Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche5.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche5.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290673.pbs/Gau-534142.inp" -scrdir="/tmp/pbs.2290673.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 534143. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Oct-2020 ****************************************** %chk=hexadiene_gauche5 %nprocshared=20 Will use up to 20 processors via shared memory. %mem=62000MB --------------- #P opt freq pm6 --------------- 1/18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,25=1,41=3900000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) --------------------- hexadiene gauche5 pm6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03838 -0.99256 0.23391 H -1.40473 -1.35023 1.02215 H -2.89586 -1.59801 0.00956 C -1.79853 0.11995 -0.42822 H -2.48416 0.41611 -1.20394 C -0.65595 1.09072 -0.20648 H -0.25472 1.38468 -1.17151 H -1.06676 1.99111 0.24565 C 0.50693 0.5737 0.6708 H 1.14764 1.41053 0.92636 H 0.11083 0.17954 1.60131 C 1.32471 -0.48018 -0.03821 H 0.78556 -1.3491 -0.3687 C 2.61472 -0.37994 -0.28043 H 3.18717 0.47546 0.02913 H 3.15403 -1.15028 -0.79817 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 12 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 1 0 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 8.0 elap: 0.4 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3167 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5156 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0881 estimate D2E/DX2 ! ! R8 R(6,9) 1.5457 estimate D2E/DX2 ! ! R9 R(9,10) 1.0845 estimate D2E/DX2 ! ! R10 R(9,11) 1.0854 estimate D2E/DX2 ! ! R11 R(9,12) 1.5107 estimate D2E/DX2 ! ! R12 R(12,13) 1.0747 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9369 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9313 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1317 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.5979 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.2255 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1576 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.7832 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.8299 estimate D2E/DX2 ! ! A9 A(4,6,9) 115.8463 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.5487 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.4831 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9658 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6699 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4804 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.9769 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.0855 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.214 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2773 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.9008 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.3144 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7762 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9743 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7658 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2599 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.7061 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.3928 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1354 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.4488 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 136.6642 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -108.1584 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 14.1962 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -44.9588 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 70.2186 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -167.4269 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -168.1884 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -51.5428 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 71.084 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 69.1849 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -174.1694 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -51.5426 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -46.4373 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 70.2084 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -167.1649 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -57.7613 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 121.1657 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.1727 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.7542 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 64.4114 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -116.6616 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.7702 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2992 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.6581 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.4113 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038376 -0.992560 0.233905 2 1 0 -1.404730 -1.350227 1.022150 3 1 0 -2.895860 -1.598005 0.009564 4 6 0 -1.798529 0.119953 -0.428222 5 1 0 -2.484162 0.416107 -1.203935 6 6 0 -0.655947 1.090718 -0.206483 7 1 0 -0.254722 1.384678 -1.171514 8 1 0 -1.066763 1.991114 0.245645 9 6 0 0.506931 0.573702 0.670798 10 1 0 1.147636 1.410531 0.926357 11 1 0 0.110830 0.179536 1.601313 12 6 0 1.324708 -0.480176 -0.038206 13 1 0 0.785562 -1.349098 -0.368699 14 6 0 2.614715 -0.379939 -0.280432 15 1 0 3.187166 0.475456 0.029134 16 1 0 3.154034 -1.150279 -0.798173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072736 0.000000 3 H 1.073392 1.819394 0.000000 4 C 1.316672 2.102400 2.084987 0.000000 5 H 2.061662 3.039830 2.387200 1.076815 0.000000 6 C 2.538720 2.833448 3.506154 1.515601 2.189151 7 H 3.287535 3.689768 4.155352 2.129637 2.430964 8 H 3.137910 3.446990 4.035233 2.119156 2.567284 9 C 3.020371 2.734849 4.090541 2.594008 3.533567 10 H 4.050310 3.761055 5.122661 3.490038 4.326312 11 H 2.804051 2.229916 3.838424 2.787152 3.828755 12 C 3.412758 3.054697 4.366351 3.204197 4.082859 13 H 2.909446 2.594579 3.709165 2.973076 3.808499 14 C 4.721345 4.335218 5.651037 4.443924 5.242623 15 H 5.431693 5.040308 6.426728 5.019234 5.804132 16 H 5.296337 4.912829 6.119977 5.126230 5.865787 6 7 8 9 10 6 C 0.000000 7 H 1.085670 0.000000 8 H 1.088073 1.742273 0.000000 9 C 1.545708 2.152187 2.160168 0.000000 10 H 2.153722 2.523557 2.388307 1.084480 0.000000 11 H 2.164792 3.045417 2.550760 1.085413 1.745245 12 C 2.533578 2.693820 3.450649 1.510664 2.129908 13 H 2.838479 3.033189 3.868532 2.203486 3.069824 14 C 3.586855 3.484475 4.410434 2.501404 2.610449 15 H 3.899177 3.756971 4.521063 2.757725 2.416414 16 H 4.459610 4.264388 5.364050 3.483840 3.682035 11 12 13 14 15 11 H 0.000000 12 C 2.144001 0.000000 13 H 2.583202 1.074676 0.000000 14 C 3.181732 1.316373 2.071922 0.000000 15 H 3.467443 2.094401 3.042198 1.074817 0.000000 16 H 4.097198 2.091177 2.415292 1.073473 1.824431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.038376 -0.992560 0.233905 2 1 0 -1.404730 -1.350227 1.022150 3 1 0 -2.895860 -1.598005 0.009564 4 6 0 -1.798529 0.119953 -0.428222 5 1 0 -2.484162 0.416107 -1.203935 6 6 0 -0.655947 1.090718 -0.206483 7 1 0 -0.254722 1.384678 -1.171514 8 1 0 -1.066763 1.991114 0.245645 9 6 0 0.506931 0.573702 0.670798 10 1 0 1.147636 1.410531 0.926357 11 1 0 0.110830 0.179536 1.601313 12 6 0 1.324708 -0.480176 -0.038206 13 1 0 0.785562 -1.349098 -0.368699 14 6 0 2.614715 -0.379939 -0.280432 15 1 0 3.187166 0.475456 0.029134 16 1 0 3.154034 -1.150279 -0.798173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704756 1.9584920 1.7379978 Leave Link 202 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 104.079700248 ECS= 2.917648273 EG= 0.287847568 EHC= 0.000551199 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.285747289 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2846908262 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Simple Huckel Guess. JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.138886087706084 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138886087706084 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 3.48D-02 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.56D-03 MaxDP=6.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.443312481951352E-01 Delta-E= -0.094554839511 Rises=F Damp=F DIIS: error= 6.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.443312481951352E-01 IErMin= 2 ErrMin= 6.51D-03 ErrMax= 6.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 3.48D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.51D-02 Coeff-Com: -0.343D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D+00 0.132D+01 RMSDP=3.21D-03 MaxDP=2.24D-02 DE=-9.46D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.356701300822522E-01 Delta-E= -0.008661118113 Rises=F Damp=F DIIS: error= 9.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.356701300822522E-01 IErMin= 3 ErrMin= 9.93D-04 ErrMax= 9.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-05 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03 Coeff-Com: 0.108D+00-0.494D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.107D+00-0.489D+00 0.138D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=7.44D-04 MaxDP=6.41D-03 DE=-8.66D-03 OVMax= 5.83D-03 Cycle 4 Pass 1 IDiag 3: E= 0.352960092756121E-01 Delta-E= -0.000374120807 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.352960092756121E-01 IErMin= 4 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 6.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.623D-01 0.297D+00-0.108D+01 0.185D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.621D-01 0.296D+00-0.108D+01 0.184D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=3.46D-03 DE=-3.74D-04 OVMax= 3.28D-03 Cycle 5 Pass 1 IDiag 3: E= 0.352305859807984E-01 Delta-E= -0.000065423295 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.352305859807984E-01 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 8.90D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.465D-01-0.227D+00 0.898D+00-0.175D+01 0.204D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.465D-01-0.227D+00 0.897D+00-0.175D+01 0.203D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.33D-03 DE=-6.54D-05 OVMax= 1.47D-03 Cycle 6 Pass 1 IDiag 3: E= 0.352243593630135E-01 Delta-E= -0.000006226618 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.352243593630135E-01 IErMin= 6 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 7.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.586D-01-0.238D+00 0.469D+00-0.648D+00 0.137D+01 Coeff: -0.119D-01 0.586D-01-0.238D+00 0.469D+00-0.648D+00 0.137D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=2.03D-04 DE=-6.23D-06 OVMax= 2.06D-04 Cycle 7 Pass 1 IDiag 3: E= 0.352242050507812E-01 Delta-E= -0.000000154312 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.352242050507812E-01 IErMin= 7 ErrMin= 5.19D-06 ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.906D-02 0.394D-01-0.772D-01 0.113D+00-0.452D+00 Coeff-Com: 0.138D+01 Coeff: 0.180D-02-0.906D-02 0.394D-01-0.772D-01 0.113D+00-0.452D+00 Coeff: 0.138D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=3.57D-05 DE=-1.54D-07 OVMax= 2.65D-05 Cycle 8 Pass 1 IDiag 3: E= 0.352241982395469E-01 Delta-E= -0.000000006811 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.352241982395469E-01 IErMin= 8 ErrMin= 5.18D-07 ErrMax= 5.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.630D-03-0.382D-02 0.740D-02-0.127D-01 0.113D+00 Coeff-Com: -0.496D+00 0.139D+01 Coeff: -0.106D-03 0.630D-03-0.382D-02 0.740D-02-0.127D-01 0.113D+00 Coeff: -0.496D+00 0.139D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.55D-07 MaxDP=3.29D-06 DE=-6.81D-09 OVMax= 4.05D-06 Cycle 9 Pass 1 IDiag 3: E= 0.352241980699262E-01 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.352241980699262E-01 IErMin= 9 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.136D-03 0.116D-02-0.220D-02 0.398D-02-0.475D-01 Coeff-Com: 0.224D+00-0.745D+00 0.157D+01 Coeff: 0.171D-04-0.136D-03 0.116D-02-0.220D-02 0.398D-02-0.475D-01 Coeff: 0.224D+00-0.745D+00 0.157D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=1.36D-06 DE=-1.70D-10 OVMax= 8.60D-07 Cycle 10 Pass 1 IDiag 3: E= 0.352241980598933E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.352241980598933E-01 IErMin=10 ErrMin= 5.56D-08 ErrMax= 5.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-05 0.539D-04-0.526D-03 0.985D-03-0.181D-02 0.237D-01 Coeff-Com: -0.114D+00 0.388D+00-0.974D+00 0.168D+01 Coeff: -0.563D-05 0.539D-04-0.526D-03 0.985D-03-0.181D-02 0.237D-01 Coeff: -0.114D+00 0.388D+00-0.974D+00 0.168D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=4.79D-07 DE=-1.00D-11 OVMax= 2.69D-07 Cycle 11 Pass 1 IDiag 3: E= 0.352241980590691E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.352241980590691E-01 IErMin=11 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-05-0.287D-04 0.313D-03-0.585D-03 0.109D-02-0.149D-01 Coeff-Com: 0.721D-01-0.248D+00 0.645D+00-0.131D+01 0.185D+01 Coeff: 0.241D-05-0.287D-04 0.313D-03-0.585D-03 0.109D-02-0.149D-01 Coeff: 0.721D-01-0.248D+00 0.645D+00-0.131D+01 0.185D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.40D-07 DE=-8.24D-13 OVMax= 1.12D-07 Cycle 12 Pass 1 IDiag 3: E= 0.352241980589270E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.30D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.352241980589270E-01 IErMin=12 ErrMin= 4.30D-09 ErrMax= 4.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-15 BMatP= 1.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-06 0.154D-04-0.186D-03 0.347D-03-0.656D-03 0.926D-02 Coeff-Com: -0.448D-01 0.154D+00-0.406D+00 0.854D+00-0.148D+01 0.191D+01 Coeff: -0.973D-06 0.154D-04-0.186D-03 0.347D-03-0.656D-03 0.926D-02 Coeff: -0.448D-01 0.154D+00-0.406D+00 0.854D+00-0.148D+01 0.191D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=5.59D-08 DE=-1.42D-13 OVMax= 5.45D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.352241980589E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0007 KE=-5.063333215297D+01 PE=-2.067267887571D+02 EE= 1.181106542820D+02 Leave Link 502 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) Virtual (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 -- -1.06499 -0.99909 -0.93048 -0.83502 -0.72569 Alpha occ. eigenvalues -- -0.68978 -0.61532 -0.57463 -0.55181 -0.53723 Alpha occ. eigenvalues -- -0.49981 -0.47397 -0.45793 -0.43841 -0.42580 Alpha occ. eigenvalues -- -0.37679 -0.37267 Alpha virt. eigenvalues -- 0.04728 0.04889 0.14534 0.15255 0.16127 Alpha virt. eigenvalues -- 0.20259 0.20966 0.21166 0.22091 0.22394 Alpha virt. eigenvalues -- 0.22756 0.23310 0.23406 0.24223 0.24472 Alpha virt. eigenvalues -- 0.24760 0.25125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.374717 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844127 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077004 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874033 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269443 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854460 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857031 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862269 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853234 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.069665 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.864488 0.000000 0.000000 0.000000 14 C 0.000000 4.385049 0.000000 0.000000 15 H 0.000000 0.000000 0.847626 0.000000 16 H 0.000000 0.000000 0.000000 0.846425 Mulliken charges: 1 1 C -0.374717 2 H 0.155873 3 H 0.150829 4 C -0.077004 5 H 0.125967 6 C -0.269443 7 H 0.145540 8 H 0.142969 9 C -0.271260 10 H 0.137731 11 H 0.146766 12 C -0.069665 13 H 0.135512 14 C -0.385049 15 H 0.152374 16 H 0.153575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068015 4 C 0.048963 6 C 0.019066 9 C 0.013238 12 C 0.065847 14 C -0.079099 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2821 Y= 0.5858 Z= 0.0064 Tot= 0.6502 N-N= 1.392846908262D+02 E-N=-2.067267887105D+02 KE=-5.063333215297D+01 Leave Link 601 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.11006033D-01 2.30471843D-01 2.52628188D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241642 -0.011589940 0.009316927 2 1 0.000288454 -0.004671604 0.003819339 3 1 -0.002277072 -0.005683941 0.002078725 4 6 0.011711723 0.020034229 -0.004496228 5 1 -0.003583899 0.006673709 -0.008556776 6 6 -0.003594351 -0.019563724 0.004399547 7 1 0.004169720 0.003898414 -0.011612904 8 1 -0.004030033 0.009650105 0.004906957 9 6 -0.002201128 -0.006707340 -0.016362790 10 1 0.006055870 0.010860794 0.005147323 11 1 -0.002915130 -0.004949643 0.010452290 12 6 -0.022353959 0.003585952 0.005058886 13 1 -0.009389399 -0.006736036 -0.001295883 14 6 0.015943761 0.004968339 -0.000456505 15 1 0.006263156 0.000968824 -0.001088074 16 1 0.005670646 -0.000738137 -0.001310833 ------------------------------------------------------------------- Cartesian Forces: Max 0.022353959 RMS 0.008383925 Leave Link 716 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028240499 RMS 0.006381720 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63817D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00560 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04104 0.05281 0.05404 0.09218 0.09835 Eigenvalues --- 0.12758 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28019 0.30794 0.31284 Eigenvalues --- 0.35036 0.35318 0.35348 0.35458 0.36382 Eigenvalues --- 0.36628 0.36645 0.36795 0.36805 0.36886 Eigenvalues --- 0.62768 0.62844 RFO step: Lambda=-6.85391381D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03760717 RMS(Int)= 0.00048386 Iteration 2 RMS(Cart)= 0.00075160 RMS(Int)= 0.00007803 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007803 ITry= 1 IFail=0 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02718 0.00453 0.00000 0.01207 0.01207 2.03925 R2 2.02842 0.00459 0.00000 0.01224 0.01224 2.04066 R3 2.48815 0.02651 0.00000 0.04178 0.04178 2.52993 R4 2.03489 0.01028 0.00000 0.02774 0.02774 2.06262 R5 2.86407 -0.00818 0.00000 -0.02598 -0.02598 2.83809 R6 2.05162 0.01292 0.00000 0.03588 0.03588 2.08750 R7 2.05616 0.01155 0.00000 0.03232 0.03232 2.08848 R8 2.92096 -0.00254 0.00000 -0.00884 -0.00884 2.91212 R9 2.04937 0.01317 0.00000 0.03644 0.03644 2.08581 R10 2.05113 0.01182 0.00000 0.03281 0.03281 2.08394 R11 2.85474 -0.00395 0.00000 -0.01235 -0.01235 2.84239 R12 2.03084 0.01056 0.00000 0.02828 0.02828 2.05912 R13 2.48759 0.02824 0.00000 0.04445 0.04445 2.53204 R14 2.03111 0.00379 0.00000 0.01017 0.01017 2.04128 R15 2.02857 0.00401 0.00000 0.01070 0.01070 2.03927 A1 2.02348 -0.00577 0.00000 -0.03457 -0.03458 1.98890 A2 2.14556 0.00232 0.00000 0.01392 0.01392 2.15947 A3 2.11415 0.00345 0.00000 0.02067 0.02066 2.13480 A4 2.06992 0.00675 0.00000 0.03792 0.03789 2.10782 A5 2.22050 -0.00340 0.00000 -0.01491 -0.01494 2.20556 A6 1.99243 -0.00335 0.00000 -0.02268 -0.02270 1.96972 A7 1.89863 0.00045 0.00000 0.00263 0.00266 1.90128 A8 1.88199 0.00091 0.00000 0.00231 0.00228 1.88426 A9 2.02190 -0.00228 0.00000 -0.01032 -0.01032 2.01158 A10 1.85963 -0.00047 0.00000 -0.00113 -0.00114 1.85849 A11 1.89339 0.00125 0.00000 0.00871 0.00872 1.90211 A12 1.90181 0.00025 0.00000 -0.00166 -0.00168 1.90013 A13 1.89665 0.00034 0.00000 0.00588 0.00590 1.90254 A14 1.91079 0.00206 0.00000 0.00550 0.00532 1.91611 A15 1.95437 -0.00348 0.00000 -0.01426 -0.01432 1.94004 A16 1.86899 -0.00126 0.00000 -0.00961 -0.00953 1.85946 A17 1.90614 0.00293 0.00000 0.02692 0.02698 1.93313 A18 1.92470 -0.00048 0.00000 -0.01385 -0.01388 1.91082 A19 2.02285 -0.00410 0.00000 -0.02584 -0.02588 1.99697 A20 2.16970 -0.00170 0.00000 -0.00743 -0.00748 2.16222 A21 2.09049 0.00580 0.00000 0.03355 0.03351 2.12400 A22 2.12885 0.00414 0.00000 0.02482 0.02481 2.15367 A23 2.12521 0.00226 0.00000 0.01355 0.01355 2.13876 A24 2.02912 -0.00640 0.00000 -0.03837 -0.03837 1.99075 D1 -3.13646 -0.00014 0.00000 -0.00745 -0.00758 3.13914 D2 -0.02431 0.00011 0.00000 0.00684 0.00696 -0.01734 D3 0.00236 0.00015 0.00000 -0.00012 -0.00025 0.00212 D4 3.11452 0.00040 0.00000 0.01417 0.01430 3.12882 D5 2.38524 -0.00005 0.00000 0.00015 0.00024 2.38548 D6 -1.88772 0.00011 0.00000 0.00139 0.00148 -1.88624 D7 0.24777 -0.00043 0.00000 -0.00608 -0.00599 0.24178 D8 -0.78468 0.00034 0.00000 0.01477 0.01468 -0.77000 D9 1.22555 0.00050 0.00000 0.01601 0.01592 1.24147 D10 -2.92215 -0.00004 0.00000 0.00854 0.00845 -2.91370 D11 -2.93544 0.00073 0.00000 0.01968 0.01966 -2.91579 D12 -0.89959 0.00056 0.00000 0.01455 0.01454 -0.88505 D13 1.24065 -0.00096 0.00000 -0.00889 -0.00891 1.23174 D14 1.20751 0.00077 0.00000 0.01663 0.01663 1.22414 D15 -3.03983 0.00060 0.00000 0.01150 0.01152 -3.02831 D16 -0.89959 -0.00092 0.00000 -0.01194 -0.01194 -0.91153 D17 -0.81048 0.00051 0.00000 0.01415 0.01415 -0.79633 D18 1.22537 0.00034 0.00000 0.00902 0.00904 1.23441 D19 -2.91758 -0.00117 0.00000 -0.01442 -0.01442 -2.93199 D20 -1.00812 0.00002 0.00000 0.01303 0.01307 -0.99506 D21 2.11474 0.00048 0.00000 0.03107 0.03086 2.14560 D22 -3.10970 -0.00014 0.00000 -0.00331 -0.00322 -3.11292 D23 0.01316 0.00032 0.00000 0.01473 0.01458 0.02775 D24 1.12419 -0.00009 0.00000 0.00040 0.00063 1.12482 D25 -2.03613 0.00038 0.00000 0.01844 0.01843 -2.01770 D26 0.01344 -0.00031 0.00000 -0.01222 -0.01238 0.00106 D27 -3.12936 -0.00045 0.00000 -0.01590 -0.01607 3.13775 D28 3.13563 0.00006 0.00000 0.00586 0.00603 -3.14153 D29 -0.00718 -0.00008 0.00000 0.00217 0.00234 -0.00484 Item Value Threshold Converged? Maximum Force 0.028240 0.000450 NO RMS Force 0.006382 0.000300 NO Maximum Displacement 0.154992 0.001800 NO RMS Displacement 0.037969 0.001200 NO Predicted change in Energy=-3.514557D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003345 -1.001260 0.246590 2 1 0 -1.363829 -1.354519 1.040777 3 1 0 -2.843585 -1.647366 0.040030 4 6 0 -1.786459 0.130641 -0.434658 5 1 0 -2.464458 0.441335 -1.231617 6 6 0 -0.661311 1.100806 -0.214681 7 1 0 -0.256309 1.408376 -1.195316 8 1 0 -1.082042 2.010888 0.250242 9 6 0 0.493136 0.580594 0.663612 10 1 0 1.137623 1.429621 0.950114 11 1 0 0.089849 0.162318 1.600904 12 6 0 1.289065 -0.474243 -0.054871 13 1 0 0.703544 -1.329674 -0.390605 14 6 0 2.607833 -0.392805 -0.277450 15 1 0 3.214470 0.441567 0.042926 16 1 0 3.158312 -1.164768 -0.792795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079123 0.000000 3 H 1.079872 1.810230 0.000000 4 C 1.338782 2.135702 2.122299 0.000000 5 H 2.116318 3.098427 2.474570 1.091493 0.000000 6 C 2.536239 2.845756 3.518473 1.501855 2.172648 7 H 3.307200 3.722942 4.190183 2.133674 2.410893 8 H 3.149896 3.468474 4.065716 2.121466 2.563294 9 C 2.984725 2.708363 4.060341 2.570060 3.515487 10 H 4.033585 3.743917 5.113328 3.486431 4.325696 11 H 2.751280 2.174331 3.783691 2.768582 3.824331 12 C 3.347923 3.002195 4.296978 3.157368 4.038805 13 H 2.800200 2.514657 3.587269 2.886966 3.725588 14 C 4.680577 4.293800 5.602917 4.428151 5.228228 15 H 5.417456 5.018212 6.408095 5.033295 5.820196 16 H 5.267804 4.883415 6.078591 5.124169 5.864100 6 7 8 9 10 6 C 0.000000 7 H 1.104658 0.000000 8 H 1.105177 1.770450 0.000000 9 C 1.541028 2.168525 2.167441 0.000000 10 H 2.168186 2.558587 2.398876 1.103764 0.000000 11 H 2.177464 3.080800 2.571930 1.102774 1.768450 12 C 2.512029 2.689433 3.448350 1.504129 2.158154 13 H 2.793029 3.010945 3.841660 2.191978 3.098332 14 C 3.594735 3.505716 4.435243 2.510985 2.643798 15 H 3.939878 3.809760 4.578839 2.794681 2.472355 16 H 4.478455 4.294500 5.399381 3.502938 3.721797 11 12 13 14 15 11 H 0.000000 12 C 2.141243 0.000000 13 H 2.562961 1.089639 0.000000 14 C 3.190081 1.339897 2.125287 0.000000 15 H 3.502647 2.134352 3.103223 1.080197 0.000000 16 H 4.111741 2.124956 2.492958 1.079136 1.811600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.77D-02 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 -1.997403 -1.014532 0.235218 2 1 0 -1.357122 -1.374020 1.025986 3 1 0 -2.834447 -1.662046 0.020261 4 6 0 -1.784986 0.126151 -0.432657 5 1 0 -2.463550 0.442934 -1.226733 6 6 0 -0.664538 1.098847 -0.200219 7 1 0 -0.259903 1.419586 -1.176778 8 1 0 -1.089938 2.001557 0.274720 9 6 0 0.491344 0.573803 0.673298 10 1 0 1.131621 1.422401 0.970318 11 1 0 0.088979 0.142875 1.605239 12 6 0 1.292874 -0.469002 -0.056435 13 1 0 0.711645 -1.323164 -0.402691 14 6 0 2.611492 -0.378960 -0.276577 15 1 0 3.213951 0.454419 0.054102 16 1 0 3.166059 -1.142385 -0.800192 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2376788 1.9891879 1.7578213 Leave Link 202 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 104.049306000 ECS= 2.822317240 EG= 0.286312196 EHC= 0.000480700 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.158416136 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1573596733 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 -0.004765 0.000137 -0.002250 Ang= -0.60 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.337328269658315E-01 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.337328269658315E-01 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-04 BMatP= 3.76D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.06D-03 MaxDP=6.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.323781255023619E-01 Delta-E= -0.001354701463 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.323781255023619E-01 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 3.76D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.589D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.581D+00 0.158D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=5.34D-03 DE=-1.35D-03 OVMax= 4.75D-03 Cycle 3 Pass 1 IDiag 3: E= 0.320485059767748E-01 Delta-E= -0.000329619526 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.320485059767748E-01 IErMin= 3 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.330D+00-0.994D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.329D+00-0.991D+00 0.166D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=1.90D-03 DE=-3.30D-04 OVMax= 1.88D-03 Cycle 4 Pass 1 IDiag 3: E= 0.320305460364239E-01 Delta-E= -0.000017959940 Rises=F Damp=F DIIS: error= 4.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.320305460364239E-01 IErMin= 4 ErrMin= 4.62D-05 ErrMax= 4.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-08 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.500D+00-0.937D+00 0.160D+01 Coeff: -0.164D+00 0.500D+00-0.937D+00 0.160D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=3.41D-04 DE=-1.80D-05 OVMax= 3.78D-04 Cycle 5 Pass 1 IDiag 3: E= 0.320299095938026E-01 Delta-E= -0.000000636443 Rises=F Damp=F DIIS: error= 8.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.320299095938026E-01 IErMin= 5 ErrMin= 8.36D-06 ErrMax= 8.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-09 BMatP= 8.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-01-0.229D+00 0.437D+00-0.864D+00 0.158D+01 Coeff: 0.748D-01-0.229D+00 0.437D+00-0.864D+00 0.158D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=5.03D-05 DE=-6.36D-07 OVMax= 9.66D-05 Cycle 6 Pass 1 IDiag 3: E= 0.320298809522797E-01 Delta-E= -0.000000028642 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.320298809522797E-01 IErMin= 6 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 3.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.942D-01-0.181D+00 0.366D+00-0.802D+00 0.155D+01 Coeff: -0.308D-01 0.942D-01-0.181D+00 0.366D+00-0.802D+00 0.155D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.39D-05 DE=-2.86D-08 OVMax= 2.66D-05 Cycle 7 Pass 1 IDiag 3: E= 0.320298794244422E-01 Delta-E= -0.000000001528 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.320298794244422E-01 IErMin= 7 ErrMin= 6.14D-07 ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.361D-01 0.693D-01-0.141D+00 0.324D+00-0.808D+00 Coeff-Com: 0.158D+01 Coeff: 0.118D-01-0.361D-01 0.693D-01-0.141D+00 0.324D+00-0.808D+00 Coeff: 0.158D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=3.79D-06 DE=-1.53D-09 OVMax= 6.09D-06 Cycle 8 Pass 1 IDiag 3: E= 0.320298793243410E-01 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.320298793243410E-01 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.666D-02-0.128D-01 0.259D-01-0.615D-01 0.177D+00 Coeff-Com: -0.522D+00 0.139D+01 Coeff: -0.217D-02 0.666D-02-0.128D-01 0.259D-01-0.615D-01 0.177D+00 Coeff: -0.522D+00 0.139D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=8.59D-07 DE=-1.00D-10 OVMax= 8.55D-07 Cycle 9 Pass 1 IDiag 3: E= 0.320298793197082E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.320298793197082E-01 IErMin= 9 ErrMin= 2.99D-08 ErrMax= 2.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-14 BMatP= 6.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.152D-02 0.294D-02-0.582D-02 0.140D-01-0.478D-01 Coeff-Com: 0.191D+00-0.773D+00 0.162D+01 Coeff: 0.495D-03-0.152D-02 0.294D-02-0.582D-02 0.140D-01-0.478D-01 Coeff: 0.191D+00-0.773D+00 0.162D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=3.61D-07 DE=-4.63D-12 OVMax= 3.05D-07 Cycle 10 Pass 1 IDiag 3: E= 0.320298793193672E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.64D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.320298793193672E-01 IErMin=10 ErrMin= 9.64D-09 ErrMax= 9.64D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-15 BMatP= 7.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-04 0.254D-03-0.499D-03 0.932D-03-0.244D-02 0.124D-01 Coeff-Com: -0.690D-01 0.348D+00-0.103D+01 0.174D+01 Coeff: -0.817D-04 0.254D-03-0.499D-03 0.932D-03-0.244D-02 0.124D-01 Coeff: -0.690D-01 0.348D+00-0.103D+01 0.174D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.46D-07 DE=-3.41D-13 OVMax= 1.22D-07 Cycle 11 Pass 1 IDiag 3: E= 0.320298793191682E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.77D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.320298793191682E-01 IErMin=11 ErrMin= 2.77D-09 ErrMax= 2.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-16 BMatP= 8.16D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-04-0.477D-04 0.962D-04-0.154D-03 0.449D-03-0.373D-02 Coeff-Com: 0.255D-01-0.141D+00 0.465D+00-0.101D+01 0.167D+01 Coeff: 0.150D-04-0.477D-04 0.962D-04-0.154D-03 0.449D-03-0.373D-02 Coeff: 0.255D-01-0.141D+00 0.465D+00-0.101D+01 0.167D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=3.28D-08 DE=-1.99D-13 OVMax= 2.93D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.320298793192E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0006 KE=-5.056758990339D+01 PE=-2.067054773762D+02 EE= 1.181477374857D+02 Leave Link 502 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.23042992D-01 2.37154627D-01 1.23242794D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198657 0.009188423 -0.006073624 2 1 -0.000855412 -0.000565129 0.000181567 3 1 0.000555153 -0.000407736 0.000835718 4 6 -0.001047219 -0.007486724 0.005026490 5 1 -0.001050222 -0.000271693 -0.000626833 6 6 0.000135154 -0.006284885 0.003241815 7 1 0.001212031 0.001633443 -0.002544113 8 1 -0.000666223 0.003173325 0.000848184 9 6 0.000743681 -0.000828377 -0.006969629 10 1 0.000949014 0.001811194 0.001555637 11 1 -0.000336831 -0.000882756 0.003560319 12 6 0.010414750 0.002176720 -0.000579859 13 1 -0.000321638 -0.000745351 -0.000760106 14 6 -0.011907597 -0.000139953 0.002937753 15 1 0.000253892 -0.001071899 -0.000838692 16 1 0.000722809 0.000701397 0.000205374 ------------------------------------------------------------------- Cartesian Forces: Max 0.011907597 RMS 0.003591193 Leave Link 716 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011172358 RMS 0.002049289 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20493D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.19D-03 DEPred=-3.51D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8172D-01 Trust test= 9.09D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00559 0.00624 0.01705 0.01740 Eigenvalues --- 0.03189 0.03192 0.03194 0.03196 0.03746 Eigenvalues --- 0.04180 0.05287 0.05375 0.09110 0.09752 Eigenvalues --- 0.12636 0.13104 0.15091 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16239 0.21793 0.21948 Eigenvalues --- 0.21999 0.22380 0.27930 0.29935 0.31081 Eigenvalues --- 0.31921 0.35119 0.35334 0.35445 0.36331 Eigenvalues --- 0.36591 0.36683 0.36798 0.36847 0.36947 Eigenvalues --- 0.62796 0.81013 RFO step: Lambda=-6.88201829D-04 EMin= 2.29570066D-03 Quartic linear search produced a step of -0.05431. Iteration 1 RMS(Cart)= 0.05650225 RMS(Int)= 0.00069091 Iteration 2 RMS(Cart)= 0.00119354 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001213 ITry= 1 IFail=0 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 4.