Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610423/Gau-10695.inp" -scrdir="/scratch/webmo-5066/610423/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10696. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C6H10O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 12 B13 11 A12 1 D11 0 H 11 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.309 B4 1.09 B5 1.09 B6 1.09 B7 1.5 B8 1.05 B9 1.09 B10 1.54 B11 1.309 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 120. A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 D1 0. D2 0. D3 180. D4 180. D5 -120. D6 -120. D7 120. D8 -60. D9 0. D10 180. D11 0. D12 180. D13 -180. D14 60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,11) 1.54 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.5 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.309 estimate D2E/DX2 ! ! R9 R(3,7) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.05 estimate D2E/DX2 ! ! R13 R(11,12) 1.309 estimate D2E/DX2 ! ! R14 R(11,15) 1.09 estimate D2E/DX2 ! ! R15 R(12,13) 1.09 estimate D2E/DX2 ! ! R16 R(12,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A19 A(2,8,9) 109.4712 estimate D2E/DX2 ! ! A20 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A21 A(1,11,15) 120.0 estimate D2E/DX2 ! ! A22 A(12,11,15) 120.0 estimate D2E/DX2 ! ! A23 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A24 A(11,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(11,1,2,8) -180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(16,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,10) -60.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,8) -60.0 estimate D2E/DX2 ! ! D9 D(17,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,11,12) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,11,15) 180.0 estimate D2E/DX2 ! ! D12 D(16,1,11,12) 120.0 estimate D2E/DX2 ! ! D13 D(16,1,11,15) -60.0 estimate D2E/DX2 ! ! D14 D(17,1,11,12) -120.0 estimate D2E/DX2 ! ! D15 D(17,1,11,15) 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 120.0 estimate D2E/DX2 ! ! D19 D(8,2,3,7) -60.0 estimate D2E/DX2 ! ! D20 D(10,2,3,4) -120.0 estimate D2E/DX2 ! ! D21 D(10,2,3,7) 60.0 estimate D2E/DX2 ! ! D22 D(1,2,8,9) -120.0 estimate D2E/DX2 ! ! D23 D(3,2,8,9) 120.0 estimate D2E/DX2 ! ! D24 D(10,2,8,9) 0.0 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D28 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D29 D(1,11,12,13) 180.0 estimate D2E/DX2 ! ! D30 D(1,11,12,14) 0.0 estimate D2E/DX2 ! ! D31 D(15,11,12,13) 0.0 estimate D2E/DX2 ! ! D32 D(15,11,12,14) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.446870 0.000000 1.202706 5 1 0 2.247695 -0.000000 0.131058 6 1 0 3.474532 0.000000 1.566039 7 1 0 1.651101 0.000000 3.124981 8 8 0 -0.707107 -1.224745 2.040000 9 1 0 -1.532065 -0.938971 2.623333 10 1 0 -0.513831 0.889981 1.903333 11 6 0 0.725963 1.257405 -0.513333 12 6 0 1.223435 2.119052 0.337294 13 1 0 1.737266 3.009033 -0.026039 14 1 0 1.123848 1.946561 1.408942 15 1 0 0.825550 1.429895 -1.584981 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.726477 2.470008 1.309000 0.000000 5 H 2.251513 2.652782 2.080479 1.090000 0.000000 6 H 3.811148 3.474630 2.080479 1.090000 1.887935 7 H 3.534352 2.288733 1.090000 2.080479 3.052786 8 O 2.482257 1.500000 2.482257 3.485489 3.724905 9 H 3.179743 2.098214 3.179743 4.328022 4.623817 10 H 2.163046 1.090000 2.163046 3.169968 3.399861 11 C 1.540000 2.514809 2.948875 2.736308 2.076530 12 C 2.470008 2.726477 2.736308 2.595402 2.362630 13 H 3.474630 3.811148 3.668718 3.326805 3.056059 14 H 2.652782 2.251513 2.076530 2.362630 2.585560 15 H 2.288733 3.534352 3.959076 3.527673 2.647997 16 H 1.090000 2.163046 3.462461 3.811148 3.312459 17 H 1.090000 2.163046 2.740870 2.642194 2.010665 6 7 8 9 10 6 H 0.000000 7 H 2.399000 0.000000 8 O 4.383006 2.870249 0.000000 9 H 5.202456 3.356466 1.050000 0.000000 10 H 4.100350 2.640345 2.127933 2.213655 0.000000 11 C 3.668718 3.959076 3.838524 4.445383 2.740870 12 C 3.326805 3.527673 4.219855 4.708530 2.642194 13 H 3.821922 4.357825 5.307387 5.770133 3.644214 14 H 3.056059 2.647997 3.715886 4.105473 2.010665 15 H 4.357825 4.990980 4.747277 5.373992 3.775419 16 H 4.898186 4.398194 2.716389 3.171162 2.488748 17 H 3.644214 3.775419 2.716389 3.620534 3.059760 11 12 13 14 15 11 C 0.000000 12 C 1.309000 0.000000 13 H 2.080479 1.090000 0.000000 14 H 2.080479 1.090000 1.887935 0.000000 15 H 1.090000 2.080479 2.399000 3.052786 0.000000 16 H 2.163046 3.169968 4.100350 3.399861 2.640345 17 H 2.163046 3.169968 4.100350 3.399861 2.640345 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012660 -1.098446 -0.563252 2 6 0 0.858931 -0.197897 0.355681 3 6 0 0.420724 1.268270 0.182675 4 6 0 -0.540307 1.569847 -0.653358 5 1 0 -1.030396 0.783227 -1.227068 6 1 0 -0.850466 2.607588 -0.775809 7 1 0 0.910813 2.054889 0.756385 8 8 0 2.307811 -0.332988 -0.008318 9 1 0 2.845519 -0.687115 0.821118 10 1 0 0.715220 -0.500071 1.393051 11 6 0 -1.474858 -0.959753 -0.189547 12 6 0 -1.833445 -0.161587 0.784017 13 1 0 -2.886298 -0.063421 1.048523 14 1 0 -1.079185 0.404878 1.330195 15 1 0 -2.229117 -1.526218 -0.735725 16 1 0 0.322819 -2.136187 -0.440800 17 1 0 0.156370 -0.796272 -1.600623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9694015 2.2740985 1.7470911 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.3712495909 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 on. 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 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.759130092 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14393 -10.24168 -10.18511 -10.18033 -10.17505 Alpha occ. eigenvalues -- -10.16787 -10.16624 -0.97656 -0.82207 -0.75256 Alpha occ. eigenvalues -- -0.70535 -0.63740 -0.55221 -0.52271 -0.50668 Alpha occ. eigenvalues -- -0.49170 -0.44606 -0.42918 -0.40568 -0.38046 Alpha occ. eigenvalues -- -0.37238 -0.34916 -0.34489 -0.32131 -0.27952 Alpha occ. eigenvalues -- -0.26051 -0.22279 Alpha virt. eigenvalues -- 0.00656 0.03165 0.06553 0.11101 0.12542 Alpha virt. eigenvalues -- 0.14232 0.14644 0.16931 0.17756 0.19481 Alpha virt. eigenvalues -- 0.20458 0.20820 0.22599 0.23811 0.29696 Alpha virt. eigenvalues -- 0.31350 0.36081 0.38726 0.49377 0.52775 Alpha virt. eigenvalues -- 0.55941 0.57307 0.58794 0.59582 0.62263 Alpha virt. eigenvalues -- 0.63059 0.64731 0.67034 0.68427 0.70574 Alpha virt. eigenvalues -- 0.72134 0.78863 0.79208 0.81687 0.82151 Alpha virt. eigenvalues -- 0.86465 0.87610 0.88278 0.88373 0.89822 Alpha virt. eigenvalues -- 0.91642 0.93416 0.95004 0.98526 0.99669 Alpha virt. eigenvalues -- 1.05238 1.05766 1.12889 1.16145 1.20096 Alpha virt. eigenvalues -- 1.24029 1.27583 1.31149 1.33810 1.40398 Alpha virt. eigenvalues -- 1.47953 1.52816 1.54960 1.57178 1.68221 Alpha virt. eigenvalues -- 1.72076 1.76469 1.77393 1.81717 1.87172 Alpha virt. eigenvalues -- 1.88981 1.91857 1.93017 1.96420 2.02713 Alpha virt. eigenvalues -- 2.04005 2.05981 2.13607 2.18223 2.20948 Alpha virt. eigenvalues -- 2.22807 2.26920 2.29141 2.37356 2.40541 Alpha virt. eigenvalues -- 2.44281 2.47203 2.49840 2.54076 2.56659 Alpha virt. eigenvalues -- 2.63298 2.77269 2.80757 2.86114 2.91720 Alpha virt. eigenvalues -- 2.96057 3.74882 4.19565 4.23000 4.23361 Alpha virt. eigenvalues -- 4.32370 4.42093 4.62527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166401 0.363982 -0.062191 -0.001992 0.005840 -0.000150 2 C 0.363982 4.812275 0.373472 -0.048107 -0.021306 0.006008 3 C -0.062191 0.373472 4.963252 0.669407 -0.039900 -0.029654 4 C -0.001992 -0.048107 0.669407 5.052250 0.380516 0.361814 5 H 0.005840 -0.021306 -0.039900 0.380516 0.554597 -0.037208 6 H -0.000150 0.006008 -0.029654 0.361814 -0.037208 0.572845 7 H 0.004444 -0.042334 0.365514 -0.046759 0.006215 -0.008570 8 O -0.041523 0.207377 -0.040362 0.001423 0.000053 -0.000064 9 H 0.003461 -0.012867 0.003905 -0.000163 -0.000010 0.000005 10 H -0.050385 0.360766 -0.057421 0.003165 0.000793 -0.000250 11 C 0.329198 -0.031021 0.001721 -0.034791 -0.006888 0.001091 12 C -0.059971 -0.009522 -0.027583 -0.047794 -0.011801 0.002204 13 H 0.006410 0.000012 0.000923 0.002578 0.000179 -0.000053 14 H -0.021357 0.004874 -0.005259 -0.009471 -0.000128 0.000114 15 H -0.041579 0.002988 0.000017 -0.000262 0.001238 -0.000028 16 H 0.353825 -0.026035 0.005470 0.000493 0.000191 -0.000010 17 H 0.360346 -0.029829 -0.011967 0.005657 0.001943 -0.000062 7 8 9 10 11 12 1 C 0.004444 -0.041523 0.003461 -0.050385 0.329198 -0.059971 2 C -0.042334 0.207377 -0.012867 0.360766 -0.031021 -0.009522 3 C 0.365514 -0.040362 0.003905 -0.057421 0.001721 -0.027583 4 C -0.046759 0.001423 -0.000163 0.003165 -0.034791 -0.047794 5 H 0.006215 0.000053 -0.000010 0.000793 -0.006888 -0.011801 6 H -0.008570 -0.000064 0.000005 -0.000250 0.001091 0.002204 7 H 0.592521 0.001495 0.000220 -0.001305 0.000049 -0.000348 8 O 0.001495 8.312082 0.211015 -0.025479 0.002770 0.000190 9 H 0.000220 0.211015 0.432876 -0.010249 -0.000246 0.000049 10 H -0.001305 -0.025479 -0.010249 0.637633 -0.003551 0.003536 11 C 0.000049 0.002770 -0.000246 -0.003551 4.937408 0.696410 12 C -0.000348 0.000190 0.000049 0.003536 0.696410 5.055307 13 H -0.000023 -0.000001 -0.000001 0.000003 -0.031368 0.361021 14 H 0.001185 -0.000057 -0.000038 0.003914 -0.043701 0.379428 15 H 0.000008 -0.000032 0.000002 -0.000055 0.368561 -0.046878 16 H -0.000118 0.002369 0.000582 -0.003603 -0.026144 0.001257 17 H -0.000030 0.001472 -0.000258 0.006151 -0.040318 0.000627 13 14 15 16 17 1 C 0.006410 -0.021357 -0.041579 0.353825 0.360346 2 C 0.000012 0.004874 0.002988 -0.026035 -0.029829 3 C 0.000923 -0.005259 0.000017 0.005470 -0.011967 4 C 0.002578 -0.009471 -0.000262 0.000493 0.005657 5 H 0.000179 -0.000128 0.001238 0.000191 0.001943 6 H -0.000053 0.000114 -0.000028 -0.000010 -0.000062 7 H -0.000023 0.001185 0.000008 -0.000118 -0.000030 8 O -0.000001 -0.000057 -0.000032 0.002369 0.001472 9 H -0.000001 -0.000038 0.000002 0.000582 -0.000258 10 H 0.000003 0.003914 -0.000055 -0.003603 0.006151 11 C -0.031368 -0.043701 0.368561 -0.026144 -0.040318 12 C 0.361021 0.379428 -0.046878 0.001257 0.000627 13 H 0.577346 -0.036756 -0.008431 -0.000177 -0.000191 14 H -0.036756 0.560576 0.006227 0.000012 0.000867 15 H -0.008431 0.006227 0.591241 -0.001105 -0.000266 16 H -0.000177 0.000012 -0.001105 0.570367 -0.029973 17 H -0.000191 0.000867 -0.000266 -0.029973 0.567573 Mulliken charges: 1 1 C -0.314759 2 C 0.089267 3 C -0.109343 4 C -0.287966 5 H 0.165675 6 H 0.131968 7 H 0.127835 8 O -0.632729 9 H 0.371716 10 H 0.136338 11 C -0.119179 12 C -0.296132 13 H 0.128529 14 H 0.159569 15 H 0.128353 16 H 0.152599 17 H 0.168257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006097 2 C 0.225605 3 C 0.018492 4 C 0.009677 8 O -0.261013 11 C 0.009174 12 C -0.008033 Electronic spatial extent (au): = 766.6059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -0.4656 Z= 1.4045 Tot= 1.6025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2757 YY= -41.9757 ZZ= -41.8505 XY= -1.7194 XZ= 5.8491 YZ= 0.5142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9084 YY= 0.3916 ZZ= 0.5168 XY= -1.7194 XZ= 5.8491 YZ= 0.5142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3810 YYY= 1.3346 ZZZ= 1.1478 XYY= 4.7027 XXY= -6.4014 XXZ= 12.4215 XZZ= 6.8894 YZZ= -1.5570 YYZ= 0.2166 XYZ= -3.5984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.7801 YYYY= -308.8772 ZZZZ= -140.1701 XXXY= -17.4013 XXXZ= 36.0748 YYYX= -8.7898 YYYZ= 2.3354 ZZZX= 8.3673 ZZZY= 2.2837 XXYY= -139.9673 XXZZ= -102.7088 YYZZ= -79.7005 XXYZ= -4.5338 YYXZ= 9.8876 ZZXY= -4.9580 N-N= 3.043712495909D+02 E-N=-1.329071760090D+03 KE= 3.069722723716D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002474750 0.020828643 0.002010484 2 6 0.000523414 -0.032537731 0.010815100 3 6 -0.029568788 -0.018734761 0.016325083 4 6 0.035821583 -0.023526501 -0.004656242 5 1 0.018591012 -0.005793145 0.012892468 6 1 0.000397253 -0.000643544 -0.004734887 7 1 -0.006077260 0.000904131 0.000088325 8 8 -0.029854256 0.034305779 0.021434305 9 1 0.047911026 -0.010980478 -0.034143943 10 1 -0.004598423 0.001307132 0.002247733 11 6 -0.029646522 -0.016590700 -0.013830033 12 6 -0.001042539 0.044953148 0.004132982 13 1 -0.000531480 0.001081993 0.004908631 14 1 0.005079236 0.019520138 -0.013153321 15 1 -0.001692731 -0.004558517 -0.000233870 16 1 -0.003818951 -0.003841690 -0.002201246 17 1 -0.003967324 -0.005693898 -0.001901569 ------------------------------------------------------------------- Cartesian Forces: Max 0.047911026 RMS 0.017608522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114555669 RMS 0.033329778 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.01459 Eigenvalues --- 0.01459 0.03293 0.03293 0.03293 0.03293 Eigenvalues --- 0.04356 0.05068 0.05326 0.05410 0.07359 Eigenvalues --- 0.08669 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17084 Eigenvalues --- 0.19698 0.21983 0.22000 0.22000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 0.64754 0.64754 RFO step: Lambda=-2.07961719D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.29322335 RMS(Int)= 0.01446126 Iteration 2 RMS(Cart)= 0.03054077 RMS(Int)= 0.00090891 Iteration 3 RMS(Cart)= 0.00052380 RMS(Int)= 0.00088784 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00088784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02027 0.00000 0.02044 0.02044 2.93062 R2 2.91018 0.02919 0.00000 0.02944 0.02944 2.93962 R3 2.05980 0.00433 0.00000 0.00388 0.00388 2.06368 R4 2.05980 0.00341 0.00000 0.00305 0.00305 2.06285 R5 2.91018 0.02471 0.00000 0.02491 0.02491 2.93509 R6 2.83459 -0.03179 0.00000 -0.02974 -0.02974 2.80485 R7 2.05980 0.00398 0.00000 0.00356 0.00356 2.06336 R8 2.47365 0.03939 0.00000 0.02289 0.02289 2.49655 R9 2.05980 -0.00102 0.00000 -0.00092 -0.00092 2.05889 R10 2.05980 -0.01607 0.00000 -0.01437 -0.01437 2.04543 R11 2.05980 -0.00120 0.00000 -0.00108 -0.00108 2.05872 R12 1.98421 -0.05960 0.00000 -0.04885 -0.04885 1.93536 R13 2.47365 0.04181 0.00000 0.02430 0.02430 2.49796 R14 2.05980 -0.00065 0.00000 -0.00058 -0.00058 2.05922 R15 2.05980 -0.00100 0.00000 -0.00090 -0.00090 2.05890 R16 2.05980 -0.01649 0.00000 -0.01474 -0.01474 2.04506 A1 1.91063 0.11456 0.00000 0.13664 0.13661 2.04725 A2 1.91063 -0.01985 0.00000 -0.02200 -0.02010 1.89054 A3 1.91063 -0.04213 0.00000 -0.04719 -0.04995 1.86069 A4 1.91063 -0.05946 0.00000 -0.08043 -0.07974 1.83089 A5 1.91063 -0.00551 0.00000 0.01000 0.00941 1.92005 A6 1.91063 0.01239 0.00000 0.00299 0.00156 1.91219 A7 1.91063 0.09585 0.00000 0.12139 0.12116 2.03179 A8 1.91063 -0.01892 0.00000 -0.02397 -0.02209 1.88855 A9 1.91063 -0.03235 0.00000 -0.03843 -0.04056 1.87007 A10 1.91063 -0.05906 0.00000 -0.07619 -0.07533 1.83530 A11 1.91063 -0.00055 0.00000 0.01049 0.00962 1.92025 A12 1.91063 0.01504 0.00000 0.00671 0.00561 1.91625 A13 2.09440 0.08279 0.00000 0.09620 0.09609 2.19049 A14 2.09440 -0.04756 0.00000 -0.05644 -0.05655 2.03785 A15 2.09440 -0.03522 0.00000 -0.03976 -0.03988 2.05452 A16 2.09440 0.01871 0.00000 0.02528 0.02526 2.11966 A17 2.09440 -0.00462 0.00000 -0.00624 -0.00626 2.08813 A18 2.09440 -0.01409 0.00000 -0.01904 -0.01906 2.07533 A19 1.91063 -0.01081 0.00000 -0.01460 -0.01460 1.89603 A20 2.09440 0.08743 0.00000 0.10159 0.10148 2.19588 A21 2.09440 -0.04861 0.00000 -0.05742 -0.05753 2.03687 A22 2.09440 -0.03881 0.00000 -0.04418 -0.04429 2.05011 A23 2.09440 -0.00481 0.00000 -0.00651 -0.00653 2.08787 A24 2.09440 0.01962 0.00000 0.02652 0.02650 2.12089 A25 2.09440 -0.01481 0.00000 -0.02001 -0.02003 2.07436 D1 -1.04720 -0.05839 0.00000 -0.11094 -0.11001 -1.15721 D2 3.14159 -0.03316 0.00000 -0.07728 -0.07643 3.06516 D3 1.04720 -0.02018 0.00000 -0.04729 -0.04726 0.99994 D4 3.14159 -0.04356 0.00000 -0.08263 -0.08222 3.05938 D5 1.04720 -0.01833 0.00000 -0.04898 -0.04864 0.99856 D6 -1.04720 -0.00535 0.00000 -0.01898 -0.01946 -1.06666 D7 1.04720 -0.02078 0.00000 -0.04392 -0.04429 1.00291 D8 -1.04720 0.00445 0.00000 -0.01026 -0.01071 -1.05790 D9 3.14159 0.01743 0.00000 0.01973 0.01847 -3.12313 D10 -0.00000 -0.01694 0.00000 -0.03559 -0.03324 -0.03324 D11 3.14159 -0.00413 0.00000 -0.00696 -0.00469 3.13690 D12 2.09440 -0.00751 0.00000 -0.02811 -0.02934 2.06506 D13 -1.04720 0.00530 0.00000 0.00051 -0.00079 -1.04799 D14 -2.09440 -0.03212 0.00000 -0.06759 -0.06859 -2.16298 D15 1.04720 -0.01931 0.00000 -0.03896 -0.04004 1.00716 D16 -0.00000 -0.01260 0.00000 -0.03245 -0.03043 -0.03043 D17 3.14159 0.00014 0.00000 -0.00397 -0.00205 3.13955 D18 2.09440 -0.01324 0.00000 -0.03413 -0.03510 2.05929 D19 -1.04720 -0.00050 0.00000 -0.00565 -0.00673 -1.05392 D20 -2.09440 -0.03134 0.00000 -0.06614 -0.06704 -2.16144 D21 1.04720 -0.01860 0.00000 -0.03766 -0.03867 1.00853 D22 -2.09440 0.03734 0.00000 0.04864 0.04928 -2.04511 D23 2.09440 -0.03229 0.00000 -0.03869 -0.03879 2.05561 D24 0.00000 -0.00465 0.00000 -0.00900 -0.00955 -0.00955 D25 -0.00000 0.00121 0.00000 0.00357 0.00364 0.00364 D26 3.14159 0.00695 0.00000 0.01542 0.01550 -3.12610 D27 3.14159 -0.01154 0.00000 -0.02491 -0.02498 3.11661 D28 -0.00000 -0.00580 0.00000 -0.01305 -0.01313 -0.01313 D29 3.14159 0.00730 0.00000 0.01616 0.01621 -3.12538 D30 0.00000 0.00162 0.00000 0.00444 0.00450 0.00450 D31 -0.00000 -0.00551 0.00000 -0.01247 -0.01253 -0.01253 D32 -3.14159 -0.01119 0.00000 -0.02419 -0.02424 3.11735 Item Value Threshold Converged? Maximum Force 0.114556 0.000450 NO RMS Force 0.033330 0.000300 NO Maximum Displacement 0.851744 0.001800 NO RMS Displacement 0.305991 0.001200 NO Predicted change in Energy=-9.264133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022626 0.108265 0.020290 2 6 0 0.064931 -0.043713 1.561155 3 6 0 1.489543 -0.198042 2.160359 4 6 0 2.613043 -0.242203 1.466713 5 1 0 2.613375 -0.167046 0.386931 6 1 0 3.562385 -0.367787 1.986171 7 1 0 1.557766 -0.303244 3.242635 8 8 0 -0.654493 -1.283470 1.946481 9 1 0 -1.447221 -1.029767 2.543221 10 1 0 -0.432836 0.823882 1.999014 11 6 0 0.576568 1.400807 -0.604312 12 6 0 1.124044 2.401047 0.064349 13 1 0 1.500198 3.268671 -0.476763 14 1 0 1.199569 2.385747 1.143801 15 1 0 0.513860 1.495507 -1.688071 16 1 0 -1.076953 0.121678 -0.263947 17 1 0 0.460201 -0.772101 -0.408028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550816 0.000000 3 C 2.638252 1.553184 0.000000 4 C 3.026834 2.557575 1.321115 0.000000 5 H 2.675579 2.808661 2.099762 1.082394 0.000000 6 H 4.116263 3.538057 2.087062 1.089430 1.870424 7 H 3.612546 2.263467 1.089516 2.066697 3.047606 8 O 2.458941 1.484265 2.412631 3.462832 3.789137 9 H 3.112839 2.055081 3.076189 4.273742 4.677853 10 H 2.143764 1.091886 2.183095 3.270667 3.586105 11 C 1.555579 2.652859 3.321633 3.337043 2.754870 12 C 2.563912 3.055978 3.358885 3.342232 2.986180 13 H 3.543193 4.145479 4.355757 4.164344 3.713392 14 H 2.818325 2.713644 2.791673 3.001384 3.014705 15 H 2.265117 3.623287 4.316303 4.168797 3.387872 16 H 1.092051 2.159225 3.544909 4.091903 3.758394 17 H 1.091615 2.136462 2.825898 2.903477 2.373649 6 7 8 9 10 6 H 0.000000 7 H 2.366720 0.000000 8 O 4.315334 2.744986 0.000000 9 H 5.083766 3.169694 1.024149 0.000000 10 H 4.169177 2.603748 2.119627 2.182007 0.000000 11 C 4.330546 4.320363 3.902230 4.462105 2.851148 12 C 4.159970 4.195570 4.503474 4.952444 2.941811 13 H 4.852060 5.157113 5.588988 6.023633 3.980337 14 H 3.724841 3.429881 4.188674 4.541983 2.415690 15 H 5.124980 5.351365 4.722047 5.303459 3.865476 16 H 5.179389 4.406634 2.653093 3.056651 2.455396 17 H 3.939443 3.840809 2.654760 3.523424 3.022999 11 12 13 14 15 11 C 0.000000 12 C 1.321862 0.000000 13 H 2.087648 1.089525 0.000000 14 H 2.100984 1.082199 1.869802 0.000000 15 H 1.089694 2.064777 2.363100 3.046674 0.000000 16 H 2.118055 3.185545 4.073152 3.505755 2.538942 17 H 2.184857 3.276080 4.173028 3.595391 2.604503 16 17 16 H 0.000000 17 H 1.783940 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301905 -1.020896 -0.570837 2 6 0 0.767644 -0.401260 0.365724 3 6 0 0.951134 1.138739 0.281363 4 6 0 0.299741 1.945352 -0.537421 5 1 0 -0.439932 1.568086 -1.231778 6 1 0 0.514996 3.013244 -0.526003 7 1 0 1.699754 1.580291 0.938360 8 8 0 2.089132 -0.970059 0.000785 9 1 0 2.451445 -1.495937 0.801449 10 1 0 0.509167 -0.691617 1.386065 11 6 0 -1.787906 -0.647388 -0.302290 12 6 0 -2.226591 0.124900 0.676712 13 1 0 -3.295555 0.308414 0.780167 14 1 0 -1.548113 0.574535 1.389908 15 1 0 -2.530867 -1.084562 -0.968865 16 1 0 -0.262017 -2.107179 -0.466077 17 1 0 -0.024645 -0.741488 -1.589012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4326067 2.0599909 1.5019515 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.4457008191 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.40D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.987826 -0.047009 0.032997 0.144571 Ang= -17.90 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.802305610 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013649137 0.018889430 0.001548383 2 6 0.007889934 -0.017263711 0.006019283 3 6 -0.025683705 0.004893687 -0.003972981 4 6 0.009613225 -0.003317544 -0.002484423 5 1 0.004466995 0.001376693 -0.001410775 6 1 0.000342738 -0.000532896 -0.004473489 7 1 -0.006854468 0.000801042 0.000372714 8 8 -0.025810202 0.026467262 0.017684743 9 1 0.034581434 -0.008103925 -0.026686938 10 1 -0.000716618 0.001805177 0.005833329 11 6 -0.008889494 -0.023492048 0.006897570 12 6 0.002163897 0.010899383 0.000692779 13 1 -0.000143368 0.000728704 0.004537261 14 1 0.003770032 0.003089135 0.001592486 15 1 -0.002026908 -0.005461191 -0.000724756 16 1 -0.003650343 -0.008143085 0.000631563 17 1 -0.002702287 -0.002636115 -0.006056749 ------------------------------------------------------------------- Cartesian Forces: Max 0.034581434 RMS 0.011332141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044323962 RMS 0.007999880 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.32D-02 DEPred=-9.26D-02 R= 4.66D-01 Trust test= 4.66D-01 RLast= 3.80D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00286 0.00369 0.01472 Eigenvalues --- 0.01511 0.03292 0.03293 0.03293 0.03299 Eigenvalues --- 0.03699 0.04502 0.05287 0.05463 0.08145 Eigenvalues --- 0.09842 0.13378 0.15918 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.18270 Eigenvalues --- 0.20086 0.22000 0.22047 0.27430 0.28513 Eigenvalues --- 0.28519 0.32007 0.34662 0.34781 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38465 0.63092 0.64753 0.77737 RFO step: Lambda=-2.15526735D-02 EMin= 2.36811520D-03 Quartic linear search produced a step of 0.21749. Iteration 1 RMS(Cart)= 0.12073666 RMS(Int)= 0.00334425 Iteration 2 RMS(Cart)= 0.00496167 RMS(Int)= 0.00035252 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00035242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93062 -0.00978 0.00445 -0.04727 -0.04283 2.88779 R2 2.93962 -0.01902 0.00640 -0.08751 -0.08111 2.85851 R3 2.06368 0.00326 0.00084 0.00892 0.00977 2.07344 R4 2.06285 0.00331 0.00066 0.00944 0.01011 2.07296 R5 2.93509 -0.02155 0.00542 -0.09553 -0.09011 2.84498 R6 2.80485 -0.02193 -0.00647 -0.06360 -0.07007 2.73478 R7 2.06336 0.00410 0.00077 0.01181 0.01258 2.07595 R8 2.49655 0.01674 0.00498 0.01922 0.02420 2.52074 R9 2.05889 -0.00014 -0.00020 -0.00004 -0.00024 2.05865 R10 2.04543 0.00150 -0.00313 0.01131 0.00819 2.05361 R11 2.05872 -0.00177 -0.00023 -0.00531 -0.00555 2.05318 R12 1.93536 -0.04432 -0.01062 -0.10513 -0.11575 1.81961 R13 2.49796 0.01698 0.00529 0.01898 0.02426 2.52222 R14 2.05922 0.00036 -0.00013 0.00144 0.00132 2.06054 R15 2.05890 -0.00172 -0.00020 -0.00523 -0.00542 2.05348 R16 2.04506 0.00181 -0.00321 0.01246 0.00926 2.05432 A1 2.04725 0.00025 0.02971 -0.04112 -0.01174 2.03550 A2 1.89054 -0.00401 -0.00437 -0.03265 -0.03627 1.85427 A3 1.86069 0.00404 -0.01086 0.06230 0.05072 1.91140 A4 1.83089 0.00385 -0.01734 0.05446 0.03714 1.86803 A5 1.92005 -0.00126 0.00205 0.01181 0.01315 1.93319 A6 1.91219 -0.00343 0.00034 -0.06251 -0.06197 1.85022 A7 2.03179 0.00295 0.02635 -0.02448 0.00169 2.03348 A8 1.88855 -0.00554 -0.00480 -0.02777 -0.03203 1.85651 A9 1.87007 0.00316 -0.00882 0.05121 0.04168 1.91175 A10 1.83530 0.00248 -0.01638 0.03661 0.02043 1.85573 A11 1.92025 -0.00270 0.00209 -0.00675 -0.00520 1.91505 A12 1.91625 -0.00068 0.00122 -0.03307 -0.03168 1.88456 A13 2.19049 0.00614 0.02090 -0.00830 0.01233 2.20282 A14 2.03785 -0.01020 -0.01230 -0.04056 -0.05309 1.98475 A15 2.05452 0.00404 -0.00867 0.04800 0.03901 2.09353 A16 2.11966 0.00314 0.00549 0.01172 0.01719 2.13685 A17 2.08813 0.00262 -0.00136 0.01974 0.01835 2.10648 A18 2.07533 -0.00575 -0.00415 -0.03130 -0.03548 2.03986 A19 1.89603 -0.00563 -0.00318 -0.03216 -0.03534 1.86069 A20 2.19588 0.00791 0.02207 -0.00159 0.02029 2.21617 A21 2.03687 -0.00997 -0.01251 -0.03706 -0.04974 1.98712 A22 2.05011 0.00205 -0.00963 0.03795 0.02809 2.07820 A23 2.08787 0.00274 -0.00142 0.02065 0.01917 2.10704 A24 2.12089 0.00314 0.00576 0.01132 0.01703 2.13792 A25 2.07436 -0.00588 -0.00436 -0.03175 -0.03616 2.03820 D1 -1.15721 -0.00119 -0.02393 -0.10415 -0.12808 -1.28529 D2 3.06516 -0.00218 -0.01662 -0.11510 -0.13180 2.93336 D3 0.99994 -0.00016 -0.01028 -0.08916 -0.09918 0.90076 D4 3.05938 -0.00330 -0.01788 -0.12311 -0.14125 2.91812 D5 0.99856 -0.00428 -0.01058 -0.13407 -0.14497 0.85359 D6 -1.06666 -0.00226 -0.00423 -0.10812 -0.11235 -1.17901 D7 1.00291 0.00062 -0.00963 -0.06631 -0.07587 0.92704 D8 -1.05790 -0.00036 -0.00233 -0.07727 -0.07959 -1.13750 D9 -3.12313 0.00166 0.00402 -0.05132 -0.04697 3.11309 D10 -0.03324 0.00172 -0.00723 -0.01606 -0.02240 -0.05564 D11 3.13690 0.00232 -0.00102 0.01353 0.01281 -3.13348 D12 2.06506 -0.00036 -0.00638 -0.04189 -0.04836 2.01670 D13 -1.04799 0.00023 -0.00017 -0.01230 -0.01315 -1.06114 D14 -2.16298 -0.00288 -0.01492 -0.07933 -0.09416 -2.25715 D15 1.00716 -0.00228 -0.00871 -0.04974 -0.05896 0.94820 D16 -0.03043 0.00198 -0.00662 -0.02543 -0.03128 -0.06170 D17 3.13955 0.00277 -0.00045 0.01075 0.01022 -3.13342 D18 2.05929 -0.00147 -0.00763 -0.04855 -0.05603 2.00326 D19 -1.05392 -0.00068 -0.00146 -0.01237 -0.01454 -1.06846 D20 -2.16144 -0.00224 -0.01458 -0.07042 -0.08465 -2.24609 D21 1.00853 -0.00145 -0.00841 -0.03424 -0.04315 0.96538 D22 -2.04511 0.00102 0.01072 0.00629 0.01674 -2.02837 D23 2.05561 -0.00086 -0.00844 0.02943 0.02093 2.07654 D24 -0.00955 0.00128 -0.00208 0.03365 0.03191 0.02236 D25 0.00364 0.00196 0.00079 0.05108 0.05247 0.05611 D26 -3.12610 0.00124 0.00337 0.03519 0.03916 -3.08694 D27 3.11661 0.00095 -0.00543 0.01328 0.00725 3.12386 D28 -0.01313 0.00023 -0.00286 -0.00261 -0.00606 -0.01919 D29 -3.12538 0.00108 0.00353 0.03079 0.03473 -3.09065 D30 0.00450 0.00206 0.00098 0.05253 0.05392 0.05842 D31 -0.01253 0.00030 -0.00272 -0.00010 -0.00324 -0.01577 D32 3.11735 0.00129 -0.00527 0.02163 0.01594 3.13329 Item Value Threshold Converged? Maximum Force 0.044324 0.000450 NO RMS Force 0.008000 0.000300 NO Maximum Displacement 0.385847 0.001800 NO RMS Displacement 0.120306 0.001200 NO Predicted change in Energy=-6.913153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056910 0.104905 0.032027 2 6 0 0.127405 -0.008383 1.554344 3 6 0 1.494517 -0.214322 2.150266 4 6 0 2.633376 -0.372156 1.473928 5 1 0 2.680171 -0.314296 0.389753 6 1 0 3.566277 -0.565619 1.996173 7 1 0 1.491130 -0.296913 3.236515 8 8 0 -0.652500 -1.173419 1.913208 9 1 0 -1.392749 -0.857047 2.441512 10 1 0 -0.347251 0.871051 2.010521 11 6 0 0.558387 1.396195 -0.575615 12 6 0 1.001982 2.471982 0.078093 13 1 0 1.296016 3.367815 -0.462136 14 1 0 1.094993 2.500246 1.160836 15 1 0 0.479949 1.431708 -1.662602 16 1 0 -1.003916 0.015462 -0.233564 17 1 0 0.556659 -0.758979 -0.423259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528153 0.000000 3 C 2.579836 1.505499 0.000000 4 C 2.990793 2.533513 1.333921 0.000000 5 H 2.680522 2.822493 2.124894 1.086725 0.000000 6 H 4.077147 3.511633 2.106975 1.086496 1.851737 7 H 3.533722 2.184650 1.089390 2.101690 3.085154 8 O 2.382481 1.447185 2.363418 3.410567 3.763735 9 H 2.971949 1.954013 2.972242 4.169055 4.592708 10 H 2.159806 1.098544 2.142351 3.273779 3.632797 11 C 1.512659 2.587530 3.301595 3.410758 2.891311 12 C 2.549183 3.016026 3.428223 3.563554 3.267536 13 H 3.525076 4.102506 4.437989 4.418626 4.024865 14 H 2.844202 2.717406 2.916757 3.273430 3.320995 15 H 2.193430 3.542159 4.275128 4.210581 3.478745 16 H 1.097219 2.115909 3.460868 4.036789 3.750968 17 H 1.096964 2.158372 2.792715 2.839314 2.316902 6 7 8 9 10 6 H 0.000000 7 H 2.432466 0.000000 8 O 4.263143 2.667313 0.000000 9 H 4.987504 3.043442 0.962894 0.000000 10 H 4.168924 2.499369 2.069421 2.065222 0.000000 11 C 4.417036 4.274221 3.776692 4.241119 2.789992 12 C 4.413803 4.228673 4.403850 4.733172 2.849155 13 H 5.164229 5.210405 5.482862 5.788790 3.879199 14 H 4.025490 3.505634 4.137102 4.370401 2.335874 15 H 5.186653 5.292633 4.566786 5.058571 3.806629 16 H 5.118207 4.285357 2.479024 2.840509 2.489810 17 H 3.866373 3.805350 2.663251 3.466515 3.065507 11 12 13 14 15 11 C 0.000000 12 C 1.334701 0.000000 13 H 2.108141 1.086656 0.000000 14 H 2.126531 1.087098 1.851249 0.000000 15 H 1.090391 2.093969 2.419834 3.080885 0.000000 16 H 2.112868 3.186729 4.071879 3.538915 2.499951 17 H 2.160553 3.299814 4.192683 3.663565 2.518126 16 17 16 H 0.000000 17 H 1.752466 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378999 -0.874000 -0.654143 2 6 0 0.681661 -0.440715 0.357053 3 6 0 1.066892 1.014612 0.344905 4 6 0 0.620066 1.941016 -0.504487 5 1 0 -0.129096 1.724831 -1.261450 6 1 0 0.997561 2.959008 -0.463714 7 1 0 1.831142 1.271725 1.077425 8 8 0 1.881532 -1.181860 0.032467 9 1 0 2.067833 -1.748685 0.788222 10 1 0 0.366122 -0.732288 1.368102 11 6 0 -1.803269 -0.455030 -0.364216 12 6 0 -2.243673 0.202669 0.710448 13 1 0 -3.302292 0.412188 0.837916 14 1 0 -1.576324 0.559265 1.491003 15 1 0 -2.523166 -0.794496 -1.109511 16 1 0 -0.362631 -1.971043 -0.665015 17 1 0 -0.077473 -0.556939 -1.660068 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4039047 2.0866172 1.5442754 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 295.1636404333 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.28D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998235 -0.025098 0.011770 0.052515 Ang= -6.81 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.810485841 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134576 0.010689028 -0.000512271 2 6 -0.002529394 -0.008493916 -0.001961920 3 6 0.002681641 0.000566316 -0.002342836 4 6 -0.000956267 -0.000012426 0.002972389 5 1 0.000672446 0.000806004 0.001045700 6 1 0.000688804 -0.000202234 -0.000863963 7 1 0.000803412 0.000120920 0.000406881 8 8 0.001012408 -0.000734066 0.002066313 9 1 -0.004841445 -0.001368015 0.002580211 10 1 0.001950397 0.002612153 -0.001012293 11 6 -0.001567121 -0.001954846 0.001640875 12 6 -0.000371895 -0.000680714 -0.002414686 13 1 0.000196614 0.000511889 0.000828002 14 1 0.001018841 0.000382696 -0.001015006 15 1 0.001217538 0.001029638 -0.000581266 16 1 -0.000893470 -0.002756391 -0.000930722 17 1 -0.000217082 -0.000516037 0.000094591 ------------------------------------------------------------------- Cartesian Forces: Max 0.010689028 RMS 0.002448505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005719427 RMS 0.001825273 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.18D-03 DEPred=-6.91D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 5.0454D-01 1.3893D+00 Trust test= 1.18D+00 RLast= 4.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00285 0.00370 0.01539 Eigenvalues --- 0.01582 0.03291 0.03293 0.03293 0.03294 Eigenvalues --- 0.03601 0.04543 0.05154 0.05362 0.08322 Eigenvalues --- 0.09838 0.13391 0.15337 0.15981 0.15993 Eigenvalues --- 0.16000 0.16000 0.16051 0.16583 0.18505 Eigenvalues --- 0.19951 0.21838 0.22017 0.25081 0.28509 Eigenvalues --- 0.28621 0.32612 0.34559 0.34687 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34826 0.37791 0.63659 0.64751 0.78348 RFO step: Lambda=-2.28295627D-03 EMin= 2.36740842D-03 Quartic linear search produced a step of -0.09407. Iteration 1 RMS(Cart)= 0.14517019 RMS(Int)= 0.00820202 Iteration 2 RMS(Cart)= 0.01417163 RMS(Int)= 0.00021506 Iteration 3 RMS(Cart)= 0.00009192 RMS(Int)= 0.00020706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88779 0.00335 0.00403 0.00923 0.01326 2.90105 R2 2.85851 0.00018 0.00763 -0.00463 0.00300 2.86151 R3 2.07344 0.00131 -0.00092 0.00610 0.00518 2.07862 R4 2.07296 0.00027 -0.00095 0.00320 0.00225 2.07521 R5 2.84498 0.00384 0.00848 0.00427 0.01275 2.85773 R6 2.73478 0.00491 0.00659 -0.00599 0.00060 2.73538 R7 2.07595 0.00083 -0.00118 0.00520 0.00402 2.07997 R8 2.52074 -0.00132 -0.00228 0.00878 0.00650 2.52724 R9 2.05865 0.00039 0.00002 0.00073 0.00075 2.05940 R10 2.05361 -0.00097 -0.00077 -0.00525 -0.00602 2.04759 R11 2.05318 0.00021 0.00052 -0.00065 -0.00013 2.05305 R12 1.81961 0.00469 0.01089 -0.02201 -0.01112 1.80849 R13 2.52222 -0.00082 -0.00228 0.00991 0.00763 2.52985 R14 2.06054 0.00052 -0.00012 0.00142 0.00129 2.06184 R15 2.05348 0.00006 0.00051 -0.00097 -0.00046 2.05302 R16 2.05432 -0.00091 -0.00087 -0.00503 -0.00590 2.04842 A1 2.03550 0.00536 0.00110 0.05914 0.06005 2.09556 A2 1.85427 -0.00143 0.00341 -0.00929 -0.00662 1.84765 A3 1.91140 -0.00200 -0.00477 -0.02186 -0.02665 1.88475 A4 1.86803 -0.00023 -0.00349 0.00211 -0.00191 1.86612 A5 1.93319 -0.00187 -0.00124 -0.01187 -0.01278 1.92041 A6 1.85022 -0.00022 0.00583 -0.02516 -0.01972 1.83050 A7 2.03348 0.00107 -0.00016 0.03744 0.03718 2.07066 A8 1.85651 0.00268 0.00301 0.01739 0.02008 1.87660 A9 1.91175 -0.00196 -0.00392 -0.02902 -0.03261 1.87914 A10 1.85573 -0.00122 -0.00192 -0.00709 -0.00985 1.84589 A11 1.91505 -0.00087 0.00049 -0.02667 -0.02588 1.88918 A12 1.88456 0.00045 0.00298 0.00940 0.01245 1.89702 A13 2.20282 0.00360 -0.00116 0.04251 0.04131 2.24413 A14 1.98475 -0.00103 0.00499 -0.02652 -0.02157 1.96318 A15 2.09353 -0.00254 -0.00367 -0.01496 -0.01867 2.07486 A16 2.13685 0.00001 -0.00162 0.00921 0.00754 2.14439 A17 2.10648 0.00112 -0.00173 0.00785 0.00607 2.11255 A18 2.03986 -0.00113 0.00334 -0.01709 -0.01381 2.02605 A19 1.86069 0.00572 0.00332 0.02255 0.02587 1.88656 A20 2.21617 0.00295 -0.00191 0.04273 0.04066 2.25683 A21 1.98712 -0.00004 0.00468 -0.02094 -0.01642 1.97071 A22 2.07820 -0.00288 -0.00264 -0.02010 -0.02290 2.05529 A23 2.10704 0.00084 -0.00180 0.00633 0.00447 2.11151 A24 2.13792 0.00036 -0.00160 0.01140 0.00975 2.14767 A25 2.03820 -0.00120 0.00340 -0.01787 -0.01452 2.02368 D1 -1.28529 0.00163 0.01205 0.04235 0.05485 -1.23044 D2 2.93336 0.00059 0.01240 0.01621 0.02848 2.96184 D3 0.90076 -0.00040 0.00933 0.01037 0.01988 0.92064 D4 2.91812 -0.00031 0.01329 0.01023 0.02385 2.94197 D5 0.85359 -0.00135 0.01364 -0.01591 -0.00252 0.85107 D6 -1.17901 -0.00234 0.01057 -0.02175 -0.01112 -1.19013 D7 0.92704 0.00164 0.00714 0.05475 0.06196 0.98900 D8 -1.13750 0.00060 0.00749 0.02861 0.03559 -1.10191 D9 3.11309 -0.00040 0.00442 0.02278 0.02699 3.14008 D10 -0.05564 0.00016 0.00211 0.10377 0.10579 0.05015 D11 -3.13348 -0.00044 -0.00120 0.07298 0.07166 -3.06182 D12 2.01670 0.00150 0.00455 0.13034 0.13506 2.15176 D13 -1.06114 0.00091 0.00124 0.09955 0.10093 -0.96021 D14 -2.25715 0.00015 0.00886 0.09553 0.10435 -2.15280 D15 0.94820 -0.00044 0.00555 0.06474 0.07021 1.01842 D16 -0.06170 -0.00126 0.00294 0.11370 0.11660 0.05490 D17 -3.13342 -0.00162 -0.00096 0.09734 0.09640 -3.03702 D18 2.00326 0.00191 0.00527 0.15315 0.15828 2.16154 D19 -1.06846 0.00154 0.00137 0.13679 0.13808 -0.93038 D20 -2.24609 0.00133 0.00796 0.14684 0.15489 -2.09120 D21 0.96538 0.00096 0.00406 0.13047 0.13468 1.10007 D22 -2.02837 0.00112 -0.00157 0.06683 0.06512 -1.96325 D23 2.07654 -0.00097 -0.00197 0.01674 0.01481 2.09135 D24 0.02236 0.00046 -0.00300 0.04677 0.04387 0.06623 D25 0.05611 0.00061 -0.00494 0.01985 0.01486 0.07098 D26 -3.08694 -0.00011 -0.00368 -0.00183 -0.00557 -3.09250 D27 3.12386 0.00107 -0.00068 0.03692 0.03628 -3.12304 D28 -0.01919 0.00035 0.00057 0.01524 0.01585 -0.00333 D29 -3.09065 -0.00032 -0.00327 -0.01146 -0.01471 -3.10536 D30 0.05842 0.00041 -0.00507 0.01151 0.00646 0.06488 D31 -0.01577 0.00041 0.00031 0.02089 0.02117 0.00540 D32 3.13329 0.00113 -0.00150 0.04386 0.04234 -3.10755 Item Value Threshold Converged? Maximum Force 0.005719 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.553443 0.001800 NO RMS Displacement 0.149224 0.001200 NO Predicted change in Energy=-1.519926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007142 0.136879 0.045972 2 6 0 0.105214 -0.064144 1.563772 3 6 0 1.475069 -0.280085 2.166888 4 6 0 2.665696 -0.268199 1.557955 5 1 0 2.787016 -0.027344 0.508514 6 1 0 3.577898 -0.484482 2.106982 7 1 0 1.429996 -0.514673 3.230173 8 8 0 -0.664913 -1.241121 1.905667 9 1 0 -1.419214 -0.962352 2.424501 10 1 0 -0.351927 0.810395 2.051298 11 6 0 0.496580 1.415818 -0.589256 12 6 0 1.112220 2.459824 -0.020694 13 1 0 1.389215 3.332266 -0.605853 14 1 0 1.387862 2.484626 1.027358 15 1 0 0.288064 1.469635 -1.658869 16 1 0 -1.079338 0.063693 -0.188446 17 1 0 0.449057 -0.732504 -0.445963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535171 0.000000 3 C 2.620895 1.512245 0.000000 4 C 3.097457 2.568606 1.337360 0.000000 5 H 2.836941 2.882185 2.129621 1.083539 0.000000 6 H 4.181670 3.539957 2.113589 1.086427 1.841079 7 H 3.553733 2.175986 1.089788 2.093804 3.080004 8 O 2.406244 1.447502 2.360371 3.487181 3.916772 9 H 2.976517 1.967616 2.984749 4.233112 4.715678 10 H 2.143322 1.100671 2.130826 3.242344 3.596519 11 C 1.514244 2.641777 3.380807 3.485899 2.921286 12 C 2.579435 3.145633 3.524808 3.513905 3.044833 13 H 3.547561 4.229838 4.554618 4.390309 3.805606 14 H 2.901907 2.903300 2.991615 3.080979 2.921784 15 H 2.184003 3.573700 4.371146 4.361325 3.630875 16 H 1.099960 2.118909 3.491530 4.145521 3.929725 17 H 1.098155 2.145686 2.843303 3.024029 2.621894 6 7 8 9 10 6 H 0.000000 7 H 2.424037 0.000000 8 O 4.314449 2.582767 0.000000 9 H 5.029941 2.994582 0.957012 0.000000 10 H 4.138035 2.514120 2.080357 2.102620 0.000000 11 C 4.513908 4.380194 3.825315 4.290535 2.838842 12 C 4.390389 4.417776 4.534982 4.909014 3.026135 13 H 5.168885 5.432835 5.607410 5.959368 4.056089 14 H 3.844145 3.721554 4.343558 4.659757 2.622664 15 H 5.368726 5.398539 4.578459 5.050077 3.822241 16 H 5.221048 4.279979 2.501919 2.827680 2.470454 17 H 4.045824 3.810993 2.651374 3.432612 3.042765 11 12 13 14 15 11 C 0.000000 12 C 1.338740 0.000000 13 H 2.114201 1.086413 0.000000 14 H 2.133114 1.083977 1.840074 0.000000 15 H 1.091076 2.084065 2.406402 3.074992 0.000000 16 H 2.114807 3.251540 4.117227 3.664174 2.451246 17 H 2.153620 3.288099 4.175143 3.660868 2.519222 16 17 16 H 0.000000 17 H 1.742480 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367978 -0.966683 -0.555501 2 6 0 0.745145 -0.418592 0.348548 3 6 0 1.093476 1.050319 0.259944 4 6 0 0.515698 2.001140 -0.482110 5 1 0 -0.359739 1.818675 -1.093969 6 1 0 0.897080 3.018421 -0.485213 7 1 0 1.961869 1.309914 0.865041 8 8 0 1.961963 -1.131595 0.022595 9 1 0 2.199188 -1.673879 0.774608 10 1 0 0.471576 -0.645591 1.390232 11 6 0 -1.811047 -0.587939 -0.296580 12 6 0 -2.318052 0.241881 0.623512 13 1 0 -3.390540 0.391312 0.711446 14 1 0 -1.701383 0.820290 1.301869 15 1 0 -2.510492 -1.103418 -0.956508 16 1 0 -0.305747 -2.062179 -0.478507 17 1 0 -0.100978 -0.741540 -1.596638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3814867 2.0441648 1.4590649 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.5346709104 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.37D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.019636 -0.004433 -0.016377 Ang= 2.97 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.810664822 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002084331 0.001099875 -0.000592770 2 6 -0.000780930 0.001519598 0.001824272 3 6 0.004723255 0.000150572 -0.003766020 4 6 -0.005158624 0.000757538 0.002187695 5 1 -0.000977280 -0.000176353 -0.002207109 6 1 -0.000021433 0.000249014 0.000720670 7 1 -0.000220865 -0.000435571 0.000143904 8 8 0.008257835 -0.001822317 -0.006007043 9 1 -0.008723387 0.003019207 0.004971856 10 1 0.000770275 0.001077838 0.000980966 11 6 0.002134040 0.001491244 0.003508143 12 6 -0.002076303 -0.005102868 -0.002057807 13 1 -0.000111848 -0.000067623 -0.000669760 14 1 -0.000600238 -0.000777918 0.002212043 15 1 -0.000471200 0.000343765 -0.000179618 16 1 0.000298524 -0.001266524 0.000143702 17 1 0.000873850 -0.000059477 -0.001213125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008723387 RMS 0.002700412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010450090 RMS 0.002507508 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.79D-04 DEPred=-1.52D-03 R= 1.18D-01 Trust test= 1.18D-01 RLast= 4.55D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00359 0.00601 0.01534 Eigenvalues --- 0.01675 0.03211 0.03291 0.03294 0.03296 Eigenvalues --- 0.03534 0.04393 0.04995 0.05235 0.08479 Eigenvalues --- 0.10368 0.13462 0.14917 0.15996 0.16000 Eigenvalues --- 0.16000 0.16020 0.16056 0.16488 0.18963 Eigenvalues --- 0.19726 0.21815 0.22017 0.24818 0.28490 Eigenvalues --- 0.28582 0.32605 0.34518 0.34672 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.34838 0.43681 0.64748 0.66415 0.84197 RFO step: Lambda=-1.19961012D-03 EMin= 1.93321575D-03 Quartic linear search produced a step of -0.46812. Iteration 1 RMS(Cart)= 0.12296047 RMS(Int)= 0.00410659 Iteration 2 RMS(Cart)= 0.00706812 RMS(Int)= 0.00023230 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00023206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90105 -0.00186 -0.00621 -0.00033 -0.00654 2.89452 R2 2.86151 -0.00503 -0.00140 -0.02276 -0.02416 2.83735 R3 2.07862 -0.00024 -0.00242 0.00431 0.00188 2.08050 R4 2.07521 0.00095 -0.00105 0.00312 0.00207 2.07728 R5 2.85773 -0.00274 -0.00597 -0.00755 -0.01352 2.84421 R6 2.73538 -0.00097 -0.00028 0.00637 0.00609 2.74147 R7 2.07997 0.00097 -0.00188 0.00499 0.00311 2.08308 R8 2.52724 -0.00579 -0.00304 -0.00520 -0.00824 2.51901 R9 2.05940 0.00024 -0.00035 0.00148 0.00113 2.06053 R10 2.04759 0.00199 0.00282 0.00275 0.00557 2.05316 R11 2.05305 0.00030 0.00006 0.00029 0.00035 2.05340 R12 1.80849 0.01045 0.00520 0.01207 0.01728 1.82577 R13 2.52985 -0.00614 -0.00357 -0.00483 -0.00841 2.52145 R14 2.06184 0.00028 -0.00061 0.00208 0.00148 2.06331 R15 2.05302 0.00028 0.00021 -0.00015 0.00007 2.05309 R16 2.04842 0.00197 0.00276 0.00309 0.00585 2.05427 A1 2.09556 -0.00713 -0.02811 -0.00501 -0.03295 2.06261 A2 1.84765 0.00153 0.00310 0.00050 0.00420 1.85185 A3 1.88475 0.00307 0.01247 0.00494 0.01724 1.90200 A4 1.86612 0.00279 0.00089 0.03611 0.03741 1.90354 A5 1.92041 0.00137 0.00598 -0.01074 -0.00491 1.91551 A6 1.83050 -0.00104 0.00923 -0.02896 -0.01958 1.81092 A7 2.07066 -0.00635 -0.01740 -0.02314 -0.04080 2.02986 A8 1.87660 0.00040 -0.00940 0.02584 0.01692 1.89351 A9 1.87914 0.00233 0.01527 -0.00848 0.00595 1.88509 A10 1.84589 0.00360 0.00461 0.02691 0.03229 1.87818 A11 1.88918 0.00100 0.01211 -0.02584 -0.01432 1.87486 A12 1.89702 -0.00077 -0.00583 0.00818 0.00228 1.89930 A13 2.24413 -0.00452 -0.01934 -0.00273 -0.02204 2.22208 A14 1.96318 0.00209 0.01010 -0.00045 0.00968 1.97286 A15 2.07486 0.00243 0.00874 0.00381 0.01258 2.08744 A16 2.14439 -0.00114 -0.00353 -0.00359 -0.00711 2.13728 A17 2.11255 -0.00003 -0.00284 0.00999 0.00716 2.11972 A18 2.02605 0.00117 0.00646 -0.00674 -0.00027 2.02578 A19 1.88656 0.00022 -0.01211 0.03103 0.01892 1.90548 A20 2.25683 -0.00494 -0.01904 -0.00591 -0.02487 2.23196 A21 1.97071 0.00259 0.00769 0.00680 0.01456 1.98527 A22 2.05529 0.00234 0.01072 -0.00033 0.01047 2.06576 A23 2.11151 -0.00002 -0.00209 0.00850 0.00642 2.11793 A24 2.14767 -0.00123 -0.00456 -0.00197 -0.00652 2.14115 A25 2.02368 0.00126 0.00680 -0.00692 -0.00011 2.02357 D1 -1.23044 0.00087 -0.02568 -0.07504 -0.10097 -1.33141 D2 2.96184 0.00007 -0.01333 -0.11598 -0.12908 2.83276 D3 0.92064 -0.00044 -0.00931 -0.13455 -0.14392 0.77672 D4 2.94197 0.00067 -0.01116 -0.12044 -0.13184 2.81013 D5 0.85107 -0.00013 0.00118 -0.16138 -0.15996 0.69111 D6 -1.19013 -0.00065 0.00520 -0.17995 -0.17479 -1.36492 D7 0.98900 -0.00020 -0.02900 -0.08986 -0.11904 0.86995 D8 -1.10191 -0.00100 -0.01666 -0.13080 -0.14716 -1.24906 D9 3.14008 -0.00152 -0.01263 -0.14936 -0.16199 2.97809 D10 0.05015 -0.00004 -0.04952 0.01253 -0.03676 0.01339 D11 -3.06182 0.00009 -0.03354 -0.01104 -0.04431 -3.10613 D12 2.15176 -0.00054 -0.06322 0.04042 -0.02299 2.12877 D13 -0.96021 -0.00040 -0.04725 0.01685 -0.03054 -0.99075 D14 -2.15280 0.00039 -0.04885 0.02033 -0.02862 -2.18142 D15 1.01842 0.00053 -0.03287 -0.00324 -0.03618 0.98224 D16 0.05490 0.00008 -0.05458 0.02116 -0.03304 0.02186 D17 -3.03702 -0.00003 -0.04513 0.00561 -0.03911 -3.07613 D18 2.16154 -0.00064 -0.07410 0.06159 -0.01255 2.14899 D19 -0.93038 -0.00076 -0.06464 0.04604 -0.01863 -0.94901 D20 -2.09120 0.00078 -0.07251 0.07234 -0.00053 -2.09173 D21 1.10007 0.00067 -0.06305 0.05680 -0.00660 1.09346 D22 -1.96325 -0.00211 -0.03048 0.08327 0.05315 -1.91011 D23 2.09135 0.00310 -0.00693 0.07911 0.07198 2.16332 D24 0.06623 0.00045 -0.02053 0.09131 0.07062 0.13685 D25 0.07098 -0.00072 -0.00696 0.01285 0.00589 0.07686 D26 -3.09250 -0.00040 0.00261 -0.00665 -0.00406 -3.09656 D27 -3.12304 -0.00063 -0.01699 0.02914 0.01216 -3.11088 D28 -0.00333 -0.00031 -0.00742 0.00963 0.00222 -0.00111 D29 -3.10536 0.00000 0.00689 -0.00907 -0.00221 -3.10757 D30 0.06488 -0.00053 -0.00302 0.00866 0.00561 0.07048 D31 0.00540 -0.00014 -0.00991 0.01556 0.00567 0.01107 D32 -3.10755 -0.00067 -0.01982 0.03328 0.01349 -3.09406 Item Value Threshold Converged? Maximum Force 0.010450 0.000450 NO RMS Force 0.002508 0.000300 NO Maximum Displacement 0.391555 0.001800 NO RMS Displacement 0.122556 0.001200 NO Predicted change in Energy=-1.182146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062490 0.107059 0.038791 2 6 0 0.130541 -0.036014 1.562288 3 6 0 1.495643 -0.274998 2.149384 4 6 0 2.654334 -0.353186 1.495005 5 1 0 2.733296 -0.176336 0.425920 6 1 0 3.584387 -0.571078 2.012937 7 1 0 1.474488 -0.433275 3.228013 8 8 0 -0.717868 -1.144013 1.958704 9 1 0 -1.495957 -0.799928 2.416567 10 1 0 -0.263366 0.891279 2.009578 11 6 0 0.515846 1.401217 -0.572770 12 6 0 0.999746 2.476955 0.050899 13 1 0 1.268600 3.375245 -0.497883 14 1 0 1.180660 2.502313 1.122511 15 1 0 0.403778 1.437657 -1.658249 16 1 0 -0.987685 -0.073184 -0.238242 17 1 0 0.602421 -0.731484 -0.423454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531713 0.000000 3 C 2.579631 1.505091 0.000000 4 C 3.008329 2.544535 1.333001 0.000000 5 H 2.713556 2.843476 2.124111 1.086487 0.000000 6 H 4.094005 3.523979 2.114032 1.086613 1.843583 7 H 3.529424 2.176844 1.090385 2.098039 3.082586 8 O 2.420786 1.450726 2.385618 3.494592 3.898250 9 H 2.984157 1.989686 3.049034 4.274783 4.715731 10 H 2.145969 1.102317 2.115150 3.213480 3.553556 11 C 1.501460 2.602415 3.343624 3.453514 2.898817 12 C 2.548530 3.058566 3.496112 3.582291 3.191519 13 H 3.524736 4.144414 4.514847 4.448939 3.951263 14 H 2.856921 2.781952 2.977774 3.234863 3.173496 15 H 2.183326 3.552214 4.315486 4.267919 3.517867 16 H 1.100955 2.119840 3.450856 4.043124 3.781197 17 H 1.099250 2.156274 2.761470 2.834421 2.360138 6 7 8 9 10 6 H 0.000000 7 H 2.438662 0.000000 8 O 4.340575 2.631106 0.000000 9 H 5.101488 3.101036 0.966155 0.000000 10 H 4.116273 2.501832 2.086042 2.131924 0.000000 11 C 4.471216 4.327852 3.795867 4.222383 2.745128 12 C 4.452019 4.334614 4.438618 4.750040 2.818908 13 H 5.219248 5.331934 5.514034 5.793864 3.847644 14 H 4.002061 3.624521 4.195154 4.443383 2.338274 15 H 5.256319 5.340633 4.583171 5.021942 3.767833 16 H 5.120503 4.266953 2.458872 2.799019 2.550985 17 H 3.854069 3.765984 2.754636 3.531797 3.050015 11 12 13 14 15 11 C 0.000000 12 C 1.334292 0.000000 13 H 2.114010 1.086448 0.000000 14 H 2.127996 1.087072 1.842667 0.000000 15 H 1.091857 2.087224 2.418391 3.077282 0.000000 16 H 2.132222 3.246027 4.129152 3.631329 2.497044 17 H 2.139674 3.267562 4.161077 3.630676 2.503867 16 17 16 H 0.000000 17 H 1.730925 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385428 -0.851782 -0.663518 2 6 0 0.705629 -0.430837 0.325696 3 6 0 1.103216 1.020600 0.302205 4 6 0 0.596698 1.984863 -0.466254 5 1 0 -0.241428 1.816305 -1.136766 6 1 0 0.985642 2.998956 -0.433606 7 1 0 1.926701 1.248452 0.979622 8 8 0 1.895900 -1.216350 0.059558 9 1 0 2.029524 -1.844530 0.781354 10 1 0 0.349206 -0.658963 1.343549 11 6 0 -1.807897 -0.491061 -0.345960 12 6 0 -2.266045 0.181809 0.711245 13 1 0 -3.328829 0.358185 0.851782 14 1 0 -1.608992 0.613414 1.462061 15 1 0 -2.528552 -0.856014 -1.080547 16 1 0 -0.304732 -1.945535 -0.759929 17 1 0 -0.122774 -0.481021 -1.664467 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3495087 2.0674218 1.5083332 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.9068108054 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.30D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999619 -0.023436 0.002281 0.014409 Ang= -3.16 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.811345144 A.U. after 12 cycles NFock= 12 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002344555 -0.005762696 -0.000498855 2 6 -0.005817507 0.003109891 0.001563568 3 6 0.001314661 -0.004152003 0.001756109 4 6 0.000065367 0.001616672 -0.000432631 5 1 -0.000439065 -0.001051338 -0.000002801 6 1 -0.000142690 0.000679666 0.000690593 7 1 0.000565315 -0.000870738 -0.000201455 8 8 0.006644937 -0.000291207 -0.000957365 9 1 -0.000383132 0.002736550 -0.000512733 10 1 -0.000941060 -0.000560546 -0.000096345 11 6 0.000045494 0.002487043 -0.001563660 12 6 0.001489721 -0.000413664 0.000537394 13 1 0.000117088 -0.000180801 -0.000556162 14 1 -0.000979964 -0.000020547 -0.000133597 15 1 -0.000671003 0.000857707 0.000386116 16 1 0.000549308 0.002124804 -0.000274404 17 1 0.000927085 -0.000308792 0.000296227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006644937 RMS 0.001916520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005930441 RMS 0.001203591 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.80D-04 DEPred=-1.18D-03 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 8.4853D-01 1.3966D+00 Trust test= 5.75D-01 RLast= 4.