvalues --- 0.34447 0.34921 0.34989 0.35925 0.36162 Eigenvalues --- 0.38262 0.53763 0.62601 0.633991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.34933843D-07 EMin= 2.26700620D-03 Quartic linear search produced a step of -0.00860. Iteration 1 RMS(Cart)= 0.00036753 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83515 -0.00001 0.00001 0.00001 0.00001 2.83516 R2 2.07615 0.00001 0.00000 0.00003 0.00003 2.07618 R3 2.07655 0.00001 0.00000 0.00001 0.00001 2.07656 R4 2.06974 -0.00000 0.00000 -0.00001 -0.00000 2.06974 R5 2.53482 -0.00001 -0.00001 0.00002 0.00001 2.53483 R6 2.06108 -0.00000 0.00000 -0.00001 -0.00001 2.06107 R7 2.77389 0.00008 0.00003 0.00018 0.00021 2.77410 R8 2.06365 -0.00003 0.00001 -0.00012 -0.00011 2.06354 R9 2.53347 -0.00003 -0.00001 -0.00002 -0.00003 2.53344 R10 2.06401 -0.00003 0.00000 -0.00010 -0.00010 2.06391 R11 2.82938 -0.00002 0.00001 -0.00002 -0.00002 2.82936 R12 2.05873 0.00000 0.00000 0.00001 0.00001 2.05874 R13 2.69985 0.00001 0.00000 0.00001 0.00001 2.69985 R14 2.08765 0.00001 -0.00000 0.00004 0.00004 2.08769 R15 2.08302 0.00000 0.00000 0.00001 0.00002 2.08303 R16 1.83202 0.00000 -0.00000 -0.00000 -0.00000 1.83202 A1 1.94264 0.00001 -0.00000 0.00005 0.00004 1.94268 A2 1.94024 0.00001 0.00000 0.00011 0.00011 1.94035 A3 1.94829 -0.00001 -0.00000 -0.00003 -0.00003 1.94827 A4 1.85802 -0.00001 0.00000 -0.00008 -0.00008 1.85794 A5 1.88732 -0.00001 -0.00000 -0.00005 -0.00006 1.88727 A6 1.88369 -0.00000 0.00000 -0.00000 0.00000 1.88369 A7 2.18287 -0.00003 0.00000 -0.00015 -0.00014 2.18273 A8 2.03223 0.00000 0.00001 -0.00004 -0.00003 2.03220 A9 2.06808 0.00002 -0.00001 0.00019 0.00018 2.06826 A10 2.18700 -0.00002 -0.00003 -0.00029 -0.00032 2.18668 A11 2.06968 0.00001 0.00003 -0.00032 -0.00028 2.06940 A12 2.02498 0.00006 0.00001 0.00061 0.00063 2.02561 A13 2.18946 -0.00002 -0.00003 -0.00022 -0.00025 2.18921 A14 2.02557 0.00007 0.00002 0.00059 0.00061 2.02618 A15 2.06695 -0.00000 0.00003 -0.00038 -0.00035 2.06660 A16 2.16881 -0.00000 0.00000 -0.00005 -0.00005 2.16877 A17 2.09540 0.00002 -0.00001 0.00017 0.00016 2.09556 A18 2.01889 -0.00001 0.00001 -0.00012 -0.00012 2.01877 A19 1.89515 0.00001 -0.00001 0.00001 0.00000 1.89516 A20 1.90934 0.00000 0.00000 0.00006 0.00006 1.90940 A21 1.91959 0.00000 -0.00000 0.00001 0.00001 1.91960 A22 1.92263 -0.00000 0.00000 0.00001 0.00001 1.92264 A23 1.94750 -0.00000 -0.00000 -0.00002 -0.00002 1.94748 A24 1.86946 -0.00001 0.00000 -0.00007 -0.00007 1.86939 A25 1.87671 0.00001 0.00000 0.00002 0.00002 1.87673 D1 2.12468 0.00000 -0.00001 -0.00001 -0.00001 2.12467 D2 -1.01508 -0.00000 -0.00004 -0.00007 -0.00012 -1.01519 D3 -2.09039 0.00000 -0.00000 -0.00001 -0.00001 -2.09040 D4 1.05305 -0.00000 -0.00004 -0.00007 -0.00011 1.05293 D5 0.01399 0.00000 0.00000 0.00005 0.00005 0.01404 D6 -3.12576 -0.00000 -0.00004 -0.00002 -0.00006 -3.12581 D7 3.13304 -0.00051 -0.00016 0.00024 0.00008 3.13312 D8 -0.07034 0.00053 0.00023 0.00033 0.00056 -0.06979 D9 -0.01043 -0.00050 -0.00012 0.00030 0.00018 -0.01024 D10 3.06938 0.00054 0.00027 0.00039 0.00066 3.07004 D11 -0.75398 0.00204 0.00000 0.00000 0.00000 -0.75398 D12 2.44141 0.00103 -0.00039 0.00023 -0.00016 2.44125 D13 2.44799 0.00103 -0.00038 -0.00006 -0.00044 2.44755 D14 -0.63981 0.00002 -0.00076 0.00017 -0.00060 -0.64040 D15 3.09596 -0.00050 -0.00017 0.00047 0.00030 3.09626 D16 -0.03120 -0.00050 -0.00013 0.00055 0.00042 -0.03078 D17 -0.10059 0.00053 0.00023 0.00026 0.00049 -0.10010 D18 3.05543 0.00053 0.00027 0.00034 0.00061 3.05604 D19 2.24080 0.00000 -0.00002 -0.00023 -0.00025 2.24056 D20 -1.94354 0.00000 -0.00002 -0.00018 -0.00020 -1.94374 D21 0.10523 -0.00000 -0.00001 -0.00023 -0.00024 0.10499 D22 -0.91465 -0.00000 -0.00005 -0.00031 -0.00036 -0.91501 D23 1.18419 0.00000 -0.00005 -0.00026 -0.00031 1.18388 D24 -3.05022 -0.00000 -0.00005 -0.00030 -0.00035 -3.05058 D25 2.96812 -0.00000 0.00001 -0.00012 -0.00011 2.96801 D26 0.87755 -0.00001 0.00001 -0.00020 -0.00019 0.87736 D27 -1.19653 0.00000 0.00001 -0.00011 -0.00010 -1.19663 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.316499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3414 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4679 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.092 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3407 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0922 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4972 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4287 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1047 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3049 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1676 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6291 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4565 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1356 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9273 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0692 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.4385 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.4922 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3057 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.584 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.023 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 125.4468 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.0568 -DE/DX = 0.0001 ! ! A15 A(5,4,12) 118.4274 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2638 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0575 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.6739 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5842 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3971 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9843 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1587 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5833 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1121 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5274 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.7351 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.1595 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.7703 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 60.3351 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.8018 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.0928 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.51 -DE/DX = -0.0005 ! ! D8 D(1,2,3,13) -4.0303 -DE/DX = 0.0005 ! ! D9 D(14,2,3,4) -0.5973 -DE/DX = -0.0005 ! ! D10 D(14,2,3,13) 175.8623 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) -43.2002 -DE/DX = 0.002 ! ! D12 D(2,3,4,12) 139.8824 -DE/DX = 0.001 ! ! D13 D(13,3,4,5) 140.2593 -DE/DX = 0.001 ! ! D14 D(13,3,4,12) -36.6582 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.3857 -DE/DX = -0.0005 ! ! D16 D(3,4,5,11) -1.7875 -DE/DX = -0.0005 ! ! D17 D(12,4,5,6) -5.7633 -DE/DX = 0.0005 ! ! D18 D(12,4,5,11) 175.0635 -DE/DX = 0.0005 ! ! D19 D(4,5,6,7) 128.3885 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.3568 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 6.029 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.4055 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 67.8492 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -174.765 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 170.0607 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.28 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02212799 RMS(Int)= 0.01083706 Iteration 2 RMS(Cart)= 0.00046458 RMS(Int)= 0.01083421 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.01083421 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083421 Iteration 1 RMS(Cart)= 0.01105107 RMS(Int)= 0.00547725 Iteration 2 RMS(Cart)= 0.00555812 RMS(Int)= 0.00612269 Iteration 3 RMS(Cart)= 0.00280311 RMS(Int)= 0.00685474 Iteration 4 RMS(Cart)= 0.00141551 RMS(Int)= 0.00729750 Iteration 5 RMS(Cart)= 0.00071525 RMS(Int)= 0.00753629 Iteration 6 RMS(Cart)= 0.00036153 RMS(Int)= 0.00766044 Iteration 7 RMS(Cart)= 0.00018276 RMS(Int)= 0.00772404 Iteration 8 RMS(Cart)= 0.00009240 RMS(Int)= 0.00775640 Iteration 9 RMS(Cart)= 0.00004672 RMS(Int)= 0.00777281 Iteration 10 RMS(Cart)= 0.00002362 RMS(Int)= 0.00778112 Iteration 11 RMS(Cart)= 0.00001194 RMS(Int)= 0.00778533 Iteration 12 RMS(Cart)= 0.00000604 RMS(Int)= 0.00778746 Iteration 13 RMS(Cart)= 0.00000305 RMS(Int)= 0.00778853 Iteration 14 RMS(Cart)= 0.00000154 RMS(Int)= 0.00778908 Iteration 15 RMS(Cart)= 0.00000078 RMS(Int)= 0.00778935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587158 -0.226288 0.010627 2 6 0 0.584251 0.067902 1.481809 3 6 0 -0.514343 0.172983 2.244417 4 6 0 -0.522065 0.413198 3.692668 5 6 0 0.369649 -0.075187 4.566611 6 6 0 0.392571 0.262733 6.025036 7 8 0 0.422536 -0.953730 6.773880 8 1 0 0.596579 -0.722755 7.699200 9 1 0 1.289171 0.868839 6.247211 10 1 0 -0.485955 0.876442 6.283434 11 1 0 1.150693 -0.754817 4.227343 12 1 0 -1.324324 1.051466 4.069306 13 1 0 -1.492675 0.072933 1.769743 14 1 0 1.559084 0.205708 1.951388 15 1 0 1.089024 0.570935 -0.554962 16 1 0 1.133976 -1.154257 -0.207450 17 1 0 -0.429912 -0.334101 -0.381517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500311 0.000000 3 C 2.522408 1.341463 0.000000 4 C 3.898299 2.496209 1.468057 0.000000 5 C 4.563675 3.095566 2.497121 1.340690 0.000000 6 C 6.037393 4.551441 3.888911 2.509809 1.497238 7 O 6.804253 5.392207 4.760594 3.500662 2.376273 8 H 7.704591 6.267475 5.638364 4.312083 3.206861 9 H 6.370801 4.883387 4.445136 3.164471 2.135679 10 H 6.458768 4.985447 4.099917 2.632104 2.141294 11 H 4.286911 2.921588 2.750482 2.109089 1.089509 12 H 4.664686 3.362320 2.181289 1.092182 2.094326 13 H 2.740388 2.096796 1.091998 2.180712 3.363430 14 H 2.213100 1.090777 2.094287 2.721450 2.886702 15 H 1.098783 2.157841 3.250489 4.545641 5.212052 16 H 1.098951 2.156262 3.238854 4.517776 4.953811 17 H 1.095369 2.159194 2.675779 4.143179 5.018994 6 7 8 9 10 6 C 0.000000 7 O 1.428792 0.000000 8 H 1.953364 0.969463 0.000000 9 H 1.104816 2.085712 2.262991 0.000000 10 H 1.102368 2.101291 2.394516 1.775512 0.000000 11 H 2.200422 2.656055 3.515944 2.595246 3.093079 12 H 2.719321 3.793026 4.473685 3.406901 2.373996 13 H 4.658079 5.455590 6.336921 5.331028 4.693881 14 H 4.237761 5.088464 5.901339 4.355077 4.837220 15 H 6.623928 7.515367 8.369429 6.811635 7.024070 16 H 6.434394 7.020350 7.936631 6.766066 6.991387 17 H 6.486649 7.232587 8.154921 6.952866 6.774226 11 12 13 14 15 11 H 0.000000 12 H 3.068117 0.000000 13 H 3.703021 2.504768 0.000000 14 H 2.503869 3.676265 3.060042 0.000000 15 H 4.963050 5.238226 3.509619 2.576071 0.000000 16 H 4.452776 5.403619 3.509213 2.586658 1.760418 17 H 4.890491 4.746535 2.433734 3.112868 1.776609 16 17 16 H 0.000000 17 H 1.774458 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8725307 0.8787123 0.8444467 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.7267009183 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.43D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.016829 0.000215 -0.003195 Rot= 0.999991 -0.000168 -0.001335 -0.004129 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) = -309.826964646 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036094 0.000324308 0.000028751 2 6 0.000045454 -0.000985676 -0.000158209 3 6 -0.000373820 -0.001440067 0.000650786 4 6 0.000728512 0.001479459 -0.000716439 5 6 0.000533796 0.000798982 0.000343946 6 6 -0.000201149 -0.000322138 -0.000180664 7 8 0.000035351 0.000066211 0.000086256 8 1 -0.000001418 -0.000010568 0.000038373 9 1 0.000003188 -0.000015828 -0.000060163 10 1 0.000055771 -0.000037994 -0.000012033 11 1 -0.000228823 -0.000253951 0.000240573 12 1 -0.000720368 -0.001266635 0.000244131 13 1 0.000172905 0.001381978 -0.000295614 14 1 -0.000062511 0.000335821 -0.000256394 15 1 -0.000021973 -0.000088481 -0.000057489 16 1 -0.000007255 0.000034757 0.000070631 17 1 0.000078435 -0.000000179 0.000033557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479459 RMS 0.000501173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239703 RMS 0.000280752 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 46 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00227 0.00233 0.00290 0.01366 0.01757 Eigenvalues --- 0.02009 0.02726 0.03303 0.03347 0.06617 Eigenvalues --- 0.06729 0.07115 0.07799 0.11381 0.11545 Eigenvalues --- 0.11803 0.12757 0.13745 0.14179 0.15393 Eigenvalues --- 0.16250 0.16307 0.16776 0.17114 0.17818 Eigenvalues --- 0.19424 0.21253 0.24309 0.31695 0.32398 Eigenvalues --- 0.33487 0.33734 0.33826 0.33956 0.34344 Eigenvalues --- 0.34448 0.34921 0.34990 0.35929 0.36162 Eigenvalues --- 0.38261 0.53763 0.62600 0.633981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.38201443D-04 EMin= 2.26699989D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02171591 RMS(Int)= 0.00028122 Iteration 2 RMS(Cart)= 0.00054714 RMS(Int)= 0.00007560 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007560 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83518 -0.00013 0.00000 -0.00058 -0.00058 2.83460 R2 2.07640 -0.00004 0.00000 -0.00016 -0.00016 2.07624 R3 2.07672 -0.00005 0.00000 -0.00002 -0.00002 2.07669 R4 2.06995 -0.00008 0.00000 -0.00021 -0.00021 2.06974 R5 2.53500 0.00022 0.00000 0.00090 0.00090 2.53590 R6 2.06127 -0.00012 0.00000 -0.00024 -0.00024 2.06103 R7 2.77423 0.00005 0.00000 -0.00229 -0.00229 2.77193 R8 2.06358 -0.00015 0.00000 -0.00053 -0.00053 2.06305 R9 2.53354 0.00035 0.00000 0.00110 0.00110 2.53464 R10 2.06392 -0.00013 0.00000 -0.00051 -0.00051 2.06341 R11 2.82937 -0.00020 0.00000 -0.00073 -0.00073 2.82864 R12 2.05887 -0.00008 0.00000 -0.00009 -0.00009 2.05878 R13 2.70003 0.00002 0.00000 -0.00003 -0.00003 2.69999 R14 2.08780 -0.00002 0.00000 0.00000 0.00000 2.08780 R15 2.08317 -0.00007 0.00000 -0.00016 -0.00016 2.08301 R16 1.83202 0.00003 0.00000 0.00004 0.00004 1.83206 A1 1.94267 0.00017 0.00000 0.00056 0.00056 1.94323 A2 1.94028 -0.00013 0.00000 -0.00034 -0.00034 1.93994 A3 1.94825 -0.00001 0.00000 0.00007 0.00007 1.94832 A4 1.85798 -0.00002 0.00000 -0.00028 -0.00028 1.85770 A5 1.88729 -0.00004 0.00000 0.00024 0.00024 1.88753 A6 1.88374 0.00003 0.00000 -0.00029 -0.00029 1.88345 A7 2.18267 -0.00007 0.00000 -0.00076 -0.00076 2.18191 A8 2.03217 -0.00011 0.00000 -0.00127 -0.00127 2.03091 A9 2.06834 0.00019 0.00000 0.00201 0.00201 2.07035 A10 2.18700 0.00064 0.00000 0.00628 0.00604 2.19304 A11 2.07079 -0.00047 0.00000 -0.00357 -0.00382 2.06697 A12 2.02539 -0.00017 0.00000 -0.00264 -0.00288 2.02251 A13 2.18948 0.00069 0.00000 0.00670 0.00644 2.19592 A14 2.02604 -0.00024 0.00000 -0.00322 -0.00348 2.02256 A15 2.06763 -0.00045 0.00000 -0.00317 -0.00344 2.06420 A16 2.16872 -0.00004 0.00000 -0.00071 -0.00071 2.16801 A17 2.09561 0.00018 0.00000 0.00226 0.00226 2.09787 A18 2.01877 -0.00014 0.00000 -0.00150 -0.00150 2.01726 A19 1.89514 0.00026 0.00000 0.00064 0.00064 1.89578 A20 1.90935 -0.00013 0.00000 -0.00011 -0.00011 1.90924 A21 1.91960 -0.00005 0.00000 0.00001 0.00001 1.91962 A22 1.92267 -0.00006 0.00000 -0.00039 -0.00039 1.92229 A23 1.94749 -0.00006 0.00000 -0.00001 -0.00001 1.94747 A24 1.86941 0.00003 0.00000 -0.00016 -0.00016 1.86925 A25 1.87671 0.00004 0.00000 -0.00003 -0.00003 1.87668 D1 2.12467 -0.00008 0.00000 0.00047 0.00047 2.12514 D2 -1.01519 0.00013 0.00000 0.00488 0.00488 -1.01031 D3 -2.09040 -0.00009 0.00000 0.00027 0.00027 -2.09013 D4 1.05293 0.00012 0.00000 0.00468 0.00468 1.05761 D5 0.01404 -0.00014 0.00000 -0.00028 -0.00028 0.01376 D6 -3.12581 0.00007 0.00000 0.00413 0.00413 -3.12169 D7 3.10137 0.00030 0.00000 0.01916 0.01915 3.12051 D8 -0.03803 -0.00027 0.00000 -0.02380 -0.02379 -0.06182 D9 -0.04200 0.00009 0.00000 0.01466 0.01465 -0.02735 D10 3.10179 -0.00048 0.00000 -0.02830 -0.02829 3.07350 D11 -0.62832 0.00005 0.00000 0.00000 0.00000 -0.62832 D12 2.50471 0.00068 0.00000 0.04369 0.04369 2.54840 D13 2.51113 0.00061 0.00000 0.04196 0.04197 2.55309 D14 -0.63902 0.00124 0.00000 0.08565 0.08565 -0.55337 D15 3.06450 0.00036 0.00000 0.02091 0.02091 3.08542 D16 -0.06254 0.00015 0.00000 0.01585 0.01585 -0.04669 D17 -0.06834 -0.00029 0.00000 -0.02372 -0.02372 -0.09206 D18 3.08780 -0.00050 0.00000 -0.02878 -0.02878 3.05902 D19 2.24056 -0.00007 0.00000 0.00069 0.00069 2.24125 D20 -1.94373 -0.00007 0.00000 0.00054 0.00054 -1.94319 D21 0.10499 -0.00013 0.00000 0.00028 0.00029 0.10527 D22 -0.91501 0.00013 0.00000 0.00557 0.00557 -0.90944 D23 1.18389 0.00014 0.00000 0.00543 0.00542 1.18931 D24 -3.05058 0.00007 0.00000 0.00517 0.00517 -3.04541 D25 2.96800 -0.00003 0.00000 -0.00183 -0.00183 2.96617 D26 0.87740 0.00000 0.00000 -0.00185 -0.00185 0.87554 D27 -1.19664 0.00004 0.00000 -0.00139 -0.00139 -1.19803 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.059284 0.001800 NO RMS Displacement 0.021441 0.001200 NO Predicted change in Energy=-1.210091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579154 -0.226123 0.001282 2 6 0 0.590931 0.053794 1.474890 3 6 0 -0.501517 0.165355 2.246198 4 6 0 -0.505694 0.413874 3.691831 5 6 0 0.383970 -0.066164 4.573349 6 6 0 0.386174 0.266152 6.032846 7 8 0 0.425919 -0.952225 6.778080 8 1 0 0.588199 -0.721891 7.705716 9 1 0 1.271436 0.884310 6.266971 10 1 0 -0.503727 0.866191 6.283957 11 1 0 1.175851 -0.737278 4.242512 12 1 0 -1.331882 1.020094 4.068898 13 1 0 -1.482161 0.104285 1.770324 14 1 0 1.571246 0.178629 1.936317 15 1 0 1.087242 0.569474 -0.560867 16 1 0 1.112238 -1.159010 -0.229391 17 1 0 -0.441962 -0.317463 -0.384168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500004 0.000000 3 C 2.522053 1.341940 0.000000 4 C 3.899569 2.499414 1.466845 0.000000 5 C 4.579025 3.107679 2.500663 1.341272 0.000000 6 C 6.054695 4.567492 3.890612 2.509503 1.496854 7 O 6.817308 5.400289 4.758894 3.501294 2.376490 8 H 7.720373 6.278924 5.637465 4.312521 3.206776 9 H 6.400872 4.910894 4.452737 3.163992 2.135264 10 H 6.468213 4.998538 4.098130 2.631294 2.140904 11 H 4.313393 2.937288 2.759271 2.110923 1.089460 12 H 4.663755 3.370433 2.177687 1.091911 2.092504 13 H 2.736366 2.094645 1.091718 2.177503 3.371712 14 H 2.211884 1.090650 2.095840 2.729624 2.902324 15 H 1.098699 2.157906 3.250705 4.543908 5.220996 16 H 1.098939 2.155743 3.238316 4.524119 4.979056 17 H 1.095259 2.158888 2.674974 4.141580 5.032126 6 7 8 9 10 6 C 0.000000 7 O 1.428774 0.000000 8 H 1.953339 0.969483 0.000000 9 H 1.104817 2.085424 2.262008 0.000000 10 H 1.102283 2.101199 2.394933 1.775337 0.000000 11 H 2.199035 2.652867 3.512741 2.595595 3.091859 12 H 2.716107 3.784121 4.466281 3.409872 2.369813 13 H 4.656820 5.462106 6.340176 5.330156 4.680888 14 H 4.265396 5.102281 5.921425 4.398003 4.866233 15 H 6.637813 7.524165 8.381710 6.837574 7.033551 16 H 6.463271 7.044036 7.964396 6.811990 7.009742 17 H 6.496498 7.242509 8.165232 6.972635 6.772647 11 12 13 14 15 11 H 0.000000 12 H 3.067120 0.000000 13 H 3.726254 2.478857 0.000000 14 H 2.512719 3.699205 3.058819 0.000000 15 H 4.978746 5.243086 3.500384 2.573510 0.000000 16 H 4.492196 5.403472 3.510795 2.586553 1.760159 17 H 4.919323 4.734007 2.429347 3.111875 1.776610 16 17 16 H 0.000000 17 H 1.774174 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.9776034 0.8751101 0.8414666 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5887264655 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.42D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.005290 -0.007428 0.000901 Rot= 1.000000 0.000488 -0.000139 0.000346 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) = -309.827083581 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015105 0.000012074 0.000024755 2 6 0.000015631 -0.000921206 0.000220651 3 6 0.000198847 0.001801547 -0.000418841 4 6 -0.000825206 -0.001614757 0.000386428 5 6 0.000501754 0.000776347 -0.000201081 6 6 -0.000017712 -0.000038785 -0.000024323 7 8 -0.000000453 0.000000624 0.000010490 8 1 0.000000510 -0.000002982 0.000000131 9 1 0.000006629 0.000012548 0.000005524 10 1 -0.000000156 0.000008639 0.000003820 11 1 0.000036183 0.000033967 -0.000002656 12 1 0.000042586 -0.000006944 0.000036360 13 1 0.000037676 -0.000024931 -0.000025460 14 1 0.000009835 -0.000043058 0.000011625 15 1 0.000002906 0.000000615 -0.000016701 16 1 0.000005294 0.000001716 -0.000010199 17 1 0.000000781 0.000004586 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801547 RMS 0.000413152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997316 RMS 0.000174455 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 46 out of 51 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= -1.19D-04 DEPred=-1.21D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.5499D+00 3.7158D-01 Trust test= 9.83D-01 RLast= 1.24D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00233 0.00290 0.01362 0.01760 Eigenvalues --- 0.02024 0.02727 0.03302 0.03352 0.06616 Eigenvalues --- 0.06728 0.07116 0.07797 0.11385 0.11543 Eigenvalues --- 0.11805 0.12818 0.13751 0.14180 0.15451 Eigenvalues --- 0.16263 0.16320 0.16781 0.17112 0.17823 Eigenvalues --- 0.19428 0.21257 0.24303 0.31694 0.32398 Eigenvalues --- 0.33484 0.33732 0.33826 0.33955 0.34344 Eigenvalues --- 0.34441 0.34921 0.34989 0.35920 0.36164 Eigenvalues --- 0.38262 0.53763 0.62610 0.634201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.09509829D-07 EMin= 2.26709876D-03 Quartic linear search produced a step of -0.00101. Iteration 1 RMS(Cart)= 0.00082308 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 -0.00000 0.00000 0.00002 0.00002 2.83462 R2 2.07624 0.00001 0.00000 0.00003 0.00003 2.07627 R3 2.07669 0.00000 0.00000 0.00001 0.00001 2.07671 R4 2.06974 -0.00000 0.00000 -0.00001 -0.00001 2.06973 R5 2.53590 -0.00004 -0.00000 -0.00000 -0.00000 2.53589 R6 2.06103 0.00001 0.00000 0.00001 0.00001 2.06104 R7 2.77193 0.00007 0.00000 0.00023 0.00023 2.77217 R8 2.06305 -0.00002 0.00000 -0.00012 -0.00012 2.06293 R9 2.53464 -0.00007 -0.00000 -0.00006 -0.00006 2.53457 R10 2.06341 -0.00002 0.00000 -0.00011 -0.00011 2.06330 R11 2.82864 -0.00001 0.00000 -0.00000 -0.00000 2.82864 R12 2.05878 0.00001 0.00000 0.00002 0.00002 2.05880 R13 2.69999 0.00001 0.00000 0.00001 0.00001 2.70000 R14 2.08780 0.00001 -0.00000 0.00004 0.00004 2.08785 R15 2.08301 0.00001 0.00000 0.00002 0.00002 2.08303 R16 1.83206 -0.00000 -0.00000 -0.00000 -0.00000 1.83205 A1 1.94323 0.00002 -0.00000 0.00003 0.00003 1.94326 A2 1.93994 0.00001 0.00000 0.00016 0.00016 1.94010 A3 1.94832 -0.00001 -0.00000 -0.00004 -0.00004 1.94828 A4 1.85770 -0.00001 0.00000 -0.00009 -0.00009 1.85761 A5 1.88753 -0.00001 -0.00000 -0.00008 -0.00008 1.88745 A6 1.88345 -0.00000 0.00000 0.00002 0.00002 1.88347 A7 2.18191 -0.00002 0.00000 -0.00010 -0.00010 2.18181 A8 2.03091 0.00001 0.00000 0.00003 0.00003 2.03093 A9 2.07035 0.00001 -0.00000 0.00008 0.00008 2.07043 A10 2.19304 -0.00009 -0.00001 -0.00062 -0.00063 2.19241 A11 2.06697 0.00002 0.00000 -0.00005 -0.00004 2.06693 A12 2.02251 0.00009 0.00000 0.00066 0.00066 2.02317 A13 2.19592 -0.00008 -0.00001 -0.00052 -0.00053 2.19539 A14 2.02256 0.00009 0.00000 0.00064 0.00064 2.02320 A15 2.06420 0.00001 0.00000 -0.00014 -0.00013 2.06407 A16 2.16801 -0.00001 0.00000 -0.00002 -0.00002 2.16799 A17 2.09787 0.00001 -0.00000 0.00008 0.00007 2.09795 A18 2.01726 -0.00000 0.00000 -0.00006 -0.00006 2.01721 A19 1.89578 0.00001 -0.00000 -0.00000 -0.00000 1.89578 A20 1.90924 -0.00000 0.00000 0.00009 0.00009 1.90933 A21 1.91962 -0.00000 -0.00000 0.00001 0.00001 1.91962 A22 1.92229 -0.00000 0.00000 0.00000 0.00000 1.92229 A23 1.94747 -0.00000 0.00000 -0.00002 -0.00002 1.94745 A24 1.86925 -0.00001 0.00000 -0.00007 -0.00007 1.86917 A25 1.87668 0.00001 0.00000 0.00001 0.00001 1.87669 D1 2.12514 0.00000 -0.00000 -0.00019 -0.00019 2.12495 D2 -1.01031 -0.00001 -0.00000 -0.00058 -0.00059 -1.01090 D3 -2.09013 0.00000 -0.00000 -0.00018 -0.00018 -2.09031 D4 1.05761 -0.00000 -0.00000 -0.00058 -0.00059 1.05702 D5 0.01376 0.00001 0.00000 -0.00008 -0.00008 0.01368 D6 -3.12169 -0.00000 -0.00000 -0.00048 -0.00048 -3.12217 D7 3.12051 -0.00022 -0.00002 0.00071 0.00069 3.12120 D8 -0.06182 0.00028 0.00002 0.00035 0.00038 -0.06144 D9 -0.02735 -0.00021 -0.00001 0.00112 0.00110 -0.02625 D10 3.07350 0.00028 0.00003 0.00076 0.00079 3.07429 D11 -0.62832 0.00100 -0.00000 0.00000 0.00000 -0.62832 D12 2.54840 0.00052 -0.00004 0.00059 0.00055 2.54895 D13 2.55309 0.00051 -0.00004 0.00036 0.00032 2.55342 D14 -0.55337 0.00003 -0.00009 0.00095 0.00087 -0.55251 D15 3.08542 -0.00022 -0.00002 0.00084 0.00082 3.08624 D16 -0.04669 -0.00021 -0.00002 0.00131 0.00129 -0.04540 D17 -0.09206 0.00027 0.00002 0.00025 0.00028 -0.09178 D18 3.05902 0.00028 0.00003 0.00072 0.00075 3.05977 D19 2.24125 0.00000 -0.00000 -0.00045 -0.00045 2.24080 D20 -1.94319 0.00001 -0.00000 -0.00039 -0.00039 -1.94359 D21 0.10527 -0.00000 -0.00000 -0.00043 -0.00043 0.10485 D22 -0.90944 -0.00001 -0.00001 -0.00089 -0.00089 -0.91033 D23 1.18931 -0.00000 -0.00001 -0.00083 -0.00084 1.18847 D24 -3.04541 -0.00001 -0.00001 -0.00087 -0.00087 -3.04628 D25 2.96617 -0.00000 0.00000 -0.00006 -0.00006 2.96612 D26 0.87554 -0.00001 0.00000 -0.00016 -0.00016 0.87538 D27 -1.19803 0.00000 0.00000 -0.00006 -0.00006 -1.19809 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002699 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-2.568606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579394 -0.226276 0.001785 2 6 0 0.590611 0.053451 1.475446 3 6 0 -0.502217 0.165265 2.246172 4 6 0 -0.506195 0.414446 3.691816 5 6 0 0.383888 -0.065549 4.572883 6 6 0 0.386310 0.266198 6.032508 7 8 0 0.426167 -0.952478 6.777260 8 1 0 0.588635 -0.722525 7.704956 9 1 0 1.271568 0.884329 6.266827 10 1 0 -0.503572 0.866124 6.284001 11 1 0 1.176269 -0.735850 4.241564 12 1 0 -1.332304 1.020328 4.069429 13 1 0 -1.482546 0.104215 1.769794 14 1 0 1.570769 0.177509 1.937428 15 1 0 1.087842 0.569309 -0.560090 16 1 0 1.112390 -1.159205 -0.228958 17 1 0 -0.441592 -0.317286 -0.384076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500017 0.000000 3 C 2.521996 1.341937 0.000000 4 C 3.899404 2.499119 1.466967 0.000000 5 C 4.578099 3.106607 2.500408 1.341239 0.000000 6 C 6.053878 4.566598 3.890502 2.509459 1.496853 7 O 6.816003 5.398904 4.758361 3.501106 2.376490 8 H 7.719144 6.277653 5.637060 4.312383 3.206777 9 H 6.400258 4.910335 4.452980 3.164161 2.135343 10 H 6.467796 4.997987 4.098203 2.631244 2.140917 11 H 4.311804 2.935541 2.758788 2.110945 1.089469 12 H 4.664155 3.370639 2.178175 1.091853 2.092346 13 H 2.736179 2.094564 1.091653 2.177997 3.371899 14 H 2.211917 1.090654 2.095888 2.729065 2.900584 15 H 1.098716 2.157952 3.250638 4.543527 5.219770 16 H 1.098946 2.155871 3.238433 4.524230 4.978400 17 H 1.095255 2.158869 2.674834 4.141558 5.031524 6 7 8 9 10 6 C 0.000000 7 O 1.428780 0.000000 8 H 1.953353 0.969482 0.000000 9 H 1.104841 2.085450 2.261988 0.000000 10 H 1.102293 2.101198 2.394960 1.775316 0.000000 11 H 2.199004 2.653174 3.512915 2.595333 3.091882 12 H 2.715884 3.783719 4.465937 3.409868 2.369579 13 H 4.657209 5.462096 6.340302 5.330762 4.681555 14 H 4.263859 5.100094 5.919377 4.396910 4.865160 15 H 6.636744 7.522655 8.380276 6.836650 7.032942 16 H 6.462579 7.042778 7.963165 6.811504 7.009416 17 H 6.496032 7.241630 8.164437 6.972325 6.772559 11 12 13 14 15 11 H 0.000000 12 H 3.067039 0.000000 13 H 3.726211 2.479951 0.000000 14 H 2.509761 3.699137 3.058791 0.000000 15 H 4.976659 5.243375 3.500224 2.573775 0.000000 16 H 4.490977 5.403982 3.510688 2.586530 1.760116 17 H 4.918254 4.734585 2.429075 3.111880 1.776569 16 17 16 H 0.000000 17 H 1.774189 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.9698677 0.8754172 0.8417057 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6008709063 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.42D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000348 0.000021 -0.000152 Rot= 1.000000 0.000001 -0.000014 -0.000012 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) = -309.827083838 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001941 0.000001834 0.000013253 2 6 0.000003200 -0.000962813 0.000167672 3 6 0.000299117 0.001901670 -0.000354887 4 6 -0.000841067 -0.001742967 0.000326283 5 6 0.000544231 0.000803075 -0.000145779 6 6 -0.000003166 -0.000002922 -0.000007673 7 8 0.000001140 -0.000002011 0.000002344 8 1 0.000000543 0.000000046 0.000000191 9 1 -0.000000111 0.000000643 0.000000731 10 1 0.000000379 0.000001444 0.000001043 11 1 0.000002474 0.000004987 0.000004584 12 1 0.000001509 0.000003662 0.000002977 13 1 -0.000005300 -0.000005018 -0.000001679 14 1 0.000000399 -0.000004228 -0.000001794 15 1 -0.000000550 0.000000436 -0.000003515 16 1 0.000000818 0.000001106 -0.000001404 17 1 -0.000001677 0.000001056 -0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901670 RMS 0.000433895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998999 RMS 0.000172372 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 46 out of 51 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= -2.57D-07 DEPred=-2.57D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.48D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01368 0.01760 Eigenvalues --- 0.02020 0.02728 0.03050 0.03308 0.06612 Eigenvalues --- 0.06728 0.07115 0.07798 0.11443 0.11508 Eigenvalues --- 0.11767 0.13476 0.13873 0.14193 0.15741 Eigenvalues --- 0.16251 0.16712 0.17049 0.17314 0.17806 Eigenvalues --- 0.19391 0.21213 0.24299 0.31690 0.32394 Eigenvalues --- 0.33283 0.33678 0.33826 0.33858 0.34320 Eigenvalues --- 0.34346 0.34923 0.34968 0.35826 0.36169 Eigenvalues --- 