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03925 -0.00019 -0.00066 0.00131 0.00065 2.03990 R2 2.04066 -0.00035 -0.00066 0.00092 0.00026 2.04092 R3 2.52993 -0.00966 -0.00227 -0.00833 -0.01060 2.51933 R4 2.06262 0.00103 -0.00151 0.00679 0.00528 2.06790 R5 2.83809 0.00070 0.00141 -0.00170 -0.00029 2.83780 R6 2.08750 0.00316 -0.00195 0.01375 0.01180 2.09930 R7 2.08848 0.00322 -0.00176 0.01346 0.01171 2.10019 R8 2.91212 -0.00046 0.00048 -0.00287 -0.00239 2.90973 R9 2.08581 0.00235 -0.00198 0.01165 0.00967 2.09548 R10 2.08394 0.00348 -0.00178 0.01415 0.01237 2.09631 R11 2.84239 -0.00155 0.00067 -0.00650 -0.00583 2.83656 R12 2.05912 0.00099 -0.00154 0.00674 0.00521 2.06433 R13 2.53204 -0.01117 -0.00241 -0.01018 -0.01260 2.51944 R14 2.04128 -0.00093 -0.00055 -0.00090 -0.00145 2.03982 R15 2.03927 -0.00023 -0.00058 0.00099 0.00041 2.03968 A1 1.98890 -0.00136 0.00188 -0.01309 -0.01122 1.97768 A2 2.15947 0.00063 -0.00076 0.00578 0.00501 2.16449 A3 2.13480 0.00073 -0.00112 0.00734 0.00621 2.14102 A4 2.10782 -0.00097 -0.00206 0.00021 -0.00185 2.10596 A5 2.20556 0.00047 0.00081 -0.00020 0.00060 2.20617 A6 1.96972 0.00050 0.00123 -0.00008 0.00115 1.97087 A7 1.90128 -0.00038 -0.00014 0.00246 0.00230 1.90358 A8 1.88426 -0.00067 -0.00012 0.00008 -0.00005 1.88421 A9 2.01158 0.00265 0.00056 0.01251 0.01305 2.02463 A10 1.85849 -0.00012 0.00006 -0.01034 -0.01030 1.84819 A11 1.90211 -0.00101 -0.00047 -0.00356 -0.00408 1.89802 A12 1.90013 -0.00066 0.00009 -0.00295 -0.00289 1.89724 A13 1.90254 -0.00021 -0.00032 -0.00004 -0.00037 1.90217 A14 1.91611 0.00029 -0.00029 0.00524 0.00495 1.92106 A15 1.94004 0.00082 0.00078 0.00396 0.00472 1.94476 A16 1.85946 -0.00055 0.00052 -0.01239 -0.01187 1.84759 A17 1.93313 -0.00010 -0.00147 0.00415 0.00267 1.93580 A18 1.91082 -0.00031 0.00075 -0.00152 -0.00079 1.91004 A19 1.99697 0.00076 0.00141 -0.00001 0.00140 1.99837 A20 2.16222 -0.00083 0.00041 -0.00467 -0.00426 2.15796 A21 2.12400 0.00007 -0.00182 0.00468 0.00286 2.12686 A22 2.15367 0.00069 -0.00135 0.00769 0.00634 2.16001 A23 2.13876 0.00068 -0.00074 0.00599 0.00525 2.14401 A24 1.99075 -0.00136 0.00208 -0.01367 -0.01159 1.97916 D1 3.13914 0.00033 0.00041 0.01068 0.01110 -3.13295 D2 -0.01734 0.00019 -0.00038 0.00430 0.00392 -0.01343 D3 0.00212 0.00004 0.00001 0.00306 0.00307 0.00519 D4 3.12882 -0.00011 -0.00078 -0.00333 -0.00411 3.12471 D5 2.38548 0.00059 -0.00001 0.03798 0.03799 2.42347 D6 -1.88624 -0.00011 -0.00008 0.02713 0.02703 -1.85920 D7 0.24178 0.00032 0.00033 0.03183 0.03214 0.27392 D8 -0.77000 0.00044 -0.00080 0.03203 0.03126 -0.73874 D9 1.24147 -0.00026 -0.00086 0.02118 0.02030 1.26177 D10 -2.91370 0.00017 -0.00046 0.02588 0.02541 -2.88829 D11 -2.91579 0.00051 -0.00107 0.06048 0.05941 -2.85638 D12 -0.88505 -0.00010 -0.00079 0.04850 0.04770 -0.83735 D13 1.23174 0.00024 0.00048 0.05271 0.05319 1.28493 D14 1.22414 -0.00009 -0.00090 0.05111 0.05022 1.27435 D15 -3.02831 -0.00070 -0.00063 0.03913 0.03851 -2.98980 D16 -0.91153 -0.00036 0.00065 0.04334 0.04400 -0.86752 D17 -0.79633 0.00096 -0.00077 0.06696 0.06618 -0.73015 D18 1.23441 0.00035 -0.00049 0.05498 0.05447 1.28888 D19 -2.93199 0.00069 0.00078 0.05919 0.05997 -2.87203 D20 -0.99506 0.00002 -0.00071 0.02278 0.02207 -0.97299 D21 2.14560 0.00001 -0.00168 0.02446 0.02280 2.16840 D22 -3.11292 -0.00021 0.00017 0.01730 0.01746 -3.09545 D23 0.02775 -0.00022 -0.00079 0.01898 0.01819 0.04594 D24 1.12482 0.00071 -0.00003 0.03091 0.03086 1.15568 D25 -2.01770 0.00070 -0.00100 0.03259 0.03159 -1.98612 D26 0.00106 -0.00016 0.00067 -0.00612 -0.00544 -0.00438 D27 3.13775 0.00002 0.00087 -0.00143 -0.00055 3.13720 D28 -3.14153 -0.00017 -0.00033 -0.00432 -0.00466 3.13700 D29 -0.00484 0.00001 -0.00013 0.00037 0.00023 -0.00461 Item Value Threshold Converged? Maximum Force 0.011172 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.156473 0.001800 NO RMS Displacement 0.056151 0.001200 NO Predicted change in Energy=-3.714308D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060445 -0.975952 0.278818 2 1 0 -1.446631 -1.324091 1.095690 3 1 0 -2.915325 -1.607526 0.087216 4 6 0 -1.804763 0.123712 -0.430205 5 1 0 -2.469728 0.430663 -1.243264 6 6 0 -0.657194 1.070161 -0.224236 7 1 0 -0.252175 1.370322 -1.214167 8 1 0 -1.057718 1.999478 0.235221 9 6 0 0.500457 0.548103 0.646497 10 1 0 1.125942 1.405774 0.967100 11 1 0 0.102392 0.097909 1.578947 12 6 0 1.323185 -0.470044 -0.088098 13 1 0 0.754913 -1.320790 -0.471012 14 6 0 2.639727 -0.364073 -0.269733 15 1 0 3.230327 0.464162 0.091357 16 1 0 3.219529 -1.106297 -0.796931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079467 0.000000 3 H 1.080008 1.804001 0.000000 4 C 1.333171 2.133716 2.120910 0.000000 5 H 2.112536 3.097837 2.474459 1.094287 0.000000 6 C 2.531551 2.845673 3.516556 1.501700 2.175467 7 H 3.317204 3.744599 4.201613 2.139898 2.408600 8 H 3.140150 3.455108 4.059937 2.125880 2.576989 9 C 3.002690 2.738253 4.077634 2.579425 3.522356 10 H 4.037253 3.753242 5.117227 3.490727 4.331905 11 H 2.742513 2.157566 3.773644 2.770306 3.832937 12 C 3.440861 3.130915 4.391989 3.202131 4.065941 13 H 2.933837 2.702103 3.723504 2.939420 3.749969 14 C 4.771469 4.414106 5.703700 4.474056 5.261739 15 H 5.486468 5.106903 6.485441 5.073466 5.854311 16 H 5.390024 5.040089 6.218472 5.185646 5.910086 6 7 8 9 10 6 C 0.000000 7 H 1.110901 0.000000 8 H 1.111373 1.773545 0.000000 9 C 1.539765 2.169002 2.168766 0.000000 10 H 2.170597 2.580385 2.378340 1.108881 0.000000 11 H 2.184883 3.089699 2.601426 1.109321 1.769893 12 C 2.512502 2.671467 3.445544 1.501044 2.161259 13 H 2.787757 2.967927 3.848191 2.192335 3.104831 14 C 3.595662 3.501882 4.417289 2.499604 2.636979 15 H 3.947107 3.827967 4.556887 2.787009 2.466170 16 H 4.482626 4.284910 5.385723 3.494836 3.715564 11 12 13 14 15 11 H 0.000000 12 C 2.142883 0.000000 13 H 2.576979 1.092394 0.000000 14 C 3.173187 1.333230 2.123286 0.000000 15 H 3.482965 2.131228 3.103221 1.079429 0.000000 16 H 4.100178 2.122118 2.495309 1.079354 1.804303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.80D-02 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 -2.063669 -0.979983 0.230934 2 1 0 -1.457239 -1.359398 1.039350 3 1 0 -2.918549 -1.601787 0.009671 4 6 0 -1.799640 0.144122 -0.435416 5 1 0 -2.457351 0.482379 -1.241928 6 6 0 -0.651420 1.079260 -0.185991 7 1 0 -0.237791 1.414242 -1.161079 8 1 0 -1.053300 1.992284 0.303938 9 6 0 0.497970 0.522579 0.674175 10 1 0 1.122993 1.366250 1.030804 11 1 0 0.091383 0.039744 1.586399 12 6 0 1.324012 -0.470333 -0.090621 13 1 0 0.756714 -1.304967 -0.508813 14 6 0 2.642216 -0.361426 -0.257899 15 1 0 3.231959 0.451446 0.137838 16 1 0 3.224369 -1.085503 -0.807277 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5154606 1.9287405 1.7269965 Leave Link 202 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.773296865 ECS= 2.820481727 EG= 0.286813849 EHC= 0.000478826 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.881071266 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8800148032 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999930 -0.011110 0.001986 0.003415 Ang= -1.35 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.360466009894367E-01 DIIS: error= 3.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.360466009894367E-01 IErMin= 1 ErrMin= 3.89D-03 ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-04 BMatP= 8.55D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.71D-03 MaxDP=1.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.326399736149483E-01 Delta-E= -0.003406627374 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.326399736149483E-01 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 8.55D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.708D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D+00 0.170D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=1.15D-02 DE=-3.41D-03 OVMax= 9.44D-03 Cycle 3 Pass 1 IDiag 3: E= 0.316753582135618E-01 Delta-E= -0.000964615401 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.316753582135618E-01 IErMin= 3 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.376D+00-0.991D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.374D+00-0.988D+00 0.161D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=2.50D-03 DE=-9.65D-04 OVMax= 2.07D-03 Cycle 4 Pass 1 IDiag 3: E= 0.316398842624608E-01 Delta-E= -0.000035473951 Rises=F Damp=F DIIS: error= 6.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.316398842624608E-01 IErMin= 4 ErrMin= 6.85D-05 ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D+00 0.550D+00-0.102D+01 0.168D+01 Coeff: -0.205D+00 0.550D+00-0.102D+01 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=4.89D-04 DE=-3.55D-05 OVMax= 6.99D-04 Cycle 5 Pass 1 IDiag 3: E= 0.316382452693915E-01 Delta-E= -0.000001638993 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.316382452693915E-01 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-09 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.801D-01-0.215D+00 0.407D+00-0.754D+00 0.148D+01 Coeff: 0.801D-01-0.215D+00 0.407D+00-0.754D+00 0.148D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=8.87D-05 DE=-1.64D-06 OVMax= 1.43D-04 Cycle 6 Pass 1 IDiag 3: E= 0.316381979813514E-01 Delta-E= -0.000000047288 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.316381979813514E-01 IErMin= 6 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 6.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.834D-01-0.159D+00 0.308D+00-0.802D+00 0.160D+01 Coeff: -0.311D-01 0.834D-01-0.159D+00 0.308D+00-0.802D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=2.55D-05 DE=-4.73D-08 OVMax= 4.35D-05 Cycle 7 Pass 1 IDiag 3: E= 0.316381939817916E-01 Delta-E= -0.000000004000 Rises=F Damp=F DIIS: error= 8.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.316381939817916E-01 IErMin= 7 ErrMin= 8.53D-07 ErrMax= 8.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 4.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-02-0.202D-01 0.387D-01-0.773D-01 0.232D+00-0.645D+00 Coeff-Com: 0.146D+01 Coeff: 0.755D-02-0.202D-01 0.387D-01-0.773D-01 0.232D+00-0.645D+00 Coeff: 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=5.68D-06 DE=-4.00D-09 OVMax= 8.28D-06 Cycle 8 Pass 1 IDiag 3: E= 0.316381937979031E-01 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.316381937979031E-01 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-13 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-03 0.260D-02-0.499D-02 0.105D-01-0.366D-01 0.125D+00 Coeff-Com: -0.440D+00 0.134D+01 Coeff: -0.970D-03 0.260D-02-0.499D-02 0.105D-01-0.366D-01 0.125D+00 Coeff: -0.440D+00 0.134D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=8.44D-07 DE=-1.84D-10 OVMax= 1.07D-06 Cycle 9 Pass 1 IDiag 3: E= 0.316381937919346E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.316381937919346E-01 IErMin= 9 ErrMin= 3.18D-08 ErrMax= 3.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-14 BMatP= 9.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.513D-03 0.100D-02-0.228D-02 0.993D-02-0.403D-01 Coeff-Com: 0.176D+00-0.729D+00 0.158D+01 Coeff: 0.192D-03-0.513D-03 0.100D-02-0.228D-02 0.993D-02-0.403D-01 Coeff: 0.176D+00-0.729D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.30D-07 DE=-5.97D-12 OVMax= 2.12D-07 Cycle 10 Pass 1 IDiag 3: E= 0.316381937914514E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.45D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.316381937914514E-01 IErMin=10 ErrMin= 9.45D-09 ErrMax= 9.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-15 BMatP= 7.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-04 0.978D-04-0.196D-03 0.538D-03-0.319D-02 0.151D-01 Coeff-Com: -0.747D-01 0.343D+00-0.939D+00 0.166D+01 Coeff: -0.369D-04 0.978D-04-0.196D-03 0.538D-03-0.319D-02 0.151D-01 Coeff: -0.747D-01 0.343D+00-0.939D+00 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.05D-07 DE=-4.83D-13 OVMax= 1.02D-07 Cycle 11 Pass 1 IDiag 3: E= 0.316381937913661E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.90D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.316381937913661E-01 IErMin=11 ErrMin= 2.90D-09 ErrMax= 2.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-16 BMatP= 5.96D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-05-0.169D-04 0.383D-04-0.175D-03 0.157D-02-0.833D-02 Coeff-Com: 0.441D-01-0.209D+00 0.608D+00-0.135D+01 0.192D+01 Coeff: 0.660D-05-0.169D-04 0.383D-04-0.175D-03 0.157D-02-0.833D-02 Coeff: 0.441D-01-0.209D+00 0.608D+00-0.135D+01 0.192D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=4.66D-08 DE=-8.53D-14 OVMax= 4.12D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.316381937914E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0006 KE=-5.056668844275D+01 PE=-2.061584575563D+02 EE= 1.178767693896D+02 Leave Link 502 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.17435653D-01 2.37195632D-01 1.76374469D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292138 0.002891300 -0.001725195 2 1 -0.000043410 -0.000335365 -0.000084941 3 1 0.000290953 -0.000327095 0.000363871 4 6 0.000203629 -0.001297887 0.001373537 5 1 0.000031352 -0.000380438 -0.000056687 6 6 0.000401980 -0.001851496 0.001515923 7 1 -0.000077120 0.000421662 -0.000115783 8 1 0.000015981 0.000480518 -0.000174745 9 6 -0.001058108 0.000605655 -0.002322761 10 1 -0.000287829 -0.000024092 0.000453689 11 1 0.000211453 0.000023832 0.000604170 12 6 0.002060586 0.000185239 0.000005052 13 1 -0.000032980 0.000188534 -0.000148239 14 6 -0.002946977 -0.000437780 0.000498788 15 1 0.000361222 -0.000340833 -0.000271062 16 1 0.000577128 0.000198247 0.000084383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946977 RMS 0.000954373 Leave Link 716 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711126 RMS 0.000543319 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54332D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.92D-04 DEPred=-3.71D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 8.1015D-01 5.7228D-01 Trust test= 1.05D+00 RLast= 1.91D-01 DXMaxT set to 5.72D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00550 0.00599 0.01718 0.01741 Eigenvalues --- 0.03184 0.03192 0.03195 0.03230 0.03663 Eigenvalues --- 0.04066 0.04999 0.05328 0.09149 0.09883 Eigenvalues --- 0.12439 0.13199 0.13819 0.15999 0.16000 Eigenvalues --- 0.16000 0.16032 0.16236 0.21828 0.21911 Eigenvalues --- 0.22028 0.23391 0.26559 0.29942 0.31465 Eigenvalues --- 0.33726 0.35132 0.35338 0.35477 0.36349 Eigenvalues --- 0.36599 0.36680 0.36815 0.36850 0.36980 Eigenvalues --- 0.62917 0.73431 RFO step: Lambda=-1.24561834D-04 EMin= 2.69316814D-03 Quartic linear search produced a step of 0.15136. Iteration 1 RMS(Cart)= 0.02451817 RMS(Int)= 0.00017725 Iteration 2 RMS(Cart)= 0.00027179 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000811 ITry= 1 IFail=0 DXMaxC= 7.06D-02 DCOld= 1.00D+10 DXMaxT= 5.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03990 0.00002 0.00010 0.00044 0.00053 2.04043 R2 2.04092 -0.00010 0.00004 0.00004 0.00008 2.04100 R3 2.51933 -0.00271 -0.00160 -0.00426 -0.00586 2.51347 R4 2.06790 -0.00008 0.00080 0.00076 0.00156 2.06946 R5 2.83780 -0.00092 -0.00004 -0.00422 -0.00427 2.83354 R6 2.09930 0.00019 0.00179 0.00216 0.00395 2.10324 R7 2.10019 0.00032 0.00177 0.00250 0.00428 2.10447 R8 2.90973 -0.00159 -0.00036 -0.00694 -0.00730 2.90243 R9 2.09548 -0.00005 0.00146 0.00130 0.00277 2.09825 R10 2.09631 0.00042 0.00187 0.00286 0.00473 2.10105 R11 2.83656 0.00007 -0.00088 -0.00036 -0.00124 2.83533 R12 2.06433 -0.00008 0.00079 0.00079 0.00158 2.06591 R13 2.51944 -0.00207 -0.00191 -0.00308 -0.00499 2.51445 R14 2.03982 -0.00015 -0.00022 -0.00026 -0.00048 2.03935 R15 2.03968 0.00013 0.00006 0.00074 0.00080 2.04049 A1 1.97768 -0.00056 -0.00170 -0.00553 -0.00724 1.97043 A2 2.16449 0.00000 0.00076 0.00063 0.00138 2.16587 A3 2.14102 0.00056 0.00094 0.00493 0.00586 2.14687 A4 2.10596 0.00001 -0.00028 0.00054 0.00025 2.10621 A5 2.20617 -0.00058 0.00009 -0.00343 -0.00335 2.20282 A6 1.97087 0.00058 0.00017 0.00305 0.00321 1.97409 A7 1.90358 0.00016 0.00035 -0.00005 0.00030 1.90389 A8 1.88421 0.00036 -0.00001 0.00383 0.00382 1.88804 A9 2.02463 -0.00073 0.00197 -0.00292 -0.00095 2.02367 A10 1.84819 -0.00034 -0.00156 -0.00473 -0.00629 1.84190 A11 1.89802 0.00031 -0.00062 0.00118 0.00055 1.89858 A12 1.89724 0.00026 -0.00044 0.00244 0.00199 1.89924 A13 1.90217 0.00006 -0.00006 0.00321 0.00312 1.90529 A14 1.92106 0.00008 0.00075 -0.00086 -0.00011 1.92095 A15 1.94476 0.00007 0.00071 0.00145 0.00214 1.94690 A16 1.84759 -0.00028 -0.00180 -0.00671 -0.00849 1.83910 A17 1.93580 0.00029 0.00040 0.00686 0.00724 1.94304 A18 1.91004 -0.00022 -0.00012 -0.00433 -0.00445 1.90559 A19 1.99837 -0.00032 0.00021 -0.00243 -0.00222 1.99615 A20 2.15796 0.00054 -0.00064 0.00244 0.00179 2.15975 A21 2.12686 -0.00022 0.00043 -0.00000 0.00043 2.12728 A22 2.16001 0.00033 0.00096 0.00340 0.00436 2.16436 A23 2.14401 0.00044 0.00079 0.00382 0.00461 2.14863 A24 1.97916 -0.00078 -0.00175 -0.00722 -0.00897 1.97019 D1 -3.13295 -0.00025 0.00168 -0.01115 -0.00946 3.14078 D2 -0.01343 -0.00010 0.00059 -0.00118 -0.00059 -0.01401 D3 0.00519 0.00001 0.00047 -0.00165 -0.00119 0.00400 D4 3.12471 0.00016 -0.00062 0.00832 0.00769 3.13240 D5 2.42347 -0.00002 0.00575 -0.00019 0.00556 2.42903 D6 -1.85920 -0.00014 0.00409 -0.00376 0.00033 -1.85887 D7 0.27392 -0.00002 0.00487 0.00041 0.00528 0.27920 D8 -0.73874 0.00012 0.00473 0.00910 0.01383 -0.72490 D9 1.26177 -0.00001 0.00307 0.00554 0.00861 1.27038 D10 -2.88829 0.00011 0.00385 0.00971 0.01355 -2.87473 D11 -2.85638 0.00009 0.00899 -0.02052 -0.01153 -2.86790 D12 -0.83735 -0.00017 0.00722 -0.02723 -0.02001 -0.85736 D13 1.28493 -0.00035 0.00805 -0.03234 -0.02429 1.26064 D14 1.27435 0.00017 0.00760 -0.01928 -0.01168 1.26268 D15 -2.98980 -0.00010 0.00583 -0.02599 -0.02016 -3.00997 D16 -0.86752 -0.00028 0.00666 -0.03110 -0.02444 -0.89196 D17 -0.73015 0.00026 0.01002 -0.01562 -0.00560 -0.73575 D18 1.28888 -0.00000 0.00824 -0.02233 -0.01408 1.27479 D19 -2.87203 -0.00018 0.00908 -0.02743 -0.01836 -2.89039 D20 -0.97299 0.00024 0.00334 0.03169 0.03505 -0.93794 D21 2.16840 0.00027 0.00345 0.03455 0.03801 2.20641 D22 -3.09545 -0.00008 0.00264 0.02182 0.02445 -3.07100 D23 0.04594 -0.00004 0.00275 0.02468 0.02742 0.07335 D24 1.15568 0.00023 0.00467 0.02861 0.03328 1.18896 D25 -1.98612 0.00027 0.00478 0.03146 0.03625 -1.94987 D26 -0.00438 -0.00003 -0.00082 -0.00215 -0.00298 -0.00735 D27 3.13720 -0.00008 -0.00008 -0.00379 -0.00388 3.13333 D28 3.13700 0.00001 -0.00071 0.00091 0.00020 3.13720 D29 -0.00461 -0.00004 0.00003 -0.00073 -0.00070 -0.00530 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.070574 0.001800 NO RMS Displacement 0.024535 0.001200 NO Predicted change in Energy=-7.044995D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038874 -0.980089 0.275832 2 1 0 -1.417647 -1.324296 1.089133 3 1 0 -2.880259 -1.629990 0.085554 4 6 0 -1.801391 0.122808 -0.428658 5 1 0 -2.469417 0.419594 -1.244088 6 6 0 -0.665896 1.079670 -0.220345 7 1 0 -0.269250 1.394970 -1.211305 8 1 0 -1.072812 2.005347 0.246266 9 6 0 0.499158 0.563555 0.637130 10 1 0 1.126306 1.422864 0.955154 11 1 0 0.111280 0.117319 1.578714 12 6 0 1.311239 -0.462628 -0.096792 13 1 0 0.729397 -1.298650 -0.493880 14 6 0 2.629452 -0.383617 -0.259715 15 1 0 3.236317 0.426816 0.113826 16 1 0 3.204889 -1.132161 -0.783622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079749 0.000000 3 H 1.080049 1.799959 0.000000 4 C 1.330070 2.131914 2.121478 0.000000 5 H 2.110602 3.096981 2.477405 1.095111 0.000000 6 C 2.524652 2.838822 3.512724 1.499442 2.176335 7 H 3.314220 3.742357 4.201142 2.139717 2.406900 8 H 3.137990 3.451936 4.063049 2.128451 2.585783 9 C 2.992487 2.728082 4.066489 2.573458 3.517405 10 H 4.031628 3.746536 5.111622 3.489483 4.332717 11 H 2.743167 2.157675 3.772522 2.772703 3.836610 12 C 3.410259 3.097693 4.354840 3.184546 4.048205 13 H 2.890893 2.667655 3.670850 2.903391 3.707773 14 C 4.736650 4.368441 5.659467 4.462888 5.254769 15 H 5.461984 5.067247 6.453197 5.075944 5.865099 16 H 5.351880 4.991188 6.167035 5.173372 5.900654 6 7 8 9 10 6 C 0.000000 7 H 1.112989 0.000000 8 H 1.113636 1.772790 0.000000 9 C 1.535900 2.167581 2.168554 0.000000 10 H 2.170615 2.577187 2.382840 1.110345 0.000000 11 H 2.183285 3.092151 2.596563 1.111826 1.767357 12 C 2.510580 2.681558 3.448520 1.500390 2.166996 13 H 2.770933 2.961010 3.835644 2.190891 3.108677 14 C 3.605839 3.531482 4.435078 2.497923 2.645511 15 H 3.970536 3.870696 4.591067 2.790087 2.480341 16 H 4.493601 4.317284 5.404012 3.494992 3.724513 11 12 13 14 15 11 H 0.000000 12 C 2.140925 0.000000 13 H 2.585088 1.093230 0.000000 14 C 3.157839 1.330591 2.121869 0.000000 15 H 3.465190 2.131056 3.103416 1.079175 0.000000 16 H 4.088061 2.122715 2.497945 1.079780 1.799113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.53D-02 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 -2.036250 -0.992060 0.242389 2 1 0 -1.418921 -1.356929 1.049628 3 1 0 -2.875206 -1.638184 0.029834 4 6 0 -1.797060 0.129917 -0.430695 5 1 0 -2.461077 0.447353 -1.241610 6 6 0 -0.664733 1.082964 -0.190144 7 1 0 -0.263143 1.425676 -1.169948 8 1 0 -1.076183 1.994921 0.298966 9 6 0 0.496517 0.546093 0.659713 10 1 0 1.120088 1.397689 1.004398 11 1 0 0.104244 0.073843 1.586675 12 6 0 1.314843 -0.458340 -0.097009 13 1 0 0.736976 -1.284436 -0.519841 14 6 0 2.633790 -0.372445 -0.250217 15 1 0 3.236865 0.428755 0.148529 16 1 0 3.213718 -1.105464 -0.790856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4566556 1.9488364 1.7368555 Leave Link 202 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.905408080 ECS= 2.824102930 EG= 0.287466928 EHC= 0.000479657 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.017457594 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0164011317 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.005260 -0.001063 -0.002168 Ang= 0.66 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.325758094000719E-01 DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.325758094000719E-01 IErMin= 1 ErrMin= 2.54D-03 ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.19D-04 MaxDP=5.88D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.318100156271441E-01 Delta-E= -0.000765793773 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.318100156271441E-01 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.750D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.742D+00 0.174D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.02D-04 MaxDP=5.61D-03 DE=-7.66D-04 OVMax= 5.55D-03 Cycle 3 Pass 1 IDiag 3: E= 0.315789025011384E-01 Delta-E= -0.000231113126 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.315789025011384E-01 IErMin= 3 ErrMin= 1.92D-04 ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.414D+00-0.105D+01 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.413D+00-0.104D+01 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=1.30D-03 DE=-2.31D-04 OVMax= 1.42D-03 Cycle 4 Pass 1 IDiag 3: E= 0.315714234106963E-01 Delta-E= -0.000007479090 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.315714234106963E-01 IErMin= 4 ErrMin= 2.78D-05 ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D+00 0.531D+00-0.936D+00 0.161D+01 Coeff: -0.207D+00 0.531D+00-0.936D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=2.01D-04 DE=-7.48D-06 OVMax= 2.14D-04 Cycle 5 Pass 1 IDiag 3: E= 0.315711684594646E-01 Delta-E= -0.000000254951 Rises=F Damp=F DIIS: error= 5.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.315711684594646E-01 IErMin= 5 ErrMin= 5.16D-06 ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-01-0.239D+00 0.428D+00-0.828D+00 0.155D+01 Coeff: 0.932D-01-0.239D+00 0.428D+00-0.828D+00 0.155D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.69D-06 MaxDP=3.12D-05 DE=-2.55D-07 OVMax= 6.06D-05 Cycle 6 Pass 1 IDiag 3: E= 0.315711589878163E-01 Delta-E= -0.000000009472 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.315711589878163E-01 IErMin= 6 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.116D+00-0.209D+00 0.411D+00-0.913D+00 0.164D+01 Coeff: -0.454D-01 0.116D+00-0.209D+00 0.411D+00-0.913D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.08D-05 DE=-9.47D-09 OVMax= 1.95D-05 Cycle 7 Pass 1 IDiag 3: E= 0.315711582505003E-01 Delta-E= -0.000000000737 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.315711582505003E-01 IErMin= 7 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 9.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.315D-01 0.564D-01-0.113D+00 0.272D+00-0.697D+00 Coeff-Com: 0.150D+01 Coeff: 0.123D-01-0.315D-01 0.564D-01-0.113D+00 0.272D+00-0.697D+00 Coeff: 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=2.68D-06 DE=-7.37D-10 OVMax= 4.26D-06 Cycle 8 Pass 1 IDiag 3: E= 0.315711582084361E-01 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.315711582084361E-01 IErMin= 8 ErrMin= 6.51D-08 ErrMax= 6.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 5.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.568D-02-0.102D-01 0.206D-01-0.529D-01 0.167D+00 Coeff-Com: -0.521D+00 0.139D+01 Coeff: -0.222D-02 0.568D-02-0.102D-01 0.206D-01-0.529D-01 0.167D+00 Coeff: -0.521D+00 0.139D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=6.11D-07 DE=-4.21D-11 OVMax= 5.54D-07 Cycle 9 Pass 1 IDiag 3: E= 0.315711582062761E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.315711582062761E-01 IErMin= 9 ErrMin= 2.87D-08 ErrMax= 2.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-14 BMatP= 3.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.193D-02 0.345D-02-0.708D-02 0.191D-01-0.718D-01 Coeff-Com: 0.272D+00-0.107D+01 0.186D+01 Coeff: 0.753D-03-0.193D-02 0.345D-02-0.708D-02 0.191D-01-0.718D-01 Coeff: 0.272D+00-0.107D+01 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=3.86D-07 DE=-2.16D-12 OVMax= 2.92D-07 Cycle 10 Pass 1 IDiag 3: E= 0.315711582058782E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.42D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.315711582058782E-01 IErMin=10 ErrMin= 8.42D-09 ErrMax= 8.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-15 BMatP= 5.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.323D-03-0.575D-03 0.126D-02-0.430D-02 0.235D-01 Coeff-Com: -0.111D+00 0.530D+00-0.119D+01 0.175D+01 Coeff: -0.126D-03 0.323D-03-0.575D-03 0.126D-02-0.430D-02 0.235D-01 Coeff: -0.111D+00 0.530D+00-0.119D+01 0.175D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.29D-07 DE=-3.98D-13 OVMax= 9.22D-08 Cycle 11 Pass 1 IDiag 3: E= 0.315711582057645E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.315711582057645E-01 IErMin=11 ErrMin= 2.05D-09 ErrMax= 2.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-16 BMatP= 4.76D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.594D-04 0.105D-03-0.260D-03 0.115D-02-0.795D-02 Coeff-Com: 0.408D-01-0.206D+00 0.497D+00-0.942D+00 0.162D+01 Coeff: 0.232D-04-0.594D-04 0.105D-03-0.260D-03 0.115D-02-0.795D-02 Coeff: 0.408D-01-0.206D+00 0.497D+00-0.942D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.61D-09 MaxDP=2.41D-08 DE=-1.14D-13 OVMax= 2.10D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.315711582058E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0006 KE=-5.057066221738D+01 PE=-2.064240874244D+02 EE= 1.180099196683D+02 Leave Link 502 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.18481644D-01 2.36382345D-01 1.79668815D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518498 -0.001380408 0.000484567 2 1 -0.000034126 -0.000100469 0.000216737 3 1 -0.000031955 0.000000179 0.000173161 4 6 -0.000266388 0.000940140 -0.001367871 5 1 0.000110323 -0.000131947 0.000323556 6 6 0.000316070 0.001349395 -0.000034771 7 1 -0.000313162 0.000061800 0.000516778 8 1 0.000158113 -0.000503693 -0.000405185 9 6 -0.000213914 0.000385956 0.000605004 10 1 -0.000284580 -0.000721566 -0.000387271 11 1 0.000363927 0.000258645 -0.000086803 12 6 -0.000643950 -0.000199408 0.000189120 13 1 0.000171837 0.000278176 -0.000141867 14 6 0.000903345 -0.000313864 -0.000070904 15 1 0.000142742 0.000077108 -0.000001406 16 1 0.000140217 -0.000000043 -0.000012845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380408 RMS 0.000485081 Leave Link 716 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795347 RMS 0.000372723 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37272D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.70D-05 DEPred=-7.04D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 9.6245D-01 3.0911D-01 Trust test= 9.52D-01 RLast= 1.03D-01 DXMaxT set to 5.72D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.00376 0.00582 0.01735 0.01760 Eigenvalues --- 0.03183 0.03194 0.03197 0.03258 0.03660 Eigenvalues --- 0.04222 0.04743 0.05326 0.09097 0.09885 Eigenvalues --- 0.12723 0.13211 0.13818 0.16000 0.16000 Eigenvalues --- 0.16001 0.16036 0.16215 0.21832 0.21961 Eigenvalues --- 0.22167 0.23736 0.28732 0.31413 0.33393 Eigenvalues --- 0.34070 0.35147 0.35342 0.36041 0.36429 Eigenvalues --- 0.36601 0.36679 0.36806 0.36868 0.37124 Eigenvalues --- 0.63407 0.87416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.49962581D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.70D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9840351658D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.57D-03 Info= 0 Equed=N FErr= 3.44D-15 BErr= 7.48D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.68904 -0.68904 Iteration 1 RMS(Cart)= 0.01549442 RMS(Int)= 0.00011909 Iteration 2 RMS(Cart)= 0.00017343 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000564 ITry= 1 IFail=0 DXMaxC= 6.35D-02 DCOld= 1.00D+10 DXMaxT= 5.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04043 0.00018 0.00037 0.00028 0.00064 2.04107 R2 2.04100 -0.00001 0.00005 -0.00000 0.00005 2.04105 R3 2.51347 0.00180 -0.00404 0.00485 0.00081 2.51428 R4 2.06946 -0.00034 0.00107 -0.00125 -0.00018 2.06928 R5 2.83354 0.00101 -0.00294 0.00484 0.00190 2.83544 R6 2.10324 -0.00055 0.00272 -0.00255 0.00017 2.10341 R7 2.10447 -0.00065 0.00295 -0.00297 -0.00002 2.10445 R8 2.90243 0.00057 -0.00503 0.00493 -0.00010 2.90233 R9 2.09825 -0.00083 0.00191 -0.00286 -0.00095 2.09729 R10 2.10105 -0.00030 0.00326 -0.00221 0.00105 2.10209 R11 2.83533 0.00051 -0.00085 0.00178 0.00093 2.83625 R12 2.06591 -0.00025 0.00109 -0.00102 0.00007 2.06597 R13 2.51445 0.00117 -0.00344 0.00346 0.00002 2.51447 R14 2.03935 0.00014 -0.00033 0.00052 0.00019 2.03954 R15 2.04049 0.00008 0.00055 -0.00009 0.00046 2.04095 A1 1.97043 -0.00017 -0.00499 0.00156 -0.00344 1.96699 A2 2.16587 0.00009 0.00095 0.00022 0.00116 2.16703 A3 2.14687 0.00008 0.00404 -0.00174 0.00229 2.14916 A4 2.10621 -0.00029 0.00017 -0.00149 -0.00133 2.10489 A5 2.20282 0.00037 -0.00231 0.00298 0.00067 2.20349 A6 1.97409 -0.00008 0.00221 -0.00160 0.00061 1.97469 A7 1.90389 -0.00007 0.00021 0.00003 0.00023 1.90412 A8 1.88804 -0.00017 0.00263 -0.00278 -0.00015 1.88789 A9 2.02367 0.00024 -0.00066 0.00244 0.00177 2.02545 A10 1.84190 -0.00009 -0.00433 0.00028 -0.00405 1.83785 A11 1.89858 -0.00001 0.00038 0.00018 0.00056 1.89913 A12 1.89924 0.00006 0.00137 -0.00033 0.00104 1.90028 A13 1.90529 -0.00002 0.00215 -0.00134 0.00079 1.90607 A14 1.92095 -0.00007 -0.00008 0.00148 0.00141 1.92236 A15 1.94690 0.00059 0.00147 0.00216 0.00361 1.95052 A16 1.83910 0.00002 -0.00585 0.00187 -0.00397 1.83513 A17 1.94304 -0.00041 0.00499 -0.00635 -0.00139 1.94165 A18 1.90559 -0.00014 -0.00306 0.00220 -0.00087 1.90472 A19 1.99615 -0.00006 -0.00153 0.00083 -0.00070 1.99545 A20 2.15975 0.00029 0.00123 0.00026 0.00149 2.16124 A21 2.12728 -0.00023 0.00030 -0.00109 -0.00080 2.12649 A22 2.16436 0.00004 0.00300 -0.00132 0.00168 2.16604 A23 2.14863 0.00010 0.00318 -0.00114 0.00204 2.15067 A24 1.97019 -0.00013 -0.00618 0.00246 -0.00372 1.96648 D1 3.14078 0.00015 -0.00652 0.01044 0.00392 -3.13849 D2 -0.01401 0.00003 -0.00040 -0.00020 -0.00060 -0.01462 D3 0.00400 -0.00005 -0.00082 0.00068 -0.00014 0.00386 D4 3.13240 -0.00017 0.00530 -0.00996 -0.00466 3.12774 D5 2.42903 0.00021 0.00383 0.01096 0.01479 2.44382 D6 -1.85887 -0.00002 0.00023 0.00983 0.01006 -1.84882 D7 0.27920 0.00010 0.00364 0.00892 0.01256 0.29176 D8 -0.72490 0.00010 0.00953 0.00101 0.01054 -0.71436 D9 1.27038 -0.00013 0.00593 -0.00012 0.00581 1.27620 D10 -2.87473 -0.00001 0.00934 -0.00103 0.00831 -2.86642 D11 -2.86790 -0.00001 -0.00794 0.00481 -0.00313 -2.87103 D12 -0.85736 -0.00005 -0.01379 0.00712 -0.00667 -0.86403 D13 1.26064 0.00012 -0.01674 0.01236 -0.00438 1.25627 D14 1.26268 -0.00009 -0.00805 0.00286 -0.00518 1.25749 D15 -3.00997 -0.00012 -0.01389 0.00517 -0.00872 -3.01869 D16 -0.89196 0.00004 -0.01684 0.01041 -0.00643 -0.89839 D17 -0.73575 -0.00002 -0.00386 0.00261 -0.00124 -0.73699 D18 1.27479 -0.00005 -0.00970 0.00493 -0.00478 1.27001 D19 -2.89039 0.00012 -0.01265 0.01017 -0.00249 -2.89287 D20 -0.93794 0.00011 0.02415 0.00560 0.02975 -0.90819 D21 2.20641 0.00011 0.02619 0.00443 0.03063 2.23704 D22 -3.07100 0.00001 0.01685 0.01032 0.02716 -3.04384 D23 0.07335 0.00001 0.01889 0.00915 0.02804 0.10139 D24 1.18896 0.00031 0.02293 0.01037 0.03331 1.22227 D25 -1.94987 0.00031 0.02497 0.00921 0.03419 -1.91568 D26 -0.00735 -0.00002 -0.00205 0.00049 -0.00157 -0.00892 D27 3.13333 -0.00001 -0.00267 0.00138 -0.00129 3.13203 D28 3.13720 -0.00002 0.00014 -0.00076 -0.00062 3.13658 D29 -0.00530 -0.00001 -0.00048 0.00013 -0.00035 -0.00566 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.063537 0.001800 NO RMS Displacement 0.015477 0.001200 NO Predicted change in Energy=-2.265029D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042331 -0.981666 0.280421 2 1 0 -1.423180 -1.322708 1.097083 3 1 0 -2.883401 -1.633326 0.094675 4 6 0 -1.804885 0.119268 -0.427952 5 1 0 -2.474114 0.412477 -1.243565 6 6 0 -0.671614 1.080535 -0.220564 7 1 0 -0.282868 1.404564 -1.211937 8 1 0 -1.080562 2.003021 0.250542 9 6 0 0.501376 0.567419 0.627746 10 1 0 1.127552 1.427665 0.943381 11 1 0 0.123355 0.120554 1.573686 12 6 0 1.314947 -0.456170 -0.109144 13 1 0 0.730516 -1.279970 -0.527503 14 6 0 2.636363 -0.390243 -0.250621 15 1 0 3.248066 0.407195 0.142762 16 1 0 3.213272 -1.137106 -0.775808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.080075 1.798208 0.000000 4 C 1.330499 2.133243 2.123187 0.000000 5 H 2.110120 3.097413 2.478652 1.095018 0.000000 6 C 2.526366 2.841940 3.515170 1.500449 2.177576 7 H 3.319177 3.750986 4.206992 2.140830 2.405576 8 H 3.135960 3.448839 4.061717 2.129207 2.589242 9 C 2.998457 2.738023 4.072365 2.575690 3.518431 10 H 4.036403 3.754252 5.116416 3.491653 4.334206 11 H 2.752748 2.168392 3.782083 2.779329 3.843042 12 C 3.420413 3.114998 4.365017 3.188436 4.049499 13 H 2.903516 2.698057 3.684069 2.897591 3.694154 14 C 4.745732 4.377863 5.668535 4.473895 5.267568 15 H 5.471398 5.071867 6.462270 5.093224 5.887723 16 H 5.362942 5.003884 6.178463 5.184726 5.913236 6 7 8 9 10 6 C 0.000000 7 H 1.113076 0.000000 8 H 1.113625 1.770116 0.000000 9 C 1.535847 2.168015 2.169277 0.000000 10 H 2.170775 2.575891 2.384707 1.109840 0.000000 11 H 2.184691 3.094091 2.596884 1.112380 1.764720 12 C 2.514021 2.689145 3.451877 1.500879 2.166047 13 H 2.762636 2.949936 3.829280 2.190878 3.106834 14 C 3.620332 3.559125 4.449091 2.499363 2.647062 15 H 3.993656 3.911196 4.614683 2.793777 2.485745 16 H 4.507612 4.344340 5.417638 3.497106 3.726109 11 12 13 14 15 11 H 0.000000 12 C 2.141126 0.000000 13 H 2.597134 1.093266 0.000000 14 C 3.147098 1.330602 2.121445 0.000000 15 H 3.448700 2.132089 3.103843 1.079277 0.000000 16 H 4.080370 2.124088 2.499229 1.080023 1.797178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.31D-03 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 -2.038894 -0.995470 0.247819 2 1 0 -1.423188 -1.357089 1.058210 3 1 0 -2.877082 -1.644071 0.039688 4 6 0 -1.800774 0.125106 -0.428819 5 1 0 -2.466425 0.438746 -1.239745 6 6 0 -0.671392 1.083394 -0.188973 7 1 0 -0.278227 1.435527 -1.168954 8 1 0 -1.085513 1.991509 0.304981 9 6 0 0.498463 0.550399 0.651373 10 1 0 1.120464 1.403364 0.993879 11 1 0 0.116618 0.076752 1.582633 12 6 0 1.318924 -0.450399 -0.108815 13 1 0 0.739117 -1.264003 -0.552778 14 6 0 2.640890 -0.377038 -0.241196 15 1 0 3.248178 0.410973 0.177229 16 1 0 3.222759 -1.107659 -0.783478 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4635792 1.9407422 1.7292144 Leave Link 202 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.821477156 ECS= 2.822272918 EG= 0.287212978 EHC= 0.000478927 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.931441978 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9303855158 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000471 -0.000249 -0.000526 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.320562994529041E-01 DIIS: error= 1.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.320562994529041E-01 IErMin= 1 ErrMin= 1.86D-03 ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-05 BMatP= 8.16D-05 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.92D-04 MaxDP=6.29D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.316785854623163E-01 Delta-E= -0.000377713991 Rises=F Damp=F DIIS: error= 9.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.316785854623163E-01 IErMin= 2 ErrMin= 9.52D-04 ErrMax= 9.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 8.16D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.52D-03 Coeff-Com: -0.871D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.863D+00 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.79D-04 MaxDP=6.14D-03 DE=-3.78D-04 OVMax= 4.71D-03 Cycle 3 Pass 1 IDiag 3: E= 0.315418699907752E-01 Delta-E= -0.000136715472 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.315418699907752E-01 IErMin= 3 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.480D+00-0.112D+01 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.480D+00-0.111D+01 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=9.06D-04 DE=-1.37D-04 OVMax= 9.53D-04 Cycle 4 Pass 1 IDiag 3: E= 0.315380462011490E-01 Delta-E= -0.000003823790 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.315380462011490E-01 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D+00 0.499D+00-0.812D+00 0.153D+01 Coeff: -0.213D+00 0.499D+00-0.812D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=1.31D-04 DE=-3.82D-06 OVMax= 2.13D-04 Cycle 5 Pass 1 IDiag 3: E= 0.315379304366274E-01 Delta-E= -0.000000115765 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.315379304366274E-01 IErMin= 5 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-01-0.211D+00 0.350D+00-0.830D+00 0.160D+01 Coeff: 0.899D-01-0.211D+00 0.350D+00-0.830D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=4.25D-05 DE=-1.16D-07 OVMax= 7.73D-05 Cycle 6 Pass 1 IDiag 3: E= 0.315379214091536E-01 Delta-E= -0.000000009027 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.315379214091536E-01 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-01 0.757D-01-0.126D+00 0.311D+00-0.745D+00 0.152D+01 Coeff: -0.322D-01 0.757D-01-0.126D+00 0.311D+00-0.745D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=9.75D-06 DE=-9.03D-09 OVMax= 1.61D-05 Cycle 7 Pass 1 IDiag 3: E= 0.315379209667412E-01 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.315379209667412E-01 IErMin= 7 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 5.