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00238 0.00338 0.00976 0.01538 Eigenvalues --- 0.01846 0.03277 0.03294 0.03296 0.03324 Eigenvalues --- 0.03610 0.04810 0.05039 0.05244 0.08176 Eigenvalues --- 0.10169 0.13541 0.15401 0.15908 0.16000 Eigenvalues --- 0.16000 0.16014 0.16061 0.17206 0.18707 Eigenvalues --- 0.20042 0.21754 0.21997 0.24530 0.28057 Eigenvalues --- 0.28535 0.34423 0.34649 0.34730 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34821 Eigenvalues --- 0.37348 0.40312 0.64506 0.64753 0.84702 RFO step: Lambda=-5.71792357D-04 EMin= 2.03323406D-03 Quartic linear search produced a step of -0.27747. Iteration 1 RMS(Cart)= 0.04699239 RMS(Int)= 0.00110284 Iteration 2 RMS(Cart)= 0.00157362 RMS(Int)= 0.00003318 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00003317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89452 0.00172 0.00181 0.00500 0.00681 2.90133 R2 2.83735 0.00289 0.00670 0.00428 0.01099 2.84834 R3 2.08050 -0.00080 -0.00052 -0.00123 -0.00175 2.07876 R4 2.07728 0.00057 -0.00057 0.00144 0.00087 2.07815 R5 2.84421 0.00254 0.00375 0.00769 0.01144 2.85565 R6 2.74147 -0.00593 -0.00169 -0.00706 -0.00875 2.73273 R7 2.08308 -0.00017 -0.00086 0.00042 -0.00045 2.08263 R8 2.51901 -0.00065 0.00229 -0.00374 -0.00146 2.51755 R9 2.06053 -0.00008 -0.00031 0.00020 -0.00012 2.06041 R10 2.05316 -0.00020 -0.00155 0.00030 -0.00124 2.05192 R11 2.05340 0.00007 -0.00010 0.00060 0.00050 2.05390 R12 1.82577 0.00104 -0.00479 0.01324 0.00845 1.83422 R13 2.52145 -0.00034 0.00233 -0.00350 -0.00117 2.52028 R14 2.06331 -0.00029 -0.00041 -0.00009 -0.00050 2.06281 R15 2.05309 0.00016 -0.00002 0.00066 0.00065 2.05373 R16 2.05427 -0.00029 -0.00162 0.00012 -0.00150 2.05276 A1 2.06261 -0.00050 0.00914 -0.00431 0.00482 2.06743 A2 1.85185 0.00083 -0.00116 0.00489 0.00365 1.85550 A3 1.90200 -0.00005 -0.00478 -0.00006 -0.00479 1.89721 A4 1.90354 -0.00096 -0.01038 -0.00367 -0.01409 1.88945 A5 1.91551 0.00025 0.00136 -0.00064 0.00073 1.91624 A6 1.81092 0.00058 0.00543 0.00519 0.01063 1.82155 A7 2.02986 0.00132 0.01132 -0.00364 0.00768 2.03754 A8 1.89351 0.00046 -0.00469 0.00139 -0.00339 1.89012 A9 1.88509 -0.00038 -0.00165 0.00201 0.00048 1.88557 A10 1.87818 -0.00239 -0.00896 -0.00878 -0.01781 1.86036 A11 1.87486 0.00067 0.00397 0.00571 0.00977 1.88463 A12 1.89930 0.00031 -0.00063 0.00385 0.00326 1.90256 A13 2.22208 -0.00033 0.00612 -0.00246 0.00364 2.22572 A14 1.97286 0.00088 -0.00269 0.00550 0.00279 1.97565 A15 2.08744 -0.00054 -0.00349 -0.00252 -0.00603 2.08140 A16 2.13728 0.00009 0.00197 -0.00148 0.00049 2.13777 A17 2.11972 -0.00069 -0.00199 -0.00220 -0.00419 2.11553 A18 2.02578 0.00061 0.00007 0.00381 0.00388 2.02966 A19 1.90548 -0.00454 -0.00525 -0.00975 -0.01500 1.89048 A20 2.23196 -0.00030 0.00690 -0.00354 0.00336 2.23532 A21 1.98527 0.00072 -0.00404 0.00622 0.00218 1.98744 A22 2.06576 -0.00042 -0.00290 -0.00268 -0.00558 2.06018 A23 2.11793 -0.00049 -0.00178 -0.00168 -0.00348 2.11445 A24 2.14115 -0.00009 0.00181 -0.00187 -0.00009 2.14106 A25 2.02357 0.00059 0.00003 0.00388 0.00389 2.02746 D1 -1.33141 -0.00109 0.02802 -0.03974 -0.01172 -1.34313 D2 2.83276 0.00077 0.03582 -0.02678 0.00901 2.84177 D3 0.77672 0.00037 0.03993 -0.03320 0.00673 0.78345 D4 2.81013 -0.00016 0.03658 -0.03593 0.00066 2.81079 D5 0.69111 0.00171 0.04438 -0.02297 0.02139 0.71250 D6 -1.36492 0.00130 0.04850 -0.02940 0.01911 -1.34581 D7 0.86995 -0.00120 0.03303 -0.04421 -0.01115 0.85880 D8 -1.24906 0.00067 0.04083 -0.03124 0.00958 -1.23948 D9 2.97809 0.00026 0.04495 -0.03767 0.00730 2.98538 D10 0.01339 0.00022 0.01020 0.04146 0.05161 0.06500 D11 -3.10613 0.00021 0.01229 0.04178 0.05402 -3.05211 D12 2.12877 0.00017 0.00638 0.04185 0.04825 2.17703 D13 -0.99075 0.00016 0.00847 0.04216 0.05067 -0.94009 D14 -2.18142 0.00048 0.00794 0.04570 0.05367 -2.12775 D15 0.98224 0.00047 0.01004 0.04601 0.05608 1.03832 D16 0.02186 0.00088 0.00917 0.06430 0.07340 0.09527 D17 -3.07613 0.00052 0.01085 0.05023 0.06100 -3.01513 D18 2.14899 0.00051 0.00348 0.05679 0.06033 2.20932 D19 -0.94901 0.00015 0.00517 0.04273 0.04793 -0.90108 D20 -2.09173 -0.00001 0.00015 0.05973 0.05992 -2.03181 D21 1.09346 -0.00037 0.00183 0.04567 0.04752 1.14098 D22 -1.91011 0.00059 -0.01475 0.09960 0.08484 -1.82527 D23 2.16332 0.00023 -0.01997 0.10893 0.08896 2.25229 D24 0.13685 0.00056 -0.01960 0.10490 0.08532 0.22217 D25 0.07686 -0.00115 -0.00163 -0.02603 -0.02765 0.04922 D26 -3.09656 -0.00087 0.00113 -0.02097 -0.01983 -3.11639 D27 -3.11088 -0.00073 -0.00337 -0.01097 -0.01437 -3.12524 D28 -0.00111 -0.00045 -0.00062 -0.00591 -0.00655 -0.00766 D29 -3.10757 -0.00022 0.00061 -0.00386 -0.00325 -3.11082 D30 0.07048 -0.00077 -0.00156 -0.01510 -0.01666 0.05382 D31 0.01107 -0.00021 -0.00157 -0.00409 -0.00566 0.00541 D32 -3.09406 -0.00075 -0.00374 -0.01533 -0.01907 -3.11313 Item Value Threshold Converged? Maximum Force 0.005930 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.159786 0.001800 NO RMS Displacement 0.047166 0.001200 NO Predicted change in Energy=-4.315343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046651 0.104969 0.045395 2 6 0 0.127779 -0.040385 1.571661 3 6 0 1.496414 -0.297416 2.158456 4 6 0 2.664005 -0.315058 1.517161 5 1 0 2.751109 -0.091781 0.458111 6 1 0 3.590762 -0.535293 2.040534 7 1 0 1.471771 -0.515185 3.226526 8 8 0 -0.706533 -1.153532 1.966659 9 1 0 -1.519811 -0.800169 2.361408 10 1 0 -0.268302 0.883288 2.023909 11 6 0 0.495365 1.402171 -0.577341 12 6 0 1.035527 2.461170 0.027172 13 1 0 1.293711 3.356619 -0.531956 14 1 0 1.262325 2.477682 1.089380 15 1 0 0.323889 1.457960 -1.653935 16 1 0 -1.006560 -0.061074 -0.225240 17 1 0 0.583251 -0.735735 -0.417898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535316 0.000000 3 C 2.593983 1.511143 0.000000 4 C 3.032006 2.551638 1.332230 0.000000 5 H 2.742834 2.850350 2.123138 1.085830 0.000000 6 H 4.117187 3.529451 2.111109 1.086876 1.845476 7 H 3.540501 2.184108 1.090323 2.093657 3.078977 8 O 2.417098 1.446097 2.371222 3.502229 3.918969 9 H 2.938876 1.978769 3.064566 4.295626 4.729177 10 H 2.149300 1.102080 2.127531 3.207998 3.538267 11 C 1.507274 2.614248 3.372725 3.469699 2.896970 12 C 2.555364 3.076886 3.516330 3.546752 3.105880 13 H 3.530115 4.162239 4.542177 4.422420 3.872429 14 H 2.863133 2.803650 2.983101 3.153903 3.035972 15 H 2.189787 3.562017 4.357807 4.321527 3.571252 16 H 1.100030 2.125089 3.464497 4.071058 3.819422 17 H 1.099711 2.156226 2.768319 2.872449 2.425217 6 7 8 9 10 6 H 0.000000 7 H 2.428395 0.000000 8 O 4.342167 2.596105 0.000000 9 H 5.127482 3.127173 0.970626 0.000000 10 H 4.111572 2.535719 2.084216 2.124667 0.000000 11 C 4.493163 4.370243 3.801066 4.188971 2.760241 12 C 4.422854 4.391454 4.456731 4.755496 2.859483 13 H 5.200108 5.398959 5.530416 5.793647 3.884546 14 H 3.924836 3.683547 4.222764 4.483598 2.399637 15 H 5.319269 5.387934 4.581523 4.961991 3.769281 16 H 5.147230 4.273526 2.467367 2.738692 2.548630 17 H 3.889626 3.757651 2.743029 3.485910 3.051033 11 12 13 14 15 11 C 0.000000 12 C 1.333675 0.000000 13 H 2.111701 1.086790 0.000000 14 H 2.126713 1.086276 1.844517 0.000000 15 H 1.091592 2.083022 2.409211 3.073479 0.000000 16 H 2.126226 3.255079 4.131094 3.649842 2.473606 17 H 2.145643 3.259269 4.155131 3.613735 2.531275 16 17 16 H 0.000000 17 H 1.737752 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381952 -0.879396 -0.641443 2 6 0 0.715562 -0.427100 0.332255 3 6 0 1.121843 1.027114 0.271011 4 6 0 0.570542 1.993502 -0.461792 5 1 0 -0.300056 1.825507 -1.088581 6 1 0 0.962601 3.007047 -0.444034 7 1 0 1.986502 1.258051 0.893777 8 8 0 1.907585 -1.200517 0.063731 9 1 0 2.003243 -1.866361 0.763456 10 1 0 0.371896 -0.641463 1.357205 11 6 0 -1.812550 -0.524686 -0.326092 12 6 0 -2.273426 0.211814 0.685763 13 1 0 -3.339189 0.374449 0.822912 14 1 0 -1.618458 0.698182 1.403021 15 1 0 -2.537705 -0.956903 -1.018127 16 1 0 -0.304839 -1.974776 -0.706728 17 1 0 -0.124793 -0.527087 -1.650953 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3534488 2.0674543 1.4925491 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.5528874517 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.29D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006945 -0.001595 -0.002140 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.811901480 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254085 -0.001652819 -0.000921968 2 6 -0.001662130 0.000770495 0.000513310 3 6 -0.000815412 -0.001165830 0.000519291 4 6 0.000324111 0.000919248 -0.000887492 5 1 -0.000174447 -0.000378752 -0.000441209 6 1 -0.000194142 0.000207114 0.000213423 7 1 -0.000507661 -0.000204300 -0.000309304 8 8 0.000199194 0.001384290 0.002544627 9 1 0.002162359 -0.000323438 -0.002381739 10 1 0.000044390 -0.000219836 0.000427583 11 6 -0.000361394 0.000045617 -0.000542627 12 6 0.000767234 0.000161175 0.000649627 13 1 0.000043170 -0.000153073 -0.000139094 14 1 -0.000277455 -0.000106847 0.000390528 15 1 -0.000348440 -0.000031138 0.000157262 16 1 0.000256052 0.000755586 0.000133283 17 1 0.000290486 -0.000007491 0.000074500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544627 RMS 0.000815841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002898699 RMS 0.000732419 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.56D-04 DEPred=-4.32D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.4270D+00 7.6455D-01 Trust test= 1.29D+00 RLast= 2.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00237 0.00316 0.01015 0.01533 Eigenvalues --- 0.01905 0.03266 0.03284 0.03294 0.03314 Eigenvalues --- 0.03615 0.04423 0.05041 0.05183 0.08257 Eigenvalues --- 0.10188 0.13344 0.15434 0.15917 0.16000 Eigenvalues --- 0.16001 0.16051 0.16225 0.16741 0.18079 Eigenvalues --- 0.19919 0.21757 0.22002 0.24874 0.28106 Eigenvalues --- 0.28695 0.34361 0.34612 0.34663 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.35218 0.45860 0.64740 0.67130 0.88299 RFO step: Lambda=-8.40423480D-04 EMin= 1.07148479D-03 Quartic linear search produced a step of 0.54484. Iteration 1 RMS(Cart)= 0.04535520 RMS(Int)= 0.02958838 Iteration 2 RMS(Cart)= 0.02664880 RMS(Int)= 0.00199769 Iteration 3 RMS(Cart)= 0.00190692 RMS(Int)= 0.00003440 Iteration 4 RMS(Cart)= 0.00000613 RMS(Int)= 0.00003420 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90133 0.00007 0.00371 0.00643 0.01014 2.91147 R2 2.84834 -0.00034 0.00599 0.00019 0.00618 2.85452 R3 2.07876 -0.00039 -0.00095 -0.00130 -0.00225 2.07650 R4 2.07815 0.00012 0.00047 0.00164 0.00211 2.08027 R5 2.85565 -0.00148 0.00623 -0.00009 0.00614 2.86179 R6 2.73273 -0.00213 -0.00477 -0.00944 -0.01420 2.71852 R7 2.08263 -0.00002 -0.00024 0.00100 0.00076 2.08339 R8 2.51755 0.00049 -0.00079 -0.00188 -0.00268 2.51487 R9 2.06041 -0.00025 -0.00006 -0.00067 -0.00073 2.05968 R10 2.05192 0.00034 -0.00068 0.00098 0.00031 2.05223 R11 2.05390 -0.00010 0.00027 0.00009 0.00036 2.05426 R12 1.83422 -0.00290 0.00460 0.00072 0.00532 1.83954 R13 2.52028 0.00055 -0.00063 -0.00145 -0.00208 2.51820 R14 2.06281 -0.00010 -0.00027 -0.00001 -0.00028 2.06253 R15 2.05373 -0.00004 0.00035 0.00027 0.00062 2.05435 R16 2.05276 0.00032 -0.00082 0.00085 0.00003 2.05279 A1 2.06743 -0.00206 0.00263 -0.00830 -0.00568 2.06174 A2 1.85550 0.00059 0.00199 0.00421 0.00616 1.86167 A3 1.89721 0.00071 -0.00261 0.00149 -0.00113 1.89608 A4 1.88945 0.00043 -0.00768 -0.00242 -0.01009 1.87936 A5 1.91624 0.00055 0.00040 0.00201 0.00242 1.91865 A6 1.82155 0.00002 0.00579 0.00462 0.01041 1.83196 A7 2.03754 -0.00136 0.00419 -0.01043 -0.00626 2.03128 A8 1.89012 0.00121 -0.00185 0.01586 0.01390 1.90403 A9 1.88557 0.00035 0.00026 0.00068 0.00085 1.88642 A10 1.86036 -0.00039 -0.00970 -0.01113 -0.02078 1.83958 A11 1.88463 0.00048 0.00533 0.00101 0.00635 1.89098 A12 1.90256 -0.00028 0.00178 0.00481 0.00656 1.90912 A13 2.22572 -0.00142 0.00198 -0.00504 -0.00314 2.22258 A14 1.97565 0.00022 0.00152 0.00100 0.00244 1.97810 A15 2.08140 0.00120 -0.00329 0.00442 0.00106 2.08246 A16 2.13777 -0.00001 0.00026 -0.00037 -0.00014 2.13763 A17 2.11553 -0.00026 -0.00228 -0.00200 -0.00431 2.11122 A18 2.02966 0.00027 0.00211 0.00257 0.00465 2.03431 A19 1.89048 -0.00143 -0.00817 -0.00812 -0.01630 1.87418 A20 2.23532 -0.00133 0.00183 -0.00586 -0.00403 2.23129 A21 1.98744 0.00050 0.00119 0.00601 0.00719 1.99464 A22 2.06018 0.00084 -0.00304 -0.00009 -0.00313 2.05705 A23 2.11445 -0.00007 -0.00190 -0.00051 -0.00246 2.11200 A24 2.14106 -0.00020 -0.00005 -0.00178 -0.00188 2.13918 A25 2.02746 0.00027 0.00212 0.00247 0.00454 2.03199 D1 -1.34313 0.00001 -0.00639 -0.03594 -0.04236 -1.38549 D2 2.84177 0.00049 0.00491 -0.02662 -0.02168 2.82008 D3 0.78345 -0.00003 0.00366 -0.04132 -0.03768 0.74577 D4 2.81079 0.00036 0.00036 -0.03051 -0.03016 2.78063 D5 0.71250 0.00085 0.01166 -0.02120 -0.00949 0.70301 D6 -1.34581 0.00033 0.01041 -0.03590 -0.02549 -1.37130 D7 0.85880 -0.00026 -0.00607 -0.03851 -0.04462 0.81418 D8 -1.23948 0.00022 0.00522 -0.02920 -0.02395 -1.26343 D9 2.98538 -0.00030 0.00397 -0.04390 -0.03994 2.94544 D10 0.06500 0.00020 0.02812 0.03181 0.05991 0.12491 D11 -3.05211 0.00014 0.02943 0.02865 0.05806 -2.99405 D12 2.17703 -0.00012 0.02629 0.02955 0.05587 2.23289 D13 -0.94009 -0.00017 0.02761 0.02639 0.05402 -0.88607 D14 -2.12775 0.00041 0.02924 0.03475 0.06398 -2.06377 D15 1.03832 0.00036 0.03056 0.03158 0.06213 1.10045 D16 0.09527 0.00002 0.03999 0.03655 0.07651 0.17177 D17 -3.01513 -0.00012 0.03324 0.02178 0.05497 -2.96016 D18 2.20932 0.00041 0.03287 0.04174 0.07469 2.28401 D19 -0.90108 0.00027 0.02611 0.02697 0.05315 -0.84793 D20 -2.03181 0.00012 0.03265 0.04210 0.07472 -1.95709 D21 1.14098 -0.00002 0.02589 0.02733 0.05318 1.19416 D22 -1.82527 -0.00000 0.04622 0.28602 0.33221 -1.49306 D23 2.25229 0.00115 0.04847 0.29602 0.34449 2.59678 D24 0.22217 0.00094 0.04648 0.29834 0.34487 0.56704 D25 0.04922 -0.00048 -0.01506 -0.03284 -0.04789 0.00133 D26 -3.11639 -0.00026 -0.01080 -0.02270 -0.03349 3.13331 D27 -3.12524 -0.00035 -0.00783 -0.01735 -0.02519 3.13275 D28 -0.00766 -0.00013 -0.00357 -0.00721 -0.01079 -0.01845 D29 -3.11082 -0.00013 -0.00177 -0.00802 -0.00979 -3.12061 D30 0.05382 -0.00027 -0.00908 -0.01781 -0.02689 0.02693 D31 0.00541 -0.00008 -0.00309 -0.00467 -0.00776 -0.00235 D32 -3.11313 -0.00022 -0.01039 -0.01446 -0.02486 -3.13799 Item Value Threshold Converged? Maximum Force 0.002899 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.407581 0.001800 NO RMS Displacement 0.064426 0.001200 NO Predicted change in Energy=-6.168755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042298 0.094033 0.067915 2 6 0 0.136375 -0.031170 1.600617 3 6 0 1.510773 -0.315381 2.169510 4 6 0 2.673195 -0.291738 1.521991 5 1 0 2.747411 -0.051509 0.465505 6 1 0 3.605391 -0.507002 2.038119 7 1 0 1.495090 -0.571433 3.228828 8 8 0 -0.690609 -1.125204 2.035014 9 1 0 -1.594251 -0.780582 2.145725 10 1 0 -0.235493 0.907182 2.044098 11 6 0 0.468288 1.396437 -0.567713 12 6 0 1.050990 2.440860 0.019987 13 1 0 1.294516 3.337312 -0.544721 14 1 0 1.312917 2.447558 1.074205 15 1 0 0.241802 1.471333 -1.632766 16 1 0 -1.009654 -0.078916 -0.198416 17 1 0 0.592313 -0.743549 -0.387897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540682 0.000000 3 C 2.596294 1.514393 0.000000 4 C 3.030640 2.551379 1.330813 0.000000 5 H 2.738046 2.847174 2.121917 1.085993 0.000000 6 H 4.115651 3.528724 2.107465 1.087068 1.848437 7 H 3.541867 2.188392 1.089937 2.092714 3.078081 8 O 2.427585 1.438580 2.349465 3.503289 3.928887 9 H 2.785774 1.963117 3.139769 4.340404 4.712187 10 H 2.154920 1.102482 2.135377 3.189118 3.508384 11 C 1.510545 2.617227 3.392562 3.475401 2.891105 12 C 2.554869 3.073409 3.525438 3.514920 3.047661 13 H 3.530188 4.158176 4.555873 4.397961 3.823031 14 H 2.857651 2.793823 2.978702 3.091053 2.945102 15 H 2.197515 3.566987 4.388615 4.355754 3.605533 16 H 1.098839 2.133584 3.466344 4.070439 3.815374 17 H 1.100829 2.160914 2.750859 2.860398 2.419021 6 7 8 9 10 6 H 0.000000 7 H 2.423904 0.000000 8 O 4.340253 2.551300 0.000000 9 H 5.207946 3.280378 0.973442 0.000000 10 H 4.092963 2.566087 2.082739 2.169124 0.000000 11 C 4.500539 4.397789 3.804720 4.044283 2.748860 12 C 4.391779 4.423550 4.450878 4.679076 2.846794 13 H 5.175901 5.436744 5.523567 5.704430 3.866321 14 H 3.861864 3.713474 4.207361 4.474445 2.389774 15 H 5.357513 5.420214 4.589554 4.766467 3.750388 16 H 5.146260 4.273443 2.486909 2.515767 2.569160 17 H 3.875584 3.731666 2.768040 3.346890 3.053649 11 12 13 14 15 11 C 0.000000 12 C 1.332574 0.000000 13 H 2.109544 1.087117 0.000000 14 H 2.124652 1.086291 1.847410 0.000000 15 H 1.091442 2.079990 2.402900 3.070504 0.000000 16 H 2.120698 3.262396 4.135183 3.660187 2.454950 17 H 2.151105 3.243026 4.143804 3.583319 2.564812 16 17 16 H 0.000000 17 H 1.744689 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380993 -0.879609 -0.643409 2 6 0 0.717203 -0.426680 0.337674 3 6 0 1.144280 1.023412 0.246982 4 6 0 0.561690 1.994342 -0.452266 5 1 0 -0.325302 1.826600 -1.055995 6 1 0 0.954395 3.007876 -0.436575 7 1 0 2.038018 1.247510 0.829198 8 8 0 1.910545 -1.192330 0.094310 9 1 0 1.834659 -2.018743 0.603106 10 1 0 0.361101 -0.620061 1.362984 11 6 0 -1.815053 -0.537557 -0.314449 12 6 0 -2.265280 0.234983 0.673595 13 1 0 -3.330926 0.391616 0.820869 14 1 0 -1.601542 0.743404 1.367128 15 1 0 -2.550429 -1.009079 -0.968769 16 1 0 -0.307065 -1.973552 -0.716007 17 1 0 -0.128345 -0.510277 -1.649186 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3609209 2.0770182 1.4904174 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.7561932560 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.27D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001428 -0.000663 0.001918 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.812794742 A.U. after 12 cycles NFock= 12 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001841084 0.001121547 -0.000200403 2 6 0.002471726 -0.002041739 -0.002106662 3 6 -0.003241815 0.001309922 0.000588686 4 6 0.001318811 -0.000218451 -0.001567893 5 1 0.000323265 0.000677128 -0.000001364 6 1 -0.000155209 -0.000350416 -0.000407042 7 1 -0.000969912 0.000540167 -0.000160732 8 8 -0.004079312 0.002409886 0.003185265 9 1 0.003340793 -0.002207233 -0.001738744 10 1 0.000340013 -0.000158972 0.001184116 11 6 -0.000726132 -0.001738679 -0.000472509 12 6 0.000286413 0.001535409 0.001225738 13 1 -0.000067913 -0.000084863 0.000336309 14 1 0.000670058 -0.000060870 0.000065381 15 1 0.000099567 -0.000909603 -0.000048575 16 1 -0.000621531 -0.000376268 -0.000093969 17 1 -0.000829905 0.000553036 0.000212397 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079312 RMS 0.001416025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004080145 RMS 0.000935420 Search for a local minimum. Step number 7 out of a maximum of 83 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 6 7 DE= -8.93D-04 DEPred=-6.17D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 1.4270D+00 1.9248D+00 Trust test= 1.45D+00 RLast= 6.