0.38252 0.53762 0.62320 0.631021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.20298154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11040 -0.11040 Iteration 1 RMS(Cart)= 0.00026211 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83462 -0.00001 0.00000 -0.00002 -0.00002 2.83460 R2 2.07627 0.00000 0.00000 0.00000 0.00000 2.07628 R3 2.07671 -0.00000 0.00000 -0.00000 -0.00000 2.07671 R4 2.06973 0.00000 -0.00000 0.00001 0.00001 2.06974 R5 2.53589 -0.00002 -0.00000 -0.00004 -0.00004 2.53585 R6 2.06104 -0.00000 0.00000 -0.00000 0.00000 2.06104 R7 2.77217 0.00002 0.00003 0.00004 0.00007 2.77223 R8 2.06293 0.00001 -0.00001 0.00003 0.00002 2.06294 R9 2.53457 -0.00002 -0.00001 -0.00004 -0.00004 2.53453 R10 2.06330 0.00000 -0.00001 0.00002 0.00001 2.06331 R11 2.82864 -0.00000 -0.00000 -0.00000 -0.00000 2.82864 R12 2.05880 -0.00000 0.00000 -0.00001 -0.00001 2.05879 R13 2.70000 0.00000 0.00000 0.00001 0.00001 2.70001 R14 2.08785 0.00000 0.00000 -0.00001 -0.00000 2.08785 R15 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 R16 1.83205 0.00000 -0.00000 0.00000 0.00000 1.83206 A1 1.94326 0.00000 0.00000 0.00000 0.00001 1.94327 A2 1.94010 0.00000 0.00002 0.00000 0.00002 1.94011 A3 1.94828 0.00000 -0.00000 0.00001 0.00001 1.94828 A4 1.85761 -0.00000 -0.00001 -0.00000 -0.00001 1.85759 A5 1.88745 -0.00000 -0.00001 -0.00002 -0.00003 1.88743 A6 1.88347 -0.00000 0.00000 0.00000 0.00001 1.88348 A7 2.18181 -0.00001 -0.00001 -0.00004 -0.00005 2.18176 A8 2.03093 0.00000 0.00000 -0.00001 -0.00001 2.03093 A9 2.07043 0.00001 0.00001 0.00005 0.00005 2.07048 A10 2.19241 0.00003 -0.00007 0.00020 0.00013 2.19254 A11 2.06693 0.00001 -0.00000 -0.00004 -0.00005 2.06688 A12 2.02317 -0.00002 0.00007 -0.00015 -0.00008 2.02309 A13 2.19539 0.00002 -0.00006 0.00016 0.00010 2.19549 A14 2.02320 -0.00001 0.00007 -0.00012 -0.00005 2.02315 A15 2.06407 0.00000 -0.00001 -0.00004 -0.00005 2.06401 A16 2.16799 -0.00000 -0.00000 -0.00002 -0.00002 2.16797 A17 2.09795 0.00001 0.00001 0.00005 0.00006 2.09800 A18 2.01721 -0.00000 -0.00001 -0.00003 -0.00004 2.01717 A19 1.89578 0.00000 -0.00000 -0.00000 -0.00000 1.89578 A20 1.90933 -0.00000 0.00001 -0.00001 0.00000 1.90933 A21 1.91962 0.00000 0.00000 0.00001 0.00001 1.91963 A22 1.92229 -0.00000 0.00000 -0.00001 -0.00001 1.92228 A23 1.94745 -0.00000 -0.00000 0.00000 0.00000 1.94746 A24 1.86917 -0.00000 -0.00001 0.00000 -0.00000 1.86917 A25 1.87669 0.00000 0.00000 -0.00000 -0.00000 1.87669 D1 2.12495 -0.00000 -0.00002 -0.00002 -0.00004 2.12491 D2 -1.01090 -0.00000 -0.00007 -0.00000 -0.00007 -1.01096 D3 -2.09031 -0.00000 -0.00002 -0.00002 -0.00004 -2.09035 D4 1.05702 -0.00000 -0.00006 -0.00000 -0.00007 1.05696 D5 0.01368 0.00000 -0.00001 -0.00001 -0.00002 0.01366 D6 -3.12217 0.00000 -0.00005 0.00001 -0.00004 -3.12221 D7 3.12120 -0.00025 0.00008 0.00006 0.00013 3.12134 D8 -0.06144 0.00026 0.00004 0.00009 0.00013 -0.06131 D9 -0.02625 -0.00025 0.00012 0.00003 0.00015 -0.02609 D10 3.07429 0.00026 0.00009 0.00007 0.00015 3.07444 D11 -0.62832 0.00100 0.00000 0.00000 0.00000 -0.62832 D12 2.54895 0.00050 0.00006 -0.00008 -0.00002 2.54893 D13 2.55342 0.00051 0.00004 -0.00003 0.00000 2.55342 D14 -0.55251 0.00001 0.00010 -0.00011 -0.00002 -0.55252 D15 3.08624 -0.00025 0.00009 0.00003 0.00012 3.08636 D16 -0.04540 -0.00025 0.00014 -0.00001 0.00013 -0.04527 D17 -0.09178 0.00026 0.00003 0.00011 0.00014 -0.09164 D18 3.05977 0.00026 0.00008 0.00007 0.00015 3.05992 D19 2.24080 0.00000 -0.00005 -0.00008 -0.00013 2.24067 D20 -1.94359 0.00000 -0.00004 -0.00010 -0.00014 -1.94373 D21 0.10485 -0.00000 -0.00005 -0.00009 -0.00014 0.10471 D22 -0.91033 0.00000 -0.00010 -0.00004 -0.00014 -0.91047 D23 1.18847 -0.00000 -0.00009 -0.00006 -0.00015 1.18832 D24 -3.04628 -0.00000 -0.00010 -0.00005 -0.00015 -3.04643 D25 2.96612 -0.00000 -0.00001 -0.00004 -0.00004 2.96607 D26 0.87538 -0.00000 -0.00002 -0.00002 -0.00004 0.87534 D27 -1.19809 0.00000 -0.00001 -0.00002 -0.00003 -1.19812 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-9.103812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3419 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0907 -DE/DX = 0.0 ! ! R7 R(3,4) 1.467 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3412 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4969 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4288 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3407 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1593 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.628 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.433 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.143 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9149 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0083 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.364 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.6269 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.6161 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.4263 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.9192 -DE/DX = 0.0 ! ! A13 A(3,4,5) 125.7866 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.9208 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.2623 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.2168 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2036 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5774 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6202 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3964 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9864 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.1393 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5809 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.0957 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5264 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.7509 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -57.9202 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.7659 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 60.563 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.784 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -178.8871 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.8318 -DE/DX = -0.0002 ! ! D8 D(1,2,3,13) -3.5205 -DE/DX = 0.0003 ! ! D9 D(14,2,3,4) -1.504 -DE/DX = -0.0002 ! ! D10 D(14,2,3,13) 176.1438 -DE/DX = 0.0003 ! ! D11 D(2,3,4,5) -36.0001 -DE/DX = 0.001 ! ! D12 D(2,3,4,12) 146.0438 -DE/DX = 0.0005 ! ! D13 D(13,3,4,5) 146.2999 -DE/DX = 0.0005 ! ! D14 D(13,3,4,12) -31.6562 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.8285 -DE/DX = -0.0002 ! ! D16 D(3,4,5,11) -2.6013 -DE/DX = -0.0002 ! ! D17 D(12,4,5,6) -5.2586 -DE/DX = 0.0003 ! ! D18 D(12,4,5,11) 175.3117 -DE/DX = 0.0003 ! ! D19 D(4,5,6,7) 128.3883 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.3593 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 6.0073 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.1581 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 68.0943 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -174.5391 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.9459 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.1556 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.6457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02134962 RMS(Int)= 0.01083686 Iteration 2 RMS(Cart)= 0.00047349 RMS(Int)= 0.01083406 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.01083406 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083406 Iteration 1 RMS(Cart)= 0.01066888 RMS(Int)= 0.00547635 Iteration 2 RMS(Cart)= 0.00536763 RMS(Int)= 0.00612148 Iteration 3 RMS(Cart)= 0.00270703 RMS(Int)= 0.00685322 Iteration 4 RMS(Cart)= 0.00136674 RMS(Int)= 0.00729565 Iteration 5 RMS(Cart)= 0.00069041 RMS(Int)= 0.00753419 Iteration 6 RMS(Cart)= 0.00034885 RMS(Int)= 0.00765816 Iteration 7 RMS(Cart)= 0.00017629 RMS(Int)= 0.00772164 Iteration 8 RMS(Cart)= 0.00008910 RMS(Int)= 0.00775392 Iteration 9 RMS(Cart)= 0.00004503 RMS(Int)= 0.00777029 Iteration 10 RMS(Cart)= 0.00002276 RMS(Int)= 0.00777858 Iteration 11 RMS(Cart)= 0.00001150 RMS(Int)= 0.00778277 Iteration 12 RMS(Cart)= 0.00000581 RMS(Int)= 0.00778489 Iteration 13 RMS(Cart)= 0.00000294 RMS(Int)= 0.00778596 Iteration 14 RMS(Cart)= 0.00000148 RMS(Int)= 0.00778650 Iteration 15 RMS(Cart)= 0.00000075 RMS(Int)= 0.00778678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587830 -0.232189 0.014091 2 6 0 0.584996 0.038755 1.489431 3 6 0 -0.515541 0.197529 2.240808 4 6 0 -0.536308 0.401598 3.693467 5 6 0 0.379458 -0.051516 4.562403 6 6 0 0.381850 0.266822 6.025015 7 8 0 0.475247 -0.956201 6.757935 8 1 0 0.636883 -0.728560 7.686347 9 1 0 1.244665 0.916610 6.257666 10 1 0 -0.528345 0.829617 6.289632 11 1 0 1.194335 -0.687563 4.218151 12 1 0 -1.365688 0.997292 4.080047 13 1 0 -1.490213 0.154865 1.750940 14 1 0 1.561321 0.114194 1.969903 15 1 0 1.143230 0.541798 -0.533540 16 1 0 1.080827 -1.187890 -0.212735 17 1 0 -0.429130 -0.273155 -0.390816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500016 0.000000 3 C 2.521974 1.341998 0.000000 4 C 3.899126 2.499351 1.467070 0.000000 5 C 4.556666 3.081161 2.500570 1.341264 0.000000 6 C 6.035118 4.545856 3.889773 2.509441 1.496856 7 O 6.783532 5.362752 4.766255 3.501117 2.376550 8 H 7.688453 6.244456 5.642660 4.312391 3.206818 9 H 6.382272 4.893041 4.444159 3.164208 2.135361 10 H 6.461865 4.990683 4.097887 2.631223 2.140986 11 H 4.271924 2.888727 2.759882 2.111087 1.089537 12 H 4.675453 3.381605 2.178342 1.091864 2.092415 13 H 2.735821 2.094841 1.091684 2.178124 3.382689 14 H 2.211983 1.090759 2.096113 2.730077 2.854000 15 H 1.098828 2.158029 3.250700 4.550615 5.186907 16 H 1.099027 2.155893 3.238464 4.516638 4.958348 17 H 1.095370 2.158950 2.674781 4.141032 5.023675 6 7 8 9 10 6 C 0.000000 7 O 1.428874 0.000000 8 H 1.953420 0.969482 0.000000 9 H 1.104898 2.085592 2.262103 0.000000 10 H 1.102367 2.101345 2.395096 1.775430 0.000000 11 H 2.199032 2.653254 3.512950 2.595289 3.092005 12 H 2.714843 3.791604 4.471493 3.400364 2.368866 13 H 4.667426 5.492494 6.366633 5.326385 4.688305 14 H 4.225918 5.024993 5.851713 4.373677 4.851659 15 H 6.608325 7.473674 8.332871 6.802297 7.030838 16 H 6.443158 7.000760 7.924870 6.806016 6.995752 17 H 6.489387 7.238030 8.159922 6.958407 6.771583 11 12 13 14 15 11 H 0.000000 12 H 3.067822 0.000000 13 H 3.742140 2.479905 0.000000 14 H 2.414976 3.714829 3.059650 0.000000 15 H 4.908411 5.271369 3.507647 2.573882 0.000000 16 H 4.460489 5.402632 3.502750 2.586544 1.760292 17 H 4.904074 4.741286 2.428212 3.112062 1.776749 16 17 16 H 0.000000 17 H 1.774379 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7128375 0.8837328 0.8455033 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.8214551530 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.23D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.014898 -0.000709 -0.002803 Rot= 0.999991 -0.000091 -0.001283 -0.003925 Ang= -0.47 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) = -309.827089045 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001399 0.000343164 0.000020556 2 6 -0.000020801 0.000034295 -0.000365815 3 6 -0.000693216 -0.003405692 0.000668144 4 6 0.001576026 0.003287303 -0.000707658 5 6 -0.000092977 -0.000015249 0.000507675 6 6 -0.000190146 -0.000352056 -0.000168060 7 8 0.000031628 0.000066968 0.000093357 8 1 0.000001355 -0.000013293 0.000039098 9 1 0.000002142 -0.000021557 -0.000065906 10 1 0.000051385 -0.000034638 -0.000018714 11 1 -0.000184535 -0.000208478 0.000305645 12 1 -0.000687209 -0.001257432 0.000150187 13 1 0.000192936 0.001352431 -0.000195111 14 1 -0.000029239 0.000270042 -0.000315893 15 1 -0.000024328 -0.000081931 -0.000063684 16 1 -0.000004502 0.000038739 0.000077267 17 1 0.000072879 -0.000002617 0.000038911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405692 RMS 0.000784665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244589 RMS 0.000368182 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 47 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01372 0.01759 Eigenvalues --- 0.02017 0.02728 0.03051 0.03308 0.06612 Eigenvalues --- 0.06728 0.07115 0.07798 0.11432 0.11503 Eigenvalues --- 0.11767 0.13466 0.13868 0.14191 0.15742 Eigenvalues --- 0.16247 0.16711 0.17048 0.17312 0.17806 Eigenvalues --- 0.19388 0.21211 0.24300 0.31690 0.32394 Eigenvalues --- 0.33285 0.33678 0.33826 0.33858 0.34320 Eigenvalues --- 0.34346 0.34923 0.34968 0.35829 0.36169 Eigenvalues --- 0.38251 0.53762 0.62318 0.631021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53820750D-04 EMin= 2.26082883D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517936 RMS(Int)= 0.00030783 Iteration 2 RMS(Cart)= 0.00064067 RMS(Int)= 0.00007782 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007782 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83462 -0.00013 0.00000 -0.00051 -0.00051 2.83411 R2 2.07648 -0.00004 0.00000 -0.00011 -0.00011 2.07638 R3 2.07686 -0.00005 0.00000 -0.00003 -0.00003 2.07683 R4 2.06995 -0.00008 0.00000 -0.00020 -0.00020 2.06975 R5 2.53601 0.00026 0.00000 0.00072 0.00072 2.53673 R6 2.06124 -0.00015 0.00000 -0.00026 -0.00026 2.06098 R7 2.77236 0.00033 0.00000 -0.00122 -0.00122 2.77114 R8 2.06298 -0.00014 0.00000 -0.00054 -0.00054 2.06244 R9 2.53462 0.00038 0.00000 0.00088 0.00088 2.53550 R10 2.06332 -0.00011 0.00000 -0.00051 -0.00051 2.06281 R11 2.82865 -0.00019 0.00000 -0.00061 -0.00061 2.82804 R12 2.05893 -0.00011 0.00000 -0.00013 -0.00013 2.05880 R13 2.70018 0.00002 0.00000 0.00002 0.00002 2.70020 R14 2.08795 -0.00002 0.00000 -0.00001 -0.00001 2.08794 R15 2.08317 -0.00006 0.00000 -0.00016 -0.00016 2.08302 R16 1.83206 0.00003 0.00000 0.00004 0.00004 1.83209 A1 1.94325 0.00017 0.00000 0.00049 0.00049 1.94374 A2 1.94004 -0.00013 0.00000 -0.00014 -0.00014 1.93990 A3 1.94827 -0.00002 0.00000 -0.00003 -0.00003 1.94824 A4 1.85764 -0.00002 0.00000 -0.00033 -0.00033 1.85731 A5 1.88744 -0.00004 0.00000 0.00013 0.00013 1.88758 A6 1.88352 0.00004 0.00000 -0.00015 -0.00015 1.88337 A7 2.18169 -0.00010 0.00000 -0.00117 -0.00117 2.18052 A8 2.03091 -0.00017 0.00000 -0.00178 -0.00178 2.02913 A9 2.07057 0.00028 0.00000 0.00293 0.00293 2.07350 A10 2.19255 0.00099 0.00000 0.00821 0.00796 2.20051 A11 2.06725 -0.00055 0.00000 -0.00355 -0.00380 2.06345 A12 2.02319 -0.00042 0.00000 -0.00389 -0.00414 2.01905 A13 2.19547 0.00105 0.00000 0.00881 0.00854 2.20400 A14 2.02330 -0.00049 0.00000 -0.00447 -0.00474 2.01856 A15 2.06413 -0.00053 0.00000 -0.00336 -0.00364 2.06049 A16 2.16793 -0.00008 0.00000 -0.00103 -0.00104 2.16689 A17 2.09806 0.00027 0.00000 0.00323 0.00322 2.10128 A18 2.01716 -0.00020 0.00000 -0.00216 -0.00216 2.01500 A19 1.89576 0.00027 0.00000 0.00052 0.00052 1.89628 A20 1.90929 -0.00014 0.00000 -0.00001 -0.00001 1.90927 A21 1.91964 -0.00005 0.00000 0.00002 0.00002 1.91966 A22 1.92232 -0.00006 0.00000 -0.00040 -0.00040 1.92191 A23 1.94747 -0.00006 0.00000 -0.00006 -0.00006 1.94741 A24 1.86918 0.00004 0.00000 -0.00008 -0.00008 1.86911 A25 1.87667 0.00004 0.00000 -0.00003 -0.00003 1.87664 D1 2.12491 -0.00008 0.00000 -0.00047 -0.00047 2.12444 D2 -1.01096 0.00012 0.00000 0.00300 0.00300 -1.00796 D3 -2.09035 -0.00008 0.00000 -0.00066 -0.00066 -2.09101 D4 1.05696 0.00012 0.00000 0.00282 0.00281 1.05977 D5 0.01366 -0.00013 0.00000 -0.00097 -0.00097 0.01270 D6 -3.12221 0.00006 0.00000 0.00251 0.00251 -3.11970 D7 3.08958 0.00060 0.00000 0.02187 0.02187 3.11145 D8 -0.02956 -0.00049 0.00000 -0.02157 -0.02157 -0.05113 D9 -0.05785 0.00040 0.00000 0.01831 0.01830 -0.03955 D10 3.10620 -0.00069 0.00000 -0.02514 -0.02514 3.08106 D11 -0.50266 -0.00095 0.00000 0.00000 0.00000 -0.50265 D12 2.61239 0.00018 0.00000 0.04447 0.04446 2.65685 D13 2.61698 0.00011 0.00000 0.04247 0.04247 2.65945 D14 -0.55116 0.00124 0.00000 0.08694 0.08693 -0.46423 D15 3.05460 0.00066 0.00000 0.02401 0.02402 3.07862 D16 -0.07703 0.00045 0.00000 0.01956 0.01956 -0.05747 D17 -0.05988 -0.00051 0.00000 -0.02139 -0.02139 -0.08127 D18 3.09167 -0.00071 0.00000 -0.02584 -0.02584 3.06583 D19 2.24067 -0.00007 0.00000 -0.00083 -0.00083 2.23984 D20 -1.94372 -0.00006 0.00000 -0.00102 -0.00101 -1.94474 D21 0.10471 -0.00013 0.00000 -0.00111 -0.00110 0.10361 D22 -0.91047 0.00013 0.00000 0.00346 0.00346 -0.90701 D23 1.18832 0.00013 0.00000 0.00327 0.00327 1.19160 D24 -3.04643 0.00007 0.00000 0.00318 0.00318 -3.04325 D25 2.96606 -0.00003 0.00000 -0.00246 -0.00246 2.96360 D26 0.87537 0.00001 0.00000 -0.00252 -0.00252 0.87285 D27 -1.19814 0.00004 0.00000 -0.00213 -0.00213 -1.20027 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.062308 0.001800 NO RMS Displacement 0.024841 0.001200 NO Predicted change in Energy=-1.289743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577766 -0.231365 0.002046 2 6 0 0.592368 0.022595 1.480061 3 6 0 -0.500061 0.188064 2.242429 4 6 0 -0.516497 0.402024 3.693069 5 6 0 0.396073 -0.040858 4.571313 6 6 0 0.374073 0.270744 6.034880 7 8 0 0.476715 -0.953642 6.764297 8 1 0 0.624646 -0.727259 7.695318 9 1 0 1.223613 0.932606 6.281880 10 1 0 -0.547998 0.818355 6.289709 11 1 0 1.224154 -0.665465 4.238006 12 1 0 -1.369172 0.964319 4.078224 13 1 0 -1.475940 0.184421 1.753763 14 1 0 1.574853 0.081793 1.949826 15 1 0 1.138469 0.540940 -0.542432 16 1 0 1.055669 -1.190939 -0.240131 17 1 0 -0.443315 -0.254330 -0.393513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499746 0.000000 3 C 2.521300 1.342382 0.000000 4 C 3.901569 2.504187 1.466425 0.000000 5 C 4.576845 3.098128 2.505825 1.341730 0.000000 6 C 6.057119 4.566794 3.892766 2.508870 1.496532 7 O 6.801465 5.374901 4.764962 3.500963 2.376732 8 H 7.709381 6.260411 5.642409 4.312249 3.206681 9 H 6.419366 4.927886 4.454499 3.164087 2.135063 10 H 6.473328 5.006634 4.096345 2.629994 2.140655 11 H 4.306927 2.911845 2.771959 2.113375 1.089470 12 H 4.672843 3.388943 2.174412 1.091593 2.090360 13 H 2.731136 2.092606 1.091396 2.174577 3.390246 14 H 2.210452 1.090624 2.098137 2.741384 2.876936 15 H 1.098771 2.158097 3.250347 4.549470 5.200003 16 H 1.099010 2.155545 3.238063 4.525406 4.990766 17 H 1.095263 2.158612 2.673411 4.139602 5.039805 6 7 8 9 10 6 C 0.000000 7 O 1.428883 0.000000 8 H 1.953421 0.969502 0.000000 9 H 1.104893 2.085309 2.260911 0.000000 10 H 1.102285 2.101248 2.395778 1.775309 0.000000 11 H 2.197244 2.650255 3.509449 2.594466 3.090587 12 H 2.710803 3.781647 4.463196 3.402887 2.363535 13 H 4.664543 5.496680 6.367550 5.324585 4.673088 14 H 4.262070 5.045509 5.879468 4.428763 4.887086 15 H 6.627092 7.487321 8.350621 6.836073 7.042676 16 H 6.478955 7.032319 7.960662 6.861070 7.017680 17 H 6.501389 7.250498 8.172722 6.982001 6.769569 11 12 13 14 15 11 H 0.000000 12 H 3.067094 0.000000 13 H 3.766201 2.454131 0.000000 14 H 2.432520 3.738477 3.058808 0.000000 15 H 4.931059 5.274275 3.497821 2.571497 0.000000 16 H 4.512009 5.401221 3.503752 2.585596 1.760013 17 H 4.939681 4.726388 2.422728 3.110822 1.776702 16 17 16 H 0.000000 17 H 1.774180 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8465629 0.8787601 0.8415745 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6225767317 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.23D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.006361 -0.008553 0.001268 Rot= 1.000000 0.000587 -0.000101 0.000559 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) = -309.827216700 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005719 0.000009394 -0.000007271 2 6 -0.000010608 -0.000019160 0.000073107 3 6 -0.000009087 0.000011568 -0.000090128 4 6 -0.000012275 -0.000007582 0.000098680 5 6 0.000001930 0.000014544 -0.000087439 6 6 -0.000017171 -0.000017129 0.000011294 7 8 0.000000883 0.000004443 0.000004527 8 1 0.000000640 -0.000001729 -0.000000571 9 1 0.000001870 0.000002195 0.000000034 10 1 -0.000000656 0.000004551 -0.000000995 11 1 0.000028934 0.000038978 -0.000019865 12 1 0.000008224 -0.000004344 0.000008751 13 1 0.000006020 -0.000002426 -0.000007867 14 1 0.000005202 -0.000043803 0.000023384 15 1 -0.000001712 0.000001284 -0.000005105 16 1 0.000003438 0.000004810 0.000001534 17 1 0.000000088 0.000004409 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098680 RMS 0.000027489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113536 RMS 0.000030853 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 47 out of 51 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= -1.28D-04 DEPred=-1.29D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.5499D+00 3.7528D-01 Trust test= 9.90D-01 RLast= 1.25D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00233 0.00290 0.01350 0.01762 Eigenvalues --- 0.02031 0.02727 0.03048 0.03308 0.06611 Eigenvalues --- 0.06727 0.07115 0.07796 0.11439 0.11508 Eigenvalues --- 0.11767 0.13491 0.13897 0.14195 0.15765 Eigenvalues --- 0.16251 0.16719 0.17068 0.17462 0.17815 Eigenvalues --- 0.19390 0.21216 0.24296 0.31690 0.32394 Eigenvalues --- 0.33286 0.33678 0.33826 0.33858 0.34320 Eigenvalues --- 0.34346 0.34924 0.34968 0.35834 0.36172 Eigenvalues --- 0.38253 0.53762 0.62341 0.631221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38156616D-07 EMin= 2.26074167D-03 Quartic linear search produced a step of 0.00827. Iteration 1 RMS(Cart)= 0.00093607 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83411 0.00001 -0.00000 0.00002 0.00001 2.83412 R2 2.07638 0.00000 -0.00000 0.00002 0.00002 2.07639 R3 2.07683 -0.00000 -0.00000 -0.00000 -0.00000 2.07683 R4 2.06975 0.00000 -0.00000 0.00000 0.00000 2.06975 R5 2.53673 -0.00005 0.00001 -0.00006 -0.00005 2.53668 R6 2.06098 0.00001 -0.00000 0.00002 0.00002 2.06100 R7 2.77114 0.00002 -0.00001 0.00019 0.00018 2.77133 R8 2.06244 -0.00000 -0.00000 -0.00005 -0.00005 2.06239 R9 2.53550 -0.00007 0.00001 -0.00010 -0.00009 2.53541 R10 2.06281 -0.00001 -0.00000 -0.00005 -0.00006 2.06275 R11 2.82804 0.00001 -0.00001 0.00004 0.00003 2.82807 R12 2.05880 0.00001 -0.00000 0.00001 0.00001 2.05881 R13 2.70020 0.00000 0.00000 0.00001 0.00001 2.70021 R14 2.08794 0.00000 -0.00000 0.00001 0.00001 2.08796 R15 2.08302 0.00000 -0.00000 0.00001 0.00001 2.08303 R16 1.83209 -0.00000 0.00000 -0.00000 -0.00000 1.83209 A1 1.94374 0.00000 0.00000 -0.00003 -0.00003 1.94371 A2 1.93990 -0.00000 -0.00000 0.00012 0.00012 1.94002 A3 1.94824 0.00000 -0.00000 -0.00000 -0.00000 1.94824 A4 1.85731 -0.00000 -0.00000 -0.00005 -0.00005 1.85725 A5 1.88758 -0.00001 0.00000 -0.00009 -0.00009 1.88749 A6 1.88337 0.00000 -0.00000 0.00005 0.00005 1.88342 A7 2.18052 -0.00000 -0.00001 -0.00001 -0.00002 2.18050 A8 2.02913 0.00001 -0.00001 0.00008 0.00006 2.02919 A9 2.07350 -0.00001 0.00002 -0.00007 -0.00004 2.07346 A10 2.20051 -0.00011 0.00007 -0.00058 -0.00052 2.19999 A11 2.06345 0.00005 -0.00003 0.00021 0.00017 2.06363 A12 2.01905 0.00007 -0.00003 0.00036 0.00033 2.01937 A13 2.20400 -0.00010 0.00007 -0.00053 -0.00046 2.20354 A14 2.01856 0.00006 -0.00004 0.00037 0.00033 2.01889 A15 2.06049 0.00004 -0.00003 0.00015 0.00011 2.06061 A16 2.16689 -0.00001 -0.00001 -0.00001 -0.00002 2.16687 A17 2.10128 -0.00001 0.00003 -0.00007 -0.00004 2.10124 A18 2.01500 0.00002 -0.00002 0.00007 0.00005 2.01506 A19 1.89628 0.00001 0.00000 -0.00001 -0.00000 1.89627 A20 1.90927 -0.00000 -0.00000 0.00005 0.00005 1.90933 A21 1.91966 -0.00000 0.00000 -0.00001 -0.00001 1.91965 A22 1.92191 -0.00000 -0.00000 -0.00001 -0.00001 1.92190 A23 1.94741 0.00000 -0.00000 -0.00001 -0.00001 1.94740 A24 1.86911 -0.00000 -0.00000 -0.00002 -0.00003 1.86908 A25 1.87664 0.00000 -0.00000 0.00000 0.00000 1.87664 D1 2.12444 0.00000 -0.00000 -0.00033 -0.00033 2.12411 D2 -1.00796 -0.00000 0.00002 -0.00084 -0.00082 -1.00877 D3 -2.09101 0.00000 -0.00001 -0.00033 -0.00034 -2.09135 D4 1.05977 -0.00001 0.00002 -0.00085 -0.00083 1.05895 D5 0.01270 0.00001 -0.00001 -0.00019 -0.00020 0.01250 D6 -3.11970 -0.00000 0.00002 -0.00071 -0.00069 -3.12039 D7 3.11145 0.00002 0.00018 0.00100 0.00118 3.11264 D8 -0.05113 0.00004 -0.00018 0.00029 0.00011 -0.05102 D9 -0.03955 0.00003 0.00015 0.00153 0.00169 -0.03787 D10 3.08106 0.00005 -0.00021 0.00081 0.00061 3.08167 D11 -0.50265 0.00007 0.00000 0.00000 -0.00000 -0.50265 D12 2.65685 0.00005 0.00037 0.00057 0.00093 2.65778 D13 2.65945 0.00005 0.00035 0.00070 0.00105 2.66051 D14 -0.46423 0.00003 0.00072 0.00127 0.00199 -0.46224 D15 3.07862 0.00001 0.00020 0.00077 0.00096 3.07958 D16 -0.05747 0.00002 0.00016 0.00147 0.00163 -0.05584 D17 -0.08127 0.00003 -0.00018 0.00019 0.00001 -0.08126 D18 3.06583 0.00005 -0.00021 0.00089 0.00068 3.06651 D19 2.23984 0.00000 -0.00001 -0.00054 -0.00054 2.23930 D20 -1.94474 0.00001 -0.00001 -0.00052 -0.00053 -1.94526 D21 0.10361 0.00000 -0.00001 -0.00052 -0.00053 0.10308 D22 -0.90701 -0.00001 0.00003 -0.00121 -0.00118 -0.90819 D23 1.19160 -0.00001 0.00003 -0.00119 -0.00116 1.19043 D24 -3.04325 -0.00001 0.00003 -0.00119 -0.00116 -3.04441 D25 2.96360 -0.00000 -0.00002 -0.00006 -0.00008 2.96352 D26 0.87285 -0.00000 -0.00002 -0.00012 -0.00014 0.87271 D27 -1.20027 0.00000 -0.00002 -0.00008 -0.00010 -1.20036 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003605 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-2.772941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577991 -0.231425 0.002440 2 6 0 0.592018 0.021918 1.480573 3 6 0 -0.500679 0.187708 2.242440 4 6 0 -0.516899 0.402447 3.693065 5 6 0 0.396091 -0.040206 4.570916 6 6 0 0.374206 0.270863 6.034615 7 8 0 0.476986 -0.953791 6.763575 8 1 0 0.625063 -0.727744 7.694655 9 1 0 1.223707 0.932704 6.281834 10 1 0 -0.547888 0.818315 6.289725 11 1 0 1.224801 -0.663693 4.237056 12 1 0 -1.369836 0.964105 4.078485 13 1 0 -1.476377 0.184763 1.753470 14 1 0 1.574275 0.079885 1.950991 15 1 0 1.139144 0.540979 -0.541450 16 1 0 1.055731 -1.191000 -0.240053 17 1 0 -0.442920 -0.253825 -0.393593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499753 0.000000 3 C 2.521270 1.342354 0.000000 4 C 3.901447 2.503921 1.466522 0.000000 5 C 4.576093 3.097170 2.505582 1.341683 0.000000 6 C 6.056481 4.566039 3.892677 2.508833 1.496549 7 O 6.800365 5.373579 4.764400 3.500746 2.376750 8 H 7.708354 6.259225 5.641985 4.312091 3.206694 9 H 6.418952 4.927542 4.454798 3.164270 2.135122 10 H 6.472983 5.006153 4.096389 2.629933 2.140668 11 H 4.305484 2.910098 2.771400 2.113315 1.089477 12 H 4.673058 3.389061 2.174692 1.091563 2.090365 13 H 2.731254 2.092666 1.091370 2.174859 3.390391 14 H 2.210508 1.090633 2.098095 2.740780 2.875160 15 H 1.098780 2.158089 3.250210 4.548932 5.198671 16 H 1.099009 2.155633 3.238212 4.525666 4.990478 17 H 1.095264 2.158618 2.673380 4.139679 5.039437 6 7 8 9 10 6 C 0.000000 7 O 1.428889 0.000000 8 H 1.953427 0.969502 0.000000 9 H 1.104899 2.085313 2.260868 0.000000 10 H 1.102290 2.101252 2.395817 1.775302 0.000000 11 H 2.197300 2.650790 3.509812 2.594149 3.090668 12 H 2.710851 3.781373 4.463032 3.403262 2.363563 13 H 4.664791 5.496643 6.367606 5.325031 4.673445 14 H 4.260590 5.043164 5.877325 4.427912 4.886048 15 H 6.625913 7.485732 8.349093 6.835042 7.041870 16 H 6.478655 7.031502 7.959878 6.861002 7.017616 17 H 6.501143 7.249913 8.172206 6.981893 6.769582 11 12 13 14 15 11 H 0.000000 12 H 3.067085 0.000000 13 H 3.766224 2.454470 0.000000 14 H 2.429225 3.738431 3.058838 0.000000 15 H 4.928761 5.274260 3.497785 2.571810 0.000000 16 H 4.511223 5.401631 3.504059 2.585480 1.759986 17 H 4.938846 4.726734 2.422865 3.110870 1.776655 16 17 16 H 0.000000 17 H 1.774212 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.8404322 0.8790305 0.8417823 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6337279249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.23D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000331 -0.000211 -0.000122 Rot= 1.000000 0.000012 -0.000016 -0.000026 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) = -309.827216983 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002835 -0.000002548 -0.000011170 2 6 -0.000014794 -0.000074919 0.000021557 3 6 0.000036626 0.000156628 -0.000031917 4 6 -0.000061769 -0.000150306 0.000034620 5 6 0.000042659 0.000063364 -0.000020183 6 6 -0.000002640 0.000002938 0.000010107 7 8 0.000001408 0.000001971 -0.000001122 8 1 0.000000508 0.000000187 -0.000000200 9 1 -0.000000401 -0.000001489 -0.000000913 10 1 -0.000000181 -0.000001426 -0.000002679 11 1 -0.000000488 0.000004604 0.000000711 12 1 -0.000001091 0.000002532 -0.000002675 13 1 -0.000001999 -0.000003038 -0.000000454 14 1 0.000000836 -0.000002935 -0.000001817 15 1 -0.000001325 0.000001470 0.000002112 16 1 -0.000000015 0.000002246 0.000003582 17 1 -0.000000168 0.000000721 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156628 RMS 0.000036354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081750 RMS 0.000014339 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 47 out of 51 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-07 DEPred=-2.77D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.74D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01354 0.01762 Eigenvalues --- 0.02030 0.02726 0.02908 0.03306 0.06615 Eigenvalues --- 0.06727 0.07114 0.07796 0.11435 0.11508 Eigenvalues --- 0.11773 0.13570 0.13998 0.14240 0.15890 Eigenvalues --- 0.16252 0.16713 0.17076 0.17499 0.17952 Eigenvalues --- 0.19410 0.21157 0.24298 0.31690 0.32381 Eigenvalues --- 0.33297 0.33681 0.33826 0.33857 0.34319 Eigenvalues --- 0.34346 0.34929 0.34968 0.35877 0.36153 Eigenvalues --- 0.38265 0.53762 0.62260 0.629841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.14703140D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04542 -0.04542 Iteration 1 RMS(Cart)= 0.00009982 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 0.00000 0.00000 0.00002 0.00002 2.83414 R2 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 R3 2.07683 -0.00000 -0.00000 -0.00001 -0.00001 2.07682 R4 2.06975 -0.00000 0.00000 -0.00000 -0.00000 2.06975 R5 2.53668 -0.00001 -0.00000 -0.00002 -0.00002 2.53666 R6 2.06100 -0.00000 0.00000 -0.00000 0.00000 2.06100 R7 2.77133 0.00001 0.00001 0.00002 0.00003 2.77135 R8 2.06239 0.00000 -0.00000 0.00001 0.00001 2.06240 R9 2.53541 -0.00001 -0.00000 -0.00001 -0.00001 2.53540 R10 2.06275 0.00000 -0.00000 0.00001 0.00000 2.06276 R11 2.82807 0.00001 0.00000 0.00002 0.00002 2.82809 R12 2.05881 -0.00000 0.00000 -0.00001 -0.00001 2.05880 R13 2.70021 -0.00000 0.00000 -0.00000 -0.00000 2.70021 R14 2.08796 -0.00000 0.00000 -0.00001 -0.00001 2.08795 R15 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08302 R16 1.83209 -0.00000 -0.00000 -0.00000 -0.00000 1.83209 A1 1.94371 -0.00000 -0.00000 -0.00003 -0.00003 1.94369 A2 1.94002 -0.00000 0.00001 -0.00002 -0.00001 1.94000 A3 1.94824 0.00000 -0.00000 0.00000 0.00000 1.94825 A4 1.85725 0.00000 -0.00000 0.00002 0.00002 1.85727 A5 1.88749 0.00000 -0.00000 0.00000 -0.00000 1.88749 A6 1.88342 0.00000 0.00000 0.00002 0.00002 1.88344 A7 2.18050 0.00000 -0.00000 0.00002 0.00001 2.18052 A8 2.02919 -0.00000 0.00000 -0.00004 -0.00004 2.02916 A9 2.07346 0.00000 -0.00000 0.00002 0.00002 2.07348 A10 2.19999 0.00000 -0.00002 0.00004 0.00002 2.20001 A11 2.06363 -0.00000 0.00001 -0.00001 -0.00001 2.06362 A12 2.01937 -0.00000 0.00001 -0.00003 -0.00002 2.01936 A13 2.20354 0.00001 -0.00002 0.00006 0.00004 2.20358 A14 2.01889 -0.00001 0.00001 -0.00006 -0.00004 2.01885 A15 2.06061 0.00000 0.00001 0.00000 0.00001 2.06061 A16 2.16687 -0.00001 -0.00000 -0.00003 -0.00003 2.16684 A17 2.10124 0.00000 -0.00000 0.00002 0.00002 2.10126 A18 2.01506 0.00000 0.00000 0.00001 0.00001 2.01507 A19 1.89627 0.00000 -0.00000 -0.00000 -0.00000 1.89627 A20 1.90933 -0.00000 0.00000 0.00000 0.00000 1.90933 A21 1.91965 -0.00000 -0.00000 -0.00002 -0.00002 1.91963 A22 1.92190 -0.00000 -0.00000 -0.00000 -0.00000 1.92190 A23 1.94740 0.00000 -0.00000 0.00001 0.00001 1.94741 A24 1.86908 0.00000 -0.00000 0.00002 0.00002 1.86910 A25 1.87664 -0.00000 0.00000 0.00000 0.00000 1.87664 D1 2.12411 0.00000 -0.00001 -0.00003 -0.00005 2.12406 D2 -1.00877 -0.00000 -0.00004 -0.00003 -0.00007 -1.00884 D3 -2.09135 -0.00000 -0.00002 -0.00004 -0.00005 -2.09140 D4 1.05895 -0.00000 -0.00004 -0.00003 -0.00007 1.05888 D5 0.01250 0.00000 -0.00001 -0.00002 -0.00003 0.01247 D6 -3.12039 0.00000 -0.00003 -0.00002 -0.00005 -3.12044 D7 3.11264 -0.00002 0.00005 0.00005 0.00010 3.11273 D8 -0.05102 0.00002 0.00000 0.00007 0.00007 -0.05095 D9 -0.03787 -0.00002 0.00008 0.00004 0.00012 -0.03775 D10 3.08167 0.00002 0.00003 0.00006 0.00009 3.08175 D11 -0.50265 0.00008 -0.00000 0.00000 -0.00000 -0.50265 D12 2.65778 0.00004 0.00004 -0.00008 -0.00003 2.65775 D13 2.66051 0.00004 0.00005 -0.00002 0.00003 2.66054 D14 -0.46224 0.00000 0.00009 -0.00009 -0.00000 -0.46224 D15 3.07958 -0.00002 0.00004 -0.00001 0.00004 3.07962 D16 -0.05584 -0.00002 0.00007 -0.00001 0.00007 -0.05577 D17 -0.08126 0.00002 0.00000 0.00007 0.00007 -0.08119 D18 3.06651 0.00002 0.00003 0.00007 0.00010 3.06661 D19 2.23930 0.00000 -0.00002 -0.00002 -0.00004 2.23926 D20 -1.94526 0.00000 -0.00002 -0.00002 -0.00005 -1.94531 D21 0.10308 0.00000 -0.00002 -0.00001 -0.00004 0.10304 D22 -0.90819 -0.00000 -0.00005 -0.00001 -0.00007 -0.90826 D23 1.19043 -0.00000 -0.00005 -0.00002 -0.00007 1.19036 D24 -3.04441 -0.00000 -0.00005 -0.00001 -0.00006 -3.04447 D25 2.96352 0.00000 -0.00000 0.00002 0.00001 2.96353 D26 0.87271 0.00000 -0.00001 0.00002 0.00001 0.87272 D27 -1.20036 -0.00000 -0.00000 -0.00001 -0.00001 -1.20037 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.774948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4998 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3424 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4665 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3417 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4965 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4289 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1049 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3666 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.155 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6261 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4128 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1454 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9117 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9337 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2641 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8004 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.0503 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.2371 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.7016 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.2537 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.6739 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.064 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.1527 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.3921 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4543 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6485 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3963 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9879 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.117 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5778 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.0906 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5234 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.7027 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -57.7985 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.8255 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 60.6733 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.7161 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -178.7852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.3409 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -2.9232 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -2.1695 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) 176.5664 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -28.8 -DE/DX = 0.0001 ! ! D12 D(2,3,4,12) 152.2797 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 152.4359 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -26.4844 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.4471 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -3.1993 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -4.6557 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 175.698 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 128.3023 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.4553 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.906 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.0356 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 68.2068 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -174.4319 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.797 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.0026 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.7757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02060232 RMS(Int)= 0.01083684 Iteration 2 RMS(Cart)= 0.00047940 RMS(Int)= 0.01083412 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.01083412 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083412 Iteration 1 RMS(Cart)= 0.01030838 RMS(Int)= 0.00547588 Iteration 2 RMS(Cart)= 0.00518962 RMS(Int)= 0.00612084 Iteration 3 RMS(Cart)= 0.00261778 RMS(Int)= 0.00685236 Iteration 4 RMS(Cart)= 0.00132162 RMS(Int)= 0.00729455 Iteration 5 RMS(Cart)= 0.00066750 RMS(Int)= 0.00753289 Iteration 6 RMS(Cart)= 0.00033720 RMS(Int)= 0.00765672 Iteration 7 RMS(Cart)= 0.00017035 RMS(Int)= 0.00772010 Iteration 8 RMS(Cart)= 0.00008607 RMS(Int)= 0.00775233 Iteration 9 RMS(Cart)= 0.00004349 RMS(Int)= 0.00776867 Iteration 10 RMS(Cart)= 0.00002197 RMS(Int)= 0.00777694 Iteration 11 RMS(Cart)= 0.00001110 RMS(Int)= 0.00778112 Iteration 12 RMS(Cart)= 0.00000561 RMS(Int)= 0.00778323 Iteration 13 RMS(Cart)= 0.00000283 RMS(Int)= 0.00778430 Iteration 14 RMS(Cart)= 0.00000143 RMS(Int)= 0.00778484 Iteration 15 RMS(Cart)= 0.00000072 RMS(Int)= 0.00778511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584651 -0.236302 0.012325 2 6 0 0.586672 0.006685 1.492278 3 6 0 -0.509302 0.218794 2.237892 4 6 0 -0.542521 0.387761 3.694353 5 6 0 0.392997 -0.026350 4.562417 6 6 0 0.368708 0.271071 6.028931 7 8 0 0.524131 -0.954918 6.746397 8 1 0 0.669449 -0.731237 7.678483 9 1 0 1.193374 0.963545 6.276588 10 1 0 -0.572430 0.779835 6.294678 11 1 0 1.243283 -0.614021 4.217801 12 1 0 -1.398926 0.938720 4.087473 13 1 0 -1.478825 0.234535 1.736976 14 1 0 1.562959 0.015401 1.978589 15 1 0 1.190146 0.512449 -0.517101 16 1 0 1.020815 -1.215767 -0.229331 17 1 0 -0.429764 -0.208199 -0.400003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499769 0.000000 3 C 2.521308 1.342419 0.000000 4 C 3.900936 2.503883 1.466606 0.000000 5 C 4.558964 3.076419 2.505525 1.341722 0.000000 6 C 6.041821 4.549574 3.891736 2.508826 1.496566 7 O 6.772576 5.341755 4.772022 3.500786 2.376805 8 H 7.682586 6.230610 5.647304 4.312113 3.206736 9 H 6.407118 4.916633 4.445765 3.164300 2.135152 10 H 6.468333 5.000432 4.095884 2.629888 2.140727 11 H 4.273464 2.871391 2.772215 2.113448 1.089544 12 H 4.682102 3.397988 2.175011 1.091571 2.089956 13 H 2.730209 2.092384 1.091393 2.175193 3.399249 14 H 2.210573 1.090738 2.098302 2.741449 2.836675 15 H 1.098883 2.158144 3.250284 4.555659 5.169842 16 H 1.099086 2.155646 3.238273 4.517812 4.976919 17 H 1.095373 2.158714 2.673413 4.139038 5.033450 6 7 8 9 10 6 C 0.000000 7 O 1.428973 0.000000 8 H 1.953481 0.969502 0.000000 9 H 1.104956 2.085451 2.260994 0.000000 10 H 1.102363 2.101395 2.395938 1.775427 0.000000 11 H 2.197376 2.650885 3.509893 2.594188 3.090804 12 H 2.709159 3.788652 4.467917 3.393060 2.362222 13 H 4.672856 5.524575 6.391346 5.317910 4.678841 14 H 4.230469 4.975206 5.817613 4.416828 4.875743 15 H 6.601785 7.440104 8.305750 6.808650 7.041201 16 H 6.465429 6.998251 7.930432 6.863393 7.005966 17 H 6.496033 7.248347 8.169686 6.970253 6.768702 11 12 13 14 15 11 H 0.000000 12 H 3.067451 0.000000 13 H 3.779472 2.455014 0.000000 14 H 2.347857 3.751356 3.059223 0.000000 15 H 4.867346 5.299727 3.504498 2.571870 0.000000 16 H 4.493170 5.397385 3.495417 2.585460 1.760175 17 H 4.928274 4.732033 2.421409 3.111051 1.776838 16 17 16 H 0.000000 17 H 1.774402 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.6285956 0.8861493 0.8447956 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.8184093590 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.013262 -0.001599 -0.002391 Rot= 0.999992 -0.000014 -0.001233 -0.003771 Ang= -0.45 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) = -309.827003263 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033654 0.000369068 0.000013615 2 6 0.000046410 0.000903791 -0.000466337 3 6 -0.001120593 -0.005185066 0.000584473 4 6 0.002244038 0.004994574 -0.000612302 5 6 -0.000536794 -0.000774324 0.000568494 6 6 -0.000182707 -0.000387506 -0.000147119 7 8 0.000025462 0.000068538 0.000101838 8 1 0.000003524 -0.000016651 0.000038947 9 1 0.000002115 -0.000028172 -0.000075188 10 1 0.000048377 -0.000029296 -0.000022210 11 1 -0.000131468 -0.000134136 0.000342656 12 1 -0.000665807 -0.001260103 0.000071426 13 1 0.000207530 0.001341371 -0.000107464 14 1 -0.000010860 0.000173407 -0.000343532 15 1 -0.000028700 -0.000076295 -0.000072065 16 1 -0.000001585 0.000042159 0.000085376 17 1 0.000067404 -0.000001361 0.000039392 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185066 RMS 0.001134784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750798 RMS 0.000479107 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 48 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00233 0.00290 0.01357 0.01762 Eigenvalues --- 0.02027 0.02728 0.02908 0.03306 0.06615 Eigenvalues --- 0.06727 0.07114 0.07796 0.11419 0.11502 Eigenvalues --- 0.11772 0.13559 0.13990 0.14234 0.15889 Eigenvalues --- 0.16246 0.16712 0.17077 0.17499 0.17952 Eigenvalues --- 0.19406 0.21156 0.24298 0.31690 0.32381 Eigenvalues --- 0.33298 0.33680 0.33826 0.33857 0.34320 Eigenvalues --- 0.34345 0.34929 0.34968 0.35879 0.36153 Eigenvalues --- 0.38264 0.53762 0.62258 0.629831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.86543890D-04 EMin= 2.25898645D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02873275 RMS(Int)= 0.00036264 Iteration 2 RMS(Cart)= 0.00079414 RMS(Int)= 0.00008685 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008685 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83415 -0.00012 0.00000 -0.00034 -0.00034 2.83382 R2 2.07659 -0.00003 0.00000 -0.00009 -0.00009 2.07650 R3 2.07697 -0.00006 0.00000 -0.00010 -0.00010 2.07687 R4 2.06996 -0.00008 0.00000 -0.00019 -0.00019 2.06976 R5 2.53681 0.00028 0.00000 0.00045 0.00045 2.53726 R6 2.06120 -0.00016 0.00000 -0.00025 -0.00025 2.06094 R7 2.77148 0.00053 0.00000 -0.00027 -0.00027 2.77121 R8 2.06243 -0.00012 0.00000 -0.00050 -0.00050 2.06194 R9 2.53549 0.00039 0.00000 0.00062 0.00062 2.53610 R10 2.06277 -0.00009 0.00000 -0.00047 -0.00047 2.06230 R11 2.82810 -0.00018 0.00000 -0.00033 -0.00033 2.82777 R12 2.05894 -0.00014 0.00000 -0.00020 -0.00020 2.05874 R13 2.70037 0.00003 0.00000 0.00004 0.00004 2.70040 R14 2.08806 -0.00003 0.00000 -0.00008 -0.00008 2.08799 R15 2.08316 -0.00006 0.00000 -0.00018 -0.00018 2.08299 R16 1.83209 0.00003 0.00000 0.00004 0.00004 1.83213 A1 1.94366 0.00018 0.00000 0.00016 0.00016 1.94382 A2 1.93994 -0.00014 0.00000 -0.00000 -0.00000 1.93994 A3 1.94824 -0.00002 0.00000 -0.00006 -0.00006 1.94818 A4 1.85732 -0.00002 0.00000 -0.00024 -0.00024 1.85708 A5 1.88751 -0.00004 0.00000 -0.00002 -0.00002 1.88749 A6 1.88348 0.00005 0.00000 0.00015 0.00015 1.88363 A7 2.18045 -0.00013 0.00000 -0.00129 -0.00129 2.17916 A8 2.02914 -0.00021 0.00000 -0.00229 -0.00229 2.02685 A9 2.07356 0.00034 0.00000 0.00357 0.00357 2.07713 A10 2.19972 0.00121 0.00000 0.00958 0.00929 2.20902 A11 2.06304 -0.00056 0.00000 -0.00311 -0.00340 2.05965 A12 2.01974 -0.00060 0.00000 -0.00494 -0.00523 2.01451 A13 2.20328 0.00129 0.00000 0.01042 0.01012 2.21340 A14 2.01925 -0.00067 0.00000 -0.00568 -0.00598 2.01327 A15 2.05988 -0.00056 0.00000 -0.00307 -0.00337 2.05651 A16 2.16679 -0.00011 0.00000 -0.00144 -0.00144 2.16535 A17 2.10131 0.00034 0.00000 0.00392 0.00392 2.10523 A18 2.01507 -0.00023 0.00000 -0.00247 -0.00247 2.01260 A19 1.89624 0.00028 0.00000 0.00038 0.00038 1.89662 A20 1.90929 -0.00015 0.00000 0.00006 0.00006 1.90935 A21 1.91964 -0.00006 0.00000 -0.00011 -0.00011 1.91953 A22 1.92194 -0.00006 0.00000 -0.00043 -0.00043 1.92150 A23 1.94742 -0.00006 0.00000 -0.00005 -0.00005 1.94737 A24 1.86911 0.00004 0.00000 0.00014 0.00014 1.86925 A25 1.87661 0.00005 0.00000 -0.00004 -0.00004 1.87656 D1 2.12407 -0.00007 0.00000 -0.00150 -0.00150 2.12257 D2 -1.00884 0.00011 0.00000 0.00036 0.00036 -1.00848 D3 -2.09140 -0.00007 0.00000 -0.00169 -0.00169 -2.09309 D4 1.05888 0.00011 0.00000 0.00016 0.00016 1.05904 D5 0.01247 -0.00013 0.00000 -0.00154 -0.00154 0.01093 D6 -3.12044 0.00005 0.00000 0.00031 0.00031 -3.12012 D7 3.08098 0.00087 0.00000 0.02646 0.02647 3.10745 D8 -0.01920 -0.00065 0.00000 -0.01976 -0.01977 -0.03897 D9 -0.06950 0.00069 0.00000 0.02453 0.02454 -0.04496 D10 3.11351 -0.00083 0.00000 -0.02168 -0.02170 3.09181 D11 -0.37699 -0.00175 0.00000 0.00000 0.00000 -0.37699 D12 2.72121 -0.00019 0.00000 0.04664 0.04662 2.76783 D13 2.72409 -0.00027 0.00000 0.04524 0.04523 2.76932 D14 -0.46089 0.00130 0.00000 0.09187 0.09185 -0.36904 D15 3.04787 0.00092 0.00000 0.02790 0.02792 3.07579 D16 -0.08753 0.00073 0.00000 0.02515 0.02517 -0.06236 D17 -0.04943 -0.00067 0.00000 -0.01965 -0.01967 -0.06910 D18 3.09836 -0.00086 0.00000 -0.02240 -0.02242 3.07593 D19 2.23926 -0.00006 0.00000 -0.00233 -0.00233 2.23692 D20 -1.94531 -0.00006 0.00000 -0.00259 -0.00259 -1.94790 D21 0.10304 -0.00013 0.00000 -0.00245 -0.00245 0.10060 D22 -0.90826 0.00012 0.00000 0.00031 0.00031 -0.90795 D23 1.19037 0.00013 0.00000 0.00006 0.00005 1.19042 D24 -3.04447 0.00006 0.00000 0.00020 0.00020 -3.04427 D25 2.96352 -0.00004 0.00000 -0.00286 -0.00286 2.96066 D26 0.87276 0.00001 0.00000 -0.00291 -0.00291 0.86985 D27 -1.20039 0.00003 0.00000 -0.00277 -0.00277 -1.20316 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.077117 0.001800 NO RMS Displacement 0.028326 0.001200 NO Predicted change in Energy=-1.458808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573191 -0.234795 -0.001663 2 6 0 0.593771 -0.012715 1.481250 3 6 0 -0.492378 0.206684 2.239459 4 6 0 -0.520059 0.388346 3.694363 5 6 0 0.411512 -0.013428 4.572910 6 6 0 0.359911 0.275638 6.040207 7 8 0 0.524976 -0.951155 6.754175 8 1 0 0.654870 -0.729552 7.689050 9 1 0 1.169051 0.980260 6.304097 10 1 0 -0.593497 0.767185 6.293961 11 1 0 1.277392 -0.585212 4.240957 12 1 0 -1.399463 0.903713 4.084274 13 1 0 -1.461775 0.263184 1.741821 14 1 0 1.575906 -0.025408 1.955237 15 1 0 1.184404 0.512145 -0.526965 16 1 0 0.992330 -1.217004 -0.261390 17 1 0 -0.444726 -0.185882 -0.402997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499591 0.000000 3 C 2.520509 1.342659 0.000000 4 C 3.904370 2.509847 1.466462 0.000000 5 C 4.582778 3.097027 2.512063 1.342048 0.000000 6 C 6.067143 4.574050 3.895746 2.507995 1.496390 7 O 6.793883 5.356224 4.770562 3.499830 2.376999 8 H 7.707044 6.249350 5.647191 4.311344 3.206616 9 H 6.449342 4.957499 4.458704 3.164517 2.135015 10 H 6.480741 5.017971 4.094310 2.628084 2.140425 11 H 4.314918 2.900185 2.786607 2.115988 1.089438 12 H 4.677867 3.404196 2.170713 1.091323 2.087953 13 H 2.725583 2.090283 1.091131 2.171385 3.405992 14 H 2.208786 1.090603 2.100582 2.754781 2.864990 15 H 1.098837 2.158067 3.249308 4.554133 5.184815 16 H 1.099032 2.155448 3.238130 4.529067 5.015615 17 H 1.095270 2.158437 2.671882 4.138088 5.051984 6 7 8 9 10 6 C 0.000000 7 O 1.428991 0.000000 8 H 1.953482 0.969522 0.000000 9 H 1.104915 2.085130 2.259632 0.000000 10 H 1.102269 2.101302 2.396856 1.775409 0.000000 11 H 2.195480 2.648831 3.506810 2.592100 3.089341 12 H 2.704728 3.777880 4.458952 3.395694 2.356044 13 H 4.668492 5.526797 6.390246 5.315054 4.661535 14 H 4.272734 4.999127 5.849850 4.482129 4.915185 15 H 6.622951 7.455943 8.326171 6.847099 7.053440 16 H 6.506770 7.036138 7.972514 6.925663 7.030255 17 H 6.509634 7.262994 8.184493 6.996376 6.766071 11 12 13 14 15 11 H 0.000000 12 H 3.067083 0.000000 13 H 3.803746 2.429248 0.000000 14 H 2.372131 3.774770 3.058813 0.000000 15 H 4.893457 5.300303 3.494514 2.569740 0.000000 16 H 4.555387 5.394711 3.496633 2.583388 1.759937 17 H 4.969051 4.715330 2.415842 3.109659 1.776703 16 17 16 H 0.000000 17 H 1.774372 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7804490 0.8802451 0.8402360 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5756542450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.07D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.006669 -0.010335 0.001554 Rot= 1.000000 0.000718 -0.000111 0.000618 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) = -309.827148258 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015984 0.000025671 0.000015336 2 6 0.000113460 0.000615194 -0.000026609 3 6 -0.000326165 -0.001331423 0.000108946 4 6 0.000506932 0.001280900 -0.000099538 5 6 -0.000303128 -0.000563115 -0.000006904 6 6 -0.000012706 -0.000026064 -0.000003716 7 8 -0.000003602 0.000002564 0.000004400 8 1 0.000000724 -0.000002270 -0.000000584 9 1 0.000002558 0.000006616 -0.000000809 10 1 0.000001132 0.000006570 0.000008970 11 1 0.000034964 0.000035282 -0.000041048 12 1 -0.000004479 -0.000023473 0.000017781 13 1 0.000005665 0.000020469 -0.000006528 14 1 -0.000003155 -0.000042444 0.000047656 15 1 -0.000001640 -0.000003566 -0.000009270 16 1 0.000004321 -0.000001491 -0.000005613 17 1 0.000001102 0.000000581 -0.000002471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331423 RMS 0.000300705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588743 RMS 0.000110497 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 48 out of 51 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= -1.45D-04 DEPred=-1.46D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.5499D+00 3.9679D-01 Trust test= 9.94D-01 RLast= 1.32D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00233 0.00290 0.01316 0.01765 Eigenvalues --- 0.02036 0.02726 0.02902 0.03306 0.06614 Eigenvalues --- 0.06727 0.07114 0.07795 0.11432 0.11508 Eigenvalues --- 0.11773 0.13579 0.14035 0.14254 0.15906 Eigenvalues --- 0.16251 0.16720 0.17081 0.17642 0.18177 Eigenvalues --- 0.19415 0.21158 0.24296 0.31691 0.32381 Eigenvalues --- 0.33323 0.33686 0.33827 0.33858 0.34323 Eigenvalues --- 0.34346 0.34934 0.34968 0.35914 0.36155 Eigenvalues --- 0.38267 0.53762 0.62287 0.629951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07090656D-06 EMin= 2.25873496D-03 Quartic linear search produced a step of 0.01619. Iteration 1 RMS(Cart)= 0.00157619 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83382 -0.00000 -0.00001 -0.00002 -0.00003 2.83379 R2 2.07650 0.00000 -0.00000 0.00002 0.00001 2.07652 R3 2.07687 0.00000 -0.00000 0.00002 0.00002 2.07688 R4 2.06976 -0.00000 -0.00000 0.00000 -0.00000 2.06976 R5 2.53726 -0.00003 0.00001 -0.00001 0.00000 2.53726 R6 2.06094 0.00002 -0.00000 0.00003 0.00002 2.06096 R7 2.77121 -0.00004 -0.00000 0.00009 0.00009 2.77130 R8 2.06194 -0.00000 -0.00001 -0.00005 -0.00006 2.06188 R9 2.53610 -0.00006 0.00001 -0.00007 -0.00006 2.53604 R10 2.06230 -0.00000 -0.00001 -0.00005 -0.00006 2.06224 R11 2.82777 0.00001 -0.00001 0.00001 0.00000 2.82777 R12 2.05874 0.00002 -0.00000 0.00005 0.00004 2.05878 R13 2.70040 0.00000 0.00000 0.00000 0.00000 2.70040 R14 2.08799 0.00001 -0.00000 0.00002 0.00002 2.08801 R15 2.08299 0.00000 -0.00000 0.00002 0.00001 2.08300 R16 1.83213 -0.00000 0.00000 -0.00000 -0.00000 1.83213 A1 1.94382 0.00001 0.00000 0.00002 0.00003 1.94385 A2 1.93994 0.00000 -0.00000 0.00015 0.00015 1.94009 A3 1.94818 0.00000 -0.00000 -0.00002 -0.00002 1.94816 A4 1.85708 -0.00001 -0.00000 -0.00009 -0.00009 1.85699 A5 1.88749 -0.00001 -0.00000 -0.00009 -0.00009 1.88740 A6 1.88363 -0.00000 0.00000 0.00001 0.00001 1.88364 A7 2.17916 -0.00000 -0.00002 0.00001 -0.00002 2.17914 A8 2.02685 0.00004 -0.00004 0.00029 0.00025 2.02710 A9 2.07713 -0.00004 0.00006 -0.00029 -0.00023 2.07690 A10 2.20902 -0.00018 0.00015 -0.00097 -0.00082 2.20820 A11 2.05965 0.00008 -0.00005 0.00041 0.00035 2.06000 A12 2.01451 0.00010 -0.00008 0.00055 0.00046 2.01497 A13 2.21340 -0.00019 0.00016 -0.00098 -0.00082 2.21258 A14 2.01327 0.00011 -0.00010 0.00065 0.00055 2.01382 A15 2.05651 0.00008 -0.00005 0.00033 0.00027 2.05678 A16 2.16535 0.00002 -0.00002 0.00015 0.00013 2.16547 A17 2.10523 -0.00004 0.00006 -0.00030 -0.00024 2.10499 A18 2.01260 0.00002 -0.00004 0.00015 0.00011 2.01271 A19 1.89662 0.00000 0.00001 -0.00001 -0.00001 1.89662 A20 1.90935 -0.00001 0.00000 0.00002 0.00002 1.90938 A21 1.91953 0.00001 -0.00000 0.00006 0.00006 1.91959 A22 1.92150 0.00000 -0.00001 0.00002 0.00002 1.92152 A23 1.94737 -0.00001 -0.00000 -0.00003 -0.00003 1.94733 A24 1.86925 -0.00000 0.00000 -0.00006 -0.00006 1.86920 A25 1.87656 0.00000 -0.00000 0.00000 0.00000 1.87657 D1 2.12257 0.00000 -0.00002 -0.00045 -0.00048 2.12209 D2 -1.00848 -0.00001 0.00001 -0.00110 -0.00109 -1.00957 D3 -2.09309 0.00000 -0.00003 -0.00045 -0.00048 -2.09356 D4 1.05904 -0.00001 0.00000 -0.00109 -0.00109 1.05795 D5 0.01093 0.00000 -0.00002 -0.00035 -0.00037 0.01056 D6 -3.12012 -0.00001 0.00001 -0.00099 -0.00099 -3.12111 D7 3.10745 0.00019 0.00043 0.00104 0.00147 3.10892 D8 -0.03897 -0.00014 -0.00032 -0.00004 -0.00036 -0.03933 D9 -0.04496 0.00020 0.00040 0.00171 0.00210 -0.04286 D10 3.09181 -0.00013 -0.00035 0.00062 0.00027 3.09207 D11 -0.37699 -0.00059 0.00000 0.00000 -0.00000 -0.37699 D12 2.76783 -0.00027 0.00075 0.00105 0.00180 2.76964 D13 2.76932 -0.00027 0.00073 0.00106 0.00180 2.77112 D14 -0.36904 0.00005 0.00149 0.00211 0.00360 -0.36544 D15 3.07579 0.00019 0.00045 0.00084 0.00130 3.07709 D16 -0.06236 0.00020 0.00041 0.00174 0.00215 -0.06021 D17 -0.06910 -0.00014 -0.00032 -0.00023 -0.00055 -0.06965 D18 3.07593 -0.00013 -0.00036 0.00067 0.00031 3.07624 D19 2.23692 0.00000 -0.00004 -0.00057 -0.00061 2.23631 D20 -1.94790 0.00001 -0.00004 -0.00054 -0.00058 -1.94848 D21 0.10060 0.00000 -0.00004 -0.00056 -0.00060 0.10000 D22 -0.90795 -0.00001 0.00001 -0.00143 -0.00143 -0.90937 D23 1.19042 -0.00001 0.00000 -0.00140 -0.00140 1.18902 D24 -3.04427 -0.00001 0.00000 -0.00142 -0.00142 -3.04569 D25 2.96066 -0.00000 -0.00005 -0.00008 -0.00013 2.96054 D26 0.86985 -0.00000 -0.00005 -0.00011 -0.00016 0.86969 D27 -1.20316 0.00001 -0.00004 -0.00003 -0.00008 -1.20324 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004747 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-5.726283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573770 -0.235048 -0.000808 2 6 0 0.593161 -0.013523 1.482188 3 6 0 -0.493522 0.206462 2.239461 4 6 0 -0.521027 0.389202 3.694279 5 6 0 0.411197 -0.012391 4.572165 6 6 0 0.360211 0.275735 6.039671 7 8 0 0.525696 -0.951505 6.752775 8 1 0 0.656094 -0.730491 7.687719 9 1 0 1.169388 0.980290 6.303678 10 1 0 -0.593121 0.767035 6.294220 11 1 0 1.277666 -0.582700 4.239139 12 1 0 -1.400949 0.903280 4.084636 13 1 0 -1.462508 0.264313 1.741246 14 1 0 1.574693 -0.027713 1.957409 15 1 0 1.185665 0.511883 -0.525346 16 1 0 0.992788 -1.217273 -0.260704 17 1 0 -0.443785 -0.185552 -0.402986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499575 0.000000 3 C 2.520485 1.342660 0.000000 4 C 3.904092 2.509372 1.466508 0.000000 5 C 4.581276 3.095331 2.511558 1.342014 0.000000 6 C 6.065797 4.572591 3.895544 2.508051 1.496393 7 O 6.791650 5.353826 4.769665 3.499646 2.376995 8 H 7.704914 6.247129 5.646505 4.311252 3.206606 9 H 6.448128 4.956457 4.458917 3.164783 2.135042 10 H 6.480214 5.017189 4.094537 2.628240 2.140474 11 H 4.312017 2.897117 2.785426 2.115835 1.089462 12 H 4.678265 3.404371 2.171095 1.091293 2.088064 13 H 2.725901 2.090473 1.091099 2.171709 3.406088 14 H 2.208948 1.090615 2.100453 2.753647 2.861976 15 H 1.098845 2.158078 3.249170 4.553359 5.182594 16 H 1.099040 2.155548 3.238358 4.529270 5.014640 17 H 1.095269 2.158410 2.671829 4.138102 5.051050 6 7 8 9 10 6 C 0.000000 7 O 1.428993 0.000000 8 H 1.953484 0.969521 0.000000 9 H 1.104927 2.085152 2.259604 0.000000 10 H 1.102276 2.101287 2.396865 1.775388 0.000000 11 H 2.195575 2.649498 3.507263 2.591714 3.089495 12 H 2.705117 3.777718 4.459018 3.396573 2.356567 13 H 4.668929 5.526897 6.390513 5.315570 4.662417 14 H 4.269884 4.994929 5.845868 4.479999 4.913142 15 H 6.620921 7.453060 8.323363 6.845089 7.052351 16 H 6.505686 7.034039 7.970430 6.924708 7.029908 17 H 6.508996 7.261646 8.183288 6.995774 6.766261 11 12 13 14 15 11 H 0.000000 12 H 3.067081 0.000000 13 H 3.803347 2.429722 0.000000 14 H 2.366966 3.774426 3.058855 0.000000 15 H 4.889468 5.300538 3.494502 2.570327 0.000000 16 H 4.553288 5.395249 3.497339 2.583349 1.759891 17 H 4.966935 4.715981 2.416175 3.109764 1.776652 16 17 16 H 0.000000 17 H 1.774383 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7668747 0.8807819 0.8406290 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5965464576 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.06D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000619 -0.000145 -0.000243 Rot= 1.000000 0.000010 -0.000030 -0.000051 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) = -309.827148829 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000395 0.000000251 -0.000000282 2 6 0.000061098 0.000554496 -0.000064892 3 6 -0.000238785 -0.001119213 0.000128605 4 6 0.000444920 0.001056830 -0.000118262 5 6 -0.000266978 -0.000491843 0.000055775 6 6 -0.000001284 0.000001922 -0.000002012 7 8 0.000000400 -0.000002972 0.000000893 8 1 0.000000586 -0.000000326 0.000000506 9 1 -0.000000369 -0.000000828 0.000000334 10 1 0.000000297 -0.000000089 0.000000338 11 1 0.000000866 0.000004688 0.000001567 12 1 0.000003379 0.000004968 0.000001758 13 1 -0.000000879 -0.000004386 -0.000002116 14 1 -0.000001097 -0.000004053 -0.000002483 15 1 -0.000000328 0.000000335 0.000000272 16 1 -0.000000634 -0.000000167 0.000000400 17 1 -0.000000797 0.000000387 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119213 RMS 0.000253867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562150 RMS 0.000096975 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 48 out of 51 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= -5.71D-07 DEPred=-5.73D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 6.81D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00226 0.00232 0.00290 0.01323 0.01765 Eigenvalues --- 0.02039 0.02726 0.02816 0.03308 0.06615 Eigenvalues --- 0.06726 0.07113 0.07795 0.11436 0.11513 Eigenvalues --- 0.11773 0.13578 0.14059 0.14262 0.15918 Eigenvalues --- 0.16251 0.16726 0.17081 0.17716 0.18419 Eigenvalues --- 0.19402 0.21158 0.24299 0.31696 0.32382 Eigenvalues --- 0.33396 0.33700 0.33827 0.33862 0.34333 Eigenvalues --- 0.34346 0.34944 0.34968 0.36046 0.36150 Eigenvalues --- 0.38259 0.53762 0.62274 