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-02-0.225D-01 0.375D-01-0.938D-01 0.240D+00-0.653D+00 Coeff-Com: 0.148D+01 Coeff: 0.959D-02-0.225D-01 0.375D-01-0.938D-01 0.240D+00-0.653D+00 Coeff: 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=1.78D-06 DE=-4.42D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 3: E= 0.315379209469313E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.315379209469313E-01 IErMin= 8 ErrMin= 4.11D-08 ErrMax= 4.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.542D-02-0.904D-02 0.227D-01-0.588D-01 0.172D+00 Coeff-Com: -0.507D+00 0.138D+01 Coeff: -0.231D-02 0.542D-02-0.904D-02 0.227D-01-0.588D-01 0.172D+00 Coeff: -0.507D+00 0.138D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=2.94D-07 DE=-1.98D-11 OVMax= 2.23D-07 Cycle 9 Pass 1 IDiag 3: E= 0.315379209461639E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.315379209461639E-01 IErMin= 9 ErrMin= 1.65D-08 ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.247D-02 0.413D-02-0.104D-01 0.271D-01-0.822D-01 Coeff-Com: 0.268D+00-0.965D+00 0.176D+01 Coeff: 0.105D-02-0.247D-02 0.413D-02-0.104D-01 0.271D-01-0.822D-01 Coeff: 0.268D+00-0.965D+00 0.176D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.73D-07 DE=-7.67D-13 OVMax= 1.28D-07 Cycle 10 Pass 1 IDiag 3: E= 0.315379209461639E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.40D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.315379209461639E-01 IErMin=10 ErrMin= 5.40D-09 ErrMax= 5.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-15 BMatP= 1.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.486D-03-0.813D-03 0.208D-02-0.564D-02 0.190D-01 Coeff-Com: -0.723D-01 0.334D+00-0.987D+00 0.171D+01 Coeff: -0.207D-03 0.486D-03-0.813D-03 0.208D-02-0.564D-02 0.190D-01 Coeff: -0.723D-01 0.334D+00-0.987D+00 0.171D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=8.40D-08 DE= 0.00D+00 OVMax= 6.38D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.315379209462E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0006 KE=-5.056866201469D+01 PE=-2.062574645941D+02 EE= 1.179272790140D+02 Leave Link 502 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.20475624D-01 2.38293602D-01 2.08011301D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233481 -0.000885027 0.000677075 2 1 0.000100008 0.000076488 -0.000042436 3 1 0.000010603 0.000128521 -0.000103467 4 6 -0.000031572 0.000749857 -0.000666447 5 1 0.000258164 -0.000101135 0.000218052 6 6 0.000077176 0.000959702 -0.000342307 7 1 -0.000231798 -0.000198191 0.000524307 8 1 0.000110956 -0.000630028 -0.000180087 9 6 -0.000123946 -0.000014661 0.000794639 10 1 -0.000164734 -0.000366751 -0.000469465 11 1 0.000209364 0.000176704 -0.000459733 12 6 -0.000998312 -0.000060936 0.000072794 13 1 0.000145034 0.000239332 -0.000092316 14 6 0.001088978 -0.000166491 -0.000023423 15 1 -0.000062696 0.000135322 0.000084419 16 1 -0.000153742 -0.000042706 0.000008394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088978 RMS 0.000408345 Leave Link 716 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867417 RMS 0.000227302 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22730D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.32D-05 DEPred=-2.27D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 9.6245D-01 2.4584D-01 Trust test= 1.47D+00 RLast= 8.19D-02 DXMaxT set to 5.72D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00135 0.00283 0.00580 0.01736 0.01776 Eigenvalues --- 0.03188 0.03192 0.03197 0.03302 0.03643 Eigenvalues --- 0.04227 0.05315 0.05855 0.09254 0.09904 Eigenvalues --- 0.12769 0.13219 0.15441 0.15997 0.16000 Eigenvalues --- 0.16010 0.16062 0.16283 0.21538 0.21960 Eigenvalues --- 0.22513 0.24094 0.28749 0.30779 0.31865 Eigenvalues --- 0.35001 0.35166 0.35337 0.36313 0.36594 Eigenvalues --- 0.36661 0.36793 0.36848 0.36944 0.41300 Eigenvalues --- 0.63958 0.83630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.09791691D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -3.32D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2307672787D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.63D-05 Info= 0 Equed=N FErr= 2.97D-13 BErr= 4.90D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.84288 -1.48602 -0.35686 Iteration 1 RMS(Cart)= 0.03560798 RMS(Int)= 0.00066071 Iteration 2 RMS(Cart)= 0.00098046 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000704 ITry= 1 IFail=0 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 5.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04107 0.00000 0.00138 -0.00066 0.00071 2.04179 R2 2.04105 -0.00007 0.00012 -0.00039 -0.00028 2.04077 R3 2.51428 0.00087 -0.00060 0.00104 0.00045 2.51472 R4 2.06928 -0.00035 0.00023 -0.00126 -0.00103 2.06825 R5 2.83544 -0.00007 0.00198 -0.00152 0.00046 2.83590 R6 2.10341 -0.00061 0.00171 -0.00258 -0.00087 2.10254 R7 2.10445 -0.00064 0.00149 -0.00261 -0.00112 2.10333 R8 2.90233 -0.00006 -0.00279 0.00044 -0.00235 2.89997 R9 2.09729 -0.00051 -0.00077 -0.00115 -0.00192 2.09538 R10 2.10209 -0.00053 0.00362 -0.00309 0.00053 2.10262 R11 2.83625 -0.00009 0.00126 -0.00155 -0.00029 2.83596 R12 2.06597 -0.00022 0.00069 -0.00094 -0.00026 2.06572 R13 2.51447 0.00086 -0.00174 0.00147 -0.00027 2.51420 R14 2.03954 0.00010 0.00018 0.00012 0.00030 2.03984 R15 2.04095 -0.00006 0.00113 -0.00079 0.00035 2.04130 A1 1.96699 0.00019 -0.00893 0.00515 -0.00378 1.96321 A2 2.16703 -0.00007 0.00263 -0.00158 0.00105 2.16808 A3 2.14916 -0.00012 0.00631 -0.00357 0.00274 2.15190 A4 2.10489 0.00006 -0.00236 0.00139 -0.00097 2.10391 A5 2.20349 -0.00007 0.00004 -0.00061 -0.00058 2.20291 A6 1.97469 0.00001 0.00226 -0.00074 0.00152 1.97621 A7 1.90412 0.00008 0.00054 0.00044 0.00098 1.90509 A8 1.88789 0.00001 0.00109 -0.00165 -0.00057 1.88732 A9 2.02545 -0.00031 0.00293 -0.00317 -0.00025 2.02520 A10 1.83785 0.00001 -0.00972 0.00559 -0.00412 1.83373 A11 1.89913 0.00010 0.00122 0.00034 0.00156 1.90069 A12 1.90028 0.00013 0.00263 -0.00067 0.00196 1.90224 A13 1.90607 -0.00000 0.00256 -0.00115 0.00139 1.90747 A14 1.92236 -0.00009 0.00256 -0.00130 0.00126 1.92362 A15 1.95052 0.00018 0.00742 -0.00234 0.00506 1.95558 A16 1.83513 0.00013 -0.01035 0.00647 -0.00388 1.83125 A17 1.94165 -0.00018 0.00003 -0.00220 -0.00220 1.93945 A18 1.90472 -0.00005 -0.00319 0.00102 -0.00219 1.90253 A19 1.99545 0.00006 -0.00208 0.00174 -0.00034 1.99511 A20 2.16124 -0.00000 0.00339 -0.00192 0.00147 2.16271 A21 2.12649 -0.00006 -0.00132 0.00018 -0.00114 2.12534 A22 2.16604 -0.00009 0.00465 -0.00258 0.00207 2.16811 A23 2.15067 -0.00011 0.00541 -0.00311 0.00230 2.15297 A24 1.96648 0.00020 -0.01005 0.00568 -0.00437 1.96210 D1 -3.13849 -0.00004 0.00384 -0.00361 0.00023 -3.13827 D2 -0.01462 -0.00003 -0.00132 -0.00059 -0.00191 -0.01653 D3 0.00386 0.00000 -0.00068 0.00045 -0.00023 0.00363 D4 3.12774 0.00001 -0.00584 0.00347 -0.00237 3.12537 D5 2.44382 -0.00001 0.02924 -0.00565 0.02358 2.46740 D6 -1.84882 0.00005 0.01865 0.00028 0.01894 -1.82988 D7 0.29176 0.00001 0.02503 -0.00413 0.02089 0.31265 D8 -0.71436 -0.00000 0.02437 -0.00281 0.02156 -0.69280 D9 1.27620 0.00006 0.01379 0.00313 0.01691 1.29311 D10 -2.86642 0.00001 0.02016 -0.00129 0.01887 -2.84755 D11 -2.87103 -0.00006 -0.00988 -0.00207 -0.01195 -2.88298 D12 -0.86403 0.00004 -0.01944 0.00433 -0.01512 -0.87915 D13 1.25627 0.00004 -0.01674 0.00314 -0.01360 1.24267 D14 1.25749 -0.00003 -0.01372 -0.00062 -0.01433 1.24316 D15 -3.01869 0.00007 -0.02327 0.00578 -0.01750 -3.03620 D16 -0.89839 0.00007 -0.02057 0.00459 -0.01598 -0.91437 D17 -0.73699 -0.00017 -0.00428 -0.00705 -0.01132 -0.74830 D18 1.27001 -0.00007 -0.01383 -0.00065 -0.01449 1.25552 D19 -2.89287 -0.00006 -0.01113 -0.00184 -0.01297 -2.90584 D20 -0.90819 0.00012 0.06733 0.00159 0.06893 -0.83926 D21 2.23704 0.00014 0.07001 0.00204 0.07206 2.30910 D22 -3.04384 0.00013 0.05878 0.00632 0.06510 -2.97874 D23 0.10139 0.00014 0.06145 0.00677 0.06823 0.16962 D24 1.22227 0.00010 0.07326 -0.00089 0.07236 1.29463 D25 -1.91568 0.00012 0.07594 -0.00045 0.07548 -1.84020 D26 -0.00892 -0.00001 -0.00395 0.00034 -0.00361 -0.01253 D27 3.13203 -0.00002 -0.00377 0.00031 -0.00346 3.12858 D28 3.13658 0.00001 -0.00108 0.00081 -0.00027 3.13631 D29 -0.00566 -0.00000 -0.00090 0.00079 -0.00011 -0.00577 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.140892 0.001800 NO RMS Displacement 0.035590 0.001200 NO Predicted change in Energy=-3.132685D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.035824 -0.985678 0.290226 2 1 0 -1.413882 -1.317552 1.109043 3 1 0 -2.870358 -1.647252 0.111010 4 6 0 -1.808332 0.113451 -0.424629 5 1 0 -2.480764 0.395162 -1.240929 6 6 0 -0.684421 1.086808 -0.220975 7 1 0 -0.312869 1.428102 -1.212633 8 1 0 -1.099774 1.999482 0.262090 9 6 0 0.503741 0.580021 0.607540 10 1 0 1.130337 1.441778 0.914534 11 1 0 0.144705 0.132749 1.560982 12 6 0 1.314643 -0.440493 -0.136213 13 1 0 0.723016 -1.232893 -0.602060 14 6 0 2.641534 -0.410326 -0.228777 15 1 0 3.263554 0.354499 0.210903 16 1 0 3.217188 -1.156346 -0.756911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080468 0.000000 3 H 1.079929 1.796133 0.000000 4 C 1.330735 2.134364 2.124826 0.000000 5 H 2.109296 3.097417 2.480117 1.094473 0.000000 6 C 2.526423 2.842887 3.516194 1.500691 2.178423 7 H 3.324679 3.760455 4.213144 2.141416 2.401569 8 H 3.128604 3.437834 4.056656 2.128556 2.596160 9 C 3.000248 2.744006 4.073307 2.574634 3.515434 10 H 4.038178 3.758296 5.117941 3.491932 4.333760 11 H 2.760508 2.176423 3.789647 2.785207 3.848721 12 C 3.421214 3.124860 4.362525 3.184810 4.040276 13 H 2.910066 2.738863 3.686801 2.872602 3.650058 14 C 4.741104 4.365687 5.659187 4.484864 5.283105 15 H 5.466788 5.047853 6.453051 5.117229 5.925087 16 H 5.359081 4.995456 6.168670 5.194097 5.925209 6 7 8 9 10 6 C 0.000000 7 H 1.112617 0.000000 8 H 1.113033 1.766494 0.000000 9 C 1.534600 2.167745 2.169207 0.000000 10 H 2.169962 2.570578 2.389584 1.108826 0.000000 11 H 2.184731 3.095198 2.592400 1.112660 1.761512 12 C 2.517160 2.701689 3.455652 1.500727 2.163558 13 H 2.739912 2.920060 3.810192 2.190404 3.101586 14 C 3.647389 3.616115 4.477221 2.500075 2.649748 15 H 4.038478 3.996233 4.663391 2.797275 2.495573 16 H 4.532275 4.398676 5.443690 3.498498 3.728125 11 12 13 14 15 11 H 0.000000 12 C 2.139587 0.000000 13 H 2.622627 1.093131 0.000000 14 C 3.119667 1.330457 2.120535 0.000000 15 H 3.405746 2.133250 3.104039 1.079437 0.000000 16 H 4.058885 2.125414 2.500146 1.080207 1.794844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.61D-03 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 -2.028069 -1.007829 0.261677 2 1 0 -1.407343 -1.357670 1.073910 3 1 0 -2.857472 -1.669715 0.061069 4 6 0 -1.804881 0.111670 -0.422257 5 1 0 -2.475776 0.410972 -1.233546 6 6 0 -0.688270 1.086436 -0.187554 7 1 0 -0.314880 1.456806 -1.168024 8 1 0 -1.111630 1.983008 0.318180 9 6 0 0.499774 0.565159 0.632093 10 1 0 1.119395 1.422350 0.964940 11 1 0 0.139757 0.089965 1.571556 12 6 0 1.320462 -0.429602 -0.135436 13 1 0 0.736008 -1.212944 -0.625052 14 6 0 2.647496 -0.388341 -0.221429 15 1 0 3.262632 0.368340 0.241417 16 1 0 3.230240 -1.116067 -0.767023 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4492292 1.9390999 1.7236409 Leave Link 202 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.785152120 ECS= 2.823572862 EG= 0.287206570 EHC= 0.000479473 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.896411025 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8953545625 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001766 -0.000903 -0.002032 Ang= 0.33 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.343922591668786E-01 DIIS: error= 4.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.343922591668786E-01 IErMin= 1 ErrMin= 4.21D-03 ErrMax= 4.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-04 BMatP= 4.57D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.40D-03 MaxDP=1.45D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.322815396771432E-01 Delta-E= -0.002110719490 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.322815396771432E-01 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 4.57D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.873D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D+00 0.185D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.36D-03 MaxDP=1.41D-02 DE=-2.11D-03 OVMax= 1.15D-02 Cycle 3 Pass 1 IDiag 3: E= 0.315193757657255E-01 Delta-E= -0.000762163911 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.315193757657255E-01 IErMin= 3 ErrMin= 2.62D-04 ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.496D+00-0.116D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.495D+00-0.115D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=2.20D-03 DE=-7.62D-04 OVMax= 2.37D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314972249704510E-01 Delta-E= -0.000022150795 Rises=F Damp=F DIIS: error= 4.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314972249704510E-01 IErMin= 4 ErrMin= 4.64D-05 ErrMax= 4.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D+00 0.499D+00-0.793D+00 0.151D+01 Coeff: -0.213D+00 0.499D+00-0.793D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=2.99D-04 DE=-2.22D-05 OVMax= 4.90D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314966155007426E-01 Delta-E= -0.000000609470 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314966155007426E-01 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-09 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.808D-01-0.190D+00 0.309D+00-0.775D+00 0.158D+01 Coeff: 0.808D-01-0.190D+00 0.309D+00-0.775D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.01D-04 DE=-6.09D-07 OVMax= 1.82D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314965646714711E-01 Delta-E= -0.000000050829 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314965646714711E-01 IErMin= 6 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 6.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-01 0.565D-01-0.923D-01 0.250D+00-0.676D+00 0.149D+01 Coeff: -0.240D-01 0.565D-01-0.923D-01 0.250D+00-0.676D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=2.39D-05 DE=-5.08D-08 OVMax= 4.03D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314965619430154E-01 Delta-E= -0.000000002728 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314965619430154E-01 IErMin= 7 ErrMin= 6.92D-07 ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-02-0.950D-02 0.156D-01-0.458D-01 0.153D+00-0.544D+00 Coeff-Com: 0.143D+01 Coeff: 0.404D-02-0.950D-02 0.156D-01-0.458D-01 0.153D+00-0.544D+00 Coeff: 0.143D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=4.49D-06 DE=-2.73D-09 OVMax= 6.42D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314965618142367E-01 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314965618142367E-01 IErMin= 8 ErrMin= 9.43D-08 ErrMax= 9.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-13 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-03 0.127D-02-0.215D-02 0.723D-02-0.291D-01 0.134D+00 Coeff-Com: -0.494D+00 0.138D+01 Coeff: -0.538D-03 0.127D-02-0.215D-02 0.723D-02-0.291D-01 0.134D+00 Coeff: -0.494D+00 0.138D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=6.05D-07 DE=-1.29D-10 OVMax= 6.43D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314965618094618E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314965618094618E-01 IErMin= 9 ErrMin= 4.14D-08 ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-14 BMatP= 8.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-03-0.491D-03 0.862D-03-0.330D-02 0.150D-01-0.766D-01 Coeff-Com: 0.307D+00-0.104D+01 0.180D+01 Coeff: 0.209D-03-0.491D-03 0.862D-03-0.330D-02 0.150D-01-0.766D-01 Coeff: 0.307D+00-0.104D+01 0.180D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=3.66D-07 DE=-4.77D-12 OVMax= 2.78D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314965618084955E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314965618084955E-01 IErMin=10 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 9.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-04 0.121D-03-0.232D-03 0.118D-02-0.659D-02 0.380D-01 Coeff-Com: -0.160D+00 0.584D+00-0.138D+01 0.192D+01 Coeff: -0.511D-04 0.121D-03-0.232D-03 0.118D-02-0.659D-02 0.380D-01 Coeff: -0.160D+00 0.584D+00-0.138D+01 0.192D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.85D-07 DE=-9.66D-13 OVMax= 1.62D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314965618084102E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314965618084102E-01 IErMin=11 ErrMin= 2.61D-09 ErrMax= 2.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-16 BMatP= 1.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-04-0.328D-04 0.717D-04-0.473D-03 0.299D-02-0.183D-01 Coeff-Com: 0.791D-01-0.294D+00 0.743D+00-0.123D+01 0.172D+01 Coeff: 0.138D-04-0.328D-04 0.717D-04-0.473D-03 0.299D-02-0.183D-01 Coeff: 0.791D-01-0.294D+00 0.743D+00-0.123D+01 0.172D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=3.66D-08 DE=-8.53D-14 OVMax= 3.57D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314965618084E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0006 KE=-5.057014271132D+01 PE=-2.061838272819D+02 EE= 1.178901119925D+02 Leave Link 502 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.24896231D-01 2.39845775D-01 2.34923297D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050311 -0.000812456 0.000911883 2 1 0.000170613 0.000296523 -0.000209008 3 1 -0.000082897 0.000255292 -0.000353676 4 6 -0.000091454 0.000283331 -0.000244492 5 1 0.000190106 0.000040733 0.000013125 6 6 -0.000354718 0.000862030 -0.000766992 7 1 -0.000021462 -0.000367953 0.000273785 8 1 0.000003111 -0.000402518 0.000192721 9 6 0.000373213 -0.000389963 0.001282915 10 1 0.000098861 0.000272738 -0.000410059 11 1 -0.000033197 0.000020115 -0.000553236 12 6 -0.001225171 -0.000220296 -0.000221116 13 1 0.000080000 0.000053710 -0.000098156 14 6 0.001609000 0.000012225 0.000046110 15 1 -0.000308733 0.000194222 0.000167889 16 1 -0.000457581 -0.000097734 -0.000031693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609000 RMS 0.000478548 Leave Link 716 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830208 RMS 0.000221961 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22196D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.14D-05 DEPred=-3.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 9.6245D-01 5.5515D-01 Trust test= 1.32D+00 RLast= 1.85D-01 DXMaxT set to 5.72D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00290 0.00580 0.01735 0.01777 Eigenvalues --- 0.03191 0.03193 0.03197 0.03298 0.03639 Eigenvalues --- 0.04180 0.05303 0.06084 0.09527 0.10037 Eigenvalues --- 0.12722 0.13233 0.15711 0.15995 0.16000 Eigenvalues --- 0.16013 0.16057 0.17014 0.21493 0.21932 Eigenvalues --- 0.23439 0.24726 0.28872 0.30856 0.31895 Eigenvalues --- 0.35136 0.35291 0.35515 0.36318 0.36595 Eigenvalues --- 0.36658 0.36817 0.36852 0.36977 0.42041 Eigenvalues --- 0.64618 0.81297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.44304308D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.14D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2361920714D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.07D-06 Info= 0 Equed=N FErr= 2.27D-11 BErr= 6.79D-17 Old DIIS coefficients: 2.67741 -2.61779 0.94683 -0.00645 DidBck=F Rises=F RFO-DIIS coefs: 2.22021 -2.00000 0.78514 -0.00535 Iteration 1 RMS(Cart)= 0.04430069 RMS(Int)= 0.00098217 Iteration 2 RMS(Cart)= 0.00145912 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000214 ITry= 1 IFail=0 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 5.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04179 -0.00015 0.00037 -0.00029 0.00008 2.04187 R2 2.04077 -0.00003 -0.00037 0.00002 -0.00035 2.04042 R3 2.51472 0.00038 -0.00012 0.00066 0.00054 2.51527 R4 2.06825 -0.00012 -0.00111 -0.00006 -0.00117 2.06709 R5 2.83590 -0.00023 -0.00095 0.00212 0.00118 2.83707 R6 2.10254 -0.00036 -0.00117 -0.00053 -0.00170 2.10085 R7 2.10333 -0.00025 -0.00133 0.00007 -0.00125 2.10208 R8 2.89997 0.00026 -0.00283 0.00327 0.00044 2.90041 R9 2.09538 0.00015 -0.00158 0.00079 -0.00079 2.09459 R10 2.10262 -0.00047 -0.00015 -0.00052 -0.00066 2.10196 R11 2.83596 -0.00006 -0.00108 0.00191 0.00083 2.83679 R12 2.06572 -0.00004 -0.00036 0.00004 -0.00031 2.06540 R13 2.51420 0.00083 -0.00038 0.00111 0.00073 2.51493 R14 2.03984 0.00003 0.00022 -0.00005 0.00017 2.04001 R15 2.04130 -0.00016 0.00007 -0.00030 -0.00023 2.04107 A1 1.96321 0.00055 -0.00197 0.00258 0.00061 1.96382 A2 2.16808 -0.00020 0.00038 -0.00091 -0.00053 2.16754 A3 2.15190 -0.00035 0.00159 -0.00167 -0.00008 2.15182 A4 2.10391 0.00026 -0.00015 0.00020 0.00005 2.10397 A5 2.20291 -0.00023 -0.00124 -0.00007 -0.00132 2.20159 A6 1.97621 -0.00003 0.00140 -0.00015 0.00125 1.97746 A7 1.90509 0.00010 0.00101 -0.00023 0.00079 1.90588 A8 1.88732 0.00008 -0.00056 -0.00004 -0.00059 1.88674 A9 2.02520 -0.00035 -0.00169 -0.00021 -0.00190 2.02330 A10 1.83373 0.00016 -0.00190 0.00198 0.00008 1.83381 A11 1.90069 0.00005 0.00147 -0.00061 0.00086 1.90155 A12 1.90224 0.00002 0.00159 -0.00065 0.00093 1.90317 A13 1.90747 -0.00007 0.00111 -0.00119 -0.00008 1.90739 A14 1.92362 -0.00011 0.00044 -0.00097 -0.00052 1.92310 A15 1.95558 -0.00010 0.00337 0.00051 0.00389 1.95947 A16 1.83125 0.00023 -0.00169 0.00219 0.00050 1.83175 A17 1.93945 0.00004 -0.00157 -0.00014 -0.00171 1.93774 A18 1.90253 0.00004 -0.00202 -0.00033 -0.00234 1.90019 A19 1.99511 0.00026 0.00012 0.00158 0.00170 1.99680 A20 2.16271 -0.00035 0.00064 -0.00115 -0.00051 2.16220 A21 2.12534 0.00009 -0.00077 -0.00044 -0.00122 2.12413 A22 2.16811 -0.00024 0.00124 -0.00124 0.00000 2.16811 A23 2.15297 -0.00033 0.00124 -0.00150 -0.00026 2.15271 A24 1.96210 0.00057 -0.00248 0.00274 0.00026 1.96236 D1 -3.13827 -0.00008 -0.00283 0.00141 -0.00142 -3.13968 D2 -0.01653 -0.00004 -0.00187 -0.00046 -0.00233 -0.01886 D3 0.00363 0.00002 -0.00018 -0.00033 -0.00051 0.00312 D4 3.12537 0.00006 0.00078 -0.00221 -0.00143 3.12394 D5 2.46740 -0.00015 0.01728 0.00467 0.02195 2.48935 D6 -1.82988 0.00013 0.01527 0.00687 0.02213 -1.80774 D7 0.31265 -0.00003 0.01573 0.00583 0.02156 0.33421 D8 -0.69280 -0.00011 0.01816 0.00292 0.02108 -0.67172 D9 1.29311 0.00017 0.01615 0.00511 0.02126 1.31437 D10 -2.84755 0.00001 0.01661 0.00407 0.02069 -2.82686 D11 -2.88298 -0.00008 -0.01220 -0.00768 -0.01988 -2.90286 D12 -0.87915 0.00008 -0.01335 -0.00625 -0.01961 -0.89876 D13 1.24267 -0.00001 -0.01331 -0.00701 -0.02032 1.22235 D14 1.24316 0.00001 -0.01351 -0.00673 -0.02023 1.22293 D15 -3.03620 0.00018 -0.01466 -0.00530 -0.01996 -3.05616 D16 -0.91437 0.00008 -0.01462 -0.00605 -0.02067 -0.93504 D17 -0.74830 -0.00022 -0.01287 -0.00840 -0.02127 -0.76958 D18 1.25552 -0.00005 -0.01403 -0.00697 -0.02100 1.23452 D19 -2.90584 -0.00014 -0.01398 -0.00773 -0.02171 -2.92755 D20 -0.83926 0.00009 0.06110 0.02375 0.08485 -0.75441 D21 2.30910 0.00011 0.06424 0.02484 0.08908 2.39818 D22 -2.97874 0.00023 0.05839 0.02501 0.08341 -2.89533 D23 0.16962 0.00025 0.06153 0.02611 0.08764 0.25726 D24 1.29463 -0.00009 0.06250 0.02263 0.08513 1.37976 D25 -1.84020 -0.00007 0.06564 0.02373 0.08936 -1.75084 D26 -0.01253 0.00000 -0.00320 -0.00045 -0.00365 -0.01618 D27 3.12858 -0.00001 -0.00323 -0.00034 -0.00357 3.12501 D28 3.13631 0.00002 0.00016 0.00072 0.00087 3.13718 D29 -0.00577 0.00002 0.00014 0.00082 0.00096 -0.00481 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.163838 0.001800 NO RMS Displacement 0.044317 0.001200 NO Predicted change in Energy=-2.167988D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020770 -0.992662 0.300481 2 1 0 -1.391670 -1.311513 1.119059 3 1 0 -2.845912 -1.666898 0.126160 4 6 0 -1.810524 0.106362 -0.420323 5 1 0 -2.487881 0.374004 -1.236459 6 6 0 -0.700226 1.097047 -0.221017 7 1 0 -0.348825 1.456711 -1.212521 8 1 0 -1.124431 1.995670 0.278879 9 6 0 0.507130 0.598705 0.584994 10 1 0 1.135080 1.464270 0.876618 11 1 0 0.169186 0.152530 1.546217 12 6 0 1.311667 -0.421135 -0.167428 13 1 0 0.713766 -1.172999 -0.688759 14 6 0 2.641952 -0.438308 -0.202060 15 1 0 3.271608 0.284970 0.293705 16 1 0 3.212342 -1.185244 -0.734343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080510 0.000000 3 H 1.079742 1.796377 0.000000 4 C 1.331021 2.134364 2.124882 0.000000 5 H 2.109065 3.096953 2.479960 1.093857 0.000000 6 C 2.526397 2.841665 3.516233 1.501313 2.179363 7 H 3.329265 3.766545 4.217161 2.141865 2.397580 8 H 3.119939 3.422686 4.049843 2.128166 2.604812 9 C 3.000612 2.745833 4.072638 2.573827 3.512588 10 H 4.040772 3.761411 5.120127 3.493216 4.333546 11 H 2.767531 2.182237 3.797065 2.790818 3.853874 12 C 3.413315 3.123437 4.350125 3.176522 4.026368 13 H 2.913555 2.778535 3.685016 2.842687 3.597741 14 C 4.722375 4.333353 5.633277 4.490974 5.295755 15 H 5.444415 4.997612 6.423544 5.135154 5.959953 16 H 5.337922 4.964673 6.137989 5.195772 5.930929 6 7 8 9 10 6 C 0.000000 7 H 1.111720 0.000000 8 H 1.112371 1.765309 0.000000 9 C 1.534831 2.167924 2.169610 0.000000 10 H 2.169794 2.562525 2.396887 1.108408 0.000000 11 H 2.184287 3.095135 2.583942 1.112308 1.761243 12 C 2.521005 2.715835 3.460449 1.501164 2.162398 13 H 2.715008 2.884233 3.788899 2.191821 3.095657 14 C 3.678020 3.681966 4.510121 2.500463 2.655939 15 H 4.086548 4.092582 4.717189 2.797431 2.509041 16 H 4.558569 4.459876 5.472882 3.498757 3.732310 11 12 13 14 15 11 H 0.000000 12 C 2.137975 0.000000 13 H 2.654941 1.092964 0.000000 14 C 3.085471 1.330846 2.120034 0.000000 15 H 3.348335 2.133681 3.103782 1.079528 0.000000 16 H 4.031302 2.125517 2.499022 1.080085 1.794973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.53D-03 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 -2.006546 -1.026542 0.278460 2 1 0 -1.375218 -1.358884 1.089925 3 1 0 -2.823136 -1.705925 0.084906 4 6 0 -1.808217 0.093229 -0.413201 5 1 0 -2.487185 0.373738 -1.223658 6 6 0 -0.710369 1.091718 -0.185845 7 1 0 -0.361430 1.481139 -1.166924 8 1 0 -1.146375 1.971923 0.336176 9 6 0 0.501368 0.587246 0.609711 10 1 0 1.118239 1.452468 0.925035 11 1 0 0.166990 0.112296 1.558311 12 6 0 1.319632 -0.403008 -0.167034 13 1 0 0.731876 -1.148266 -0.708978 14 6 0 2.650091 -0.403261 -0.199114 15 1 0 3.269995 0.314467 0.316606 16 1 0 3.230500 -1.129243 -0.749260 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3947655 1.9445314 1.7215829 Leave Link 202 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.774187430 ECS= 2.823881523 EG= 0.287070252 EHC= 0.000479928 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.885619132 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8845626694 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.002427 -0.001372 -0.002929 Ang= 0.46 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.358552284760947E-01 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.358552284760947E-01 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-04 BMatP= 6.99D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.72D-03 MaxDP=1.72D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.326428036220818E-01 Delta-E= -0.003212424854 Rises=F Damp=F DIIS: error= 2.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.326428036220818E-01 IErMin= 2 ErrMin= 2.60D-03 ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.99D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.60D-02 Coeff-Com: -0.866D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.844D+00 0.184D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=1.67D-02 DE=-3.21D-03 OVMax= 1.48D-02 Cycle 3 Pass 1 IDiag 3: E= 0.314929314371284E-01 Delta-E= -0.001149872185 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314929314371284E-01 IErMin= 3 ErrMin= 3.36D-04 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-06 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: 0.495D+00-0.116D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.493D+00-0.116D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=2.66D-03 DE=-1.15D-03 OVMax= 3.12D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314585450612981E-01 Delta-E= -0.000034386376 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314585450612981E-01 IErMin= 4 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 4.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D+00 0.529D+00-0.838D+00 0.153D+01 Coeff: -0.224D+00 0.529D+00-0.838D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=3.90D-04 DE=-3.44D-05 OVMax= 6.15D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314575828150225E-01 Delta-E= -0.000000962246 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314575828150225E-01 IErMin= 5 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-01-0.198D+00 0.319D+00-0.747D+00 0.154D+01 Coeff: 0.835D-01-0.198D+00 0.319D+00-0.747D+00 0.154D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.20D-04 DE=-9.62D-07 OVMax= 2.11D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314575101313324E-01 Delta-E= -0.000000072684 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314575101313324E-01 IErMin= 6 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 9.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.487D-01-0.797D-01 0.205D+00-0.616D+00 0.146D+01 Coeff: -0.206D-01 0.487D-01-0.797D-01 0.205D+00-0.616D+00 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.47D-06 MaxDP=3.05D-05 DE=-7.27D-08 OVMax= 5.21D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314575056889055E-01 Delta-E= -0.000000004442 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314575056889055E-01 IErMin= 7 ErrMin= 7.81D-07 ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-11 BMatP= 5.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.819D-02 0.137D-01-0.396D-01 0.157D+00-0.587D+00 Coeff-Com: 0.146D+01 Coeff: 0.345D-02-0.819D-02 0.137D-01-0.396D-01 0.157D+00-0.587D+00 Coeff: 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=5.85D-06 DE=-4.44D-09 OVMax= 8.60D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314575054723605E-01 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314575054723605E-01 IErMin= 8 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 3.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.694D-03-0.127D-02 0.499D-02-0.265D-01 0.126D+00 Coeff-Com: -0.458D+00 0.135D+01 Coeff: -0.290D-03 0.694D-03-0.127D-02 0.499D-02-0.265D-01 0.126D+00 Coeff: -0.458D+00 0.135D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=7.90D-07 DE=-2.17D-10 OVMax= 8.71D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314575054652266E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314575054652266E-01 IErMin= 9 ErrMin= 3.99D-08 ErrMax= 3.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.263D-03 0.518D-03-0.241D-02 0.142D-01-0.714D-01 Coeff-Com: 0.273D+00-0.944D+00 0.173D+01 Coeff: 0.109D-03-0.263D-03 0.518D-03-0.241D-02 0.142D-01-0.714D-01 Coeff: 0.273D+00-0.944D+00 0.173D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=3.47D-07 DE=-7.13D-12 OVMax= 3.20D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314575054640613E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314575054640613E-01 IErMin=10 ErrMin= 1.38D-08 ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04 0.522D-04-0.146D-03 0.112D-02-0.800D-02 0.434D-01 Coeff-Com: -0.174D+00 0.637D+00-0.150D+01 0.200D+01 Coeff: -0.206D-04 0.522D-04-0.146D-03 0.112D-02-0.800D-02 0.434D-01 Coeff: -0.174D+00 0.637D+00-0.150D+01 0.200D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=2.06D-07 DE=-1.17D-12 OVMax= 1.75D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314575054641466E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.67D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.314575054640613E-01 IErMin=11 ErrMin= 3.67D-09 ErrMax= 3.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-15 BMatP= 1.