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00030 0.00239 0.00266 0.01022 0.01531 Eigenvalues --- 0.01940 0.03282 0.03294 0.03296 0.03494 Eigenvalues --- 0.03731 0.04801 0.05074 0.05843 0.08405 Eigenvalues --- 0.10144 0.13388 0.15647 0.15952 0.16000 Eigenvalues --- 0.16001 0.16056 0.16162 0.17520 0.17990 Eigenvalues --- 0.19951 0.21764 0.22006 0.25249 0.28320 Eigenvalues --- 0.28725 0.34407 0.34540 0.34668 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.34828 Eigenvalues --- 0.38365 0.46957 0.64742 0.70557 0.86960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.14938063D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.07616373 RMS(Int)= 0.16476827 Iteration 2 RMS(Cart)= 0.03715052 RMS(Int)= 0.12425184 Iteration 3 RMS(Cart)= 0.03699590 RMS(Int)= 0.08374970 Iteration 4 RMS(Cart)= 0.03709567 RMS(Int)= 0.04329405 Iteration 5 RMS(Cart)= 0.03722710 RMS(Int)= 0.00468074 Iteration 6 RMS(Cart)= 0.00450189 RMS(Int)= 0.00022243 Iteration 7 RMS(Cart)= 0.00004921 RMS(Int)= 0.00021599 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91147 -0.00106 0.02028 0.00159 0.02187 2.93333 R2 2.85452 -0.00148 0.01236 -0.00364 0.00872 2.86324 R3 2.07650 0.00068 -0.00450 0.00383 -0.00068 2.07583 R4 2.08027 -0.00092 0.00423 -0.00217 0.00206 2.08232 R5 2.86179 -0.00342 0.01228 -0.00714 0.00514 2.86693 R6 2.71852 0.00071 -0.02841 -0.00726 -0.03567 2.68286 R7 2.08339 0.00023 0.00152 0.00314 0.00465 2.08804 R8 2.51487 0.00226 -0.00536 0.00209 -0.00327 2.51160 R9 2.05968 -0.00027 -0.00146 -0.00047 -0.00193 2.05775 R10 2.05223 0.00017 0.00062 -0.00009 0.00052 2.05275 R11 2.05426 -0.00026 0.00072 -0.00048 0.00024 2.05450 R12 1.83954 -0.00408 0.01064 0.00093 0.01157 1.85111 R13 2.51820 0.00219 -0.00416 0.00244 -0.00172 2.51648 R14 2.06253 -0.00004 -0.00057 0.00004 -0.00053 2.06200 R15 2.05435 -0.00026 0.00124 -0.00055 0.00069 2.05504 R16 2.05279 0.00022 0.00006 -0.00003 0.00003 2.05282 A1 2.06174 -0.00138 -0.01137 0.00105 -0.01037 2.05137 A2 1.86167 0.00018 0.01232 0.00394 0.01606 1.87772 A3 1.89608 0.00059 -0.00225 0.00023 -0.00208 1.89400 A4 1.87936 0.00074 -0.02017 0.00047 -0.01965 1.85972 A5 1.91865 0.00029 0.00483 0.00035 0.00519 1.92385 A6 1.83196 -0.00035 0.02081 -0.00701 0.01377 1.84573 A7 2.03128 -0.00119 -0.01253 0.00252 -0.00955 2.02173 A8 1.90403 0.00115 0.02781 0.01743 0.04463 1.94866 A9 1.88642 0.00059 0.00170 0.00240 0.00364 1.89006 A10 1.83958 0.00037 -0.04156 -0.00627 -0.04753 1.79205 A11 1.89098 -0.00025 0.01270 -0.00924 0.00350 1.89448 A12 1.90912 -0.00071 0.01313 -0.00789 0.00452 1.91364 A13 2.22258 -0.00093 -0.00627 0.00124 -0.00545 2.21713 A14 1.97810 -0.00059 0.00489 -0.00582 -0.00135 1.97675 A15 2.08246 0.00152 0.00212 0.00460 0.00629 2.08876 A16 2.13763 0.00018 -0.00028 0.00239 0.00200 2.13963 A17 2.11122 0.00014 -0.00862 0.00041 -0.00832 2.10290 A18 2.03431 -0.00031 0.00930 -0.00287 0.00632 2.04062 A19 1.87418 0.00087 -0.03260 0.00058 -0.03202 1.84216 A20 2.23129 -0.00073 -0.00806 0.00149 -0.00658 2.22471 A21 1.99464 -0.00046 0.01439 -0.00348 0.01089 2.00553 A22 2.05705 0.00119 -0.00626 0.00209 -0.00418 2.05287 A23 2.11200 0.00017 -0.00491 0.00049 -0.00458 2.10742 A24 2.13918 0.00010 -0.00376 0.00199 -0.00193 2.13725 A25 2.03199 -0.00027 0.00907 -0.00253 0.00638 2.03837 D1 -1.38549 0.00071 -0.08471 0.00244 -0.08244 -1.46793 D2 2.82008 0.00015 -0.04336 -0.00432 -0.04748 2.77261 D3 0.74577 0.00001 -0.07536 -0.00606 -0.08164 0.66413 D4 2.78063 0.00051 -0.06033 -0.00207 -0.06243 2.71820 D5 0.70301 -0.00004 -0.01898 -0.00883 -0.02746 0.67556 D6 -1.37130 -0.00018 -0.05098 -0.01057 -0.06162 -1.43292 D7 0.81418 0.00054 -0.08924 0.00398 -0.08540 0.72879 D8 -1.26343 -0.00001 -0.04789 -0.00278 -0.05043 -1.31386 D9 2.94544 -0.00015 -0.07989 -0.00452 -0.08459 2.86085 D10 0.12491 0.00012 0.11983 0.00040 0.12014 0.24505 D11 -2.99405 -0.00001 0.11612 -0.00479 0.11120 -2.88285 D12 2.23289 0.00002 0.11174 0.00673 0.11862 2.35152 D13 -0.88607 -0.00011 0.10803 0.00153 0.10968 -0.77639 D14 -2.06377 0.00016 0.12796 -0.00110 0.12685 -1.93692 D15 1.10045 0.00003 0.12425 -0.00630 0.11791 1.21836 D16 0.17177 -0.00040 0.15302 0.01688 0.16956 0.34133 D17 -2.96016 -0.00034 0.10994 0.01408 0.12376 -2.83641 D18 2.28401 0.00061 0.14938 0.03602 0.18562 2.46963 D19 -0.84793 0.00067 0.10630 0.03322 0.13982 -0.70811 D20 -1.95709 -0.00014 0.14944 0.01926 0.16870 -1.78839 D21 1.19416 -0.00008 0.10636 0.01647 0.12290 1.31706 D22 -1.49306 0.00036 0.66441 0.32551 0.98934 -0.50373 D23 2.59678 0.00089 0.68898 0.31613 1.00552 -2.68089 D24 0.56704 0.00133 0.68974 0.33399 1.02391 1.59095 D25 0.00133 0.00063 -0.09578 0.01286 -0.08297 -0.08164 D26 3.13331 0.00043 -0.06698 0.00369 -0.06335 3.06996 D27 3.13275 0.00056 -0.05038 0.01576 -0.03458 3.09817 D28 -0.01845 0.00036 -0.02159 0.00658 -0.01496 -0.03341 D29 -3.12061 0.00003 -0.01958 -0.00094 -0.02050 -3.14111 D30 0.02693 0.00047 -0.05378 0.00892 -0.04484 -0.01791 D31 -0.00235 0.00015 -0.01551 0.00435 -0.01118 -0.01353 D32 -3.13799 0.00059 -0.04971 0.01421 -0.03552 3.10967 Item Value Threshold Converged? Maximum Force 0.004080 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 1.009867 0.001800 NO RMS Displacement 0.171453 0.001200 NO Predicted change in Energy=-1.740304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005118 0.109707 0.128918 2 6 0 0.130227 0.034225 1.673417 3 6 0 1.503511 -0.338795 2.199331 4 6 0 2.659322 -0.257137 1.548260 5 1 0 2.723030 0.032399 0.503227 6 1 0 3.593842 -0.491814 2.051839 7 1 0 1.490889 -0.673187 3.235553 8 8 0 -0.699468 -0.978236 2.223049 9 1 0 -1.460719 -1.054674 1.611327 10 1 0 -0.152771 1.015708 2.094732 11 6 0 0.404968 1.401821 -0.547826 12 6 0 1.108814 2.403124 -0.023121 13 1 0 1.342400 3.286955 -0.612099 14 1 0 1.461768 2.391989 1.004185 15 1 0 0.064176 1.508870 -1.578861 16 1 0 -1.062783 -0.051909 -0.119846 17 1 0 0.539264 -0.740814 -0.312086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552254 0.000000 3 C 2.600716 1.517115 0.000000 4 C 3.041110 2.548898 1.329083 0.000000 5 H 2.754791 2.844639 2.121739 1.086270 0.000000 6 H 4.124556 3.523712 2.101107 1.087194 1.852380 7 H 3.535837 2.189087 1.088914 2.094109 3.079225 8 O 2.459904 1.419707 2.294028 3.500970 3.961396 9 H 2.381615 1.928903 3.105622 4.196997 4.462439 10 H 2.169576 1.104944 2.142169 3.134746 3.430745 11 C 1.515160 2.622922 3.432697 3.496831 2.890231 12 C 2.554157 3.073687 3.551506 3.456921 2.916003 13 H 3.529846 4.156103 4.590877 4.354540 3.707051 14 H 2.850729 2.789251 2.981157 2.957705 2.722022 15 H 2.208838 3.571589 4.445254 4.430852 3.685724 16 H 1.098480 2.155570 3.470842 4.083964 3.837669 17 H 1.101918 2.170304 2.720038 2.861727 2.455897 6 7 8 9 10 6 H 0.000000 7 H 2.420018 0.000000 8 O 4.324168 2.432258 0.000000 9 H 5.104845 3.390521 0.979567 0.000000 10 H 4.038758 2.618293 2.071510 2.496175 0.000000 11 C 4.529131 4.449588 3.816045 3.765248 2.728235 12 C 4.342981 4.497624 4.443958 4.607633 2.828749 13 H 5.142436 5.523513 5.513542 5.625907 3.836800 14 H 3.736259 3.791458 4.185091 4.559500 2.385410 15 H 5.444562 5.474985 4.606883 4.367420 3.712891 16 H 5.156926 4.262151 2.545435 2.039816 2.621503 17 H 3.870477 3.673678 2.831561 2.792482 3.058930 11 12 13 14 15 11 C 0.000000 12 C 1.331662 0.000000 13 H 2.106333 1.087481 0.000000 14 H 2.122733 1.086304 1.851374 0.000000 15 H 1.091161 2.076363 2.393756 3.066804 0.000000 16 H 2.109690 3.279082 4.144301 3.689097 2.415532 17 H 2.159743 3.208151 4.118004 3.521085 2.625168 16 17 16 H 0.000000 17 H 1.754451 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392575 -0.899508 -0.622884 2 6 0 0.712972 -0.430596 0.360671 3 6 0 1.197719 0.995511 0.179357 4 6 0 0.567725 1.980934 -0.451921 5 1 0 -0.367461 1.831404 -0.983945 6 1 0 0.984416 2.985059 -0.461622 7 1 0 2.153539 1.189626 0.663570 8 8 0 1.904901 -1.186606 0.207961 9 1 0 1.618007 -2.068015 -0.108838 10 1 0 0.330930 -0.543571 1.391293 11 6 0 -1.828064 -0.560182 -0.276560 12 6 0 -2.257322 0.310938 0.634598 13 1 0 -3.321261 0.469446 0.794359 14 1 0 -1.577762 0.881287 1.261462 15 1 0 -2.580156 -1.112805 -0.841890 16 1 0 -0.336666 -1.994666 -0.687389 17 1 0 -0.145529 -0.527505 -1.630259 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4044320 2.0846573 1.4840521 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3474198618 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 on. 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-5066/610423/Gau-10696.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999933 0.009271 -0.001923 0.006691 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.809792605 A.U. after 14 cycles NFock= 14 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003725010 0.002180061 0.004262612 2 6 0.013747982 -0.000162596 -0.001928699 3 6 -0.001347573 0.009331800 -0.001487725 4 6 0.003528875 -0.002346120 -0.001025069 5 1 0.000841800 0.002466883 0.000766664 6 1 0.000332033 -0.001972947 -0.001767286 7 1 -0.000955506 0.001468318 0.000557139 8 8 -0.019162449 -0.005883471 -0.011456670 9 1 0.003067591 -0.001604731 0.010631101 10 1 -0.000834397 -0.000349264 -0.000551100 11 6 -0.000434036 -0.003303554 0.000376598 12 6 -0.000540983 0.002674812 0.001959476 13 1 -0.000234844 -0.000021726 0.000919025 14 1 0.001693558 -0.000188980 -0.000625746 15 1 0.000572305 -0.002517715 -0.000234933 16 1 -0.002516605 -0.001062988 -0.000153531 17 1 -0.001482761 0.001292218 -0.000241856 ------------------------------------------------------------------- Cartesian Forces: Max 0.019162449 RMS 0.004562459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014426391 RMS 0.003135245 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 3.00D-03 DEPred=-1.74D-03 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.82D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00239 0.00318 0.01023 0.01529 Eigenvalues --- 0.01940 0.03287 0.03296 0.03301 0.03525 Eigenvalues --- 0.03768 0.04756 0.05098 0.05777 0.08623 Eigenvalues --- 0.10059 0.13306 0.15651 0.15988 0.16001 Eigenvalues --- 0.16007 0.16059 0.16165 0.17587 0.18332 Eigenvalues --- 0.20328 0.21763 0.22029 0.25344 0.28456 Eigenvalues --- 0.28888 0.34444 0.34646 0.34669 0.34805 Eigenvalues --- 0.34813 0.34813 0.34820 0.34822 0.34829 Eigenvalues --- 0.39115 0.47331 0.64752 0.69741 0.84702 RFO step: Lambda=-2.76603671D-04 EMin= 2.16508757D-03 Quartic linear search produced a step of -0.77498. Iteration 1 RMS(Cart)= 0.07346776 RMS(Int)= 0.10739188 Iteration 2 RMS(Cart)= 0.03628528 RMS(Int)= 0.06692748 Iteration 3 RMS(Cart)= 0.03638715 RMS(Int)= 0.02654196 Iteration 4 RMS(Cart)= 0.02377588 RMS(Int)= 0.00161769 Iteration 5 RMS(Cart)= 0.00155304 RMS(Int)= 0.00003758 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00003749 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93333 -0.00635 -0.01695 -0.00376 -0.02071 2.91263 R2 2.86324 -0.00365 -0.00676 -0.00103 -0.00779 2.85545 R3 2.07583 0.00261 0.00053 0.00144 0.00197 2.07779 R4 2.08232 -0.00163 -0.00159 -0.00149 -0.00308 2.07924 R5 2.86693 -0.00105 -0.00399 -0.00259 -0.00657 2.86036 R6 2.68286 0.01443 0.02764 0.00371 0.03135 2.71421 R7 2.08804 -0.00031 -0.00361 -0.00005 -0.00366 2.08438 R8 2.51160 0.00497 0.00253 0.00254 0.00507 2.51667 R9 2.05775 0.00009 0.00150 -0.00045 0.00104 2.05879 R10 2.05275 -0.00003 -0.00041 0.00007 -0.00033 2.05242 R11 2.05450 -0.00011 -0.00019 -0.00028 -0.00046 2.05404 R12 1.85111 -0.00890 -0.00897 -0.00788 -0.01685 1.83427 R13 2.51648 0.00323 0.00134 0.00206 0.00339 2.51987 R14 2.06200 -0.00020 0.00041 -0.00048 -0.00007 2.06192 R15 2.05504 -0.00057 -0.00053 -0.00046 -0.00099 2.05405 R16 2.05282 -0.00004 -0.00002 0.00001 -0.00001 2.05281 A1 2.05137 -0.00120 0.00804 -0.00435 0.00370 2.05507 A2 1.87772 -0.00014 -0.01244 0.00118 -0.01118 1.86654 A3 1.89400 0.00104 0.00161 0.00281 0.00444 1.89844 A4 1.85972 0.00113 0.01522 -0.00371 0.01149 1.87121 A5 1.92385 -0.00027 -0.00402 0.00229 -0.00175 1.92210 A6 1.84573 -0.00052 -0.01067 0.00228 -0.00837 1.83736 A7 2.02173 -0.00346 0.00740 -0.00123 0.00611 2.02784 A8 1.94866 -0.00369 -0.03459 0.00073 -0.03387 1.91479 A9 1.89006 0.00167 -0.00282 0.00077 -0.00207 1.88799 A10 1.79205 0.00793 0.03683 0.00546 0.04227 1.83433 A11 1.89448 -0.00100 -0.00271 0.00060 -0.00205 1.89243 A12 1.91364 -0.00131 -0.00350 -0.00671 -0.01015 1.90349 A13 2.21713 0.00203 0.00423 0.00026 0.00439 2.22153 A14 1.97675 -0.00213 0.00105 -0.00306 -0.00210 1.97465 A15 2.08876 0.00013 -0.00488 0.00317 -0.00180 2.08696 A16 2.13963 -0.00001 -0.00155 0.00097 -0.00056 2.13907 A17 2.10290 0.00130 0.00645 -0.00007 0.00640 2.10930 A18 2.04062 -0.00129 -0.00489 -0.00093 -0.00580 2.03482 A19 1.84216 0.01124 0.02481 0.00697 0.03178 1.87395 A20 2.22471 0.00008 0.00510 -0.00133 0.00377 2.22847 A21 2.00553 -0.00210 -0.00844 -0.00302 -0.01146 1.99407 A22 2.05287 0.00202 0.00324 0.00431 0.00755 2.06042 A23 2.10742 0.00039 0.00355 -0.00062 0.00292 2.11034 A24 2.13725 0.00045 0.00149 0.00088 0.00237 2.13962 A25 2.03837 -0.00083 -0.00494 -0.00021 -0.00516 2.03321 D1 -1.46793 0.00303 0.06389 0.01304 0.07695 -1.39098 D2 2.77261 -0.00221 0.03679 0.00620 0.04298 2.81559 D3 0.66413 0.00061 0.06327 0.01358 0.07689 0.74102 D4 2.71820 0.00246 0.04838 0.01989 0.06824 2.78644 D5 0.67556 -0.00277 0.02128 0.01305 0.03427 0.70983 D6 -1.43292 0.00005 0.04775 0.02043 0.06818 -1.36474 D7 0.72879 0.00263 0.06618 0.01525 0.08144 0.81023 D8 -1.31386 -0.00261 0.03908 0.00841 0.04748 -1.26638 D9 2.86085 0.00021 0.06556 0.01579 0.08139 2.94223 D10 0.24505 -0.00010 -0.09310 -0.02161 -0.11466 0.13039 D11 -2.88285 -0.00023 -0.08618 -0.01876 -0.10491 -2.98776 D12 2.35152 -0.00019 -0.09193 -0.02582 -0.11779 2.23372 D13 -0.77639 -0.00032 -0.08500 -0.02298 -0.10804 -0.88443 D14 -1.93692 -0.00033 -0.09831 -0.02402 -0.12231 -2.05923 D15 1.21836 -0.00046 -0.09138 -0.02118 -0.11255 1.10581 D16 0.34133 -0.00061 -0.13140 -0.01877 -0.15014 0.19119 D17 -2.83641 0.00029 -0.09591 -0.00677 -0.10271 -2.93911 D18 2.46963 -0.00153 -0.14385 -0.01467 -0.15851 2.31112 D19 -0.70811 -0.00063 -0.10836 -0.00268 -0.11108 -0.81919 D20 -1.78839 0.00040 -0.13074 -0.01939 -0.15009 -1.93847 D21 1.31706 0.00130 -0.09525 -0.00739 -0.10265 1.21441 D22 -0.50373 -0.00177 -0.76672 0.05158 -0.71515 -1.21888 D23 -2.68089 -0.00064 -0.77926 0.04917 -0.73019 2.87211 D24 1.59095 -0.00292 -0.79351 0.04855 -0.74484 0.84611 D25 -0.08164 0.00275 0.06430 0.01373 0.07807 -0.00357 D26 3.06996 0.00253 0.04909 0.01663 0.06577 3.13572 D27 3.09817 0.00183 0.02680 0.00116 0.02792 3.12609 D28 -0.03341 0.00162 0.01159 0.00406 0.01561 -0.01780 D29 -3.14111 0.00036 0.01589 0.00237 0.01827 -3.12285 D30 -0.01791 0.00143 0.03475 0.00546 0.04022 0.02231 D31 -0.01353 0.00047 0.00867 -0.00060 0.00806 -0.00547 D32 3.10967 0.00154 0.02753 0.00249 0.03001 3.13968 Item Value Threshold Converged? Maximum Force 0.014426 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.679979 0.001800 NO RMS Displacement 0.132607 0.001200 NO Predicted change in Energy=-5.020216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033034 0.091679 0.088389 2 6 0 0.141205 -0.017256 1.622020 3 6 0 1.519615 -0.308523 2.175414 4 6 0 2.675977 -0.282704 1.515291 5 1 0 2.740564 -0.039628 0.458719 6 1 0 3.611746 -0.506054 2.021167 7 1 0 1.509559 -0.573006 3.232242 8 8 0 -0.685370 -1.094353 2.090621 9 1 0 -1.609737 -0.823359 1.971156 10 1 0 -0.217652 0.929185 2.060308 11 6 0 0.460977 1.389395 -0.556617 12 6 0 1.058505 2.430271 0.024457 13 1 0 1.304059 3.322769 -0.545302 14 1 0 1.328212 2.437615 1.076716 15 1 0 0.221491 1.462361 -1.618629 16 1 0 -1.023693 -0.067340 -0.170428 17 1 0 0.572861 -0.752821 -0.365525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541295 0.000000 3 C 2.593407 1.513637 0.000000 4 C 3.026773 2.550866 1.331766 0.000000 5 H 2.735892 2.847883 2.123691 1.086095 0.000000 6 H 4.110973 3.527449 2.107089 1.086950 1.848717 7 H 3.536346 2.184963 1.089466 2.095883 3.080957 8 O 2.435509 1.436297 2.342366 3.505485 3.938600 9 H 2.660978 1.958953 3.177991 4.343669 4.671919 10 H 2.157017 1.103007 2.136181 3.184149 3.500675 11 C 1.511038 2.612926 3.386390 3.463372 2.875680 12 C 2.554347 3.063337 3.512867 3.492712 3.019653 13 H 3.529450 4.147925 4.542581 4.373516 3.791743 14 H 2.856167 2.780779 2.963958 3.067402 2.917771 15 H 2.197316 3.563358 4.383597 4.346402 3.594034 16 H 1.099521 2.138309 3.468366 4.071313 3.816573 17 H 1.100287 2.162804 2.747748 2.860346 2.426307 6 7 8 9 10 6 H 0.000000 7 H 2.427010 0.000000 8 O 4.337756 2.528401 0.000000 9 H 5.231355 3.373874 0.970652 0.000000 10 H 4.089710 2.571627 2.077110 2.239924 0.000000 11 C 4.490551 4.393859 3.806702 3.946362 2.742376 12 C 4.373545 4.417353 4.442196 4.636298 2.833112 13 H 5.154810 5.430390 5.515150 5.658016 3.851500 14 H 3.843397 3.707157 4.190144 4.479455 2.373290 15 H 5.349449 5.415975 4.595402 4.632976 3.743221 16 H 5.146150 4.272145 2.506304 2.345505 2.572731 17 H 3.871953 3.722051 2.780726 3.198248 3.055932 11 12 13 14 15 11 C 0.000000 12 C 1.333457 0.000000 13 H 2.109230 1.086957 0.000000 14 H 2.125709 1.086299 1.847979 0.000000 15 H 1.091122 2.082589 2.405224 3.072595 0.000000 16 H 2.115530 3.257543 4.129383 3.655355 2.446989 17 H 2.153631 3.243457 4.144564 3.581829 2.569195 16 17 16 H 0.000000 17 H 1.748409 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373259 -0.885001 -0.642561 2 6 0 0.718552 -0.422314 0.342051 3 6 0 1.139033 1.028148 0.239818 4 6 0 0.542140 1.994004 -0.456199 5 1 0 -0.349951 1.820161 -1.050803 6 1 0 0.933389 3.008084 -0.451113 7 1 0 2.040564 1.253642 0.808440 8 8 0 1.920722 -1.176781 0.121782 9 1 0 1.751278 -2.085163 0.418927 10 1 0 0.358591 -0.609537 1.367722 11 6 0 -1.808155 -0.545738 -0.312090 12 6 0 -2.255327 0.233851 0.672992 13 1 0 -3.320682 0.389932 0.821768 14 1 0 -1.589657 0.745751 1.362112 15 1 0 -2.542915 -1.025853 -0.960291 16 1 0 -0.304242 -1.980523 -0.705921 17 1 0 -0.120051 -0.519941 -1.649163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3641790 2.0881696 1.4953816 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.0639478003 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 on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.28D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001002 -0.000338 -0.001801 Ang= 0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.008016 0.001454 -0.008517 Ang= -1.35 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.813311559 A.U. after 12 cycles NFock= 12 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635033 0.002225687 0.000693223 2 6 0.001525636 -0.002204837 -0.002223283 3 6 -0.002850931 0.000859496 -0.000066603 4 6 0.000207623 -0.000770026 -0.000657642 5 1 0.000284092 0.000880341 0.000223793 6 1 -0.000042085 -0.000179313 -0.000380235 7 1 -0.000438425 0.000627173 0.000163299 8 8 -0.000370505 0.000171644 0.001273034 9 1 0.000634507 -0.000351881 -0.000214574 10 1 0.000485699 0.000423636 0.000850128 11 6 -0.000148215 -0.001312998 0.000180208 12 6 -0.000371567 0.000822018 0.000408684 13 1 -0.000088346 0.000084293 0.000369749 14 1 0.000777281 -0.000110492 -0.000173509 15 1 0.000355419 -0.000682923 -0.000235072 16 1 -0.000686016 -0.000886884 -0.000290522 17 1 -0.000909201 0.000405066 0.000079322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850931 RMS 0.000906591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121121 RMS 0.000588130 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 DE= -5.17D-04 DEPred=-5.02D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.2000D+00 1.4481D+00 Trust test= 1.03D+00 RLast= 4.83D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00238 0.00276 0.01023 0.01538 Eigenvalues --- 0.01947 0.03293 0.03297 0.03307 0.03483 Eigenvalues --- 0.03789 0.04984 0.05079 0.05794 0.08372 Eigenvalues --- 0.10096 0.13395 0.15660 0.15827 0.16000 Eigenvalues --- 0.16002 0.16053 0.16075 0.17554 0.18503 Eigenvalues --- 0.20243 0.21756 0.22031 0.25210 0.28364 Eigenvalues --- 0.28629 0.34431 0.34544 0.34678 0.34804 Eigenvalues --- 0.34813 0.34813 0.34818 0.34826 0.34829 Eigenvalues --- 0.39578 0.47128 0.64744 0.68605 0.82742 RFO step: Lambda=-1.51186944D-04 EMin= 1.98756081D-03 Quartic linear search produced a step of 0.20105. Iteration 1 RMS(Cart)= 0.01441759 RMS(Int)= 0.00046534 Iteration 2 RMS(Cart)= 0.00048001 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91263 -0.00103 0.00023 -0.00197 -0.00173 2.91089 R2 2.85545 -0.00112 0.00019 -0.00270 -0.00252 2.85293 R3 2.07779 0.00086 0.00026 0.00221 0.00247 2.08026 R4 2.07924 -0.00079 -0.00021 -0.00127 -0.00148 2.07776 R5 2.86036 -0.00312 -0.00029 -0.00850 -0.00878 2.85157 R6 2.71421 0.00033 -0.00087 -0.00314 -0.00401 2.71020 R7 2.08438 0.00054 0.00020 0.00206 0.00226 2.08664 R8 2.51667 0.00079 0.00036 0.00027 0.00063 2.51730 R9 2.05879 0.00001 -0.00018 0.00019 0.00001 2.05880 R10 2.05242 -0.00000 0.00004 -0.00012 -0.00008 2.05234 R11 2.05404 -0.00018 -0.00004 -0.00035 -0.00039 2.05365 R12 1.83427 -0.00068 -0.00106 0.00084 -0.00022 1.83405 R13 2.51987 0.00103 0.00034 0.00080 0.00113 2.52100 R14 2.06192 0.00011 -0.00012 0.00033 0.00021 2.06213 R15 2.05405 -0.00014 -0.00006 -0.00021 -0.00027 2.05378 R16 2.05281 0.00002 0.00000 -0.00013 -0.00013 2.05268 A1 2.05507 -0.00009 -0.00134 0.00342 0.00208 2.05714 A2 1.86654 -0.00009 0.00098 0.00161 0.00257 1.86911 A3 1.89844 0.00017 0.00047 -0.00104 -0.00057 1.89787 A4 1.87121 0.00051 -0.00164 0.00303 0.00138 1.87260 A5 1.92210 -0.00014 0.00069 -0.00124 -0.00054 1.92156 A6 1.83736 -0.00040 0.00109 -0.00685 -0.00577 1.83159 A7 2.02784 -0.00023 -0.00069 0.00089 0.00022 2.02806 A8 1.91479 0.00108 0.00216 0.00818 0.01033 1.92512 A9 1.88799 0.00025 0.00032 0.00277 0.00306 1.89105 A10 1.83433 -0.00051 -0.00106 -0.00770 -0.00876 1.82556 A11 1.89243 -0.00044 0.00029 -0.00628 -0.00599 1.88644 A12 1.90349 -0.00018 -0.00113 0.00197 0.00076 1.90426 A13 2.22153 -0.00054 -0.00021 -0.00047 -0.00069 2.22084 A14 1.97465 -0.00026 -0.00069 -0.00193 -0.00263 1.97202 A15 2.08696 0.00079 0.00090 0.00246 0.00336 2.09032 A16 2.13907 0.00006 0.00029 0.00061 0.00087 2.13994 A17 2.10930 0.00026 -0.00039 0.00095 0.00054 2.10984 A18 2.03482 -0.00032 0.00010 -0.00159 -0.00151 2.03331 A19 1.87395 0.00006 -0.00005 -0.00446 -0.00450 1.86944 A20 2.22847 -0.00004 -0.00057 0.00170 0.00113 2.22961 A21 1.99407 -0.00048 -0.00011 -0.00261 -0.00273 1.99134 A22 2.06042 0.00052 0.00068 0.00097 0.00165 2.06207 A23 2.11034 0.00028 -0.00033 0.00124 0.00089 2.11124 A24 2.13962 0.00007 0.00009 0.00062 0.00070 2.14032 A25 2.03321 -0.00035 0.00025 -0.00188 -0.00165 2.03157 D1 -1.39098 0.00051 -0.00110 0.00943 0.00833 -1.38265 D2 2.81559 0.00052 -0.00090 0.01266 0.01177 2.82736 D3 0.74102 -0.00002 -0.00095 0.00397 0.00301 0.74403 D4 2.78644 -0.00003 0.00117 0.00189 0.00306 2.78950 D5 0.70983 -0.00002 0.00137 0.00513 0.00651 0.71634 D6 -1.36474 -0.00056 0.00132 -0.00356 -0.00225 -1.36699 D7 0.81023 0.00041 -0.00079 0.00953 0.00873 0.81896 D8 -1.26638 0.00041 -0.00059 0.01276 0.01218 -1.25421 D9 2.94223 -0.00013 -0.00064 0.00407 0.00342 2.94565 D10 0.13039 0.00001 0.00110 -0.01619 -0.01509 0.11530 D11 -2.98776 -0.00013 0.00126 -0.01962 -0.01836 -3.00612 D12 2.23372 0.00024 0.00017 -0.00937 -0.00920 2.22452 D13 -0.88443 0.00010 0.00033 -0.01281 -0.01247 -0.89690 D14 -2.05923 -0.00003 0.00091 -0.01643 -0.01552 -2.07475 D15 1.10581 -0.00017 0.00108 -0.01987 -0.01879 1.08702 D16 0.19119 -0.00026 0.00390 0.00105 0.00495 0.19614 D17 -2.93911 -0.00033 0.00423 -0.00526 -0.00103 -2.94014 D18 2.31112 0.00060 0.00545 0.00630 0.01174 2.32285 D19 -0.81919 0.00052 0.00578 -0.00001 0.00576 -0.81343 D20 -1.93847 -0.00008 0.00374 0.00173 0.00548 -1.93299 D21 1.21441 -0.00015 0.00407 -0.00458 -0.00049 1.21392 D22 -1.21888 -0.00007 0.05513 0.01714 0.07224 -1.14663 D23 2.87211 -0.00010 0.05536 0.01613 0.07150 2.94361 D24 0.84611 0.00076 0.05611 0.02645 0.08256 0.92867 D25 -0.00357 0.00077 -0.00098 0.01262 0.01163 0.00806 D26 3.13572 0.00020 0.00049 -0.00230 -0.00182 3.13391 D27 3.12609 0.00084 -0.00134 0.01927 0.01793 -3.13916 D28 -0.01780 0.00027 0.00013 0.00435 0.00448 -0.01332 D29 -3.12285 0.00011 -0.00045 0.00217 0.00172 -3.12113 D30 0.02231 0.00061 -0.00093 0.01147 0.01054 0.03286 D31 -0.00547 0.00024 -0.00063 0.00568 0.00505 -0.00042 D32 3.13968 0.00074 -0.00111 0.01499 0.01388 -3.12962 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.067597 0.001800 NO RMS Displacement 0.014507 0.001200 NO Predicted change in Energy=-1.025556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027077 0.094808 0.094682 2 6 0 0.140135 -0.015647 1.626930 3 6 0 1.515485 -0.309121 2.174040 4 6 0 2.670241 -0.279635 1.510595 5 1 0 2.733929 -0.020668 0.457796 6 1 0 3.607759 -0.503910 2.012361 7 1 0 1.505517 -0.573193 3.230978 8 8 0 -0.677873 -1.090030 2.110074 9 1 0 -1.601075 -0.846874 1.935385 10 1 0 -0.210027 0.932931 2.070605 11 6 0 0.464533 1.386004 -0.553898 12 6 0 1.061256 2.429418 0.024821 13 1 0 1.313104 3.318028 -0.547983 14 1 0 1.331697 2.440172 1.076791 15 1 0 0.235688 1.449434 -1.618977 16 1 0 -1.031984 -0.058652 -0.163498 17 1 0 0.555890 -0.754835 -0.360701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540378 0.000000 3 C 2.588870 1.508988 0.000000 4 C 3.021809 2.546499 1.332100 0.000000 5 H 2.733539 2.845113 2.124454 1.086051 0.000000 6 H 4.105757 3.522979 2.107533 1.086743 1.847640 7 H 3.531057 2.179013 1.089472 2.098207 3.082988 8 O 2.441844 1.434177 2.329105 3.496567 3.938775 9 H 2.631697 1.953943 3.171605 4.329705 4.653831 10 H 2.159385 1.104202 2.128564 3.174881 3.489611 11 C 1.509706 2.612637 3.379290 3.449875 2.855243 12 C 2.554372 3.064892 3.510707 3.483580 2.998037 13 H 3.529311 4.149638 4.539447 4.361508 3.765266 14 H 2.857850 2.784514 2.965863 3.062227 2.899162 15 H 2.194347 3.562513 4.372342 4.325615 3.565865 16 H 1.100826 2.140407 3.466471 4.069139 3.817008 17 H 1.099504 2.161001 2.746707 2.863222 2.439834 6 7 8 9 10 6 H 0.000000 7 H 2.430895 0.000000 8 O 4.326630 2.508134 0.000000 9 H 5.220680 3.377036 0.970537 0.000000 10 H 4.079632 2.560853 2.076730 2.262963 0.000000 11 C 4.476308 4.387184 3.812163 3.930523 2.747422 12 C 4.363417 4.415029 4.445151 4.633827 2.835643 13 H 5.140819 5.427630 5.519080 5.657382 3.855596 14 H 3.837104 3.708248 4.191464 4.488096 2.374101 15 H 5.326634 5.406065 4.603183 4.613049 3.752126 16 H 5.143912 4.269207 2.521560 2.313108 2.578772 17 H 3.874054 3.719535 2.781952 3.151663 3.057194 11 12 13 14 15 11 C 0.000000 12 C 1.334057 0.000000 13 H 2.110172 1.086812 0.000000 14 H 2.126591 1.086230 1.846854 0.000000 15 H 1.091231 2.084227 2.408214 3.074079 0.000000 16 H 2.116367 3.256933 4.129073 3.656423 2.449436 17 H 2.151480 3.247074 4.146886 3.588360 2.558240 16 17 16 H 0.000000 17 H 1.744965 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369633 -0.891312 -0.637173 2 6 0 0.721881 -0.419799 0.342132 3 6 0 1.133347 1.028000 0.234343 4 6 0 0.525798 1.989301 -0.459397 5 1 0 -0.375858 1.812605 -1.038450 6 1 0 0.910173 3.005797 -0.458628 7 1 0 2.034891 1.257463 0.801366 8 8 0 1.933635 -1.156761 0.129050 9 1 0 1.752329 -2.079736 0.368192 10 1 0 0.366055 -0.599264 1.371910 11 6 0 -1.804081 -0.550709 -0.312274 12 6 0 -2.255891 0.225206 0.674403 13 1 0 -3.321563 0.381539 0.819533 14 1 0 -1.593775 0.740646 1.364200 15 1 0 -2.534490 -1.024823 -0.969924 16 1 0 -0.299157 -1.988278 -0.696471 17 1 0 -0.116210 -0.535977 -1.646342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3859438 2.0868682 1.4982190 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3329301921 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 on. 