0.629771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.96702934D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01496 -0.01496 Iteration 1 RMS(Cart)= 0.00012170 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83379 -0.00000 -0.00000 0.00000 0.00000 2.83379 R2 2.07652 0.00000 0.00000 -0.00000 0.00000 2.07652 R3 2.07688 -0.00000 0.00000 -0.00000 -0.00000 2.07688 R4 2.06976 0.00000 -0.00000 0.00000 0.00000 2.06976 R5 2.53726 -0.00000 0.00000 -0.00001 -0.00001 2.53725 R6 2.06096 -0.00000 0.00000 -0.00001 -0.00000 2.06096 R7 2.77130 0.00001 0.00000 0.00003 0.00003 2.77133 R8 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 R9 2.53604 -0.00000 -0.00000 -0.00001 -0.00001 2.53603 R10 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R11 2.82777 -0.00000 0.00000 0.00001 0.00001 2.82778 R12 2.05878 -0.00000 0.00000 -0.00001 -0.00001 2.05878 R13 2.70040 0.00000 0.00000 0.00001 0.00001 2.70042 R14 2.08801 -0.00000 0.00000 -0.00000 -0.00000 2.08801 R15 2.08300 -0.00000 0.00000 -0.00000 -0.00000 2.08300 R16 1.83213 0.00000 -0.00000 0.00000 0.00000 1.83213 A1 1.94385 -0.00000 0.00000 -0.00001 -0.00001 1.94384 A2 1.94009 -0.00000 0.00000 -0.00000 0.00000 1.94009 A3 1.94816 0.00000 -0.00000 0.00000 0.00000 1.94817 A4 1.85699 0.00000 -0.00000 0.00001 0.00001 1.85700 A5 1.88740 -0.00000 -0.00000 -0.00000 -0.00000 1.88740 A6 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A7 2.17914 -0.00000 -0.00000 -0.00002 -0.00002 2.17912 A8 2.02710 -0.00000 0.00000 -0.00002 -0.00002 2.02709 A9 2.07690 0.00000 -0.00000 0.00004 0.00003 2.07693 A10 2.20820 0.00001 -0.00001 0.00005 0.00004 2.20824 A11 2.06000 -0.00001 0.00001 -0.00004 -0.00003 2.05996 A12 2.01497 -0.00000 0.00001 -0.00001 -0.00000 2.01497 A13 2.21258 0.00000 -0.00001 0.00005 0.00004 2.21262 A14 2.01382 0.00000 0.00001 -0.00001 -0.00001 2.01381 A15 2.05678 -0.00001 0.00000 -0.00003 -0.00003 2.05675 A16 2.16547 -0.00000 0.00000 -0.00001 -0.00001 2.16547 A17 2.10499 0.00000 -0.00000 0.00002 0.00002 2.10502 A18 2.01271 -0.00000 0.00000 -0.00002 -0.00001 2.01270 A19 1.89662 -0.00000 -0.00000 -0.00002 -0.00002 1.89660 A20 1.90938 0.00000 0.00000 0.00002 0.00002 1.90939 A21 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A22 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A23 1.94733 0.00000 -0.00000 -0.00000 -0.00000 1.94733 A24 1.86920 -0.00000 -0.00000 0.00001 0.00001 1.86920 A25 1.87657 0.00000 0.00000 0.00000 0.00000 1.87657 D1 2.12209 0.00000 -0.00001 0.00002 0.00002 2.12211 D2 -1.00957 -0.00000 -0.00002 -0.00001 -0.00003 -1.00960 D3 -2.09356 0.00000 -0.00001 0.00002 0.00002 -2.09355 D4 1.05795 -0.00000 -0.00002 -0.00001 -0.00003 1.05792 D5 0.01056 0.00000 -0.00001 0.00003 0.00003 0.01058 D6 -3.12111 -0.00000 -0.00001 -0.00001 -0.00002 -3.12113 D7 3.10892 0.00014 0.00002 0.00002 0.00005 3.10897 D8 -0.03933 -0.00014 -0.00001 0.00009 0.00009 -0.03924 D9 -0.04286 0.00014 0.00003 0.00006 0.00009 -0.04276 D10 3.09207 -0.00014 0.00000 0.00013 0.00014 3.09221 D11 -0.37699 -0.00056 -0.00000 0.00000 -0.00000 -0.37699 D12 2.76964 -0.00028 0.00003 -0.00005 -0.00002 2.76961 D13 2.77112 -0.00029 0.00003 -0.00007 -0.00004 2.77107 D14 -0.36544 -0.00001 0.00005 -0.00012 -0.00007 -0.36551 D15 3.07709 0.00015 0.00002 0.00012 0.00014 3.07722 D16 -0.06021 0.00015 0.00003 0.00010 0.00013 -0.06007 D17 -0.06965 -0.00014 -0.00001 0.00017 0.00016 -0.06949 D18 3.07624 -0.00014 0.00000 0.00015 0.00016 3.07640 D19 2.23631 0.00000 -0.00001 -0.00006 -0.00007 2.23624 D20 -1.94848 -0.00000 -0.00001 -0.00007 -0.00008 -1.94855 D21 0.10000 0.00000 -0.00001 -0.00005 -0.00006 0.09994 D22 -0.90937 0.00000 -0.00002 -0.00004 -0.00007 -0.90944 D23 1.18902 -0.00000 -0.00002 -0.00005 -0.00007 1.18895 D24 -3.04569 0.00000 -0.00002 -0.00003 -0.00005 -3.04574 D25 2.96054 -0.00000 -0.00000 -0.00005 -0.00005 2.96049 D26 0.86969 -0.00000 -0.00000 -0.00005 -0.00005 0.86963 D27 -1.20324 -0.00000 -0.00000 -0.00006 -0.00006 -1.20329 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.458184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3427 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4665 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0911 -DE/DX = 0.0 ! ! R9 R(4,5) 1.342 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0913 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R13 R(6,7) 1.429 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1049 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3744 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1588 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6215 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3979 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1401 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8557 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.1445 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.9975 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.5204 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.0292 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.4494 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.7714 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.3834 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.8446 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.0724 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.6073 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.3198 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.668 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3992 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9842 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.095 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5741 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.0971 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5193 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.587 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -57.8443 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -119.9524 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 60.6163 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.6048 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -178.8265 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.1282 -DE/DX = 0.0001 ! ! D8 D(1,2,3,13) -2.2535 -DE/DX = -0.0001 ! ! D9 D(14,2,3,4) -2.4554 -DE/DX = 0.0001 ! ! D10 D(14,2,3,13) 177.1628 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) -21.5999 -DE/DX = -0.0006 ! ! D12 D(2,3,4,12) 158.6885 -DE/DX = -0.0003 ! ! D13 D(13,3,4,5) 158.7733 -DE/DX = -0.0003 ! ! D14 D(13,3,4,12) -20.9383 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.304 -DE/DX = 0.0001 ! ! D16 D(3,4,5,11) -3.4496 -DE/DX = 0.0001 ! ! D17 D(12,4,5,6) -3.9907 -DE/DX = -0.0001 ! ! D18 D(12,4,5,11) 176.2557 -DE/DX = -0.0001 ! ! D19 D(4,5,6,7) 128.1313 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.6395 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.7293 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.1032 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 68.1259 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -174.5052 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.6262 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.8294 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.9404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01993185 RMS(Int)= 0.01083702 Iteration 2 RMS(Cart)= 0.00048224 RMS(Int)= 0.01083438 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.01083438 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.01083438 Iteration 1 RMS(Cart)= 0.00999068 RMS(Int)= 0.00547574 Iteration 2 RMS(Cart)= 0.00503426 RMS(Int)= 0.00612065 Iteration 3 RMS(Cart)= 0.00254037 RMS(Int)= 0.00685205 Iteration 4 RMS(Cart)= 0.00128266 RMS(Int)= 0.00729408 Iteration 5 RMS(Cart)= 0.00064779 RMS(Int)= 0.00753228 Iteration 6 RMS(Cart)= 0.00032719 RMS(Int)= 0.00765601 Iteration 7 RMS(Cart)= 0.00016527 RMS(Int)= 0.00771933 Iteration 8 RMS(Cart)= 0.00008349 RMS(Int)= 0.00775152 Iteration 9 RMS(Cart)= 0.00004217 RMS(Int)= 0.00776783 Iteration 10 RMS(Cart)= 0.00002130 RMS(Int)= 0.00777609 Iteration 11 RMS(Cart)= 0.00001076 RMS(Int)= 0.00778026 Iteration 12 RMS(Cart)= 0.00000544 RMS(Int)= 0.00778237 Iteration 13 RMS(Cart)= 0.00000275 RMS(Int)= 0.00778343 Iteration 14 RMS(Cart)= 0.00000139 RMS(Int)= 0.00778397 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.00778424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578676 -0.238896 0.006512 2 6 0 0.588166 -0.029167 1.491328 3 6 0 -0.497376 0.236184 2.235702 4 6 0 -0.541988 0.372858 3.695232 5 6 0 0.409396 0.001391 4.565853 6 6 0 0.353670 0.275483 6.035882 7 8 0 0.570680 -0.950059 6.738179 8 1 0 0.696509 -0.731594 7.674349 9 1 0 1.135637 1.009347 6.302276 10 1 0 -0.617224 0.726698 6.298460 11 1 0 1.296283 -0.531531 4.224529 12 1 0 -1.425536 0.875869 4.091789 13 1 0 -1.459820 0.312709 1.727384 14 1 0 1.561465 -0.092903 1.979474 15 1 0 1.232097 0.482286 -0.503990 16 1 0 0.954731 -1.237924 -0.255392 17 1 0 -0.429947 -0.138746 -0.408822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499584 0.000000 3 C 2.520491 1.342723 0.000000 4 C 3.903432 2.509196 1.466593 0.000000 5 C 4.568805 3.079870 2.511367 1.342051 0.000000 6 C 6.055454 4.560787 3.894508 2.508053 1.496402 7 O 6.769132 5.327081 4.777051 3.499667 2.377030 8 H 7.684553 6.223736 5.651622 4.311272 3.206625 9 H 6.442435 4.952117 4.449892 3.164843 2.135080 10 H 6.476971 5.013264 4.094016 2.628243 2.140548 11 H 4.288620 2.867785 2.786043 2.115967 1.089531 12 H 4.684982 3.411229 2.171575 1.091300 2.087205 13 H 2.724176 2.089701 1.091120 2.172201 3.412886 14 H 2.209019 1.090716 2.100661 2.754138 2.832934 15 H 1.098943 2.158130 3.249239 4.559914 5.158625 16 H 1.099121 2.155573 3.238389 4.521307 5.007764 17 H 1.095378 2.158502 2.671821 4.137336 5.046933 6 7 8 9 10 6 C 0.000000 7 O 1.429079 0.000000 8 H 1.953539 0.969523 0.000000 9 H 1.104987 2.085296 2.259710 0.000000 10 H 1.102350 2.101424 2.396994 1.775507 0.000000 11 H 2.195630 2.649547 3.507279 2.591746 3.089634 12 H 2.702876 3.784478 4.463379 3.385806 2.354786 13 H 4.674750 5.552079 6.411452 5.305784 4.666486 14 H 4.248403 4.935752 5.795488 4.481396 4.906330 15 H 6.601844 7.412024 8.285264 6.827325 7.053585 16 H 6.498601 7.010022 7.950085 6.934405 7.020240 17 H 6.505372 7.262170 8.182788 6.986273 6.765479 11 12 13 14 15 11 H 0.000000 12 H 3.067034 0.000000 13 H 3.813736 2.430789 0.000000 14 H 2.302822 3.784518 3.058797 0.000000 15 H 4.836408 5.323449 3.500601 2.570393 0.000000 16 H 4.548115 5.388115 3.487968 2.583375 1.760073 17 H 4.960050 4.719761 2.414090 3.109949 1.776831 16 17 16 H 0.000000 17 H 1.774561 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5991733 0.8865189 0.8427797 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.7380352609 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.011468 -0.002502 -0.001907 Rot= 0.999993 0.000065 -0.001172 -0.003615 Ang= 0.44 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) = -309.826794886 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066999 0.000394833 0.000005111 2 6 0.000207178 0.001466336 -0.000448364 3 6 -0.001566140 -0.006443507 0.000437558 4 6 0.002605197 0.006281486 -0.000466301 5 6 -0.000730519 -0.001334350 0.000530437 6 6 -0.000177803 -0.000420784 -0.000124543 7 8 0.000018223 0.000063878 0.000110722 8 1 0.000004855 -0.000020294 0.000037461 9 1 0.000002793 -0.000033293 -0.000085186 10 1 0.000047285 -0.000023108 -0.000019718 11 1 -0.000075602 -0.000040027 0.000330370 12 1 -0.000649288 -0.001276719 0.000009448 13 1 0.000224846 0.001346434 -0.000039394 14 1 -0.000009250 0.000062837 -0.000327278 15 1 -0.000033586 -0.000069843 -0.000083345 16 1 0.000000981 0.000044838 0.000094295 17 1 0.000063834 0.000001284 0.000038726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443507 RMS 0.001401697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205041 RMS 0.000540214 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 49 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00226 0.00232 0.00290 0.01327 0.01765 Eigenvalues --- 0.02035 0.02731 0.02817 0.03308 0.06616 Eigenvalues --- 0.06726 0.07113 0.07795 0.11416 0.11505 Eigenvalues --- 0.11771 0.13567 0.14052 0.14252 0.15917 Eigenvalues --- 0.16243 0.16726 0.17081 0.17716 0.18420 Eigenvalues --- 0.19398 0.21157 0.24300 0.31696 0.32382 Eigenvalues --- 0.33397 0.33700 0.33827 0.33862 0.34333 Eigenvalues --- 0.34345 0.34944 0.34969 0.36048 0.36151 Eigenvalues --- 0.38259 0.53762 0.62272 0.629761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.27428179D-04 EMin= 2.25542595D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03081376 RMS(Int)= 0.00042894 Iteration 2 RMS(Cart)= 0.00097902 RMS(Int)= 0.00010191 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00010191 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83380 -0.00011 0.00000 -0.00029 -0.00029 2.83351 R2 2.07670 -0.00003 0.00000 -0.00005 -0.00005 2.07665 R3 2.07704 -0.00006 0.00000 -0.00010 -0.00010 2.07694 R4 2.06996 -0.00007 0.00000 -0.00018 -0.00018 2.06978 R5 2.53738 0.00026 0.00000 0.00030 0.00030 2.53768 R6 2.06115 -0.00016 0.00000 -0.00026 -0.00026 2.06089 R7 2.77146 0.00059 0.00000 0.00040 0.00040 2.77186 R8 2.06192 -0.00009 0.00000 -0.00048 -0.00048 2.06144 R9 2.53611 0.00036 0.00000 0.00040 0.00040 2.53651 R10 2.06226 -0.00006 0.00000 -0.00047 -0.00047 2.06179 R11 2.82779 -0.00016 0.00000 -0.00019 -0.00019 2.82760 R12 2.05891 -0.00015 0.00000 -0.00020 -0.00020 2.05872 R13 2.70057 0.00004 0.00000 0.00013 0.00013 2.70070 R14 2.08812 -0.00004 0.00000 -0.00011 -0.00011 2.08802 R15 2.08314 -0.00006 0.00000 -0.00017 -0.00017 2.08297 R16 1.83213 0.00003 0.00000 0.00004 0.00004 1.83217 A1 1.94381 0.00019 0.00000 0.00003 0.00003 1.94383 A2 1.94002 -0.00015 0.00000 0.00033 0.00033 1.94035 A3 1.94817 -0.00002 0.00000 -0.00012 -0.00012 1.94804 A4 1.85705 -0.00002 0.00000 -0.00030 -0.00030 1.85675 A5 1.88742 -0.00005 0.00000 -0.00024 -0.00024 1.88718 A6 1.88367 0.00005 0.00000 0.00030 0.00030 1.88397 A7 2.17906 -0.00013 0.00000 -0.00151 -0.00151 2.17754 A8 2.02708 -0.00022 0.00000 -0.00223 -0.00223 2.02485 A9 2.07701 0.00035 0.00000 0.00374 0.00374 2.08076 A10 2.20771 0.00122 0.00000 0.00958 0.00924 2.21695 A11 2.05863 -0.00048 0.00000 -0.00240 -0.00273 2.05590 A12 2.01557 -0.00067 0.00000 -0.00492 -0.00525 2.01032 A13 2.21210 0.00130 0.00000 0.01044 0.01009 2.22219 A14 2.01442 -0.00073 0.00000 -0.00554 -0.00589 2.00853 A15 2.05533 -0.00048 0.00000 -0.00253 -0.00288 2.05245 A16 2.16541 -0.00011 0.00000 -0.00136 -0.00136 2.16405 A17 2.10506 0.00035 0.00000 0.00398 0.00398 2.10905 A18 2.01270 -0.00024 0.00000 -0.00262 -0.00262 2.01008 A19 1.89656 0.00028 0.00000 0.00012 0.00012 1.89669 A20 1.90936 -0.00016 0.00000 0.00023 0.00023 1.90958 A21 1.91960 -0.00006 0.00000 0.00002 0.00002 1.91962 A22 1.92155 -0.00006 0.00000 -0.00041 -0.00041 1.92115 A23 1.94734 -0.00007 0.00000 -0.00017 -0.00017 1.94717 A24 1.86922 0.00005 0.00000 0.00021 0.00021 1.86943 A25 1.87653 0.00005 0.00000 -0.00006 -0.00006 1.87647 D1 2.12211 -0.00006 0.00000 -0.00192 -0.00192 2.12019 D2 -1.00960 0.00010 0.00000 -0.00243 -0.00243 -1.01203 D3 -2.09354 -0.00006 0.00000 -0.00207 -0.00207 -2.09561 D4 1.05793 0.00009 0.00000 -0.00257 -0.00257 1.05535 D5 0.01058 -0.00011 0.00000 -0.00155 -0.00155 0.00903 D6 -3.12113 0.00004 0.00000 -0.00206 -0.00206 -3.12319 D7 3.07722 0.00107 0.00000 0.03144 0.03146 3.10869 D8 -0.00750 -0.00072 0.00000 -0.01869 -0.01871 -0.02621 D9 -0.07451 0.00091 0.00000 0.03193 0.03195 -0.04256 D10 3.12395 -0.00088 0.00000 -0.01820 -0.01822 3.10573 D11 -0.25133 -0.00221 0.00000 0.00000 0.00000 -0.25133 D12 2.83308 -0.00037 0.00000 0.05055 0.05054 2.88362 D13 2.83462 -0.00045 0.00000 0.04911 0.04910 2.88372 D14 -0.36416 0.00138 0.00000 0.09966 0.09963 -0.26453 D15 3.04548 0.00112 0.00000 0.03324 0.03326 3.07874 D16 -0.09182 0.00095 0.00000 0.03273 0.03275 -0.05906 D17 -0.03774 -0.00074 0.00000 -0.01829 -0.01831 -0.05605 D18 3.10814 -0.00091 0.00000 -0.01879 -0.01882 3.08933 D19 2.23624 -0.00005 0.00000 -0.00402 -0.00402 2.23223 D20 -1.94855 -0.00005 0.00000 -0.00430 -0.00430 -1.95285 D21 0.09994 -0.00012 0.00000 -0.00390 -0.00390 0.09604 D22 -0.90944 0.00011 0.00000 -0.00352 -0.00352 -0.91296 D23 1.18895 0.00011 0.00000 -0.00381 -0.00381 1.18515 D24 -3.04574 0.00004 0.00000 -0.00340 -0.00340 -3.04914 D25 2.96048 -0.00004 0.00000 -0.00321 -0.00321 2.95727 D26 0.86966 0.00001 0.00000 -0.00332 -0.00332 0.86635 D27 -1.20331 0.00003 0.00000 -0.00321 -0.00321 -1.20651 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.093590 0.001800 NO RMS Displacement 0.030368 0.001200 NO Predicted change in Energy=-1.672942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567446 -0.237729 -0.006968 2 6 0 0.593641 -0.051721 1.480648 3 6 0 -0.481540 0.222293 2.237107 4 6 0 -0.519541 0.375768 3.695364 5 6 0 0.428122 0.018470 4.576240 6 6 0 0.344572 0.280430 6.047063 7 8 0 0.573279 -0.946135 6.743984 8 1 0 0.683421 -0.731946 7.683135 9 1 0 1.108702 1.026241 6.331215 10 1 0 -0.638404 0.711605 6.297704 11 1 0 1.332311 -0.492466 4.247250 12 1 0 -1.425580 0.839695 4.088118 13 1 0 -1.441335 0.341793 1.732627 14 1 0 1.570518 -0.142429 1.956926 15 1 0 1.228551 0.480217 -0.512054 16 1 0 0.924094 -1.238546 -0.288246 17 1 0 -0.442840 -0.113538 -0.411368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499428 0.000000 3 C 2.519496 1.342880 0.000000 4 C 3.907068 2.515330 1.466804 0.000000 5 C 4.592477 3.100808 2.518049 1.342262 0.000000 6 C 6.080251 4.585249 3.898924 2.507243 1.496303 7 O 6.788020 5.338829 4.773867 3.497966 2.377109 8 H 7.706840 6.240322 5.650393 4.310043 3.206416 9 H 6.485611 4.995527 4.465079 3.165754 2.135118 10 H 6.488775 5.030371 4.092980 2.626612 2.140409 11 H 4.329928 2.897236 2.800287 2.118434 1.089425 12 H 4.680035 3.416252 2.167635 1.091051 2.085398 13 H 2.719786 2.087935 1.090865 2.168685 3.418412 14 H 2.207287 1.090577 2.102966 2.767497 2.862125 15 H 1.098917 2.157992 3.247894 4.557313 5.171521 16 H 1.099067 2.155630 3.238404 4.534230 5.048693 17 H 1.095282 2.158203 2.669962 4.136490 5.064804 6 7 8 9 10 6 C 0.000000 7 O 1.429150 0.000000 8 H 1.953576 0.969543 0.000000 9 H 1.104930 2.085023 2.258268 0.000000 10 H 1.102259 2.101296 2.398016 1.775527 0.000000 11 H 2.193701 2.648702 3.504813 2.588317 3.088343 12 H 2.698830 3.773361 4.454446 3.389524 2.349111 13 H 4.669859 5.552578 6.409060 5.302657 4.649880 14 H 4.290801 4.955436 5.824426 4.551205 4.944801 15 H 6.621431 7.423876 8.302267 6.866064 7.064833 16 H 6.540587 7.047044 7.991088 6.998615 7.044092 17 H 6.518171 7.274942 8.195845 7.012048 6.762452 11 12 13 14 15 11 H 0.000000 12 H 3.066910 0.000000 13 H 3.835678 2.407590 0.000000 14 H 2.329131 3.805674 3.058764 0.000000 15 H 4.858791 5.323083 3.490851 2.569142 0.000000 16 H 4.614542 5.384479 3.489506 2.580724 1.759809 17 H 4.999747 4.703170 2.408534 3.108579 1.776578 16 17 16 H 0.000000 17 H 1.774630 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7317623 0.8810209 0.8385445 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4991099607 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.005513 -0.011422 0.001236 Rot= 1.000000 0.000818 -0.000193 0.000541 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) = -309.826962368 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003828 0.000011608 -0.000029025 2 6 0.000197100 0.000896267 -0.000015000 3 6 -0.000502449 -0.001962185 0.000175514 4 6 0.000725523 0.001904278 -0.000138587 5 6 -0.000353086 -0.000870045 -0.000030262 6 6 -0.000020060 -0.000006155 0.000043255 7 8 -0.000002068 0.000007701 -0.000004943 8 1 -0.000000841 -0.000001232 -0.000003717 9 1 0.000002868 -0.000002399 -0.000004707 10 1 0.000004116 0.000003143 0.000000076 11 1 0.000019168 0.000034758 -0.000057931 12 1 -0.000044571 -0.000038093 -0.000001954 13 1 -0.000013661 0.000054389 -0.000002045 14 1 -0.000006283 -0.000038289 0.000061982 15 1 -0.000006036 -0.000000694 0.000000323 16 1 0.000001824 0.000004811 0.000008396 17 1 0.000002283 0.000002138 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962185 RMS 0.000443929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880706 RMS 0.000162471 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 49 out of 51 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= -1.67D-04 DEPred=-1.67D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.5499D+00 4.3384D-01 Trust test= 1.00D+00 RLast= 1.45D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00232 0.00290 0.01274 0.01767 Eigenvalues --- 0.02039 0.02726 0.02812 0.03308 0.06615 Eigenvalues --- 0.06727 0.07112 0.07795 0.11433 0.11514 Eigenvalues --- 0.11774 0.13583 0.14084 0.14278 0.15923 Eigenvalues --- 0.16251 0.16729 0.17081 0.17739 0.18849 Eigenvalues --- 0.19406 0.21159 0.24300 0.31698 0.32382 Eigenvalues --- 0.33439 0.33715 0.33828 0.33867 0.34341 Eigenvalues --- 0.34349 0.34951 0.34970 0.36124 0.36155 Eigenvalues --- 0.38261 0.53762 0.62304 0.629951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63138767D-06 EMin= 2.25517095D-03 Quartic linear search produced a step of 0.02832. Iteration 1 RMS(Cart)= 0.00212594 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83351 0.00002 -0.00001 0.00002 0.00001 2.83352 R2 2.07665 -0.00000 -0.00000 0.00001 0.00001 2.07666 R3 2.07694 -0.00001 -0.00000 -0.00001 -0.00002 2.07692 R4 2.06978 -0.00000 -0.00001 -0.00000 -0.00001 2.06977 R5 2.53768 -0.00004 0.00001 -0.00002 -0.00001 2.53766 R6 2.06089 0.00002 -0.00001 0.00003 0.00003 2.06092 R7 2.77186 -0.00010 0.00001 -0.00001 -0.00000 2.77186 R8 2.06144 0.00002 -0.00001 0.00000 -0.00001 2.06143 R9 2.53651 -0.00006 0.00001 -0.00007 -0.00006 2.53645 R10 2.06179 0.00002 -0.00001 -0.00000 -0.00002 2.06177 R11 2.82760 0.00003 -0.00001 0.00007 0.00006 2.82766 R12 2.05872 0.00002 -0.00001 0.00002 0.00002 2.05873 R13 2.70070 -0.00001 0.00000 -0.00000 -0.00000 2.70070 R14 2.08802 -0.00000 -0.00000 0.00000 -0.00000 2.08801 R15 2.08297 -0.00000 -0.00000 -0.00000 -0.00001 2.08296 R16 1.83217 -0.00000 0.00000 -0.00000 -0.00000 1.83217 A1 1.94383 0.00000 0.00000 -0.00004 -0.00004 1.94379 A2 1.94035 -0.00001 0.00001 0.00007 0.00008 1.94043 A3 1.94804 0.00000 -0.00000 0.00000 -0.00000 1.94804 A4 1.85675 0.00000 -0.00001 -0.00001 -0.00002 1.85673 A5 1.88718 -0.00000 -0.00001 -0.00008 -0.00009 1.88709 A6 1.88397 0.00000 0.00001 0.00005 0.00006 1.88403 A7 2.17754 0.00003 -0.00004 0.00018 0.00014 2.17769 A8 2.02485 0.00004 -0.00006 0.00032 0.00026 2.02511 A9 2.08076 -0.00007 0.00011 -0.00050 -0.00039 2.08036 A10 2.21695 -0.00024 0.00026 -0.00126 -0.00101 2.21594 A11 2.05590 0.00013 -0.00008 0.00066 0.00057 2.05647 A12 2.01032 0.00010 -0.00015 0.00061 0.00045 2.01077 A13 2.22219 -0.00025 0.00029 -0.00132 -0.00104 2.22115 A14 2.00853 0.00011 -0.00017 0.00065 0.00047 2.00900 A15 2.05245 0.00014 -0.00008 0.00068 0.00058 2.05303 A16 2.16405 0.00002 -0.00004 0.00017 0.00013 2.16418 A17 2.10905 -0.00006 0.00011 -0.00051 -0.00040 2.10865 A18 2.01008 0.00004 -0.00007 0.00034 0.00026 2.01035 A19 1.89669 -0.00001 0.00000 -0.00005 -0.00005 1.89664 A20 1.90958 -0.00000 0.00001 0.00002 0.00003 1.90961 A21 1.91962 0.00000 0.00000 0.00000 0.00000 1.91963 A22 1.92115 0.00000 -0.00001 0.00002 0.00001 1.92115 A23 1.94717 0.00000 -0.00000 0.00001 0.00001 1.94718 A24 1.86943 0.00000 0.00001 0.00000 0.00001 1.86944 A25 1.87647 0.00000 -0.00000 -0.00001 -0.00001 1.87646 D1 2.12019 0.00000 -0.00005 -0.00069 -0.00074 2.11945 D2 -1.01203 -0.00001 -0.00007 -0.00138 -0.00145 -1.01348 D3 -2.09561 0.00000 -0.00006 -0.00068 -0.00074 -2.09635 D4 1.05535 -0.00001 -0.00007 -0.00137 -0.00145 1.05391 D5 0.00903 0.00000 -0.00004 -0.00056 -0.00060 0.00843 D6 -3.12319 -0.00001 -0.00006 -0.00125 -0.00131 -3.12450 D7 3.10869 0.00027 0.00089 0.00097 0.00186 3.11055 D8 -0.02621 -0.00022 -0.00053 -0.00039 -0.00092 -0.02712 D9 -0.04256 0.00027 0.00090 0.00169 0.00260 -0.03996 D10 3.10573 -0.00021 -0.00052 0.00033 -0.00018 3.10555 D11 -0.25133 -0.00088 0.00000 0.00000 -0.00000 -0.25133 D12 2.88362 -0.00041 0.00143 0.00124 0.00267 2.88628 D13 2.88372 -0.00041 0.00139 0.00133 0.00272 2.88644 D14 -0.26453 0.00006 0.00282 0.00256 0.00539 -0.25914 D15 3.07874 0.00026 0.00094 0.00072 0.00166 3.08040 D16 -0.05906 0.00027 0.00093 0.00161 0.00254 -0.05653 D17 -0.05605 -0.00022 -0.00052 -0.00055 -0.00107 -0.05712 D18 3.08933 -0.00021 -0.00053 0.00035 -0.00019 3.08914 D19 2.23223 0.00000 -0.00011 -0.00081 -0.00093 2.23130 D20 -1.95285 0.00000 -0.00012 -0.00081 -0.00093 -1.95379 D21 0.09604 0.00000 -0.00011 -0.00079 -0.00090 0.09514 D22 -0.91296 -0.00001 -0.00010 -0.00166 -0.00176 -0.91472 D23 1.18515 -0.00001 -0.00011 -0.00166 -0.00177 1.18338 D24 -3.04914 -0.00001 -0.00010 -0.00164 -0.00174 -3.05088 D25 2.95727 -0.00000 -0.00009 0.00009 -0.00000 2.95727 D26 0.86635 0.00000 -0.00009 0.00009 -0.00001 0.86634 D27 -1.20651 -0.00000 -0.00009 0.00007 -0.00003 -1.20654 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005998 0.001800 NO RMS Displacement 0.002128 0.001200 NO Predicted change in Energy=-9.406054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568284 -0.238109 -0.005857 2 6 0 0.592682 -0.052711 1.481872 3 6 0 -0.483118 0.222071 2.237159 4 6 0 -0.520856 0.376851 3.695284 5 6 0 0.427715 0.019824 4.575245 6 6 0 0.345082 0.280576 6.046367 7 8 0 0.574248 -0.946593 6.742073 8 1 0 0.684983 -0.733209 7.681337 9 1 0 1.109376 1.026154 6.330685 10 1 0 -0.637746 0.711510 6.297985 11 1 0 1.332398 -0.489292 4.244766 12 1 0 -1.427725 0.838761 4.088478 13 1 0 -1.442303 0.343722 1.732046 14 1 0 1.568622 -0.145207 1.959756 15 1 0 1.230210 0.479892 -0.509795 16 1 0 0.925007 -1.238876 -0.287184 17 1 0 -0.441442 -0.113358 -0.411473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499435 0.000000 3 C 2.519589 1.342873 0.000000 4 C 3.906769 2.514694 1.466803 0.000000 5 C 4.590510 3.098618 2.517373 1.342232 0.000000 6 C 6.078509 4.583340 3.898642 2.507331 1.496336 7 O 6.785024 5.335643 4.772636 3.497668 2.377094 8 H 7.704005 6.237384 5.649433 4.309860 3.206408 9 H 6.484050 4.994187 4.465371 3.166162 2.135165 10 H 6.488044 5.029208 4.093137 2.626730 2.140437 11 H 4.326056 2.893332 2.798682 2.118179 1.089434 12 H 4.680521 3.416308 2.167942 1.091043 2.085728 13 H 2.720532 2.088279 1.090859 2.168979 3.418430 14 H 2.207474 1.090591 2.102732 2.765957 2.858267 15 H 1.098920 2.157973 3.247726 4.556264 5.168491 16 H 1.099059 2.155686 3.238748 4.534440 5.047261 17 H 1.095278 2.158204 2.670113 4.136674 5.063648 6 7 8 9 10 6 C 0.000000 7 O 1.429149 0.000000 8 H 1.953565 0.969542 0.000000 9 H 1.104929 2.085026 2.258258 0.000000 10 H 1.102255 2.101297 2.398017 1.775530 0.000000 11 H 2.193914 2.649615 3.505519 2.587928 3.088544 12 H 2.699583 3.773189 4.454578 3.391090 2.349933 13 H 4.670343 5.552636 6.409305 5.303231 4.650848 14 H 4.287043 4.949905 5.819197 4.548407 4.941888 15 H 6.618644 7.419889 8.298406 6.863321 7.063199 16 H 6.539030 7.044070 7.988156 6.997180 7.043483 17 H 6.517477 7.273179 8.194304 7.011435 6.762823 11 12 13 14 15 11 H 0.000000 12 H 3.066991 0.000000 13 H 3.834924 2.407914 0.000000 14 H 2.322814 3.804963 3.058852 0.000000 15 H 4.853413 5.323300 3.490948 2.569816 0.000000 16 H 4.611552 5.385010 3.490854 2.580521 1.759792 17 H 4.996839 4.704131 2.409423 3.108713 1.776522 16 17 16 H 0.000000 17 H 1.774660 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.7132259 0.8817369 0.8390674 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5262498787 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.000896 -0.000177 -0.000321 Rot= 1.000000 0.000013 -0.000045 -0.000067 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) = -309.826963312 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003578 -0.000000701 -0.000015916 2 6 0.000135239 0.000820148 -0.000070919 3 6 -0.000411807 -0.001679128 0.000159149 4 6 0.000633957 0.001612791 -0.000141370 5 6 -0.000352318 -0.000759310 0.000056519 6 6 -0.000001915 0.000002018 0.000013497 7 8 -0.000000483 0.000002372 -0.000002366 8 1 0.000000020 -0.000000827 -0.000000020 9 1 0.000000117 -0.000002757 -0.000001601 10 1 0.000000756 -0.000001393 -0.000002375 11 1 -0.000000177 0.000006873 0.000000218 12 1 0.000000154 0.000009028 -0.000000691 13 1 -0.000003210 -0.000004724 -0.000002568 14 1 -0.000000004 -0.000006901 -0.000001229 15 1 -0.000001275 0.000000302 0.000004015 16 1 -0.000001653 0.000001172 0.000005092 17 1 -0.000000981 0.000001038 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679128 RMS 0.000381893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830610 RMS 0.000143292 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 49 out of 51 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= -9.44D-07 DEPred=-9.41D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.37D-03 DXMaxT set to 9.22D-01 ITU= 0 1 0 Eigenvalues --- 0.00225 0.00232 0.00289 0.01271 0.01767 Eigenvalues --- 0.02047 0.02726 0.02775 0.03309 0.06616 Eigenvalues --- 0.06727 0.07111 0.07795 0.11442 0.11529 Eigenvalues --- 0.11767 0.13588 0.14094 0.14307 0.15949 Eigenvalues --- 0.16244 0.16731 0.17079 0.17724 0.18909 Eigenvalues --- 0.19442 0.21150 0.24299 0.31700 0.32376 Eigenvalues --- 0.33474 0.33747 0.33830 0.33873 0.34331 Eigenvalues --- 0.34349 0.34951 0.34966 0.36123 0.36249 Eigenvalues --- 0.38270 0.53762 0.62226 0.629291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.61809746D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01700 -0.01700 Iteration 1 RMS(Cart)= 0.00011149 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 0.00001 0.00000 0.00002 0.00002 2.83354 R2 2.07666 -0.00000 0.00000 -0.00001 -0.00001 2.07665 R3 2.07692 -0.00000 -0.00000 -0.00001 -0.00001 2.07691 R4 2.06977 0.00000 -0.00000 0.00000 0.00000 2.06978 R5 2.53766 -0.00001 -0.00000 -0.00003 -0.00003 2.53764 R6 2.06092 0.00000 0.00000 0.00000 0.00000 2.06092 R7 2.77186 0.00001 -0.00000 0.00003 0.00003 2.77189 R8 2.06143 0.00000 -0.00000 0.00001 0.00001 2.06143 R9 2.53645 -0.00001 -0.00000 -0.00002 -0.00002 2.53643 R10 2.06177 0.00000 -0.00000 0.00001 0.00001 2.06178 R11 2.82766 0.00001 0.00000 0.00003 0.00003 2.82770 R12 2.05873 -0.00000 0.00000 -0.00001 -0.00001 2.05872 R13 2.70070 -0.00000 -0.00000 -0.00001 -0.00001 2.70069 R14 2.08801 -0.00000 -0.00000 -0.00001 -0.00001 2.08801 R15 2.08296 -0.00000 -0.00000 -0.00001 -0.00001 2.08296 R16 1.83217 -0.00000 -0.00000 0.00000 0.00000 1.83217 A1 1.94379 -0.00000 -0.00000 -0.00004 -0.00004 1.94375 A2 1.94043 -0.00001 0.00000 -0.00003 -0.00002 1.94041 A3 1.94804 0.00000 -0.00000 0.00001 0.00001 1.94805 A4 1.85673 0.00000 -0.00000 0.00003 0.00003 1.85676 A5 1.88709 0.00000 -0.00000 0.00001 0.00001 1.88710 A6 1.88403 0.00000 0.00000 0.00002 0.00003 1.88406 A7 2.17769 0.00000 0.00000 0.00001 0.00002 2.17770 A8 2.02511 -0.00000 0.00000 -0.00004 -0.00004 2.02507 A9 2.08036 0.00000 -0.00001 0.00003 0.00002 2.08038 A10 2.21594 0.00000 -0.00002 0.00004 0.00002 2.21597 A11 2.05647 -0.00000 0.00001 -0.00003 -0.00002 2.05645 A12 2.01077 0.00000 0.00001 -0.00001 -0.00000 2.01076 A13 2.22115 0.00000 -0.00002 0.00004 0.00002 2.22117 A14 2.00900 -0.00000 0.00001 -0.00003 -0.00003 2.00897 A15 2.05303 0.00000 0.00001 -0.00001 0.00000 2.05304 A16 2.16418 -0.00000 0.00000 -0.00003 -0.00002 2.16416 A17 2.10865 0.00000 -0.00001 0.00002 0.00002 2.10867 A18 2.01035 0.00000 0.00000 0.00000 0.00001 2.01035 A19 1.89664 -0.00000 -0.00000 -0.00002 -0.00002 1.89662 A20 1.90961 -0.00000 0.00000 0.00001 0.00001 1.90962 A21 1.91963 -0.00000 0.00000 -0.00002 -0.00002 1.91960 A22 1.92115 0.00000 0.00000 0.00001 0.00001 1.92116 A23 1.94718 0.00000 0.00000 0.00000 0.00000 1.94718 A24 1.86944 0.00000 0.00000 0.00002 0.00002 1.86946 A25 1.87646 0.00000 -0.00000 0.00001 0.00001 1.87647 D1 2.11945 0.00000 -0.00001 -0.00002 -0.00003 2.11941 D2 -1.01348 -0.00000 -0.00002 -0.00007 -0.00009 -1.01357 D3 -2.09635 0.00000 -0.00001 -0.00003 -0.00004 -2.09639 D4 1.05391 -0.00000 -0.00002 -0.00007 -0.00010 1.05381 D5 0.00843 0.00000 -0.00001 -0.00001 -0.00002 0.00841 D6 -3.12450 -0.00000 -0.00002 -0.00005 -0.00008 -3.12458 D7 3.11055 0.00021 0.00003 0.00009 0.00012 3.11067 D8 -0.02712 -0.00021 -0.00002 0.00014 0.00013 -0.02699 D9 -0.03996 0.00021 0.00004 0.00014 0.00018 -0.03978 D10 3.10555 -0.00021 -0.00000 0.00019 0.00019 3.10574 D11 -0.25133 -0.00083 -0.00000 0.00000 -0.00000 -0.25133 D12 2.88628 -0.00042 0.00005 -0.00009 -0.00005 2.88623 D13 2.88644 -0.00042 0.00005 -0.00006 -0.00001 2.88643 D14 -0.25914 -0.00001 0.00009 -0.00015 -0.00006 -0.25920 D15 3.08040 0.00021 0.00003 0.00010 0.00012 3.08052 D16 -0.05653 0.00021 0.00004 0.00013 0.00018 -0.05635 D17 -0.05712 -0.00021 -0.00002 0.00019 0.00017 -0.05695 D18 3.08914 -0.00020 -0.00000 0.00023 0.00023 3.08936 D19 2.23130 0.00000 -0.00002 -0.00004 -0.00006 2.23124 D20 -1.95379 0.00000 -0.00002 -0.00004 -0.00006 -1.95384 D21 0.09514 0.00000 -0.00002 -0.00002 -0.00004 0.09510 D22 -0.91472 -0.00000 -0.00003 -0.00007 -0.00010 -0.91482 D23 1.18338 -0.00000 -0.00003 -0.00007 -0.00010 1.18327 D24 -3.05088 -0.00000 -0.00003 -0.00005 -0.00008 -3.05097 D25 2.95727 0.00000 -0.00000 0.00002 0.00002 2.95729 D26 0.86634 0.00000 -0.00000 0.00002 0.00002 0.86636 D27 -1.20654 -0.00000 -0.00000 -0.00002 -0.00002 -1.20656 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.958605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3429 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4668 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0909 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R10 R(4,12) 1.091 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4963 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4291 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1049 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9695 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3712 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1787 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6144 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3827 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.1225 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.7722 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.03 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.196 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.9643 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.827 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.2084 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.2624 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.107 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.6302 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9983 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8168 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.1844 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6694 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4126 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9864 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0739 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.565 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1108 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5132 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.4354 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.0681 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.112 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 60.3845 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.4829 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.0206 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.2214 -DE/DX = 0.0002 ! ! D8 D(1,2,3,13) -1.554 -DE/DX = -0.0002 ! ! D9 D(14,2,3,4) -2.2896 -DE/DX = 0.0002 ! ! D10 D(14,2,3,13) 177.9349 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) -14.3999 -DE/DX = -0.0008 ! ! D12 D(2,3,4,12) 165.3718 -DE/DX = -0.0004 ! ! D13 D(13,3,4,5) 165.3806 -DE/DX = -0.0004 ! ! D14 D(13,3,4,12) -14.8477 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 176.4939 -DE/DX = 0.0002 ! ! D16 D(3,4,5,11) -3.2387 -DE/DX = 0.0002 ! ! D17 D(12,4,5,6) -3.2728 -DE/DX = -0.0002 ! ! D18 D(12,4,5,11) 176.9946 -DE/DX = -0.0002 ! ! D19 D(4,5,6,7) 127.8441 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -111.9437 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.451 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.4096 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 67.8026 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -174.8027 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.439 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.6377 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01938348 RMS(Int)= 0.01083725 Iteration 2 RMS(Cart)= 0.00048285 RMS(Int)= 0.01083469 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.01083469 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083469 Iteration 1 RMS(Cart)= 0.00973664 RMS(Int)= 0.00547581 Iteration 2 RMS(Cart)= 0.00491147 RMS(Int)= 0.00612081 Iteration 3 RMS(Cart)= 0.00247965 RMS(Int)= 0.00685215 Iteration 4 RMS(Cart)= 0.00125225 RMS(Int)= 0.00729408 Iteration 5 RMS(Cart)= 0.00063246 RMS(Int)= 0.00753219 Iteration 6 RMS(Cart)= 0.00031944 RMS(Int)= 0.00765586 Iteration 7 RMS(Cart)= 0.00016135 RMS(Int)= 0.00771915 Iteration 8 RMS(Cart)= 0.00008149 RMS(Int)= 0.00775132 Iteration 9 RMS(Cart)= 0.00004116 RMS(Int)= 0.00776762 Iteration 10 RMS(Cart)= 0.00002079 RMS(Int)= 0.00777586 Iteration 11 RMS(Cart)= 0.00001050 RMS(Int)= 0.00778003 Iteration 12 RMS(Cart)= 0.00000530 RMS(Int)= 0.00778213 Iteration 13 RMS(Cart)= 0.00000268 RMS(Int)= 0.00778320 Iteration 14 RMS(Cart)= 0.00000135 RMS(Int)= 0.00778374 Iteration 15 RMS(Cart)= 0.00000068 RMS(Int)= 0.00778401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571625 -0.240919 -0.001067 2 6 0 0.587853 -0.068743 1.488380 3 6 0 -0.482445 0.250219 2.234147 4 6 0 -0.537257 0.358855 3.695982 5 6 0 0.426996 0.033355 4.571156 6 6 0 0.337688 0.279849 6.044368 7 8 0 0.617109 -0.942413 6.730428 8 1 0 0.721592 -0.731702 7.671012 9 1 0 1.072529 1.053131 6.332540 10 1 0 -0.660925 0.669569 6.301307 11 1 0 1.350455 -0.436939 4.234912 12 1 0 -1.447860 0.809529 4.093590 13 1 0 -1.434841 0.390537 1.721044 14 1 0 1.553019 -0.210838 1.976106 15 1 0 1.272177 0.449326 -0.491589 16 1 0 0.884294 -1.255134 -0.286908 17 1 0 -0.426592 -0.065676 -0.416663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499453 0.000000 3 C 2.519616 1.342923 0.000000 4 C 3.906087 2.514402 1.466890 0.000000 5 C 4.582725 3.088658 2.517086 1.342261 0.000000 6 C 6.072332 4.576148 3.897599 2.507327 1.496359 7 O 6.768101 5.314435 4.779950 3.497673 2.377124 8 H 7.689224 6.219514 5.654500 4.309859 3.206433 9 H 6.483830 4.995938 4.456392 3.166207 2.135212 10 H 6.485992 5.026810 4.092615 2.626701 2.140506 11 H 4.311441 2.874121 2.799066 2.118299 1.089501 12 H 4.684867 3.420907 2.168497 1.091053 2.084610 13 H 2.718512 2.087190 1.090882 2.169572 3.423033 14 H 2.207545 1.090694 2.102920 2.766185 2.839338 15 H 1.099010 2.158002 3.247765 4.562673 5.149636 16 H 1.099136 2.155702 3.238794 4.526498 5.046792 17 H 1.095384 2.158308 2.670150 4.135978 5.061300 6 7 8 9 10 6 C 0.000000 7 O 1.429222 0.000000 8 H 1.953609 0.969544 0.000000 9 H 1.104988 2.085166 2.258383 0.000000 10 H 1.102328 2.101428 2.398125 1.775656 0.000000 11 H 2.193995 2.649697 3.505587 2.587971 3.088689 12 H 2.697087 3.779724 4.458685 3.380030 2.347951 13 H 4.673890 5.575050 6.427422 5.290731 4.653560 14 H 4.274174 4.900480 5.778800 4.561470 4.938019 15 H 6.604599 7.384008 8.265956 6.853698 7.066034 16 H 6.537585 7.029380 7.976776 7.012889 7.035394 17 H 6.515246 7.275911 8.195877 7.003630 6.762146 11 12 13 14 15 11 H 0.000000 12 H 3.066630 0.000000 13 H 3.842152 2.409294 0.000000 14 H 2.279114 3.811845 3.058434 0.000000 15 H 4.809513 5.343427 3.496733 2.569866 0.000000 16 H 4.618832 5.374992 3.481163 2.580500 1.759981 17 H 4.993284 4.706522 2.407173 3.108903 1.776699 16 17 16 H 0.000000 17 H 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5883314 0.8860253 0.8403371 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.6209118812 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.009733 -0.003548 -0.001346 Rot= 0.999993 0.000150 -0.001111 -0.003499 Ang= 0.42 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) = -309.826567769 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102893 0.000419042 -0.000017403 2 6 0.000379037 0.001638509 -0.000332043 3 6 -0.001906262 -0.006943034 0.000272993 4 6 0.002622508 0.006885599 -0.000314731 5 6 -0.000679391 -0.001582316 0.000407090 6 6 -0.000170768 -0.000450250 -0.000085515 7 8 0.000009156 0.000063075 0.000115517 8 1 0.000005636 -0.000024048 0.000034319 9 1 0.000002576 -0.000037791 -0.000097999 10 1 0.000045045 -0.000019798 -0.000015115 11 1 -0.000026929 0.000056037 0.000263756 12 1 -0.000631548 -0.001305741 -0.000033250 13 1 0.000252838 0.001357213 0.000008188 14 1 -0.000029106 -0.000041749 -0.000257097 15 1 -0.000039242 -0.000063093 -0.000090261 16 1 0.000002223 0.000047762 0.000105749 17 1 0.000061334 0.000000583 0.000035803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943034 RMS 0.001514736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265137 RMS 0.000531164 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 50 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00225 0.00232 0.00289 0.01274 0.01768 Eigenvalues --- 0.02043 0.02733 0.02776 0.03309 0.06616 Eigenvalues --- 0.06727 0.07112 0.07795 0.11421 0.11517 Eigenvalues --- 0.11765 0.13576 0.14089 0.14292 0.15947 Eigenvalues --- 0.16234 0.16730 0.17079 0.17724 0.18910 Eigenvalues --- 0.19438 0.21149 0.24300 0.31700 0.32376 Eigenvalues --- 0.33475 0.33747 0.33830 0.33872 0.34332 Eigenvalues --- 0.34349 0.34951 0.34967 0.36123 0.36252 Eigenvalues --- 0.38270 0.53762 0.62225 0.629281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.70678902D-04 EMin= 2.25316044D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03150682 RMS(Int)= 0.00050077 Iteration 2 RMS(Cart)= 0.00118027 RMS(Int)= 0.00012150 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00012150 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000386 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83356 -0.00008 0.00000 -0.00007 -0.00007 2.83349 R2 2.07683 -0.00002 0.00000 -0.00008 -0.00008 2.07675 R3 2.07707 -0.00007 0.00000 -0.00020 -0.00020 2.07686 R4 2.06998 -0.00007 0.00000 -0.00018 -0.00018 2.06980 R5 2.53776 0.00021 0.00000 0.00002 0.00002 2.53778 R6 2.06111 -0.00014 0.00000 -0.00021 -0.00021 2.06091 R7 2.77202 0.00049 0.00000 0.00078 0.00078 2.77280 R8 2.06147 -0.00005 0.00000 -0.00038 -0.00038 2.06109 R9 2.53651 0.00030 0.00000 0.00011 0.00011 2.53662 R10 2.06179 -0.00002 0.00000 -0.00039 -0.00039 2.06141 R11 2.82771 -0.00012 0.00000 0.00021 0.00021 2.82791 R12 2.05886 -0.00013 0.00000 -0.00024 -0.00024 2.05862 R13 2.70084 0.00004 0.00000 0.00007 0.00007 2.70091 R14 2.08813 -0.00005 0.00000 -0.00018 -0.00018 2.08794 R15 2.08310 -0.00005 0.00000 -0.00021 -0.00021 2.08289 R16 1.83217 0.00003 0.00000 0.00003 0.00003 1.83220 A1 1.94372 0.00020 0.00000 -0.00038 -0.00038 1.94333 A2 1.94035 -0.00017 0.00000 0.00038 0.00038 1.94074 A3 1.94805 -0.00002 0.00000 -0.00013 -0.00013 1.94791 A4 1.85681 -0.00002 0.00000 -0.00010 -0.00010 1.85671 A5 1.88712 -0.00005 0.00000 -0.00037 -0.00037 1.88675 A6 1.88408 0.00006 0.00000 0.00062 0.00062 1.88470 A7 2.17763 -0.00010 0.00000 -0.00111 -0.00111 2.17652 A8 2.02506 -0.00018 0.00000 -0.00204 -0.00204 2.02303 A9 2.08046 0.00028 0.00000 0.00317 0.00317 2.08362 A10 2.21528 0.00099 0.00000 0.00802 0.00762 2.22290 A11 2.05461 -0.00031 0.00000 -0.00109 -0.00149 2.05313 A12 2.01151 -0.00058 0.00000 -0.00401 -0.00441 2.00710 A13 2.22052 0.00106 0.00000 0.00888 0.00847 2.22899 A14 2.00970 -0.00064 0.00000 -0.00476 -0.00517 2.00453 A15 2.05118 -0.00032 0.00000 -0.00115 -0.00157 2.04962 A16 2.16410 -0.00009 0.00000 -0.00123 -0.00123 2.16287 A17 2.10871 0.00029 0.00000 0.00339 0.00339 2.11211 A18 2.01036 -0.00020 0.00000 -0.00217 -0.00217 2.00819 A19 1.89658 0.00028 0.00000 -0.00019 -0.00019 1.89639 A20 1.90959 -0.00017 0.00000 0.00035 0.00035 1.90993 A21 1.91962 -0.00005 0.00000 -0.00009 -0.00009 1.91953 A22 1.92119 -0.00005 0.00000 -0.00031 -0.00031 1.92089 A23 1.94719 -0.00007 0.00000 -0.00020 -0.00020 1.94699 A24 1.86947 0.00005 0.00000 0.00045 0.00045 1.86992 A25 1.87643 0.00006 0.00000 -0.00005 -0.00005 1.87638 D1 2.11941 -0.00004 0.00000 -0.00246 -0.00246 2.11696 D2 -1.01357 0.00009 0.00000 -0.00560 -0.00560 -1.01917 D3 -2.09638 -0.00005 0.00000 -0.00258 -0.00258 -2.09897 D4 1.05381 0.00008 0.00000 -0.00573 -0.00573 1.04809 D5 0.00841 -0.00010 0.00000 -0.00162 -0.00162 0.00679 D6 -3.12458 0.00003 0.00000 -0.00477 -0.00476 -3.12934 D7 3.07893 0.00118 0.00000 0.03707 0.03709 3.11603 D8 0.00474 -0.00069 0.00000 -0.01806 -0.01809 -0.01335 D9 -0.07152 0.00104 0.00000 0.04028 0.04031 -0.03120 D10 3.13747 -0.00082 0.00000 -0.01484 -0.01487 3.12261 D11 -0.12567 -0.00227 0.00000 0.00000 0.00000 -0.12566 D12 2.94971 -0.00036 0.00000 0.05513 0.05510 3.00481 D13 2.94996 -0.00043 0.00000 0.05404 0.05403 3.00399 D14 -0.25785 0.00148 0.00000 0.10916 0.10913 -0.14872 D15 3.04879 0.00123 0.00000 0.03868 0.03871 3.08749 D16 -0.08809 0.00108 0.00000 0.04089 0.04093 -0.04716 D17 -0.02521 -0.00071 0.00000 -0.01749 -0.01752 -0.04273 D18 3.12110 -0.00086 0.00000 -0.01527 -0.01530 3.10580 D19 2.23124 -0.00004 0.00000 -0.00552 -0.00553 2.22572 D20 -1.95384 -0.00004 0.00000 -0.00580 -0.00580 -1.95964 D21 0.09510 -0.00011 0.00000 -0.00510 -0.00510 0.09000 D22 -0.91483 0.00009 0.00000 -0.00761 -0.00761 -0.92244 D23 1.18328 0.00010 0.00000 -0.00789 -0.00789 1.17538 D24 -3.05097 0.00003 0.00000 -0.00719 -0.00719 -3.05816 D25 2.95728 -0.00005 0.00000 -0.00260 -0.00260 2.95468 D26 0.86639 0.00002 0.00000 -0.00272 -0.00272 0.86367 D27 -1.20657 0.00003 0.00000 -0.00296 -0.00296 -1.20953 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.110388 0.001800 NO RMS Displacement 0.031108 0.001200 NO Predicted change in Energy=-1.902858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562692 -0.240673 -0.011744 2 6 0 0.589490 -0.094337 1.480274 3 6 0 -0.470979 0.235332 2.235391 4 6 0 -0.518056 0.365258 3.696172 5 6 0 0.443923 0.055177 4.579500 6 6 0 0.329548 0.284854 6.053807 7 8 0 0.624089 -0.938670 6.731320 8 1 0 0.713842 -0.735232 7.675038 9 1 0 1.044733 1.069350 6.360169 10 1 0 -0.680162 0.651503 6.300652 11 1 0 1.384748 -0.386320 4.252898 12 1 0 -1.449947 0.772857 4.090374 13 1 0 -1.416907 0.421571 1.725371 14 1 0 1.553633 -0.269253 1.959031 15 1 0 1.274328 0.444196 -0.493682 16 1 0 0.854106 -1.255510 -0.316777 17 1 0 -0.433665 -0.038099 -0.419048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499417 0.000000 3 C 2.518863 1.342936 0.000000 4 C 3.909452 2.519542 1.467303 0.000000 5 C 4.602299 3.106243 2.522765 1.342320 0.000000 6 C 6.092737 4.596581 3.901742 2.506659 1.496468 7 O 6.779372 5.318607 4.773974 3.495260 2.377082 8 H 7.704159 6.229070 5.651155 4.308135 3.206238 9 H 6.523021 5.037339 4.472892 3.167797 2.135487 10 H 6.495153 5.040272 4.091858 2.625173 2.140453 11 H 4.345591 2.899161 2.810783 2.120254 1.089375 12 H 4.680313 3.424025 2.165242 1.090849 2.083519 13 H 2.715685 2.086111 1.090681 2.166832 3.426804 14 H 2.206068 1.090585 2.104764 2.777078 2.864187 15 H 1.098970 2.157666 3.246161 4.557823 5.155393 16 H 1.099028 2.155861 3.239139 4.540207 5.085241 17 H 1.095290 2.158109 2.668746 4.135802 5.075859 6 7 8 9 10 6 C 0.000000 7 O 1.429261 0.000000 8 H 1.953624 0.969560 0.000000 9 H 1.104891 2.084907 2.257186 0.000000 10 H 1.102215 2.101237 2.399004 1.775783 0.000000 11 H 2.192532 2.650711 3.504696 2.583637 3.087755 12 H 2.694405 3.769024 4.450408 3.385750 2.343635 13 H 4.669492 5.574536 6.424704 5.287782 4.639920 14 H 4.309595 4.907842 5.796130 4.628266 4.968632 15 H 6.617221 7.384834 8.272435 6.886131 7.072905 16 H 6.575122 7.058964 8.009961 7.072689 7.055569 17 H 6.525691 7.284067 8.204694 7.026371 6.759489 11 12 13 14 15 11 H 0.000000 12 H 3.066855 0.000000 13 H 3.858801 2.391178 0.000000 14 H 2.303053 3.827546 3.058748 0.000000 15 H 4.819955 5.342589 3.488187 2.569596 0.000000 16 H 4.681773 5.370839 3.484318 2.577081 1.759796 17 H 5.025432 4.693119 2.403454 3.107740 1.776350 16 17 16 H 0.000000 17 H 1.775078 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.6663899 0.8822365 0.8373372 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4337876616 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= 0.002320 -0.012197 0.000454 Rot= 1.000000 0.000894 -0.000374 0.000211 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) = -309.826759128 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020004 0.000023591 0.000034559 2 6 0.000300765 0.000752277 -0.000025356 3 6 -0.000539094 -0.001746122 0.000178179 4 6 0.000589432 0.001746292 -0.000185551 5 6 -0.000240592 -0.000777080 0.000012716 6 6 -0.000017814 -0.000001533 -0.000012237 7 8 0.000000800 -0.000012978 0.000004403 8 1 -0.000000091 -0.000000063 -0.000002452 9 1 0.000002030 0.000002252 -0.000000653 10 1 0.000002651 0.000007431 0.000013198 11 1 0.000013059 0.000017694 -0.000071713 12 1 -0.000056902 -0.000065617 0.000012539 13 1 -0.000013263 0.000080712 -0.000001264 14 1 -0.000025014 -0.000014761 0.000076155 15 1 -0.000002579 -0.000002659 -0.000010927 16 1 0.000002876 -0.000004082 -0.000012415 17 1 0.000003739 -0.000005355 -0.000009183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746292 RMS 0.000399799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778280 RMS 0.000150861 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 50 out of 51 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= -1.91D-04 DEPred=-1.90D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.5499D+00 4.8122D-01 Trust test= 1.01D+00 RLast= 1.60D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00232 0.00289 0.01226 0.01769 Eigenvalues --- 0.02040 0.02726 0.02777 0.03309 0.06616 Eigenvalues --- 0.06728 0.07111 0.07796 0.11439 0.11528 Eigenvalues --- 0.11767 0.13592 0.14109 0.14331 0.15950 Eigenvalues --- 0.16244 0.16732 0.17078 0.17733 0.19207 Eigenvalues --- 0.19532 0.21150 0.24300 0.31702 0.32376 Eigenvalues --- 0.33501 0.33765 0.33832 0.33887 0.34337 Eigenvalues --- 0.34357 0.34957 0.34968 0.36132 0.36338 Eigenvalues --- 0.38275 0.53762 0.62244 0.629351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07630830D-06 EMin= 2.25319157D-03 Quartic linear search produced a step of 0.03753. Iteration 1 RMS(Cart)= 0.00268838 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83349 -0.00000 -0.00000 -0.00007 -0.00007 2.83342 R2 2.07675 0.00000 -0.00000 0.00002 0.00002 2.07677 R3 2.07686 0.00001 -0.00001 0.00003 0.00002 2.07688 R4 2.06980 -0.00000 -0.00001 0.00000 -0.00001 2.06979 R5 2.53778 -0.00001 0.00000 0.00005 0.00005 2.53783 R6 2.06091 0.00001 -0.00001 -0.00001 -0.00001 2.06089 R7 2.77280 -0.00016 0.00003 -0.00019 -0.00016 2.77264 R8 2.06109 0.00003 -0.00001 0.00003 0.00002 2.06110 R9 2.53662 -0.00003 0.00000 -0.00000 0.00000 2.53662 R10 2.06141 0.00003 -0.00001 0.00003 0.00002 2.06142 R11 2.82791 0.00000 0.00001 -0.00004 -0.00004 2.82788 R12 2.05862 0.00003 -0.00001 0.00004 0.00003 2.05865 R13 2.70091 0.00001 0.00000 0.00006 0.00006 2.70098 R14 2.08794 0.00000 -0.00001 0.00001 0.00000 2.08794 R15 2.08289 0.00000 -0.00001 0.00001 0.00000 2.08289 R16 1.83220 -0.00000 0.00000 -0.00000 0.00000 1.83220 A1 1.94333 0.00001 -0.00001 0.00007 0.00005 1.94338 A2 1.94074 0.00001 0.00001 0.00014 0.00015 1.94089 A3 1.94791 0.00001 -0.00001 0.00004 0.00003 1.94795 A4 1.85671 -0.00001 -0.00000 -0.00010 -0.00010 1.85661 A5 1.88675 -0.00001 -0.00001 -0.00008 -0.00010 1.88665 A6 1.88470 -0.00001 0.00002 -0.00008 -0.00006 1.88465 A7 2.17652 0.00002 -0.00004 0.00017 0.00013 2.17665 A8 2.02303 0.00007 -0.00008 0.00054 0.00046 2.02349 A9 2.08362 -0.00009 0.00012 -0.00071 -0.00059 2.08304 A10 2.22290 -0.00028 0.00029 -0.00150 -0.00123 2.22167 A11 2.05313 0.00016 -0.00006 0.00077 0.00070 2.05382 A12 2.00710 0.00012 -0.00017 0.00074 0.00056 2.00766 A13 2.22899 -0.00029 0.00032 -0.00155 -0.00125 2.22774 A14 2.00453 0.00014 -0.00019 0.00088 0.00067 2.00520 A15 2.04962 0.00016 -0.00006 0.00069 0.00061 2.05023 A16 2.16287 0.00005 -0.00005 0.00033 0.00028 2.16316 A17 2.11211 -0.00009 0.00013 -0.00072 -0.00059 2.11151 A18 2.00819 0.00004 -0.00008 0.00039 0.00031 2.00849 A19 1.89639 -0.00001 -0.00001 -0.00006 -0.00006 1.89633 A20 1.90993 -0.00000 0.00001 0.00001 0.00002 1.90996 A21 1.91953 0.00002 -0.00000 0.00011 0.00011 1.91964 A22 1.92089 0.00000 -0.00001 -0.00000 -0.00001 1.92088 A23 1.94699 -0.00000 -0.00001 -0.00002 -0.00003 1.94697 A24 1.86992 -0.00001 0.00002 -0.00004 -0.00002 1.86989 A25 1.87638 -0.00000 -0.00000 -0.00003 -0.00003 1.87635 D1 2.11696 0.00000 -0.00009 -0.00058 -0.00067 2.11629 D2 -1.01917 -0.00000 -0.00021 -0.00115 -0.00136 -1.02053 D3 -2.09897 0.00000 -0.00010 -0.00056 -0.00066 -2.09963 D4 1.04809 -0.00001 -0.00021 -0.00114 -0.00135 1.04674 D5 0.00679 0.00000 -0.00006 -0.00054 -0.00060 0.00619 D6 -3.12934 -0.00001 -0.00018 -0.00112 -0.00130 -3.13064 D7 3.11603 0.00023 0.00139 0.00039 0.00179 3.11782 D8 -0.01335 -0.00021 -0.00068 -0.00081 -0.00149 -0.01483 D9 -0.03120 0.00023 0.00151 0.00099 0.00251 -0.02870 D10 3.12261 -0.00020 -0.00056 -0.00021 -0.00077 3.12184 D11 -0.12566 -0.00078 0.00000 0.00000 -0.00000 -0.12566 D12 3.00481 -0.00035 0.00207 0.00136 0.00343 3.00824 D13 3.00399 -0.00035 0.00203 0.00117 0.00320 3.00719 D14 -0.14872 0.00008 0.00410 0.00254 0.00663 -0.14209 D15 3.08749 0.00023 0.00145 0.00053 0.00199 3.08948 D16 -0.04716 0.00024 0.00154 0.00111 0.00264 -0.04452 D17 -0.04273 -0.00021 -0.00066 -0.00086 -0.00152 -0.04425 D18 3.10580 -0.00020 -0.00057 -0.00029 -0.00086 3.10494 D19 2.22572 0.00000 -0.00021 -0.00092 -0.00113 2.22459 D20 -1.95964 -0.00000 -0.00022 -0.00095 -0.00117 -1.96082 D21 0.09000 -0.00000 -0.00019 -0.00093 -0.00112 0.08888 D22 -0.92244 -0.00000 -0.00029 -0.00147 -0.00176 -0.92420 D23 1.17538 -0.00001 -0.00030 -0.00150 -0.00180 1.17359 D24 -3.05816 -0.00001 -0.00027 -0.00148 -0.00175 -3.05991 D25 2.95468 -0.00001 -0.00010 -0.00007 -0.00017 2.95451 D26 0.86367 0.00000 -0.00010 -0.00005 -0.00015 0.86351 D27 -1.20953 0.00001 -0.00011 0.00002 -0.00009 -1.20963 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006986 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-1.285195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563828 -0.241296 -0.010211 2 6 0 0.588331 -0.095180 1.481831 3 6 0 -0.472969 0.235429 2.235417 4 6 0 -0.519855 0.366743 3.695996 5 6 0 0.443205 0.056931 4.578242 6 6 0 0.330177 0.284948 6.052891 7 8 0 0.625337 -0.939412 6.728693 8 1 0 0.716116 -0.737041 7.672543 9 1 0 1.045675 1.069058 6.359516 10 1 0 -0.679276 0.651330 6.301187 11 1 0 1.384304 -0.382624 4.249772 12 1 0 -1.452675 0.771608 4.090845 13 1 0 -1.417940 0.424221 1.724543 14 1 0 1.551152 -0.271666 1.962651 15 1 0 1.276425 0.443402 -0.490990 16 1 0 0.855375 -1.256152 -0.315094 17 1 0 -0.431794 -0.038294 -0.419088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499380 0.000000 3 C 2.518941 1.342964 0.000000 4 C 3.908971 2.518726 1.467219 0.000000 5 C 4.599717 3.103540 2.521917 1.342321 0.000000 6 C 6.090381 4.594098 3.901359 2.506831 1.496448 7 O 6.775248 5.314477 4.772427 3.494962 2.377039 8 H 7.700238 6.225209 5.649952 4.308003 3.206177 9 H 6.520938 5.035517 4.473188 3.168355 2.135488 10 H 6.494292 5.038879 4.092190 2.625533 2.140517 11 H 4.340577 2.894425 2.808750 2.119915 1.089389 12 H 4.680910 3.424030 2.165623 1.090859 2.083909 13 H 2.716558 2.086578 1.090690 2.167138 3.426712 14 H 2.206336 1.090578 2.104427 2.775089 2.859517 15 H 1.098979 2.157676 3.246064 4.556683 5.151770 16 H 1.099039 2.155947 3.239509 4.540253 5.083189 17 H 1.095287 2.158098 2.668899 4.135908 5.074249 6 7 8 9 10 6 C 0.000000 7 O 1.429295 0.000000 8 H 1.953633 0.969560 0.000000 9 H 1.104892 2.084929 2.257132 0.000000 10 H 1.102217 2.101247 2.399023 1.775769 0.000000 11 H 2.192732 2.651621 3.505346 2.583229 3.087997 12 H 2.695371 3.768815 4.450644 3.387786 2.344829 13 H 4.670107 5.574585 6.425062 5.288496 4.641429 14 H 4.304725 4.900834 5.789363 4.624442 4.964838 15 H 6.613840 7.379697 8.267446 6.882887 7.071186 16 H 6.572827 7.054657 8.005699 7.070590 7.054702 17 H 6.524692 7.281506 8.202466 7.025570 6.760098 11 12 13 14 15 11 H 0.000000 12 H 3.066913 0.000000 13 H 3.857505 2.391917 0.000000 14 H 2.295881 3.826304 3.058833 0.000000 15 H 4.813396 5.343119 3.488346 2.570439 0.000000 16 H 4.677694 5.371332 3.485934 2.577100 1.759746 17 H 5.021457 4.694426 2.404488 3.107929 1.776292 16 17 16 H 0.000000 17 H 1.775049 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.6410061 0.8831905 0.8380289 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4689371303 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.001125 0.000051 -0.000459 Rot= 1.000000 0.000003 -0.000054 -0.000069 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) = -309.826760411 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001912 0.000001590 0.000008536 2 6 0.000174412 0.000692767 -0.000054120 3 6 -0.000406815 -0.001436911 0.000105705 4 6 0.000501652 0.001408815 -0.000104329 5 6 -0.000266648 -0.000665702 0.000051304 6 6 -0.000001101 0.000000654 -0.000008034 7 8 0.000000884 -0.000005385 0.000001791 8 1 0.000000329 -0.000000310 0.000000418 9 1 -0.000001096 -0.000000062 0.000001563 10 1 -0.000000379 0.000000702 0.000001672 11 1 0.000003490 0.000008002 -0.000000144 12 1 0.000003216 0.000009322 0.000003341 13 1 -0.000002850 -0.000007195 -0.000001193 14 1 -0.000003154 -0.000006721 -0.000000589 15 1 0.000000666 0.000000730 -0.000002028 16 1 -0.000000113 -0.000000747 -0.000002579 17 1 -0.000000581 0.000000450 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436911 RMS 0.000328972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705972 RMS 0.000121796 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 50 out of 51 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= -1.28D-06 DEPred=-1.29D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.5499D+00 3.2602D-02 Trust test= 9.98D-01 RLast= 1.09D-02 DXMaxT set to 9.