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-05-0.137D-04 0.521D-04-0.499D-03 0.380D-02-0.210D-01 Coeff-Com: 0.844D-01-0.313D+00 0.779D+00-0.127D+01 0.173D+01 Coeff: 0.509D-05-0.137D-04 0.521D-04-0.499D-03 0.380D-02-0.210D-01 Coeff: 0.844D-01-0.313D+00 0.779D+00-0.127D+01 0.173D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=4.45D-08 DE= 8.53D-14 OVMax= 4.28D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314575054641E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0006 KE=-5.057151457713D+01 PE=-2.061597627459D+02 EE= 1.178781721591D+02 Leave Link 502 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.31464409D-01 2.41434061D-01 2.45451711D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225150 -0.000463879 0.000721790 2 1 0.000129044 0.000296198 -0.000203132 3 1 -0.000134444 0.000187472 -0.000357710 4 6 0.000109807 0.000100012 0.000139362 5 1 0.000067070 0.000162634 -0.000144565 6 6 -0.000436772 0.000177660 -0.000593008 7 1 0.000145611 -0.000308543 -0.000015171 8 1 -0.000038527 -0.000142405 0.000366017 9 6 0.000467851 -0.000623686 0.000735732 10 1 0.000182848 0.000462409 -0.000315527 11 1 -0.000156296 -0.000062729 -0.000339754 12 6 -0.000924692 0.000010158 -0.000163748 13 1 0.000000565 -0.000003890 -0.000063547 14 6 0.001159325 0.000148085 0.000183011 15 1 -0.000354517 0.000139413 0.000126578 16 1 -0.000442023 -0.000078909 -0.000076328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159325 RMS 0.000363639 Leave Link 716 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564230 RMS 0.000202267 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20227D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.91D-05 DEPred=-2.17D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 9.6245D-01 6.8177D-01 Trust test= 1.80D+00 RLast= 2.27D-01 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00290 0.00578 0.01735 0.01777 Eigenvalues --- 0.03191 0.03193 0.03199 0.03298 0.03649 Eigenvalues --- 0.04193 0.05299 0.05769 0.09543 0.10151 Eigenvalues --- 0.12706 0.13229 0.14787 0.15990 0.16000 Eigenvalues --- 0.16007 0.16049 0.16650 0.21498 0.21940 Eigenvalues --- 0.23630 0.24156 0.28675 0.31671 0.33082 Eigenvalues --- 0.35135 0.35224 0.35337 0.36345 0.36596 Eigenvalues --- 0.36679 0.36839 0.36848 0.36965 0.45182 Eigenvalues --- 0.64624 0.81388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.97700773D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -3.91D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2197952431D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.13D-06 Info= 0 Equed=N FErr= 6.37D-11 BErr= 8.98D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.81453 -0.41102 -1.06065 0.44735 0.20978 Iteration 1 RMS(Cart)= 0.03664122 RMS(Int)= 0.00069425 Iteration 2 RMS(Cart)= 0.00102329 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000557 ITry= 1 IFail=0 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04187 -0.00017 -0.00018 -0.00016 -0.00034 2.04153 R2 2.04042 0.00004 -0.00045 0.00041 -0.00003 2.04038 R3 2.51527 0.00004 0.00132 -0.00078 0.00054 2.51581 R4 2.06709 0.00011 -0.00158 0.00115 -0.00043 2.06666 R5 2.83707 -0.00050 0.00079 -0.00072 0.00006 2.83713 R6 2.10085 -0.00004 -0.00267 0.00151 -0.00116 2.09969 R7 2.10208 0.00006 -0.00235 0.00185 -0.00050 2.10157 R8 2.90041 -0.00000 0.00100 -0.00032 0.00068 2.90109 R9 2.09459 0.00038 -0.00137 0.00175 0.00038 2.09497 R10 2.10196 -0.00022 -0.00201 0.00119 -0.00082 2.10113 R11 2.83679 -0.00045 0.00021 -0.00079 -0.00058 2.83621 R12 2.06540 0.00003 -0.00073 0.00051 -0.00023 2.06517 R13 2.51493 0.00035 0.00152 -0.00064 0.00088 2.51582 R14 2.04001 -0.00006 0.00024 -0.00038 -0.00014 2.03987 R15 2.04107 -0.00014 -0.00052 0.00005 -0.00047 2.04060 A1 1.96382 0.00052 0.00275 0.00055 0.00330 1.96712 A2 2.16754 -0.00018 -0.00106 -0.00029 -0.00135 2.16620 A3 2.15182 -0.00034 -0.00169 -0.00026 -0.00195 2.14987 A4 2.10397 0.00031 0.00047 0.00085 0.00132 2.10529 A5 2.20159 -0.00021 -0.00104 -0.00031 -0.00135 2.20024 A6 1.97746 -0.00010 0.00056 -0.00053 0.00003 1.97749 A7 1.90588 0.00007 0.00082 -0.00009 0.00073 1.90661 A8 1.88674 0.00007 -0.00141 0.00090 -0.00051 1.88622 A9 2.02330 -0.00016 -0.00261 0.00085 -0.00176 2.02154 A10 1.83381 0.00021 0.00238 0.00097 0.00335 1.83716 A11 1.90155 -0.00004 0.00085 -0.00114 -0.00029 1.90126 A12 1.90317 -0.00010 0.00045 -0.00144 -0.00100 1.90217 A13 1.90739 -0.00011 -0.00067 -0.00134 -0.00199 1.90540 A14 1.92310 -0.00009 -0.00082 -0.00023 -0.00105 1.92204 A15 1.95947 -0.00016 0.00238 -0.00034 0.00207 1.96153 A16 1.83175 0.00021 0.00323 0.00035 0.00358 1.83533 A17 1.93774 0.00008 -0.00289 0.00107 -0.00179 1.93596 A18 1.90019 0.00009 -0.00129 0.00054 -0.00074 1.89944 A19 1.99680 0.00027 0.00217 0.00039 0.00256 1.99936 A20 2.16220 -0.00050 -0.00118 -0.00135 -0.00253 2.15966 A21 2.12413 0.00022 -0.00102 0.00097 -0.00005 2.12408 A22 2.16811 -0.00025 -0.00118 -0.00033 -0.00151 2.16660 A23 2.15271 -0.00032 -0.00159 -0.00033 -0.00192 2.15079 A24 1.96236 0.00056 0.00277 0.00066 0.00343 1.96579 D1 -3.13968 -0.00006 -0.00165 0.00043 -0.00122 -3.14090 D2 -0.01886 -0.00002 -0.00215 0.00063 -0.00152 -0.02039 D3 0.00312 0.00003 -0.00017 0.00002 -0.00015 0.00297 D4 3.12394 0.00007 -0.00067 0.00022 -0.00045 3.12349 D5 2.48935 -0.00017 0.01651 -0.00215 0.01436 2.50371 D6 -1.80774 0.00014 0.01899 -0.00058 0.01841 -1.78933 D7 0.33421 -0.00005 0.01663 -0.00117 0.01546 0.34967 D8 -0.67172 -0.00013 0.01604 -0.00194 0.01409 -0.65763 D9 1.31437 0.00018 0.01852 -0.00038 0.01814 1.33251 D10 -2.82686 -0.00000 0.01616 -0.00097 0.01519 -2.81167 D11 -2.90286 -0.00007 -0.01654 0.00030 -0.01625 -2.91910 D12 -0.89876 0.00008 -0.01349 -0.00017 -0.01366 -0.91242 D13 1.22235 0.00002 -0.01406 0.00012 -0.01394 1.20841 D14 1.22293 -0.00000 -0.01640 0.00072 -0.01568 1.20725 D15 -3.05616 0.00014 -0.01336 0.00025 -0.01310 -3.06925 D16 -0.93504 0.00009 -0.01393 0.00055 -0.01338 -0.94842 D17 -0.76958 -0.00017 -0.01991 0.00095 -0.01897 -0.78854 D18 1.23452 -0.00003 -0.01686 0.00048 -0.01638 1.21814 D19 -2.92755 -0.00008 -0.01744 0.00077 -0.01666 -2.94422 D20 -0.75441 0.00003 0.07002 0.00058 0.07060 -0.68381 D21 2.39818 0.00003 0.07354 -0.00023 0.07330 2.47148 D22 -2.89533 0.00023 0.07123 0.00177 0.07300 -2.82233 D23 0.25726 0.00023 0.07474 0.00096 0.07571 0.33297 D24 1.37976 -0.00013 0.06967 0.00044 0.07011 1.44987 D25 -1.75084 -0.00012 0.07318 -0.00037 0.07282 -1.67802 D26 -0.01618 0.00001 -0.00278 0.00081 -0.00196 -0.01815 D27 3.12501 0.00002 -0.00264 0.00109 -0.00155 3.12346 D28 3.13718 0.00002 0.00097 -0.00005 0.00092 3.13810 D29 -0.00481 0.00002 0.00111 0.00023 0.00134 -0.00348 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.136471 0.001800 NO RMS Displacement 0.036674 0.001200 NO Predicted change in Energy=-1.422104D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007066 -0.998245 0.309858 2 1 0 -1.370982 -1.305598 1.127197 3 1 0 -2.825252 -1.681676 0.138689 4 6 0 -1.811548 0.100504 -0.416022 5 1 0 -2.492999 0.357873 -1.231752 6 6 0 -0.712157 1.104273 -0.221523 7 1 0 -0.376014 1.475919 -1.213212 8 1 0 -1.142062 1.991412 0.293203 9 6 0 0.510147 0.613068 0.566831 10 1 0 1.138552 1.483382 0.843736 11 1 0 0.188234 0.167668 1.533398 12 6 0 1.309316 -0.404819 -0.193302 13 1 0 0.710058 -1.121019 -0.760976 14 6 0 2.639376 -0.460972 -0.179741 15 1 0 3.269207 0.226841 0.363808 16 1 0 3.205681 -1.207102 -0.716989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080329 0.000000 3 H 1.079725 1.798189 0.000000 4 C 1.331307 2.133717 2.124021 0.000000 5 H 2.109917 3.096885 2.479569 1.093631 0.000000 6 C 2.525814 2.839116 3.515172 1.501347 2.179237 7 H 3.331900 3.768861 4.218626 2.141970 2.394159 8 H 3.112323 3.408552 4.043337 2.127614 2.611315 9 C 2.999787 2.744802 4.071123 2.572739 3.509830 10 H 4.042080 3.762516 5.121174 3.493198 4.331580 11 H 2.770513 2.183270 3.800840 2.793542 3.856325 12 C 3.406422 3.120756 4.339957 3.169345 4.014682 13 H 2.923101 2.816025 3.690819 2.823049 3.559259 14 C 4.702955 4.301680 5.608357 4.492416 5.302688 15 H 5.416900 4.945957 6.390269 5.141805 5.980468 16 H 5.317027 4.935238 6.109792 5.193554 5.932038 6 7 8 9 10 6 C 0.000000 7 H 1.111107 0.000000 8 H 1.112105 1.766876 0.000000 9 C 1.535191 2.167567 2.168986 0.000000 10 H 2.168784 2.554408 2.400497 1.108610 0.000000 11 H 2.183502 3.094150 2.575619 1.111873 1.763475 12 C 2.522798 2.723550 3.462350 1.500856 2.160998 13 H 2.695483 2.850992 3.772117 2.193193 3.088950 14 C 3.699258 3.729904 4.531792 2.498909 2.660918 15 H 4.118708 4.163510 4.751630 2.793350 2.519705 16 H 4.575740 4.502596 5.491252 3.496730 3.734647 11 12 13 14 15 11 H 0.000000 12 C 2.136834 0.000000 13 H 2.682753 1.092843 0.000000 14 C 3.055835 1.331314 2.120321 0.000000 15 H 3.296034 2.133199 3.103403 1.079453 0.000000 16 H 4.007396 2.124643 2.497495 1.079837 1.796761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.02D-03 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 -1.987523 -1.042008 0.290402 2 1 0 -1.346627 -1.360924 1.099510 3 1 0 -2.794233 -1.733979 0.100136 4 6 0 -1.810065 0.079178 -0.405175 5 1 0 -2.495494 0.347340 -1.214066 6 6 0 -0.727501 1.095344 -0.182679 7 1 0 -0.397328 1.499360 -1.163656 8 1 0 -1.172166 1.960904 0.355704 9 6 0 0.502588 0.603164 0.592855 10 1 0 1.116424 1.475902 0.893772 11 1 0 0.187872 0.126350 1.546722 12 6 0 1.318690 -0.380285 -0.194149 13 1 0 0.731514 -1.090589 -0.781513 14 6 0 2.649495 -0.414759 -0.181208 15 1 0 3.267716 0.268336 0.381288 16 1 0 3.228210 -1.136510 -0.738174 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3479514 1.9512805 1.7223097 Leave Link 202 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.790459515 ECS= 2.824247894 EG= 0.287081958 EHC= 0.000480138 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.902269505 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9012130426 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.000900 -0.001110 -0.002388 Ang= 0.32 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.344678674064198E-01 DIIS: error= 4.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.344678674064198E-01 IErMin= 1 ErrMin= 4.17D-03 ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-04 BMatP= 4.78D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-03 MaxDP=1.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.322587832156103E-01 Delta-E= -0.002209084191 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.322587832156103E-01 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 4.78D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.873D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.854D+00 0.185D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=1.35D-02 DE=-2.21D-03 OVMax= 1.30D-02 Cycle 3 Pass 1 IDiag 3: E= 0.314594972943212E-01 Delta-E= -0.000799285921 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314594972943212E-01 IErMin= 3 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-06 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.499D+00-0.116D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.497D+00-0.116D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=2.05D-03 DE=-7.99D-04 OVMax= 2.69D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314359867623750E-01 Delta-E= -0.000023510532 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314359867623750E-01 IErMin= 4 ErrMin= 5.05D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-08 BMatP= 3.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D+00 0.487D+00-0.776D+00 0.150D+01 Coeff: -0.207D+00 0.487D+00-0.776D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=3.29D-04 DE=-2.35D-05 OVMax= 5.21D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314353375946155E-01 Delta-E= -0.000000649168 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314353375946155E-01 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 9.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-01-0.209D+00 0.340D+00-0.838D+00 0.162D+01 Coeff: 0.891D-01-0.209D+00 0.340D+00-0.838D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.10D-04 DE=-6.49D-07 OVMax= 1.96D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314352817007659E-01 Delta-E= -0.000000055894 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314352817007659E-01 IErMin= 6 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.589D-01-0.962D-01 0.250D+00-0.633D+00 0.144D+01 Coeff: -0.250D-01 0.589D-01-0.962D-01 0.250D+00-0.633D+00 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=2.27D-05 DE=-5.59D-08 OVMax= 3.91D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314352790627197E-01 Delta-E= -0.000000002638 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314352790627197E-01 IErMin= 7 ErrMin= 5.79D-07 ErrMax= 5.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-02-0.939D-02 0.155D-01-0.424D-01 0.135D+00-0.544D+00 Coeff-Com: 0.144D+01 Coeff: 0.399D-02-0.939D-02 0.155D-01-0.424D-01 0.135D+00-0.544D+00 Coeff: 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=4.40D-06 DE=-2.64D-09 OVMax= 6.32D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314352789189911E-01 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314352789189911E-01 IErMin= 8 ErrMin= 9.23D-08 ErrMax= 9.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.975D-03-0.168D-02 0.531D-02-0.231D-01 0.132D+00 Coeff-Com: -0.492D+00 0.138D+01 Coeff: -0.413D-03 0.975D-03-0.168D-02 0.531D-02-0.231D-01 0.132D+00 Coeff: -0.492D+00 0.138D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=8.27D-07 DE=-1.44D-10 OVMax= 7.02D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314352789132784E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314352789132784E-01 IErMin= 9 ErrMin= 3.94D-08 ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 9.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-03-0.413D-03 0.738D-03-0.258D-02 0.131D-01-0.830D-01 Coeff-Com: 0.326D+00-0.110D+01 0.184D+01 Coeff: 0.175D-03-0.413D-03 0.738D-03-0.258D-02 0.131D-01-0.830D-01 Coeff: 0.326D+00-0.110D+01 0.184D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=4.58D-07 DE=-5.71D-12 OVMax= 4.01D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314352789125110E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314352789125110E-01 IErMin=10 ErrMin= 1.39D-08 ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-04 0.815D-04-0.170D-03 0.826D-03-0.574D-02 0.418D-01 Coeff-Com: -0.171D+00 0.616D+00-0.134D+01 0.186D+01 Coeff: -0.341D-04 0.815D-04-0.170D-03 0.826D-03-0.574D-02 0.418D-01 Coeff: -0.171D+00 0.616D+00-0.134D+01 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=2.22D-07 DE=-7.67D-13 OVMax= 1.92D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314352789123689E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.12D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314352789123689E-01 IErMin=11 ErrMin= 3.12D-09 ErrMax= 3.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-16 BMatP= 1.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-05-0.223D-04 0.549D-04-0.340D-03 0.270D-02-0.204D-01 Coeff-Com: 0.841D-01-0.306D+00 0.708D+00-0.120D+01 0.173D+01 Coeff: 0.924D-05-0.223D-04 0.549D-04-0.340D-03 0.270D-02-0.204D-01 Coeff: 0.841D-01-0.306D+00 0.708D+00-0.120D+01 0.173D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=4.94D-08 DE=-1.42D-13 OVMax= 3.77D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314352789124E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0006 KE=-5.057334476616D+01 PE=-2.061898416531D+02 EE= 1.178934086556D+02 Leave Link 502 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.36680722D-01 2.43570522D-01 2.41136450D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167839 -0.000027155 0.000246186 2 1 0.000048550 0.000147893 -0.000118003 3 1 -0.000078010 0.000060550 -0.000189565 4 6 0.000094789 -0.000075185 0.000276992 5 1 -0.000033223 0.000108187 -0.000138744 6 6 -0.000315648 -0.000180509 -0.000234356 7 1 0.000125974 -0.000105018 -0.000153991 8 1 -0.000060673 0.000067063 0.000240983 9 6 0.000259331 -0.000354075 0.000244433 10 1 0.000154823 0.000332665 -0.000076992 11 1 -0.000115692 -0.000036716 -0.000073523 12 6 -0.000309826 -0.000040256 -0.000117886 13 1 0.000001832 -0.000022847 -0.000016226 14 6 0.000465455 0.000125661 0.000118170 15 1 -0.000200830 0.000035958 0.000051737 16 1 -0.000204692 -0.000036216 -0.000059215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465455 RMS 0.000174617 Leave Link 716 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329688 RMS 0.000111243 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11124D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.22D-05 DEPred=-1.42D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.1466D+00 5.6475D-01 Trust test= 1.56D+00 RLast= 1.88D-01 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00289 0.00575 0.01734 0.01779 Eigenvalues --- 0.03186 0.03195 0.03200 0.03298 0.03665 Eigenvalues --- 0.04138 0.05229 0.05313 0.09390 0.09955 Eigenvalues --- 0.12601 0.13219 0.13616 0.15987 0.16000 Eigenvalues --- 0.16007 0.16047 0.16376 0.21490 0.21951 Eigenvalues --- 0.22716 0.24257 0.28626 0.31956 0.33227 Eigenvalues --- 0.35138 0.35313 0.35371 0.36366 0.36602 Eigenvalues --- 0.36688 0.36832 0.36864 0.37022 0.40919 Eigenvalues --- 0.63942 0.82160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.95562850D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -2.22D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6965149178D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 4.11D-07 Info= 0 Equed=N FErr= 6.03D-11 BErr= 7.27D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.33871 -0.37445 0.18602 -0.55527 0.33540 RFO-DIIS coefs: 0.06960 Iteration 1 RMS(Cart)= 0.00915642 RMS(Int)= 0.00004352 Iteration 2 RMS(Cart)= 0.00006258 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 ITry= 1 IFail=0 DXMaxC= 3.51D-02 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04153 -0.00010 -0.00031 -0.00007 -0.00037 2.04115 R2 2.04038 0.00005 -0.00006 0.00022 0.00015 2.04053 R3 2.51581 -0.00020 0.00031 -0.00037 -0.00006 2.51574 R4 2.06666 0.00015 -0.00029 0.00061 0.00031 2.06698 R5 2.83713 -0.00030 -0.00043 0.00004 -0.00039 2.83675 R6 2.09969 0.00014 -0.00080 0.00090 0.00009 2.09978 R7 2.10157 0.00019 -0.00058 0.00101 0.00043 2.10200 R8 2.90109 0.00007 0.00041 0.00071 0.00112 2.90221 R9 2.09497 0.00033 0.00006 0.00095 0.00101 2.09598 R10 2.10113 -0.00002 -0.00093 0.00064 -0.00029 2.10085 R11 2.83621 -0.00016 -0.00056 0.00048 -0.00008 2.83613 R12 2.06517 0.00002 -0.00024 0.00019 -0.00005 2.06512 R13 2.51582 0.00006 0.00057 -0.00012 0.00045 2.51627 R14 2.03987 -0.00007 -0.00005 -0.00018 -0.00023 2.03964 R15 2.04060 -0.00005 -0.00034 0.00010 -0.00024 2.04035 A1 1.96712 0.00025 0.00242 0.00002 0.00245 1.96956 A2 2.16620 -0.00009 -0.00085 -0.00003 -0.00088 2.16532 A3 2.14987 -0.00016 -0.00158 0.00001 -0.00157 2.14830 A4 2.10529 0.00014 0.00082 0.00006 0.00089 2.10617 A5 2.20024 -0.00008 -0.00054 0.00013 -0.00040 2.19984 A6 1.97749 -0.00006 -0.00028 -0.00019 -0.00046 1.97702 A7 1.90661 -0.00000 0.00025 -0.00024 0.00001 1.90662 A8 1.88622 0.00001 -0.00044 0.00024 -0.00021 1.88602 A9 2.02154 0.00003 -0.00122 0.00095 -0.00027 2.02126 A10 1.83716 0.00011 0.00259 -0.00013 0.00246 1.83962 A11 1.90126 -0.00005 -0.00016 -0.00040 -0.00056 1.90070 A12 1.90217 -0.00009 -0.00064 -0.00051 -0.00115 1.90102 A13 1.90540 -0.00006 -0.00100 -0.00038 -0.00138 1.90402 A14 1.92204 -0.00006 -0.00071 -0.00018 -0.00090 1.92115 A15 1.96153 -0.00005 -0.00029 0.00042 0.00014 1.96167 A16 1.83533 0.00009 0.00281 -0.00056 0.00226 1.83759 A17 1.93596 0.00003 -0.00082 0.00034 -0.00046 1.93549 A18 1.89944 0.00006 0.00017 0.00030 0.00047 1.89991 A19 1.99936 0.00016 0.00119 0.00024 0.00143 2.00079 A20 2.15966 -0.00028 -0.00135 -0.00041 -0.00176 2.15791 A21 2.12408 0.00012 0.00015 0.00017 0.00032 2.12440 A22 2.16660 -0.00013 -0.00118 -0.00007 -0.00125 2.16535 A23 2.15079 -0.00015 -0.00144 0.00002 -0.00143 2.14936 A24 1.96579 0.00028 0.00263 0.00005 0.00268 1.96847 D1 -3.14090 -0.00004 -0.00126 0.00003 -0.00123 3.14106 D2 -0.02039 -0.00001 -0.00043 0.00035 -0.00008 -0.02047 D3 0.00297 0.00002 0.00007 0.00015 0.00023 0.00320 D4 3.12349 0.00005 0.00089 0.00048 0.00137 3.12486 D5 2.50371 -0.00009 0.00125 -0.00181 -0.00056 2.50315 D6 -1.78933 0.00005 0.00419 -0.00196 0.00223 -1.78710 D7 0.34967 -0.00004 0.00215 -0.00178 0.00038 0.35005 D8 -0.65763 -0.00006 0.00203 -0.00151 0.00052 -0.65711 D9 1.33251 0.00008 0.00497 -0.00165 0.00332 1.33583 D10 -2.81167 -0.00001 0.00293 -0.00147 0.00146 -2.81020 D11 -2.91910 -0.00002 -0.00452 0.00076 -0.00376 -2.92286 D12 -0.91242 0.00002 -0.00210 -0.00023 -0.00233 -0.91475 D13 1.20841 0.00002 -0.00258 0.00031 -0.00227 1.20614 D14 1.20725 0.00001 -0.00383 0.00071 -0.00312 1.20413 D15 -3.06925 0.00004 -0.00142 -0.00027 -0.00169 -3.07094 D16 -0.94842 0.00004 -0.00189 0.00026 -0.00163 -0.95005 D17 -0.78854 -0.00005 -0.00647 0.00135 -0.00513 -0.79367 D18 1.21814 -0.00002 -0.00406 0.00036 -0.00369 1.21444 D19 -2.94422 -0.00002 -0.00453 0.00090 -0.00363 -2.94785 D20 -0.68381 0.00001 0.01675 0.00063 0.01738 -0.66644 D21 2.47148 0.00000 0.01742 0.00035 0.01777 2.48925 D22 -2.82233 0.00010 0.01883 0.00057 0.01940 -2.80293 D23 0.33297 0.00009 0.01950 0.00029 0.01979 0.35276 D24 1.44987 -0.00007 0.01577 0.00088 0.01666 1.46653 D25 -1.67802 -0.00007 0.01645 0.00060 0.01705 -1.66097 D26 -0.01815 0.00002 -0.00024 0.00078 0.00054 -0.01760 D27 3.12346 0.00002 -0.00012 0.00048 0.00036 3.12382 D28 3.13810 0.00002 0.00048 0.00048 0.00095 3.13905 D29 -0.00348 0.00002 0.00059 0.00018 0.00077 -0.00270 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.035051 0.001800 NO RMS Displacement 0.009161 0.001200 NO Predicted change in Energy=-2.680017D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002958 -0.999774 0.312091 2 1 0 -1.363152 -1.304954 1.127073 3 1 0 -2.819772 -1.685006 0.141064 4 6 0 -1.812495 0.099695 -0.413981 5 1 0 -2.496038 0.355830 -1.228570 6 6 0 -0.715082 1.105804 -0.222006 7 1 0 -0.382168 1.478396 -1.214484 8 1 0 -1.145406 1.990746 0.296628 9 6 0 0.511093 0.616310 0.562549 10 1 0 1.139743 1.488688 0.834497 11 1 0 0.192299 0.171711 1.530342 12 6 0 1.308595 -0.401397 -0.199495 13 1 0 0.709844 -1.108866 -0.778485 14 6 0 2.638309 -0.466457 -0.173746 15 1 0 3.266189 0.212858 0.382355 16 1 0 3.203490 -1.212074 -0.712631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080131 0.000000 3 H 1.079805 1.799554 0.000000 4 C 1.331273 2.133025 2.123167 0.000000 5 H 2.110551 3.096884 2.479055 1.093797 0.000000 6 C 2.525340 2.837564 3.514280 1.501141 2.178861 7 H 3.331474 3.767262 4.217409 2.141835 2.393491 8 H 3.111084 3.405686 4.042135 2.127451 2.612162 9 C 2.999152 2.742762 4.070426 2.572851 3.509814 10 H 4.042514 3.762250 5.121615 3.493381 4.331111 11 H 2.770499 2.182337 3.801323 2.793702 3.856507 12 C 3.403845 3.116798 4.336709 3.168327 4.013430 13 H 2.925842 2.822573 3.692655 2.820581 3.553251 14 C 4.697002 4.290327 5.601305 4.493095 5.305689 15 H 5.407340 4.928403 6.379579 5.141983 5.984880 16 H 5.310577 4.924161 6.101815 5.193268 5.933728 6 7 8 9 10 6 C 0.000000 7 H 1.111157 0.000000 8 H 1.112332 1.768756 0.000000 9 C 1.535786 2.167707 2.168820 0.000000 10 H 2.168681 2.552380 2.400682 1.109144 0.000000 11 H 2.183252 3.093785 2.573012 1.111720 1.765298 12 C 2.523377 2.724427 3.462746 1.500816 2.161035 13 H 2.691626 2.841919 3.769007 2.194107 3.087687 14 C 3.703994 3.740170 4.536034 2.497912 2.661738 15 H 4.124697 4.178755 4.757143 2.790304 2.520704 16 H 4.579136 4.510812 5.494502 3.495436 3.734538 11 12 13 14 15 11 H 0.000000 12 C 2.137032 0.000000 13 H 2.690429 1.092814 0.000000 14 C 3.048630 1.331554 2.120701 0.000000 15 H 3.281519 2.132612 3.103128 1.079329 0.000000 16 H 4.001633 2.123943 2.496649 1.079708 1.798154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.13D-03 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 -1.981857 -1.046274 0.292961 2 1 0 -1.336478 -1.362597 1.099255 3 1 0 -2.786379 -1.740922 0.102734 4 6 0 -1.811227 0.076223 -0.402147 5 1 0 -2.499462 0.342736 -1.209424 6 6 0 -0.731863 1.095990 -0.181979 7 1 0 -0.405928 1.501969 -1.163619 8 1 0 -1.177739 1.958324 0.361027 9 6 0 0.503068 0.606752 0.588884 10 1 0 1.116149 1.482277 0.885170 11 1 0 0.192526 0.129744 1.543844 12 6 0 1.318359 -0.374948 -0.201061 13 1 0 0.732144 -1.076565 -0.799667 14 6 0 2.649029 -0.416992 -0.176859 15 1 0 3.264864 0.257644 0.398089 16 1 0 3.227252 -1.137110 -0.736197 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3369417 1.9534051 1.7227705 Leave Link 202 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.798123225 ECS= 2.823750198 EG= 0.287082203 EHC= 0.000479914 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.909435540 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9083790775 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000063 -0.000331 -0.000653 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.316182590025278E-01 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.316182590025278E-01 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.55D-04 MaxDP=3.37D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314822498822025E-01 Delta-E= -0.000136009120 Rises=F Damp=F DIIS: error= 5.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314822498822025E-01 IErMin= 2 ErrMin= 5.51D-04 ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 2.94D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: -0.876D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.871D+00 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.49D-04 MaxDP=3.28D-03 DE=-1.36D-04 OVMax= 3.24D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314327561522987E-01 Delta-E= -0.000049493730 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314327561522987E-01 IErMin= 3 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 7.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D+00-0.117D+01 0.166D+01 Coeff: 0.508D+00-0.117D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=4.63D-04 DE=-4.95D-05 OVMax= 6.50D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314313741444323E-01 Delta-E= -0.000001382008 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314313741444323E-01 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D+00 0.535D+00-0.833D+00 0.153D+01 Coeff: -0.231D+00 0.535D+00-0.833D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.53D-06 MaxDP=8.25D-05 DE=-1.38D-06 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314313346295307E-01 Delta-E= -0.000000039515 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314313346295307E-01 IErMin= 5 ErrMin= 3.66D-06 ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 5.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00-0.237D+00 0.374D+00-0.855D+00 0.162D+01 Coeff: 0.103D+00-0.237D+00 0.374D+00-0.855D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=2.61D-05 DE=-3.95D-08 OVMax= 4.66D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314313314416381E-01 Delta-E= -0.000000003188 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314313314416381E-01 IErMin= 6 ErrMin= 7.05D-07 ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.967D-01-0.153D+00 0.361D+00-0.823D+00 0.156D+01 Coeff: -0.418D-01 0.967D-01-0.153D+00 0.361D+00-0.823D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=5.70D-06 DE=-3.19D-09 OVMax= 9.40D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314313312936463E-01 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314313312936463E-01 IErMin= 7 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-13 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.289D-01 0.458D-01-0.109D+00 0.258D+00-0.617D+00 Coeff-Com: 0.144D+01 Coeff: 0.125D-01-0.289D-01 0.458D-01-0.109D+00 0.258D+00-0.617D+00 Coeff: 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=8.29D-07 DE=-1.48D-10 OVMax= 1.05D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314313312885020E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.85D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314313312885020E-01 IErMin= 8 ErrMin= 1.85D-08 ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 8.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-02 0.779D-02-0.124D-01 0.295D-01-0.701D-01 0.174D+00 Coeff-Com: -0.519D+00 0.139D+01 Coeff: -0.336D-02 0.779D-02-0.124D-01 0.295D-01-0.701D-01 0.174D+00 Coeff: -0.519D+00 0.139D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.57D-07 DE=-5.14D-12 OVMax= 1.46D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314313312883883E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.93D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314313312883883E-01 IErMin= 9 ErrMin= 7.93D-09 ErrMax= 7.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-15 BMatP= 3.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.373D-02 0.592D-02-0.141D-01 0.335D-01-0.843D-01 Coeff-Com: 0.272D+00-0.952D+00 0.174D+01 Coeff: 0.161D-02-0.373D-02 0.592D-02-0.141D-01 0.335D-01-0.843D-01 Coeff: 0.272D+00-0.952D+00 0.174D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=7.61D-08 DE=-1.14D-13 OVMax= 6.23D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314313312884E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0006 KE=-5.057362070510D+01 PE=-2.062043561863D+02 EE= 1.179010291452D+02 Leave Link 502 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.37778973D-01 2.44236990D-01 2.29810224D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052700 -0.000003694 -0.000002060 2 1 -0.000006735 0.000026946 -0.000010900 3 1 -0.000028397 -0.000000528 -0.000024344 4 6 0.000093068 0.000001598 0.000087846 5 1 -0.000043345 0.000042646 -0.000028614 6 6 -0.000027348 -0.000162599 0.000035830 7 1 0.000045607 -0.000013829 -0.000053330 8 1 -0.000003558 0.000044473 0.000044967 9 6 0.000000608 -0.000081435 -0.000085676 10 1 0.000022733 0.000053625 -0.000008232 11 1 -0.000015063 0.000003912 -0.000008241 12 6 -0.000045646 0.000034346 0.000004695 13 1 0.000007656 0.000025461 0.000022496 14 6 0.000022919 0.000043320 0.000042612 15 1 -0.000045537 -0.000006626 0.000001500 16 1 -0.000029661 -0.000007617 -0.000018548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162599 RMS 0.000044121 Leave Link 716 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135026 RMS 0.000034460 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34460D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.95D-06 DEPred=-2.68D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.1466D+00 1.3804D-01 Trust test= 1.47D+00 RLast= 4.60D-02 DXMaxT set to 6.82D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00288 0.00544 0.01734 0.01782 Eigenvalues --- 0.03153 0.03193 0.03198 0.03316 0.03673 Eigenvalues --- 0.04060 0.04938 0.05315 0.08949 0.09771 Eigenvalues --- 0.12490 0.13049 0.13283 0.15995 0.16003 Eigenvalues --- 0.16007 0.16047 0.16196 0.21541 0.21793 Eigenvalues --- 0.21952 0.24353 0.28820 0.30567 0.32058 Eigenvalues --- 0.34871 0.35165 0.35351 0.36296 0.36549 Eigenvalues --- 0.36634 0.36770 0.36849 0.36929 0.39056 Eigenvalues --- 0.63764 0.81491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.09627555D-07. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -3.95D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1049278051D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 1.69D-07 Info= 0 Equed=N FErr= 3.88D-11 BErr= 7.54D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.92152 0.42173 -0.58054 0.22564 -0.08727 RFO-DIIS coefs: 0.09906 -0.00013 Iteration 1 RMS(Cart)= 0.00113541 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ITry= 1 IFail=0 DXMaxC= 3.34D-03 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04115 -0.00002 -0.00018 0.00008 -0.00010 2.04105 R2 2.04053 0.00003 0.00006 0.00003 0.00009 2.04063 R3 2.51574 -0.00004 -0.00002 -0.00003 -0.00006 2.51568 R4 2.06698 0.00006 0.00014 0.00008 0.00021 2.06719 R5 2.83675 -0.00010 -0.00042 0.00016 -0.00026 2.83648 R6 2.09978 0.00006 -0.00001 0.00021 0.00020 2.09998 R7 2.10200 0.00006 0.00011 0.00014 0.00024 2.10224 R8 2.90221 -0.00011 0.00008 -0.00008 -0.00000 2.90221 R9 2.09598 0.00005 0.00036 -0.00005 0.00031 2.09629 R10 2.10085 -0.00000 -0.00021 0.00018 -0.00003 2.10081 R11 2.83613 -0.00014 -0.00048 0.00024 -0.00024 2.83589 R12 2.06512 -0.00003 -0.00000 -0.00006 -0.00006 2.06506 R13 2.51627 -0.00005 0.00009 -0.00007 0.00003 2.51630 R14 2.03964 -0.00003 -0.00009 -0.00001 -0.00010 2.03954 R15 2.04035 -0.00000 -0.00014 0.00011 -0.00003 2.04033 A1 1.96956 0.00003 0.00118 -0.00067 0.00051 1.97008 A2 2.16532 -0.00001 -0.00039 0.00024 -0.00016 2.16516 A3 2.14830 -0.00002 -0.00079 0.00043 -0.00036 2.14794 A4 2.10617 0.00001 0.00051 -0.00036 0.00015 2.10632 A5 2.19984 0.00003 -0.00018 0.00027 0.00010 2.19993 A6 1.97702 -0.00003 -0.00033 0.00008 -0.00024 1.97678 A7 1.90662 -0.00001 0.00003 -0.00009 -0.00007 1.90655 A8 1.88602 0.00000 0.00000 0.00006 0.00006 1.88607 A9 2.02126 0.00005 -0.00031 0.00052 0.00021 2.02147 A10 1.83962 0.00002 0.00139 -0.00086 0.00052 1.84014 A11 1.90070 -0.00003 -0.00033 0.00007 -0.00026 1.90044 A12 1.90102 -0.00004 -0.00060 0.00017 -0.00042 1.90060 A13 1.90402 -0.00001 -0.00065 0.00032 -0.00033 1.90369 A14 1.92115 -0.00001 -0.00032 0.00013 -0.00019 1.92096 A15 1.96167 -0.00000 -0.00064 0.00051 -0.00013 1.96154 A16 1.83759 0.00001 0.00137 -0.00095 0.00042 1.83801 A17 1.93549 0.00000 -0.00001 -0.00002 -0.00003 1.93547 A18 1.89991 0.00001 0.00038 -0.00008 0.00030 1.90021 A19 2.00079 0.00001 0.00044 -0.00024 0.00020 2.00099 A20 2.15791 -0.00005 -0.00077 0.00037 -0.00040 2.15750 A21 2.12440 0.00004 0.00034 -0.00013 0.00021 2.12461 A22 2.16535 -0.00002 -0.00061 0.00030 -0.00031 2.16504 A23 2.14936 -0.00002 -0.00071 0.00039 -0.00032 2.14904 A24 1.96847 0.00005 0.00132 -0.00069 0.00063 1.96910 D1 3.14106 0.00001 -0.00038 0.00051 0.00013 3.14119 D2 -0.02047 0.00001 0.00012 0.00012 0.00024 -0.02023 D3 0.00320 0.00000 0.00007 0.00003 0.00010 0.00329 D4 3.12486 -0.00000 0.00057 -0.00036 0.00020 3.12506 D5 2.50315 -0.00002 -0.00197 -0.00080 -0.00277 2.50037 D6 -1.78710 0.00000 -0.00032 -0.00184 -0.00216 -1.78927 D7 0.35005 -0.00001 -0.00132 -0.00120 -0.00253 0.34752 D8 -0.65711 -0.00002 -0.00150 -0.00117 -0.00267 -0.65978 D9 1.33583 -0.00000 0.00015 -0.00221 -0.00206 1.33377 D10 -2.81020 -0.00002 -0.00085 -0.00157 -0.00242 -2.81263 D11 -2.92286 -0.00000 -0.00012 0.00073 0.00061 -2.92225 D12 -0.91475 -0.00000 0.00098 -0.00016 0.00082 -0.91392 D13 1.20614 0.00001 0.00080 0.00017 0.00098 1.20712 D14 1.20413 -0.00000 0.00034 0.00042 0.00076 1.20489 D15 -3.07094 -0.00000 0.00144 -0.00047 0.00097 -3.06997 D16 -0.95005 0.00000 0.00126 -0.00014 0.00112 -0.94893 D17 -0.79367 0.00000 -0.00081 0.00131 0.00050 -0.79317 D18 1.21444 0.00000 0.00029 0.00042 0.00071 1.21516 D19 -2.94785 0.00001 0.00011 0.00075 0.00087 -2.94698 D20 -0.66644 0.00000 -0.00101 0.00047 -0.00053 -0.66697 D21 2.48925 0.00000 -0.00124 0.00057 -0.00066 2.48859 D22 -2.80293 0.00002 0.00030 -0.00029 0.00001 -2.80292 D23 0.35276 0.00002 0.00007 -0.00019 -0.00012 0.35264 D24 1.46653 -0.00001 -0.00158 0.00091 -0.00066 1.46587 D25 -1.66097 -0.00001 -0.00181 0.00102 -0.00079 -1.66175 D26 -0.01760 0.00001 0.00035 0.00007 0.00042 -0.01718 D27 3.12382 0.00001 0.00046 -0.00007 0.00038 3.12421 D28 3.13905 0.00001 0.00010 0.00018 0.00028 3.13934 D29 -0.00270 0.00001 0.00021 0.00004 0.00025 -0.00246 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003337 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-2.530142D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002708 -1.000031 0.311758 2 1 0 -1.361763 -1.306125 1.125430 3 1 0 -2.820185 -1.684597 0.140928 4 6 0 -1.812920 0.100099 -0.413434 5 1 0 -2.497605 0.357539 -1.226804 6 6 0 -0.714867 1.105467 -0.222317 7 1 0 -0.381521 1.476787 -1.215245 8 1 0 -1.144446 1.991129 0.295980 9 6 0 0.511086 0.616016 0.562611 10 1 0 1.139768 1.488711 0.834135 11 1 0 0.191839 0.171767 1.530396 12 6 0 1.308519 -0.401750 -0.199178 13 1 0 0.709954 -1.109594 -0.777837 14 6 0 2.638283 -0.466080 -0.173466 15 1 0 3.265506 0.213720 0.382682 16 1 0 3.203553 -1.211546 -0.712438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080078 0.000000 3 H 1.079853 1.799856 0.000000 4 C 1.331243 2.132865 2.122979 0.000000 5 H 2.110708 3.096921 2.478924 1.093910 0.000000 6 C 2.525250 2.837370 3.514081 1.501003 2.178657 7 H 3.330857 3.766196 4.216709 2.141746 2.393880 8 H 3.111896 3.406919 4.042660 2.127467 2.611231 9 C 2.998949 2.742071 4.070381 2.572905 3.510134 10 H 4.042507 3.762129 5.121683 3.493284 4.330993 11 H 2.770240 2.182165 3.801184 2.793326 3.856135 12 C 3.403413 3.114946 4.336769 3.168776 4.014863 13 H 2.925364 2.820117 3.692781 2.821532 3.555627 14 C 4.696738 4.288727 5.601652 4.493480 5.307092 15 H 5.406690 4.926786 6.379473 5.141704 5.985364 16 H 5.310261 4.922278 6.102248 5.193729 5.935471 6 7 8 9 10 6 C 0.000000 7 H 1.111263 0.000000 8 H 1.112460 1.769295 0.000000 9 C 1.535785 2.167590 2.168598 0.000000 10 H 2.168556 2.552336 2.399931 1.109307 0.000000 11 H 2.183097 3.093601 2.572842 1.111703 1.765698 12 C 2.523159 2.723514 3.462382 1.500689 2.161031 13 H 2.691693 2.841128 3.769133 2.194101 3.087780 14 C 3.703480 3.738884 4.535118 2.497541 2.661206 15 H 4.123664 4.177262 4.755458 2.789452 2.519558 16 H 4.578513 4.509180 5.493554 3.495012 3.733964 11 12 13 14 15 11 H 0.000000 12 C 2.137130 0.000000 13 H 2.690404 1.092782 0.000000 14 C 3.048785 1.331567 2.120809 0.000000 15 H 3.281225 2.132407 3.103033 1.079276 0.000000 16 H 4.001785 2.123761 2.496540 1.079695 1.798475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.07D-04 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 -1.981603 -1.046462 0.292523 2 1 0 -1.335010 -1.363820 1.097365 3 1 0 -2.786836 -1.740401 0.102443 4 6 0 -1.811685 0.076790 -0.401480 5 1 0 -2.501144 0.344733 -1.207391 6 6 0 -0.731618 1.095774 -0.182081 7 1 0 -0.405300 1.500688 -1.164154 8 1 0 -1.176690 1.958758 0.360816 9 6 0 0.503141 0.606376 0.588955 10 1 0 1.116300 1.482154 0.884946 11 1 0 0.192207 0.129532 1.543849 12 6 0 1.318268 -0.375260 -0.200999 13 1 0 0.732172 -1.077122 -0.799375 14 6 0 2.648975 -0.416617 -0.176936 15 1 0 3.264213 0.258359 0.398154 16 1 0 3.227215 -1.136488 -0.736547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3393101 1.9535445 1.7228168 Leave Link 202 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.801682741 ECS= 2.823735585 EG= 0.287112028 EHC= 0.000479850 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.913010204 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9119537411 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000028 0.000009 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.314338418339162E-01 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314338418339162E-01 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.59D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.39D-05 MaxDP=4.64D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314317559974597E-01 Delta-E= -0.000002085836 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314317559974597E-01 IErMin= 2 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D+00 0.183D+01 Coeff: -0.833D+00 0.183D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=4.66D-04 DE=-2.09D-06 OVMax= 3.62D-04 Cycle 3 Pass 1 IDiag 3: E= 0.314310186367663E-01 Delta-E= -0.000000737361 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314310186367663E-01 IErMin= 3 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D+00-0.114D+01 0.166D+01 Coeff: 0.481D+00-0.114D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.71D-06 MaxDP=9.49D-05 DE=-7.37D-07 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314309918196614E-01 Delta-E= -0.000000026817 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314309918196614E-01 IErMin= 4 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D+00 0.611D+00-0.999D+00 0.164D+01 Coeff: -0.254D+00 0.611D+00-0.999D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.37D-05 DE=-2.68D-08 OVMax= 2.61D-05 Cycle 5 Pass 1 IDiag 3: E= 0.314309907132042E-01 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 2.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314309907132042E-01 IErMin= 5 ErrMin= 2.85D-07 ErrMax= 2.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-12 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-01-0.232D+00 0.388D+00-0.757D+00 0.150D+01 Coeff: 0.965D-01-0.232D+00 0.388D+00-0.757D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=2.66D-06 DE=-1.11D-09 OVMax= 4.30D-06 Cycle 6 Pass 1 IDiag 3: E= 0.314309906689516E-01 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314309906689516E-01 IErMin= 6 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 6.