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-5066/610423/Gau-10696.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.000886 -0.000371 -0.002806 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.813404052 A.U. after 11 cycles NFock= 11 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417462 0.000768194 0.000870373 2 6 0.001558566 -0.000528196 -0.001064760 3 6 0.000180370 0.001158125 -0.000072566 4 6 0.000301189 -0.000192511 0.000026687 5 1 0.000062137 0.000276678 0.000105801 6 1 0.000065621 -0.000270110 -0.000218625 7 1 -0.000064363 0.000128999 0.000004879 8 8 -0.001947276 -0.000001981 -0.000273487 9 1 0.000006135 -0.000637323 0.000308520 10 1 -0.000088530 0.000140079 0.000107470 11 6 0.000090098 -0.000407901 0.000170113 12 6 -0.000221852 0.000113770 0.000053085 13 1 -0.000051708 0.000043572 0.000145297 14 1 0.000265477 -0.000071638 -0.000012554 15 1 0.000079483 -0.000274380 -0.000051766 16 1 -0.000378372 -0.000298382 -0.000090057 17 1 -0.000274438 0.000053006 -0.000008411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947276 RMS 0.000490869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597529 RMS 0.000357514 Search for a local minimum. Step number 10 out of a maximum of 83 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 9 10 DE= -9.25D-05 DEPred=-1.03D-04 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.0182D+00 4.3004D-01 Trust test= 9.02D-01 RLast= 1.43D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00217 0.00235 0.00298 0.01039 0.01543 Eigenvalues --- 0.01947 0.03284 0.03297 0.03325 0.03380 Eigenvalues --- 0.03708 0.04646 0.05076 0.05526 0.08489 Eigenvalues --- 0.10120 0.13381 0.15575 0.15903 0.15999 Eigenvalues --- 0.16001 0.16048 0.16062 0.17552 0.19309 Eigenvalues --- 0.20752 0.21750 0.22193 0.25218 0.27930 Eigenvalues --- 0.30745 0.34378 0.34588 0.34719 0.34803 Eigenvalues --- 0.34812 0.34813 0.34821 0.34828 0.34882 Eigenvalues --- 0.39645 0.47381 0.64787 0.67226 0.80904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-3.34547767D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04729 -0.04729 Iteration 1 RMS(Cart)= 0.00367208 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91089 -0.00107 -0.00008 -0.00284 -0.00292 2.90797 R2 2.85293 -0.00059 -0.00012 -0.00103 -0.00114 2.85179 R3 2.08026 0.00043 0.00012 0.00090 0.00101 2.08127 R4 2.07776 -0.00017 -0.00007 -0.00018 -0.00025 2.07751 R5 2.85157 0.00023 -0.00042 0.00121 0.00079 2.85237 R6 2.71020 0.00160 -0.00019 0.00225 0.00207 2.71227 R7 2.08664 0.00019 0.00011 0.00065 0.00075 2.08739 R8 2.51730 0.00041 0.00003 0.00022 0.00025 2.51756 R9 2.05880 -0.00003 0.00000 -0.00002 -0.00002 2.05879 R10 2.05234 -0.00003 -0.00000 -0.00019 -0.00020 2.05214 R11 2.05365 0.00001 -0.00002 0.00006 0.00004 2.05369 R12 1.83405 -0.00022 -0.00001 0.00058 0.00057 1.83462 R13 2.52100 0.00014 0.00005 -0.00003 0.00002 2.52102 R14 2.06213 0.00002 0.00001 0.00006 0.00007 2.06220 R15 2.05378 -0.00005 -0.00001 -0.00005 -0.00006 2.05371 R16 2.05268 0.00005 -0.00001 0.00002 0.00001 2.05269 A1 2.05714 -0.00020 0.00010 0.00083 0.00092 2.05807 A2 1.86911 -0.00002 0.00012 -0.00001 0.00011 1.86922 A3 1.89787 0.00012 -0.00003 -0.00013 -0.00016 1.89771 A4 1.87260 0.00024 0.00007 0.00068 0.00075 1.87335 A5 1.92156 0.00001 -0.00003 0.00024 0.00021 1.92177 A6 1.83159 -0.00015 -0.00027 -0.00196 -0.00223 1.82936 A7 2.02806 -0.00024 0.00001 0.00156 0.00157 2.02963 A8 1.92512 -0.00055 0.00049 -0.00200 -0.00151 1.92361 A9 1.89105 0.00018 0.00014 -0.00109 -0.00094 1.89011 A10 1.82556 0.00099 -0.00041 0.00358 0.00316 1.82873 A11 1.88644 -0.00023 -0.00028 -0.00083 -0.00111 1.88532 A12 1.90426 -0.00014 0.00004 -0.00127 -0.00124 1.90302 A13 2.22084 0.00016 -0.00003 0.00105 0.00101 2.22185 A14 1.97202 -0.00016 -0.00012 -0.00048 -0.00061 1.97141 A15 2.09032 0.00000 0.00016 -0.00059 -0.00044 2.08988 A16 2.13994 -0.00008 0.00004 -0.00035 -0.00031 2.13963 A17 2.10984 0.00023 0.00003 0.00089 0.00091 2.11075 A18 2.03331 -0.00014 -0.00007 -0.00054 -0.00061 2.03270 A19 1.86944 0.00123 -0.00021 0.00314 0.00293 1.87237 A20 2.22961 -0.00016 0.00005 0.00010 0.00016 2.22977 A21 1.99134 -0.00014 -0.00013 -0.00090 -0.00103 1.99031 A22 2.06207 0.00031 0.00008 0.00077 0.00085 2.06292 A23 2.11124 0.00014 0.00004 0.00058 0.00062 2.11186 A24 2.14032 -0.00003 0.00003 -0.00015 -0.00012 2.14020 A25 2.03157 -0.00010 -0.00008 -0.00045 -0.00053 2.03104 D1 -1.38265 0.00047 0.00039 0.00800 0.00839 -1.37426 D2 2.82736 -0.00024 0.00056 0.00375 0.00431 2.83167 D3 0.74403 0.00014 0.00014 0.00714 0.00728 0.75131 D4 2.78950 0.00030 0.00014 0.00655 0.00669 2.79620 D5 0.71634 -0.00041 0.00031 0.00230 0.00261 0.71895 D6 -1.36699 -0.00002 -0.00011 0.00569 0.00558 -1.36141 D7 0.81896 0.00043 0.00041 0.00888 0.00930 0.82826 D8 -1.25421 -0.00028 0.00058 0.00464 0.00521 -1.24899 D9 2.94565 0.00010 0.00016 0.00802 0.00818 2.95383 D10 0.11530 0.00001 -0.00071 -0.00613 -0.00685 0.10845 D11 -3.00612 -0.00001 -0.00087 -0.00453 -0.00540 -3.01152 D12 2.22452 0.00004 -0.00044 -0.00504 -0.00547 2.21905 D13 -0.89690 0.00002 -0.00059 -0.00344 -0.00403 -0.90092 D14 -2.07475 -0.00000 -0.00073 -0.00685 -0.00759 -2.08234 D15 1.08702 -0.00002 -0.00089 -0.00525 -0.00614 1.08088 D16 0.19614 -0.00003 0.00023 -0.00616 -0.00593 0.19021 D17 -2.94014 0.00008 -0.00005 -0.00102 -0.00107 -2.94121 D18 2.32285 -0.00015 0.00056 -0.00509 -0.00454 2.31832 D19 -0.81343 -0.00004 0.00027 0.00005 0.00032 -0.81310 D20 -1.93299 0.00008 0.00026 -0.00516 -0.00490 -1.93789 D21 1.21392 0.00018 -0.00002 -0.00002 -0.00004 1.21388 D22 -1.14663 0.00007 0.00342 -0.00150 0.00192 -1.14471 D23 2.94361 0.00006 0.00338 -0.00452 -0.00114 2.94247 D24 0.92867 -0.00012 0.00390 -0.00480 -0.00090 0.92777 D25 0.00806 0.00031 0.00055 0.00685 0.00740 0.01547 D26 3.13391 0.00033 -0.00009 0.00733 0.00724 3.14115 D27 -3.13916 0.00020 0.00085 0.00140 0.00225 -3.13691 D28 -0.01332 0.00021 0.00021 0.00188 0.00209 -0.01123 D29 -3.12113 0.00008 0.00008 0.00294 0.00302 -3.11811 D30 0.03286 0.00022 0.00050 0.00503 0.00553 0.03838 D31 -0.00042 0.00009 0.00024 0.00126 0.00150 0.00108 D32 -3.12962 0.00024 0.00066 0.00335 0.00401 -3.12562 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.014432 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-1.673509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024875 0.095846 0.095949 2 6 0 0.140057 -0.016354 1.626358 3 6 0 1.516699 -0.305359 2.173760 4 6 0 2.671657 -0.277110 1.510343 5 1 0 2.735634 -0.016050 0.458186 6 1 0 3.609171 -0.504297 2.010854 7 1 0 1.506814 -0.569642 3.230635 8 8 0 -0.678687 -1.092416 2.107758 9 1 0 -1.602949 -0.851694 1.933633 10 1 0 -0.212490 0.931339 2.071028 11 6 0 0.466430 1.384614 -0.553274 12 6 0 1.062506 2.428419 0.025431 13 1 0 1.315433 3.316825 -0.547149 14 1 0 1.333582 2.438942 1.077247 15 1 0 0.239897 1.445841 -1.619013 16 1 0 -1.035528 -0.054469 -0.160861 17 1 0 0.548253 -0.756207 -0.360887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538833 0.000000 3 C 2.589170 1.509408 0.000000 4 C 3.024080 2.547636 1.332234 0.000000 5 H 2.737144 2.846339 2.124311 1.085947 0.000000 6 H 4.107823 3.524297 2.108211 1.086765 1.847222 7 H 3.530619 2.178957 1.089462 2.098055 3.082683 8 O 2.440152 1.435270 2.333138 3.499491 3.941731 9 H 2.631487 1.957111 3.176216 4.333772 4.658171 10 H 2.157620 1.104600 2.128396 3.176951 3.491453 11 C 1.509101 2.611518 3.375764 3.447153 2.852052 12 C 2.553928 3.064439 3.506443 3.480548 2.993670 13 H 3.528997 4.149183 4.534762 4.357635 3.759751 14 H 2.857579 2.784690 2.960922 3.058587 2.894128 15 H 2.193129 3.560957 4.368300 4.321445 3.560981 16 H 1.101363 2.139534 3.468034 4.072556 3.821827 17 H 1.099372 2.159433 2.750561 2.870519 2.450174 6 7 8 9 10 6 H 0.000000 7 H 2.431468 0.000000 8 O 4.329088 2.512083 0.000000 9 H 5.224255 3.381182 0.970839 0.000000 10 H 4.082862 2.560007 2.077083 2.265273 0.000000 11 C 4.474321 4.384002 3.811570 3.932952 2.748336 12 C 4.362135 4.411247 4.445685 4.637351 2.837486 13 H 5.138636 5.423366 5.519643 5.661076 3.857453 14 H 3.835699 3.703872 4.193051 4.492761 2.377142 15 H 5.322685 5.402437 4.601670 4.614764 3.753101 16 H 5.147030 4.269795 2.520180 2.311805 2.574983 17 H 3.880442 3.721918 2.777162 3.146683 3.056264 11 12 13 14 15 11 C 0.000000 12 C 1.334067 0.000000 13 H 2.110517 1.086778 0.000000 14 H 2.126537 1.086236 1.846529 0.000000 15 H 1.091268 2.084788 2.409616 3.074445 0.000000 16 H 2.116796 3.255945 4.128178 3.655501 2.450274 17 H 2.151004 3.248928 4.148837 3.590814 2.554795 16 17 16 H 0.000000 17 H 1.743791 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366434 -0.895083 -0.633955 2 6 0 0.723396 -0.417734 0.341963 3 6 0 1.127462 1.032677 0.235422 4 6 0 0.518127 1.991523 -0.460404 5 1 0 -0.384096 1.812087 -1.037531 6 1 0 0.900876 3.008651 -0.463677 7 1 0 2.028383 1.265470 0.802059 8 8 0 1.937448 -1.152695 0.127693 9 1 0 1.761067 -2.076921 0.366907 10 1 0 0.369590 -0.599095 1.372531 11 6 0 -1.801056 -0.554534 -0.312598 12 6 0 -2.255418 0.220661 0.673486 13 1 0 -3.321388 0.375191 0.818103 14 1 0 -1.594878 0.739400 1.362329 15 1 0 -2.529143 -1.029584 -0.972206 16 1 0 -0.294021 -1.992706 -0.688538 17 1 0 -0.112442 -0.545989 -1.645013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3825538 2.0892535 1.4982044 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3256427644 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 on. 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-5066/610423/Gau-10696.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000393 -0.000024 -0.001453 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.813425954 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298123 0.000264876 0.000306557 2 6 0.000688576 0.000035967 -0.000378442 3 6 -0.000182251 0.000389390 -0.000082233 4 6 0.000111444 -0.000104883 -0.000034499 5 1 0.000023150 0.000129544 -0.000022381 6 1 0.000008147 -0.000071905 -0.000078400 7 1 -0.000065469 0.000079974 0.000023348 8 8 -0.001214547 -0.000003722 -0.000108454 9 1 0.000501765 -0.000347319 0.000225853 10 1 -0.000002105 -0.000030436 0.000076219 11 6 -0.000032734 -0.000197036 -0.000001201 12 6 -0.000067107 0.000067183 0.000054277 13 1 -0.000003919 0.000003511 0.000060394 14 1 0.000095365 -0.000027163 0.000024711 15 1 0.000034718 -0.000118261 -0.000014597 16 1 -0.000126987 -0.000067759 -0.000001513 17 1 -0.000066169 -0.000001962 -0.000049640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214547 RMS 0.000248695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708837 RMS 0.000162187 Search for a local minimum. Step number 11 out of a maximum of 83 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 9 10 11 DE= -2.19D-05 DEPred=-1.67D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 2.0182D+00 9.1979D-02 Trust test= 1.31D+00 RLast= 3.07D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00199 0.00235 0.00306 0.01050 0.01543 Eigenvalues --- 0.01924 0.03177 0.03296 0.03299 0.03329 Eigenvalues --- 0.03726 0.04665 0.05083 0.05419 0.08470 Eigenvalues --- 0.10149 0.13409 0.15465 0.15842 0.15998 Eigenvalues --- 0.16001 0.16046 0.16063 0.17442 0.19220 Eigenvalues --- 0.20498 0.21800 0.22128 0.25010 0.27344 Eigenvalues --- 0.30983 0.34356 0.34596 0.34685 0.34796 Eigenvalues --- 0.34812 0.34818 0.34820 0.34840 0.34878 Eigenvalues --- 0.35867 0.46108 0.64795 0.65153 0.78718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.07280281D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32619 -1.41902 0.09283 Iteration 1 RMS(Cart)= 0.00606590 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00003517 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90797 -0.00039 -0.00371 0.00153 -0.00218 2.90579 R2 2.85179 -0.00028 -0.00128 0.00047 -0.00082 2.85097 R3 2.08127 0.00013 0.00112 -0.00050 0.00062 2.08189 R4 2.07751 -0.00001 -0.00019 0.00012 -0.00007 2.07744 R5 2.85237 -0.00025 0.00187 -0.00300 -0.00113 2.85124 R6 2.71227 0.00071 0.00311 -0.00094 0.00217 2.71443 R7 2.08739 0.00001 0.00079 -0.00060 0.00019 2.08758 R8 2.51756 0.00019 0.00028 0.00004 0.00032 2.51788 R9 2.05879 0.00000 -0.00003 0.00006 0.00003 2.05882 R10 2.05214 0.00005 -0.00025 0.00036 0.00010 2.05224 R11 2.05369 -0.00001 0.00009 -0.00015 -0.00006 2.05363 R12 1.83462 -0.00060 0.00077 -0.00235 -0.00158 1.83304 R13 2.52102 0.00010 -0.00008 0.00025 0.00017 2.52119 R14 2.06220 0.00000 0.00007 -0.00007 0.00000 2.06220 R15 2.05371 -0.00003 -0.00006 -0.00004 -0.00010 2.05362 R16 2.05269 0.00005 0.00003 0.00006 0.00009 2.05278 A1 2.05807 -0.00013 0.00103 -0.00073 0.00030 2.05837 A2 1.86922 -0.00001 -0.00009 -0.00010 -0.00019 1.86903 A3 1.89771 0.00009 -0.00016 0.00059 0.00044 1.89815 A4 1.87335 0.00011 0.00086 -0.00078 0.00008 1.87343 A5 1.92177 -0.00001 0.00034 -0.00007 0.00026 1.92203 A6 1.82936 -0.00005 -0.00242 0.00132 -0.00110 1.82826 A7 2.02963 -0.00027 0.00206 -0.00201 0.00005 2.02968 A8 1.92361 -0.00006 -0.00296 0.00260 -0.00037 1.92324 A9 1.89011 0.00014 -0.00154 0.00234 0.00080 1.89091 A10 1.82873 0.00034 0.00501 -0.00372 0.00129 1.83002 A11 1.88532 -0.00005 -0.00092 0.00023 -0.00068 1.88464 A12 1.90302 -0.00010 -0.00171 0.00048 -0.00123 1.90179 A13 2.22185 -0.00008 0.00141 -0.00169 -0.00029 2.22156 A14 1.97141 -0.00004 -0.00056 0.00030 -0.00026 1.97115 A15 2.08988 0.00012 -0.00089 0.00143 0.00053 2.09041 A16 2.13963 -0.00003 -0.00049 0.00026 -0.00022 2.13941 A17 2.11075 0.00008 0.00116 -0.00062 0.00055 2.11130 A18 2.03270 -0.00005 -0.00067 0.00032 -0.00034 2.03236 A19 1.87237 0.00044 0.00430 -0.00268 0.00162 1.87399 A20 2.22977 -0.00016 0.00010 -0.00066 -0.00055 2.22921 A21 1.99031 -0.00002 -0.00111 0.00053 -0.00058 1.98973 A22 2.06292 0.00018 0.00097 0.00016 0.00113 2.06405 A23 2.11186 0.00006 0.00074 -0.00025 0.00048 2.11234 A24 2.14020 -0.00002 -0.00022 0.00007 -0.00015 2.14005 A25 2.03104 -0.00004 -0.00054 0.00018 -0.00036 2.03068 D1 -1.37426 0.00017 0.01036 -0.00204 0.00832 -1.36594 D2 2.83167 -0.00004 0.00462 0.00224 0.00687 2.83854 D3 0.75131 0.00003 0.00938 -0.00129 0.00809 0.75940 D4 2.79620 0.00012 0.00859 -0.00043 0.00816 2.80436 D5 0.71895 -0.00009 0.00286 0.00385 0.00671 0.72566 D6 -1.36141 -0.00002 0.00761 0.00032 0.00793 -1.35348 D7 0.82826 0.00014 0.01152 -0.00219 0.00932 0.83758 D8 -1.24899 -0.00007 0.00578 0.00209 0.00787 -1.24112 D9 2.95383 -0.00000 0.01054 -0.00144 0.00909 2.96293 D10 0.10845 0.00002 -0.00768 -0.00206 -0.00974 0.09870 D11 -3.01152 -0.00000 -0.00546 -0.00381 -0.00927 -3.02079 D12 2.21905 0.00000 -0.00641 -0.00332 -0.00973 2.20932 D13 -0.90092 -0.00002 -0.00418 -0.00507 -0.00925 -0.91017 D14 -2.08234 0.00000 -0.00862 -0.00223 -0.01085 -2.09319 D15 1.08088 -0.00002 -0.00640 -0.00397 -0.01037 1.07051 D16 0.19021 -0.00003 -0.00832 -0.00320 -0.01152 0.17869 D17 -2.94121 -0.00001 -0.00132 -0.00776 -0.00909 -2.95030 D18 2.31832 -0.00002 -0.00710 -0.00390 -0.01099 2.30732 D19 -0.81310 -0.00000 -0.00011 -0.00846 -0.00856 -0.82167 D20 -1.93789 0.00001 -0.00701 -0.00506 -0.01207 -1.94996 D21 1.21388 0.00003 -0.00001 -0.00963 -0.00964 1.20423 D22 -1.14471 -0.00009 -0.00416 -0.00493 -0.00910 -1.15381 D23 2.94247 0.00006 -0.00815 -0.00162 -0.00977 2.93270 D24 0.92777 -0.00001 -0.00886 -0.00023 -0.00908 0.91869 D25 0.01547 0.00012 0.00873 -0.00323 0.00551 0.02097 D26 3.14115 0.00009 0.00977 -0.00593 0.00385 -3.13819 D27 -3.13691 0.00009 0.00132 0.00161 0.00292 -3.13399 D28 -0.01123 0.00007 0.00235 -0.00109 0.00126 -0.00997 D29 -3.11811 0.00001 0.00385 -0.00256 0.00129 -3.11682 D30 0.03838 0.00007 0.00635 -0.00283 0.00352 0.04190 D31 0.00108 0.00002 0.00152 -0.00075 0.00077 0.00185 D32 -3.12562 0.00009 0.00402 -0.00102 0.00300 -3.12261 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.023874 0.001800 NO RMS Displacement 0.006056 0.001200 NO Predicted change in Energy=-5.370491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024518 0.096669 0.096093 2 6 0 0.139490 -0.016712 1.625270 3 6 0 1.516576 -0.300305 2.172739 4 6 0 2.670330 -0.278039 1.506667 5 1 0 2.732490 -0.021901 0.453136 6 1 0 3.608765 -0.503754 2.006048 7 1 0 1.508025 -0.557008 3.231509 8 8 0 -0.677114 -1.096583 2.105196 9 1 0 -1.602070 -0.856116 1.939252 10 1 0 -0.216954 0.928795 2.071731 11 6 0 0.470805 1.383483 -0.552767 12 6 0 1.061998 2.428679 0.028641 13 1 0 1.318606 3.316562 -0.543017 14 1 0 1.327257 2.440088 1.081978 15 1 0 0.252097 1.441477 -1.620320 16 1 0 -1.036861 -0.049535 -0.160456 17 1 0 0.543395 -0.757571 -0.361700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537678 0.000000 3 C 2.587717 1.508811 0.000000 4 C 3.021663 2.547059 1.332402 0.000000 5 H 2.733981 2.845623 2.124380 1.086001 0.000000 6 H 4.105516 3.523928 2.108657 1.086733 1.847045 7 H 3.529719 2.178259 1.089479 2.098537 3.083020 8 O 2.439801 1.436417 2.334715 3.497661 3.938229 9 H 2.636441 1.958627 3.176381 4.332979 4.657561 10 H 2.157287 1.104700 2.127443 3.179961 3.496125 11 C 1.508669 2.610394 3.370038 3.440906 2.846430 12 C 2.553270 3.062708 3.500164 3.478163 2.996011 13 H 3.528574 4.147589 4.527278 4.353104 3.759883 14 H 2.856696 2.782413 2.955563 3.061441 2.903707 15 H 2.192345 3.559894 4.361193 4.310758 3.548668 16 H 1.101688 2.138620 3.467956 4.071213 3.819066 17 H 1.099333 2.158717 2.753099 2.871341 2.448940 6 7 8 9 10 6 H 0.000000 7 H 2.432633 0.000000 8 O 4.327821 2.516854 0.000000 9 H 5.223163 3.381137 0.970003 0.000000 10 H 4.085663 2.555044 2.077264 2.263185 0.000000 11 C 4.467212 4.377451 3.812245 3.939895 2.750953 12 C 4.358363 4.401322 4.445680 4.640859 2.838941 13 H 5.131995 5.411790 5.520125 5.665973 3.859570 14 H 3.837368 3.692661 4.191959 4.492309 2.376595 15 H 5.310526 5.395511 4.602678 4.624653 3.756872 16 H 5.146056 4.270761 2.521688 2.319226 2.571388 17 H 3.881642 3.725840 2.773111 3.147556 3.056721 11 12 13 14 15 11 C 0.000000 12 C 1.334159 0.000000 13 H 2.110842 1.086727 0.000000 14 H 2.126573 1.086283 1.846318 0.000000 15 H 1.091268 2.085565 2.411217 3.074997 0.000000 16 H 2.116720 3.253077 4.126158 3.651153 2.452698 17 H 2.150788 3.251693 4.151191 3.594950 2.550449 16 17 16 H 0.000000 17 H 1.743279 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363345 -0.896995 -0.632510 2 6 0 0.724409 -0.416256 0.342239 3 6 0 1.119799 1.036160 0.238969 4 6 0 0.510518 1.990593 -0.463264 5 1 0 -0.387838 1.805616 -1.044759 6 1 0 0.887983 3.009660 -0.466717 7 1 0 2.015143 1.274286 0.812222 8 8 0 1.942525 -1.145813 0.124906 9 1 0 1.774761 -2.069193 0.370122 10 1 0 0.373888 -0.601810 1.373291 11 6 0 -1.798200 -0.556452 -0.314227 12 6 0 -2.254273 0.213656 0.675173 13 1 0 -3.320305 0.368514 0.818598 14 1 0 -1.594729 0.729622 1.367121 15 1 0 -2.524181 -1.027190 -0.979225 16 1 0 -0.290024 -1.995060 -0.683432 17 1 0 -0.108350 -0.552182 -1.644743 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3849769 2.0902928 1.5002764 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3866641621 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 on. 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-5066/610423/Gau-10696.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000035 -0.000013 -0.001644 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 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) = -309.813430493 A.U. after 9 cycles NFock= 9 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090135 0.000019068 -0.000036544 2 6 -0.000006127 0.000034679 0.000068043 3 6 0.000076260 0.000026552 -0.000021996 4 6 -0.000022595 0.000009356 0.000043223 5 1 0.000000234 -0.000015019 0.000006172 6 1 0.000007878 0.000005055 -0.000000325 7 1 0.000021221 -0.000024994 -0.000002980 8 8 0.000079999 -0.000012454 0.000019061 9 1 -0.000144862 0.000020114 -0.000038873 10 1 0.000016201 -0.000063127 -0.000037268 11 6 0.000017333 0.000006470 0.000005254 12 6 0.000010476 -0.000031812 -0.000030569 13 1 0.000003763 0.000007725 0.000000559 14 1 -0.000014284 0.000003135 -0.000002268 15 1 -0.000008972 0.000025574 0.000007595 16 1 0.000018870 -0.000007566 0.000022956 17 1 0.000034741 -0.000002758 -0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144862 RMS 0.000036441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149586 RMS 0.000028940 Search for a local minimum. Step number 12 out of a maximum of 83 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 9 10 11 12 DE= -4.54D-06 DEPred=-5.37D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 2.0182D+00 1.4034D-01 Trust test= 8.45D-01 RLast= 4.68D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00223 0.00235 0.00299 0.01054 0.01543 Eigenvalues --- 0.01929 0.03211 0.03298 0.03301 0.03331 Eigenvalues --- 0.03702 0.04573 0.05080 0.05321 0.08503 Eigenvalues --- 0.10153 0.13365 0.15447 0.15878 0.15997 Eigenvalues --- 0.16002 0.16046 0.16067 0.17514 0.19015 Eigenvalues --- 0.20340 0.21775 0.22105 0.25230 0.27353 Eigenvalues --- 0.31123 0.34017 0.34507 0.34643 0.34778 Eigenvalues --- 0.34813 0.34815 0.34818 0.34832 0.34876 Eigenvalues --- 0.35197 0.46479 0.64796 0.65543 0.78977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-5.46723137D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72809 0.36926 -0.09418 -0.00318 Iteration 1 RMS(Cart)= 0.00151744 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90579 0.00004 0.00030 -0.00005 0.00025 2.90604 R2 2.85097 0.00002 0.00010 -0.00004 0.00006 2.85103 R3 2.08189 -0.00002 -0.00006 -0.00001 -0.00008 2.08181 R4 2.07744 0.00002 -0.00001 0.00009 0.00008 2.07752 R5 2.85124 0.00008 0.00036 -0.00010 0.00025 2.85149 R6 2.71443 0.00002 -0.00040 0.00036 -0.00004 2.71440 R7 2.08758 -0.00007 0.00003 -0.00020 -0.00017 2.08741 R8 2.51788 -0.00004 -0.00006 -0.00001 -0.00007 2.51781 R9 2.05882 0.00000 -0.00001 0.00002 0.00001 2.05883 R10 2.05224 -0.00001 -0.00005 0.00003 -0.00001 2.05223 R11 2.05363 0.00001 0.00002 -0.00000 0.00002 2.05364 R12 1.83304 0.00015 0.00048 -0.00016 0.00032 1.83336 R13 2.52119 -0.00003 -0.00004 -0.00001 -0.00005 2.52114 R14 2.06220 -0.00000 0.00001 -0.00001 -0.00001 2.06219 R15 2.05362 0.00001 0.00002 0.00000 0.00002 2.05364 R16 2.05278 -0.00001 -0.00002 0.00001 -0.00002 2.05276 A1 2.05837 0.00004 0.00001 0.00012 0.00013 2.05850 A2 1.86903 -0.00003 0.00007 -0.00019 -0.00012 1.86891 A3 1.89815 -0.00001 -0.00014 0.00006 -0.00008 1.89807 A4 1.87343 0.00001 0.00006 0.00006 0.00012 1.87354 A5 1.92203 -0.00002 -0.00005 -0.00014 -0.00019 1.92184 A6 1.82826 0.00001 0.00006 0.00009 0.00016 1.82842 A7 2.02968 0.00003 0.00014 -0.00006 0.00008 2.02976 A8 1.92324 -0.00006 -0.00001 -0.00005 -0.00007 1.92317 A9 1.89091 -0.00001 -0.00030 0.00011 -0.00020 1.89072 A10 1.83002 0.00004 -0.00007 0.00028 0.00021 1.83023 A11 1.88464 -0.00001 0.00006 -0.00005 0.00001 1.88465 A12 1.90179 -0.00000 0.00022 -0.00025 -0.00003 1.90175 A13 2.22156 0.00004 0.00018 -0.00002 0.00015 2.22171 A14 1.97115 0.00001 0.00000 0.00004 0.00005 1.97120 A15 2.09041 -0.00004 -0.00018 -0.00002 -0.00020 2.09022 A16 2.13941 -0.00000 0.00003 -0.00003 0.00001 2.13941 A17 2.11130 0.00001 -0.00006 0.00007 0.00001 2.11131 A18 2.03236 -0.00001 0.00003 -0.00004 -0.00001 2.03234 A19 1.87399 0.00002 -0.00017 0.00025 0.00008 1.87407 A20 2.22921 0.00001 0.00017 -0.00009 0.00008 2.22929 A21 1.98973 0.00001 0.00005 0.00006 0.00011 1.98984 