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00232 0.00289 0.01216 0.01769 Eigenvalues --- 0.02050 0.02725 0.02791 0.03309 0.06615 Eigenvalues --- 0.06727 0.07110 0.07796 0.11449 0.11535 Eigenvalues --- 0.11771 0.13589 0.14109 0.14309 0.15935 Eigenvalues --- 0.16248 0.16733 0.17078 0.17751 0.19255 Eigenvalues --- 0.19459 0.21150 0.24300 0.31705 0.32368 Eigenvalues --- 0.33533 0.33766 0.33832 0.33911 0.34342 Eigenvalues --- 0.34365 0.34954 0.34975 0.36125 0.36485 Eigenvalues --- 0.38257 0.53762 0.62221 0.629251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.73575156D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01086 -0.01086 Iteration 1 RMS(Cart)= 0.00014380 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83342 -0.00000 -0.00000 -0.00000 -0.00001 2.83341 R2 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 R3 2.07688 0.00000 0.00000 0.00000 0.00000 2.07689 R4 2.06979 0.00000 -0.00000 0.00000 0.00000 2.06980 R5 2.53783 -0.00001 0.00000 -0.00002 -0.00002 2.53782 R6 2.06089 -0.00000 -0.00000 -0.00001 -0.00001 2.06089 R7 2.77264 0.00001 -0.00000 0.00003 0.00003 2.77268 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06111 R9 2.53662 -0.00001 0.00000 -0.00001 -0.00001 2.53660 R10 2.06142 0.00000 0.00000 0.00000 0.00000 2.06143 R11 2.82788 -0.00000 -0.00000 -0.00000 -0.00000 2.82787 R12 2.05865 -0.00000 0.00000 -0.00000 -0.00000 2.05865 R13 2.70098 0.00001 0.00000 0.00002 0.00002 2.70099 R14 2.08794 -0.00000 0.00000 -0.00000 -0.00000 2.08794 R15 2.08289 0.00000 0.00000 0.00000 0.00000 2.08289 R16 1.83220 0.00000 0.00000 0.00000 0.00000 1.83220 A1 1.94338 0.00000 0.00000 0.00000 0.00000 1.94338 A2 1.94089 0.00000 0.00000 0.00002 0.00003 1.94092 A3 1.94795 0.00000 0.00000 0.00000 0.00000 1.94795 A4 1.85661 -0.00000 -0.00000 -0.00001 -0.00001 1.85660 A5 1.88665 -0.00000 -0.00000 -0.00001 -0.00002 1.88664 A6 1.88465 -0.00000 -0.00000 -0.00001 -0.00001 1.88464 A7 2.17665 -0.00001 0.00000 -0.00003 -0.00003 2.17662 A8 2.02349 0.00000 0.00001 0.00000 0.00001 2.02349 A9 2.08304 0.00000 -0.00001 0.00003 0.00002 2.08306 A10 2.22167 0.00000 -0.00001 0.00003 0.00002 2.22169 A11 2.05382 -0.00000 0.00001 -0.00002 -0.00002 2.05381 A12 2.00766 -0.00000 0.00001 -0.00001 -0.00000 2.00765 A13 2.22774 0.00000 -0.00001 0.00002 0.00001 2.22774 A14 2.00520 0.00000 0.00001 0.00001 0.00002 2.00521 A15 2.05023 -0.00000 0.00001 -0.00003 -0.00002 2.05021 A16 2.16316 0.00000 0.00000 0.00000 0.00001 2.16316 A17 2.11151 0.00000 -0.00001 0.00001 0.00001 2.11152 A18 2.00849 -0.00000 0.00000 -0.00001 -0.00001 2.00848 A19 1.89633 -0.00000 -0.00000 -0.00002 -0.00002 1.89630 A20 1.90996 0.00000 0.00000 0.00003 0.00003 1.90999 A21 1.91964 0.00000 0.00000 0.00001 0.00001 1.91965 A22 1.92088 0.00000 -0.00000 -0.00000 -0.00000 1.92087 A23 1.94697 0.00000 -0.00000 -0.00001 -0.00001 1.94696 A24 1.86989 -0.00000 -0.00000 -0.00000 -0.00000 1.86989 A25 1.87635 0.00000 -0.00000 -0.00000 -0.00000 1.87635 D1 2.11629 0.00000 -0.00001 0.00002 0.00001 2.11630 D2 -1.02053 -0.00000 -0.00001 -0.00007 -0.00009 -1.02062 D3 -2.09963 0.00000 -0.00001 0.00002 0.00002 -2.09961 D4 1.04674 -0.00000 -0.00001 -0.00007 -0.00008 1.04665 D5 0.00619 0.00000 -0.00001 0.00003 0.00003 0.00621 D6 -3.13064 -0.00000 -0.00001 -0.00006 -0.00007 -3.13071 D7 3.11782 0.00018 0.00002 0.00006 0.00008 3.11790 D8 -0.01483 -0.00017 -0.00002 0.00015 0.00013 -0.01470 D9 -0.02870 0.00018 0.00003 0.00015 0.00018 -0.02852 D10 3.12184 -0.00017 -0.00001 0.00024 0.00024 3.12207 D11 -0.12566 -0.00071 -0.00000 0.00000 -0.00000 -0.12566 D12 3.00824 -0.00036 0.00004 -0.00006 -0.00002 3.00822 D13 3.00719 -0.00036 0.00003 -0.00009 -0.00005 3.00714 D14 -0.14209 -0.00001 0.00007 -0.00014 -0.00007 -0.14217 D15 3.08948 0.00018 0.00002 0.00019 0.00021 3.08969 D16 -0.04452 0.00019 0.00003 0.00023 0.00026 -0.04426 D17 -0.04425 -0.00017 -0.00002 0.00025 0.00023 -0.04402 D18 3.10494 -0.00017 -0.00001 0.00029 0.00028 3.10522 D19 2.22459 0.00000 -0.00001 -0.00008 -0.00010 2.22449 D20 -1.96082 0.00000 -0.00001 -0.00008 -0.00010 -1.96091 D21 0.08888 0.00000 -0.00001 -0.00006 -0.00008 0.08880 D22 -0.92420 -0.00000 -0.00002 -0.00012 -0.00014 -0.92434 D23 1.17359 -0.00000 -0.00002 -0.00012 -0.00014 1.17345 D24 -3.05991 -0.00000 -0.00002 -0.00010 -0.00012 -3.06003 D25 2.95451 -0.00000 -0.00000 -0.00004 -0.00004 2.95447 D26 0.86351 -0.00000 -0.00000 -0.00005 -0.00006 0.86346 D27 -1.20963 0.00000 -0.00000 -0.00004 -0.00004 -1.20967 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-7.505499D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.099 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0907 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0909 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1049 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3476 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2048 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6091 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.376 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0971 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.9823 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.713 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9372 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.3492 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.2924 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.6755 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.0303 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.6398 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.8893 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.4695 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9398 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.9807 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.0782 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6516 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4325 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9872 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0581 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5529 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.137 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5069 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.2543 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -58.4723 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.2998 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.9735 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.3544 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.3722 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.6377 -DE/DX = 0.0002 ! ! D8 D(1,2,3,13) -0.8499 -DE/DX = -0.0002 ! ! D9 D(14,2,3,4) -1.6443 -DE/DX = 0.0002 ! ! D10 D(14,2,3,13) 178.8681 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) -7.1999 -DE/DX = -0.0007 ! ! D12 D(2,3,4,12) 172.3595 -DE/DX = -0.0004 ! ! D13 D(13,3,4,5) 172.2993 -DE/DX = -0.0004 ! ! D14 D(13,3,4,12) -8.1413 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.0141 -DE/DX = 0.0002 ! ! D16 D(3,4,5,11) -2.5507 -DE/DX = 0.0002 ! ! D17 D(12,4,5,6) -2.5355 -DE/DX = -0.0002 ! ! D18 D(12,4,5,11) 177.8998 -DE/DX = -0.0002 ! ! D19 D(4,5,6,7) 127.4594 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.3464 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 5.0923 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -52.9526 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 67.2416 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.3197 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.2809 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.4757 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.3065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01899279 RMS(Int)= 0.01083744 Iteration 2 RMS(Cart)= 0.00048280 RMS(Int)= 0.01083494 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.01083494 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.01083494 Iteration 1 RMS(Cart)= 0.00956278 RMS(Int)= 0.00547612 Iteration 2 RMS(Cart)= 0.00482925 RMS(Int)= 0.00612134 Iteration 3 RMS(Cart)= 0.00243956 RMS(Int)= 0.00685268 Iteration 4 RMS(Cart)= 0.00123237 RMS(Int)= 0.00729458 Iteration 5 RMS(Cart)= 0.00062251 RMS(Int)= 0.00753267 Iteration 6 RMS(Cart)= 0.00031444 RMS(Int)= 0.00765632 Iteration 7 RMS(Cart)= 0.00015882 RMS(Int)= 0.00771960 Iteration 8 RMS(Cart)= 0.00008022 RMS(Int)= 0.00775176 Iteration 9 RMS(Cart)= 0.00004052 RMS(Int)= 0.00776806 Iteration 10 RMS(Cart)= 0.00002047 RMS(Int)= 0.00777630 Iteration 11 RMS(Cart)= 0.00001034 RMS(Int)= 0.00778047 Iteration 12 RMS(Cart)= 0.00000522 RMS(Int)= 0.00778257 Iteration 13 RMS(Cart)= 0.00000264 RMS(Int)= 0.00778364 Iteration 14 RMS(Cart)= 0.00000133 RMS(Int)= 0.00778417 Iteration 15 RMS(Cart)= 0.00000067 RMS(Int)= 0.00778445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565715 -0.243265 -0.007803 2 6 0 0.583660 -0.111402 1.485663 3 6 0 -0.467840 0.262042 2.233048 4 6 0 -0.531780 0.347258 3.696482 5 6 0 0.443370 0.070270 4.576407 6 6 0 0.322028 0.283750 6.052578 7 8 0 0.666101 -0.932469 6.720071 8 1 0 0.749229 -0.732954 7.665236 9 1 0 1.005886 1.093739 6.364319 10 1 0 -0.701179 0.607941 6.303564 11 1 0 1.401203 -0.329117 4.244785 12 1 0 -1.468440 0.740747 4.093754 13 1 0 -1.405833 0.469365 1.716493 14 1 0 1.532884 -0.337074 1.973125 15 1 0 1.313916 0.411504 -0.476234 16 1 0 0.812201 -1.268075 -0.319383 17 1 0 -0.415705 0.009745 -0.423359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499384 0.000000 3 C 2.518926 1.343017 0.000000 4 C 3.908317 2.518391 1.467306 0.000000 5 C 4.596549 3.099256 2.521589 1.342352 0.000000 6 C 6.088132 4.591438 3.900406 2.506832 1.496455 7 O 6.763828 5.299054 4.779754 3.494955 2.377054 8 H 7.690839 6.212959 5.655081 4.307999 3.206179 9 H 6.525739 5.043007 4.464413 3.168439 2.135542 10 H 6.493300 5.037900 4.091845 2.625554 2.140597 11 H 4.334734 2.885920 2.808892 2.120034 1.089462 12 H 4.682824 3.426282 2.166237 1.090867 2.082669 13 H 2.714413 2.085342 1.090708 2.167772 3.428985 14 H 2.206421 1.090676 2.104613 2.775087 2.851324 15 H 1.099070 2.157718 3.246106 4.563144 5.138431 16 H 1.099124 2.155996 3.239548 4.532412 5.088808 17 H 1.095394 2.158187 2.668871 4.135272 5.073395 6 7 8 9 10 6 C 0.000000 7 O 1.429378 0.000000 8 H 1.953678 0.969564 0.000000 9 H 1.104956 2.085074 2.257226 0.000000 10 H 1.102292 2.101379 2.399132 1.775884 0.000000 11 H 2.192792 2.651688 3.505373 2.583257 3.088149 12 H 2.692882 3.775375 4.454811 3.376737 2.342987 13 H 4.671358 5.594090 6.440296 5.273378 4.642948 14 H 4.300410 4.862026 5.759424 4.648391 4.963547 15 H 6.604964 7.349336 8.240886 6.881388 7.075653 16 H 6.576497 7.048964 8.002779 7.091372 7.047921 17 H 6.523579 7.286059 8.205733 7.019155 6.759500 11 12 13 14 15 11 H 0.000000 12 H 3.066312 0.000000 13 H 3.861255 2.393520 0.000000 14 H 2.275488 3.829714 3.058147 0.000000 15 H 4.779557 5.360475 3.494056 2.570541 0.000000 16 H 4.696829 5.358402 3.476085 2.577158 1.759917 17 H 5.020713 4.695415 2.402201 3.108122 1.776456 16 17 16 H 0.000000 17 H 1.775216 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5566422 0.8860311 0.8384375 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5147477727 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.007973 -0.004543 -0.000777 Rot= 0.999994 0.000236 -0.001047 -0.003387 Ang= 0.41 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) = -309.826417503 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132338 0.000434236 -0.000036989 2 6 0.000492341 0.001424741 -0.000163420 3 6 -0.002042390 -0.006628790 0.000141594 4 6 0.002327806 0.006709426 -0.000206935 5 6 -0.000447816 -0.001481530 0.000244788 6 6 -0.000161480 -0.000469546 -0.000052559 7 8 0.000000786 0.000060438 0.000120564 8 1 0.000006227 -0.000027022 0.000030402 9 1 0.000001795 -0.000040435 -0.000110211 10 1 0.000041804 -0.000015663 -0.000006488 11 1 -0.000002541 0.000126522 0.000149636 12 1 -0.000602058 -0.001339800 -0.000054344 13 1 0.000295311 0.001363044 0.000040976 14 1 -0.000061130 -0.000108133 -0.000142749 15 1 -0.000045888 -0.000054531 -0.000095976 16 1 0.000003728 0.000050081 0.000113818 17 1 0.000061165 -0.000003037 0.000027893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709426 RMS 0.001455704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984660 RMS 0.000468064 Search for a local minimum. Step number 1 out of a maximum of 78 on scan point 51 out of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00225 0.00232 0.00289 0.01219 0.01769 Eigenvalues --- 0.02046 0.02733 0.02792 0.03309 0.06615 Eigenvalues --- 0.06727 0.07110 0.07796 0.11428 0.11521 Eigenvalues --- 0.11769 0.13576 0.14105 0.14292 0.15933 Eigenvalues --- 0.16238 0.16733 0.17078 0.17752 0.19255 Eigenvalues --- 0.19456 0.21149 0.24301 0.31704 0.32368 Eigenvalues --- 0.33533 0.33766 0.33832 0.33911 0.34343 Eigenvalues --- 0.34366 0.34954 0.34975 0.36125 0.36489 Eigenvalues --- 0.38257 0.53762 0.62219 0.629251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.06237638D-04 EMin= 2.24948087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03163521 RMS(Int)= 0.00056391 Iteration 2 RMS(Cart)= 0.00136005 RMS(Int)= 0.00013994 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00013994 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000398 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83342 -0.00005 0.00000 -0.00014 -0.00014 2.83328 R2 2.07694 -0.00002 0.00000 -0.00001 -0.00001 2.07693 R3 2.07704 -0.00008 0.00000 -0.00017 -0.00017 2.07688 R4 2.06999 -0.00007 0.00000 -0.00016 -0.00016 2.06983 R5 2.53794 0.00014 0.00000 -0.00008 -0.00008 2.53786 R6 2.06108 -0.00009 0.00000 -0.00023 -0.00023 2.06085 R7 2.77281 0.00027 0.00000 0.00077 0.00077 2.77357 R8 2.06114 -0.00001 0.00000 -0.00029 -0.00029 2.06085 R9 2.53668 0.00022 0.00000 -0.00006 -0.00006 2.53662 R10 2.06144 0.00001 0.00000 -0.00029 -0.00029 2.06115 R11 2.82789 -0.00008 0.00000 0.00020 0.00020 2.82809 R12 2.05878 -0.00009 0.00000 -0.00019 -0.00019 2.05860 R13 2.70113 0.00004 0.00000 0.00025 0.00025 2.70138 R14 2.08806 -0.00006 0.00000 -0.00021 -0.00021 2.08786 R15 2.08303 -0.00004 0.00000 -0.00019 -0.00019 2.08284 R16 1.83221 0.00002 0.00000 0.00003 0.00003 1.83224 A1 1.94334 0.00020 0.00000 -0.00035 -0.00035 1.94299 A2 1.94086 -0.00018 0.00000 0.00086 0.00086 1.94172 A3 1.94795 -0.00001 0.00000 -0.00010 -0.00010 1.94785 A4 1.85666 -0.00002 0.00000 -0.00028 -0.00028 1.85638 A5 1.88666 -0.00006 0.00000 -0.00068 -0.00068 1.88598 A6 1.88466 0.00006 0.00000 0.00053 0.00053 1.88520 A7 2.17655 -0.00005 0.00000 -0.00089 -0.00089 2.17566 A8 2.02349 -0.00010 0.00000 -0.00101 -0.00101 2.02248 A9 2.08313 0.00015 0.00000 0.00192 0.00191 2.08505 A10 2.22093 0.00055 0.00000 0.00506 0.00460 2.22553 A11 2.05174 -0.00006 0.00000 0.00063 0.00017 2.05191 A12 2.00847 -0.00039 0.00000 -0.00233 -0.00279 2.00568 A13 2.22703 0.00061 0.00000 0.00576 0.00528 2.23231 A14 2.00599 -0.00043 0.00000 -0.00272 -0.00320 2.00278 A15 2.04819 -0.00008 0.00000 0.00034 -0.00014 2.04805 A16 2.16311 -0.00004 0.00000 -0.00055 -0.00055 2.16256 A17 2.11156 0.00016 0.00000 0.00198 0.00198 2.11354 A18 2.00849 -0.00012 0.00000 -0.00146 -0.00146 2.00703 A19 1.89626 0.00028 0.00000 -0.00048 -0.00048 1.89578 A20 1.90996 -0.00018 0.00000 0.00059 0.00059 1.91054 A21 1.91966 -0.00004 0.00000 0.00016 0.00016 1.91982 A22 1.92091 -0.00004 0.00000 -0.00028 -0.00028 1.92063 A23 1.94697 -0.00007 0.00000 -0.00035 -0.00035 1.94662 A24 1.86990 0.00005 0.00000 0.00040 0.00040 1.87030 A25 1.87631 0.00006 0.00000 -0.00011 -0.00011 1.87619 D1 2.11630 -0.00003 0.00000 -0.00264 -0.00264 2.11366 D2 -1.02062 0.00008 0.00000 -0.00808 -0.00807 -1.02870 D3 -2.09961 -0.00004 0.00000 -0.00266 -0.00266 -2.10227 D4 1.04666 0.00007 0.00000 -0.00810 -0.00809 1.03856 D5 0.00621 -0.00009 0.00000 -0.00146 -0.00146 0.00476 D6 -3.13071 0.00002 0.00000 -0.00689 -0.00689 -3.13760 D7 3.08617 0.00117 0.00000 0.04123 0.04125 3.12742 D8 0.01703 -0.00059 0.00000 -0.01795 -0.01799 -0.00095 D9 -0.06025 0.00106 0.00000 0.04683 0.04686 -0.01339 D10 -3.12938 -0.00070 0.00000 -0.01235 -0.01238 3.14142 D11 -0.00000 -0.00198 0.00000 0.00000 0.00000 0.00000 D12 3.07171 -0.00018 0.00000 0.05961 0.05959 3.13130 D13 3.07067 -0.00026 0.00000 0.05802 0.05801 3.12868 D14 -0.14080 0.00155 0.00000 0.11763 0.11759 -0.02321 D15 3.05796 0.00122 0.00000 0.04392 0.04395 3.10191 D16 -0.07599 0.00110 0.00000 0.04810 0.04813 -0.02786 D17 -0.01229 -0.00061 0.00000 -0.01684 -0.01687 -0.02916 D18 3.13695 -0.00074 0.00000 -0.01266 -0.01269 3.12426 D19 2.22449 -0.00004 0.00000 -0.00711 -0.00711 2.21738 D20 -1.96091 -0.00003 0.00000 -0.00739 -0.00739 -1.96830 D21 0.08880 -0.00010 0.00000 -0.00646 -0.00647 0.08234 D22 -0.92434 0.00008 0.00000 -0.01105 -0.01105 -0.93539 D23 1.17345 0.00009 0.00000 -0.01133 -0.01133 1.16211 D24 -3.06003 0.00002 0.00000 -0.01041 -0.01041 -3.07043 D25 2.95446 -0.00005 0.00000 -0.00224 -0.00224 2.95222 D26 0.86349 0.00002 0.00000 -0.00249 -0.00249 0.86100 D27 -1.20968 0.00004 0.00000 -0.00259 -0.00259 -1.21227 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.120105 0.001800 NO RMS Displacement 0.031430 0.001200 NO Predicted change in Energy=-2.095296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561022 -0.244954 -0.013101 2 6 0 0.580316 -0.138470 1.482296 3 6 0 -0.463309 0.248195 2.233911 4 6 0 -0.519240 0.358644 3.696392 5 6 0 0.456010 0.097435 4.580971 6 6 0 0.315789 0.288157 6.058690 7 8 0 0.679139 -0.929968 6.712635 8 1 0 0.750927 -0.741534 7.661015 9 1 0 0.979247 1.107646 6.388761 10 1 0 -0.716477 0.586660 6.303948 11 1 0 1.429241 -0.266913 4.254189 12 1 0 -1.474868 0.704979 4.091979 13 1 0 -1.389686 0.503326 1.718116 14 1 0 1.521884 -0.400631 1.966065 15 1 0 1.323904 0.401178 -0.469679 16 1 0 0.785335 -1.269197 -0.342478 17 1 0 -0.413819 0.037453 -0.424965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499308 0.000000 3 C 2.518236 1.342977 0.000000 4 C 3.910452 2.521580 1.467712 0.000000 5 C 4.608010 3.110127 2.525186 1.342321 0.000000 6 C 6.100081 4.603842 3.903527 2.506530 1.496559 7 O 6.761562 5.290811 4.769929 3.492042 2.376833 8 H 7.692510 6.210424 5.648662 4.306037 3.205856 9 H 6.556545 5.077928 4.481339 3.171013 2.135980 10 H 6.498361 5.045375 4.091925 2.624927 2.140729 11 H 4.354773 2.901820 2.815777 2.121094 1.089364 12 H 4.679626 3.427190 2.164329 1.090716 2.082430 13 H 2.713355 2.085286 1.090556 2.166145 3.430347 14 H 2.205581 1.090556 2.105637 2.781496 2.867384 15 H 1.099063 2.157395 3.244524 4.555781 5.133670 16 H 1.099036 2.156473 3.240273 4.545795 5.120203 17 H 1.095309 2.157985 2.667674 4.135198 5.081299 6 7 8 9 10 6 C 0.000000 7 O 1.429509 0.000000 8 H 1.953729 0.969580 0.000000 9 H 1.104847 2.084906 2.256154 0.000000 10 H 1.102193 2.101173 2.399793 1.775979 0.000000 11 H 2.191826 2.654478 3.505972 2.578431 3.087751 12 H 2.692238 3.765718 4.447986 3.385267 2.341359 13 H 4.668568 5.592816 6.438164 5.271809 4.635733 14 H 4.321883 4.849778 5.757000 4.704211 4.980185 15 H 6.606714 7.333029 8.230570 6.903339 7.076693 16 H 6.604602 7.064062 8.020942 7.141188 7.062197 17 H 6.529392 7.285314 8.206493 7.036534 6.758070 11 12 13 14 15 11 H 0.000000 12 H 3.066714 0.000000 13 H 3.869274 2.383935 0.000000 14 H 2.293899 3.836979 3.058735 0.000000 15 H 4.772040 5.360424 3.487183 2.571953 0.000000 16 H 4.748529 5.354465 3.481178 2.574156 1.759656 17 H 5.038253 4.687665 2.400448 3.107393 1.775943 16 17 16 H 0.000000 17 H 1.775418 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5437371 0.8852902 0.8376205 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4268636428 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.002273 -0.011626 -0.000941 Rot= 0.999999 0.000894 -0.000601 -0.000224 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) = -309.826627208 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004789 0.000003144 -0.000079586 2 6 0.000169328 0.000334543 0.000059081 3 6 -0.000271915 -0.000884345 0.000172378 4 6 0.000310564 0.000879053 -0.000135929 5 6 -0.000017861 -0.000402544 -0.000084654 6 6 -0.000027289 0.000018330 0.000086175 7 8 -0.000003863 0.000017229 -0.000014963 8 1 -0.000001603 -0.000001068 -0.000004757 9 1 0.000005080 -0.000009274 -0.000015230 10 1 0.000005617 -0.000002012 -0.000004198 11 1 -0.000023535 -0.000001917 -0.000088581 12 1 -0.000094846 -0.000071543 -0.000001543 13 1 -0.000028648 0.000105415 -0.000014435 14 1 -0.000012061 0.000010852 0.000085738 15 1 -0.000010744 -0.000000226 0.000019759 16 1 0.000002289 0.000007188 0.000023740 17 1 0.000004275 -0.000002825 -0.000002994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884345 RMS 0.000205143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375040 RMS 0.000104137 Search for a local minimum. Step number 2 out of a maximum of 78 on scan point 51 out of 51 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= -2.10D-04 DEPred=-2.10D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.5499D+00 5.2491D-01 Trust test= 1.00D+00 RLast= 1.75D-01 DXMaxT set to 9.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00232 0.00289 0.01193 0.01770 Eigenvalues --- 0.02040 0.02726 0.02799 0.03310 0.06614 Eigenvalues --- 0.06728 0.07106 0.07798 0.11445 0.11534 Eigenvalues --- 0.11771 0.13590 0.14118 0.14322 0.15933 Eigenvalues --- 0.16248 0.16733 0.17075 0.17753 0.19351 Eigenvalues --- 0.19600 0.21150 0.24302 0.31706 0.32368 Eigenvalues --- 0.33544 0.33773 0.33833 0.33928 0.34343 Eigenvalues --- 0.34380 0.34956 0.34980 0.36130 0.36573 Eigenvalues --- 0.38258 0.53762 0.62241 0.629341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43048673D-06 EMin= 2.25078534D-03 Quartic linear search produced a step of 0.03530. Iteration 1 RMS(Cart)= 0.00301764 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83328 0.00004 -0.00001 0.00004 0.00004 2.83332 R2 2.07693 -0.00002 -0.00000 -0.00003 -0.00003 2.07690 R3 2.07688 -0.00001 -0.00001 -0.00004 -0.00005 2.07683 R4 2.06983 -0.00000 -0.00001 -0.00001 -0.00001 2.06982 R5 2.53786 -0.00005 -0.00000 0.00001 0.00001 2.53787 R6 2.06085 0.00003 -0.00001 0.00002 0.00001 2.06086 R7 2.77357 -0.00024 0.00003 -0.00039 -0.00036 2.77321 R8 2.06085 0.00006 -0.00001 0.00013 0.00012 2.06097 R9 2.53662 -0.00006 -0.00000 -0.00000 -0.00001 2.53661 R10 2.06115 0.00006 -0.00001 0.00012 0.00011 2.06127 R11 2.82809 0.00005 0.00001 0.00008 0.00008 2.82817 R12 2.05860 0.00001 -0.00001 -0.00003 -0.00004 2.05856 R13 2.70138 -0.00002 0.00001 -0.00003 -0.00002 2.70136 R14 2.08786 -0.00001 -0.00001 -0.00002 -0.00003 2.08783 R15 2.08284 -0.00001 -0.00001 -0.00001 -0.00002 2.08282 R16 1.83224 -0.00000 0.00000 -0.00000 -0.00000 1.83224 A1 1.94299 -0.00002 -0.00001 -0.00012 -0.00014 1.94285 A2 1.94172 -0.00003 0.00003 -0.00012 -0.00009 1.94163 A3 1.94785 0.00002 -0.00000 0.00009 0.00008 1.94794 A4 1.85638 0.00002 -0.00001 0.00008 0.00007 1.85645 A5 1.88598 0.00000 -0.00002 0.00001 -0.00001 1.88596 A6 1.88520 0.00001 0.00002 0.00007 0.00009 1.88529 A7 2.17566 0.00007 -0.00003 0.00040 0.00037 2.17603 A8 2.02248 0.00005 -0.00004 0.00043 0.00040 2.02287 A9 2.08505 -0.00012 0.00007 -0.00083 -0.00076 2.08428 A10 2.22553 -0.00032 0.00016 -0.00155 -0.00140 2.22413 A11 2.05191 0.00018 0.00001 0.00078 0.00077 2.05268 A12 2.00568 0.00014 -0.00010 0.00077 0.00066 2.00634 A13 2.23231 -0.00033 0.00019 -0.00165 -0.00149 2.23082 A14 2.00278 0.00013 -0.00011 0.00078 0.00065 2.00343 A15 2.04805 0.00020 -0.00000 0.00088 0.00086 2.04891 A16 2.16256 0.00004 -0.00002 0.00025 0.00023 2.16279 A17 2.11354 -0.00011 0.00007 -0.00087 -0.00080 2.11275 A18 2.00703 0.00008 -0.00005 0.00061 0.00056 2.00759 A19 1.89578 -0.00001 -0.00002 -0.00001 -0.00003 1.89575 A20 1.91054 -0.00001 0.00002 -0.00011 -0.00009 1.91045 A21 1.91982 0.00000 0.00001 -0.00003 -0.00002 1.91980 A22 1.92063 0.00001 -0.00001 0.00003 0.00002 1.92066 A23 1.94662 0.00000 -0.00001 0.00005 0.00004 1.94666 A24 1.87030 0.00001 0.00001 0.00006 0.00008 1.87037 A25 1.87619 -0.00000 -0.00000 0.00000 -0.00000 1.87619 D1 2.11366 -0.00000 -0.00009 -0.00097 -0.00107 2.11259 D2 -1.02870 0.00000 -0.00028 -0.00104 -0.00133 -1.03002 D3 -2.10227 -0.00001 -0.00009 -0.00103 -0.00112 -2.10339 D4 1.03856 -0.00001 -0.00029 -0.00110 -0.00139 1.03718 D5 0.00476 -0.00000 -0.00005 -0.00096 -0.00101 0.00375 D6 -3.13760 -0.00000 -0.00024 -0.00103 -0.00127 -3.13887 D7 3.12742 0.00012 0.00146 0.00014 0.00160 3.12902 D8 -0.00095 -0.00012 -0.00063 -0.00109 -0.00173 -0.00269 D9 -0.01339 0.00011 0.00165 0.00021 0.00187 -0.01152 D10 3.14142 -0.00012 -0.00044 -0.00102 -0.00146 3.13996 D11 0.00000 -0.00038 0.00000 0.00000 -0.00000 0.00000 D12 3.13130 -0.00015 0.00210 0.00096 0.00306 3.13436 D13 3.12868 -0.00015 0.00205 0.00121 0.00326 3.13193 D14 -0.02321 0.00008 0.00415 0.00217 0.00632 -0.01689 D15 3.10191 0.00010 0.00155 -0.00041 0.00115 3.10305 D16 -0.02786 0.00010 0.00170 -0.00005 0.00165 -0.02620 D17 -0.02916 -0.00013 -0.00060 -0.00138 -0.00198 -0.03114 D18 3.12426 -0.00012 -0.00045 -0.00102 -0.00147 3.12278 D19 2.21738 0.00000 -0.00025 -0.00068 -0.00093 2.21645 D20 -1.96830 -0.00000 -0.00026 -0.00071 -0.00097 -1.96928 D21 0.08234 -0.00000 -0.00023 -0.00072 -0.00095 0.08139 D22 -0.93539 -0.00000 -0.00039 -0.00103 -0.00142 -0.93680 D23 1.16211 -0.00001 -0.00040 -0.00106 -0.00146 1.16066 D24 -3.07043 -0.00000 -0.00037 -0.00106 -0.00143 -3.07186 D25 2.95222 -0.00000 -0.00008 0.00024 0.00017 2.95239 D26 0.86100 0.00001 -0.00009 0.00037 0.00028 0.86128 D27 -1.21227 -0.00000 -0.00009 0.00024 0.00015 -1.21212 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007900 0.001800 NO RMS Displacement 0.003021 0.001200 NO Predicted change in Energy=-1.458065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562467 -0.245497 -0.011326 2 6 0 0.578760 -0.139091 1.484133 3 6 0 -0.465801 0.248434 2.234013 4 6 0 -0.521612 0.359837 3.696234 5 6 0 0.454888 0.098597 4.579419 6 6 0 0.316738 0.288200 6.057522 7 8 0 0.680495 -0.930598 6.709961 8 1 0 0.753502 -0.743011 7.658415 9 1 0 0.981020 1.107136 6.387255 10 1 0 -0.715070 0.586928 6.304389 11 1 0 1.427769 -0.264540 4.250329 12 1 0 -1.477926 0.703655 4.092521 13 1 0 -1.390964 0.506283 1.717255 14 1 0 1.518838 -0.402287 1.970245 15 1 0 1.326190 0.400818 -0.466203 16 1 0 0.787660 -1.269678 -0.340215 17 1 0 -0.411540 0.036818 -0.425204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499328 0.000000 3 C 2.518501 1.342983 0.000000 4 C 3.909943 2.520543 1.467521 0.000000 5 C 4.604879 3.106869 2.524094 1.342317 0.000000 6 C 6.097223 4.600773 3.902969 2.506719 1.496603 7 O 6.757143 5.286407 4.768461 3.491823 2.376835 8 H 7.688233 6.206207 5.647459 4.305933 3.205883 9 H 6.553368 5.074987 4.481080 3.171427 2.135939 10 H 6.497175 5.043408 4.092026 2.625160 2.140745 11 H 4.348656 2.896272 2.813233 2.120602 1.089342 12 H 4.680348 3.426932 2.164642 1.090775 2.083011 13 H 2.714601 2.085825 1.090620 2.166467 3.430068 14 H 2.205868 1.090562 2.105185 2.779084 2.861933 15 H 1.099049 2.157305 3.244321 4.554331 5.129211 16 H 1.099011 2.156412 3.240752 4.545595 5.117198 17 H 1.095302 2.158056 2.668176 4.135543 5.079446 6 7 8 9 10 6 C 0.000000 7 O 1.429498 0.000000 8 H 1.953719 0.969579 0.000000 9 H 1.104831 2.084902 2.256248 0.000000 10 H 1.102183 2.101184 2.399755 1.776008 0.000000 11 H 2.192227 2.655530 3.506939 2.578281 3.088028 12 H 2.693445 3.765708 4.448337 3.387479 2.342634 13 H 4.669231 5.593092 6.438699 5.272213 4.637363 14 H 4.315976 4.842193 5.749531 4.698679 4.975308 15 H 6.602322 7.327135 8.224702 6.898399 7.074058 16 H 6.601499 7.059138 8.016022 7.137610 7.060874 17 H 6.528347 7.282789 8.204288 7.035226 6.758859 11 12 13 14 15 11 H 0.000000 12 H 3.066817 0.000000 13 H 3.867285 2.385038 0.000000 14 H 2.286055 3.835070 3.058832 0.000000 15 H 4.764314 5.360666 3.487340 2.572619 0.000000 16 H 4.742693 5.355004 3.483335 2.573949 1.759671 17 H 5.033337 4.689531 2.402041 3.107628 1.775918 16 17 16 H 0.000000 17 H 1.775453 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5167572 0.8863725 0.8384015 Standard basis: 6-31G(d) (6D, 7F) 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.4684760612 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.84D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556251/Gau-21092.chk" B after Tr= -0.001446 0.000050 -0.000447 Rot= 1.000000 -0.000004 -0.000063 -0.000112 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) = -309.826628656 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006310 0.000002936 -0.000028927 2 6 0.000071900 0.000301951 0.000001102 3 6 -0.000184970 -0.000612775 0.000019837 4 6 0.000218378 0.000601068 -0.000011744 5 6 -0.000104463 -0.000294775 -0.000002258 6 6 -0.000001995 -0.000002861 0.000024869 7 8 -0.000002819 0.000008788 -0.000004715 8 1 0.000000061 -0.000000651 -0.000000687 9 1 0.000000759 -0.000002262 -0.000003702 10 1 0.000000843 -0.000003260 -0.000004165 11 1 0.000001878 0.000009228 -0.000002406 12 1 -0.000001545 0.000009782 -0.000002123 13 1 -0.000002434 -0.000008718 -0.000001618 14 1 -0.000001006 -0.000009174 -0.000000177 15 1 -0.000001002 0.000000434 0.000006020 16 1 -0.000000593 0.000001229 0.000007333 17 1 0.000000699 -0.000000941 0.000003362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612775 RMS 0.000141110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299126 RMS 0.000051889 Search for a local minimum. Step number 3 out of a maximum of 78 on scan point 51 out of 51 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-06 DEPred=-1.46D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.5499D+00 3.1087D-02 Trust test= 9.93D-01 RLast= 1.04D-02 DXMaxT set to 9.