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.905D-01-0.151D+00 0.301D+00-0.728D+00 0.153D+01 Coeff: -0.376D-01 0.905D-01-0.151D+00 0.301D+00-0.728D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.82D-08 MaxDP=5.85D-07 DE=-4.43D-11 OVMax= 6.87D-07 Cycle 7 Pass 1 IDiag 3: E= 0.314309906663937E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314309906663937E-01 IErMin= 7 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 3.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-01-0.372D-01 0.621D-01-0.124D+00 0.306D+00-0.795D+00 Coeff-Com: 0.157D+01 Coeff: 0.154D-01-0.372D-01 0.621D-01-0.124D+00 0.306D+00-0.795D+00 Coeff: 0.157D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.65D-07 DE=-2.56D-12 OVMax= 1.42D-07 Cycle 8 Pass 1 IDiag 3: E= 0.314309906663652E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.40D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314309906663652E-01 IErMin= 8 ErrMin= 3.40D-09 ErrMax= 3.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-16 BMatP= 1.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.156D-01-0.261D-01 0.520D-01-0.129D+00 0.344D+00 Coeff-Com: -0.777D+00 0.153D+01 Coeff: -0.648D-02 0.156D-01-0.261D-01 0.520D-01-0.129D+00 0.344D+00 Coeff: -0.777D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=2.76D-08 DE=-2.84D-14 OVMax= 2.45D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314309906664E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0006 KE=-5.057377033379D+01 PE=-2.062113201396D+02 EE= 1.179045677230D+02 Leave Link 502 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.37794938D-01 2.44533745D-01 2.27325982D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001166 -0.000018547 -0.000033404 2 1 -0.000009896 -0.000006954 0.000008811 3 1 -0.000002836 -0.000008482 0.000009373 4 6 0.000038781 0.000031130 0.000013350 5 1 -0.000024849 0.000011579 0.000009270 6 6 0.000021699 -0.000056256 0.000048960 7 1 0.000005273 0.000001848 -0.000008710 8 1 0.000004326 0.000013522 -0.000022387 9 6 -0.000041991 0.000017167 -0.000062343 10 1 -0.000011688 -0.000019186 0.000007160 11 1 0.000016797 0.000008388 0.000003105 12 6 0.000007610 0.000014610 0.000010588 13 1 0.000007809 0.000021515 0.000014101 14 6 -0.000024693 -0.000002811 0.000010205 15 1 0.000002799 -0.000006803 -0.000005428 16 1 0.000009695 -0.000000721 -0.000002651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062343 RMS 0.000020946 Leave Link 716 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050033 RMS 0.000013921 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13921D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.41D-07 DEPred=-2.53D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.88D-03 DXMaxT set to 6.82D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00262 0.00373 0.01737 0.01780 Eigenvalues --- 0.03165 0.03192 0.03198 0.03325 0.03673 Eigenvalues --- 0.04239 0.05210 0.05315 0.09225 0.09958 Eigenvalues --- 0.12611 0.12998 0.13347 0.15995 0.15999 Eigenvalues --- 0.16010 0.16043 0.16203 0.21512 0.21929 Eigenvalues --- 0.22079 0.23551 0.28752 0.29879 0.32454 Eigenvalues --- 0.34784 0.35166 0.35350 0.36283 0.36570 Eigenvalues --- 0.36676 0.36771 0.36844 0.36931 0.41816 Eigenvalues --- 0.63750 0.81452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.28638140D-07. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -3.41D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1107035601D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.16D-08 Info= 0 Equed=N FErr= 6.40D-11 BErr= 5.19D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.50D-08 Info= 0 Equed=N FErr= 2.58D-11 BErr= 4.08D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.23D-08 Info= 0 Equed=N FErr= 1.14D-11 BErr= 1.03D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.11D-08 Info= 0 Equed=N FErr= 8.21D-12 BErr= 1.86D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.17D-07 Info= 0 Equed=N FErr= 6.77D-13 BErr= 7.81D-17 RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.57373 -1.66693 0.14201 -0.04880 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00178726 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 5.81D-03 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04105 0.00000 -0.00014 0.00010 -0.00004 2.04101 R2 2.04063 0.00001 0.00013 -0.00007 0.00005 2.04068 R3 2.51568 0.00002 -0.00006 0.00005 -0.00001 2.51568 R4 2.06719 0.00001 0.00029 -0.00016 0.00013 2.06732 R5 2.83648 -0.00001 -0.00037 0.00021 -0.00017 2.83632 R6 2.09998 0.00001 0.00025 -0.00012 0.00013 2.10011 R7 2.10224 -0.00000 0.00032 -0.00020 0.00012 2.10236 R8 2.90221 -0.00005 -0.00007 -0.00003 -0.00010 2.90211 R9 2.09629 -0.00002 0.00041 -0.00029 0.00012 2.09640 R10 2.10081 -0.00001 -0.00006 0.00005 -0.00001 2.10080 R11 2.83589 -0.00003 -0.00040 0.00025 -0.00015 2.83574 R12 2.06506 -0.00003 -0.00010 0.00002 -0.00008 2.06498 R13 2.51630 -0.00001 0.00004 -0.00003 0.00001 2.51630 R14 2.03954 -0.00001 -0.00014 0.00008 -0.00006 2.03948 R15 2.04033 0.00001 -0.00004 0.00004 0.00000 2.04033 A1 1.97008 -0.00002 0.00074 -0.00059 0.00015 1.97023 A2 2.16516 0.00001 -0.00023 0.00021 -0.00001 2.16515 A3 2.14794 0.00001 -0.00051 0.00037 -0.00014 2.14781 A4 2.10632 -0.00003 0.00022 -0.00026 -0.00004 2.10628 A5 2.19993 0.00004 0.00012 0.00009 0.00021 2.20015 A6 1.97678 -0.00002 -0.00034 0.00017 -0.00017 1.97661 A7 1.90655 -0.00001 -0.00007 -0.00003 -0.00009 1.90646 A8 1.88607 -0.00001 0.00008 -0.00007 0.00001 1.88608 A9 2.02147 0.00003 0.00027 0.00001 0.00028 2.02176 A10 1.84014 -0.00000 0.00076 -0.00067 0.00008 1.84023 A11 1.90044 -0.00001 -0.00037 0.00028 -0.00010 1.90034 A12 1.90060 -0.00001 -0.00061 0.00041 -0.00020 1.90040 A13 1.90369 0.00000 -0.00049 0.00037 -0.00012 1.90357 A14 1.92096 0.00000 -0.00027 0.00023 -0.00004 1.92091 A15 1.96154 0.00002 -0.00012 0.00022 0.00010 1.96164 A16 1.83801 -0.00001 0.00063 -0.00060 0.00002 1.83803 A17 1.93547 -0.00001 -0.00008 0.00006 -0.00003 1.93544 A18 1.90021 -0.00001 0.00039 -0.00033 0.00006 1.90027 A19 2.00099 -0.00002 0.00030 -0.00027 0.00003 2.00102 A20 2.15750 0.00002 -0.00060 0.00048 -0.00012 2.15738 A21 2.12461 -0.00000 0.00030 -0.00021 0.00009 2.12470 A22 2.16504 0.00001 -0.00044 0.00034 -0.00010 2.16494 A23 2.14904 0.00000 -0.00047 0.00034 -0.00013 2.14891 A24 1.96910 -0.00001 0.00091 -0.00067 0.00023 1.96934 D1 3.14119 0.00001 0.00026 -0.00014 0.00012 3.14131 D2 -0.02023 0.00001 0.00031 -0.00010 0.00021 -0.02002 D3 0.00329 -0.00000 0.00012 -0.00007 0.00005 0.00335 D4 3.12506 -0.00000 0.00017 -0.00003 0.00014 3.12521 D5 2.50037 -0.00000 -0.00361 0.00002 -0.00359 2.49678 D6 -1.78927 -0.00002 -0.00271 -0.00082 -0.00354 -1.79280 D7 0.34752 -0.00001 -0.00326 -0.00033 -0.00359 0.34393 D8 -0.65978 -0.00001 -0.00356 0.00006 -0.00350 -0.66328 D9 1.33377 -0.00002 -0.00266 -0.00079 -0.00345 1.33032 D10 -2.81263 -0.00001 -0.00321 -0.00030 -0.00351 -2.81613 D11 -2.92225 0.00000 0.00052 0.00029 0.00081 -2.92144 D12 -0.91392 -0.00000 0.00085 -0.00009 0.00075 -0.91317 D13 1.20712 -0.00000 0.00107 -0.00020 0.00087 1.20799 D14 1.20489 -0.00000 0.00072 0.00010 0.00081 1.20570 D15 -3.06997 -0.00001 0.00104 -0.00029 0.00075 -3.06922 D16 -0.94893 -0.00000 0.00126 -0.00040 0.00086 -0.94806 D17 -0.79317 0.00001 0.00034 0.00053 0.00087 -0.79230 D18 1.21516 0.00000 0.00067 0.00014 0.00081 1.21597 D19 -2.94698 0.00001 0.00089 0.00003 0.00092 -2.94606 D20 -0.66697 0.00000 0.00098 0.00014 0.00113 -0.66584 D21 2.48859 0.00000 0.00088 0.00037 0.00125 2.48984 D22 -2.80292 -0.00001 0.00177 -0.00054 0.00123 -2.80169 D23 0.35264 -0.00000 0.00166 -0.00031 0.00135 0.35399 D24 1.46587 0.00001 0.00083 0.00035 0.00118 1.46705 D25 -1.66175 0.00001 0.00072 0.00058 0.00130 -1.66045 D26 -0.01718 -0.00000 0.00051 -0.00044 0.00007 -0.01711 D27 3.12421 0.00000 0.00049 -0.00038 0.00011 3.12432 D28 3.13934 0.00000 0.00040 -0.00020 0.00020 3.13954 D29 -0.00246 0.00000 0.00038 -0.00014 0.00024 -0.00222 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005806 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-1.636085D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001875 -1.000732 0.311187 2 1 0 -1.358985 -1.308350 1.122719 3 1 0 -2.819999 -1.684753 0.141099 4 6 0 -1.813675 0.100631 -0.412536 5 1 0 -2.500449 0.359655 -1.223732 6 6 0 -0.714999 1.105445 -0.222783 7 1 0 -0.381817 1.475560 -1.216294 8 1 0 -1.143851 1.991903 0.294887 9 6 0 0.511063 0.616401 0.562122 10 1 0 1.139709 1.489365 0.833113 11 1 0 0.191960 0.172633 1.530168 12 6 0 1.308498 -0.401571 -0.199231 13 1 0 0.710047 -1.109036 -0.778393 14 6 0 2.638215 -0.466484 -0.172412 15 1 0 3.265152 0.212924 0.384478 16 1 0 3.203500 -1.212081 -0.711191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080056 0.000000 3 H 1.079881 1.799950 0.000000 4 C 1.331238 2.132834 2.122922 0.000000 5 H 2.110736 3.096936 2.478807 1.093979 0.000000 6 C 2.525303 2.837516 3.514064 1.500916 2.178517 7 H 3.330136 3.765101 4.216020 2.141652 2.394556 8 H 3.113252 3.409290 4.043628 2.127445 2.609750 9 C 2.998824 2.741535 4.070448 2.573011 3.510612 10 H 4.042591 3.762254 5.121836 3.493237 4.331006 11 H 2.770490 2.182832 3.801486 2.793181 3.855906 12 C 3.402659 3.112116 4.336689 3.169491 4.017107 13 H 2.924626 2.816886 3.692986 2.822467 3.558464 14 C 4.695713 4.285290 5.601301 4.494286 5.309769 15 H 5.405544 4.923608 6.378830 5.142211 5.987489 16 H 5.309035 4.918207 6.101832 5.194656 5.938694 6 7 8 9 10 6 C 0.000000 7 H 1.111332 0.000000 8 H 1.112522 1.769455 0.000000 9 C 1.535730 2.167522 2.168447 0.000000 10 H 2.168468 2.552509 2.399350 1.109368 0.000000 11 H 2.183014 3.093524 2.572947 1.111696 1.765756 12 C 2.523131 2.723087 3.462208 1.500609 2.160986 13 H 2.691354 2.839729 3.768911 2.194017 3.087596 14 C 3.703720 3.739227 4.534982 2.497390 2.661193 15 H 4.123950 4.178170 4.755219 2.789150 2.519540 16 H 4.578657 4.509218 5.493375 3.494838 3.733888 11 12 13 14 15 11 H 0.000000 12 C 2.137097 0.000000 13 H 2.690826 1.092740 0.000000 14 C 3.048182 1.331571 2.120829 0.000000 15 H 3.280051 2.132326 3.102968 1.079246 0.000000 16 H 4.001311 2.123691 2.496486 1.079696 1.798591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.90D-04 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 -1.980494 -1.047553 0.292036 2 1 0 -1.331690 -1.366471 1.094448 3 1 0 -2.786310 -1.741058 0.102689 4 6 0 -1.812537 0.077100 -0.400165 5 1 0 -2.504344 0.346655 -1.203615 6 6 0 -0.731960 1.095699 -0.182086 7 1 0 -0.406082 1.499774 -1.164729 8 1 0 -1.176341 1.959269 0.360570 9 6 0 0.503162 0.606687 0.588503 10 1 0 1.116201 1.482763 0.884093 11 1 0 0.192667 0.129976 1.543599 12 6 0 1.318278 -0.374790 -0.201507 13 1 0 0.732271 -1.076175 -0.800451 14 6 0 2.648962 -0.416543 -0.176674 15 1 0 3.263942 0.257944 0.399207 16 1 0 3.227212 -1.136282 -0.736448 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3393493 1.9538688 1.7226557 Leave Link 202 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.803191279 ECS= 2.823766460 EG= 0.287130332 EHC= 0.000479824 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.914567895 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9135114321 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000129 -0.000088 -0.000096 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.314381430243031E-01 DIIS: error= 1.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314381430243031E-01 IErMin= 1 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.11D-05 MaxDP=7.94D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314327866121289E-01 Delta-E= -0.000005356412 Rises=F Damp=F DIIS: error= 9.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314327866121289E-01 IErMin= 2 ErrMin= 9.68D-05 ErrMax= 9.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D+00 0.191D+01 Coeff: -0.907D+00 0.191D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=8.34D-04 DE=-5.36D-06 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 3: E= 0.314307474124575E-01 Delta-E= -0.000002039200 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314307474124575E-01 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D+00-0.117D+01 0.165D+01 Coeff: 0.519D+00-0.117D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.40D-04 DE=-2.04D-06 OVMax= 1.50D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314306903217698E-01 Delta-E= -0.000000057091 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314306903217698E-01 IErMin= 4 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 7.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D+00 0.518D+00-0.812D+00 0.152D+01 Coeff: -0.228D+00 0.518D+00-0.812D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.65D-05 DE=-5.71D-08 OVMax= 3.03D-05 Cycle 5 Pass 1 IDiag 3: E= 0.314306883702216E-01 Delta-E= -0.000000001952 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314306883702216E-01 IErMin= 5 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.974D-01-0.221D+00 0.350D+00-0.834D+00 0.161D+01 Coeff: 0.974D-01-0.221D+00 0.350D+00-0.834D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=5.41D-06 DE=-1.95D-09 OVMax= 8.57D-06 Cycle 6 Pass 1 IDiag 3: E= 0.314306882202402E-01 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314306882202402E-01 IErMin= 6 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-13 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.882D-01-0.139D+00 0.340D+00-0.775D+00 0.153D+01 Coeff: -0.389D-01 0.882D-01-0.139D+00 0.340D+00-0.775D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.03D-06 DE=-1.50D-10 OVMax= 1.20D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314306882145559E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314306882145559E-01 IErMin= 7 ErrMin= 3.03D-08 ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-14 BMatP= 7.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.315D-01 0.498D-01-0.121D+00 0.286D+00-0.694D+00 Coeff-Com: 0.150D+01 Coeff: 0.139D-01-0.315D-01 0.498D-01-0.121D+00 0.286D+00-0.694D+00 Coeff: 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=1.96D-07 DE=-5.68D-12 OVMax= 2.14D-07 Cycle 8 Pass 1 IDiag 3: E= 0.314306882143853E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.76D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314306882143853E-01 IErMin= 8 ErrMin= 3.76D-09 ErrMax= 3.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-16 BMatP= 3.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.909D-02-0.143D-01 0.348D-01-0.819D-01 0.202D+00 Coeff-Com: -0.518D+00 0.137D+01 Coeff: -0.401D-02 0.909D-02-0.143D-01 0.348D-01-0.819D-01 0.202D+00 Coeff: -0.518D+00 0.137D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.90D-09 MaxDP=2.08D-08 DE=-1.71D-13 OVMax= 1.80D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314306882144E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0006 KE=-5.057390456118D+01 PE=-2.062142252093D+02 EE= 1.179060490266D+02 Leave Link 502 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.37930296D-01 2.44921211D-01 2.26324395D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015023 -0.000015870 -0.000045330 2 1 -0.000008502 -0.000018841 0.000014264 3 1 0.000009937 -0.000007069 0.000020727 4 6 -0.000000934 0.000021365 -0.000015619 5 1 -0.000011412 -0.000000602 0.000025742 6 6 0.000035533 0.000012740 0.000036904 7 1 -0.000012384 0.000001780 0.000010382 8 1 0.000005530 -0.000001245 -0.000045624 9 6 -0.000046096 0.000058668 -0.000020229 10 1 -0.000019963 -0.000040869 0.000008591 11 1 0.000020147 0.000007078 0.000012072 12 6 0.000031162 -0.000004168 0.000012453 13 1 0.000003811 0.000008069 -0.000005117 14 6 -0.000038091 -0.000020685 -0.000009598 15 1 0.000023383 -0.000003459 -0.000005618 16 1 0.000022901 0.000003108 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058668 RMS 0.000022127 Leave Link 716 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041374 RMS 0.000015782 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15782D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -3.02D-07 DEPred=-1.64D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 9.54D-03 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00053 0.00310 0.01745 0.01788 Eigenvalues --- 0.03188 0.03197 0.03219 0.03345 0.03673 Eigenvalues --- 0.04210 0.04993 0.05317 0.09289 0.10238 Eigenvalues --- 0.12619 0.13157 0.13520 0.15997 0.16011 Eigenvalues --- 0.16021 0.16044 0.16504 0.21503 0.21909 Eigenvalues --- 0.22127 0.24673 0.28877 0.30602 0.33577 Eigenvalues --- 0.34837 0.35169 0.35441 0.36318 0.36623 Eigenvalues --- 0.36766 0.36843 0.36917 0.37371 0.59068 Eigenvalues --- 0.63781 0.86795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.65867376D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -3.02D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6592000814D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 2.90D-09 Info= 0 Equed=N FErr= 4.69D-10 BErr= 6.00D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.55D-09 Info= 0 Equed=N FErr= 3.87D-10 BErr= 9.83D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.24D-09 Info= 0 Equed=N FErr= 3.22D-10 BErr= 6.07D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.49D-09 Info= 0 Equed=N FErr= 2.15D-10 BErr= 9.13D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.03D-08 Info= 0 Equed=N FErr= 1.22D-10 BErr= 6.88D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.41D-08 Info= 0 Equed=N FErr= 5.02D-11 BErr= 1.02D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 5.80D-08 Info= 0 Equed=N FErr= 2.38D-11 BErr= 5.55D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 2.26D-05 Info= 0 Equed=N FErr= 7.48D-14 BErr= 7.45D-17 Old DIIS coefficients: 6.71022 -5.71022 0.00000 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01017335 RMS(Int)= 0.00006504 Iteration 2 RMS(Cart)= 0.00009694 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 3.33D-02 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04101 0.00001 -0.00008 -0.00007 -0.00016 2.04085 R2 2.04068 -0.00001 0.00011 0.00008 0.00018 2.04086 R3 2.51568 0.00003 -0.00002 -0.00004 -0.00006 2.51562 R4 2.06732 -0.00001 0.00026 0.00027 0.00053 2.06785 R5 2.83632 0.00003 -0.00033 -0.00028 -0.00061 2.83571 R6 2.10011 -0.00001 0.00026 0.00028 0.00054 2.10066 R7 2.10236 -0.00002 0.00023 0.00021 0.00044 2.10280 R8 2.90211 -0.00001 -0.00021 -0.00013 -0.00034 2.90177 R9 2.09640 -0.00004 0.00023 0.00019 0.00042 2.09683 R10 2.10080 0.00000 -0.00003 0.00003 0.00001 2.10081 R11 2.83574 0.00004 -0.00030 -0.00008 -0.00038 2.83536 R12 2.06498 -0.00000 -0.00016 -0.00011 -0.00027 2.06471 R13 2.51630 0.00001 0.00001 0.00003 0.00004 2.51634 R14 2.03948 0.00001 -0.00011 -0.00009 -0.00021 2.03927 R15 2.04033 0.00001 0.00001 0.00001 0.00002 2.04035 A1 1.97023 -0.00003 0.00030 0.00017 0.00047 1.97070 A2 2.16515 0.00001 -0.00003 0.00008 0.00005 2.16520 A3 2.14781 0.00002 -0.00027 -0.00025 -0.00052 2.14728 A4 2.10628 -0.00003 -0.00009 -0.00024 -0.00032 2.10595 A5 2.20015 0.00003 0.00043 0.00069 0.00112 2.20126 A6 1.97661 -0.00001 -0.00034 -0.00045 -0.00078 1.97583 A7 1.90646 -0.00001 -0.00019 -0.00042 -0.00061 1.90585 A8 1.88608 -0.00001 0.00002 0.00001 0.00003 1.88611 A9 2.02176 0.00001 0.00056 0.00073 0.00129 2.02304 A10 1.84023 -0.00001 0.00017 -0.00001 0.00016 1.84038 A11 1.90034 0.00001 -0.00019 -0.00005 -0.00024 1.90010 A12 1.90040 0.00001 -0.00040 -0.00032 -0.00071 1.89968 A13 1.90357 0.00001 -0.00023 -0.00016 -0.00039 1.90318 A14 1.92091 0.00001 -0.00008 -0.00005 -0.00013 1.92078 A15 1.96164 0.00002 0.00020 0.00031 0.00051 1.96214 A16 1.83803 -0.00001 0.00004 -0.00013 -0.00009 1.83794 A17 1.93544 -0.00001 -0.00006 -0.00015 -0.00021 1.93523 A18 1.90027 -0.00001 0.00011 0.00016 0.00027 1.90054 A19 2.00102 -0.00002 0.00006 0.00013 0.00019 2.00120 A20 2.15738 0.00004 -0.00024 -0.00019 -0.00043 2.15695 A21 2.12470 -0.00002 0.00018 0.00006 0.00024 2.12494 A22 2.16494 0.00002 -0.00021 -0.00015 -0.00035 2.16458 A23 2.14891 0.00002 -0.00026 -0.00021 -0.00047 2.14844 A24 1.96934 -0.00003 0.00047 0.00036 0.00083 1.97016 D1 3.14131 0.00000 0.00024 0.00018 0.00042 -3.14146 D2 -0.02002 0.00000 0.00042 0.00062 0.00105 -0.01897 D3 0.00335 -0.00000 0.00010 0.00002 0.00012 0.00347 D4 3.12521 -0.00000 0.00029 0.00046 0.00075 3.12595 D5 2.49678 0.00000 -0.00718 -0.01345 -0.02064 2.47615 D6 -1.79280 -0.00002 -0.00707 -0.01368 -0.02075 -1.81355 D7 0.34393 -0.00001 -0.00719 -0.01358 -0.02077 0.32316 D8 -0.66328 -0.00000 -0.00701 -0.01304 -0.02005 -0.68333 D9 1.33032 -0.00003 -0.00690 -0.01327 -0.02016 1.31016 D10 -2.81613 -0.00001 -0.00701 -0.01317 -0.02018 -2.83631 D11 -2.92144 0.00000 0.00163 0.00293 0.00456 -2.91687 D12 -0.91317 -0.00000 0.00151 0.00266 0.00416 -0.90901 D13 1.20799 -0.00000 0.00173 0.00303 0.00477 1.21275 D14 1.20570 0.00000 0.00163 0.00300 0.00463 1.21033 D15 -3.06922 -0.00001 0.00150 0.00273 0.00423 -3.06499 D16 -0.94806 -0.00000 0.00173 0.00311 0.00483 -0.94323 D17 -0.79230 0.00001 0.00174 0.00321 0.00495 -0.78735 D18 1.21597 0.00000 0.00162 0.00293 0.00455 1.22052 D19 -2.94606 0.00000 0.00184 0.00331 0.00516 -2.94091 D20 -0.66584 0.00000 0.00226 0.00393 0.00619 -0.65966 D21 2.48984 0.00000 0.00250 0.00380 0.00630 2.49614 D22 -2.80169 -0.00001 0.00246 0.00403 0.00648 -2.79520 D23 0.35399 -0.00001 0.00270 0.00390 0.00660 0.36059 D24 1.46705 0.00002 0.00237 0.00418 0.00655 1.47360 D25 -1.66045 0.00002 0.00261 0.00405 0.00666 -1.65379 D26 -0.01711 -0.00000 0.00015 0.00028 0.00042 -0.01669 D27 3.12432 -0.00000 0.00022 0.00038 0.00059 3.12491 D28 3.13954 -0.00000 0.00040 0.00014 0.00054 3.14008 D29 -0.00222 -0.00000 0.00048 0.00024 0.00071 -0.00150 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.033336 0.001800 NO RMS Displacement 0.010165 0.001200 NO Predicted change in Energy=-8.294367D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996893 -1.004699 0.307625 2 1 0 -1.342915 -1.321074 1.106724 3 1 0 -2.818449 -1.685860 0.142042 4 6 0 -1.817910 0.103738 -0.407531 5 1 0 -2.516481 0.371515 -1.206091 6 6 0 -0.715779 1.105694 -0.225419 7 1 0 -0.383607 1.468893 -1.222138 8 1 0 -1.140790 1.996675 0.288139 9 6 0 0.510750 0.618788 0.559734 10 1 0 1.139368 1.492922 0.827919 11 1 0 0.192280 0.177839 1.529279 12 6 0 1.308254 -0.400743 -0.199061 13 1 0 0.710383 -1.106191 -0.781008 14 6 0 2.637703 -0.468953 -0.166634 15 1 0 3.263544 0.208416 0.393753 16 1 0 3.203035 -1.215451 -0.704131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079972 0.000000 3 H 1.079978 1.800244 0.000000 4 C 1.331208 2.132763 2.122679 0.000000 5 H 2.110751 3.096971 2.478193 1.094259 0.000000 6 C 2.525697 2.838504 3.514117 1.500591 2.177903 7 H 3.325887 3.758695 4.212115 2.141135 2.398676 8 H 3.121143 3.423214 4.049314 2.127360 2.601229 9 C 2.997922 2.738308 4.070556 2.573623 3.513318 10 H 4.042888 3.762716 5.122440 3.493088 4.331279 11 H 2.771879 2.186805 3.802932 2.792417 3.854497 12 C 3.397866 3.095284 4.335615 3.173463 4.029776 13 H 2.919720 2.797452 3.693331 2.827664 3.574488 14 C 4.689501 4.265310 5.598726 4.498721 5.324703 15 H 5.399190 4.905826 6.375129 5.145308 5.999566 16 H 5.301633 4.894488 6.098816 5.199819 5.956785 6 7 8 9 10 6 C 0.000000 7 H 1.111620 0.000000 8 H 1.112755 1.769976 0.000000 9 C 1.535551 2.167399 2.167930 0.000000 10 H 2.168187 2.553970 2.396716 1.109592 0.000000 11 H 2.182763 3.093342 2.574038 1.111700 1.765878 12 C 2.523244 2.721144 3.461618 1.500409 2.160829 13 H 2.689805 2.832396 3.767983 2.193853 3.086756 14 C 3.705241 3.741343 4.534661 2.496942 2.661409 15 H 4.125953 4.183493 4.754701 2.788159 2.520036 16 H 4.579736 4.509771 5.492829 3.494307 3.733790 11 12 13 14 15 11 H 0.000000 12 C 2.137128 0.000000 13 H 2.693435 1.092597 0.000000 14 C 3.045415 1.331592 2.120870 0.000000 15 H 3.274602 2.132055 3.102721 1.079138 0.000000 16 H 3.999252 2.123449 2.496229 1.079705 1.799001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.19D-03 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 -1.973799 -1.053879 0.289241 2 1 0 -1.312343 -1.381430 1.077610 3 1 0 -2.782600 -1.745319 0.104569 4 6 0 -1.817321 0.078596 -0.392764 5 1 0 -2.522438 0.356716 -1.181980 6 6 0 -0.734055 1.095480 -0.182392 7 1 0 -0.410823 1.494496 -1.168297 8 1 0 -1.174886 1.962498 0.358136 9 6 0 0.503059 0.608821 0.586131 10 1 0 1.115496 1.486381 0.879395 11 1 0 0.194950 0.133175 1.542534 12 6 0 1.318268 -0.372262 -0.203892 13 1 0 0.732744 -1.071300 -0.805786 14 6 0 2.648834 -0.416083 -0.175406 15 1 0 3.262813 0.256069 0.404059 16 1 0 3.227169 -1.135323 -0.735750 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3370974 1.9558960 1.7217821 Leave Link 202 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.809531600 ECS= 2.823765499 EG= 0.287187032 EHC= 0.000479688 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.920963818 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9199073554 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000623 -0.000497 -0.000592 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.316701510857342E-01 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.316701510857342E-01 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.04D-04 MaxDP=4.56D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314972690026138E-01 Delta-E= -0.000172882083 Rises=F Damp=F DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314972690026138E-01 IErMin= 2 ErrMin= 5.55D-04 ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: -0.908D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.903D+00 0.190D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.10D-04 MaxDP=4.78D-03 DE=-1.73D-04 OVMax= 3.68D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314314933061155E-01 Delta-E= -0.000065775696 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314314933061155E-01 IErMin= 3 ErrMin= 7.67D-05 ErrMax= 7.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D+00-0.116D+01 0.165D+01 Coeff: 0.514D+00-0.116D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=8.17D-04 DE=-6.58D-05 OVMax= 8.72D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314296257590456E-01 Delta-E= -0.000001867547 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314296257590456E-01 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-09 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D+00 0.514D+00-0.812D+00 0.152D+01 Coeff: -0.226D+00 0.514D+00-0.812D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=9.58D-05 DE=-1.87D-06 OVMax= 1.77D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314295611809996E-01 Delta-E= -0.000000064578 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314295611809996E-01 IErMin= 5 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 8.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-01-0.219D+00 0.350D+00-0.832D+00 0.160D+01 Coeff: 0.960D-01-0.219D+00 0.350D+00-0.832D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=3.04D-05 DE=-6.46D-08 OVMax= 4.93D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314295562318989E-01 Delta-E= -0.000000004949 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314295562318989E-01 IErMin= 6 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 6.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.713D-01-0.114D+00 0.283D+00-0.679D+00 0.147D+01 Coeff: -0.313D-01 0.713D-01-0.114D+00 0.283D+00-0.679D+00 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=5.84D-06 DE=-4.95D-09 OVMax= 7.13D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314295560397113E-01 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314295560397113E-01 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.232D-01 0.372D-01-0.937D-01 0.240D+00-0.679D+00 Coeff-Com: 0.151D+01 Coeff: 0.102D-01-0.232D-01 0.372D-01-0.937D-01 0.240D+00-0.679D+00 Coeff: 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.21D-06 DE=-1.92D-10 OVMax= 1.39D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314295560313553E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314295560313553E-01 IErMin= 8 ErrMin= 2.17D-08 ErrMax= 2.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-14 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.569D-02-0.913D-02 0.231D-01-0.597D-01 0.177D+00 Coeff-Com: -0.482D+00 0.135D+01 Coeff: -0.250D-02 0.569D-02-0.913D-02 0.231D-01-0.597D-01 0.177D+00 Coeff: -0.482D+00 0.135D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.19D-07 DE=-8.36D-12 OVMax= 1.01D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314295560309574E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.48D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314295560309574E-01 IErMin= 9 ErrMin= 4.48D-09 ErrMax= 4.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 2.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.790D-03-0.180D-02 0.289D-02-0.734D-02 0.191D-01-0.575D-01 Coeff-Com: 0.166D+00-0.596D+00 0.147D+01 Coeff: 0.790D-03-0.180D-02 0.289D-02-0.734D-02 0.191D-01-0.575D-01 Coeff: 0.166D+00-0.596D+00 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.34D-09 MaxDP=3.88D-08 DE=-3.98D-13 OVMax= 3.35D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314295560310E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0006 KE=-5.057438742122D+01 PE=-2.062264659479D+02 EE= 1.179123755697D+02 Leave Link 502 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.38598789D-01 2.46863940D-01 2.19660711D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069975 -0.000012430 -0.000075810 2 1 -0.000001986 -0.000061064 0.000035128 3 1 0.000053000 -0.000004953 0.000059166 4 6 -0.000143826 -0.000002488 -0.000123322 5 1 0.000044024 -0.000040242 0.000082310 6 6 0.000098035 0.000249268 -0.000005939 7 1 -0.000070491 -0.000004510 0.000085222 8 1 0.000017562 -0.000065015 -0.000121385 9 6 -0.000048210 0.000175159 0.000115095 10 1 -0.000050668 -0.000118390 0.000004440 11 1 0.000031322 0.000002681 0.000024003 12 6 0.000091860 -0.000024759 0.000021311 13 1 -0.000012123 -0.000037414 -0.000061257 14 6 -0.000101555 -0.000079090 -0.000075583 15 1 0.000095064 0.000007326 -0.000003630 16 1 0.000067966 0.000015921 0.000040250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249268 RMS 0.000077559 Leave Link 716 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195157 RMS 0.000055614 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55614D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.13D-06 DEPred=-8.29D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 1.1466D+00 1.6325D-01 Trust test= 1.37D+00 RLast= 5.44D-02 DXMaxT set to 6.82D-01 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00051 0.00309 0.01749 0.01789 Eigenvalues --- 0.03187 0.03196 0.03238 0.03359 0.03667 Eigenvalues --- 0.04126 0.04802 0.05320 0.09224 0.10191 Eigenvalues --- 0.12583 0.13172 0.13496 0.15997 0.16013 Eigenvalues --- 0.16028 0.16044 0.16506 0.21499 0.21820 Eigenvalues --- 0.21918 0.25445 0.29021 0.31214 0.33630 Eigenvalues --- 0.34878 0.35172 0.35486 0.36325 0.36627 Eigenvalues --- 0.36765 0.36843 0.36932 0.37785 0.63467 Eigenvalues --- 0.66284 0.94375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.18394344D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.13D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6434083388D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.75D-10 Info= 0 Equed=N FErr= 4.03D-09 BErr= 6.74D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.08D-09 Info= 0 Equed=N FErr= 3.66D-09 BErr= 9.97D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.25D-09 Info= 0 Equed=N FErr= 3.22D-09 BErr= 8.29D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.48D-09 Info= 0 Equed=N FErr= 3.26D-09 BErr= 8.76D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.31D-09 Info= 0 Equed=N FErr= 8.93D-10 BErr= 5.55D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.67D-09 Info= 0 Equed=N FErr= 7.39D-10 BErr= 1.11D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.87D-08 Info= 0 Equed=N FErr= 1.48D-10 BErr= 1.60D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.50D-07 Info= 0 Equed=N FErr= 1.70D-11 BErr= 0.00D+00 Old DIIS coefficients: 2.46591 -3.53406 2.06815 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63159 -2.00000 1.36841 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01071174 RMS(Int)= 0.00007243 Iteration 2 RMS(Cart)= 0.00010762 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 3.58D-02 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04085 0.00004 -0.00004 0.00001 -0.00004 2.04081 R2 2.04086 -0.00005 0.00004 0.00003 0.00007 2.04093 R3 2.51562 0.00008 -0.00002 -0.00001 -0.00003 2.51559 R4 2.06785 -0.00010 0.00016 0.00013 0.00029 2.06814 R5 2.83571 0.00017 -0.00016 -0.00010 -0.00026 2.83545 R6 2.10066 -0.00010 0.00017 0.00016 0.00033 2.10099 R7 2.10280 -0.00011 0.00012 0.00004 0.00016 2.10296 R8 2.90177 0.00011 -0.00007 -0.00026 -0.00033 2.90144 R9 2.09683 -0.00012 0.00011 -0.00001 0.00010 2.09693 R10 2.10081 0.00001 0.00002 0.00004 0.00006 2.10087 R11 2.83536 0.00020 -0.00003 -0.00010 -0.00013 2.83523 R12 2.06471 0.00006 -0.00006 -0.00005 -0.00011 2.06460 R13 2.51634 0.00006 0.00002 -0.00004 -0.00002 2.51633 R14 2.03927 0.00006 -0.00005 -0.00002 -0.00007 2.03921 R15 2.04035 0.00000 0.00001 0.00003 0.00003 2.04038 A1 1.97070 -0.00008 0.00009 -0.00022 -0.00013 1.97057 A2 2.16520 0.00003 0.00005 0.00022 0.00027 2.16547 A3 2.14728 0.00005 -0.00015 -0.00000 -0.00015 2.14714 A4 2.10595 -0.00003 -0.00015 -0.00029 -0.00044 2.10552 A5 2.20126 0.00001 0.00041 0.00068 0.00109 2.20236 A6 1.97583 0.00002 -0.00026 -0.00038 -0.00065 1.97518 A7 1.90585 -0.00000 -0.00026 -0.00043 -0.00069 1.90516 A8 1.88611 0.00000 0.00000 0.00003 0.00003 1.88614 A9 2.02304 -0.00006 0.00043 0.00065 0.00108 2.02412 A10 1.84038 -0.00004 -0.00002 -0.00030 -0.00032 1.84007 A11 1.90010 0.00005 -0.00002 0.00009 0.00007 1.90017 A12 1.89968 0.00006 -0.00018 -0.00012 -0.00030 1.89939 A13 1.90318 0.00003 -0.00009 0.00007 -0.00002 1.90317 A14 1.92078 0.00002 -0.00003 0.00004 0.00002 1.92080 A15 1.96214 -0.00000 0.00018 0.00029 0.00048 1.96262 A16 1.83794 -0.00002 -0.00009 -0.00033 -0.00041 1.83753 A17 1.93523 -0.00001 -0.00009 -0.00017 -0.00027 1.93496 A18 1.90054 -0.00001 0.00009 0.00005 0.00015 1.90069 A19 2.00120 -0.00002 0.00008 0.00002 0.00010 2.00130 A20 2.15695 0.00009 -0.00011 0.00001 -0.00010 2.15685 A21 2.12494 -0.00007 0.00003 -0.00004 -0.00001 2.12494 A22 2.16458 0.00005 -0.00008 0.00007 -0.00002 2.16457 A23 2.14844 0.00006 -0.00012 0.00005 -0.00007 2.14837 A24 1.97016 -0.00010 0.00020 -0.00011 0.00009 1.97025 D1 -3.14146 -0.00001 0.00010 0.00015 0.00025 -3.14120 D2 -0.01897 -0.00001 0.00037 0.00058 0.00095 -0.01803 D3 0.00347 -0.00001 0.00001 -0.00007 -0.00007 0.00340 D4 3.12595 -0.00000 0.00027 0.00035 0.00063 3.12658 D5 2.47615 0.00001 -0.00812 -0.01361 -0.02173 2.45442 D6 -1.81355 -0.00004 -0.00827 -0.01417 -0.02244 -1.83599 D7 0.32316 -0.00001 -0.00820 -0.01386 -0.02206 0.30111 D8 -0.68333 0.00001 -0.00787 -0.01321 -0.02108 -0.70440 D9 1.31016 -0.00004 -0.00802 -0.01377 -0.02179 1.28837 D10 -2.83631 -0.00001 -0.00795 -0.01346 -0.02141 -2.85772 D11 -2.91687 -0.00000 0.00177 0.00331 0.00508 -2.91179 D12 -0.90901 -0.00000 0.00160 0.00298 0.00458 -0.90443 D13 1.21275 -0.00001 0.00183 0.00328 0.00511 1.21786 D14 1.21033 0.00001 0.00181 0.00334 0.00515 1.21547 D15 -3.06499 0.00001 0.00164 0.00301 0.00465 -3.06034 D16 -0.94323 0.00000 0.00187 0.00331 0.00518 -0.93806 D17 -0.78735 -0.00000 0.00194 0.00371 0.00565 -0.78170 D18 1.22052 -0.00000 0.00177 0.00338 0.00515 1.22567 D19 -2.94091 -0.00001 0.00200 0.00368 0.00567 -2.93523 D20 -0.65966 0.00001 0.00236 0.00377 0.00614 -0.65352 D21 2.49614 0.00001 0.00227 0.00399 0.00625 2.50239 D22 -2.79520 -0.00002 0.00242 0.00360 0.00601 -2.78919 D23 0.36059 -0.00002 0.00232 0.00381 0.00613 0.36672 D24 1.47360 0.00002 0.00252 0.00406 0.00658 1.48018 D25 -1.65379 0.00002 0.00242 0.00427 0.00670 -1.64709 D26 -0.01669 -0.00001 0.00017 -0.00002 0.00015 -0.01654 D27 3.12491 -0.00001 0.00023 -0.00015 0.00007 3.12498 D28 3.14008 -0.00001 0.00007 0.00021 0.00028 3.14036 D29 -0.00150 -0.00002 0.00012 0.00007 0.00020 -0.00131 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.035785 0.001800 NO RMS Displacement 0.010702 0.001200 NO Predicted change in Energy=-5.707914D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991613 -1.008807 0.303609 2 1 0 -1.326137 -1.334511 1.089330 3 1 0 -2.816532 -1.687219 0.143295 4 6 0 -1.822310 0.107032 -0.402302 5 1 0 -2.533081 0.383705 -1.187155 6 6 0 -0.716589 1.106248 -0.228206 7 1 0 -0.385666 1.462150 -1.228160 8 1 0 -1.137775 2.001993 0.280377 9 6 0 0.510260 0.621490 0.557434 10 1 0 1.138905 1.496418 0.823175 11 1 0 0.192385 0.183315 1.528469 12 6 0 1.307979 -0.399747 -0.198701 13 1 0 0.710649 -1.103228 -0.783470 14 6 0 2.637080 -0.471610 -0.160771 15 1 0 3.262380 0.203595 0.402751 16 1 0 3.202557 -1.219313 -0.696472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079953 0.000000 3 H 1.080016 1.800183 0.000000 4 C 1.331191 2.132884 2.122613 0.000000 5 H 2.110605 3.096992 2.477734 1.094412 0.000000 6 C 2.526256 2.839850 3.514431 1.500453 2.177451 7 H 3.321297 3.751874 4.208150 2.140639 2.403355 8 H 3.129616 3.438334 4.055527 2.127326 2.592177 9 C 2.996943 2.735179 4.070527 2.574227 3.515972 10 H 4.043049 3.763167 5.122817 3.492990 4.331632 11 H 2.773316 2.191472 3.804101 2.791538 3.852652 12 C 3.392724 3.077560 4.334298 3.177575 4.042843 13 H 2.914254 2.776576 3.693365 2.833002 3.591061 14 C 4.682844 4.244342 5.595716 4.503256 5.339999 15 H 5.392976 4.887909 6.371473 5.148933 6.012288 16 H 5.293758 4.869439 6.095374 5.205287 5.975616 6 7 8 9 10 6 C 0.000000 7 H 1.111794 0.000000 8 H 1.112840 1.769966 0.000000 9 C 1.535376 2.167428 2.167618 0.000000 10 H 2.168062 2.556065 2.394474 1.109645 0.000000 11 H 2.182646 3.093310 2.575780 1.111733 1.765666 12 C 2.523443 2.719353 3.461153 1.500340 2.160616 13 H 2.688328 2.825035 3.767073 2.193817 3.085915 14 C 3.706923 3.743760 4.534627 2.496807 2.661919 15 H 4.128570 4.189520 4.755058 2.787961 2.521368 16 H 4.581180 4.510908 5.492679 3.494181 3.734057 11 12 13 14 15 11 H 0.000000 12 C 2.137201 0.000000 13 H 2.696081 1.092540 0.000000 14 C 3.042859 1.331582 2.120809 0.000000 15 H 3.269943 2.132006 3.102618 1.079101 0.000000 16 H 3.997357 2.123415 2.496127 1.079722 1.799037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.19D-03 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 -1.966647 -1.060549 0.286215 2 1 0 -1.292058 -1.397019 1.059529 3 1 0 -2.778286 -1.750191 0.107133 4 6 0 -1.822266 0.079916 -0.385025 5 1 0 -2.541151 0.366447 -1.158874 6 6 0 -0.736296 1.095394 -0.182950 7 1 0 -0.416038 1.488868 -1.172242 8 1 0 -1.173684 1.966172 0.354497 9 6 0 0.502752 0.611338 0.583751 10 1 0 1.114561 1.490111 0.874886 11 1 0 0.197095 0.136814 1.541534 12 6 0 1.318271 -0.369523 -0.206097 13 1 0 0.733224 -1.066404 -0.810845 14 6 0 2.648672 -0.415629 -0.174149 15 1 0 3.262181 0.254222 0.408402 16 1 0 3.227248 -1.134705 -0.734488 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3332033 1.9580740 1.7208371 Leave Link 202 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.814209040 ECS= 2.823767485 EG= 0.287213634 EHC= 0.000479616 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.925669775 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9246133121 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000568 -0.000507 -0.000647 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.316947645598304E-01 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.316947645598304E-01 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 4.01D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.25D-04 MaxDP=4.83D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.315034363034385E-01 Delta-E= -0.000191328256 Rises=F Damp=F DIIS: error= 5.