A22 2.06405 -0.00003 -0.00022 0.00003 -0.00019 2.06386 A23 2.11234 0.00001 -0.00007 0.00009 0.00002 2.11236 A24 2.14005 -0.00001 0.00003 -0.00005 -0.00002 2.14003 A25 2.03068 -0.00000 0.00004 -0.00004 0.00001 2.03068 D1 -1.36594 0.00002 -0.00142 0.00009 -0.00132 -1.36727 D2 2.83854 -0.00002 -0.00141 -0.00020 -0.00161 2.83693 D3 0.75940 0.00002 -0.00148 0.00007 -0.00141 0.75799 D4 2.80436 0.00000 -0.00156 0.00009 -0.00147 2.80289 D5 0.72566 -0.00003 -0.00155 -0.00021 -0.00176 0.72390 D6 -1.35348 0.00000 -0.00162 0.00006 -0.00156 -1.35504 D7 0.83758 0.00001 -0.00160 0.00005 -0.00156 0.83603 D8 -1.24112 -0.00003 -0.00159 -0.00025 -0.00184 -1.24296 D9 2.96293 0.00001 -0.00167 0.00002 -0.00164 2.96128 D10 0.09870 0.00001 0.00193 0.00061 0.00254 0.10124 D11 -3.02079 0.00001 0.00194 0.00057 0.00251 -3.01828 D12 2.20932 0.00000 0.00208 0.00048 0.00257 2.21189 D13 -0.91017 0.00000 0.00208 0.00045 0.00253 -0.90764 D14 -2.09319 0.00001 0.00216 0.00056 0.00272 -2.09047 D15 1.07051 0.00001 0.00216 0.00052 0.00269 1.07319 D16 0.17869 0.00001 0.00257 -0.00068 0.00189 0.18058 D17 -2.95030 0.00001 0.00236 -0.00059 0.00177 -2.94852 D18 2.30732 -0.00001 0.00259 -0.00057 0.00201 2.30934 D19 -0.82167 -0.00000 0.00238 -0.00048 0.00190 -0.81977 D20 -1.94996 0.00001 0.00282 -0.00074 0.00208 -1.94788 D21 1.20423 0.00001 0.00262 -0.00065 0.00197 1.20620 D22 -1.15381 0.00003 0.00289 0.00035 0.00324 -1.15057 D23 2.93270 0.00000 0.00277 0.00027 0.00304 2.93574 D24 0.91869 -0.00001 0.00264 0.00030 0.00294 0.92163 D25 0.02097 -0.00001 -0.00074 0.00018 -0.00056 0.02041 D26 -3.13819 -0.00000 -0.00035 -0.00004 -0.00039 -3.13858 D27 -3.13399 -0.00001 -0.00052 0.00008 -0.00044 -3.13443 D28 -0.00997 -0.00001 -0.00013 -0.00014 -0.00027 -0.01024 D29 -3.11682 0.00000 -0.00005 -0.00008 -0.00013 -3.11694 D30 0.04190 -0.00001 -0.00039 -0.00011 -0.00050 0.04140 D31 0.00185 -0.00000 -0.00005 -0.00004 -0.00009 0.00176 D32 -3.12261 -0.00001 -0.00038 -0.00008 -0.00046 -3.12307 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006398 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-2.711770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024479 0.096613 0.096256 2 6 0 0.139600 -0.016686 1.625562 3 6 0 1.516677 -0.301004 2.173046 4 6 0 2.670699 -0.277569 1.507552 5 1 0 2.733258 -0.020248 0.454340 6 1 0 3.608983 -0.503636 2.007077 7 1 0 1.507897 -0.559305 3.231432 8 8 0 -0.677847 -1.095822 2.105650 9 1 0 -1.602659 -0.855923 1.937097 10 1 0 -0.216192 0.929095 2.071736 11 6 0 0.469721 1.383722 -0.552811 12 6 0 1.062538 2.428393 0.027820 13 1 0 1.318225 3.316490 -0.543938 14 1 0 1.329781 2.439288 1.080652 15 1 0 0.248711 1.442552 -1.619841 16 1 0 -1.036761 -0.050568 -0.160133 17 1 0 0.544242 -0.757162 -0.361497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537812 0.000000 3 C 2.588012 1.508945 0.000000 4 C 3.022292 2.547243 1.332366 0.000000 5 H 2.734842 2.845845 2.124345 1.085994 0.000000 6 H 4.106117 3.524101 2.108637 1.086741 1.847038 7 H 3.529884 2.178414 1.089485 2.098392 3.082910 8 O 2.439841 1.436398 2.334997 3.498574 3.939457 9 H 2.635070 1.958785 3.177084 4.333658 4.658014 10 H 2.157190 1.104610 2.127497 3.179385 3.495208 11 C 1.508701 2.610638 3.371159 3.442280 2.847645 12 C 2.553321 3.063169 3.501121 3.478221 2.994839 13 H 3.528631 4.148006 4.528537 4.353741 3.759348 14 H 2.856742 2.783032 2.955919 3.059676 2.900229 15 H 2.192446 3.560045 4.362765 4.313401 3.551757 16 H 1.101648 2.138617 3.467923 4.071605 3.819887 17 H 1.099374 2.158806 2.752748 2.871441 2.449576 6 7 8 9 10 6 H 0.000000 7 H 2.432428 0.000000 8 O 4.328661 2.516488 0.000000 9 H 5.224003 3.382136 0.970174 0.000000 10 H 4.085201 2.555917 2.077153 2.264224 0.000000 11 C 4.468793 4.378774 3.812147 3.938326 2.750529 12 C 4.358742 4.403160 4.445943 4.640619 2.839126 13 H 5.133090 5.413980 5.520246 5.665344 3.859513 14 H 3.835860 3.694474 4.192635 4.493453 2.377596 15 H 5.313530 5.397020 4.602296 4.621943 3.755997 16 H 5.146358 4.270458 2.520942 2.316724 2.571831 17 H 3.881630 3.725173 2.773987 3.146819 3.056525 11 12 13 14 15 11 C 0.000000 12 C 1.334130 0.000000 13 H 2.110837 1.086738 0.000000 14 H 2.126529 1.086275 1.846324 0.000000 15 H 1.091264 2.085421 2.411031 3.074875 0.000000 16 H 2.116807 3.253864 4.126784 3.652322 2.452059 17 H 2.150707 3.250840 4.150540 3.593628 2.551374 16 17 16 H 0.000000 17 H 1.743385 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363662 -0.896858 -0.632457 2 6 0 0.724438 -0.416248 0.342180 3 6 0 1.120858 1.035981 0.238257 4 6 0 0.511278 1.991038 -0.462798 5 1 0 -0.387952 1.806857 -1.043181 6 1 0 0.889470 3.009843 -0.466495 7 1 0 2.017332 1.273436 0.810033 8 8 0 1.941939 -1.146980 0.125480 9 1 0 1.772556 -2.070815 0.368540 10 1 0 0.373558 -0.601029 1.373151 11 6 0 -1.798562 -0.556841 -0.313666 12 6 0 -2.254535 0.214851 0.674506 13 1 0 -3.320593 0.369185 0.818380 14 1 0 -1.594905 0.732407 1.365169 15 1 0 -2.524793 -1.029430 -0.977072 16 1 0 -0.289925 -1.994832 -0.683891 17 1 0 -0.109153 -0.551316 -1.644608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3840112 2.0902754 1.4997059 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3690531390 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 on. 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-5066/610423/Gau-10696.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000063 -0.000007 0.000185 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.813430759 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012396 -0.000002379 -0.000019101 2 6 0.000016427 0.000023401 0.000015437 3 6 -0.000030086 0.000000622 0.000000949 4 6 0.000001970 0.000007017 -0.000001007 5 1 0.000001461 -0.000000027 -0.000004205 6 1 -0.000000147 0.000000745 -0.000002549 7 1 0.000001068 -0.000002644 0.000000337 8 8 -0.000016396 -0.000006876 -0.000004214 9 1 0.000018277 0.000001281 0.000001599 10 1 0.000005177 -0.000011164 -0.000003950 11 6 -0.000007036 -0.000008276 0.000002170 12 6 0.000008256 0.000000979 0.000001350 13 1 0.000003161 -0.000000000 0.000002756 14 1 -0.000001864 -0.000000756 0.000006191 15 1 -0.000000564 -0.000001628 0.000001598 16 1 0.000008612 -0.000001788 0.000004584 17 1 0.000004078 0.000001494 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030086 RMS 0.000008626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026526 RMS 0.000007304 Search for a local minimum. Step number 13 out of a maximum of 83 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 9 10 11 12 13 DE= -2.67D-07 DEPred=-2.71D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.08D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 -1 1 1 1 0 1 0 0 Eigenvalues --- 0.00219 0.00235 0.00321 0.01060 0.01541 Eigenvalues --- 0.01925 0.03181 0.03296 0.03307 0.03333 Eigenvalues --- 0.03706 0.04624 0.05083 0.05371 0.08512 Eigenvalues --- 0.10149 0.13446 0.15464 0.15904 0.15974 Eigenvalues --- 0.16001 0.16027 0.16064 0.17406 0.19027 Eigenvalues --- 0.20644 0.21781 0.22108 0.25214 0.27321 Eigenvalues --- 0.31526 0.33908 0.34395 0.34624 0.34778 Eigenvalues --- 0.34805 0.34814 0.34819 0.34822 0.34885 Eigenvalues --- 0.35255 0.46784 0.64797 0.66360 0.80664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-7.16483762D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85953 0.09584 0.05675 -0.01508 0.00297 Iteration 1 RMS(Cart)= 0.00009560 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90604 0.00000 0.00003 -0.00000 0.00003 2.90607 R2 2.85103 -0.00001 0.00002 -0.00003 -0.00001 2.85102 R3 2.08181 -0.00001 -0.00001 -0.00001 -0.00002 2.08179 R4 2.07752 0.00000 -0.00001 0.00001 0.00000 2.07752 R5 2.85149 -0.00003 0.00005 -0.00009 -0.00004 2.85145 R6 2.71440 0.00000 -0.00005 0.00007 0.00002 2.71442 R7 2.08741 -0.00001 0.00002 -0.00006 -0.00004 2.08737 R8 2.51781 0.00001 -0.00000 0.00001 0.00001 2.51782 R9 2.05883 0.00000 -0.00000 0.00001 0.00000 2.05883 R10 2.05223 0.00000 -0.00000 0.00001 0.00000 2.05223 R11 2.05364 -0.00000 0.00000 -0.00000 -0.00000 2.05364 R12 1.83336 -0.00002 0.00003 -0.00005 -0.00002 1.83334 R13 2.52114 0.00001 -0.00000 0.00001 0.00001 2.52115 R14 2.06219 -0.00000 0.00000 -0.00001 -0.00000 2.06219 R15 2.05364 -0.00000 0.00000 -0.00000 -0.00000 2.05364 R16 2.05276 0.00000 -0.00000 0.00001 0.00000 2.05277 A1 2.05850 -0.00002 -0.00003 -0.00001 -0.00003 2.05846 A2 1.86891 0.00000 0.00002 -0.00002 0.00000 1.86891 A3 1.89807 0.00001 -0.00001 -0.00000 -0.00001 1.89806 A4 1.87354 0.00001 -0.00002 0.00006 0.00005 1.87359 A5 1.92184 0.00000 0.00002 -0.00004 -0.00002 1.92182 A6 1.82842 -0.00000 0.00002 0.00000 0.00002 1.82844 A7 2.02976 -0.00001 0.00000 0.00001 0.00002 2.02978 A8 1.92317 -0.00000 -0.00002 -0.00000 -0.00003 1.92315 A9 1.89072 0.00001 -0.00003 0.00004 0.00001 1.89073 A10 1.83023 0.00001 -0.00002 0.00003 0.00000 1.83024 A11 1.88465 -0.00000 0.00003 -0.00003 0.00000 1.88465 A12 1.90175 -0.00000 0.00004 -0.00005 -0.00000 1.90175 A13 2.22171 -0.00002 0.00001 -0.00003 -0.00002 2.22169 A14 1.97120 0.00001 0.00001 0.00002 0.00003 1.97123 A15 2.09022 0.00001 -0.00001 0.00000 -0.00001 2.09021 A16 2.13941 -0.00000 0.00000 0.00001 0.00001 2.13942 A17 2.11131 0.00000 -0.00002 0.00002 0.00001 2.11132 A18 2.03234 -0.00000 0.00001 -0.00003 -0.00002 2.03233 A19 1.87407 -0.00001 -0.00003 -0.00001 -0.00005 1.87402 A20 2.22929 -0.00002 0.00001 -0.00003 -0.00002 2.22927 A21 1.98984 0.00000 0.00001 -0.00000 0.00000 1.98984 A22 2.06386 0.00001 -0.00002 0.00004 0.00002 2.06388 A23 2.11236 0.00000 -0.00002 0.00004 0.00002 2.11238 A24 2.14003 -0.00000 0.00001 -0.00002 -0.00001 2.14002 A25 2.03068 -0.00000 0.00001 -0.00002 -0.00000 2.03068 D1 -1.36727 0.00001 -0.00011 0.00003 -0.00008 -1.36734 D2 2.83693 0.00001 -0.00006 -0.00001 -0.00007 2.83686 D3 0.75799 0.00000 -0.00008 0.00003 -0.00006 0.75794 D4 2.80289 0.00000 -0.00009 -0.00003 -0.00012 2.80277 D5 0.72390 0.00000 -0.00004 -0.00007 -0.00011 0.72378 D6 -1.35504 0.00000 -0.00006 -0.00004 -0.00010 -1.35514 D7 0.83603 0.00000 -0.00011 -0.00003 -0.00014 0.83589 D8 -1.24296 -0.00000 -0.00007 -0.00007 -0.00014 -1.24310 D9 2.96128 -0.00000 -0.00009 -0.00003 -0.00012 2.96116 D10 0.10124 0.00000 0.00004 0.00001 0.00005 0.10130 D11 -3.01828 -0.00000 0.00005 -0.00010 -0.00005 -3.01833 D12 2.21189 0.00000 0.00003 0.00004 0.00007 2.21196 D13 -0.90764 -0.00000 0.00005 -0.00008 -0.00003 -0.90767 D14 -2.09047 0.00001 0.00006 0.00006 0.00012 -2.09035 D15 1.07319 0.00000 0.00007 -0.00006 0.00001 1.07320 D16 0.18058 0.00000 0.00016 -0.00000 0.00016 0.18074 D17 -2.94852 0.00000 0.00015 0.00002 0.00016 -2.94836 D18 2.30934 0.00000 0.00012 0.00002 0.00014 2.30948 D19 -0.81977 -0.00000 0.00010 0.00004 0.00014 -0.81962 D20 -1.94788 0.00000 0.00017 -0.00004 0.00014 -1.94774 D21 1.20620 0.00000 0.00016 -0.00001 0.00014 1.20634 D22 -1.15057 -0.00001 -0.00024 -0.00001 -0.00025 -1.15082 D23 2.93574 0.00000 -0.00022 -0.00004 -0.00025 2.93549 D24 0.92163 0.00000 -0.00026 0.00001 -0.00025 0.92137 D25 0.02041 -0.00000 -0.00011 0.00006 -0.00005 0.02036 D26 -3.13858 -0.00000 -0.00002 0.00003 0.00000 -3.13858 D27 -3.13443 -0.00000 -0.00010 0.00004 -0.00006 -3.13448 D28 -0.01024 0.00000 -0.00001 0.00000 -0.00000 -0.01024 D29 -3.11694 -0.00000 -0.00001 -0.00010 -0.00011 -3.11706 D30 0.04140 -0.00000 -0.00005 -0.00008 -0.00013 0.04127 D31 0.00176 -0.00000 -0.00002 0.00001 -0.00000 0.00176 D32 -3.12307 -0.00000 -0.00006 0.00004 -0.00003 -3.12310 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-5.267266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1016 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4364 -DE/DX = 0.0 ! ! R7 R(2,10) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3324 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0895 -DE/DX = 0.0 ! ! R10 R(4,5) 1.086 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(8,9) 0.9702 -DE/DX = 0.0 ! ! R13 R(11,12) 1.3341 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,11) 117.9434 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.0806 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.7515 -DE/DX = 0.0 ! ! A4 A(11,1,16) 107.3461 -DE/DX = 0.0 ! ! A5 A(11,1,17) 110.1135 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.7606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2967 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.1897 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.3301 -DE/DX = 0.0 ! ! A10 A(3,2,8) 104.8647 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.9825 -DE/DX = 0.0 ! ! A12 A(8,2,10) 108.9624 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.2945 -DE/DX = 0.0 ! ! A14 A(2,3,7) 112.9412 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.7605 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.5793 -DE/DX = 0.0 ! ! A17 A(3,4,6) 120.969 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.4447 -DE/DX = 0.0 ! ! A19 A(2,8,9) 107.3763 -DE/DX = 0.0 ! ! A20 A(1,11,12) 127.7288 -DE/DX = 0.0 ! ! A21 A(1,11,15) 114.0093 -DE/DX = 0.0 ! ! A22 A(12,11,15) 118.2505 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.0294 -DE/DX = 0.0 ! ! A24 A(11,12,14) 122.6146 -DE/DX = 0.0 ! ! A25 A(13,12,14) 116.3496 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -78.3386 -DE/DX = 0.0 ! ! D2 D(11,1,2,8) 162.5442 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 43.4297 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 160.5936 -DE/DX = 0.0 ! ! D5 D(16,1,2,8) 41.4764 -DE/DX = 0.0 ! ! D6 D(16,1,2,10) -77.6381 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 47.9008 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -71.2164 -DE/DX = 0.0 ! ! D9 D(17,1,2,10) 169.6691 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 5.8008 -DE/DX = 0.0 ! ! D11 D(2,1,11,15) -172.9348 -DE/DX = 0.0 ! ! D12 D(16,1,11,12) 126.7317 -DE/DX = 0.0 ! ! D13 D(16,1,11,15) -52.0039 -DE/DX = 0.0 ! ! D14 D(17,1,11,12) -119.775 -DE/DX = 0.0 ! ! D15 D(17,1,11,15) 61.4894 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 10.3464 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -168.938 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 132.3153 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) -46.9691 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) -111.6053 -DE/DX = 0.0 ! ! D21 D(10,2,3,7) 69.1103 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) -65.9229 -DE/DX = 0.0 ! ! D23 D(3,2,8,9) 168.2058 -DE/DX = 0.0 ! ! D24 D(10,2,8,9) 52.8054 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.1696 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -179.8273 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.5895 -DE/DX = 0.0 ! ! D28 D(7,3,4,6) -0.5864 -DE/DX = 0.0 ! ! D29 D(1,11,12,13) -178.5877 -DE/DX = 0.0 ! ! D30 D(1,11,12,14) 2.3722 -DE/DX = 0.0 ! ! D31 D(15,11,12,13) 0.1011 -DE/DX = 0.0 ! ! D32 D(15,11,12,14) -178.9389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024479 0.096613 0.096256 2 6 0 0.139600 -0.016686 1.625562 3 6 0 1.516677 -0.301004 2.173046 4 6 0 2.670699 -0.277569 1.507552 5 1 0 2.733258 -0.020248 0.454340 6 1 0 3.608983 -0.503636 2.007077 7 1 0 1.507897 -0.559305 3.231432 8 8 0 -0.677847 -1.095822 2.105650 9 1 0 -1.602659 -0.855923 1.937097 10 1 0 -0.216192 0.929095 2.071736 11 6 0 0.469721 1.383722 -0.552811 12 6 0 1.062538 2.428393 0.027820 13 1 0 1.318225 3.316490 -0.543938 14 1 0 1.329781 2.439288 1.080652 15 1 0 0.248711 1.442552 -1.619841 16 1 0 -1.036761 -0.050568 -0.160133 17 1 0 0.544242 -0.757162 -0.361497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537812 0.000000 3 C 2.588012 1.508945 0.000000 4 C 3.022292 2.547243 1.332366 0.000000 5 H 2.734842 2.845845 2.124345 1.085994 0.000000 6 H 4.106117 3.524101 2.108637 1.086741 1.847038 7 H 3.529884 2.178414 1.089485 2.098392 3.082910 8 O 2.439841 1.436398 2.334997 3.498574 3.939457 9 H 2.635070 1.958785 3.177084 4.333658 4.658014 10 H 2.157190 1.104610 2.127497 3.179385 3.495208 11 C 1.508701 2.610638 3.371159 3.442280 2.847645 12 C 2.553321 3.063169 3.501121 3.478221 2.994839 13 H 3.528631 4.148006 4.528537 4.353741 3.759348 14 H 2.856742 2.783032 2.955919 3.059676 2.900229 15 H 2.192446 3.560045 4.362765 4.313401 3.551757 16 H 1.101648 2.138617 3.467923 4.071605 3.819887 17 H 1.099374 2.158806 2.752748 2.871441 2.449576 6 7 8 9 10 6 H 0.000000 7 H 2.432428 0.000000 8 O 4.328661 2.516488 0.000000 9 H 5.224003 3.382136 0.970174 0.000000 10 H 4.085201 2.555917 2.077153 2.264224 0.000000 11 C 4.468793 4.378774 3.812147 3.938326 2.750529 12 C 4.358742 4.403160 4.445943 4.640619 2.839126 13 H 5.133090 5.413980 5.520246 5.665344 3.859513 14 H 3.835860 3.694474 4.192635 4.493453 2.377596 15 H 5.313530 5.397020 4.602296 4.621943 3.755997 16 H 5.146358 4.270458 2.520942 2.316724 2.571831 17 H 3.881630 3.725173 2.773987 3.146819 3.056525 11 12 13 14 15 11 C 0.000000 12 C 1.334130 0.000000 13 H 2.110837 1.086738 0.000000 14 H 2.126529 1.086275 1.846324 0.000000 15 H 1.091264 2.085421 2.411031 3.074875 0.000000 16 H 2.116807 3.253864 4.126784 3.652322 2.452059 17 H 2.150707 3.250840 4.150540 3.593628 2.551374 16 17 16 H 0.000000 17 H 1.743385 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363662 -0.896858 -0.632457 2 6 0 0.724438 -0.416248 0.342180 3 6 0 1.120858 1.035981 0.238257 4 6 0 0.511278 1.991038 -0.462798 5 1 0 -0.387952 1.806857 -1.043181 6 1 0 0.889470 3.009843 -0.466495 7 1 0 2.017332 1.273436 0.810033 8 8 0 1.941939 -1.146980 0.125480 9 1 0 1.772556 -2.070815 0.368540 10 1 0 0.373558 -0.601029 1.373151 11 6 0 -1.798562 -0.556841 -0.313666 12 6 0 -2.254535 0.214851 0.674506 13 1 0 -3.320593 0.369185 0.818380 14 1 0 -1.594905 0.732407 1.365169 15 1 0 -2.524793 -1.029430 -0.977072 16 1 0 -0.289925 -1.994832 -0.683891 17 1 0 -0.109153 -0.551316 -1.644608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3840112 2.0902754 1.4997059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14155 -10.24021 -10.19244 -10.19032 -10.18504 Alpha occ. eigenvalues -- -10.17820 -10.17799 -1.01444 -0.80476 -0.76388 Alpha occ. eigenvalues -- -0.70610 -0.64869 -0.56558 -0.52682 -0.51186 Alpha occ. eigenvalues -- -0.47873 -0.45583 -0.43995 -0.41191 -0.38881 Alpha occ. eigenvalues -- -0.37704 -0.36078 -0.34870 -0.32099 -0.27474 Alpha occ. eigenvalues -- -0.25880 -0.24869 Alpha virt. eigenvalues -- 0.01542 0.02254 0.08367 0.10594 0.12222 Alpha virt. eigenvalues -- 0.13352 0.14613 0.16088 0.17970 0.18521 Alpha virt. eigenvalues -- 0.19527 0.20656 0.22832 0.25843 0.29673 Alpha virt. eigenvalues -- 0.31948 0.35421 0.39288 0.49870 0.52363 Alpha virt. eigenvalues -- 0.53720 0.55004 0.56830 0.60359 0.62136 Alpha virt. eigenvalues -- 0.63049 0.63847 0.65671 0.67489 0.68936 Alpha virt. eigenvalues -- 0.72415 0.75011 0.75890 0.79065 0.83610 Alpha virt. eigenvalues -- 0.85454 0.85796 0.88111 0.88665 0.89746 Alpha virt. eigenvalues -- 0.91061 0.92126 0.93917 0.96636 0.99797 Alpha virt. eigenvalues -- 1.01178 1.03128 1.07182 1.10996 1.12504 Alpha virt. eigenvalues -- 1.19292 1.22302 1.29337 1.33575 1.43662 Alpha virt. eigenvalues -- 1.44669 1.49250 1.52088 1.59067 1.66971 Alpha virt. eigenvalues -- 1.68306 1.70988 1.76951 1.81853 1.84386 Alpha virt. eigenvalues -- 1.89193 1.91645 1.92867 1.96941 1.99038 Alpha virt. eigenvalues -- 2.01307 2.09328 2.11044 2.12071 2.17820 Alpha virt. eigenvalues -- 2.19961 2.25817 2.29444 2.34133 2.38859 Alpha virt. eigenvalues -- 2.45242 2.45854 2.48445 2.53599 2.57222 Alpha virt. eigenvalues -- 2.58865 2.75423 2.84029 2.88104 2.92353 Alpha virt. eigenvalues -- 2.99964 3.76929 4.12083 4.12992 4.22540 Alpha virt. eigenvalues -- 4.27286 4.41566 4.60051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209789 0.349951 -0.039914 -0.007226 0.004481 -0.000006 2 C 0.349951 4.776995 0.395453 -0.037462 -0.014355 0.005149 3 C -0.039914 0.395453 4.820612 0.666836 -0.028732 -0.023378 4 C -0.007226 -0.037462 0.666836 5.028477 0.363358 0.364202 5 H 0.004481 -0.014355 -0.028732 0.363358 0.555464 -0.042358 6 H -0.000006 0.005149 -0.023378 0.364202 -0.042358 0.563708 7 H 0.005303 -0.046289 0.360889 -0.047495 0.005578 -0.008471 8 O -0.040008 0.213443 -0.048672 0.001279 0.000057 -0.000064 9 H -0.003377 -0.020140 0.007445 -0.000187 -0.000006 0.000006 10 H -0.072193 0.365589 -0.050773 0.001322 0.000116 -0.000214 11 C 0.316920 -0.023805 -0.001679 -0.003618 0.003609 0.000077 12 C -0.047172 -0.007864 -0.001463 -0.003874 0.003876 0.000077 13 H 0.005374 0.000005 0.000044 0.000058 0.000056 -0.000001 14 H -0.014012 0.004880 0.002188 0.003988 -0.000305 0.000022 15 H -0.045427 0.003370 -0.000101 0.000003 0.000033 -0.000000 16 H 0.352518 -0.035839 0.005199 0.000154 0.000064 -0.000001 17 H 0.347688 -0.028502 -0.008292 0.005715 -0.000047 -0.000123 7 8 9 10 11 12 1 C 0.005303 -0.040008 -0.003377 -0.072193 0.316920 -0.047172 2 C -0.046289 0.213443 -0.020140 0.365589 -0.023805 -0.007864 3 C 0.360889 -0.048672 0.007445 -0.050773 -0.001679 -0.001463 4 C -0.047495 0.001279 -0.000187 0.001322 -0.003618 -0.003874 5 H 0.005578 0.000057 -0.000006 0.000116 0.003609 0.003876 6 H -0.008471 -0.000064 0.000006 -0.000214 0.000077 0.000077 7 H 0.590157 0.003221 -0.000205 -0.002354 -0.000174 -0.000005 8 O 0.003221 8.309990 0.224729 -0.037490 0.003662 0.000080 9 H -0.000205 0.224729 0.404919 -0.006188 -0.000240 0.000017 10 H -0.002354 -0.037490 -0.006188 0.663816 0.003943 0.003161 11 C -0.000174 0.003662 -0.000240 0.003943 4.834993 0.689738 12 C -0.000005 0.000080 0.000017 0.003161 0.689738 5.015339 13 H 0.000000 -0.000000 -0.000000 -0.000100 -0.024370 0.364687 14 H 0.000035 -0.000004 -0.000014 0.001638 -0.032652 0.366216 15 H 0.000004 -0.000058 -0.000007 0.000041 0.363875 -0.048916 16 H -0.000180 -0.001220 0.007146 -0.002992 -0.030637 0.001741 17 H 0.000043 0.002661 -0.000496 0.007141 -0.031109 -0.000307 13 14 15 16 17 1 C 0.005374 -0.014012 -0.045427 0.352518 0.347688 2 C 0.000005 0.004880 0.003370 -0.035839 -0.028502 3 C 0.000044 0.002188 -0.000101 0.005199 -0.008292 4 C 0.000058 0.003988 0.000003 0.000154 0.005715 5 H 0.000056 -0.000305 0.000033 0.000064 -0.000047 6 H -0.000001 0.000022 -0.000000 -0.000001 -0.000123 7 H 0.000000 0.000035 0.000004 -0.000180 0.000043 8 O -0.000000 -0.000004 -0.000058 -0.001220 0.002661 9 H -0.000000 -0.000014 -0.000007 0.007146 -0.000496 10 H -0.000100 0.001638 0.000041 -0.002992 0.007141 11 C -0.024370 -0.032652 0.363875 -0.030637 -0.031109 12 C 0.364687 0.366216 -0.048916 0.001741 -0.000307 13 H 0.567556 -0.042369 -0.009017 -0.000165 -0.000143 14 H -0.042369 0.558551 0.005902 0.000046 0.000118 15 H -0.009017 0.005902 0.607305 -0.003581 -0.000320 16 H -0.000165 0.000046 -0.003581 0.611390 -0.037136 17 H -0.000143 0.000118 -0.000320 -0.037136 0.580293 Mulliken charges: 1 1 C -0.322689 2 C 0.099422 3 C -0.055661 4 C -0.335530 5 H 0.149112 6 H 0.141373 7 H 0.139942 8 O -0.631607 9 H 0.386598 10 H 0.125537 11 C -0.068533 12 C -0.335332 13 H 0.138386 14 H 0.145774 15 H 0.126896 16 H 0.133493 17 H 0.162816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026380 2 C 0.224959 3 C 0.084282 4 C -0.045044 8 O -0.245008 11 C 0.058363 12 C -0.051172 Electronic spatial extent (au): = 858.0711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1736 Y= -0.8897 Z= 0.3887 Tot= 1.5232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6567 YY= -38.3497 ZZ= -42.9760 XY= 0.0730 XZ= 2.2400 YZ= -0.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9959 YY= 4.3111 ZZ= -0.3152 XY= 0.0730 XZ= 2.2400 YZ= -0.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2066 YYY= -14.4148 ZZZ= 0.5994 XYY= 12.4453 XXY= 0.2316 XXZ= 2.8171 XZZ= 2.0325 YZZ= -2.5270 YYZ= 0.6668 XYZ= -3.