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00225 0.00232 0.00289 0.01181 0.01770 Eigenvalues --- 0.02054 0.02725 0.02864 0.03308 0.06615 Eigenvalues --- 0.06729 0.07107 0.07798 0.11442 0.11549 Eigenvalues --- 0.11751 0.13594 0.14119 0.14369 0.15915 Eigenvalues --- 0.16230 0.16731 0.17071 0.17699 0.19184 Eigenvalues --- 0.19591 0.21148 0.24303 0.31705 0.32323 Eigenvalues --- 0.33547 0.33807 0.33834 0.33997 0.34324 Eigenvalues --- 0.34406 0.34950 0.34979 0.36102 0.36757 Eigenvalues --- 0.38299 0.53762 0.62122 0.628691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.39305518D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01450 -0.01450 Iteration 1 RMS(Cart)= 0.00012599 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83332 0.00001 0.00000 0.00004 0.00004 2.83336 R2 2.07690 -0.00000 -0.00000 -0.00001 -0.00001 2.07689 R3 2.07683 -0.00000 -0.00000 -0.00001 -0.00001 2.07682 R4 2.06982 -0.00000 -0.00000 -0.00001 -0.00001 2.06981 R5 2.53787 -0.00002 0.00000 -0.00004 -0.00004 2.53783 R6 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 R7 2.77321 0.00001 -0.00001 0.00006 0.00006 2.77327 R8 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 R9 2.53661 -0.00002 -0.00000 -0.00003 -0.00003 2.53658 R10 2.06127 0.00000 0.00000 0.00001 0.00001 2.06127 R11 2.82817 0.00001 0.00000 0.00005 0.00005 2.82822 R12 2.05856 -0.00000 -0.00000 -0.00000 -0.00000 2.05856 R13 2.70136 -0.00001 -0.00000 -0.00002 -0.00003 2.70133 R14 2.08783 -0.00000 -0.00000 -0.00001 -0.00001 2.08782 R15 2.08282 -0.00000 -0.00000 -0.00001 -0.00001 2.08282 R16 1.83224 -0.00000 -0.00000 -0.00000 -0.00000 1.83224 A1 1.94285 -0.00001 -0.00000 -0.00005 -0.00005 1.94280 A2 1.94163 -0.00001 -0.00000 -0.00004 -0.00004 1.94159 A3 1.94794 -0.00000 0.00000 -0.00000 -0.00000 1.94793 A4 1.85645 0.00001 0.00000 0.00004 0.00004 1.85649 A5 1.88596 0.00000 -0.00000 0.00003 0.00003 1.88599 A6 1.88529 0.00000 0.00000 0.00003 0.00003 1.88532 A7 2.17603 0.00001 0.00001 0.00005 0.00005 2.17608 A8 2.02287 -0.00001 0.00001 -0.00005 -0.00005 2.02283 A9 2.08428 -0.00000 -0.00001 0.00001 -0.00001 2.08428 A10 2.22413 -0.00000 -0.00002 0.00000 -0.00002 2.22411 A11 2.05268 0.00000 0.00001 -0.00000 0.00001 2.05269 A12 2.00634 0.00000 0.00001 -0.00000 0.00001 2.00635 A13 2.23082 0.00000 -0.00002 0.00004 0.00001 2.23084 A14 2.00343 -0.00001 0.00001 -0.00005 -0.00004 2.00340 A15 2.04891 0.00000 0.00001 0.00001 0.00002 2.04893 A16 2.16279 -0.00000 0.00000 -0.00003 -0.00002 2.16276 A17 2.11275 0.00000 -0.00001 0.00001 -0.00000 2.11275 A18 2.00759 0.00000 0.00001 0.00001 0.00002 2.00762 A19 1.89575 0.00000 -0.00000 -0.00001 -0.00001 1.89574 A20 1.91045 -0.00000 -0.00000 -0.00001 -0.00001 1.91044 A21 1.91980 -0.00000 -0.00000 -0.00003 -0.00004 1.91977 A22 1.92066 0.00000 0.00000 0.00002 0.00002 1.92067 A23 1.94666 0.00000 0.00000 0.00000 0.00000 1.94666 A24 1.87037 0.00000 0.00000 0.00004 0.00004 1.87041 A25 1.87619 0.00000 -0.00000 0.00001 0.00001 1.87620 D1 2.11259 0.00000 -0.00002 -0.00005 -0.00007 2.11252 D2 -1.03002 -0.00000 -0.00002 -0.00014 -0.00016 -1.03018 D3 -2.10339 0.00000 -0.00002 -0.00006 -0.00008 -2.10347 D4 1.03718 -0.00000 -0.00002 -0.00014 -0.00016 1.03701 D5 0.00375 -0.00000 -0.00001 -0.00005 -0.00006 0.00368 D6 -3.13887 -0.00000 -0.00002 -0.00013 -0.00015 -3.13902 D7 3.12902 0.00008 0.00002 0.00016 0.00019 3.12921 D8 -0.00269 -0.00007 -0.00003 0.00020 0.00017 -0.00251 D9 -0.01152 0.00008 0.00003 0.00025 0.00028 -0.01124 D10 3.13996 -0.00007 -0.00002 0.00029 0.00026 3.14023 D11 0.00000 -0.00030 -0.00000 0.00000 -0.00000 0.00000 D12 3.13436 -0.00015 0.00004 -0.00012 -0.00007 3.13429 D13 3.13193 -0.00015 0.00005 -0.00004 0.00001 3.13194 D14 -0.01689 -0.00001 0.00009 -0.00015 -0.00006 -0.01696 D15 3.10305 0.00008 0.00002 0.00008 0.00010 3.10315 D16 -0.02620 0.00008 0.00002 0.00019 0.00021 -0.02599 D17 -0.03114 -0.00007 -0.00003 0.00020 0.00017 -0.03097 D18 3.12278 -0.00007 -0.00002 0.00031 0.00029 3.12307 D19 2.21645 0.00000 -0.00001 -0.00013 -0.00014 2.21631 D20 -1.96928 0.00000 -0.00001 -0.00012 -0.00014 -1.96941 D21 0.08139 0.00000 -0.00001 -0.00010 -0.00012 0.08127 D22 -0.93680 -0.00000 -0.00002 -0.00023 -0.00025 -0.93706 D23 1.16066 -0.00000 -0.00002 -0.00022 -0.00025 1.16041 D24 -3.07186 -0.00000 -0.00002 -0.00021 -0.00023 -3.07209 D25 2.95239 0.00000 0.00000 0.00004 0.00004 2.95243 D26 0.86128 0.00000 0.00000 0.00005 0.00005 0.86133 D27 -1.21212 -0.00000 0.00000 -0.00001 -0.00001 -1.21213 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-9.624329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 -DE/DX = 0.0 ! ! R2 R(1,15) 1.099 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.343 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0906 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4966 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4295 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3171 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2475 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6085 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3665 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0577 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0191 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6773 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.902 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.4206 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.4333 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.6099 -DE/DX = 0.0 ! ! A12 A(4,3,13) 114.9546 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.8168 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.7883 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.3937 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9185 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.0515 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.0266 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6184 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4608 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9966 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0455 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5353 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1646 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4979 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 121.0425 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.016 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.5156 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.4259 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.2147 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.8438 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.2796 -DE/DX = 0.0001 ! ! D8 D(1,2,3,13) -0.1539 -DE/DX = -0.0001 ! ! D9 D(14,2,3,4) -0.6599 -DE/DX = 0.0001 ! ! D10 D(14,2,3,13) 179.9066 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) 0.0001 -DE/DX = -0.0003 ! ! D12 D(2,3,4,12) 179.5858 -DE/DX = -0.0002 ! ! D13 D(13,3,4,5) 179.4464 -DE/DX = -0.0002 ! ! D14 D(13,3,4,12) -0.9679 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 177.7919 -DE/DX = 0.0001 ! ! D16 D(3,4,5,11) -1.5014 -DE/DX = 0.0001 ! ! D17 D(12,4,5,6) -1.7844 -DE/DX = -0.0001 ! ! D18 D(12,4,5,11) 178.9223 -DE/DX = -0.0001 ! ! D19 D(4,5,6,7) 126.9932 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.8312 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.6634 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.675 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.5007 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.0048 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.1594 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.3476 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.4496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -309.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.826630 -0.826614 -0.826696 -0.826805 -0.826844 R1 1.499360 1.499372 1.499449 1.499565 1.499744 R2 1.099039 1.099083 1.099109 1.099079 1.099046 R3 1.099006 1.098947 1.098880 1.098805 1.098739 R4 1.095298 1.095309 1.095315 1.095312 1.095317 R5 1.342961 1.342863 1.342706 1.342457 1.342138 R6 1.090566 1.090561 1.090587 1.090575 1.090564 R7 1.467529 1.467616 1.467390 1.467444 1.467560 R8 1.090618 1.090690 1.090922 1.091137 1.091424 R9 1.342303 1.342197 1.342028 1.341688 1.341362 R10 1.090778 1.090828 1.091019 1.091299 1.091605 R11 1.496623 1.496845 1.497065 1.497431 1.497650 R12 1.089341 1.089294 1.089274 1.089246 1.089228 R13 1.429477 1.429597 1.429635 1.429829 1.429785 R14 1.104826 1.104758 1.104694 1.104559 1.104487 R15 1.102183 1.102145 1.102125 1.102052 1.102045 R16 0.969577 0.969593 0.969596 0.969605 0.969597 A1 111.315105 111.273557 111.240727 111.206335 111.191268 A2 111.241299 111.279409 111.305671 111.318235 111.314263 A3 111.609083 111.614660 111.623815 111.630093 111.641490 A4 106.369539 106.368932 106.370915 106.383747 106.394809 A5 108.060130 108.019482 107.981143 107.960546 107.946576 A6 108.021613 108.060492 108.093848 108.117952 108.128763 A7 124.680098 124.694435 124.736178 124.819046 124.894527 A8 115.898546 115.923119 116.003797 116.132737 116.263279 A9 119.421325 119.381246 119.257117 119.043646 118.838211 A10 127.434559 127.343484 127.062035 126.572872 126.069385 A11 117.607440 117.645321 117.761080 117.995493 118.206962 A12 114.955851 115.009106 115.173363 115.423188 115.700476 A13 127.816099 127.743707 127.447730 127.019279 126.509450 A14 114.786112 114.818199 114.973057 115.213967 115.492544 A15 117.396528 117.437211 117.578056 117.762980 117.985335 A16 123.917240 123.938032 123.992011 124.070542 124.161452 A17 121.048038 120.992095 120.826466 120.651095 120.417511 A18 115.031256 115.062679 115.171151 115.266699 115.410754 A19 108.621798 108.583310 108.555857 108.513011 108.497052 A20 109.458690 109.477950 109.485153 109.499937 109.491589 A21 109.993726 109.999970 110.002714 110.015943 110.017512 A22 110.046416 110.043073 110.049951 110.056268 110.074093 A23 111.534697 111.523102 111.511952 111.489746 111.484151 A24 107.165678 107.195226 107.218037 107.250469 107.261264 A25 107.500206 107.489532 107.484366 107.479792 107.481571 D1 121.028101 120.793130 120.497079 120.407895 120.289536 D2 -59.036583 -59.609377 -60.130332 -60.380318 -60.447625 D3 -120.531541 -120.769507 -121.067372 -121.154722 -121.271628 D4 59.403774 58.827986 58.305217 58.057065 57.991211 D5 0.198103 0.040035 -0.190635 -0.234073 -0.332019 D6 -179.866581 179.637529 179.181954 178.977714 178.930821 D7 179.290916 -179.991237 -179.425683 -179.180959 -179.222819 D8 -0.145576 0.563726 1.293531 1.929376 2.610108 D9 -0.642280 0.424207 1.220663 1.628466 1.531833 D10 179.921227 -179.020830 -178.060123 -177.261200 -176.635239 D11 -0.000011 7.199985 14.400084 21.600050 28.800063 D12 179.576976 -173.153725 -166.004087 -159.127779 -152.529317 D13 179.449218 -173.342483 -166.303135 -159.485476 -152.992519 D14 -0.973796 6.303807 13.292695 19.786695 25.678101 D15 177.793337 178.606491 179.288077 179.719116 179.806194 D16 -1.495185 -0.368808 0.517194 1.021479 1.027468 D17 -1.774103 -1.031777 -0.298576 0.463266 1.165045 D18 178.937375 179.992923 -179.069458 -178.234371 -177.613680 D19 126.973301 126.477445 126.033945 125.607010 125.310495 D20 -112.849146 -113.360880 -113.808330 -114.244698 -114.534138 D21 4.643800 4.183116 3.769315 3.389023 3.108669 D22 -53.699430 -54.492267 -55.132260 -55.631914 -55.855478 D23 66.478122 65.669409 65.025465 64.516377 64.299890 D24 -176.028931 -176.786595 -177.396891 -177.849901 -178.057304 D25 169.106327 169.201182 169.262600 169.175320 169.212358 D26 49.294394 49.391345 49.456704 49.373881 49.420272 D27 -69.504342 -69.434738 -69.395255 -69.508582 -69.483721 6 7 8 9 10 Eigenvalues -- -0.826721 -0.826371 -0.825777 -0.824962 -0.823983 R1 1.499960 1.500251 1.500534 1.500862 1.501128 R2 1.098985 1.098917 1.098820 1.098740 1.098656 R3 1.098679 1.098622 1.098597 1.098556 1.098535 R4 1.095329 1.095336 1.095349 1.095358 1.095370 R5 1.341697 1.341172 1.340522 1.339807 1.339027 R6 1.090575 1.090567 1.090562 1.090536 1.090535 R7 1.468057 1.469071 1.470554 1.472595 1.475074 R8 1.091739 1.092065 1.092443 1.092796 1.093143 R9 1.340916 1.340373 1.339731 1.339021 1.338279 R10 1.091930 1.092275 1.092657 1.093028 1.093382 R11 1.497873 1.498100 1.498312 1.498533 1.498720 R12 1.089231 1.089233 1.089237 1.089237 1.089250 R13 1.429730 1.429585 1.429442 1.429217 1.429038 R14 1.104430 1.104394 1.104355 1.104358 1.104325 R15 1.102038 1.102044 1.102054 1.102069 1.102078 R16 0.969593 0.969584 0.969562 0.969546 0.969521 A1 111.187211 111.190955 111.201458 111.214260 111.222599 A2 111.298001 111.272851 111.242693 111.212722 111.189190 A3 111.649098 111.651788 111.652560 111.645512 111.639593 A4 106.411237 106.429590 106.447580 106.466305 106.483828 A5 107.944085 107.949705 107.966135 107.982807 108.000127 A6 108.128330 108.124382 108.110229 108.100889 108.088747 A7 124.967356 125.019889 125.058815 125.070839 125.078661 A8 116.382692 116.472373 116.526519 116.548002 116.539516 A9 118.647672 118.507104 118.414663 118.380660 118.380021 A10 125.592274 125.205764 124.955033 124.810492 124.767616 A11 118.407875 118.566127 118.666298 118.715942 118.733604 A12 115.946841 116.127383 116.218400 116.252213 116.229108 A13 126.020883 125.624256 125.355921 125.195021 125.124887 A14 115.753726 115.949797 116.069580 116.123757 116.139754 A15 118.191605 118.356142 118.455842 118.510345 118.518515 A16 124.243626 124.304661 124.340305 124.356926 124.356550 A17 120.216250 120.058042 119.963402 119.919796 119.912726 A18 115.532916 115.633367 115.694627 115.722832 115.730686 A19 108.490758 108.492407 108.504131 108.513633 108.527186 A20 109.465409 109.434193 109.394791 109.361184 109.331611 A21 110.023498 110.020198 110.017524 110.008570 109.998596 A22 110.093294 110.116084 110.138237 110.162418 110.179719 A23 111.483926 111.490839 111.497361 111.509267 111.516509 A24 107.268361 107.270691 107.271100 107.266876 107.267175 A25 107.483052 107.488954 107.495061 107.504184 107.512091 D1 120.135858 120.010355 120.039057 119.951664 120.023902 D2 -60.422921 -60.284606 -59.982397 -59.786274 -59.477922 D3 -121.417929 -121.534338 -121.495856 -121.570934 -121.486608 D4 58.023291 58.170701 58.482690 58.691128 59.011569 D5 -0.484931 -0.622034 -0.622086 -0.734774 -0.686348 D6 178.956290 179.083005 179.356460 179.527289 179.811828 D7 -179.532860 179.956426 179.331805 178.711807 178.150134 D8 3.230553 3.756391 4.118049 4.332117 4.353048 D9 1.037548 0.256889 -0.646370 -1.554649 -2.356429 D10 -176.199039 -175.943146 -175.860126 -175.934339 -176.153516 D11 36.000075 43.200068 50.400101 57.600016 64.800112 D12 -146.164189 -139.903192 -133.639120 -127.242115 -120.652183 D13 -146.703006 -140.517029 -134.280867 -127.895557 -121.262801 D14 31.132730 36.379711 41.679911 47.262313 53.284903 D15 179.596411 179.162276 178.561956 177.901481 177.245608 D16 0.617903 -0.084093 -0.947683 -1.845058 -2.681238 D17 1.808084 2.333189 2.688971 2.849198 2.816540 D18 -177.170424 -176.913180 -176.820668 -176.897341 -177.110306 D19 125.114771 125.014137 125.028516 125.146194 125.308937 D20 -114.725841 -114.816281 -114.791263 -114.658402 -114.484014 D21 2.913518 2.805357 2.805837 2.908321 3.059667 D22 -55.863466 -55.709348 -55.442922 -55.097651 -54.761451 D23 64.295923 64.460235 64.737299 65.097753 65.445598 D24 -178.064718 -177.918128 -177.665601 -177.335523 -177.010721 D25 169.365675 169.572673 169.562323 169.802292 169.778580 D26 49.597955 49.828465 49.845816 50.106575 50.100335 D27 -69.327266 -69.118925 -69.120700 -68.878058 -68.900613 11 12 13 14 15 Eigenvalues -- -0.822924 -0.821891 -0.821001 -0.820390 -0.820208 R1 1.501468 1.501566 1.501810 1.501771 1.501740 R2 1.098563 1.098525 1.098439 1.098408 1.098417 R3 1.098530 1.098490 1.098519 1.098569 1.098574 R4 1.095375 1.095404 1.095388 1.095395 1.095373 R5 1.338258 1.337561 1.337018 1.336674 1.336774 R6 1.090533 1.090650 1.090689 1.090828 1.090986 R7 1.477763 1.480864 1.483467 1.485762 1.486469 R8 1.093435 1.093625 1.093605 1.093353 1.092963 R9 1.337527 1.336848 1.336281 1.335971 1.336067 R10 1.093688 1.093847 1.093860 1.093627 1.093260 R11 1.498996 1.498992 1.499210 1.499119 1.499217 R12 1.089279 1.089352 1.089443 1.089535 1.089719 R13 1.428699 1.428745 1.428361 1.428520 1.428200 R14 1.104370 1.104307 1.104380 1.104398 1.104417 R15 1.102105 1.102111 1.102145 1.102143 1.102202 R16 0.969501 0.969483 0.969447 0.969437 0.969404 A1 111.237040 111.235517 111.235932 111.232191 111.190357 A2 111.167618 111.160495 111.160903 111.175239 111.227558 A3 111.622680 111.618274 111.587181 111.574876 111.550388 A4 106.500000 106.512688 106.528804 106.529783 106.535941 A5 108.021631 108.026965 108.053044 108.059376 108.061628 A6 108.077073 108.073105 108.063755 108.058543 108.065541 A7 125.056779 125.065538 125.019454 125.016932 124.994417 A8 116.511107 116.461946 116.408040 116.351586 116.292210 A9 118.428831 118.468008 118.568344 118.628906 118.712692 A10 124.784248 124.801168 124.783769 124.683959 124.545742 A11 118.703601 118.729938 118.686335 118.696568 118.666494 A12 116.228735 116.211884 116.352853 116.546645 116.785965 A13 125.103627 125.077073 125.023722 124.900944 124.758991 A14 116.170353 116.199470 116.376237 116.567833 116.844612 A15 118.486913 118.495846 118.432534 118.452964 118.390483 A16 124.342594 124.318574 124.287780 124.248491 124.222421 A17 119.964553 119.990649 120.101880 120.167122 120.260686 A18 115.692853 115.690763 115.610276 115.583543 115.513065 A19 108.535588 108.541043 108.535275 108.525307 108.508148 A20 109.299438 109.290623 109.267588 109.305663 109.322735 A21 110.001193 109.977232 109.954683 109.947808 109.916673 A22 110.193072 110.199996 110.237360 110.224228 110.243793 A23 111.534263 111.549865 111.576123 111.575829 111.594686 A24 107.255985 107.260104 107.246862 107.240224 107.233404 A25 107.521628 107.523705 107.545948 107.531530 107.546509 D1 119.942379 120.025623 120.190148 120.376818 120.607452 D2 -59.385616 -59.187177 -59.054182 -59.028948 -59.087388 D3 -121.552493 -121.458962 -121.273669 -121.078850 -120.833634 D4 59.119512 59.328238 59.482001 59.515384 59.471526 D5 -0.793692 -0.713173 -0.560846 -0.371213 -0.097762 D6 179.878313 -179.925973 -179.805176 -179.776979 -179.792602 D7 177.771900 177.595985 177.807112 178.474885 179.735478 D8 4.130633 3.653130 2.829883 1.691963 0.240021 D9 -2.911903 -3.205676 -2.963532 -2.131770 -0.576470 D10 -176.553170 -177.148530 -177.940761 -178.914692 179.928073 D11 72.000104 79.200106 86.400086 93.600089 100.800092 D12 -113.726038 -106.386282 -98.396004 -89.678269 -80.101798 D13 -114.216854 -106.719683 -98.516950 -89.554365 -79.695821 D14 60.057004 67.693929 76.686961 87.167276 99.402290 D15 176.680114 176.308107 176.244560 176.628173 177.559564 D16 -3.331606 -3.736912 -3.659381 -3.022403 -1.695886 D17 2.527595 2.011907 1.130954 -0.036739 -1.525723 D18 -177.484125 -178.033112 -178.772988 -179.687315 179.218827 D19 125.567419 125.813033 126.148179 126.496894 126.794563 D20 -114.223321 -113.971247 -113.607855 -113.258523 -112.937309 D21 3.289207 3.527063 3.847615 4.207388 4.512250 D22 -54.421314 -54.143699 -53.943979 -53.838043 -53.918021 D23 65.787946 66.072022 66.299987 66.406540 66.350108 D24 -176.699525 -176.429668 -176.244542 -176.127549 -176.200333 D25 170.014924 170.088673 170.171574 170.191399 170.171773 D26 50.362837 50.439873 50.532191 50.519482 50.477916 D27 -68.644206 -68.586840 -68.519299 -68.514882 -68.572860 16 17 18 19 20 Eigenvalues -- -0.820582 -0.821547 -0.822988 -0.824698 -0.826477 R1 1.501449 1.501161 1.500701 1.500347 1.500108 R2 1.098409 1.098496 1.098522 1.098594 1.098643 R3 1.098705 1.098707 1.098849 1.098874 1.098922 R4 1.095359 1.095316 1.095288 1.095253 1.095212 R5 1.337306 1.338304 1.339400 1.340443 1.341317 R6 1.091208 1.091400 1.091563 1.091600 1.091608 R7 1.485323 1.481619 1.476825 1.471709 1.467157 R8 1.092429 1.092072 1.091832 1.091711 1.091597 R9 1.336603 1.337556 1.338575 1.339578 1.340393 R10 1.092736 1.092398 1.092130 1.092015 1.091899 R11 1.498885 1.498780 1.498313 1.498044 1.497771 R12 1.089852 1.090047 1.090112 1.090137 1.090131 R13 1.428664 1.428415 1.428993 1.428962 1.429021 R14 1.104454 1.104494 1.104526 1.104588 1.104644 R15 1.102181 1.102257 1.102192 1.102220 1.102219 R16 0.969415 0.969405 0.969450 0.969464 0.969483 A1 111.182672 111.128378 111.136518 111.120393 111.132637 A2 111.260072 111.327957 111.342837 111.364849 111.367765 A3 111.548602 111.541188 111.558554 111.563269 111.568761 A4 106.520192 106.513367 106.489992 106.480610 106.467641 A5 108.063183 108.044171 108.036192 108.023119 108.016257 A6 108.055261 108.074546 108.062596 108.073541 108.071282 A7 125.005254 125.009061 125.040703 125.057202 125.082369 A8 116.244444 116.213357 116.197040 116.202854 116.207669 A9 118.750213 118.775978 118.758662 118.735312 118.705622 A10 124.354223 124.242148 124.144543 124.102521 124.112182 A11 118.618749 118.541454 118.489088 118.509623 118.595599 A12 116.973501 116.974174 116.913720 116.814157 116.710678 A13 124.629253 124.575279 124.572202 124.562354 124.580194 A14 116.954676 116.952805 116.779691 116.647179 116.523864 A15 118.384970 118.294208 118.291057 118.322276 118.417915 A16 124.180875 124.175577 124.178713 124.214183 124.259611 A17 120.319675 120.352961 120.338653 120.300669 120.257938 A18 115.489043 115.452498 115.456500 115.456593 115.454656 A19 108.489350 108.483206 108.479766 108.489845 108.500630 A20 109.404605 109.438350 109.502277 109.510754 109.513340 A21 109.922639 109.903830 109.933222 109.938856 109.952361 A22 110.205472 110.200415 110.141131 110.133709 110.112178 A23 111.574735 111.585737 111.558934 111.554113 111.556346 A24 107.225473 107.211464 107.209795 107.197893 107.190111 A25 107.514356 107.525640 107.495031 107.498674 107.500733 D1 120.860370 121.033475 121.074104 121.062548 121.052360 D2 -59.249978 -59.434696 -59.627009 -59.733481 -59.718380 D3 -120.584289 -120.410977 -120.384674 -120.404220 -120.420776 D4 59.305363 59.120852 58.914213 58.799751 58.808484 D5 0.159696 0.399479 0.432810 0.445780 0.432158 D6 -179.950653 179.931308 179.731697 179.649751 179.661419 D7 -178.587617 -176.789558 -175.407194 -174.625432 -174.404354 D8 -1.334023 -2.625343 -3.379568 -3.602883 -3.451308 D9 1.525273 3.689642 5.310416 6.189106 6.384049 D10 178.778867 177.853856 177.338042 177.211655 177.337096 D11 108.000093 115.200027 122.400030 129.600060 136.800071 D12 -69.932351 -59.857761 -50.600754 -42.391957 -35.115497 D13 -69.294795 -59.047890 -49.742597 -41.561790 -34.308869 D14 112.772761 125.894321 137.256619 146.446192 153.775564 D15 178.989011 -179.428890 -178.147435 -177.362082 -177.158217 D16 0.216798 2.228937 3.798597 4.672120 4.848887 D17 -3.105799 -4.432182 -5.244074 -5.493627 -5.383778 D18 178.121987 177.225645 176.701958 176.540575 176.623326 D19 127.098781 127.212319 127.301032 127.254331 127.275615 D20 -112.642440 -112.518746 -112.466239 -112.510836 -112.507667 D21 4.849377 4.965010 5.070640 5.019922 5.023116 D22 -54.075346 -54.372024 -54.559066 -54.690797 -54.644407 D23 66.183434 65.896911 65.673663 65.544035 65.572310 D24 -176.324749 -176.619332 -176.789458 -176.925206 -176.896906 D25 170.017676 169.838651 169.686039 169.588381 169.458954 D26 50.258258 50.044830 49.851622 49.741846 49.615468 D27 -68.744630 -68.944251 -69.079413 -69.166387 -69.270395 21 22 23 24 25 Eigenvalues -- -0.828168 -0.829663 -0.830889 -0.831798 -0.832361 R1 1.499798 1.499514 1.499271 1.499156 1.499092 R2 1.098710 1.098759 1.098809 1.098859 1.098892 R3 1.098926 1.098947 1.098992 1.098966 1.098954 R4 1.095194 1.095187 1.095195 1.095188 1.095189 R5 1.342031 1.342601 1.343040 1.343316 1.343472 R6 1.091600 1.091585 1.091567 1.091552 1.091545 R7 1.463194 1.460059 1.457561 1.455923 1.454942 R8 1.091482 1.091394 1.091305 1.091254 1.091214 R9 1.341145 1.341693 1.342174 1.342459 1.342632 R10 1.091833 1.091733 1.091654 1.091595 1.091558 R11 1.497437 1.497155 1.496862 1.496679 1.496531 R12 1.090138 1.090101 1.090068 1.090046 1.090031 R13 1.428989 1.429051 1.429308 1.429237 1.429183 R14 1.104685 1.104726 1.104742 1.104781 1.104811 R15 1.102246 1.102271 1.102203 1.102239 1.102259 R16 0.969495 0.969509 0.969536 0.969547 0.969556 A1 111.140066 111.162600 111.192038 111.213563 111.237138 A2 111.370733 111.359501 111.349531 111.334305 111.317731 A3 111.577985 111.585693 111.602108 111.602020 111.605600 A4 106.455642 106.444772 106.427812 106.423059 106.418013 A5 108.005388 108.002079 107.998396 107.998320 108.000473 A6 108.073048 108.066884 108.049101 108.047340 108.038946 A7 125.115618 125.149412 125.182812 125.201483 125.217604 A8 116.230086 116.239203 116.246835 116.252304 116.255056 A9 118.650763 118.608979 118.568947 118.545658 118.527246 A10 124.132273 124.168060 124.204930 124.249795 124.283067 A11 118.698927 118.834573 118.951888 119.046122 119.106868 A12 116.671113 116.626362 116.610536 116.589948 116.577420 A13 124.596963 124.621412 124.635994 124.651832 124.661474 A14 116.463241 116.413508 116.388719 116.378382 116.374584 A15 118.526234 118.660280 118.785950 118.881426 118.941876 A16 124.309380 124.353163 124.393647 124.426925 124.449538 A17 120.206578 120.161363 120.125684 120.094149 120.074538 A18 115.460174 115.465755 115.464778 115.467378 115.468029 A19 108.518084 108.537620 108.554949 108.573754 108.594385 A20 109.516759 109.508936 109.496797 109.483728 109.468799 A21 109.959433 109.970338 109.985398 109.987028 109.985568 A22 110.109429 110.100596 110.085303 110.085791 110.089506 A23 111.548650 111.547103 111.533621 111.540774 111.543451 A24 107.172386 107.159517 107.167547 107.151648 107.140091 A25 107.499535 107.502281 107.483829 107.491572 107.496915 D1 121.010198 120.988215 120.859986 120.759212 120.703720 D2 -59.685581 -59.586260 -59.579484 -59.517069 -59.410295 D3 -120.471210 -120.499417 -120.636183 -120.738778 -120.796005 D4 58.833011 58.926109 58.924347 58.984942 59.089979 D5 0.392428 0.353872 0.198797 0.083318 0.006333 D6 179.696649 179.779397 179.759326 179.807037 179.892317 D7 -174.727296 -175.350331 -176.251461 -177.299876 -178.483857 D8 -3.103532 -2.590433 -1.989959 -1.322722 -0.636559 D9 5.983919 5.236609 4.197344 2.982198 1.632526 D10 177.607683 177.996506 178.458846 178.959351 179.479824 D11 144.000035 151.200019 158.400072 165.599975 172.799964 D12 -28.485190 -22.352709 -16.521267 -10.931780 -5.467229 D13 -27.778932 -21.705867 -15.984068 -10.467311 -5.096982 D14 159.735843 164.741405 169.094593 173.000934 176.635825 D15 -177.334739 -177.892320 -178.697187 -179.642210 179.299551 D16 4.525167 3.798271 2.820531 1.651671 0.369428 D17 -4.992528 -4.473370 -3.888423 -3.190797 -2.474451 D18 176.867378 177.217220 177.629295 178.103083 178.595426 D19 127.278214 127.303595 127.358858 127.350811 127.311512 D20 -112.495818 -112.474001 -112.434064 -112.437911 -112.469092 D21 5.019609 5.027549 5.078902 5.048916 4.993962 D22 -54.502013 -54.315392 -54.095097 -53.889135 -53.713980 D23 65.723955 65.907012 66.111982 66.322143 66.505417 D24 -176.760618 -176.591437 -176.375053 -176.191031 -176.031529 D25 169.442719 169.388016 169.497867 169.564494 169.573597 D26 49.585977 49.534089 49.657237 49.727976 49.740410 D27 -69.271056 -69.300126 -69.168475 -69.082746 -69.060003 26 27 28 29 30 Eigenvalues -- -0.832562 -0.832395 -0.831865 -0.830987 -0.829788 R1 1.499021 1.499078 1.499227 1.499413 1.499606 R2 1.098911 1.098936 1.098939 1.098932 1.098933 R3 1.098970 1.098943 1.098907 1.098858 1.098822 R4 1.095186 1.095191 1.095189 1.095198 1.095196 R5 1.343603 1.343545 1.343296 1.342979 1.342568 R6 1.091549 1.091562 1.091573 1.091608 1.091648 R7 1.454411 1.454722 1.455861 1.457562 1.459908 R8 1.091239 1.091254 1.091305 1.091401 1.091489 R9 1.342838 1.342803 1.342559 1.342248 1.341886 R10 1.091587 1.091603 1.091653 1.091736 1.091837 R11 1.496427 1.496332 1.496386 1.496547 1.496553 R12 1.090057 1.090058 1.090069 1.090094 1.090140 R13 1.429446 1.429500 1.429395 1.429088 1.429392 R14 1.104728 1.104718 1.104707 1.104714 1.104604 R15 1.102177 1.102171 1.102175 1.102212 1.102142 R16 0.969578 0.969590 0.969594 0.969591 0.969608 A1 111.259478 111.280869 111.301578 111.323249 111.336264 A2 111.296888 111.279842 111.259468 111.238880 111.220125 A3 111.609339 111.610031 111.601660 111.591798 111.582210 A4 106.416479 106.413893 106.419217 106.427800 106.435774 A5 108.009159 108.013789 108.021957 108.025603 108.036346 A6 108.026187 108.018781 108.014043 108.011424 108.009196 A7 125.218035 125.217921 125.202194 125.183240 125.153479 A8 116.247105 116.245172 116.244267 116.241743 116.225074 A9 118.534850 118.536587 118.552526 118.572894 118.617865 A10 124.310264 124.318964 124.304751 124.305841 124.282963 A11 119.136818 119.116570 119.070162 118.991182 118.872922 A12 116.552602 116.542723 116.532697 116.498677 116.507581 A13 124.652468 124.645478 124.607329 124.560759 124.543799 A14 116.372334 116.375494 116.390775 116.418106 116.425488 A15 118.975175 118.953085 118.906182 118.819354 118.706325 A16 124.466903 124.470030 124.464910 124.456001 124.426620 A17 120.068809 120.068119 120.076238 120.103911 120.122574 A18 115.459262 115.459230 115.457771 115.439897 115.450796 A19 108.609422 108.626629 108.641292 108.652653 108.665549 A20 109.446353 109.437120 109.416199 109.382341 109.378406 A21 109.994532 109.991895 109.980467 109.966740 109.965537 A22 110.075390 110.077560 110.090231 110.115269 110.102117 A23 111.532546 111.526781 111.531439 111.546739 111.528687 A24 107.162851 107.160541 107.159957 107.154489 107.177845 A25 107.483812 107.484430 107.494523 107.513665 107.500722 D1 120.703467 120.640604 120.581378 120.487539 120.450568 D2 -59.259210 -59.150037 -59.045791 -58.972504 -58.848493 D3 -120.797191 -120.860457 -120.912776 -120.995132 -121.025856 D4 59.240132 59.348901 59.460054 59.544825 59.675083 D5 -0.023032 -0.107094 -0.185332 -0.292046 -0.345150 D6 -179.985709 -179.897736 -179.812501 -179.752089 -179.644211 D7 -179.715817 179.023808 