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.315034363034385E-01 IErMin= 2 ErrMin= 5.85D-04 ErrMax= 5.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 4.01D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.85D-03 Coeff-Com: -0.908D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.903D+00 0.190D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.31D-04 MaxDP=5.06D-03 DE=-1.91D-04 OVMax= 3.87D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314306411178507E-01 Delta-E= -0.000072795186 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314306411178507E-01 IErMin= 3 ErrMin= 8.08D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00-0.117D+01 0.165D+01 Coeff: 0.517D+00-0.117D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.74D-05 MaxDP=8.68D-04 DE=-7.28D-05 OVMax= 9.33D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314285749508656E-01 Delta-E= -0.000002066167 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314285749508656E-01 IErMin= 4 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-09 BMatP= 2.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D+00 0.492D+00-0.777D+00 0.150D+01 Coeff: -0.216D+00 0.492D+00-0.777D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=9.65D-05 DE=-2.07D-06 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314285060938175E-01 Delta-E= -0.000000068857 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314285060938175E-01 IErMin= 5 ErrMin= 3.36D-06 ErrMax= 3.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 9.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-01-0.200D+00 0.322D+00-0.818D+00 0.161D+01 Coeff: 0.879D-01-0.200D+00 0.322D+00-0.818D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=3.29D-05 DE=-6.89D-08 OVMax= 5.49D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314285003260864E-01 Delta-E= -0.000000005768 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314285003260864E-01 IErMin= 6 ErrMin= 8.10D-07 ErrMax= 8.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 7.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.786D-01-0.126D+00 0.332D+00-0.775D+00 0.153D+01 Coeff: -0.345D-01 0.786D-01-0.126D+00 0.332D+00-0.775D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.67D-07 MaxDP=6.36D-06 DE=-5.77D-09 OVMax= 7.59D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314285001076939E-01 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314285001076939E-01 IErMin= 7 ErrMin= 1.95D-07 ErrMax= 1.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.250D-01 0.403D-01-0.108D+00 0.266D+00-0.666D+00 Coeff-Com: 0.148D+01 Coeff: 0.110D-01-0.250D-01 0.403D-01-0.108D+00 0.266D+00-0.666D+00 Coeff: 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=1.12D-06 DE=-2.18D-10 OVMax= 1.39D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314285000997927E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314285000997927E-01 IErMin= 8 ErrMin= 2.34D-08 ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.616D-02-0.994D-02 0.269D-01-0.672D-01 0.175D+00 Coeff-Com: -0.484D+00 0.135D+01 Coeff: -0.270D-02 0.616D-02-0.994D-02 0.269D-01-0.672D-01 0.175D+00 Coeff: -0.484D+00 0.135D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.18D-07 DE=-7.90D-12 OVMax= 1.17D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314285000996790E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.63D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314285000996790E-01 IErMin= 9 ErrMin= 4.63D-09 ErrMax= 4.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-15 BMatP= 3.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-03-0.168D-02 0.272D-02-0.743D-02 0.187D-01-0.498D-01 Coeff-Com: 0.149D+00-0.561D+00 0.145D+01 Coeff: 0.737D-03-0.168D-02 0.272D-02-0.743D-02 0.187D-01-0.498D-01 Coeff: 0.149D+00-0.561D+00 0.145D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=3.62D-08 DE=-1.14D-13 OVMax= 3.30D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314285000997E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0006 KE=-5.057475167377D+01 PE=-2.062355037197D+02 EE= 1.179170705815D+02 Leave Link 502 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.39160433D-01 2.48470343D-01 2.14298703D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074376 -0.000007999 -0.000061077 2 1 0.000005688 -0.000064840 0.000034029 3 1 0.000064591 0.000001756 0.000058390 4 6 -0.000205106 -0.000020138 -0.000150581 5 1 0.000074972 -0.000049802 0.000094099 6 6 0.000088065 0.000350272 -0.000056382 7 1 -0.000087222 -0.000018801 0.000109147 8 1 0.000019233 -0.000095584 -0.000128314 9 6 -0.000018830 0.000189063 0.000205493 10 1 -0.000051598 -0.000119163 -0.000007509 11 1 0.000024012 -0.000004028 0.000015680 12 6 0.000082315 -0.000042290 0.000019400 13 1 -0.000018417 -0.000057681 -0.000091067 14 6 -0.000083857 -0.000102791 -0.000087901 15 1 0.000110459 0.000019222 -0.000000581 16 1 0.000070069 0.000022803 0.000047176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350272 RMS 0.000096438 Leave Link 716 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251718 RMS 0.000067987 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67987D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.06D-06 DEPred=-5.71D-07 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 1.1466D+00 1.7292D-01 Trust test= 1.85D+00 RLast= 5.76D-02 DXMaxT set to 6.82D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00054 0.00311 0.01756 0.01792 Eigenvalues --- 0.03185 0.03200 0.03220 0.03368 0.03660 Eigenvalues --- 0.04045 0.04778 0.05317 0.09078 0.10092 Eigenvalues --- 0.12517 0.13151 0.13262 0.15997 0.16013 Eigenvalues --- 0.16034 0.16063 0.16445 0.21492 0.21653 Eigenvalues --- 0.21918 0.25938 0.28952 0.31100 0.33554 Eigenvalues --- 0.34829 0.35172 0.35519 0.36332 0.36630 Eigenvalues --- 0.36763 0.36843 0.36931 0.38238 0.62146 Eigenvalues --- 0.66928 0.91681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.68937025D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.06D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1017105853D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.03D-09 Info= 0 Equed=N FErr= 1.63D-08 BErr= 5.57D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.15D-09 Info= 0 Equed=N FErr= 1.46D-08 BErr= 4.56D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.29D-09 Info= 0 Equed=N FErr= 1.30D-08 BErr= 7.08D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.93D-09 Info= 0 Equed=N FErr= 7.84D-09 BErr= 6.91D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.26D-09 Info= 0 Equed=N FErr= 7.37D-09 BErr= 7.27D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.71D-09 Info= 0 Equed=N FErr= 5.92D-09 BErr= 5.43D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 5.20D-09 Info= 0 Equed=N FErr= 2.90D-09 BErr= 0.00D+00 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.66D-06 Info= 0 Equed=N FErr= 2.81D-12 BErr= 1.10D-16 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30430 0.82111 -1.12541 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01469294 RMS(Int)= 0.00013483 Iteration 2 RMS(Cart)= 0.00020031 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 5.01D-02 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04081 0.00005 -0.00019 0.00014 -0.00005 2.04077 R2 2.04093 -0.00006 0.00023 -0.00013 0.00009 2.04103 R3 2.51559 0.00008 -0.00007 0.00003 -0.00005 2.51554 R4 2.06814 -0.00013 0.00068 -0.00030 0.00038 2.06852 R5 2.83545 0.00020 -0.00077 0.00041 -0.00036 2.83509 R6 2.10099 -0.00013 0.00071 -0.00027 0.00044 2.10143 R7 2.10296 -0.00014 0.00055 -0.00034 0.00021 2.10317 R8 2.90144 0.00017 -0.00048 0.00006 -0.00043 2.90102 R9 2.09693 -0.00012 0.00051 -0.00038 0.00012 2.09705 R10 2.10087 0.00001 0.00003 0.00006 0.00009 2.10096 R11 2.83523 0.00025 -0.00047 0.00035 -0.00012 2.83511 R12 2.06460 0.00010 -0.00034 0.00018 -0.00016 2.06444 R13 2.51633 0.00010 0.00004 -0.00005 -0.00001 2.51631 R14 2.03921 0.00008 -0.00025 0.00016 -0.00009 2.03911 R15 2.04038 -0.00000 0.00003 0.00002 0.00005 2.04043 A1 1.97057 -0.00008 0.00049 -0.00070 -0.00021 1.97037 A2 2.16547 0.00003 0.00014 0.00024 0.00038 2.16586 A3 2.14714 0.00005 -0.00063 0.00046 -0.00017 2.14696 A4 2.10552 -0.00001 -0.00050 -0.00012 -0.00062 2.10490 A5 2.20236 -0.00002 0.00159 -0.00010 0.00149 2.20385 A6 1.97518 0.00003 -0.00108 0.00022 -0.00086 1.97432 A7 1.90516 0.00000 -0.00090 -0.00004 -0.00094 1.90422 A8 1.88614 0.00001 0.00004 -0.00002 0.00003 1.88617 A9 2.02412 -0.00011 0.00178 -0.00031 0.00147 2.02559 A10 1.84007 -0.00005 0.00008 -0.00057 -0.00049 1.83957 A11 1.90017 0.00007 -0.00025 0.00038 0.00013 1.90030 A12 1.89939 0.00007 -0.00090 0.00053 -0.00037 1.89902 A13 1.90317 0.00003 -0.00044 0.00044 -0.00001 1.90316 A14 1.92080 0.00001 -0.00014 0.00017 0.00003 1.92083 A15 1.96262 -0.00001 0.00072 0.00002 0.00073 1.96335 A16 1.83753 -0.00002 -0.00023 -0.00040 -0.00063 1.83690 A17 1.93496 -0.00001 -0.00032 -0.00005 -0.00037 1.93459 A18 1.90069 -0.00001 0.00035 -0.00020 0.00015 1.90084 A19 2.00130 -0.00000 0.00024 -0.00011 0.00013 2.00144 A20 2.15685 0.00009 -0.00051 0.00042 -0.00009 2.15676 A21 2.12494 -0.00008 0.00027 -0.00031 -0.00004 2.12490 A22 2.16457 0.00005 -0.00040 0.00040 0.00000 2.16457 A23 2.14837 0.00006 -0.00055 0.00048 -0.00008 2.14829 A24 1.97025 -0.00011 0.00096 -0.00088 0.00008 1.97033 D1 -3.14120 -0.00001 0.00055 -0.00022 0.00033 -3.14087 D2 -0.01803 -0.00001 0.00146 -0.00018 0.00129 -0.01674 D3 0.00340 -0.00001 0.00012 -0.00021 -0.00009 0.00331 D4 3.12658 -0.00000 0.00103 -0.00016 0.00087 3.12745 D5 2.45442 0.00001 -0.02983 0.00037 -0.02946 2.42496 D6 -1.83599 -0.00004 -0.03018 -0.00033 -0.03051 -1.86650 D7 0.30111 -0.00001 -0.03008 0.00013 -0.02995 0.27116 D8 -0.70440 0.00002 -0.02898 0.00041 -0.02857 -0.73297 D9 1.28837 -0.00003 -0.02932 -0.00029 -0.02961 1.25876 D10 -2.85772 -0.00000 -0.02922 0.00017 -0.02905 -2.88677 D11 -2.91179 -0.00000 0.00668 0.00018 0.00686 -2.90493 D12 -0.90443 0.00000 0.00608 0.00004 0.00612 -0.89830 D13 1.21786 -0.00001 0.00692 -0.00008 0.00684 1.22470 D14 1.21547 0.00001 0.00678 0.00016 0.00694 1.22241 D15 -3.06034 0.00002 0.00618 0.00002 0.00620 -3.05415 D16 -0.93806 0.00001 0.00701 -0.00010 0.00691 -0.93115 D17 -0.78170 -0.00001 0.00729 0.00036 0.00765 -0.77405 D18 1.22567 -0.00000 0.00669 0.00021 0.00690 1.23257 D19 -2.93523 -0.00001 0.00753 0.00009 0.00762 -2.92761 D20 -0.65352 0.00002 0.00883 0.00035 0.00918 -0.64435 D21 2.50239 0.00001 0.00899 0.00029 0.00928 2.51167 D22 -2.78919 -0.00001 0.00913 -0.00020 0.00893 -2.78026 D23 0.36672 -0.00002 0.00929 -0.00026 0.00903 0.37575 D24 1.48018 0.00002 0.00937 0.00043 0.00981 1.48999 D25 -1.64709 0.00001 0.00953 0.00037 0.00991 -1.63718 D26 -0.01654 -0.00001 0.00052 -0.00036 0.00016 -0.01637 D27 3.12498 -0.00001 0.00069 -0.00051 0.00019 3.12517 D28 3.14036 -0.00002 0.00070 -0.00043 0.00027 3.14063 D29 -0.00131 -0.00002 0.00086 -0.00057 0.00029 -0.00101 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.050126 0.001800 NO RMS Displacement 0.014674 0.001200 NO Predicted change in Energy=-5.182813D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984632 -1.014381 0.298050 2 1 0 -1.303818 -1.352614 1.065080 3 1 0 -2.814029 -1.689106 0.145122 4 6 0 -1.828244 0.111370 -0.394936 5 1 0 -2.555307 0.399946 -1.160629 6 6 0 -0.717819 1.106953 -0.231961 7 1 0 -0.388919 1.452950 -1.236308 8 1 0 -1.133872 2.009057 0.269801 9 6 0 0.509717 0.625344 0.554103 10 1 0 1.138331 1.501436 0.816329 11 1 0 0.192938 0.191026 1.527278 12 6 0 1.307762 -0.398225 -0.198401 13 1 0 0.711251 -1.098710 -0.787433 14 6 0 2.636308 -0.475405 -0.152567 15 1 0 3.260842 0.196570 0.415555 16 1 0 3.201985 -1.224701 -0.685879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079928 0.000000 3 H 1.080065 1.800080 0.000000 4 C 1.331166 2.133054 2.122534 0.000000 5 H 2.110387 3.097010 2.477107 1.094615 0.000000 6 C 2.527011 2.841686 3.514858 1.500263 2.176843 7 H 3.314857 3.742275 4.202621 2.139953 2.409935 8 H 3.140982 3.458639 4.063850 2.127262 2.579893 9 C 2.996003 2.731725 4.070778 2.575055 3.519302 10 H 4.043618 3.764515 5.123595 3.492852 4.331814 11 H 2.775936 2.199257 3.806193 2.790418 3.849850 12 C 3.386144 3.054111 4.332844 3.183214 4.060328 13 H 2.907433 2.748959 3.694025 2.840314 3.613260 14 C 4.674039 4.216249 5.591767 4.509465 5.360531 15 H 5.384720 4.863947 6.366551 5.153927 6.029371 16 H 5.283308 4.835750 6.090866 5.212767 6.000939 6 7 8 9 10 6 C 0.000000 7 H 1.112027 0.000000 8 H 1.112950 1.769908 0.000000 9 C 1.535151 2.167499 2.167228 0.000000 10 H 2.167908 2.558938 2.391502 1.109710 0.000000 11 H 2.182504 3.093287 2.578160 1.111779 1.765330 12 C 2.523820 2.717136 3.460607 1.500277 2.160346 13 H 2.686213 2.814753 3.765692 2.193785 3.084673 14 C 3.709492 3.747672 4.534887 2.496681 2.662816 15 H 4.132532 4.198560 4.756035 2.787783 2.523558 16 H 4.583395 4.513023 5.492738 3.494070 3.734583 11 12 13 14 15 11 H 0.000000 12 C 2.137293 0.000000 13 H 2.699992 1.092457 0.000000 14 C 3.039090 1.331575 2.120710 0.000000 15 H 3.263127 2.131958 3.102474 1.079053 0.000000 16 H 3.994585 2.123388 2.495985 1.079748 1.799064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.12D-03 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 -1.957111 -1.069536 0.282172 2 1 0 -1.265014 -1.417644 1.034545 3 1 0 -2.772472 -1.756891 0.111091 4 6 0 -1.828915 0.081379 -0.374308 5 1 0 -2.566165 0.378812 -1.126756 6 6 0 -0.739508 1.095163 -0.183987 7 1 0 -0.423583 1.480859 -1.177986 8 1 0 -1.172352 1.971099 0.348967 9 6 0 0.502389 0.615127 0.580176 10 1 0 1.113232 1.495736 0.868020 11 1 0 0.200333 0.142462 1.540073 12 6 0 1.318423 -0.365643 -0.209134 13 1 0 0.734112 -1.059415 -0.818004 14 6 0 2.648558 -0.415199 -0.172024 15 1 0 3.261393 0.251380 0.414885 16 1 0 3.227502 -1.134142 -0.732203 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3280396 1.9608500 1.7193729 Leave Link 202 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.818528323 ECS= 2.823749711 EG= 0.287243557 EHC= 0.000479517 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.930001108 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9289446454 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000632 -0.000673 -0.000891 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.319283591834960E-01 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.319283591834960E-01 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.82D-04 MaxDP=6.62D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.315687883783937E-01 Delta-E= -0.000359570805 Rises=F Damp=F DIIS: error= 8.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.315687883783937E-01 IErMin= 2 ErrMin= 8.01D-04 ErrMax= 8.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.01D-03 Coeff-Com: -0.908D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.900D+00 0.190D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.90D-04 MaxDP=6.91D-03 DE=-3.60D-04 OVMax= 5.28D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314321130684334E-01 Delta-E= -0.000136675310 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314321130684334E-01 IErMin= 3 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 1.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.519D+00-0.117D+01 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.519D+00-0.117D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.20D-03 DE=-1.37D-04 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314281971554635E-01 Delta-E= -0.000003915913 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314281971554635E-01 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D+00 0.496D+00-0.782D+00 0.150D+01 Coeff: -0.217D+00 0.496D+00-0.782D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=1.31D-04 DE=-3.92D-06 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314280676818157E-01 Delta-E= -0.000000129474 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314280676818157E-01 IErMin= 5 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.842D-01-0.192D+00 0.310D+00-0.789D+00 0.159D+01 Coeff: 0.842D-01-0.192D+00 0.310D+00-0.789D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=4.29D-05 DE=-1.29D-07 OVMax= 7.42D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314280571793120E-01 Delta-E= -0.000000010503 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314280571793120E-01 IErMin= 6 ErrMin= 1.10D-06 ErrMax= 1.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-01 0.747D-01-0.120D+00 0.317D+00-0.764D+00 0.153D+01 Coeff: -0.327D-01 0.747D-01-0.120D+00 0.317D+00-0.764D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=8.72D-06 DE=-1.05D-08 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314280567538106E-01 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314280567538106E-01 IErMin= 7 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 5.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.250D-01 0.403D-01-0.107D+00 0.273D+00-0.691D+00 Coeff-Com: 0.150D+01 Coeff: 0.110D-01-0.250D-01 0.403D-01-0.107D+00 0.273D+00-0.691D+00 Coeff: 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.49D-06 DE=-4.26D-10 OVMax= 1.93D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314280567372975E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314280567372975E-01 IErMin= 8 ErrMin= 2.74D-08 ErrMax= 2.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-14 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.536D-02-0.864D-02 0.233D-01-0.604D-01 0.161D+00 Coeff-Com: -0.451D+00 0.133D+01 Coeff: -0.235D-02 0.536D-02-0.864D-02 0.233D-01-0.604D-01 0.161D+00 Coeff: -0.451D+00 0.133D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=2.17D-07 DE=-1.65D-11 OVMax= 1.89D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314280567365586E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314280567365586E-01 IErMin= 9 ErrMin= 1.10D-08 ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-15 BMatP= 7.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-03-0.186D-02 0.301D-02-0.823D-02 0.217D-01-0.596D-01 Coeff-Com: 0.189D+00-0.782D+00 0.164D+01 Coeff: 0.817D-03-0.186D-02 0.301D-02-0.823D-02 0.217D-01-0.596D-01 Coeff: 0.189D+00-0.782D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.27D-07 DE=-7.39D-13 OVMax= 1.15D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314280567366154E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.82D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.314280567365586E-01 IErMin=10 ErrMin= 4.82D-09 ErrMax= 4.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-15 BMatP= 9.78D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.450D-03-0.732D-03 0.206D-02-0.570D-02 0.167D-01 Coeff-Com: -0.631D-01 0.350D+00-0.116D+01 0.186D+01 Coeff: -0.197D-03 0.450D-03-0.732D-03 0.206D-02-0.570D-02 0.167D-01 Coeff: -0.631D-01 0.350D+00-0.116D+01 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=7.40D-08 DE= 5.68D-14 OVMax= 6.88D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314280567366E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0006 KE=-5.057520888781D+01 PE=-2.062437088729D+02 EE= 1.179214011721D+02 Leave Link 502 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.39901447D-01 2.50653966D-01 2.06192642D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071171 -0.000005507 -0.000034234 2 1 0.000015692 -0.000066872 0.000031986 3 1 0.000079011 0.000011514 0.000054912 4 6 -0.000293741 -0.000046137 -0.000182820 5 1 0.000116864 -0.000063114 0.000104518 6 6 0.000083358 0.000486439 -0.000127880 7 1 -0.000106333 -0.000039835 0.000140950 8 1 0.000026949 -0.000135374 -0.000131128 9 6 0.000022578 0.000189242 0.000325970 10 1 -0.000050146 -0.000118108 -0.000028790 11 1 0.000008762 -0.000014517 0.000001741 12 6 0.000065478 -0.000048546 0.000016757 13 1 -0.000027809 -0.000087860 -0.000130719 14 6 -0.000066293 -0.000124899 -0.000107973 15 1 0.000127881 0.000033809 0.000007365 16 1 0.000068919 0.000029765 0.000059346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486439 RMS 0.000125147 Leave Link 716 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302217 RMS 0.000084590 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84590D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -4.43D-07 DEPred=-5.18D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.87D-02 DXMaxT set to 6.82D-01 ITU= 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00055 0.00316 0.01759 0.01793 Eigenvalues --- 0.03153 0.03192 0.03202 0.03370 0.03650 Eigenvalues --- 0.04056 0.04881 0.05314 0.08885 0.09961 Eigenvalues --- 0.12317 0.12983 0.13206 0.15997 0.16011 Eigenvalues --- 0.16033 0.16095 0.16348 0.21505 0.21580 Eigenvalues --- 0.21919 0.26106 0.28874 0.30426 0.33363 Eigenvalues --- 0.34785 0.35173 0.35529 0.36329 0.36632 Eigenvalues --- 0.36761 0.36843 0.36918 0.38496 0.51710 Eigenvalues --- 0.64583 0.83739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.23331200D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.43D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1279848249D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.97D-10 Info= 0 Equed=N FErr= 3.03D-08 BErr= 1.04D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.22D-10 Info= 0 Equed=N FErr= 1.50D-08 BErr= 5.14D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.04D-10 Info= 0 Equed=N FErr= 1.34D-08 BErr= 9.30D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.04D-09 Info= 0 Equed=N FErr= 9.04D-09 BErr= 1.01D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.81D-09 Info= 0 Equed=N FErr= 8.89D-09 BErr= 8.26D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.36D-09 Info= 0 Equed=N FErr= 2.35D-09 BErr= 8.51D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.71D-08 Info= 0 Equed=N FErr= 1.40D-10 BErr= 1.48D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 4.44D-08 Info= 0 Equed=N FErr= 5.57D-11 BErr= 6.34D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 1.52D-03 Info= 0 Equed=N FErr= 1.05D-15 BErr= 5.51D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00709 -0.00709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00234085 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 9.32D-03 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04077 0.00005 -0.00000 0.00013 0.00013 2.04090 R2 2.04103 -0.00008 0.00000 -0.00014 -0.00014 2.04089 R3 2.51554 0.00008 -0.00000 0.00003 0.00003 2.51557 R4 2.06852 -0.00017 0.00000 -0.00034 -0.00034 2.06818 R5 2.83509 0.00023 -0.00000 0.00041 0.00040 2.83549 R6 2.10143 -0.00017 0.00000 -0.00034 -0.00034 2.10109 R7 2.10317 -0.00018 0.00000 -0.00037 -0.00037 2.10280 R8 2.90102 0.00024 -0.00000 0.00013 0.00013 2.90114 R9 2.09705 -0.00013 0.00000 -0.00035 -0.00035 2.09670 R10 2.10096 0.00000 0.00000 0.00002 0.00002 2.10098 R11 2.83511 0.00030 -0.00000 0.00036 0.00036 2.83547 R12 2.06444 0.00014 -0.00000 0.00019 0.00019 2.06463 R13 2.51631 0.00013 -0.00000 -0.00000 -0.00000 2.51631 R14 2.03911 0.00010 -0.00000 0.00017 0.00017 2.03928 R15 2.04043 -0.00001 0.00000 -0.00001 -0.00001 2.04042 A1 1.97037 -0.00008 -0.00000 -0.00055 -0.00055 1.96981 A2 2.16586 0.00003 0.00000 0.00017 0.00018 2.16603 A3 2.14696 0.00005 -0.00000 0.00038 0.00038 2.14734 A4 2.10490 0.00003 -0.00000 0.00002 0.00001 2.10491 A5 2.20385 -0.00008 0.00001 -0.00026 -0.00025 2.20359 A6 1.97432 0.00005 -0.00001 0.00025 0.00024 1.97457 A7 1.90422 0.00002 -0.00001 -0.00001 -0.00001 1.90420 A8 1.88617 0.00002 0.00000 -0.00000 -0.00000 1.88617 A9 2.02559 -0.00018 0.00001 -0.00051 -0.00050 2.02509 A10 1.83957 -0.00005 -0.00000 -0.00035 -0.00036 1.83922 A11 1.90030 0.00009 0.00000 0.00039 0.00039 1.90069 A12 1.89902 0.00010 -0.00000 0.00048 0.00048 1.89950 A13 1.90316 0.00004 -0.00000 0.00032 0.00032 1.90348 A14 1.92083 0.00001 0.00000 0.00008 0.00008 1.92091 A15 1.96335 -0.00003 0.00001 0.00012 0.00013 1.96348 A16 1.83690 -0.00001 -0.00000 -0.00018 -0.00019 1.83671 A17 1.93459 -0.00001 -0.00000 -0.00013 -0.00014 1.93446 A18 1.90084 0.00000 0.00000 -0.00022 -0.00022 1.90062 A19 2.00144 0.00002 0.00000 0.00006 0.00006 2.00150 A20 2.15676 0.00007 -0.00000 0.00028 0.00028 2.15703 A21 2.12490 -0.00009 -0.00000 -0.00033 -0.00033 2.12457 A22 2.16457 0.00005 0.00000 0.00034 0.00034 2.16490 A23 2.14829 0.00007 -0.00000 0.00042 0.00042 2.14871 A24 1.97033 -0.00012 0.00000 -0.00075 -0.00075 1.96958 D1 -3.14087 -0.00002 0.00000 -0.00027 -0.00027 -3.14114 D2 -0.01674 -0.00001 0.00001 -0.00018 -0.00017 -0.01691 D3 0.00331 -0.00001 -0.00000 -0.00024 -0.00024 0.00307 D4 3.12745 0.00000 0.00001 -0.00014 -0.00014 3.12731 D5 2.42496 0.00001 -0.00021 0.00134 0.00113 2.42609 D6 -1.86650 -0.00002 -0.00022 0.00092 0.00070 -1.86580 D7 0.27116 -0.00000 -0.00021 0.00120 0.00098 0.27214 D8 -0.73297 0.00002 -0.00020 0.00142 0.00122 -0.73175 D9 1.25876 -0.00001 -0.00021 0.00100 0.00079 1.25955 D10 -2.88677 0.00001 -0.00021 0.00128 0.00108 -2.88570 D11 -2.90493 -0.00001 0.00005 -0.00018 -0.00013 -2.90506 D12 -0.89830 0.00001 0.00004 -0.00017 -0.00013 -0.89843 D13 1.22470 -0.00001 0.00005 -0.00032 -0.00027 1.22443 D14 1.22241 0.00001 0.00005 -0.00011 -0.00006 1.22235 D15 -3.05415 0.00004 0.00004 -0.00011 -0.00006 -3.05421 D16 -0.93115 0.00002 0.00005 -0.00025 -0.00020 -0.93135 D17 -0.77405 -0.00003 0.00005 -0.00016 -0.00010 -0.77415 D18 1.23257 -0.00001 0.00005 -0.00015 -0.00010 1.23247 D19 -2.92761 -0.00002 0.00005 -0.00030 -0.00024 -2.92786 D20 -0.64435 0.00002 0.00007 0.00420 0.00427 -0.64008 D21 2.51167 0.00001 0.00007 0.00409 0.00415 2.51582 D22 -2.78026 0.00000 0.00006 0.00380 0.00387 -2.77640 D23 0.37575 -0.00001 0.00006 0.00369 0.00375 0.37950 D24 1.48999 0.00001 0.00007 0.00423 0.00430 1.49429 D25 -1.63718 0.00000 0.00007 0.00411 0.00418 -1.63300 D26 -0.01637 -0.00001 0.00000 -0.00045 -0.00045 -0.01682 D27 3.12517 -0.00002 0.00000 -0.00039 -0.00039 3.12478 D28 3.14063 -0.00002 0.00000 -0.00057 -0.00057 3.14006 D29 -0.00101 -0.00003 0.00000 -0.00052 -0.00052 -0.00153 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.009320 0.001800 NO RMS Displacement 0.002341 0.001200 NO Predicted change in Energy=-6.167171D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983697 -1.014427 0.298791 2 1 0 -1.302518 -1.351873 1.065938 3 1 0 -2.812350 -1.690129 0.146659 4 6 0 -1.828375 0.111108 -0.394822 5 1 0 -2.555568 0.398523 -1.160572 6 6 0 -0.718542 1.107722 -0.232146 7 1 0 -0.390686 1.454372 -1.236413 8 1 0 -1.135061 2.009267 0.269796 9 6 0 0.509584 0.626193 0.553177 10 1 0 1.138129 1.502037 0.815611 11 1 0 0.193492 0.191322 1.526341 12 6 0 1.307765 -0.397045 -0.200007 13 1 0 0.711469 -1.095058 -0.792365 14 6 0 2.636049 -0.476945 -0.151380 15 1 0 3.260988 0.192515 0.419426 16 1 0 3.201814 -1.226071 -0.684831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079995 0.000000 3 H 1.079992 1.799745 0.000000 4 C 1.331185 2.133227 2.122702 0.000000 5 H 2.110261 3.096993 2.477349 1.094436 0.000000 6 C 2.527059 2.841770 3.515039 1.500477 2.177063 7 H 3.315041 3.742628 4.203002 2.139996 2.409830 8 H 3.140661 3.458200 4.063742 2.127301 2.580367 9 C 2.995463 2.731187 4.070117 2.574891 3.519080 10 H 4.042956 3.763539 5.122861 3.492846 4.332025 11 H 2.775043 2.198060 3.805058 2.790205 3.849645 12 C 3.385805 3.054159 4.332157 3.183008 4.059674 13 H 2.908787 2.752342 3.695020 2.839663 3.611078 14 C 4.672643 4.214222 5.589784 4.509562 5.360764 15 H 5.383120 4.860936 6.364289 5.154730 6.030850 16 H 5.282218 4.834255 6.089079 5.212960 6.001090 6 7 8 9 10 6 C 0.000000 7 H 1.111848 0.000000 8 H 1.112753 1.769369 0.000000 9 C 1.535218 2.167717 2.167500 0.000000 10 H 2.168065 2.559365 2.392194 1.109524 0.000000 11 H 2.182630 3.093439 2.578543 1.111789 1.765063 12 C 2.524138 2.717833 3.460990 1.500465 2.160270 13 H 2.685333 2.812742 3.764929 2.194070 3.084238 14 C 3.710926 3.750788 4.536508 2.497032 2.663682 15 H 4.135070 4.203429 4.759015 2.788582 2.525537 16 H 4.584833 4.516091 5.494289 3.494517 3.735330 11 12 13 14 15 11 H 0.000000 12 C 2.137301 0.000000 13 H 2.701753 1.092556 0.000000 14 C 3.037665 1.331573 2.120598 0.000000 15 H 3.261102 2.132219 3.102632 1.079140 0.000000 16 H 3.993530 2.123620 2.496106 1.079746 1.798686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.73D-04 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 -1.955685 -1.070591 0.282684 2 1 0 -1.263061 -1.417897 1.035041 3 1 0 -2.770003 -1.759204 0.112155 4 6 0 -1.829054 0.080394 -0.374014 5 1 0 -2.566566 0.376636 -1.126415 6 6 0 -0.740668 1.095581 -0.183643 7 1 0 -0.426008 1.482390 -1.177411 8 1 0 -1.174297 1.970573 0.349812 9 6 0 0.502045 0.615894 0.579547 10 1 0 1.112480 1.496392 0.867879 11 1 0 0.200928 0.142222 1.539254 12 6 0 1.318566 -0.363902 -0.210825 13 1 0 0.734651 -1.055108 -0.823162 14 6 0 2.648536 -0.415745 -0.171095 15 1 0 3.261602 0.248280 0.418622 16 1 0 3.227831 -1.134073 -0.731696 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3236233 1.9611955 1.7194305 Leave Link 202 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.816855382 ECS= 2.823741668 EG= 0.287203552 EHC= 0.000479601 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.928280203 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9272237398 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000047 -0.000200 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.314395026033480E-01 DIIS: error= 2.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314395026033480E-01 IErMin= 1 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 1.97D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.13D-05 MaxDP=8.18D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314304738369913E-01 Delta-E= -0.000009028766 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314304738369913E-01 IErMin= 2 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 1.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.856D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.855D+00 0.185D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=7.99D-04 DE=-9.03D-06 OVMax= 8.66D-04 Cycle 3 Pass 1 IDiag 3: E= 0.314272298903120E-01 Delta-E= -0.000003243947 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314272298903120E-01 IErMin= 3 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 4.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D+00-0.117D+01 0.167D+01 Coeff: 0.501D+00-0.117D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.27D-04 DE=-3.24D-06 OVMax= 1.83D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314271317299415E-01 Delta-E= -0.000000098160 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314271317299415E-01 IErMin= 4 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D+00 0.537D+00-0.841D+00 0.153D+01 Coeff: -0.229D+00 0.537D+00-0.841D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=2.18D-05 DE=-9.82D-08 OVMax= 3.56D-05 Cycle 5 Pass 1 IDiag 3: E= 0.314271290024237E-01 Delta-E= -0.000000002728 Rises=F Damp=F DIIS: error= 8.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314271290024237E-01 IErMin= 5 ErrMin= 8.49D-07 ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.254D+00 0.402D+00-0.886D+00 0.163D+01 Coeff: 0.108D+00-0.254D+00 0.402D+00-0.886D+00 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.63D-07 MaxDP=6.72D-06 DE=-2.73D-09 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314271287889198E-01 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314271287889198E-01 IErMin= 6 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.114D+00-0.181D+00 0.406D+00-0.882D+00 0.159D+01 Coeff: -0.487D-01 0.114D+00-0.181D+00 0.406D+00-0.882D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.51D-06 DE=-2.14D-10 OVMax= 2.56D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314271287782617E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314271287782617E-01 IErMin= 7 ErrMin= 3.03D-08 ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-14 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01-0.352D-01 0.556D-01-0.124D+00 0.277D+00-0.625D+00 Coeff-Com: 0.144D+01 Coeff: 0.150D-01-0.352D-01 0.556D-01-0.124D+00 0.277D+00-0.625D+00 Coeff: 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.16D-07 DE=-1.07D-11 OVMax= 2.76D-07 Cycle 8 Pass 1 IDiag 3: E= 0.314271287777501E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.86D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314271287777501E-01 IErMin= 8 ErrMin= 6.86D-09 ErrMax= 6.86D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-15 BMatP= 6.