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.3427 YYYY= -337.1555 ZZZZ= -131.7686 XXXY= -5.1507 XXXZ= 5.8214 YYYX= -23.4097 YYYZ= -10.4044 ZZZX= 5.0013 ZZZY= 0.8609 XXYY= -156.2273 XXZZ= -124.4282 YYZZ= -87.4192 XXYZ= 5.8960 YYXZ= 8.5036 ZZXY= -5.7226 N-N= 2.943690531390D+02 E-N=-1.308726208795D+03 KE= 3.068643074299D+02 B after Tr= 0.034417 -0.027439 -0.091953 Rot= 0.999920 -0.002720 0.010504 -0.006562 Ang= -1.45 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 O,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 C,1,B10,2,A9,3,D8,0 C,11,B11,1,A10,2,D9,0 H,12,B12,11,A11,1,D10,0 H,12,B13,11,A12,1,D11,0 H,11,B14,1,A13,2,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53781167 B2=1.50894525 B3=1.33236614 B4=1.08599422 B5=1.08674145 B6=1.08948483 B7=1.43639766 B8=0.97017449 B9=1.10460961 B10=1.50870102 B11=1.33413007 B12=1.08673797 B13=1.0862749 B14=1.09126443 B15=1.10164828 B16=1.09937393 A1=116.29666736 A2=127.29451153 A3=122.57933498 A4=120.96900735 A5=112.94120026 A6=110.18974074 A7=107.37633805 A8=108.33013151 A9=117.94335182 A10=127.72879427 A11=121.02935855 A12=122.61460322 A13=114.00931179 A14=107.08060588 A15=108.75150181 D1=10.34644512 D2=1.16957519 D3=-179.82732674 D4=-168.93796937 D5=-119.11720568 D6=-65.92288467 D7=121.76830782 D8=-78.33858555 D9=5.80079479 D10=-178.5877494 D11=2.3722151 D12=-172.93483395 D13=160.59356154 D14=47.90077654 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\06-Apr- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10O\\0,1\C,0. 0244793624,0.0966126886,0.0962564228\C,0.1396003404,-0.0166861693,1.62 55619083\C,1.5166770152,-0.3010038507,2.1730461946\C,2.6706994175,-0.2 775692818,1.5075519151\H,2.7332576188,-0.0202475817,0.4543399473\H,3.6 089829021,-0.503635704,2.0070767366\H,1.5078967239,-0.5593049246,3.231 4320665\O,-0.6778468132,-1.0958217751,2.1056501666\H,-1.6026586105,-0. 8559230983,1.9370966207\H,-0.2161921216,0.9290954342,2.0717359561\C,0. 4697211518,1.383721694,-0.5528113049\C,1.0625384185,2.4283930006,0.027 8198865\H,1.3182250358,3.316490164,-0.5439380978\H,1.3297810745,2.4392 87999,1.0806521721\H,0.2487108012,1.4425520377,-1.6198405814\H,-1.0367 609974,-0.0505680984,-0.1601332201\H,0.5442417993,-0.7571624851,-0.361 4967891\\Version=ES64L-G16RevB.01\State=1-A\HF=-309.8134308\RMSD=3.497 e-09\RMSF=8.626e-06\Dipole=-0.3123225,0.4238917,-0.2861679\Quadrupole= 3.0950345,-3.3711292,0.2760947,-0.1155554,0.5849922,1.2323779\PG=C01 [ X(C6H10O1)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 18 minutes 28.8 seconds. Elapsed time: 0 days 0 hours 18 minutes 27.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:38:15 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610423/Gau-10696.chk" ------ C6H10O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0244793624,0.0966126886,0.0962564228 C,0,0.1396003404,-0.0166861693,1.6255619083 C,0,1.5166770152,-0.3010038507,2.1730461946 C,0,2.6706994175,-0.2775692818,1.5075519151 H,0,2.7332576188,-0.0202475817,0.4543399473 H,0,3.6089829021,-0.503635704,2.0070767366 H,0,1.5078967239,-0.5593049246,3.2314320665 O,0,-0.6778468132,-1.0958217751,2.1056501666 H,0,-1.6026586105,-0.8559230983,1.9370966207 H,0,-0.2161921216,0.9290954342,2.0717359561 C,0,0.4697211518,1.383721694,-0.5528113049 C,0,1.0625384185,2.4283930006,0.0278198865 H,0,1.3182250358,3.316490164,-0.5439380978 H,0,1.3297810745,2.439287999,1.0806521721 H,0,0.2487108012,1.4425520377,-1.6198405814 H,0,-1.0367609974,-0.0505680984,-0.1601332201 H,0,0.5442417993,-0.7571624851,-0.3614967891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.5087 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1016 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4364 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.1046 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3324 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.086 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(8,9) 0.9702 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.3341 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0913 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0867 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 117.9434 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 107.0806 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.7515 calculate D2E/DX2 analytically ! ! A4 A(11,1,16) 107.3461 calculate D2E/DX2 analytically ! ! A5 A(11,1,17) 110.1135 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 104.7606 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2967 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.1897 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 108.3301 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 104.8647 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.9825 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 108.9624 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 127.2945 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 112.9412 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.7605 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.5793 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 120.969 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 116.4447 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 107.3763 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 127.7288 calculate D2E/DX2 analytically ! ! A21 A(1,11,15) 114.0093 calculate D2E/DX2 analytically ! ! A22 A(12,11,15) 118.2505 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 121.0294 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 122.6146 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 116.3496 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -78.3386 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,8) 162.5442 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 43.4297 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 160.5936 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,8) 41.4764 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,10) -77.6381 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 47.9008 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -71.2164 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,10) 169.6691 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 5.8008 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,15) -172.9348 calculate D2E/DX2 analytically ! ! D12 D(16,1,11,12) 126.7317 calculate D2E/DX2 analytically ! ! D13 D(16,1,11,15) -52.0039 calculate D2E/DX2 analytically ! ! D14 D(17,1,11,12) -119.775 calculate D2E/DX2 analytically ! ! D15 D(17,1,11,15) 61.4894 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 10.3464 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -168.938 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 132.3153 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) -46.9691 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) -111.6053 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,7) 69.1103 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) -65.9229 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,9) 168.2058 calculate D2E/DX2 analytically ! ! D24 D(10,2,8,9) 52.8054 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.1696 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -179.8273 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.5895 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,6) -0.5864 calculate D2E/DX2 analytically ! ! D29 D(1,11,12,13) -178.5877 calculate D2E/DX2 analytically ! ! D30 D(1,11,12,14) 2.3722 calculate D2E/DX2 analytically ! ! D31 D(15,11,12,13) 0.1011 calculate D2E/DX2 analytically ! ! D32 D(15,11,12,14) -178.9389 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024479 0.096613 0.096256 2 6 0 0.139600 -0.016686 1.625562 3 6 0 1.516677 -0.301004 2.173046 4 6 0 2.670699 -0.277569 1.507552 5 1 0 2.733258 -0.020248 0.454340 6 1 0 3.608983 -0.503636 2.007077 7 1 0 1.507897 -0.559305 3.231432 8 8 0 -0.677847 -1.095822 2.105650 9 1 0 -1.602659 -0.855923 1.937097 10 1 0 -0.216192 0.929095 2.071736 11 6 0 0.469721 1.383722 -0.552811 12 6 0 1.062538 2.428393 0.027820 13 1 0 1.318225 3.316490 -0.543938 14 1 0 1.329781 2.439288 1.080652 15 1 0 0.248711 1.442552 -1.619841 16 1 0 -1.036761 -0.050568 -0.160133 17 1 0 0.544242 -0.757162 -0.361497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537812 0.000000 3 C 2.588012 1.508945 0.000000 4 C 3.022292 2.547243 1.332366 0.000000 5 H 2.734842 2.845845 2.124345 1.085994 0.000000 6 H 4.106117 3.524101 2.108637 1.086741 1.847038 7 H 3.529884 2.178414 1.089485 2.098392 3.082910 8 O 2.439841 1.436398 2.334997 3.498574 3.939457 9 H 2.635070 1.958785 3.177084 4.333658 4.658014 10 H 2.157190 1.104610 2.127497 3.179385 3.495208 11 C 1.508701 2.610638 3.371159 3.442280 2.847645 12 C 2.553321 3.063169 3.501121 3.478221 2.994839 13 H 3.528631 4.148006 4.528537 4.353741 3.759348 14 H 2.856742 2.783032 2.955919 3.059676 2.900229 15 H 2.192446 3.560045 4.362765 4.313401 3.551757 16 H 1.101648 2.138617 3.467923 4.071605 3.819887 17 H 1.099374 2.158806 2.752748 2.871441 2.449576 6 7 8 9 10 6 H 0.000000 7 H 2.432428 0.000000 8 O 4.328661 2.516488 0.000000 9 H 5.224003 3.382136 0.970174 0.000000 10 H 4.085201 2.555917 2.077153 2.264224 0.000000 11 C 4.468793 4.378774 3.812147 3.938326 2.750529 12 C 4.358742 4.403160 4.445943 4.640619 2.839126 13 H 5.133090 5.413980 5.520246 5.665344 3.859513 14 H 3.835860 3.694474 4.192635 4.493453 2.377596 15 H 5.313530 5.397020 4.602296 4.621943 3.755997 16 H 5.146358 4.270458 2.520942 2.316724 2.571831 17 H 3.881630 3.725173 2.773987 3.146819 3.056525 11 12 13 14 15 11 C 0.000000 12 C 1.334130 0.000000 13 H 2.110837 1.086738 0.000000 14 H 2.126529 1.086275 1.846324 0.000000 15 H 1.091264 2.085421 2.411031 3.074875 0.000000 16 H 2.116807 3.253864 4.126784 3.652322 2.452059 17 H 2.150707 3.250840 4.150540 3.593628 2.551374 16 17 16 H 0.000000 17 H 1.743385 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363662 -0.896858 -0.632457 2 6 0 0.724438 -0.416248 0.342180 3 6 0 1.120858 1.035981 0.238257 4 6 0 0.511278 1.991038 -0.462798 5 1 0 -0.387952 1.806857 -1.043181 6 1 0 0.889470 3.009843 -0.466495 7 1 0 2.017332 1.273436 0.810033 8 8 0 1.941939 -1.146980 0.125480 9 1 0 1.772556 -2.070815 0.368540 10 1 0 0.373558 -0.601029 1.373151 11 6 0 -1.798562 -0.556841 -0.313666 12 6 0 -2.254535 0.214851 0.674506 13 1 0 -3.320593 0.369185 0.818380 14 1 0 -1.594905 0.732407 1.365169 15 1 0 -2.524793 -1.029430 -0.977072 16 1 0 -0.289925 -1.994832 -0.683891 17 1 0 -0.109153 -0.551316 -1.644608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3840112 2.0902754 1.4997059 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3690531390 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 on. 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-5066/610423/Gau-10696.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32012890. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.813430759 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32019922. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.90D-15 1.85D-09 XBig12= 5.17D+01 2.82D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 4.17D+00 3.70D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 4.53D-02 3.45D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 8.12D-05 1.43D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 9.46D-08 4.06D-05. 24 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 6.14D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 4.06D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 282 with 54 vectors. Isotropic polarizability for W= 0.000000 63.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14155 -10.24021 -10.19244 -10.19032 -10.18504 Alpha occ. eigenvalues -- -10.17820 -10.17799 -1.01444 -0.80476 -0.76388 Alpha occ. eigenvalues -- -0.70610 -0.64869 -0.56558 -0.52682 -0.51186 Alpha occ. eigenvalues -- -0.47873 -0.45583 -0.43995 -0.41191 -0.38881 Alpha occ. eigenvalues -- -0.37704 -0.36078 -0.34870 -0.32099 -0.27474 Alpha occ. eigenvalues -- -0.25880 -0.24869 Alpha virt. eigenvalues -- 0.01542 0.02254 0.08367 0.10594 0.12222 Alpha virt. eigenvalues -- 0.13352 0.14613 0.16088 0.17970 0.18521 Alpha virt. eigenvalues -- 0.19527 0.20656 0.22832 0.25843 0.29673 Alpha virt. eigenvalues -- 0.31948 0.35421 0.39288 0.49870 0.52363 Alpha virt. eigenvalues -- 0.53720 0.55004 0.56830 0.60359 0.62136 Alpha virt. eigenvalues -- 0.63049 0.63847 0.65671 0.67489 0.68936 Alpha virt. eigenvalues -- 0.72415 0.75011 0.75890 0.79065 0.83610 Alpha virt. eigenvalues -- 0.85454 0.85796 0.88111 0.88665 0.89746 Alpha virt. eigenvalues -- 0.91061 0.92126 0.93917 0.96636 0.99797 Alpha virt. eigenvalues -- 1.01178 1.03128 1.07182 1.10996 1.12504 Alpha virt. eigenvalues -- 1.19292 1.22302 1.29337 1.33575 1.43662 Alpha virt. eigenvalues -- 1.44669 1.49250 1.52088 1.59067 1.66971 Alpha virt. eigenvalues -- 1.68306 1.70988 1.76951 1.81853 1.84386 Alpha virt. eigenvalues -- 1.89193 1.91645 1.92867 1.96941 1.99038 Alpha virt. eigenvalues -- 2.01307 2.09328 2.11044 2.12071 2.17820 Alpha virt. eigenvalues -- 2.19961 2.25817 2.29444 2.34133 2.38859 Alpha virt. eigenvalues -- 2.45242 2.45854 2.48445 2.53599 2.57222 Alpha virt. eigenvalues -- 2.58865 2.75423 2.84029 2.88104 2.92353 Alpha virt. eigenvalues -- 2.99964 3.76929 4.12083 4.12992 4.22540 Alpha virt. eigenvalues -- 4.27286 4.41566 4.60051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209789 0.349951 -0.039914 -0.007226 0.004481 -0.000006 2 C 0.349951 4.776995 0.395453 -0.037462 -0.014355 0.005149 3 C -0.039914 0.395453 4.820612 0.666836 -0.028732 -0.023378 4 C -0.007226 -0.037462 0.666836 5.028477 0.363358 0.364202 5 H 0.004481 -0.014355 -0.028732 0.363358 0.555464 -0.042358 6 H -0.000006 0.005149 -0.023378 0.364202 -0.042358 0.563708 7 H 0.005303 -0.046289 0.360889 -0.047495 0.005578 -0.008471 8 O -0.040008 0.213443 -0.048672 0.001279 0.000057 -0.000064 9 H -0.003377 -0.020140 0.007445 -0.000187 -0.000006 0.000006 10 H -0.072193 0.365589 -0.050773 0.001322 0.000116 -0.000214 11 C 0.316920 -0.023805 -0.001679 -0.003618 0.003609 0.000077 12 C -0.047172 -0.007864 -0.001463 -0.003874 0.003876 0.000077 13 H 0.005374 0.000005 0.000044 0.000058 0.000056 -0.000001 14 H -0.014012 0.004880 0.002188 0.003988 -0.000305 0.000022 15 H -0.045427 0.003370 -0.000101 0.000003 0.000033 -0.000000 16 H 0.352518 -0.035839 0.005199 0.000154 0.000064 -0.000001 17 H 0.347688 -0.028502 -0.008292 0.005715 -0.000047 -0.000123 7 8 9 10 11 12 1 C 0.005303 -0.040008 -0.003377 -0.072193 0.316920 -0.047172 2 C -0.046289 0.213443 -0.020140 0.365589 -0.023805 -0.007864 3 C 0.360889 -0.048672 0.007445 -0.050773 -0.001679 -0.001463 4 C -0.047495 0.001279 -0.000187 0.001322 -0.003618 -0.003874 5 H 0.005578 0.000057 -0.000006 0.000116 0.003609 0.003876 6 H -0.008471 -0.000064 0.000006 -0.000214 0.000077 0.000077 7 H 0.590157 0.003221 -0.000205 -0.002354 -0.000174 -0.000005 8 O 0.003221 8.309990 0.224729 -0.037490 0.003662 0.000080 9 H -0.000205 0.224729 0.404919 -0.006188 -0.000240 0.000017 10 H -0.002354 -0.037490 -0.006188 0.663816 0.003943 0.003161 11 C -0.000174 0.003662 -0.000240 0.003943 4.834993 0.689738 12 C -0.000005 0.000080 0.000017 0.003161 0.689738 5.015339 13 H 0.000000 -0.000000 -0.000000 -0.000100 -0.024370 0.364687 14 H 0.000035 -0.000004 -0.000014 0.001638 -0.032652 0.366216 15 H 0.000004 -0.000058 -0.000007 0.000041 0.363875 -0.048916 16 H -0.000180 -0.001220 0.007146 -0.002992 -0.030637 0.001741 17 H 0.000043 0.002661 -0.000496 0.007141 -0.031109 -0.000307 13 14 15 16 17 1 C 0.005374 -0.014012 -0.045427 0.352518 0.347688 2 C 0.000005 0.004880 0.003370 -0.035839 -0.028502 3 C 0.000044 0.002188 -0.000101 0.005199 -0.008292 4 C 0.000058 0.003988 0.000003 0.000154 0.005715 5 H 0.000056 -0.000305 0.000033 0.000064 -0.000047 6 H -0.000001 0.000022 -0.000000 -0.000001 -0.000123 7 H 0.000000 0.000035 0.000004 -0.000180 0.000043 8 O -0.000000 -0.000004 -0.000058 -0.001220 0.002661 9 H -0.000000 -0.000014 -0.000007 0.007146 -0.000496 10 H -0.000100 0.001638 0.000041 -0.002992 0.007141 11 C -0.024370 -0.032652 0.363875 -0.030637 -0.031109 12 C 0.364687 0.366216 -0.048916 0.001741 -0.000307 13 H 0.567556 -0.042369 -0.009017 -0.000165 -0.000143 14 H -0.042369 0.558551 0.005902 0.000046 0.000118 15 H -0.009017 0.005902 0.607305 -0.003581 -0.000320 16 H -0.000165 0.000046 -0.003581 0.611390 -0.037136 17 H -0.000143 0.000118 -0.000320 -0.037136 0.580293 Mulliken charges: 1 1 C -0.322689 2 C 0.099422 3 C -0.055661 4 C -0.335530 5 H 0.149112 6 H 0.141373 7 H 0.139942 8 O -0.631607 9 H 0.386598 10 H 0.125537 11 C -0.068533 12 C -0.335332 13 H 0.138386 14 H 0.145774 15 H 0.126896 16 H 0.133493 17 H 0.162816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026380 2 C 0.224959 3 C 0.084282 4 C -0.045045 8 O -0.245008 11 C 0.058363 12 C -0.051172 APT charges: 1 1 C 0.032872 2 C 0.535434 3 C 0.002557 4 C -0.081535 5 H 0.040296 6 H 0.017788 7 H 0.000188 8 O -0.594833 9 H 0.221390 10 H -0.105150 11 C 0.084229 12 C -0.112176 13 H 0.016858 14 H 0.037213 15 H -0.021376 16 H -0.052769 17 H -0.020987 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040885 2 C 0.430285 3 C 0.002745 4 C -0.023451 8 O -0.373443 11 C 0.062853 12 C -0.058105 Electronic spatial extent (au): = 858.0711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1736 Y= -0.8897 Z= 0.3887 Tot= 1.5232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6567 YY= -38.3497 ZZ= -42.9760 XY= 0.0730 XZ= 2.2400 YZ= -0.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9959 YY= 4.3111 ZZ= -0.3152 XY= 0.0730 XZ= 2.2400 YZ= -0.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2066 YYY= -14.4148 ZZZ= 0.5994 XYY= 12.4453 XXY= 0.2316 XXZ= 2.8171 XZZ= 2.0325 YZZ= -2.5270 YYZ= 0.6668 XYZ= -3.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.3427 YYYY= -337.1555 ZZZZ= -131.7686 XXXY= -5.1507 XXXZ= 5.8214 YYYX= -23.4097 YYYZ= -10.4044 ZZZX= 5.0013 ZZZY= 0.8609 XXYY= -156.2273 XXZZ= -124.4282 YYZZ= -87.4192 XXYZ= 5.8960 YYXZ= 8.5036 ZZXY= -5.7226 N-N= 2.943690531390D+02 E-N=-1.308726209475D+03 KE= 3.068643076476D+02 Exact polarizability: 67.265 -4.587 69.584 1.856 2.214 54.237 Approx polarizability: 88.502 -12.830 99.134 2.595 3.616 86.145 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0004 0.0009 1.3509 8.4600 9.3888 Low frequencies --- 103.1969 119.0047 144.8592 Diagonal vibrational polarizability: 11.3433743 5.6205351 31.4082911 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 103.1931 119.0028 144.8583 Red. masses -- 2.8853 2.1770 2.0134 Frc consts -- 0.0181 0.0182 0.0249 IR Inten -- 0.6418 0.2855 0.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.06 0.02 -0.02 0.00 0.02 -0.08 0.07 2 6 0.02 -0.06 0.02 0.03 0.02 -0.02 0.03 -0.04 0.03 3 6 -0.08 -0.03 0.12 0.10 -0.01 -0.15 -0.05 -0.02 -0.01 4 6 -0.07 -0.05 0.07 -0.14 0.07 0.16 -0.14 -0.06 0.01 5 1 0.02 -0.10 -0.05 -0.38 0.15 0.50 -0.16 -0.11 0.06 6 1 -0.13 -0.03 0.14 -0.08 0.05 0.08 -0.19 -0.05 -0.03 7 1 -0.16 0.02 0.22 0.33 -0.09 -0.48 -0.03 0.03 -0.07 8 8 0.07 0.05 -0.14 -0.01 -0.07 0.06 0.05 0.01 -0.02 9 1 0.17 0.02 -0.19 -0.07 -0.05 0.10 0.08 -0.01 -0.05 10 1 0.10 -0.17 0.03 0.01 0.13 -0.01 0.08 -0.04 0.05 11 6 0.00 -0.06 0.07 0.01 -0.04 0.01 0.04 0.18 -0.10 12 6 0.03 0.23 -0.15 0.00 0.06 -0.07 0.05 0.02 0.03 13 1 0.03 0.23 -0.14 0.00 0.04 -0.07 0.06 0.22 -0.12 14 1 0.05 0.47 -0.35 0.00 0.16 -0.14 0.04 -0.30 0.28 15 1 -0.02 -0.29 0.25 0.01 -0.13 0.07 0.05 0.51 -0.34 16 1 -0.01 -0.09 0.11 0.03 -0.02 0.03 -0.13 -0.10 0.26 17 1 -0.01 -0.13 0.04 -0.00 -0.04 -0.01 0.13 -0.28 0.03 4 5 6 A A A Frequencies -- 188.6614 266.9470 302.3796 Red. masses -- 3.1063 2.5618 1.1137 Frc consts -- 0.0651 0.1076 0.0600 IR Inten -- 0.6724 0.5680 108.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.18 0.06 0.20 -0.02 -0.00 -0.00 -0.00 2 6 -0.07 -0.04 -0.06 0.09 -0.01 0.04 0.02 0.00 -0.03 3 6 -0.12 -0.02 0.01 0.05 -0.01 0.03 -0.01 0.01 0.01 4 6 -0.12 -0.03 -0.02 -0.12 -0.18 -0.05 -0.01 0.01 0.01 5 1 -0.05 -0.07 -0.11 -0.11 -0.41 0.01 0.04 -0.01 -0.06 6 1 -0.20 -0.01 0.06 -0.32 -0.11 -0.18 -0.06 0.03 0.08 7 1 -0.20 0.03 0.12 0.03 0.14 0.00 -0.06 0.03 0.08 8 8 -0.03 -0.02 0.14 0.04 -0.08 -0.00 -0.00 -0.05 -0.06 9 1 -0.06 -0.02 0.15 -0.02 -0.08 -0.05 0.26 0.17 0.93 10 1 -0.22 -0.05 -0.12 0.07 -0.04 0.03 0.05 0.01 -0.02 11 6 0.06 0.00 0.00 0.03 0.06 0.04 -0.00 0.01 -0.00 12 6 0.28 0.06 0.06 -0.12 0.03 -0.00 -0.01 0.00 0.00 13 1 0.31 0.09 0.28 -0.15 -0.15 -0.04 -0.02 -0.00 -0.01 14 1 0.43 0.09 -0.11 -0.23 0.16 0.01 -0.02 0.00 0.01 15 1 -0.07 -0.03 0.17 0.09 -0.05 0.05 -0.00 0.02 -0.01 16 1 0.05 0.04 -0.35 0.08 0.22 -0.31 0.02 0.00 0.01 17 1 -0.02 0.21 -0.13 0.03 0.45 0.05 -0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 377.8714 403.8222 500.4799 Red. masses -- 2.9772 2.2573 2.2695 Frc consts -- 0.2505 0.2169 0.3349 IR Inten -- 6.3613 12.4384 1.4105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.10 0.00 0.05 0.04 -0.10 -0.01 -0.04 2 6 -0.04 -0.11 -0.04 -0.09 0.03 0.15 0.03 0.09 -0.08 3 6 -0.02 -0.14 -0.05 0.03 -0.03 0.05 0.19 0.03 0.05 4 6 0.05 -0.06 0.02 0.02 -0.09 -0.01 0.00 -0.11 0.05 5 1 -0.09 0.11 0.19 -0.21 -0.09 0.34 0.10 -0.47 0.01 6 1 0.28 -0.15 -0.08 0.21 -0.17 -0.42 -0.37 0.03 0.03 7 1 0.14 -0.28 -0.24 0.28 -0.12 -0.29 0.10 0.05 0.19 8 8 0.17 0.18 0.09 -0.11 0.10 -0.10 0.02 0.06 0.04 9 1 0.47 0.15 0.18 0.10 0.14 0.20 -0.00 0.05 0.00 10 1 -0.09 -0.19 -0.07 -0.01 -0.07 0.16 -0.03 0.11 -0.09 11 6 -0.08 0.04 0.03 -0.01 -0.05 -0.07 -0.14 -0.00 -0.08 12 6 -0.09 0.04 0.04 0.11 -0.03 -0.04 0.02 -0.02 0.00 13 1 -0.10 0.05 -0.00 0.14 0.07 0.08 0.06 -0.01 0.28 14 1 -0.11 0.03 0.07 0.23 -0.10 -0.11 0.21 -0.02 -0.18 15 1 -0.11 0.09 0.03 -0.01 -0.04 -0.07 -0.18 -0.09 0.02 16 1 -0.12 -0.01 -0.29 0.11 0.07 -0.08 -0.12 -0.03 0.30 17 1 -0.15 0.17 -0.05 0.13 0.19 0.12 -0.10 -0.33 -0.14 10 11 12 A A A Frequencies -- 546.1647 597.6403 684.7105 Red. masses -- 1.4541 2.2829 2.0190 Frc consts -- 0.2556 0.4804 0.5577 IR Inten -- 8.5522 0.7781 5.9071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.05 0.07 0.06 0.01 0.06 0.09 2 6 0.04 0.00 0.02 0.07 -0.06 0.10 -0.03 -0.01 0.05 3 6 0.02 0.03 -0.01 -0.08 0.02 -0.02 0.04 -0.15 -0.18 4 6 -0.01 0.03 -0.01 -0.02 0.07 -0.04 -0.00 -0.05 0.04 5 1 0.04 -0.01 -0.07 -0.05 0.26 -0.05 0.22 0.06 -0.34 6 1 -0.09 0.06 0.06 0.17 0.01 -0.01 -0.21 0.03 0.67 7 1 -0.04 0.09 0.06 -0.05 0.10 -0.10 -0.21 -0.06 0.17 8 8 0.05 -0.03 0.01 0.12 -0.09 0.01 -0.06 0.08 -0.01 9 1 0.01 -0.04 -0.03 0.09 -0.09 -0.03 0.09 0.06 -0.02 10 1 0.11 0.04 0.05 0.18 -0.08 0.13 0.05 0.21 0.12 11 6 -0.10 -0.12 0.02 -0.14 0.05 -0.14 0.02 0.01 -0.03 12 6 0.02 0.02 -0.04 0.02 -0.04 -0.01 0.02 -0.02 -0.01 13 1 0.08 0.54 -0.19 0.06 -0.23 0.52 0.03 -0.07 0.07 14 1 0.17 -0.37 0.11 0.27 0.10 -0.35 0.06 0.02 -0.08 15 1 -0.08 0.22 -0.25 -0.12 -0.25 0.06 0.06 -0.06 -0.02 16 1 0.15 0.04 -0.30 -0.17 0.06 0.07 0.02 0.07 -0.04 17 1 -0.19 0.34 0.12 0.16 0.02 0.10 0.11 0.16 0.15 13 14 15 A A A Frequencies -- 840.9605 936.7393 938.2784 Red. masses -- 2.2744 1.5573 2.0048 Frc consts -- 0.9477 0.8051 1.0399 IR Inten -- 8.1292 29.2339 15.