177.837054 176.733508 175.832272 D8 0.072553 0.781386 1.458987 2.118019 2.737512 D9 0.246080 -1.189934 -2.543646 -3.817964 -4.884024 D10 -179.965550 -179.432356 -178.921712 -178.433453 -177.978784 D11 -179.999892 -172.799881 -165.599933 -158.399931 -151.199934 D12 -0.055028 5.321521 10.791586 16.359777 22.153178 D13 0.206754 5.483752 10.861856 16.337744 22.043543 D14 -179.848382 -176.394847 -172.746626 -168.902548 -164.603344 D15 178.198898 177.075076 176.017048 175.047434 174.257370 D16 -0.947376 -2.308499 -3.586985 -4.786026 -5.781445 D17 -1.744636 -1.001469 -0.290386 0.404257 1.044505 D18 179.109089 179.614956 -179.894419 -179.429203 -178.994309 D19 127.265995 127.163403 127.006627 126.804262 126.621619 D20 -112.536042 -112.631089 -112.776051 -112.961273 -113.154466 D21 4.946614 4.841730 4.676946 4.456993 4.289123 D22 -53.552302 -53.427446 -53.372875 -53.355284 -53.341200 D23 66.645662 66.778062 66.844447 66.879181 66.882715 D24 -175.871683 -175.749119 -175.702556 -175.702554 -175.673696 D25 169.491362 169.468373 169.470865 169.506708 169.415542 D26 49.684778 49.661196 49.672648 49.727881 49.641463 D27 -69.127932 -69.146388 -69.145416 -69.109396 -69.204933 31 32 33 34 35 Eigenvalues -- -0.828312 -0.826630 -0.824847 -0.823118 -0.821645 R1 1.499822 1.500237 1.500445 1.501003 1.501245 R2 1.098908 1.098882 1.098830 1.098783 1.098717 R3 1.098799 1.098702 1.098717 1.098572 1.098596 R4 1.095203 1.095210 1.095225 1.095247 1.095276 R5 1.342005 1.341288 1.340403 1.339387 1.338255 R6 1.091699 1.091712 1.091765 1.091689 1.091630 R7 1.463005 1.466957 1.471479 1.476603 1.481561 R8 1.091621 1.091712 1.091819 1.091951 1.092079 R9 1.341344 1.340635 1.339799 1.338752 1.337658 R10 1.091922 1.092030 1.092118 1.092218 1.092383 R11 1.496794 1.497025 1.497349 1.497789 1.498283 R12 1.090161 1.090183 1.090201 1.090136 1.090059 R13 1.429157 1.429253 1.429024 1.429033 1.428810 R14 1.104624 1.104488 1.104500 1.104374 1.104334 R15 1.102143 1.102113 1.102111 1.102090 1.102106 R16 0.969604 0.969602 0.969582 0.969569 0.969524 A1 111.352707 111.359976 111.366284 111.350698 111.327313 A2 111.195523 111.185878 111.165714 111.176793 111.179926 A3 111.577730 111.548023 111.551977 111.510654 111.532093 A4 106.444523 106.464767 106.469152 106.501877 106.502120 A5 108.043803 108.046251 108.058191 108.049716 108.055665 A6 108.006519 108.018652 108.012692 108.038254 108.030333 A7 125.132355 125.077802 125.070301 125.004395 125.021092 A8 116.212104 116.200269 116.176715 116.182896 116.155902 A9 118.650430 118.715226 118.745959 118.806428 118.819495 A10 124.265684 124.277182 124.290383 124.356669 124.452897 A11 118.768045 118.634997 118.563482 118.521951 118.564128 A12 116.499427 116.536296 116.586438 116.674688 116.737516 A13 124.485882 124.469905 124.430064 124.439698 124.462263 A14 116.482222 116.555333 116.686074 116.830777 116.987873 A15 118.593468 118.460129 118.377188 118.329262 118.340894 A16 124.402663 124.367069 124.332563 124.298271 124.266198 A17 120.161802 120.198756 120.239752 120.274172 120.295416 A18 115.435195 115.433192 115.426481 115.426632 115.438308 A19 108.673852 108.666413 108.669068 108.626688 108.596753 A20 109.349555 109.340110 109.309296 109.317613 109.304302 A21 109.954548 109.940846 109.932024 109.921963 109.913424 A22 110.126319 110.131098 110.153908 110.171192 110.198419 A23 111.535502 111.534165 111.541046 111.544602 111.553347 A24 107.177344 107.204501 107.210856 107.235334 107.251372 A25 107.515454 107.516930 107.523324 107.532085 107.535289 D1 120.322532 120.267908 120.196105 120.139181 120.178309 D2 -58.840522 -58.774324 -58.823634 -58.934569 -59.129128 D3 -121.148271 -121.179015 -121.254411 -121.273117 -121.246921 D4 59.688676 59.778753 59.725851 59.653134 59.445642 D5 -0.491025 -0.533293 -0.627460 -0.634232 -0.601311 D6 -179.654079 -179.575525 -179.647198 -179.707982 -179.908748 D7 175.136299 174.824793 174.909563 175.638932 176.950543 D8 3.264235 3.652430 3.798016 3.578392 2.839378 D9 -5.719345 -6.155078 -6.093818 -5.309664 -3.758980 D10 -177.591409 -177.327442 -177.205366 -177.370204 -177.870145 D11 -143.999890 -136.799930 -129.599891 -122.399924 -115.199890 D12 28.269860 34.818119 42.077100 50.195167 59.444864 D13 28.040047 34.541089 41.671664 49.794154 59.009165 D14 -159.690203 -153.840862 -146.651346 -137.610754 -126.346081 D15 173.689516 173.461027 173.655961 174.395058 175.714781 D16 -6.532561 -6.916504 -6.762142 -5.971391 -4.391804 D17 1.570687 1.990449 2.108963 1.902411 1.136936 D18 -178.651390 -178.387082 -178.309140 -178.464038 -178.969650 D19 126.381455 126.149484 125.928447 125.774094 125.744129 D20 -113.377381 -113.613656 -113.823716 -113.977649 -114.000469 D21 4.042110 3.825206 3.599508 3.474312 3.458107 D22 -53.405927 -53.489206 -53.671603 -53.875489 -54.153961 D23 66.835238 66.747654 66.576234 66.372767 66.101441 D24 -175.745272 -175.813484 -176.000542 -176.175272 -176.439983 D25 169.446268 169.411920 169.468320 169.514450 169.622166 D26 49.687838 49.666747 49.745508 49.797220 49.923351 D27 -69.178050 -69.235336 -69.183806 -69.176273 -69.093632 36 37 38 39 40 Eigenvalues -- -0.820642 -0.820242 -0.820418 -0.821043 -0.821962 R1 1.501740 1.501867 1.501923 1.501845 1.501667 R2 1.098653 1.098604 1.098551 1.098560 1.098543 R3 1.098455 1.098459 1.098442 1.098467 1.098516 R4 1.095293 1.095307 1.095301 1.095313 1.095307 R5 1.337314 1.336744 1.336732 1.336981 1.337598 R6 1.091435 1.091257 1.091059 1.090945 1.090836 R7 1.485204 1.486394 1.485540 1.483142 1.480244 R8 1.092438 1.092863 1.093238 1.093452 1.093444 R9 1.336631 1.336033 1.335918 1.336199 1.336783 R10 1.092707 1.093143 1.093492 1.093698 1.093671 R11 1.498786 1.499163 1.499282 1.499335 1.499136 R12 1.089884 1.089717 1.089570 1.089456 1.089385 R13 1.428770 1.428577 1.428557 1.428458 1.428473 R14 1.104242 1.104214 1.104200 1.104241 1.104298 R15 1.102109 1.102147 1.102174 1.102206 1.102224 R16 0.969492 0.969451 0.969428 0.969411 0.969408 A1 111.281536 111.237808 111.210217 111.180600 111.181429 A2 111.211699 111.229444 111.249206 111.253375 111.249008 A3 111.502997 111.527324 111.523629 111.565621 111.581152 A4 106.532627 106.535325 106.542041 106.537567 106.528922 A5 108.046945 108.050149 108.058732 108.056129 108.068103 A6 108.055130 108.050475 108.047498 108.036136 108.019696 A7 124.984646 125.007938 125.008403 125.052262 125.074669 A8 116.202905 116.229073 116.311619 116.325687 116.384477 A9 118.811735 118.762880 118.678457 118.618843 118.537001 A10 124.606021 124.782833 124.922198 125.026498 125.046114 A11 118.638085 118.694901 118.705167 118.693213 118.692780 A12 116.701400 116.520026 116.296022 116.095987 116.000125 A13 124.553261 124.722109 124.878582 125.010911 125.067307 A14 116.997313 116.831154 116.588272 116.363177 116.222474 A15 118.405493 118.443561 118.462709 118.462110 118.484152 A16 124.250606 124.239677 124.251359 124.244789 124.267515 A17 120.279889 120.240730 120.174776 120.114402 120.046752 A18 115.468835 115.515098 115.563921 115.626149 115.668615 A19 108.520526 108.471819 108.428968 108.413893 108.414822 A20 109.337809 109.351917 109.374434 109.395682 109.406601 A21 109.919020 109.926543 109.946543 109.948417 109.958969 A22 110.219681 110.239473 110.245404 110.248479 110.240793 A23 111.560060 111.571827 111.573254 111.580835 111.583644 A24 107.263032 107.259837 107.254397 107.236461 107.219201 A25 107.540367 107.544308 107.541453 107.543229 107.541442 D1 120.353497 120.622962 120.902362 121.151734 121.346889 D2 -59.334321 -59.498857 -59.554000 -59.511375 -59.380386 D3 -121.042506 -120.786644 -120.503930 -120.276829 -120.094841 D4 59.269676 59.091537 59.039708 59.060062 59.177884 D5 -0.363346 -0.084517 0.205492 0.449821 0.618485 D6 179.948836 179.793664 179.749130 179.786712 179.891210 D7 178.721170 -179.568821 -178.345618 -177.697668 -177.554964 D8 1.500057 -0.133504 -1.653751 -2.835796 -3.672313 D9 -1.598504 0.555835 2.120664 2.979387 3.186653 D10 -178.819617 179.991151 178.812530 177.841260 177.069303 D11 -107.999935 -100.799962 -93.599889 -86.400068 -79.199965 D12 69.543628 79.860654 89.510040 98.341385 106.367956 D13 69.270039 79.753621 89.636528 98.618428 106.769923 D14 -113.186398 -99.585764 -87.253543 -76.640119 -67.662156 D15 177.345862 178.896541 179.904788 -179.608727 -179.608069 D16 -2.342605 -0.296600 1.104220 1.846682 1.964040 D17 -0.165775 -1.773882 -3.258676 -4.441353 -5.291252 D18 -179.854242 179.032977 177.940756 177.014056 176.280857 D19 125.905101 126.263253 126.668009 127.026908 127.388866 D20 -113.839668 -113.478437 -113.078943 -112.712827 -112.353187 D21 3.656114 4.026209 4.444131 4.802152 5.153485 D22 -54.392889 -54.509133 -54.481413 -54.369393 -54.120964 D23 65.862342 65.749177 65.771635 65.890871 66.136983 D24 -176.641876 -176.746178 -176.705291 -176.594149 -176.356344 D25 169.732339 169.870306 169.947144 170.066768 170.114772 D26 50.026825 50.165746 50.237928 50.339066 50.377741 D27 -69.022998 -68.900625 -68.826444 -68.709731 -68.646195 41 42 43 44 45 Eigenvalues -- -0.823037 -0.824145 -0.825181 -0.826054 -0.826699 R1 1.501404 1.501144 1.500834 1.500605 1.500295 R2 1.098541 1.098564 1.098607 1.098622 1.098654 R3 1.098595 1.098659 1.098742 1.098779 1.098862 R4 1.095285 1.095284 1.095275 1.095268 1.095260 R5 1.338364 1.339148 1.339958 1.340694 1.341369 R6 1.090758 1.090718 1.090685 1.090693 1.090676 R7 1.477183 1.474277 1.471694 1.469470 1.467879 R8 1.093261 1.093004 1.092657 1.092382 1.092035 R9 1.337507 1.338310 1.339128 1.339926 1.340653 R10 1.093488 1.093233 1.092895 1.092557 1.092225 R11 1.498819 1.498453 1.498036 1.497661 1.497241 R12 1.089376 1.089374 1.089409 1.089397 1.089435 R13 1.428502 1.428534 1.428569 1.428651 1.428697 R14 1.104380 1.104481 1.104583 1.104651 1.104738 R15 1.102250 1.102272 1.102288 1.102283 1.102286 R16 0.969410 0.969418 0.969430 0.969447 0.969463 A1 111.199336 111.218551 111.249162 111.268604 111.304860 A2 111.240566 111.229522 111.217141 111.189974 111.167582 A3 111.590071 111.605673 111.616947 111.625253 111.629076 A4 106.514725 106.498877 106.479734 106.473583 106.456469 A5 108.084926 108.093950 108.103330 108.118821 108.135615 A6 107.997272 107.978413 107.956456 107.946121 107.927277 A7 125.091476 125.103636 125.104145 125.100766 125.069244 A8 116.447964 116.484920 116.498776 116.478630 116.438482 A9 118.457077 118.409057 118.396018 118.420418 118.492194 A10 125.003089 124.959232 124.971644 125.087497 125.305694 A11 118.701108 118.713249 118.704039 118.679238 118.584033 A12 116.009944 116.061894 116.110539 116.080734 116.023043 A13 125.059833 125.045932 125.076679 125.209064 125.446849 A14 116.189281 116.199803 116.214172 116.145026 116.056759 A15 118.507812 118.532643 118.533162 118.522504 118.427380 A16 124.293606 124.305228 124.311726 124.289125 124.263797 A17 119.987533 119.949536 119.940951 119.971704 120.057529 A18 115.701570 115.729853 115.735230 115.730757 115.673939 A19 108.433517 108.464612 108.501770 108.541837 108.584225 A20 109.408622 109.410446 109.407075 109.407929 109.397088 A21 109.974762 109.981579 109.988405 109.982547 109.984310 A22 110.231049 110.214341 110.198423 110.177900 110.158686 A23 111.579626 111.581906 111.580155 111.582677 111.583310 A24 107.196213 107.170209 107.146322 107.128210 107.112109 A25 107.537753 107.533936 107.530804 107.530170 107.527360 D1 121.491550 121.594614 121.662653 121.705476 121.735063 D2 -59.200489 -58.978715 -58.719523 -58.454499 -58.159529 D3 -119.961820 -119.873318 -119.817417 -119.787381 -119.770273 D4 59.346142 59.553353 59.800407 60.052643 60.335135 D5 0.723185 0.790706 0.817779 0.821575 0.801831 D6 -179.968853 -179.782623 -179.564398 -179.338401 -179.092762 D7 -177.806785 -178.304909 -178.974844 -179.698132 179.510043 D8 -4.207318 -4.472145 -4.506666 -4.374242 -4.030268 D9 2.897978 2.278509 1.413963 0.464685 -0.597347 D10 176.497446 176.111273 175.882141 175.788575 175.862342 D11 -72.000021 -64.800021 -57.600073 -50.400121 -43.200154 D12 113.771749 120.710390 127.311708 133.715438 139.882373 D13 114.246195 121.220541 127.803012 134.167178 140.259288 D14 -59.982034 -53.269048 -47.285206 -41.717263 -36.658185 D15 -179.957408 179.488230 178.812587 178.110716 177.385687 D16 1.622133 0.977687 0.133150 -0.787656 -1.787516 D17 -5.851701 -6.139939 -6.203495 -6.094242 -5.763288 D18 175.727840 175.349518 175.117069 175.007385 175.063510 D19 127.706692 127.942384 128.135240 128.290135 128.388513 D20 -112.034737 -111.799517 -111.605590 -111.450949 -111.356779 D21 5.454467 5.663175 5.830088 5.959805 6.029035 D22 -53.811602 -53.490209 -53.135076 -52.769210 -52.405485 D23 66.446969 66.767890 67.124095 67.489706 67.849223 D24 -176.063827 -175.769418 -175.440228 -175.099541 -174.764964 D25 170.148285 170.173408 170.169930 170.143660 170.060673 D26 50.403083 50.416796 50.404055 50.364328 50.279971 D27 -68.583102 -68.527346 -68.498656 -68.503909 -68.555976 46 47 48 49 50 Eigenvalues -- -0.827084 -0.827217 -0.827149 -0.826963 -0.826760 R1 1.500017 1.499753 1.499575 1.499435 1.499380 R2 1.098716 1.098780 1.098845 1.098920 1.098979 R3 1.098946 1.099009 1.099040 1.099059 1.099039 R4 1.095255 1.095264 1.095269 1.095278 1.095287 R5 1.341937 1.342354 1.342660 1.342873 1.342964 R6 1.090654 1.090633 1.090615 1.090591 1.090578 R7 1.466967 1.466522 1.466508 1.466803 1.467219 R8 1.091653 1.091370 1.091099 1.090859 1.090690 R9 1.341239 1.341683 1.342014 1.342232 1.342321 R10 1.091853 1.091563 1.091293 1.091043 1.090859 R11 1.496853 1.496549 1.496393 1.496336 1.496448 R12 1.089469 1.089477 1.089462 1.089434 1.089389 R13 1.428780 1.428889 1.428993 1.429149 1.429295 R14 1.104841 1.104899 1.104927 1.104929 1.104892 R15 1.102293 1.102290 1.102276 1.102255 1.102217 R16 0.969482 0.969502 0.969521 0.969542 0.969560 A1 111.340745 111.366639 111.374378 111.371231 111.347622 A2 111.159303 111.154950 111.158787 111.178724 111.204784 A3 111.628031 111.626070 111.621539 111.614414 111.609120 A4 106.432981 106.412776 106.397865 106.382687 106.376026 A5 108.142977 108.145351 108.140100 108.122509 108.097115 A6 107.914916 107.911738 107.924373 107.947013 107.982276 A7 125.008332 124.933714 124.855651 124.772228 124.713022 A8 116.363954 116.264098 116.144462 116.029991 115.937222 A9 118.626925 118.800366 118.997510 119.195962 119.349203 A10 125.616082 126.050326 126.520403 126.964274 127.292446 A11 118.426298 118.237080 118.029164 117.826959 117.675495 A12 115.919237 115.701571 115.449434 115.208423 115.030278 A13 125.786646 126.253699 126.771441 127.262411 127.639823 A14 115.920847 115.673896 115.383376 115.107013 114.889301 A15 118.262310 118.064027 117.844589 117.630207 117.469504 A16 124.216798 124.152717 124.072448 123.998331 123.939804 A17 120.203598 120.392145 120.607292 120.816820 120.980694 A18 115.577355 115.454275 115.319842 115.184358 115.078204 A19 108.620153 108.648481 108.668038 108.669398 108.651559 A20 109.396363 109.396336 109.399215 109.412610 109.432465 A21 109.986362 109.987873 109.984214 109.986429 109.987232 A22 110.139266 110.117014 110.095014 110.073852 110.058118 A23 111.580943 111.577804 111.574068 111.565043 111.552890 A24 107.095696 107.090559 107.097124 107.110791 107.137036 A25 107.526428 107.523355 107.519275 107.513218 107.506942 D1 121.750912 121.702727 121.586993 121.435434 121.254327 D2 -57.920153 -57.798547 -57.844325 -58.068089 -58.472315 D3 -119.765937 -119.825463 -119.952372 -120.111997 -120.299822 D4 60.562998 60.673263 60.616310 60.384480 59.973536 D5 0.783991 0.716077 0.604817 0.482917 0.354412 D6 -178.887073 -178.785197 -178.826500 -179.020606 -179.372229 D7 178.831812 178.340853 178.128228 178.221392 178.637718 D8 -3.520463 -2.923188 -2.253539 -1.554027 -0.849859 D9 -1.503956 -2.169518 -2.455439 -2.289650 -1.644304 D10 176.143769 176.566441 177.162795 177.934931 178.868120 D11 -36.000056 -28.799953 -21.599919 -14.399920 -7.199882 D12 146.043793 152.279694 158.688493 165.371796 172.359508 D13 146.299934 152.435932 158.773283 165.380563 172.299284 D14 -31.656218 -26.484420 -20.938306 -14.847721 -8.141326 D15 176.828451 176.447062 176.304031 176.493921 177.014063 D16 -2.601262 -3.199283 -3.449616 -3.238747 -2.550689 D17 -5.258599 -4.655654 -3.990657 -3.272755 -2.535462 D18 175.311687 175.698002 176.255696 176.994577 177.899786 D19 128.388300 128.302294 128.131331 127.844072 127.459405 D20 -111.359334 -111.455301 -111.639487 -111.943677 -112.346435 D21 6.007321 5.905984 5.729334 5.450967 5.092326 D22 -52.158112 -52.035559 -52.103234 -52.409631 -52.952590 D23 68.094253 68.206846 68.125949 67.802620 67.241571 D24 -174.539091 -174.431869 -174.505230 -174.802737 -175.319668 D25 169.945902 169.796961 169.626193 169.439032 169.280865 D26 50.155584 50.002560 49.829415 49.637726 49.475686 D27 -68.645660 -68.775748 -68.940371 -69.129606 -69.306452 51 Eigenvalues -- -0.826629 R1 1.499328 R2 1.099049 R3 1.099011 R4 1.095302 R5 1.342983 R6 1.090562 R7 1.467521 R8 1.090620 R9 1.342317 R10 1.090775 R11 1.496603 R12 1.089342 R13 1.429498 R14 1.104831 R15 1.102183 R16 0.969579 A1 111.317071 A2 111.247470 A3 111.608522 A4 106.366531 A5 108.057656 A6 108.019074 A7 124.677347 A8 115.902031 A9 119.420597 A10 127.433299 A11 117.609887 A12 114.954640 A13 127.816842 A14 114.788283 A15 117.393665 A16 123.918501 A17 121.051491 A18 115.026588 A19 108.618399 A20 109.460802 A21 109.996560 A22 110.045493 A23 111.535299 A24 107.164580 A25 107.497933 D1 121.042525 D2 -59.016029 D3 -120.515575 D4 59.425871 D5 0.214712 D6 -179.843842 D7 179.279619 D8 -0.153856 D9 -0.659911 D10 179.906614 D11 0.000121 D12 179.585760 D13 179.446418 D14 -0.967943 D15 177.791893 D16 -1.501404 D17 -1.784413 D18 178.922289 D19 126.993204 D20 -112.831165 D21 4.663366 D22 -53.674963 D23 66.500668 D24 -176.004801 D25 169.159429 D26 49.347556 D27 -69.449589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562467 -0.245497 -0.011326 2 6 0 0.578760 -0.139091 1.484133 3 6 0 -0.465801 0.248434 2.234013 4 6 0 -0.521612 0.359837 3.696234 5 6 0 0.454888 0.098597 4.579419 6 6 0 0.316738 0.288200 6.057522 7 8 0 0.680495 -0.930598 6.709961 8 1 0 0.753502 -0.743011 7.658415 9 1 0 0.981020 1.107136 6.387255 10 1 0 -0.715070 0.586928 6.304389 11 1 0 1.427769 -0.264540 4.250329 12 1 0 -1.477926 0.703655 4.092521 13 1 0 -1.390964 0.506283 1.717255 14 1 0 1.518838 -0.402287 1.970245 15 1 0 1.326190 0.400818 -0.466203 16 1 0 0.787660 -1.269678 -0.340215 17 1 0 -0.411540 0.036818 -0.425204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499328 0.000000 3 C 2.518501 1.342983 0.000000 4 C 3.909943 2.520543 1.467521 0.000000 5 C 4.604879 3.106869 2.524094 1.342317 0.000000 6 C 6.097223 4.600773 3.902969 2.506719 1.496603 7 O 6.757143 5.286407 4.768461 3.491823 2.376835 8 H 7.688233 6.206207 5.647459 4.305933 3.205883 9 H 6.553368 5.074987 4.481080 3.171427 2.135939 10 H 6.497175 5.043408 4.092026 2.625160 2.140745 11 H 4.348656 2.896272 2.813233 2.120602 1.089342 12 H 4.680348 3.426932 2.164642 1.090775 2.083011 13 H 2.714601 2.085825 1.090620 2.166467 3.430068 14 H 2.205868 1.090562 2.105185 2.779084 2.861933 15 H 1.099049 2.157305 3.244321 4.554331 5.129211 16 H 1.099011 2.156412 3.240752 4.545595 5.117198 17 H 1.095302 2.158056 2.668176 4.135543 5.079446 6 7 8 9 10 6 C 0.000000 7 O 1.429498 0.000000 8 H 1.953719 0.969579 0.000000 9 H 1.104831 2.084902 2.256248 0.000000 10 H 1.102183 2.101184 2.399755 1.776008 0.000000 11 H 2.192227 2.655530 3.506939 2.578281 3.088028 12 H 2.693445 3.765708 4.448337 3.387479 2.342634 13 H 4.669231 5.593092 6.438699 5.272213 4.637363 14 H 4.315976 4.842193 5.749531 4.698679 4.975308 15 H 6.602322 7.327135 8.224702 6.898399 7.074058 16 H 6.601499 7.059138 8.016022 7.137610 7.060874 17 H 6.528347 7.282789 8.204288 7.035226 6.758859 11 12 13 14 15 11 H 0.000000 12 H 3.066817 0.000000 13 H 3.867285 2.385038 0.000000 14 H 2.286055 3.835070 3.058832 0.000000 15 H 4.764314 5.360666 3.487340 2.572619 0.000000 16 H 4.742693 5.355004 3.483335 2.573949 1.759671 17 H 5.033337 4.689531 2.402041 3.107628 1.775918 16 17 16 H 0.000000 17 H 1.775453 0.000000 Symmetry turned off by external request. Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 9.5167572 0.8863725 0.8384015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.13795 -10.23194 -10.18752 -10.18647 -10.18248 Alpha occ. eigenvalues -- -10.18230 -10.18117 -1.00911 -0.80667 -0.76525 Alpha occ. eigenvalues -- -0.70354 -0.64204 -0.58260 -0.52849 -0.50085 Alpha occ. eigenvalues -- -0.47619 -0.44813 -0.41950 -0.40993 -0.39866 Alpha occ. eigenvalues -- -0.38042 -0.35397 -0.34395 -0.32601 -0.30586 Alpha occ. eigenvalues -- -0.26452 -0.21289 Alpha virt. eigenvalues -- -0.02441 0.07701 0.10175 0.11060 0.11855 Alpha virt. eigenvalues -- 0.12996 0.14719 0.15786 0.17411 0.17577 Alpha virt. eigenvalues -- 0.20243 0.21187 0.23563 0.25886 0.28210 Alpha virt. eigenvalues -- 0.35645 0.37184 0.47736 0.49765 0.51746 Alpha virt. eigenvalues -- 0.53088 0.54221 0.57940 0.58380 0.59612 Alpha virt. eigenvalues -- 0.62598 0.65134 0.65999 0.67182 0.71659 Alpha virt. eigenvalues -- 0.72651 0.74359 0.76284 0.77442 0.81828 Alpha virt. eigenvalues -- 0.83923 0.86165 0.87316 0.87875 0.89419 Alpha virt. eigenvalues -- 0.91063 0.92062 0.95564 0.96250 0.97595 Alpha virt. eigenvalues -- 0.99377 1.03105 1.07283 1.08905 1.18811 Alpha virt. eigenvalues -- 1.20255 1.23393 1.26553 1.34596 1.37361 Alpha virt. eigenvalues -- 1.42802 1.43749 1.51252 1.56903 1.62095 Alpha virt. eigenvalues -- 1.62876 1.65526 1.76519 1.78726 1.80572 Alpha virt. eigenvalues -- 1.85303 1.90088 1.94071 1.95960 1.97200 Alpha virt. eigenvalues -- 2.04427 2.08198 2.11712 2.15011 2.17806 Alpha virt. eigenvalues -- 2.23715 2.25887 2.32290 2.35261 2.36683 Alpha virt. eigenvalues -- 2.37721 2.45544 2.48009 2.51020 2.58011 Alpha virt. eigenvalues -- 2.68817 2.72973 2.76609 2.86230 2.96439 Alpha virt. eigenvalues -- 3.16809 3.71341 4.08284 4.15375 4.19903 Alpha virt. eigenvalues -- 4.33333 4.39410 4.53624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097961 0.367640 -0.017451 0.005316 0.000175 -0.000002 2 C 0.367640 4.878342 0.675731 -0.036579 -0.018676 0.000149 3 C -0.017451 0.675731 4.822541 0.418631 -0.036523 0.004782 4 C 0.005316 -0.036579 0.418631 4.848099 0.643289 -0.008601 5 C 0.000175 -0.018676 -0.036523 0.643289 4.934335 0.382539 6 C -0.000002 0.000149 0.004782 -0.008601 0.382539 4.851390 7 O -0.000000 0.000002 -0.000061 0.000028 -0.047864 0.226829 8 H -0.000000 -0.000000 0.000004 -0.000068 0.006275 -0.017790 9 H -0.000000 0.000014 -0.000271 -0.001860 -0.032948 0.351276 10 H 0.000000 0.000011 0.000274 -0.001310 -0.053500 0.361191 11 H -0.000038 0.004410 -0.011977 -0.039095 0.353843 -0.052964 12 H -0.000161 0.006145 -0.040883 0.355441 -0.059147 -0.012116 13 H -0.011576 -0.059230 0.357062 -0.041747 0.006008 -0.000150 14 H -0.057930 0.360322 -0.039615 -0.013969 0.005597 -0.000049 15 H 0.366479 -0.030933 -0.001456 -0.000130 0.000007 0.000000 16 H 0.366502 -0.030462 -0.001403 -0.000131 0.000007 -0.000000 17 H 0.373509 -0.036774 -0.004836 0.000108 0.000014 0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000038 -0.000161 2 C 0.000002 -0.000000 0.000014 0.000011 0.004410 0.006145 3 C -0.000061 0.000004 -0.000271 0.000274 -0.011977 -0.040883 4 C 0.000028 -0.000068 -0.001860 -0.001310 -0.039095 0.355441 5 C -0.047864 0.006275 -0.032948 -0.053500 0.353843 -0.059147 6 C 0.226829 -0.017790 0.351276 0.361191 -0.052964 -0.012116 7 O 8.284204 0.224694 -0.042085 -0.037217 0.003875 0.000047 8 H 0.224694 0.406549 -0.005654 -0.002191 -0.000212 -0.000015 9 H -0.042085 -0.005654 0.664545 -0.055777 -0.002782 0.000152 10 H -0.037217 -0.002191 -0.055777 0.648032 0.005786 0.008703 11 H 0.003875 -0.000212 -0.002782 0.005786 0.594456 0.006633 12 H 0.000047 -0.000015 0.000152 0.008703 0.006633 0.623044 13 H 0.000000 -0.000000 0.000003 -0.000006 0.000023 -0.006774 14 H -0.000001 -0.000000 0.000003 0.000001 0.004187 0.000029 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000003 0.000003 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000007 13 14 15 16 17 1 C -0.011576 -0.057930 0.366479 0.366502 0.373509 2 C -0.059230 0.360322 -0.030933 -0.030462 -0.036774 3 C 0.357062 -0.039615 -0.001456 -0.001403 -0.004836 4 C -0.041747 -0.013969 -0.000130 -0.000131 0.000108 5 C 0.006008 0.005597 0.000007 0.000007 0.000014 6 C -0.000150 -0.000049 0.000000 -0.000000 0.000000 7 O 0.000000 -0.000001 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000003 0.000003 -0.000000 0.000000 -0.000000 10 H -0.000006 0.000001 0.000000 -0.000000 -0.000000 11 H 0.000023 0.004187 0.000003 0.000000 0.000002 12 H -0.006774 0.000029 0.000003 0.000002 -0.000007 13 H 0.625628 0.006941 0.000144 0.000145 0.007497 14 H 0.006941 0.603847 -0.000454 -0.000577 0.004539 15 H 0.000144 -0.000454 0.575443 -0.037518 -0.028074 16 H 0.000145 -0.000577 -0.037518 0.573038 -0.027928 17 H 0.007497 0.004539 -0.028074 -0.027928 0.557595 Mulliken charges: 1 1 C -0.490423 2 C -0.080113 3 C -0.124549 4 C -0.127422 5 C -0.083432 6 C -0.086484 7 O -0.612452 8 H 0.388408 9 H 0.125385 10 H 0.126003 11 H 0.133849 12 H 0.118905 13 H 0.116030 14 H 0.127129 15 H 0.156487 16 H 0.158324 17 H 0.154355 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021257 2 C 0.047016 3 C -0.008519 4 C -0.008517 5 C 0.050418 6 C 0.164904 7 O -0.224045 Electronic spatial extent (au): = 3844.9022 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0384 Y= 1.2974 Z= 0.3431 Tot= 1.3426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3483 YY= -46.8476 ZZ= -29.8895 XY= -0.5261 XZ= 0.1296 YZ= 8.4591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9865 YY= -7.4858 ZZ= 9.4723 XY= -0.5261 XZ= 0.1296 YZ= 8.4591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.2621 YYY= 4.5274 ZZZ= -278.1512 XYY= -11.0897 XXY= 2.8320 XXZ= -145.1648 XZZ= -2.3118 YZZ= 49.6472 YYZ= -166.7624 XYZ= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.3003 YYYY= -108.3543 ZZZZ= -2861.4248 XXXY= 21.7548 XXXZ= -118.6372 YYYX= 23.6763 YYYZ= 33.3529 ZZZX= 1.3180 ZZZY= 273.1397 XXYY= -44.4996 XXZZ= -780.5073 YYZZ= -876.8346 XXYZ= 14.3085 YYXZ= -44.8044 ZZXY= 20.6661 N-N= 2.714684760612D+02 E-N=-1.263035945137D+03 KE= 3.068660216076D+02 B after Tr= 1.215092 -0.151713 0.016294 Rot= 0.149193 -0.015431 0.035153 0.988063 Ang=-162.84 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,6,B9,5,A8,4,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.49932826 B2=1.34298254 B3=1.46752076 B4=1.34231708 B5=1.4966034 B6=1.42949809 B7=0.96957904 B8=1.1048312 B9=1.10218323 B10=1.0893421 B11=1.09077508 B12=1.09062002 B13=1.09056161 B14=1.09904903 B15=1.09901141 B16=1.09530223 A1=124.67734655 A2=127.43329904 A3=127.81684243 A4=123.91850149 A5=108.6183987 A6=107.49793292 A7=109.46080198 A8=109.99656016 A9=115.0265876 A10=117.39366456 A11=114.95463978 A12=115.90203072 A13=111.31707142 A14=111.2474704 A15=111.60852158 D1=179.27961892 D2=0.0001212 D3=177.79189297 D4=126.99320385 D5=169.15942942 D6=-112.83116519 D7=4.66336603 D8=-53.67496293 D9=-1.78441348 D10=179.44641764 D11=179.94144616 D12=121.04252522 D13=-120.51557474 D14=0.21471174 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Scan\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\23-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\ \C6H10O hexa-2,4-dien-1-ol\\0,1\C,0.5624673123,-0.2454968239,-0.011325 5729\C,0.5787596496,-0.1390913248,1.4841334453\C,-0.4658010808,0.24843 38178,2.2340129316\C,-0.5216119661,0.3598370327,3.6962344095\C,0.45488 8329,0.0985966327,4.5794194174\C,0.3167376155,0.288199967,6.057521816\ O,0.6804952826,-0.9305980473,6.7099607318\H,0.7535015824,-0.7430109208 ,7.6584145588\H,0.9810203693,1.1071361465,6.3872549478\H,-0.7150695632 ,0.5869278679,6.3043890983\H,1.4277694108,-0.2645397037,4.2503288295\H ,-1.4779256429,0.703655423,4.0925213617\H,-1.3909642335,0.5062833974,1 .7172549889\H,1.5188383191,-0.4022869634,1.9702453431\H,1.3261902084,0 .400818139,-0.4662025655\H,0.7876602791,-1.2696775016,-0.3402148264\H, -0.4115398818,0.0368175036,-0.4252042826\\Version=ES64L-G16RevC.01\HF= -309.8266298,-309.8266139,-309.8266957,-309.8268051,-309.8268443,-309. 8267206,-309.8263714,-309.8257772,-309.8249618,-309.8239826,-309.82292 45,-309.8218906,-309.8210007,-309.8203902,-309.8202076,-309.8205823,-3 09.821547,-309.8229875,-309.8246982,-309.8264768,-309.828168,-309.8296 633,-309.8308892,-309.8317983,-309.8323615,-309.8325623,-309.8323952,- 309.8318649,-309.8309866,-309.8297875,-309.8283119,-309.8266296,-309.8 248471,-309.8231183,-309.8216449,-309.8206422,-309.8202417,-309.820418 4,-309.8210429,-309.8219623,-309.823037,-309.8241451,-309.8251807,-309 .8260541,-309.826699,-309.8270838,-309.827217,-309.8271488,-309.826963 3,-309.8267604,-309.8266287\RMSD=4.404e-09,9.020e-09,9.946e-09,6.654e- 09,8.361e-09,7.673e-09,5.919e-09,8.376e-09,3.504e-09,3.521e-09,7.391e- 09,6.056e-09,3.002e-09,3.747e-09,3.889e-09,3.908e-09,7.163e-09,6.437e- 09,5.608e-09,4.101e-09,2.801e-09,6.247e-09,3.853e-09,8.972e-09,9.111e- 09,5.538e-09,5.580e-09,7.875e-09,7.616e-09,5.464e-09,4.455e-09,6.305e- 09,4.127e-09,3.850e-09,3.597e-09,9.979e-09,4.913e-09,7.507e-09,7.689e- 09,4.054e-09,9.344e-09,3.164e-09,5.974e-09,7.150e-09,6.459e-09,4.858e- 09,6.080e-09,8.183e-09,3.351e-09,4.163e-09,3.865e-09\PG=C01 [X(C6H10O1 )]\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 5 hours 2 minutes 5.1 seconds. Elapsed time: 0 days 0 hours 25 minutes 45.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 08:00:45 2020.