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.138D-01-0.217D-01 0.488D-01-0.108D+00 0.246D+00 Coeff-Com: -0.667D+00 0.149D+01 Coeff: -0.586D-02 0.138D-01-0.217D-01 0.488D-01-0.108D+00 0.246D+00 Coeff: -0.667D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.63D-09 MaxDP=7.47D-08 DE=-5.12D-13 OVMax= 6.22D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314271287778E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0006 KE=-5.057512019685D+01 PE=-2.062404335121D+02 EE= 1.179197570979D+02 Leave Link 502 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.40048988D-01 2.50350901D-01 2.07101092D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030101 -0.000003194 -0.000001693 2 1 0.000015550 -0.000030399 0.000011532 3 1 0.000041059 0.000012577 0.000019231 4 6 -0.000182924 -0.000049544 -0.000099332 5 1 0.000074455 -0.000025232 0.000057094 6 6 0.000027896 0.000295864 -0.000106070 7 1 -0.000053580 -0.000038612 0.000076683 8 1 0.000014056 -0.000082928 -0.000057006 9 6 0.000057658 0.000077159 0.000232112 10 1 -0.000015012 -0.000042332 -0.000031043 11 1 -0.000008577 -0.000013692 -0.000006406 12 6 0.000009002 -0.000017595 0.000001117 13 1 -0.000020744 -0.000060072 -0.000082349 14 6 -0.000017720 -0.000062901 -0.000061011 15 1 0.000063751 0.000023645 0.000011734 16 1 0.000025232 0.000017255 0.000035406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295864 RMS 0.000075329 Leave Link 716 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150431 RMS 0.000046431 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46431D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -9.28D-07 DEPred=-6.17D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.06D-02 DXMaxT set to 6.82D-01 ITU= 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00051 0.00319 0.01756 0.01796 Eigenvalues --- 0.03115 0.03189 0.03207 0.03369 0.03649 Eigenvalues --- 0.04173 0.05130 0.05308 0.08797 0.09766 Eigenvalues --- 0.12054 0.12778 0.13196 0.15895 0.15999 Eigenvalues --- 0.16021 0.16038 0.16284 0.21470 0.21777 Eigenvalues --- 0.21995 0.22957 0.28567 0.29203 0.33356 Eigenvalues --- 0.34706 0.35178 0.35479 0.36237 0.36612 Eigenvalues --- 0.36653 0.36799 0.36850 0.37170 0.41736 Eigenvalues --- 0.64065 0.81579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.14904223D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.28D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5951404420D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.00D-11 Info= 0 Equed=N FErr= 1.26D-07 BErr= 8.09D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.49D-10 Info= 0 Equed=N FErr= 7.49D-08 BErr= 5.41D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.39D-10 Info= 0 Equed=N FErr= 2.66D-08 BErr= 6.30D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.24D-09 Info= 0 Equed=N FErr= 1.14D-08 BErr= 4.85D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.54D-09 Info= 0 Equed=N FErr= 6.16D-09 BErr= 5.26D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.75D-08 Info= 0 Equed=N FErr= 2.24D-10 BErr= 3.89D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.87D-08 Info= 0 Equed=N FErr= 1.35D-10 BErr= 5.98D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.78D-05 Info= 0 Equed=N FErr= 5.78D-14 BErr= 2.51D-17 Old DIIS coefficients: 3.58394 -2.09235 -0.49160 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.61491 -0.38509 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01058760 RMS(Int)= 0.00004561 Iteration 2 RMS(Cart)= 0.00006285 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 3.12D-02 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04090 0.00003 0.00024 -0.00013 0.00011 2.04101 R2 2.04089 -0.00004 -0.00024 0.00009 -0.00014 2.04074 R3 2.51557 0.00003 0.00005 -0.00002 0.00003 2.51561 R4 2.06818 -0.00010 -0.00053 0.00019 -0.00034 2.06784 R5 2.83549 0.00013 0.00067 -0.00017 0.00050 2.83599 R6 2.10109 -0.00010 -0.00050 0.00014 -0.00036 2.10073 R7 2.10280 -0.00010 -0.00066 0.00021 -0.00045 2.10235 R8 2.90114 0.00015 0.00009 0.00023 0.00031 2.90146 R9 2.09670 -0.00005 -0.00066 0.00039 -0.00027 2.09643 R10 2.10098 0.00000 0.00007 -0.00009 -0.00001 2.10096 R11 2.83547 0.00015 0.00066 -0.00031 0.00035 2.83582 R12 2.06463 0.00009 0.00031 -0.00007 0.00025 2.06488 R13 2.51631 0.00007 -0.00001 0.00007 0.00006 2.51637 R14 2.03928 0.00006 0.00030 -0.00011 0.00019 2.03947 R15 2.04042 -0.00002 0.00001 -0.00008 -0.00007 2.04035 A1 1.96981 -0.00003 -0.00119 0.00080 -0.00038 1.96943 A2 2.16603 0.00001 0.00050 -0.00025 0.00025 2.16629 A3 2.14734 0.00002 0.00069 -0.00056 0.00013 2.14747 A4 2.10491 0.00003 -0.00021 0.00023 0.00002 2.10494 A5 2.20359 -0.00005 0.00007 0.00014 0.00021 2.20380 A6 1.97457 0.00002 0.00015 -0.00038 -0.00022 1.97435 A7 1.90420 0.00001 -0.00039 -0.00012 -0.00052 1.90368 A8 1.88617 0.00002 0.00001 -0.00002 -0.00002 1.88615 A9 2.02509 -0.00010 -0.00043 0.00028 -0.00016 2.02493 A10 1.83922 -0.00002 -0.00090 0.00083 -0.00007 1.83915 A11 1.90069 0.00005 0.00083 -0.00032 0.00051 1.90120 A12 1.89950 0.00005 0.00082 -0.00057 0.00025 1.89975 A13 1.90348 0.00002 0.00064 -0.00047 0.00016 1.90364 A14 1.92091 0.00000 0.00017 -0.00025 -0.00007 1.92083 A15 1.96348 -0.00004 0.00054 -0.00014 0.00039 1.96387 A16 1.83671 0.00001 -0.00062 0.00077 0.00015 1.83686 A17 1.93446 0.00000 -0.00042 -0.00014 -0.00055 1.93390 A18 1.90062 0.00001 -0.00038 0.00029 -0.00009 1.90053 A19 2.00150 0.00003 0.00017 0.00041 0.00057 2.00207 A20 2.15703 0.00001 0.00051 -0.00066 -0.00014 2.15689 A21 2.12457 -0.00004 -0.00068 0.00025 -0.00043 2.12413 A22 2.16490 0.00002 0.00067 -0.00046 0.00021 2.16512 A23 2.14871 0.00003 0.00080 -0.00049 0.00031 2.14902 A24 1.96958 -0.00005 -0.00147 0.00095 -0.00053 1.96905 D1 -3.14114 -0.00002 -0.00041 -0.00010 -0.00050 3.14154 D2 -0.01691 -0.00001 0.00016 0.00002 0.00018 -0.01672 D3 0.00307 -0.00000 -0.00051 0.00019 -0.00032 0.00275 D4 3.12731 0.00001 0.00006 0.00031 0.00036 3.12767 D5 2.42609 -0.00000 -0.00909 -0.00341 -0.01250 2.41359 D6 -1.86580 -0.00001 -0.01035 -0.00251 -0.01286 -1.87866 D7 0.27214 -0.00001 -0.00957 -0.00308 -0.01265 0.25950 D8 -0.73175 0.00000 -0.00856 -0.00329 -0.01185 -0.74360 D9 1.25955 -0.00000 -0.00982 -0.00239 -0.01221 1.24734 D10 -2.88570 0.00000 -0.00903 -0.00297 -0.01200 -2.89770 D11 -2.90506 -0.00001 0.00239 -0.00122 0.00117 -2.90389 D12 -0.89843 0.00001 0.00210 -0.00070 0.00140 -0.89703 D13 1.22443 -0.00000 0.00210 -0.00060 0.00149 1.22592 D14 1.22235 0.00001 0.00255 -0.00100 0.00156 1.22391 D15 -3.05421 0.00003 0.00226 -0.00048 0.00179 -3.05242 D16 -0.93135 0.00002 0.00226 -0.00038 0.00188 -0.92946 D17 -0.77415 -0.00003 0.00274 -0.00151 0.00123 -0.77292 D18 1.23247 -0.00001 0.00245 -0.00099 0.00147 1.23394 D19 -2.92786 -0.00002 0.00245 -0.00089 0.00156 -2.92629 D20 -0.64008 0.00001 0.01207 0.00344 0.01551 -0.62457 D21 2.51582 0.00001 0.01188 0.00372 0.01560 2.53142 D22 -2.77640 0.00001 0.01117 0.00426 0.01543 -2.76097 D23 0.37950 0.00001 0.01098 0.00454 0.01552 0.39502 D24 1.49429 -0.00000 0.01238 0.00323 0.01561 1.50990 D25 -1.63300 -0.00001 0.01218 0.00351 0.01570 -1.61730 D26 -0.01682 -0.00001 -0.00083 0.00037 -0.00046 -0.01728 D27 3.12478 -0.00001 -0.00071 0.00006 -0.00065 3.12412 D28 3.14006 -0.00001 -0.00104 0.00067 -0.00037 3.13968 D29 -0.00153 -0.00002 -0.00092 0.00036 -0.00056 -0.00210 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.031174 0.001800 NO RMS Displacement 0.010582 0.001200 NO Predicted change in Energy=-5.737837D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977424 -1.017788 0.297420 2 1 0 -1.287469 -1.359364 1.054919 3 1 0 -2.806561 -1.693842 0.150105 4 6 0 -1.831339 0.112395 -0.390652 5 1 0 -2.566956 0.403361 -1.146697 6 6 0 -0.720987 1.109828 -0.234192 7 1 0 -0.396629 1.453167 -1.240516 8 1 0 -1.136167 2.012731 0.265889 9 6 0 0.509495 0.630597 0.549171 10 1 0 1.138192 1.507134 0.808306 11 1 0 0.195970 0.197335 1.523874 12 6 0 1.307159 -0.393537 -0.203711 13 1 0 0.711636 -1.084107 -0.805730 14 6 0 2.634435 -0.482792 -0.144126 15 1 0 3.259189 0.179012 0.435923 16 1 0 3.199950 -1.232619 -0.676782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.079916 1.799501 0.000000 4 C 1.331202 2.133435 2.122726 0.000000 5 H 2.110139 3.096998 2.477370 1.094256 0.000000 6 C 2.527448 2.842466 3.515375 1.500744 2.177007 7 H 3.312067 3.738041 4.200627 2.139704 2.412720 8 H 3.145276 3.466480 4.067223 2.127343 2.575389 9 C 2.994214 2.728517 4.069213 2.575132 3.520249 10 H 4.042685 3.763172 5.122553 3.492980 4.332260 11 H 2.775672 2.200868 3.805126 2.789732 3.848137 12 C 3.380727 3.041228 4.328819 3.184508 4.066084 13 H 2.907298 2.744850 3.696364 2.840886 3.616350 14 C 4.663735 4.193735 5.581903 4.512002 5.370743 15 H 5.373419 4.839613 6.354730 5.157629 6.041439 16 H 5.272610 4.811629 6.080677 5.215822 6.012857 6 7 8 9 10 6 C 0.000000 7 H 1.111656 0.000000 8 H 1.112515 1.768979 0.000000 9 C 1.535384 2.168101 2.167659 0.000000 10 H 2.168226 2.560519 2.392186 1.109382 0.000000 11 H 2.182716 3.093565 2.579298 1.111783 1.765048 12 C 2.524760 2.718119 3.461285 1.500650 2.159926 13 H 2.681868 2.802687 3.762067 2.194728 3.082466 14 C 3.715294 3.759968 4.540174 2.497132 2.665647 15 H 4.142134 4.218877 4.765563 2.788830 2.530060 16 H 4.588756 4.524004 5.497529 3.494722 3.736653 11 12 13 14 15 11 H 0.000000 12 C 2.137387 0.000000 13 H 2.708332 1.092686 0.000000 14 C 3.031651 1.331607 2.120484 0.000000 15 H 3.250736 2.132455 3.102772 1.079240 0.000000 16 H 3.988928 2.123796 2.496074 1.079708 1.798422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.36D-03 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 -1.946961 -1.077729 0.282218 2 1 0 -1.244047 -1.428219 1.023557 3 1 0 -2.760706 -1.768117 0.116685 4 6 0 -1.832430 0.078425 -0.367620 5 1 0 -2.579776 0.377201 -1.108972 6 6 0 -0.745156 1.096365 -0.183588 7 1 0 -0.435761 1.481489 -1.179447 8 1 0 -1.178413 1.971461 0.349501 9 6 0 0.501573 0.620458 0.575744 10 1 0 1.110903 1.502526 0.861055 11 1 0 0.204942 0.146828 1.536860 12 6 0 1.318409 -0.357952 -0.216369 13 1 0 0.735534 -1.041736 -0.838187 14 6 0 2.647801 -0.417238 -0.167598 15 1 0 3.260438 0.239256 0.431109 16 1 0 3.227481 -1.134665 -0.728881 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3088684 1.9642869 1.7193003 Leave Link 202 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.821368211 ECS= 2.823647005 EG= 0.287154943 EHC= 0.000479662 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.932649821 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9315933588 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000255 -0.000496 -0.000918 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.316768251339852E-01 DIIS: error= 9.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.316768251339852E-01 IErMin= 1 ErrMin= 9.17D-04 ErrMax= 9.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 3.89D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.11D-04 MaxDP=3.21D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314954243819727E-01 Delta-E= -0.000181400752 Rises=F Damp=F DIIS: error= 4.79D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314954243819727E-01 IErMin= 2 ErrMin= 4.79D-04 ErrMax= 4.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-06 BMatP= 3.89D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03 Coeff-Com: -0.888D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.883D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.09D-04 MaxDP=3.35D-03 DE=-1.81D-04 OVMax= 3.19D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314284119902197E-01 Delta-E= -0.000067012392 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314284119902197E-01 IErMin= 3 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 9.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.520D+00-0.118D+01 0.166D+01 Coeff: 0.520D+00-0.118D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.26D-05 MaxDP=6.23D-04 DE=-6.70D-05 OVMax= 6.12D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314265929216901E-01 Delta-E= -0.000001819069 Rises=F Damp=F DIIS: error= 8.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314265929216901E-01 IErMin= 4 ErrMin= 8.93D-06 ErrMax= 8.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D+00 0.542D+00-0.829D+00 0.152D+01 Coeff: -0.236D+00 0.542D+00-0.829D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.58D-05 DE=-1.82D-06 OVMax= 1.07D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314265446755542E-01 Delta-E= -0.000000048246 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314265446755542E-01 IErMin= 5 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00-0.269D+00 0.416D+00-0.940D+00 0.168D+01 Coeff: 0.117D+00-0.269D+00 0.416D+00-0.940D+00 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=2.22D-05 DE=-4.82D-08 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314265405254446E-01 Delta-E= -0.000000004150 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314265405254446E-01 IErMin= 6 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.114D+00-0.176D+00 0.408D+00-0.854D+00 0.156D+01 Coeff: -0.497D-01 0.114D+00-0.176D+00 0.408D+00-0.854D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.65D-07 MaxDP=4.04D-06 DE=-4.15D-09 OVMax= 5.83D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314265403708021E-01 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314265403708021E-01 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-13 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.328D-01 0.505D-01-0.118D+00 0.261D+00-0.611D+00 Coeff-Com: 0.144D+01 Coeff: 0.143D-01-0.328D-01 0.505D-01-0.118D+00 0.261D+00-0.611D+00 Coeff: 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=5.53D-07 DE=-1.55D-10 OVMax= 9.40D-07 Cycle 8 Pass 1 IDiag 3: E= 0.314265403663114E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314265403663114E-01 IErMin= 8 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-14 BMatP= 7.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.871D-02-0.134D-01 0.315D-01-0.705D-01 0.175D+00 Coeff-Com: -0.508D+00 0.138D+01 Coeff: -0.380D-02 0.871D-02-0.134D-01 0.315D-01-0.705D-01 0.175D+00 Coeff: -0.508D+00 0.138D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=1.86D-07 DE=-4.49D-12 OVMax= 1.50D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314265403661125E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.24D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314265403661125E-01 IErMin= 9 ErrMin= 9.24D-09 ErrMax= 9.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-15 BMatP= 3.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-02-0.319D-02 0.492D-02-0.116D-01 0.263D-01-0.684D-01 Coeff-Com: 0.230D+00-0.101D+01 0.183D+01 Coeff: 0.139D-02-0.319D-02 0.492D-02-0.116D-01 0.263D-01-0.684D-01 Coeff: 0.230D+00-0.101D+01 0.183D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.22D-07 DE=-1.99D-13 OVMax= 1.13D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314265403659704E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.76D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314265403659704E-01 IErMin=10 ErrMin= 2.76D-09 ErrMax= 2.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-16 BMatP= 6.10D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.521D-03-0.802D-03 0.190D-02-0.452D-02 0.132D-01 Coeff-Com: -0.569D-01 0.368D+00-0.980D+00 0.166D+01 Coeff: -0.227D-03 0.521D-03-0.802D-03 0.190D-02-0.452D-02 0.132D-01 Coeff: -0.569D-01 0.368D+00-0.980D+00 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=4.71D-08 DE=-1.42D-13 OVMax= 4.44D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314265403660E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0006 KE=-5.057531356984D+01 PE=-2.062491607157D+02 EE= 1.179243074672D+02 Leave Link 502 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.40924897D-01 2.51073086D-01 2.02319309D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014867 0.000024310 -0.000001705 2 1 0.000003145 -0.000000444 -0.000000065 3 1 0.000001526 0.000000379 -0.000002239 4 6 -0.000025118 -0.000023038 0.000006468 5 1 0.000016171 0.000006749 0.000001888 6 6 -0.000013022 0.000026861 -0.000023508 7 1 0.000002016 -0.000015209 0.000002356 8 1 0.000002328 -0.000013477 0.000010260 9 6 0.000019832 -0.000015369 0.000043647 10 1 0.000004747 0.000014842 -0.000013153 11 1 -0.000015862 0.000000199 -0.000008148 12 6 -0.000009660 0.000000365 -0.000001249 13 1 -0.000004126 -0.000011611 -0.000016376 14 6 -0.000004926 -0.000006175 -0.000004471 15 1 0.000006162 0.000004710 0.000003298 16 1 0.000001919 0.000006909 0.000002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043647 RMS 0.000013166 Leave Link 716 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025656 RMS 0.000008700 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86997D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -5.88D-07 DEPred=-5.74D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.89D-02 DXMaxT set to 6.82D-01 ITU= 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00051 0.00319 0.01751 0.01797 Eigenvalues --- 0.03127 0.03188 0.03207 0.03373 0.03651 Eigenvalues --- 0.04141 0.04923 0.05313 0.08848 0.09737 Eigenvalues --- 0.11958 0.12736 0.13196 0.15740 0.15998 Eigenvalues --- 0.16019 0.16036 0.16304 0.21598 0.21815 Eigenvalues --- 0.21945 0.22181 0.28712 0.29201 0.33289 Eigenvalues --- 0.34702 0.35179 0.35434 0.36105 0.36491 Eigenvalues --- 0.36641 0.36778 0.36849 0.37068 0.42217 Eigenvalues --- 0.63997 0.81911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.17979588D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.88D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4092205521D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.32D-11 Info= 0 Equed=N FErr= 1.27D-07 BErr= 9.20D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.83D-11 Info= 0 Equed=N FErr= 1.09D-07 BErr= 8.91D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.78D-10 Info= 0 Equed=N FErr= 7.56D-08 BErr= 9.97D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.17D-09 Info= 0 Equed=N FErr= 9.91D-09 BErr= 8.30D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.10D-09 Info= 0 Equed=N FErr= 6.48D-10 BErr= 1.22D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.69D-09 Info= 0 Equed=N FErr= 5.59D-10 BErr= 1.03D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.59D-07 Info= 0 Equed=N FErr= 2.87D-13 BErr= 9.64D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09477 -0.04160 -0.10986 0.05669 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066847 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 2.89D-03 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04101 0.00000 0.00002 -0.00001 0.00001 2.04101 R2 2.04074 -0.00000 -0.00003 0.00002 -0.00001 2.04074 R3 2.51561 -0.00002 0.00001 -0.00003 -0.00002 2.51559 R4 2.06784 -0.00001 -0.00007 0.00002 -0.00005 2.06779 R5 2.83599 -0.00001 0.00009 -0.00008 0.00001 2.83600 R6 2.10073 -0.00001 -0.00008 0.00003 -0.00005 2.10067 R7 2.10235 -0.00001 -0.00007 0.00003 -0.00004 2.10231 R8 2.90146 0.00000 0.00006 -0.00001 0.00005 2.90151 R9 2.09643 0.00001 -0.00005 0.00007 0.00002 2.09645 R10 2.10096 -0.00000 -0.00001 -0.00002 -0.00003 2.10094 R11 2.83582 0.00001 0.00006 -0.00002 0.00004 2.83586 R12 2.06488 0.00002 0.00004 0.00000 0.00004 2.06492 R13 2.51637 0.00000 0.00001 0.00001 0.00002 2.51639 R14 2.03947 0.00001 0.00003 -0.00001 0.00002 2.03949 R15 2.04035 -0.00001 -0.00001 -0.00001 -0.00002 2.04033 A1 1.96943 0.00000 -0.00005 0.00009 0.00004 1.96947 A2 2.16629 -0.00000 0.00001 -0.00003 -0.00002 2.16626 A3 2.14747 -0.00000 0.00004 -0.00006 -0.00002 2.14745 A4 2.10494 0.00003 0.00004 0.00011 0.00015 2.10508 A5 2.20380 -0.00002 -0.00008 -0.00004 -0.00012 2.20368 A6 1.97435 -0.00000 0.00004 -0.00007 -0.00003 1.97432 A7 1.90368 0.00000 0.00000 0.00001 0.00002 1.90370 A8 1.88615 0.00001 -0.00000 -0.00001 -0.00001 1.88614 A9 2.02493 -0.00002 -0.00012 -0.00000 -0.00013 2.02481 A10 1.83915 0.00001 0.00000 0.00020 0.00020 1.83934 A11 1.90120 0.00000 0.00006 -0.00006 0.00000 1.90120 A12 1.89975 -0.00000 0.00007 -0.00011 -0.00004 1.89971 A13 1.90364 -0.00000 0.00003 -0.00013 -0.00010 1.90355 A14 1.92083 -0.00001 -0.00000 -0.00009 -0.00010 1.92074 A15 1.96387 -0.00001 0.00000 -0.00004 -0.00004 1.96383 A16 1.83686 0.00001 0.00004 0.00015 0.00019 1.83705 A17 1.93390 0.00000 -0.00004 -0.00001 -0.00005 1.93385 A18 1.90053 0.00001 -0.00003 0.00013 0.00010 1.90063 A19 2.00207 0.00002 0.00005 0.00007 0.00012 2.00219 A20 2.15689 -0.00002 0.00001 -0.00011 -0.00010 2.15679 A21 2.12413 0.00000 -0.00006 0.00004 -0.00002 2.12411 A22 2.16512 -0.00000 0.00004 -0.00006 -0.00002 2.16510 A23 2.14902 0.00001 0.00006 -0.00002 0.00003 2.14905 A24 1.96905 -0.00000 -0.00009 0.00009 -0.00001 1.96904 D1 3.14154 -0.00000 -0.00008 -0.00000 -0.00008 3.14145 D2 -0.01672 -0.00000 -0.00006 0.00005 -0.00001 -0.01674 D3 0.00275 0.00000 -0.00004 0.00001 -0.00003 0.00272 D4 3.12767 0.00000 -0.00002 0.00006 0.00004 3.12771 D5 2.41359 -0.00001 0.00055 -0.00008 0.00046 2.41405 D6 -1.87866 0.00001 0.00055 0.00015 0.00069 -1.87796 D7 0.25950 -0.00000 0.00055 -0.00001 0.00054 0.26004 D8 -0.74360 -0.00000 0.00056 -0.00003 0.00053 -0.74308 D9 1.24734 0.00001 0.00056 0.00020 0.00076 1.24810 D10 -2.89770 0.00000 0.00057 0.00004 0.00061 -2.89709 D11 -2.90389 -0.00000 -0.00029 0.00007 -0.00022 -2.90411 D12 -0.89703 0.00000 -0.00022 0.00013 -0.00010 -0.89713 D13 1.22592 0.00000 -0.00026 0.00020 -0.00006 1.22586 D14 1.22391 0.00000 -0.00025 0.00010 -0.00015 1.22376 D15 -3.05242 0.00001 -0.00019 0.00016 -0.00002 -3.05244 D16 -0.92946 0.00001 -0.00022 0.00024 0.00001 -0.92945 D17 -0.77292 -0.00001 -0.00032 -0.00004 -0.00036 -0.77328 D18 1.23394 -0.00000 -0.00026 0.00002 -0.00023 1.23370 D19 -2.92629 -0.00000 -0.00030 0.00010 -0.00020 -2.92649 D20 -0.62457 0.00000 0.00118 0.00005 0.00123 -0.62334 D21 2.53142 -0.00000 0.00117 -0.00011 0.00107 2.53249 D22 -2.76097 0.00001 0.00116 0.00025 0.00142 -2.75955 D23 0.39502 0.00001 0.00116 0.00010 0.00125 0.39628 D24 1.50990 -0.00001 0.00115 -0.00000 0.00115 1.51105 D25 -1.61730 -0.00001 0.00115 -0.00016 0.00099 -1.61631 D26 -0.01728 0.00000 -0.00008 0.00013 0.00005 -0.01723 D27 3.12412 0.00000 -0.00009 0.00023 0.00013 3.12426 D28 3.13968 -0.00000 -0.00008 -0.00004 -0.00012 3.13956 D29 -0.00210 -0.00000 -0.00010 0.00006 -0.00004 -0.00214 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002890 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.089007D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977230 -1.017705 0.297775 2 1 0 -1.287290 -1.358847 1.055489 3 1 0 -2.806164 -1.694014 0.150519 4 6 0 -1.831309 0.112273 -0.390648 5 1 0 -2.566738 0.402900 -1.146967 6 6 0 -0.721145 1.109925 -0.234217 7 1 0 -0.396942 1.453403 -1.240514 8 1 0 -1.136413 2.012588 0.266174 9 6 0 0.509488 0.630675 0.548951 10 1 0 1.138171 1.507278 0.807938 11 1 0 0.196014 0.197319 1.523614 12 6 0 1.307117 -0.393308 -0.204217 13 1 0 0.711728 -1.083138 -0.807259 14 6 0 2.634329 -0.483132 -0.143837 15 1 0 3.258953 0.178001 0.437141 16 1 0 3.199925 -1.232706 -0.676740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080058 0.000000 3 H 1.079913 1.799524 0.000000 4 C 1.331191 2.133415 2.122705 0.000000 5 H 2.110194 3.097023 2.477467 1.094229 0.000000 6 C 2.527365 2.842305 3.515310 1.500749 2.176973 7 H 3.312101 3.738060 4.200662 2.139699 2.412534 8 H 3.144940 3.465885 4.066982 2.127321 2.575634 9 C 2.993996 2.728221 4.068965 2.575057 3.520111 10 H 4.042465 3.762820 5.122329 3.492916 4.332165 11 H 2.775239 2.200224 3.804682 2.789565 3.847995 12 C 3.380651 3.041393 4.328598 3.184350 4.065646 13 H 2.907898 2.746255 3.696765 2.840705 3.615529 14 C 4.663396 4.193370 5.581384 4.511911 5.370514 15 H 5.372778 4.838655 6.353915 5.157550 6.041412 16 H 5.272460 4.811614 6.080318 5.215758 6.012548 6 7 8 9 10 6 C 0.000000 7 H 1.111629 0.000000 8 H 1.112492 1.769072 0.000000 9 C 1.535412 2.168105 2.167634 0.000000 10 H 2.168186 2.560396 2.392192 1.109391 0.000000 11 H 2.182659 3.093500 2.579093 1.111769 1.765175 12 C 2.524769 2.718100 3.461278 1.500672 2.159914 13 H 2.681610 2.801945 3.761836 2.194849 3.082365 14 C 3.715536 3.760514 4.540399 2.497092 2.665726 15 H 4.142509 4.219803 4.765940 2.788723 2.530254 16 H 4.588959 4.524431 5.497714 3.494704 3.736658 11 12 13 14 15 11 H 0.000000 12 C 2.137473 0.000000 13 H 2.708966 1.092710 0.000000 14 C 3.031300 1.331617 2.120503 0.000000 15 H 3.249983 2.132463 3.102799 1.079253 0.000000 16 H 3.988735 2.123815 2.496103 1.079698 1.798419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.06D-04 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 -1.946671 -1.077854 0.282421 2 1 0 -1.243766 -1.427946 1.023963 3 1 0 -2.760146 -1.768545 0.116840 4 6 0 -1.832387 0.078188 -0.367636 5 1 0 -2.579550 0.376664 -1.109254 6 6 0 -0.745396 1.096415 -0.183484 7 1 0 -0.436173 1.481814 -1.179258 8 1 0 -1.178818 1.971159 0.350001 9 6 0 0.501508 0.620516 0.575620 10 1 0 1.110741 1.502672 0.860901 11 1 0 0.204952 0.146656 1.536631 12 6 0 1.318402 -0.357573 -0.216871 13 1 0 0.735706 -1.040556 -0.839779 14 6 0 2.647754 -0.417348 -0.167306 15 1 0 3.260215 0.238422 0.432396 16 1 0 3.227579 -1.134398 -0.728900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3083528 1.9643994 1.7194169 Leave Link 202 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.822384337 ECS= 2.823651270 EG= 0.287154201 EHC= 0.000479671 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.933669480 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9326130170 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000027 -0.000003 -0.000039 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.314275406717854E-01 DIIS: error= 7.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314275406717854E-01 IErMin= 1 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.63D-05 MaxDP=2.21D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314268048200859E-01 Delta-E= -0.000000735852 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314268048200859E-01 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D+00 0.189D+01 Coeff: -0.893D+00 0.189D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=2.18D-04 DE=-7.36D-07 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 3: E= 0.314265262555580E-01 Delta-E= -0.000000278565 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314265262555580E-01 IErMin= 3 ErrMin= 4.92D-06 ErrMax= 4.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D+00-0.117D+01 0.166D+01 Coeff: 0.512D+00-0.117D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=4.09D-05 DE=-2.79D-07 OVMax= 5.05D-05 Cycle 4 Pass 1 IDiag 3: E= 0.314265177580353E-01 Delta-E= -0.000000008498 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314265177580353E-01 IErMin= 4 ErrMin= 9.48D-07 ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D+00 0.542D+00-0.854D+00 0.155D+01 Coeff: -0.236D+00 0.542D+00-0.854D+00 0.155D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=6.88D-06 DE=-8.50D-09 OVMax= 1.24D-05 Cycle 5 Pass 1 IDiag 3: E= 0.314265174765467E-01 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314265174765467E-01 IErMin= 5 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 3.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00-0.236D+00 0.377D+00-0.842D+00 0.160D+01 Coeff: 0.103D+00-0.236D+00 0.377D+00-0.842D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.91D-06 DE=-2.81D-10 OVMax= 3.75D-06 Cycle 6 Pass 1 IDiag 3: E= 0.314265174568789E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314265174568789E-01 IErMin= 6 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.838D-01-0.134D+00 0.311D+00-0.726D+00 0.150D+01 Coeff: -0.364D-01 0.838D-01-0.134D+00 0.311D+00-0.726D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=3.68D-07 DE=-1.97D-11 OVMax= 6.30D-07 Cycle 7 Pass 1 IDiag 3: E= 0.314265174559125E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.55D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314265174559125E-01 IErMin= 7 ErrMin= 9.55D-09 ErrMax= 9.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-15 BMatP= 1.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.256D-01 0.410D-01-0.958D-01 0.233D+00-0.625D+00 Coeff-Com: 0.146D+01 Coeff: 0.111D-01-0.256D-01 0.410D-01-0.958D-01 0.233D+00-0.625D+00 Coeff: 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=6.13D-08 DE=-9.66D-13 OVMax= 7.55D-08 Cycle 8 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314265174559E-01 A.U. after 8 cycles NFock= 7 Conv=0.90D-08 -V/T= 1.0006 KE=-5.057534724873D+01 PE=-2.062511567570D+02 EE= 1.179253175062D+02 Leave Link 502 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.40947732D-01 2.51055461D-01 2.01463577D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003027 0.000009811 -0.000003072 2 1 0.000000429 -0.000001917 0.000000919 3 1 0.000000040 -0.000002349 0.000000544 4 6 -0.000010688 -0.000011158 0.000000198 5 1 0.000002794 0.000002582 -0.000000118 6 6 -0.000004169 0.000006454 -0.000006664 7 1 0.000001603 -0.000003159 -0.000002261 8 1 0.000000004 -0.000000175 0.000004312 9 6 0.000014497 -0.000012264 0.000010308 10 1 0.000004372 0.000004665 -0.000002198 11 1 -0.000002266 -0.000000158 -0.000003403 12 6 0.000000589 0.000007626 -0.000000667 13 1 -0.000000955 -0.000002503 0.000001116 14 6 -0.000013912 0.000001502 -0.000004271 15 1 0.000002648 -0.000001099 0.000002355 16 1 0.000001988 0.000002145 0.000002903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014497 RMS 0.000005323 Leave Link 716 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011079 RMS 0.000003063 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30629D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.29D-08 DEPred=-2.09D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.36D-03 DXMaxT set to 6.82D-01 ITU= 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00053 0.00327 0.01792 0.01812 Eigenvalues --- 0.03102 0.03187 0.03228 0.03372 0.03649 Eigenvalues --- 0.03961 0.04601 0.05319 0.08858 0.09713 Eigenvalues --- 0.11354 0.12688 0.13182 0.15414 0.15999 Eigenvalues --- 0.16021 0.16039 0.16208 0.20999 0.21672 Eigenvalues --- 0.21926 0.22328 0.28652 0.29248 0.34083 Eigenvalues --- 0.34777 0.35166 0.35593 0.36043 0.36553 Eigenvalues --- 0.36664 0.36759 0.36867 0.37538 0.42652 Eigenvalues --- 0.64604 0.81514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.49831106D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.29D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7754045727D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.17D-11 Info= 0 Equed=N FErr= 1.27D-07 BErr= 8.61D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.46D-10 Info= 0 Equed=N FErr= 4.08D-08 BErr= 7.35D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.71D-10 Info= 0 Equed=N FErr= 2.12D-08 BErr= 8.20D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.67D-09 Info= 0 Equed=N FErr= 9.12D-10 BErr= 6.18D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.98D-09 Info= 0 Equed=N FErr= 2.88D-10 BErr= 1.18D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.84D-08 Info= 0 Equed=N FErr= 2.12D-13 BErr= 6.15D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.42D-07 Info= 0 Equed=N FErr= 1.71D-13 BErr= 1.07D-16 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08285 -0.06832 -0.07765 0.06313 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.96D-04 DCOld= 1.00D+10 DXMaxT= 6.82D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04101 0.00000 -0.00001 0.00001 0.00001 2.04102 R2 2.04074 0.00000 0.00001 -0.00000 0.00000 2.04074 R3 2.51559 -0.00001 -0.00000 -0.00001 -0.00001 2.51558 R4 2.06779 -0.00000 0.00001 -0.00002 -0.00001 2.06779 R5 2.83600 0.00001 -0.00002 0.00004 0.00002 2.83603 R6 2.10067 0.00000 0.00001 -0.00001 0.00000 2.10068 R7 2.10231 0.00000 0.00001 -0.00001 0.00000 2.10231 R8 2.90151 0.00001 0.00000 0.00004 0.00005 2.90155 R9 2.09645 0.00001 0.00002 -0.00000 0.00002 2.09647 R10 2.10094 -0.00000 -0.00000 -0.00001 -0.00001 2.10093 R11 2.83586 -0.00001 -0.00001 -0.00001 -0.00003 2.83583 R12 2.06492 0.00000 -0.00000 0.00001 0.00001 2.06493 R13 2.51639 -0.00001 0.00000 -0.00001 -0.00001 2.51638 R14 2.03949 0.00000 -0.00001 0.00001 0.00001 2.03950 R15 2.04033 -0.00000 -0.00000 -0.00000 -0.00001 2.04033 A1 1.96947 -0.00000 0.00003 -0.00004 -0.00001 1.96945 A2 2.16626 0.00000 -0.00001 0.00002 0.00001 2.16627 A3 2.14745 0.00000 -0.00002 0.00003 0.00001 2.14746 A4 2.10508 0.00001 0.00001 0.00003 0.00004 2.10513 A5 2.20368 -0.00000 0.00001 -0.00002 -0.00002 2.20366 A6 1.97432 -0.00000 -0.00002 -0.00001 -0.00003 1.97429 A7 1.90370 -0.00000 -0.00001 -0.00002 -0.00002 1.90368 A8 1.88614 0.00000 -0.00000 0.00001 0.00000 1.88614 A9 2.02481 0.00000 0.00002 -0.00002 0.00000 2.02481 A10 1.83934 0.00000 0.00004 0.00002 0.00006 1.83940 A11 1.90120 -0.00000 -0.00002 0.00001 -0.00001 1.90119 A12 1.89971 -0.00000 -0.00003 0.00000 -0.00003 1.89968 A13 1.90355 0.00000 -0.00003 0.00002 -0.00001 1.90354 A14 1.92074 -0.00000 -0.00001 -0.00001 -0.00002 1.92072 A15 1.96383 -0.00000 -0.00001 -0.00002 -0.00003 1.96380 A16 1.83705 0.00000 0.00003 0.00003 0.00006 1.83711 A17 1.93385 -0.00000 -0.00000 -0.00002 -0.00002 1.93383 A18 1.90063 0.00000 0.00002 0.00001 0.00003 1.90066 A19 2.00219 0.00000 0.00001 0.00001 0.00003 2.00222 A20 2.15679 -0.00001 -0.00003 -0.00001 -0.00004 2.15675 A21 2.12411 0.00000 0.00001 -0.00000 0.00001 2.12412 A22 2.16510 0.00000 -0.00002 0.00002 -0.00000 2.16509 A23 2.14905 0.00000 -0.00002 0.00005 0.00003 2.14908 A24 1.96904 -0.00000 0.00004 -0.00006 -0.00003 1.96901 D1 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14143 D2 -0.01674 -0.00000 0.00001 -0.00000 0.00001 -0.01673 D3 0.00272 0.00000 0.00001 -0.00001 0.00000 0.00272 D4 3.12771 0.00000 0.00002 0.00002 0.00004 3.12776 D5 2.41405 -0.00000 -0.00021 -0.00003 -0.00024 2.41380 D6 -1.87796 0.00000 -0.00017 -0.00001 -0.00018 -1.87814 D7 0.26004 -0.00000 -0.00020 -0.00001 -0.00021 0.25982 D8 -0.74308 -0.00000 -0.00021 -0.00000 -0.00021 -0.74328 D9 1.24810 0.00000 -0.00016 0.00002 -0.00015 1.24795 D10 -2.89709 -0.00000 -0.00019 0.00001 -0.00018 -2.89727 D11 -2.90411 -0.00000 0.00001 -0.00004 -0.00004 -2.90415 D12 -0.89713 0.00000 0.00002 -0.00000 0.00002 -0.89711 D13 1.22586 0.00000 0.00003 -0.00002 0.00002 1.22588 D14 1.22376 -0.00000 0.00001 -0.00002 -0.00000 1.22376 D15 -3.05244 0.00000 0.00003 0.00002 0.00005 -3.05239 D16 -0.92945 0.00000 0.00004 0.00001 0.00005 -0.92940 D17 -0.77328 -0.00000 -0.00001 -0.00005 -0.00005 -0.77333 D18 1.23370 0.00000 0.00001 -0.00001 0.00000 1.23370 D19 -2.92649 0.00000 0.00002 -0.00002 0.00000 -2.92649 D20 -0.62334 -0.00000 0.00006 -0.00003 0.00003 -0.62331 D21 2.53249 0.00000 0.00005 0.00003 0.00008 2.53257 D22 -2.75955 0.00000 0.00010 -0.00002 0.00008 -2.75948 D23 0.39628 0.00000 0.00009 0.00004 0.00013 0.39640 D24 1.51105 -0.00000 0.00005 -0.00005 0.00000 1.51105 D25 -1.61631 -0.00000 0.00005 0.00001 0.00005 -1.61626 D26 -0.01723 0.00000 0.00003 0.00001 0.00004 -0.01719 D27 3.12426 -0.00000 0.00003 -0.00007 -0.00004 3.12422 D28 3.13956 0.00000 0.00002 0.00007 0.00009 3.13966 D29 -0.00214 -0.00000 0.00002 -0.00001 0.00001 -0.00212 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.026758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3312 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0942 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5007 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1116 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1125 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5354 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1094 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1118 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5007 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0927 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8421 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.04 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6124 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.2615 