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.07 0.10 -0.02 -0.07 0.17 -0.07 -0.09 2 6 0.03 0.11 -0.14 0.02 0.01 0.03 0.06 0.04 0.03 3 6 -0.12 -0.10 0.03 0.00 -0.01 -0.01 -0.02 -0.02 0.00 4 6 -0.01 -0.09 0.01 -0.02 -0.01 0.02 0.01 -0.04 -0.02 5 1 -0.08 0.22 0.04 0.06 0.05 -0.12 -0.09 0.17 0.06 6 1 0.37 -0.23 0.05 0.12 -0.06 -0.00 0.09 -0.08 0.21 7 1 -0.05 -0.13 -0.08 -0.00 0.06 -0.03 -0.03 0.08 -0.02 8 8 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.04 0.01 -0.01 9 1 -0.19 0.04 0.06 -0.03 0.01 -0.00 -0.12 0.04 0.02 10 1 -0.02 0.03 -0.17 -0.03 0.01 0.01 0.02 0.05 0.02 11 6 0.00 -0.06 0.03 -0.06 0.03 -0.02 -0.10 -0.03 0.02 12 6 0.01 -0.02 -0.03 -0.06 -0.09 0.12 -0.09 0.13 -0.01 13 1 0.04 0.24 -0.04 -0.00 0.66 -0.23 -0.05 -0.11 0.55 14 1 0.14 -0.17 -0.04 0.07 0.42 -0.38 0.07 -0.42 0.26 15 1 0.16 -0.04 -0.15 -0.09 -0.01 0.03 -0.15 0.03 0.02 16 1 0.06 0.17 0.51 0.15 -0.03 0.03 0.30 -0.06 -0.00 17 1 -0.16 -0.24 -0.12 0.22 -0.08 -0.05 0.31 -0.07 -0.05 16 17 18 A A A Frequencies -- 951.6574 990.7234 1003.6038 Red. masses -- 1.3431 1.8090 1.5754 Frc consts -- 0.7167 1.0461 0.9349 IR Inten -- 27.1410 4.5330 3.1593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.03 0.14 -0.08 0.09 0.00 0.09 2 6 -0.01 -0.00 0.00 -0.08 -0.10 0.10 -0.06 -0.07 -0.11 3 6 -0.03 0.01 0.04 0.05 0.02 -0.04 -0.03 -0.00 -0.01 4 6 0.09 -0.03 -0.13 -0.01 0.06 -0.01 0.03 0.07 0.01 5 1 -0.37 0.13 0.54 0.10 -0.05 -0.16 0.04 -0.32 0.11 6 1 -0.41 0.16 0.54 -0.19 0.13 0.04 -0.28 0.19 -0.28 7 1 0.02 -0.02 -0.03 0.07 0.08 -0.09 0.02 -0.34 0.07 8 8 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.01 9 1 0.01 -0.01 -0.00 0.36 -0.10 -0.06 0.06 -0.02 -0.02 10 1 -0.02 -0.04 -0.01 -0.26 -0.34 -0.01 -0.09 -0.06 -0.11 11 6 0.00 0.00 -0.00 -0.00 -0.07 0.06 0.01 0.02 0.01 12 6 0.00 -0.03 0.02 -0.01 0.02 -0.02 -0.08 0.01 0.00 13 1 0.01 0.11 -0.09 0.01 0.15 -0.06 0.00 0.18 0.40 14 1 0.01 0.09 -0.07 0.02 -0.22 0.15 0.25 -0.07 -0.25 15 1 0.01 -0.02 0.01 0.02 -0.03 0.00 0.26 -0.05 -0.22 16 1 -0.02 0.01 0.03 -0.09 0.10 0.43 0.07 0.01 -0.05 17 1 -0.00 -0.02 -0.01 0.14 -0.34 -0.21 0.08 0.12 0.13 19 20 21 A A A Frequencies -- 1038.7106 1043.8438 1047.2724 Red. masses -- 1.5781 1.1503 1.5146 Frc consts -- 1.0031 0.7385 0.9787 IR Inten -- 67.2668 16.9670 26.2414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.00 2 6 -0.13 0.08 0.02 -0.04 0.02 0.03 0.10 -0.11 -0.02 3 6 0.02 -0.04 -0.08 0.02 -0.01 -0.02 0.07 0.01 -0.04 4 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 5 1 -0.18 -0.08 0.34 -0.06 0.04 0.08 -0.25 0.21 0.28 6 1 0.04 0.00 -0.27 0.04 -0.02 -0.02 0.24 -0.10 -0.17 7 1 -0.38 -0.07 0.56 -0.11 0.06 0.14 -0.35 0.40 0.47 8 8 0.09 -0.05 -0.03 0.03 -0.02 -0.01 -0.09 0.05 0.02 9 1 -0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.11 0.01 -0.01 10 1 -0.04 0.16 0.06 -0.06 0.03 0.02 0.01 -0.13 -0.05 11 6 -0.02 0.01 -0.02 -0.01 -0.07 0.05 0.03 0.01 0.01 12 6 0.02 0.01 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.01 13 1 0.00 0.06 -0.15 -0.01 -0.28 0.16 0.01 0.10 0.09 14 1 -0.09 -0.08 0.19 -0.02 0.39 -0.25 0.12 -0.09 -0.09 15 1 -0.12 -0.18 0.23 -0.00 0.62 -0.45 0.14 -0.09 -0.05 16 1 0.12 0.01 0.05 0.09 0.00 0.06 -0.18 -0.00 -0.00 17 1 0.19 0.01 0.04 -0.04 -0.04 -0.04 -0.14 -0.04 -0.05 22 23 24 A A A Frequencies -- 1120.0430 1157.4607 1236.3157 Red. masses -- 1.9172 1.6995 1.2444 Frc consts -- 1.4171 1.3414 1.1207 IR Inten -- 11.8772 0.4136 0.6031 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 0.05 -0.00 0.12 -0.01 0.02 0.01 2 6 0.15 -0.08 -0.04 -0.07 -0.05 -0.12 -0.05 -0.02 -0.08 3 6 -0.07 -0.05 -0.02 0.07 0.05 0.03 0.03 0.05 0.04 4 6 0.04 0.07 0.01 -0.04 -0.03 -0.02 -0.03 -0.03 -0.01 5 1 0.01 -0.25 0.15 -0.05 0.22 -0.08 -0.04 0.14 -0.05 6 1 -0.18 0.14 -0.27 0.12 -0.08 0.11 0.12 -0.08 0.08 7 1 -0.07 -0.25 0.07 0.06 0.24 -0.03 0.07 0.01 0.01 8 8 -0.07 0.04 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.01 9 1 -0.07 0.04 0.02 0.30 -0.09 -0.08 0.08 -0.02 -0.01 10 1 0.27 -0.01 0.02 -0.32 -0.25 -0.24 0.09 0.28 0.01 11 6 -0.11 -0.05 -0.02 -0.08 0.02 -0.06 -0.00 -0.05 0.04 12 6 0.08 0.01 0.01 0.05 0.01 0.02 0.00 0.00 -0.00 13 1 -0.00 -0.21 -0.32 -0.00 -0.17 -0.14 0.00 0.03 -0.05 14 1 -0.24 0.18 0.19 -0.16 0.13 0.12 0.00 -0.01 0.01 15 1 -0.34 0.19 0.07 -0.18 -0.00 0.07 0.02 0.05 -0.06 16 1 0.04 0.06 0.13 0.51 0.04 0.07 -0.53 -0.01 -0.10 17 1 0.30 -0.07 0.03 0.02 0.15 0.17 0.71 0.04 0.19 25 26 27 A A A Frequencies -- 1250.8943 1334.1496 1340.8170 Red. masses -- 1.0891 1.2469 1.3662 Frc consts -- 1.0040 1.3076 1.4471 IR Inten -- 91.2258 1.8128 0.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.09 0.00 -0.02 2 6 0.03 0.01 0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.04 3 6 -0.04 0.00 0.03 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 4 6 0.01 -0.00 0.00 0.09 -0.01 0.06 0.03 -0.00 0.02 5 1 -0.01 -0.03 0.04 0.10 -0.35 0.16 0.03 -0.10 0.05 6 1 0.03 -0.01 -0.04 -0.01 0.02 -0.01 -0.01 0.01 -0.01 7 1 0.01 -0.08 -0.02 -0.10 0.72 -0.32 -0.03 0.28 -0.12 8 8 -0.04 -0.03 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 9 1 0.67 -0.20 -0.18 -0.04 0.01 0.01 0.08 -0.03 -0.03 10 1 -0.07 0.64 0.09 -0.27 0.12 -0.08 0.36 -0.10 0.06 11 6 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.09 0.03 0.05 12 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.04 -0.06 13 1 0.00 0.02 0.03 0.01 0.00 -0.01 -0.02 0.03 0.05 14 1 0.00 -0.01 -0.00 -0.07 0.05 0.07 0.22 -0.17 -0.23 15 1 -0.01 -0.01 0.02 0.14 -0.10 -0.12 -0.33 0.29 0.34 16 1 0.10 0.01 0.04 -0.12 -0.01 -0.06 0.40 0.04 0.14 17 1 -0.16 -0.02 -0.07 0.09 0.02 0.04 0.27 0.03 0.08 28 29 30 A A A Frequencies -- 1355.2503 1415.3424 1443.3477 Red. masses -- 1.2135 1.5433 1.4277 Frc consts -- 1.3132 1.8215 1.7524 IR Inten -- 1.6014 2.4176 22.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.05 0.16 0.01 0.01 0.01 0.03 -0.00 2 6 -0.04 -0.02 -0.02 -0.12 -0.02 -0.04 -0.05 -0.16 -0.01 3 6 0.01 0.01 0.01 -0.00 0.04 -0.01 0.04 -0.02 0.05 4 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.00 0.02 -0.00 0.03 -0.12 0.04 -0.03 0.31 -0.09 6 1 0.00 -0.00 0.00 0.08 -0.05 0.09 -0.21 0.09 -0.18 7 1 0.01 0.05 -0.02 -0.00 0.19 -0.08 0.05 0.17 -0.04 8 8 -0.01 0.00 0.02 -0.01 -0.00 0.02 0.04 0.03 -0.02 9 1 0.06 -0.02 -0.03 0.07 -0.02 -0.01 -0.47 0.15 0.12 10 1 0.54 -0.05 0.16 0.65 -0.02 0.21 -0.06 0.61 0.14 11 6 -0.01 -0.02 -0.03 -0.05 0.01 -0.00 -0.00 0.01 0.00 12 6 0.01 0.05 0.06 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 13 1 -0.00 0.03 0.04 -0.00 -0.07 -0.09 -0.00 -0.01 -0.00 14 1 -0.14 0.13 0.15 0.02 -0.01 -0.03 0.02 -0.03 -0.01 15 1 0.46 -0.30 -0.34 -0.14 0.05 0.07 -0.04 0.01 0.04 16 1 0.38 0.02 0.07 -0.36 -0.01 -0.00 0.22 0.03 0.09 17 1 0.13 -0.07 -0.02 -0.47 0.01 -0.14 -0.12 -0.07 -0.07 31 32 33 A A A Frequencies -- 1475.4097 1479.9846 1504.3247 Red. masses -- 1.2480 1.1876 1.1121 Frc consts -- 1.6007 1.5327 1.4828 IR Inten -- 4.4655 4.7805 9.7418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 0.00 -0.01 0.00 -0.00 -0.03 -0.06 2 6 -0.01 -0.06 0.00 -0.00 0.05 -0.02 0.01 -0.05 0.00 3 6 -0.01 0.07 -0.02 0.01 -0.06 0.02 -0.00 0.04 -0.01 4 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 5 1 0.00 -0.36 0.10 0.00 0.34 -0.09 0.00 -0.23 0.05 6 1 0.32 -0.13 0.27 -0.31 0.12 -0.25 0.19 -0.08 0.16 7 1 0.01 -0.12 0.03 -0.00 0.13 -0.04 0.01 -0.09 0.03 8 8 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 9 1 -0.12 0.04 0.03 0.11 -0.03 -0.02 -0.11 0.03 0.03 10 1 -0.02 0.09 0.03 0.09 -0.11 -0.02 -0.05 0.08 0.01 11 6 0.06 -0.04 -0.05 0.05 -0.05 -0.05 0.01 -0.00 -0.01 12 6 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 13 1 0.07 0.28 0.36 0.09 0.32 0.42 0.02 0.06 0.09 14 1 -0.32 0.15 0.17 -0.39 0.20 0.22 -0.09 0.04 0.05 15 1 -0.16 0.09 0.10 -0.15 0.08 0.08 0.01 -0.01 -0.01 16 1 0.11 0.05 -0.25 -0.18 -0.02 0.10 -0.06 -0.05 0.64 17 1 -0.02 -0.31 -0.09 -0.05 0.15 0.05 -0.06 0.60 0.17 34 35 36 A A A Frequencies -- 1731.8021 1736.1193 2961.4764 Red. masses -- 4.3264 4.5785 1.0815 Frc consts -- 7.6450 8.1307 5.5886 IR Inten -- 11.3713 2.2935 45.2311 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.00 2 6 -0.00 0.01 0.01 0.02 -0.05 0.03 0.02 0.02 -0.08 3 6 0.01 -0.03 0.01 -0.14 0.34 -0.20 0.00 0.00 -0.00 4 6 -0.01 0.02 -0.02 0.16 -0.28 0.19 0.00 0.00 0.00 5 1 -0.02 -0.04 0.01 0.17 0.51 0.00 0.01 0.00 0.00 6 1 0.03 0.01 0.02 -0.38 -0.12 -0.22 -0.00 -0.01 -0.00 7 1 0.01 0.02 0.00 -0.14 -0.37 0.02 -0.02 -0.00 -0.01 8 8 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 9 1 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 10 1 0.01 -0.01 0.01 -0.06 -0.10 -0.02 -0.30 -0.18 0.93 11 6 -0.20 0.22 0.28 -0.02 0.02 0.02 -0.00 -0.00 -0.00 12 6 0.14 -0.21 -0.26 0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 0.30 0.19 0.27 0.02 0.01 0.02 0.00 0.00 0.00 14 1 -0.51 0.09 0.07 -0.04 0.01 -0.00 -0.01 -0.00 -0.01 15 1 0.38 -0.08 -0.07 0.04 -0.01 -0.01 0.00 0.00 0.00 16 1 0.16 -0.01 -0.09 0.07 0.00 0.04 -0.00 0.05 0.00 17 1 0.13 -0.09 -0.03 0.02 -0.00 -0.00 0.02 0.02 -0.06 37 38 39 A A A Frequencies -- 3007.2852 3050.6725 3138.2678 Red. masses -- 1.0690 1.0918 1.0849 Frc consts -- 5.6960 5.9865 6.2952 IR Inten -- 34.8519 20.6421 26.1786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.03 0.02 0.05 -0.07 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 8 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.01 0.01 -0.02 -0.02 -0.01 0.07 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.05 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 13 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.21 0.03 0.02 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.03 0.05 15 1 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 0.65 0.42 0.59 16 1 -0.06 0.95 0.03 0.02 -0.28 -0.03 -0.01 0.03 0.00 17 1 -0.07 -0.12 0.27 -0.22 -0.30 0.87 -0.01 -0.01 0.03 40 41 42 A A A Frequencies -- 3161.7149 3169.1800 3174.8195 Red. masses -- 1.0729 1.0644 1.0772 Frc consts -- 6.3190 6.2986 6.3970 IR Inten -- 12.4329 6.4231 8.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.06 -0.02 -0.04 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 4 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.03 -0.04 0.03 5 1 0.26 0.06 0.17 -0.03 -0.01 -0.02 -0.49 -0.11 -0.31 6 1 -0.18 -0.46 -0.00 0.01 0.03 0.00 0.21 0.54 0.00 7 1 0.67 0.18 0.42 0.03 0.01 0.02 0.46 0.12 0.29 8 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.03 0.04 0.05 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.70 -0.09 -0.08 -0.04 0.01 0.00 14 1 0.00 0.00 0.00 -0.42 -0.31 -0.42 0.02 0.02 0.02 15 1 -0.01 -0.00 -0.01 0.13 0.08 0.12 -0.01 -0.01 -0.01 16 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 17 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 3244.7518 3248.7363 3735.3199 Red. masses -- 1.1159 1.1154 1.0662 Frc consts -- 6.9220 6.9363 8.7647 IR Inten -- 22.5522 11.4960 6.5926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.01 -0.00 -0.07 -0.06 -0.03 -0.00 0.00 -0.00 5 1 0.09 0.02 0.05 0.61 0.12 0.40 0.00 0.00 0.00 6 1 0.03 0.09 -0.00 0.22 0.60 -0.01 -0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.09 0.02 0.06 -0.00 0.00 0.00 8 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.02 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.16 0.95 -0.25 10 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.09 -0.02 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 13 1 0.65 -0.10 -0.09 -0.09 0.01 0.01 -0.00 0.00 0.00 14 1 0.44 0.35 0.46 -0.06 -0.05 -0.07 0.00 -0.00 0.00 15 1 0.06 0.04 0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 533.314194 863.398784 1203.396741 X 0.999871 0.015527 0.003992 Y -0.015557 0.999849 0.007680 Z -0.003872 -0.007741 0.999963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16241 0.10032 0.07197 Rotational constants (GHZ): 3.38401 2.09028 1.49971 Zero-point vibrational energy 385801.7 (Joules/Mol) 92.20882 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.47 171.22 208.42 271.44 384.08 (Kelvin) 435.06 543.67 581.01 720.08 785.81 859.87 985.15 1209.95 1347.76 1349.97 1369.22 1425.43 1443.96 1494.47 1501.86 1506.79 1611.49 1665.33 1778.78 1799.76 1919.54 1929.14 1949.90 2036.36 2076.66 2122.79 2129.37 2164.39 2491.68 2497.89 4260.90 4326.81 4389.24 4515.27 4549.00 4559.74 4567.86 4668.47 4674.21 5374.29 Zero-point correction= 0.146944 (Hartree/Particle) Thermal correction to Energy= 0.155154 Thermal correction to Enthalpy= 0.156098 Thermal correction to Gibbs Free Energy= 0.114649 Sum of electronic and zero-point Energies= -309.666487 Sum of electronic and thermal Energies= -309.658277 Sum of electronic and thermal Enthalpies= -309.657333 Sum of electronic and thermal Free Energies= -309.698782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.360 29.690 87.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.807 Vibrational 95.583 23.728 19.770 Vibration 1 0.605 1.947 3.393 Vibration 2 0.609 1.933 3.117 Vibration 3 0.616 1.908 2.739 Vibration 4 0.633 1.855 2.241 Vibration 5 0.672 1.734 1.616 Vibration 6 0.694 1.669 1.404 Vibration 7 0.748 1.517 1.048 Vibration 8 0.769 1.462 0.949 Vibration 9 0.856 1.249 0.657 Vibration 10 0.901 1.148 0.552 Vibration 11 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.184210D-52 -52.734687 -121.426104 Total V=0 0.715895D+15 14.854849 34.204555 Vib (Bot) 0.181087D-65 -65.742113 -151.376810 Vib (Bot) 1 0.198753D+01 0.298313 0.686890 Vib (Bot) 2 0.171764D+01 0.234933 0.540953 Vib (Bot) 3 0.140182D+01 0.146691 0.337769 Vib (Bot) 4 0.106136D+01 0.025862 0.059549 Vib (Bot) 5 0.725090D+00 -0.139608 -0.321460 Vib (Bot) 6 0.628088D+00 -0.201979 -0.465075 Vib (Bot) 7 0.479195D+00 -0.319488 -0.735649 Vib (Bot) 8 0.440134D+00 -0.356415 -0.820675 Vib (Bot) 9 0.328251D+00 -0.483795 -1.113978 Vib (Bot) 10 0.288392D+00 -0.540017 -1.243435 Vib (Bot) 11 0.250455D+00 -0.601271 -1.384478 Vib (V=0) 0.703757D+02 1.847423 4.253848 Vib (V=0) 1 0.254945D+01 0.406447 0.935879 Vib (V=0) 2 0.228894D+01 0.359634 0.828088 Vib (V=0) 3 0.198832D+01 0.298486 0.687289 Vib (V=0) 4 0.167323D+01 0.223557 0.514759 Vib (V=0) 5 0.138077D+01 0.140121 0.322641 Vib (V=0) 6 0.130280D+01 0.114879 0.264519 Vib (V=0) 7 0.119255D+01 0.076477 0.176095 Vib (V=0) 8 0.116612D+01 0.066744 0.153684 Vib (V=0) 9 0.109812D+01 0.040650 0.093600 Vib (V=0) 10 0.107721D+01 0.032300 0.074373 Vib (V=0) 11 0.105922D+01 0.024986 0.057533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.266469D+06 5.425647 12.493015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012398 -0.000002386 -0.000019109 2 6 0.000016415 0.000023388 0.000015431 3 6 -0.000030108 0.000000622 0.000000969 4 6 0.000001995 0.000007014 -0.000001021 5 1 0.000001459 -0.000000024 -0.000004208 6 1 -0.000000145 0.000000745 -0.000002547 7 1 0.000001070 -0.000002643 0.000000337 8 8 -0.000016396 -0.000006870 -0.000004216 9 1 0.000018283 0.000001280 0.000001601 10 1 0.000005178 -0.000011158 -0.000003946 11 6 -0.000007031 -0.000008267 0.000002165 12 6 0.000008248 0.000000975 0.000001330 13 1 0.000003161 -0.000000001 0.000002760 14 1 -0.000001860 -0.000000756 0.000006203 15 1 -0.000000563 -0.000001629 0.000001606 16 1 0.000008617 -0.000001787 0.000004587 17 1 0.000004075 0.000001499 -0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030108 RMS 0.000008627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026520 RMS 0.000007304 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00198 0.00243 0.00349 0.00914 0.01809 Eigenvalues --- 0.02012 0.03015 0.03161 0.03826 0.04035 Eigenvalues --- 0.04094 0.04436 0.04780 0.06121 0.07829 Eigenvalues --- 0.08479 0.10860 0.10911 0.11205 0.11502 Eigenvalues --- 0.12543 0.13570 0.13758 0.16455 0.16888 Eigenvalues --- 0.17730 0.19088 0.21046 0.24157 0.28051 Eigenvalues --- 0.30591 0.31153 0.32020 0.33247 0.34114 Eigenvalues --- 0.34983 0.35555 0.36174 0.36232 0.36725 Eigenvalues --- 0.36818 0.37829 0.50256 0.64005 0.64408 Angle between quadratic step and forces= 76.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029889 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90604 0.00000 0.00000 0.00005 0.00005 2.90609 R2 2.85103 -0.00001 0.00000 -0.00003 -0.00003 2.85100 R3 2.08181 -0.00001 0.00000 -0.00004 -0.00004 2.08177 R4 2.07752 0.00000 0.00000 0.00001 0.00001 2.07752 R5 2.85149 -0.00003 0.00000 -0.00008 -0.00008 2.85141 R6 2.71440 0.00000 0.00000 0.00003 0.00003 2.71443 R7 2.08741 -0.00001 0.00000 -0.00004 -0.00004 2.08737 R8 2.51781 0.00001 0.00000 0.00002 0.00002 2.51782 R9 2.05883 0.00000 0.00000 0.00000 0.00000 2.05883 R10 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R11 2.05364 -0.00000 0.00000 -0.00000 -0.00000 2.05364 R12 1.83336 -0.00002 0.00000 -0.00004 -0.00004 1.83333 R13 2.52114 0.00001 0.00000 0.00001 0.00001 2.52115 R14 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R15 2.05364 -0.00000 0.00000 -0.00000 -0.00000 2.05364 R16 2.05276 0.00000 0.00000 0.00001 0.00001 2.05277 A1 2.05850 -0.00002 0.00000 -0.00008 -0.00008 2.05842 A2 1.86891 0.00000 0.00000 -0.00001 -0.00001 1.86890 A3 1.89807 0.00001 0.00000 -0.00001 -0.00001 1.89807 A4 1.87354 0.00001 0.00000 0.00011 0.00011 1.87365 A5 1.92184 0.00000 0.00000 -0.00003 -0.00003 1.92181 A6 1.82842 -0.00000 0.00000 0.00003 0.00003 1.82845 A7 2.02976 -0.00001 0.00000 -0.00001 -0.00001 2.02975 A8 1.92317 -0.00000 0.00000 -0.00004 -0.00004 1.92314 A9 1.89072 0.00001 0.00000 0.00001 0.00001 1.89073 A10 1.83023 0.00001 0.00000 0.00002 0.00002 1.83026 A11 1.88465 -0.00000 0.00000 0.00001 0.00001 1.88466 A12 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A13 2.22171 -0.00002 0.00000 -0.00004 -0.00004 2.22167 A14 1.97120 0.00001 0.00000 0.00004 0.00004 1.97124 A15 2.09022 0.00001 0.00000 -0.00000 -0.00000 2.09022 A16 2.13941 -0.00000 0.00000 0.00001 0.00001 2.13942 A17 2.11131 0.00000 0.00000 0.00002 0.00002 2.11133 A18 2.03234 -0.00000 0.00000 -0.00002 -0.00002 2.03232 A19 1.87407 -0.00001 0.00000 -0.00006 -0.00006 1.87401 A20 2.22929 -0.00002 0.00000 -0.00005 -0.00005 2.22923 A21 1.98984 0.00000 0.00000 0.00002 0.00002 1.98986 A22 2.06386 0.00001 0.00000 0.00003 0.00003 2.06389 A23 2.11236 0.00000 0.00000 0.00003 0.00003 2.11239 A24 2.14003 -0.00000 0.00000 -0.00003 -0.00003 2.14000 A25 2.03068 -0.00000 0.00000 -0.00000 -0.00000 2.03068 D1 -1.36727 0.00001 0.00000 -0.00008 -0.00008 -1.36734 D2 2.83693 0.00001 0.00000 -0.00007 -0.00007 2.83686 D3 0.75799 0.00000 0.00000 -0.00006 -0.00006 0.75793 D4 2.80289 0.00000 0.00000 -0.00016 -0.00016 2.80273 D5 0.72390 0.00000 0.00000 -0.00015 -0.00015 0.72375 D6 -1.35504 0.00000 0.00000 -0.00014 -0.00014 -1.35518 D7 0.83603 0.00000 0.00000 -0.00019 -0.00019 0.83583 D8 -1.24296 -0.00000 0.00000 -0.00019 -0.00019 -1.24315 D9 2.96128 -0.00000 0.00000 -0.00017 -0.00017 2.96111 D10 0.10124 0.00000 0.00000 0.00045 0.00045 0.10169 D11 -3.01828 -0.00000 0.00000 0.00029 0.00029 -3.01800 D12 2.21189 0.00000 0.00000 0.00047 0.00047 2.21235 D13 -0.90764 -0.00000 0.00000 0.00031 0.00031 -0.90733 D14 -2.09047 0.00001 0.00000 0.00055 0.00055 -2.08992 D15 1.07319 0.00000 0.00000 0.00039 0.00039 1.07358 D16 0.18058 0.00000 0.00000 0.00039 0.00039 0.18097 D17 -2.94852 0.00000 0.00000 0.00032 0.00032 -2.94821 D18 2.30934 0.00000 0.00000 0.00035 0.00035 2.30969 D19 -0.81977 -0.00000 0.00000 0.00028 0.00028 -0.81949 D20 -1.94788 0.00000 0.00000 0.00037 0.00037 -1.94751 D21 1.20620 0.00000 0.00000 0.00030 0.00030 1.20650 D22 -1.15057 -0.00001 0.00000 -0.00038 -0.00038 -1.15096 D23 2.93574 0.00000 0.00000 -0.00037 -0.00037 2.93538 D24 0.92163 0.00000 0.00000 -0.00039 -0.00039 0.92124 D25 0.02041 -0.00000 0.00000 -0.00012 -0.00012 0.02030 D26 -3.13858 -0.00000 0.00000 -0.00006 -0.00006 -3.13864 D27 -3.13443 -0.00000 0.00000 -0.00004 -0.00004 -3.13446 D28 -0.01024 0.00000 0.00000 0.00002 0.00002 -0.01022 D29 -3.11694 -0.00000 0.00000 -0.00016 -0.00016 -3.11711 D30 0.04140 -0.00000 0.00000 -0.00020 -0.00020 0.04121 D31 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00177 D32 -3.12307 -0.00000 0.00000 -0.00003 -0.00003 -3.12311 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.161166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1016 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4364 -DE/DX = 0.0 ! ! R7 R(2,10) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3324 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0895 -DE/DX = 0.0 ! ! R10 R(4,5) 1.086 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(8,9) 0.9702 -DE/DX = 0.0 ! ! R13 R(11,12) 1.3341 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,11) 117.9434 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.0806 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.7515 -DE/DX = 0.0 ! ! A4 A(11,1,16) 107.3461 -DE/DX = 0.0 ! ! A5 A(11,1,17) 110.1135 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.7606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2967 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.1897 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.3301 -DE/DX = 0.0 ! ! A10 A(3,2,8) 104.8647 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.9825 -DE/DX = 0.0 ! ! A12 A(8,2,10) 108.9624 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.2945 -DE/DX = 0.0 ! ! A14 A(2,3,7) 112.9412 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.7605 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.5793 -DE/DX = 0.0 ! ! A17 A(3,4,6) 120.969 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.4447 -DE/DX = 0.0 ! ! A19 A(2,8,9) 107.3763 -DE/DX = 0.0 ! ! A20 A(1,11,12) 127.7288 -DE/DX = 0.0 ! ! A21 A(1,11,15) 114.0093 -DE/DX = 0.0 ! ! A22 A(12,11,15) 118.2505 -DE/DX = 0.0 ! ! A23 A(11,12,13) 121.0294 -DE/DX = 0.0 ! ! A24 A(11,12,14) 122.6146 -DE/DX = 0.0 ! ! A25 A(13,12,14) 116.3496 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -78.3386 -DE/DX = 0.0 ! ! D2 D(11,1,2,8) 162.5442 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 43.4297 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 160.5936 -DE/DX = 0.0 ! ! D5 D(16,1,2,8) 41.4764 -DE/DX = 0.0 ! ! D6 D(16,1,2,10) -77.6381 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 47.9008 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -71.2164 -DE/DX = 0.0 ! ! D9 D(17,1,2,10) 169.6691 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 5.8008 -DE/DX = 0.0 ! ! D11 D(2,1,11,15) -172.9348 -DE/DX = 0.0 ! ! D12 D(16,1,11,12) 126.7317 -DE/DX = 0.0 ! ! D13 D(16,1,11,15) -52.0039 -DE/DX = 0.0 ! ! D14 D(17,1,11,12) -119.775 -DE/DX = 0.0 ! ! D15 D(17,1,11,15) 61.4894 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 10.3464 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -168.938 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 132.3153 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) -46.9691 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) -111.6053 -DE/DX = 0.0 ! ! D21 D(10,2,3,7) 69.1103 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) -65.9229 -DE/DX = 0.0 ! ! D23 D(3,2,8,9) 168.2058 -DE/DX = 0.0 ! ! D24 D(10,2,8,9) 52.8054 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.1696 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -179.8273 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.5895 -DE/DX = 0.0 ! ! D28 D(7,3,4,6) -0.5864 -DE/DX = 0.0 ! ! D29 D(1,11,12,13) -178.5877 -DE/DX = 0.0 ! ! D30 D(1,11,12,14) 2.3722 -DE/DX = 0.0 ! ! D31 D(15,11,12,13) 0.1011 -DE/DX = 0.0 ! ! D32 D(15,11,12,14) -178.9389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.599268D+00 0.152319D+01 0.508080D+01 x -0.312323D+00 -0.793845D+00 -0.264798D+01 y 0.423891D+00 0.107742D+01 0.359390D+01 z -0.286168D+00 -0.727367D+00 -0.242623D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.636956D+02 0.943871D+01 0.105020D+02 aniso 0.171315D+02 0.253862D+01 0.282460D+01 xx 0.691568D+02 0.102480D+02 0.114024D+02 yx 0.686707D+01 0.101760D+01 0.113223D+01 yy 0.599706D+02 0.888672D+01 0.988781D+01 zx 0.666028D+00 0.986951D-01 0.109813D+00 zy -0.518373D+01 -0.768150D+00 -0.854682D+00 zz 0.619593D+02 0.918143D+01 0.102157D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01149283 -0.26095402 0.01817084 6 -1.39353504 -2.21784952 -1.62670138 6 0.05710905 -3.24361773 -3.85704778 6 2.50346831 -2.92746092 -4.36174949 1 3.75856329 -1.87073278 -3.12898150 1 3.35204902 -3.75503445 -6.03879609 1 -1.12060021 -4.33139393 -5.14875841 8 -3.63594328 -1.12545483 -2.69732581 1 -4.78319005 -0.76392880 -1.31372630 1 -1.93577621 -3.82853061 -0.41469479 6 1.92133556 -1.21190561 1.88585588 6 2.75636391 -3.57317429 2.17445076 1 4.13256261 -4.03940611 3.62570211 1 2.13676727 -5.12011213 0.97573671 1 2.65909515 0.24506821 3.14504982 1 -1.46515639 0.76607949 1.09799120 1 0.83842857 1.17290393 -1.22189215 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.599268D+00 0.152319D+01 0.508080D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.599268D+00 0.152319D+01 0.508080D+01 Dipole polarizability, Alpha (dipole orientation). 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Elapsed time: 0 days 0 hours 9 minutes 30.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:47:46 2019.