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.1202 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.074 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.0678 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.0129 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.3866 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9309 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.8454 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0652 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.0501 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.5193 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.2554 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.8014 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8981 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.7172 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.5749 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.7027 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0509 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1316 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8175 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.992 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.959 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1558 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2048 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 138.3148 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -107.5992 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.899 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -42.5752 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 71.5108 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -165.9909 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -166.3932 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.4017 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2368 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 70.1164 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -174.892 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.2536 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -44.3056 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 70.6859 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.6756 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -35.7147 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 145.101 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -158.1107 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 22.7049 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 86.5766 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -92.6077 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.9871 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0068 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8838 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 13 0.102 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977230 -1.017705 0.297775 2 1 0 -1.287290 -1.358847 1.055489 3 1 0 -2.806164 -1.694014 0.150519 4 6 0 -1.831309 0.112273 -0.390648 5 1 0 -2.566738 0.402900 -1.146967 6 6 0 -0.721145 1.109925 -0.234217 7 1 0 -0.396942 1.453403 -1.240514 8 1 0 -1.136413 2.012588 0.266174 9 6 0 0.509488 0.630675 0.548951 10 1 0 1.138171 1.507278 0.807938 11 1 0 0.196014 0.197319 1.523614 12 6 0 1.307117 -0.393308 -0.204217 13 1 0 0.711728 -1.083138 -0.807259 14 6 0 2.634329 -0.483132 -0.143837 15 1 0 3.258953 0.178001 0.437141 16 1 0 3.199925 -1.232706 -0.676740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080058 0.000000 3 H 1.079913 1.799524 0.000000 4 C 1.331191 2.133415 2.122705 0.000000 5 H 2.110194 3.097023 2.477467 1.094229 0.000000 6 C 2.527365 2.842305 3.515310 1.500749 2.176973 7 H 3.312101 3.738060 4.200662 2.139699 2.412534 8 H 3.144940 3.465885 4.066982 2.127321 2.575634 9 C 2.993996 2.728221 4.068965 2.575057 3.520111 10 H 4.042465 3.762820 5.122329 3.492916 4.332165 11 H 2.775239 2.200224 3.804682 2.789565 3.847995 12 C 3.380651 3.041393 4.328598 3.184350 4.065646 13 H 2.907898 2.746255 3.696765 2.840705 3.615529 14 C 4.663396 4.193370 5.581384 4.511911 5.370514 15 H 5.372778 4.838655 6.353915 5.157550 6.041412 16 H 5.272460 4.811614 6.080318 5.215758 6.012548 6 7 8 9 10 6 C 0.000000 7 H 1.111629 0.000000 8 H 1.112492 1.769072 0.000000 9 C 1.535412 2.168105 2.167634 0.000000 10 H 2.168186 2.560396 2.392192 1.109391 0.000000 11 H 2.182659 3.093500 2.579093 1.111769 1.765175 12 C 2.524769 2.718100 3.461278 1.500672 2.159914 13 H 2.681610 2.801945 3.761836 2.194849 3.082365 14 C 3.715536 3.760514 4.540399 2.497092 2.665726 15 H 4.142509 4.219803 4.765940 2.788723 2.530254 16 H 4.588959 4.524431 5.497714 3.494704 3.736658 11 12 13 14 15 11 H 0.000000 12 C 2.137473 0.000000 13 H 2.708966 1.092710 0.000000 14 C 3.031300 1.331617 2.120503 0.000000 15 H 3.249983 2.132463 3.102799 1.079253 0.000000 16 H 3.988735 2.123815 2.496103 1.079698 1.798419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.83D-16 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 -1.946671 -1.077854 0.282421 2 1 0 -1.243766 -1.427946 1.023963 3 1 0 -2.760146 -1.768545 0.116840 4 6 0 -1.832387 0.078188 -0.367636 5 1 0 -2.579550 0.376664 -1.109254 6 6 0 -0.745396 1.096415 -0.183484 7 1 0 -0.436173 1.481814 -1.179258 8 1 0 -1.178818 1.971159 0.350001 9 6 0 0.501508 0.620516 0.575620 10 1 0 1.110741 1.502672 0.860901 11 1 0 0.204952 0.146656 1.536631 12 6 0 1.318402 -0.357573 -0.216871 13 1 0 0.735706 -1.040556 -0.839779 14 6 0 2.647754 -0.417348 -0.167306 15 1 0 3.260215 0.238422 0.432396 16 1 0 3.227579 -1.134398 -0.728900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3083528 1.9643994 1.7194169 Leave Link 202 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) Virtual (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 -- -1.05720 -0.98761 -0.91952 -0.82811 -0.72474 Alpha occ. eigenvalues -- -0.68579 -0.60790 -0.56324 -0.55710 -0.53579 Alpha occ. eigenvalues -- -0.49567 -0.46934 -0.45791 -0.43576 -0.42452 Alpha occ. eigenvalues -- -0.37077 -0.36695 Alpha virt. eigenvalues -- 0.04638 0.04892 0.14742 0.15663 0.16389 Alpha virt. eigenvalues -- 0.20021 0.20633 0.20978 0.21728 0.22042 Alpha virt. eigenvalues -- 0.22566 0.22845 0.22965 0.23884 0.24201 Alpha virt. eigenvalues -- 0.24794 0.24857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.375242 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844738 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075178 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277811 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853245 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854726 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.276523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858760 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848492 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.859909 0.000000 0.000000 0.000000 14 C 0.000000 4.395661 0.000000 0.000000 15 H 0.000000 0.000000 0.848391 0.000000 16 H 0.000000 0.000000 0.000000 0.847447 Mulliken charges: 1 1 C -0.375242 2 H 0.155262 3 H 0.149693 4 C -0.075178 5 H 0.127844 6 C -0.277811 7 H 0.146755 8 H 0.145274 9 C -0.276523 10 H 0.141240 11 H 0.151508 12 C -0.061413 13 H 0.140091 14 C -0.395661 15 H 0.151609 16 H 0.152553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070287 4 C 0.052666 6 C 0.014218 9 C 0.016225 12 C 0.078677 14 C -0.091499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3583 Y= 0.6381 Z= 0.0512 Tot= 0.7336 N-N= 1.389326130170D+02 E-N=-2.062511567882D+02 KE=-5.057534724873D+01 Leave Link 601 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-137-3-1\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene gauche5 pm6\\0,1\C,-1.9772296904,-1.0177049763,0.2 977753262\H,-1.2872900865,-1.3588469709,1.0554888204\H,-2.8061641468,- 1.6940143319,0.1505187188\C,-1.8313090638,0.1122725207,-0.3906482666\H ,-2.566738207,0.4029003545,-1.1469667272\C,-0.7211451642,1.1099254593, -0.2342168383\H,-0.3969417855,1.4534026271,-1.2405138301\H,-1.13641346 59,2.0125881496,0.26617396\C,0.5094878807,0.6306748061,0.548950809\H,1 .1381708819,1.507277777,0.8079380425\H,0.1960142355,0.1973189027,1.523 6138089\C,1.3071172214,-0.3933080626,-0.2042171584\H,0.7117275435,-1.0 831384139,-0.8072589384\C,2.6343288425,-0.4831316491,-0.1438367796\H,3 .258952972,0.1780011929,0.437140599\H,3.1999250328,-1.2327063852,-0.67 67395463\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0314265\RMSD=9.033e- 09\RMSF=5.323e-06\Dipole=-0.1349616,0.2548992,0.0106191\PG=C01 [X(C6H1 0)]\\@ The archive entry for this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Leave Link 9999 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 Job cpu time: 0 days 0 hours 2 minutes 59.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:37:12 2020. (Enter /apps/gaussian/g16-c01-avx/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,38=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; Leave Link 1 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_gauche5.chk" --------------------- hexadiene gauche5 pm6 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.9772296904,-1.0177049763,0.2977753262 H,0,-1.2872900865,-1.3588469709,1.0554888204 H,0,-2.8061641468,-1.6940143319,0.1505187188 C,0,-1.8313090638,0.1122725207,-0.3906482666 H,0,-2.566738207,0.4029003545,-1.1469667272 C,0,-0.7211451642,1.1099254593,-0.2342168383 H,0,-0.3969417855,1.4534026271,-1.2405138301 H,0,-1.1364134659,2.0125881496,0.26617396 C,0,0.5094878807,0.6306748061,0.548950809 H,0,1.1381708819,1.507277777,0.8079380425 H,0,0.1960142355,0.1973189027,1.5236138089 C,0,1.3071172214,-0.3933080626,-0.2042171584 H,0,0.7117275435,-1.0831384139,-0.8072589384 C,0,2.6343288425,-0.4831316491,-0.1438367796 H,0,3.258952972,0.1780011929,0.437140599 H,0,3.1999250328,-1.2327063852,-0.6767395463 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 12 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 1 0 1 1 0 1 AtZEff= 3.9000000 1.0000000 1.0000000 3.9000000 1.0000000 3.9000000 1.0000000 1.0000000 3.9000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 AtZEff= 1.0000000 3.9000000 1.0000000 3.9000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 8.4 elap: 0.4 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0799 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3312 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5007 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1116 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1125 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5354 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1094 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1118 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5007 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3316 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8421 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1177 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.04 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.6124 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 126.2615 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.1202 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.074 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 108.0678 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 116.0129 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.3866 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.9309 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.8454 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.0652 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 110.0501 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.5193 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.2554 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.8014 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.8981 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.7172 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.5749 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.7027 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 124.0509 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.1316 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8175 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.992 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.959 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1558 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2048 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 138.3148 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -107.5992 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 14.899 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -42.5752 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 71.5108 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -165.9909 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -166.3932 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -51.4017 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 70.2368 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 70.1164 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -174.892 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -53.2536 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -44.3056 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 70.6859 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -167.6756 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -35.7147 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 145.101 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -158.1107 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 22.7049 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 86.5766 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -92.6077 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.9871 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.0068 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.8838 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.1224 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 Leave Link 103 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977230 -1.017705 0.297775 2 1 0 -1.287290 -1.358847 1.055489 3 1 0 -2.806164 -1.694014 0.150519 4 6 0 -1.831309 0.112273 -0.390648 5 1 0 -2.566738 0.402900 -1.146967 6 6 0 -0.721145 1.109925 -0.234217 7 1 0 -0.396942 1.453403 -1.240514 8 1 0 -1.136413 2.012588 0.266174 9 6 0 0.509488 0.630675 0.548951 10 1 0 1.138171 1.507278 0.807938 11 1 0 0.196014 0.197319 1.523614 12 6 0 1.307117 -0.393308 -0.204217 13 1 0 0.711728 -1.083138 -0.807259 14 6 0 2.634329 -0.483132 -0.143837 15 1 0 3.258953 0.178001 0.437141 16 1 0 3.199925 -1.232706 -0.676740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080058 0.000000 3 H 1.079913 1.799524 0.000000 4 C 1.331191 2.133415 2.122705 0.000000 5 H 2.110194 3.097023 2.477467 1.094229 0.000000 6 C 2.527365 2.842305 3.515310 1.500749 2.176973 7 H 3.312101 3.738060 4.200662 2.139699 2.412534 8 H 3.144940 3.465885 4.066982 2.127321 2.575634 9 C 2.993996 2.728221 4.068965 2.575057 3.520111 10 H 4.042465 3.762820 5.122329 3.492916 4.332165 11 H 2.775239 2.200224 3.804682 2.789565 3.847995 12 C 3.380651 3.041393 4.328598 3.184350 4.065646 13 H 2.907898 2.746255 3.696765 2.840705 3.615529 14 C 4.663396 4.193370 5.581384 4.511911 5.370514 15 H 5.372778 4.838655 6.353915 5.157550 6.041412 16 H 5.272460 4.811614 6.080318 5.215758 6.012548 6 7 8 9 10 6 C 0.000000 7 H 1.111629 0.000000 8 H 1.112492 1.769072 0.000000 9 C 1.535412 2.168105 2.167634 0.000000 10 H 2.168186 2.560396 2.392192 1.109391 0.000000 11 H 2.182659 3.093500 2.579093 1.111769 1.765175 12 C 2.524769 2.718100 3.461278 1.500672 2.159914 13 H 2.681610 2.801945 3.761836 2.194849 3.082365 14 C 3.715536 3.760514 4.540399 2.497092 2.665726 15 H 4.142509 4.219803 4.765940 2.788723 2.530254 16 H 4.588959 4.524431 5.497714 3.494704 3.736658 11 12 13 14 15 11 H 0.000000 12 C 2.137473 0.000000 13 H 2.708966 1.092710 0.000000 14 C 3.031300 1.331617 2.120503 0.000000 15 H 3.249983 2.132463 3.102799 1.079253 0.000000 16 H 3.988735 2.123815 2.496103 1.079698 1.798419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.10D-16 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 -1.946671 -1.077854 0.282421 2 1 0 -1.243766 -1.427946 1.023963 3 1 0 -2.760146 -1.768545 0.116840 4 6 0 -1.832387 0.078188 -0.367636 5 1 0 -2.579550 0.376664 -1.109254 6 6 0 -0.745396 1.096415 -0.183484 7 1 0 -0.436173 1.481814 -1.179258 8 1 0 -1.178818 1.971159 0.350001 9 6 0 0.501508 0.620516 0.575620 10 1 0 1.110741 1.502672 0.860901 11 1 0 0.204952 0.146656 1.536631 12 6 0 1.318402 -0.357573 -0.216871 13 1 0 0.735706 -1.040556 -0.839779 14 6 0 2.647754 -0.417348 -0.167306 15 1 0 3.260215 0.238422 0.432396 16 1 0 3.227579 -1.134398 -0.728900 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3083528 1.9643994 1.7194169 Leave Link 202 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.822384337 ECS= 2.823651270 EG= 0.287154201 EHC= 0.000479671 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.933669480 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9326130170 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche5.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.314265174559978E-01 DIIS: error= 1.43D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314265174559978E-01 IErMin= 1 ErrMin= 1.43D-09 ErrMax= 1.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-16 BMatP= 1.76D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.54D-10 MaxDP=7.30D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314265174560E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0006 KE=-5.057534726472D+01 PE=-2.062511567722D+02 EE= 1.179253175373D+02 Leave Link 502 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l801.exe) Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Leave Link 801 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Leave Link 1101 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 1.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8126403340. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Leave Link 1110 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep J ints in memory in canonical form, NReq=863993. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8126464000 using IRadAn= 1. Solving linear equations separately, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.50D-01 Max=2.58D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.96D-02 Max=1.34D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.78D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.80D-04 Max=3.49D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.15D-04 Max=5.01D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.54D-05 Max=1.35D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.27D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=4.06D-07 Max=2.86D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=4.75D-08 Max=1.84D-07 NDo= 11 LinEq1: Iter= 9 NonCon= 0 RMS=7.45D-09 Max=3.23D-08 NDo= 3 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.67 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. Leave Link 1002 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) Virtual (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 -- -1.05720 -0.98761 -0.91952 -0.82811 -0.72474 Alpha occ. eigenvalues -- -0.68579 -0.60790 -0.56324 -0.55710 -0.53579 Alpha occ. eigenvalues -- -0.49567 -0.46934 -0.45791 -0.43576 -0.42452 Alpha occ. eigenvalues -- -0.37077 -0.36695 Alpha virt. eigenvalues -- 0.04638 0.04892 0.14742 0.15663 0.16389 Alpha virt. eigenvalues -- 0.20021 0.20633 0.20978 0.21728 0.22042 Alpha virt. eigenvalues -- 0.22566 0.22845 0.22965 0.23884 0.24201 Alpha virt. eigenvalues -- 0.24794 0.24857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.375242 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844738 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075178 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277811 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853245 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854726 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.276523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858760 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848492 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.859909 0.000000 0.000000 0.000000 14 C 0.000000 4.395661 0.000000 0.000000 15 H 0.000000 0.000000 0.848391 0.000000 16 H 0.000000 0.000000 0.000000 0.847447 Mulliken charges: 1 1 C -0.375242 2 H 0.155262 3 H 0.149693 4 C -0.075178 5 H 0.127844 6 C -0.277811 7 H 0.146755 8 H 0.145274 9 C -0.276523 10 H 0.141240 11 H 0.151508 12 C -0.061413 13 H 0.140091 14 C -0.395661 15 H 0.151609 16 H 0.152553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070287 4 C 0.052666 6 C 0.014218 9 C 0.016225 12 C 0.078677 14 C -0.091499 APT charges: 1 1 C -0.507588 2 H 0.187276 3 H 0.189190 4 C 0.040865 5 H 0.124617 6 C -0.339608 7 H 0.152844 8 H 0.146282 9 C -0.309009 10 H 0.132636 11 H 0.138102 12 C 0.069403 13 H 0.129912 14 C -0.526186 15 H 0.182552 16 H 0.188702 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.131122 4 C 0.165481 6 C -0.040481 9 C -0.038272 12 C 0.199315 14 C -0.154932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3583 Y= 0.6381 Z= 0.0512 Tot= 0.7336 N-N= 1.389326130170D+02 E-N=-2.062511567747D+02 KE=-5.057534726472D+01 Exact polarizability: 59.954 2.605 46.597 0.980 -5.455 30.466 Approx polarizability: 38.035 1.698 32.767 1.512 -4.847 21.653 Leave Link 601 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Thu Oct 1 10:37:14 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:14 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:14 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.40947761D-01 2.51055460D-01 2.01463622D-02 Polarizability= 5.99538650D+01 2.60458587D+00 4.65974054D+01 9.80484000D-01-5.45521754D+00 3.04655542D+01 HyperPolar =-7.05438788D+00-3.55695871D+01-1.62164154D+01 -8.87612198D+00-1.68410332D+01 8.37844982D+00 -7.35770988D+00 9.12306370D+00 3.81577597D+00 -3.95124605D+00 Full mass-weighted force constant matrix: Low frequencies --- -1.5452 -0.8800 -0.2273 0.2742 0.4705 2.1104 Low frequencies --- 26.2971 58.3200 89.3910 Diagonal vibrational polarizability: 5.1795667 10.9698683 8.0262410 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 -- 26.2953 58.3197 89.3910 Red. masses -- 2.1580 1.7318 2.4843 Frc consts -- 0.0009 0.0035 0.0117 IR Inten -- 0.1897 0.1286 0.0976 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 -0.06 0.01 -0.02 -0.08 0.16 -0.05 -0.08 2 1 0.34 -0.19 -0.30 0.18 -0.21 -0.33 0.13 0.00 -0.03 3 1 0.10 -0.07 0.04 -0.09 0.07 0.02 0.24 -0.13 -0.16 4 6 -0.07 0.04 0.11 -0.08 0.08 0.09 0.09 -0.03 -0.05 5 1 -0.27 0.14 0.36 -0.26 0.26 0.34 0.12 -0.09 -0.10 6 6 -0.04 0.03 -0.02 0.05 -0.03 -0.07 -0.02 0.07 0.06 7 1 -0.11 -0.04 -0.07 0.10 -0.25 -0.15 -0.04 0.18 0.09 8 1 0.01 0.07 -0.05 0.15 0.12 -0.24 -0.12 -0.01 0.12 9 6 0.01 0.08 -0.08 -0.01 -0.03 0.03 0.02 0.13 0.03 10 1 0.01 0.10 -0.14 -0.01 -0.04 0.03 0.09 0.15 -0.18 11 1 0.06 0.11 -0.05 -0.09 0.01 0.03 0.07 0.32 0.14 12 6 -0.01 0.06 -0.08 0.01 -0.08 0.11 -0.12 -0.06 0.13 13 1 0.00 0.22 -0.26 0.01 -0.26 0.30 -0.23 -0.20 0.38 14 6 -0.02 -0.13 0.13 0.02 0.08 -0.05 -0.12 -0.07 -0.08 15 1 -0.03 -0.29 0.31 0.02 0.27 -0.24 -0.00 0.06 -0.34 16 1 -0.03 -0.13 0.13 0.04 0.05 0.01 -0.23 -0.22 -0.02 4 5 6 A A A Frequencies -- 241.3958 311.2783 421.9568 Red. masses -- 2.2816 2.1889 2.5403 Frc consts -- 0.0783 0.1250 0.2665 IR Inten -- 0.8335 2.4058 1.5668 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.06 0.07 -0.09 -0.06 -0.02 0.06 0.06 0.01 2 1 0.27 0.19 0.06 -0.14 -0.18 -0.03 0.20 0.27 -0.02 3 1 0.26 -0.04 0.18 -0.18 0.05 -0.05 0.18 -0.11 0.16 4 6 0.05 0.02 -0.03 0.04 -0.06 0.02 -0.15 0.03 -0.08 5 1 0.02 -0.07 -0.02 0.04 0.00 0.02 -0.17 -0.03 -0.06 6 6 0.05 0.03 -0.09 0.07 -0.07 -0.06 -0.13 0.00 0.00 7 1 0.19 -0.11 -0.10 0.18 -0.32 -0.13 -0.13 0.12 0.06 8 1 0.08 0.13 -0.24 0.03 0.08 -0.34 -0.14 -0.07 0.12 9 6 -0.12 -0.11 0.10 0.02 0.11 0.14 -0.08 -0.02 0.01 10 1 -0.12 -0.21 0.39 -0.05 0.14 0.16 -0.21 0.01 0.18 11 1 -0.31 -0.29 -0.05 -0.02 0.09 0.12 -0.16 -0.15 -0.07 12 6 -0.09 0.01 -0.03 0.00 0.17 0.06 0.15 0.08 0.11 13 1 -0.07 0.12 -0.17 -0.09 0.34 -0.06 0.13 0.00 0.18 14 6 -0.10 0.01 -0.02 -0.01 -0.07 -0.09 0.15 -0.11 -0.06 15 1 -0.12 -0.10 0.13 0.20 -0.35 -0.00 0.41 -0.18 -0.27 16 1 -0.08 0.13 -0.15 -0.23 -0.06 -0.33 -0.11 -0.30 -0.11 7 8 9 A A A Frequencies -- 521.7625 552.3019 609.3070 Red. masses -- 1.5170 1.2067 1.6864 Frc consts -- 0.2433 0.2169 0.3689 IR Inten -- 5.6081 12.0297 2.6063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.00 -0.02 -0.00 0.03 0.01 0.03 -0.02 2 1 -0.29 -0.12 0.21 0.20 -0.29 -0.32 0.09 0.23 0.02 3 1 0.06 -0.08 -0.38 -0.37 0.32 0.42 0.14 -0.12 0.06 4 6 0.07 0.00 0.12 0.09 -0.05 -0.05 -0.08 0.02 -0.05 5 1 0.13 -0.09 -0.01 -0.05 0.06 0.13 -0.03 0.06 -0.06 6 6 -0.01 0.11 -0.03 0.02 0.02 -0.02 0.04 -0.12 0.06 7 1 -0.05 -0.01 -0.09 -0.02 0.27 0.08 0.14 -0.26 0.02 8 1 0.05 0.18 -0.11 -0.13 -0.15 0.16 0.07 -0.03 -0.08 9 6 -0.05 -0.00 -0.05 -0.02 0.01 -0.01 0.07 0.01 0.07 10 1 -0.09 -0.10 0.28 -0.05 -0.03 0.17 0.00 0.04 0.08 11 1 -0.21 -0.26 -0.21 -0.10 -0.13 -0.09 0.23 -0.11 0.06 12 6 0.02 0.05 -0.04 -0.01 0.04 -0.02 -0.03 0.09 -0.11 13 1 0.02 -0.10 0.11 -0.02 -0.02 0.06 -0.08 -0.00 0.04 14 6 0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.05 -0.00 0.03 15 1 0.08 0.17 -0.27 0.02 0.11 -0.15 -0.06 0.33 -0.32 16 1 -0.04 -0.31 0.30 -0.05 -0.18 0.18 -0.04 -0.39 0.53 10 11 12 A A A Frequencies -- 844.1427 872.1429 930.3997 Red. masses -- 1.4777 1.5286 1.3797 Frc consts -- 0.6204 0.6850 0.7037 IR Inten -- 31.2103 5.7391 12.2875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.04 -0.04 -0.02 0.02 0.01 -0.02 2 1 -0.06 0.19 0.15 0.18 0.09 -0.14 0.06 -0.04 -0.08 3 1 0.19 -0.24 -0.11 -0.05 -0.09 0.33 -0.08 0.11 0.08 4 6 -0.05 -0.01 0.00 -0.05 -0.03 -0.02 0.00 0.03 0.02 5 1 -0.18 0.16 0.22 0.10 -0.12 -0.21 0.21 -0.07 -0.22 6 6 0.09 -0.06 -0.09 -0.04 0.09 0.06 0.01 -0.06 0.06 7 1 -0.14 0.33 0.02 0.02 -0.20 -0.05 -0.04 -0.18 -0.03 8 1 0.02 -0.31 0.33 -0.03 0.23 -0.23 0.15 0.04 0.00 9 6 0.10 0.06 -0.03 0.08 0.10 0.02 0.01 -0.02 -0.10 10 1 0.02 -0.04 0.37 0.07 -0.05 0.38 -0.06 0.00 0.00 11 1 -0.19 -0.20 -0.21 -0.08 -0.22 -0.17 0.13 -0.21 -0.13 12 6 -0.03 0.02 0.03 0.02 -0.05 -0.03 -0.02 0.07 -0.02 13 1 -0.12 -0.04 0.17 -0.12 -0.14 0.22 0.04 -0.39 0.40 14 6 -0.04 0.01 0.01 0.02 -0.05 -0.03 -0.04 0.05 0.07 15 1 -0.06 -0.05 0.09 -0.24 0.03 0.19 0.25 -0.27 0.07 16 1 -0.04 0.11 -0.11 0.32 0.22 -0.03 -0.38 0.03 -0.30 13 14 15 A A A Frequencies -- 945.6589 977.0530 1019.1824 Red. masses -- 1.3702 1.4040 1.6293 Frc consts -- 0.7219 0.7897 0.9972 IR Inten -- 10.1125 3.6959 23.2026 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.03 -0.07 -0.03 -0.00 -0.06 -0.05 -0.02 2 1 -0.21 -0.18 0.13 -0.02 0.30 0.14 0.16 0.13 -0.10 3 1 -0.05 0.25 -0.34 0.13 -0.26 0.13 0.10 -0.25 0.19 4 6 0.05 0.01 -0.03 0.08 -0.07 -0.08 -0.01 0.02 0.07 5 1 -0.21 0.10 0.25 -0.31 0.39 0.49 0.18 -0.06 -0.16 6 6 -0.05 -0.07 0.01 -0.00 0.08 0.05 0.07 0.04 -0.08 7 1 0.05 -0.07 0.03 0.17 -0.07 0.03 0.11 0.31 0.07 8 1 -0.19 -0.08 -0.07 -0.09 0.16 -0.20 0.05 -0.07 0.13 9 6 -0.04 0.03 0.03 -0.02 -0.02 -0.01 -0.08 -0.06 0.07 10 1 -0.22 0.15 0.01 0.10 -0.06 -0.09 -0.05 0.06 -0.26 11 1 0.13 -0.10 0.01 0.08 0.00 0.03 0.04 0.25 0.22 12 6 0.02 0.03 -0.06 0.00 0.00 -0.04 0.02 0.08 -0.08 13 1 -0.11 -0.25 0.38 0.09 -0.19 0.09 -0.04 -0.31 0.41 14 6 0.02 -0.07 -0.03 0.00 0.03 0.03 0.02 -0.03 -0.04 15 1 -0.23 0.00 0.20 0.17 -0.12 -0.01 -0.12 -0.12 0.23 16 1 0.29 0.18 -0.01 -0.16 -0.03 -0.09 0.17 -0.01 0.12 16 17 18 A A A Frequencies -- 1039.3075 1040.5468 1048.1223 Red. masses -- 1.3358 1.3514 1.9408 Frc consts -- 0.8501 0.8621 1.2562 IR Inten -- 114.7509 76.7132 6.6231 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.07 0.05 -0.06 -0.10 -0.07 0.03 -0.02 2 1 -0.25 0.19 0.33 -0.25 0.33 0.38 0.27 0.27 -0.18 3 1 -0.23 0.22 0.27 -0.25 0.18 0.41 0.18 -0.22 0.09 4 6 -0.01 0.01 0.01 0.00 0.02 0.04 0.13 0.02 0.05 5 1 -0.04 0.03 0.05 0.04 0.07 0.02 0.31 0.39 0.00 6 6 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.03 -0.11 0.09 7 1 -0.05 -0.03 -0.01 -0.04 0.03 -0.00 -0.15 -0.20 -0.04 8 1 0.03 0.00 0.02 0.05 -0.02 0.05 0.04 -0.03 0.01 9 6 0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.11 0.04 -0.11 10 1 0.01 -0.01 0.03 -0.09 0.06 -0.06 -0.34 0.18 -0.02 11 1 -0.06 -0.01 -0.03 0.02 0.02 0.02 -0.13 -0.06 -0.13 12 6 -0.00 -0.02 0.03 0.00 0.03 -0.01 0.00 -0.00 0.08 13 1 -0.02 0.00 0.02 -0.02 0.06 -0.03 -0.01 0.17 -0.12 14 6 0.01 0.08 -0.10 -0.00 -0.08 0.06 0.00 -0.03 -0.06 15 1 -0.04 -0.35 0.42 -0.04 0.31 -0.31 -0.20 0.05 0.10 16 1 -0.03 -0.34 0.40 0.10 0.28 -0.27 0.18 0.00 0.13 19 20 21 A A A Frequencies -- 1122.2967 1129.1326 1183.8240 Red. masses -- 1.1987 1.2445 1.6921 Frc consts -- 0.8896 0.9348 1.3972 IR Inten -- 1.8709 1.5790 0.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.02 -0.02 0.01 0.03 -0.04 0.04 2 1 -0.03 -0.08 0.00 -0.01 -0.05 -0.01 -0.13 -0.24 0.07 3 1 -0.02 0.04 -0.04 0.01 -0.06 0.03 -0.01 -0.01 -0.01 4 6 0.01 -0.04 -0.07 -0.00 -0.02 -0.03 -0.10 -0.02 -0.04 5 1 -0.12 0.01 0.08 -0.12 -0.12 0.05 -0.05 -0.01 -0.05 6 6 -0.00 0.01 0.04 -0.00 0.07 -0.03 0.10 0.00 0.09 7 1 -0.40 -0.19 -0.17 0.03 0.10 -0.00 0.77 0.11 0.32 8 1 0.61 0.17 0.23 0.36 0.17 0.07 0.10 0.06 -0.03 9 6 0.00 -0.04 -0.01 0.03 -0.06 -0.02 -0.06 0.02 -0.13 10 1 0.19 -0.14 -0.05 -0.34 0.24 -0.11 0.06 -0.05 -0.09 11 1 -0.31 0.26 0.05 0.59 -0.40 -0.02 -0.24 0.08 -0.13 12 6 0.00 0.08 0.01 -0.00 0.02 0.09 0.00 0.05 0.05 13 1 -0.06 0.01 0.13 -0.14 0.19 0.01 0.02 0.06 0.00 14 6 -0.00 -0.03 -0.01 -0.02 -0.00 -0.02 -0.01 -0.03 -0.02 15 1 -0.11 0.06 0.02 -0.14 0.05 0.06 -0.13 0.06 0.03 16 1 0.10 0.04 0.03 0.01 0.00 0.03 0.08 0.04 0.01 22 23 24 A A A Frequencies -- 1231.0080 1257.6820 1262.7783 Red. masses -- 1.5006 1.1170 1.1553 Frc consts -- 1.3397 1.0409 1.0854 IR Inten -- 0.9167 33.8433 30.6830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 2 1 0.05 0.09 -0.02 0.01 0.02 0.00 -0.00 0.01 0.00 3 1 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.01 0.02 -0.02 4 6 0.03 0.01 0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.00 5 1 0.04 0.01 0.00 0.03 0.05 -0.01 0.00 0.00 -0.01 6 6 -0.05 0.02 -0.02 -0.00 -0.08 0.02 0.02 0.05 -0.01 7 1 0.04 -0.17 -0.06 -0.26 0.55 0.16 0.02 -0.27 -0.13 8 1 -0.45 -0.16 -0.08 0.03 0.30 -0.55 -0.16 -0.18 0.20 9 6 0.07 -0.11 -0.04 -0.00 -0.03 -0.04 -0.03 -0.02 -0.07 10 1 0.49 -0.29 -0.32 0.14 -0.20 0.24 0.03 -0.22 0.51 11 1 -0.03 -0.20 -0.11 0.19 0.15 0.12 0.45 0.30 0.26 12 6 0.01 0.11 0.09 -0.00 0.03 0.02 -0.01 0.04 0.04 13 1 -0.24 0.21 0.18 -0.04 0.03 0.04 0.30 -0.13 -0.09 14 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 15 1 -0.19 0.10 0.07 -0.04 0.02 0.02 -0.12 0.03 0.03 16 1 0.03 0.02 0.02 0.02 0.01 0.01 0.03 0.01 0.01 25 26 27 A A A Frequencies -- 1279.4179 1284.4613 1302.5899 Red. masses -- 1.2883 1.1555 1.3815 Frc consts -- 1.2425 1.1233 1.3811 IR Inten -- 7.3404 4.0436 14.7968 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.05 -0.01 0.01 -0.01 0.02 -0.01 0.02 2 1 -0.14 -0.28 0.08 0.04 0.08 -0.02 -0.05 -0.10 0.04 3 1 0.02 -0.03 0.03 -0.02 0.02 -0.03 0.01 -0.02 0.03 4 6 -0.08 -0.03 -0.04 0.01 0.01 0.01 -0.02 -0.01 -0.01 5 1 0.35 0.64 -0.16 -0.14 -0.24 0.05 0.21 0.38 -0.07 6 6 0.06 0.04 -0.01 0.02 -0.02 0.01 -0.07 0.03 -0.02 7 1 -0.28 -0.01 -0.12 -0.10 0.10 0.01 0.05 0.04 0.03 8 1 -0.06 -0.03 -0.01 0.05 0.04 -0.06 -0.07 0.05 -0.09 9 6 -0.06 0.04 0.04 -0.01 0.05 0.05 0.14 -0.08 0.01 10 1 0.19 -0.06 -0.18 0.19 -0.00 -0.24 -0.36 0.24 0.03 11 1 0.20 -0.28 -0.04 -0.02 -0.30 -0.12 -0.28 0.21 0.02 12 6 -0.01 -0.01 0.00 -0.02 0.04 0.04 0.02 0.03 0.01 13 1 0.06 -0.02 -0.02 0.69 -0.33 -0.22 0.28 -0.14 -0.07 14 6 0.00 -0.00 -0.00 -0.03 -0.04 -0.03 -0.01 -0.01 -0.01 15 1 0.06 -0.04 -0.02 -0.18 0.06 0.04 -0.36 0.19 0.13 16 1 0.08 0.03 0.03 0.02 0.00 -0.00 -0.31 -0.14 -0.13 28 29 30 A A A Frequencies -- 1331.3264 1340.0407 1348.9815 Red. masses -- 1.3423 1.2673 1.4250 Frc consts -- 1.4017 1.3408 1.5279 IR Inten -- 25.9389 13.3044 3.8218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.03 0.00 -0.05 0.03 0.00 -0.02 0.02 2 1 -0.24 -0.31 0.03 0.32 0.43 -0.05 0.13 0.17 -0.01 3 1 0.16 -0.23 0.27 -0.25 0.35 -0.42 -0.12 0.16 -0.19 4 6 -0.01 0.03 -0.03 -0.05 -0.05 -0.00 -0.05 -0.03 -0.01 5 1 -0.21 -0.32 0.04 -0.00 -0.00 -0.00 -0.05 -0.06 -0.00 6 6 0.14 0.02 0.07 0.08 0.03 0.02 0.10 0.06 0.05 7 1 -0.38 -0.07 -0.14 -0.09 -0.00 -0.04 -0.23 -0.02 -0.08 8 1 -0.32 -0.06 -0.16 -0.04 -0.01 -0.01 -0.29 -0.02 -0.18 9 6 -0.03 -0.01 -0.01 -0.05 0.02 0.01 0.07 -0.08 -0.02 10 1 -0.13 0.09 -0.06 -0.00 0.01 -0.05 -0.32 0.23 -0.07 11 1 -0.04 0.03 0.01 0.03 -0.04 0.00 -0.17 0.08 -0.01 12 6 0.03 -0.01 -0.01 0.04 -0.03 -0.02 -0.04 0.04 0.02 13 1 -0.10 0.06 0.04 -0.12 0.06 0.04 0.08 -0.05 -0.03 14 6 0.03 0.00 0.01 0.04 0.00 0.01 -0.06 -0.00 -0.01 15 1 -0.21 0.14 0.10 -0.27 0.18 0.13 0.35 -0.23 -0.17 16 1 -0.25 -0.12 -0.12 -0.32 -0.17 -0.17 0.40 0.21 0.21 31 32 33 A A A Frequencies -- 1790.4579 1798.7980 2660.2192 Red. masses -- 8.8357 8.5581 1.0795 Frc consts -- 16.6886 16.3152 4.5009 IR Inten -- 21.1600 15.4947 21.7482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.05 -0.47 0.26 -0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 0.23 -0.05 0.20 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.22 -0.16 -0.06 0.00 0.00 0.00 4 6 0.00 0.01 -0.00 0.12 0.56 -0.26 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.21 0.01 -0.17 -0.01 0.01 -0.01 6 6 -0.01 0.00 0.00 -0.04 -0.06 0.01 0.03 -0.02 -0.05 7 1 -0.00 -0.00 0.00 -0.13 -0.10 -0.12 -0.15 -0.22 0.50 8 1 -0.00 0.02 0.02 -0.14 -0.02 0.01 -0.19 0.42 0.23 9 6 -0.05 0.03 0.03 0.01 0.00 -0.00 -0.02 -0.04 0.02 10 1 0.07 -0.06 0.00 0.02 -0.02 0.02 0.20 0.29 0.12 11 1 0.01 0.09 -0.00 -0.00 0.00 0.00 0.13 0.20 -0.45 12 6 0.63 -0.09 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 0.09 0.21 0.18 0.00 -0.00 -0.01 -0.02 -0.03 -0.02 14 6 -0.55 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.13 -0.22 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.20 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 2667.2901 2721.0336 2723.9695 Red. masses -- 1.0838 1.0787 1.0740 Frc consts -- 4.5429 4.7058 4.6953 IR Inten -- 57.5537 17.5583 31.4260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.06 -0.01 -0.04 -0.01 -0.00 -0.00 2 1 -0.00 -0.00 -0.00 0.36 -0.22 0.41 0.05 -0.03 0.05 3 1 -0.00 -0.00 -0.00 0.39 0.36 0.06 0.05 0.05 0.01 4 6 0.00 -0.00 -0.00 0.02 -0.02 0.03 0.00 -0.00 0.00 5 1 -0.02 0.01 -0.02 -0.39 0.16 -0.39 -0.05 0.02 -0.05 6 6 0.02 -0.02 -0.04 0.00 0.01 -0.00 0.00 0.00 0.00 7 1 -0.10 -0.15 0.33 -0.02 -0.02 0.06 -0.01 -0.01 0.04 8 1 -0.19 0.41 0.23 0.03 -0.07 -0.04 0.03 -0.06 -0.03 9 6 0.03 0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 10 1 -0.29 -0.43 -0.17 0.02 0.03 0.01 -0.10 -0.14 -0.04 11 1 -0.13 -0.20 0.48 -0.01 -0.02 0.05 0.05 0.09 -0.17 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 13 1 0.03 0.03 0.03 -0.05 -0.06 -0.05 0.33 0.38 0.35 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.05 0.04 15 1 -0.00 -0.00 -0.00 0.04 0.03 0.03 -0.32 -0.30 -0.28 16 1 -0.00 0.00 0.00 -0.03 0.03 0.03 0.30 -0.33 -0.25 37 38 39 A A A Frequencies -- 2734.1236 2736.8330 2747.1587 Red. masses -- 1.0510 1.0594 1.0846 Frc consts -- 4.6290 4.6754 4.8227 IR Inten -- 18.6308 30.5750 97.0966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 -0.01 -0.03 2 1 -0.04 0.03 -0.05 -0.06 0.04 -0.07 0.23 -0.15 0.26 3 1 -0.08 -0.08 -0.01 -0.10 -0.09 -0.01 0.29 0.27 0.04 4 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.02 -0.04 5 1 -0.05 0.02 -0.04 -0.04 0.02 -0.04 0.55 -0.23 0.55 6 6 -0.00 0.04 -0.01 -0.00 0.03 -0.02 -0.00 0.01 -0.01 7 1 -0.15 -0.18 0.48 -0.13 -0.16 0.41 -0.05 -0.06 0.14 8 1 0.22 -0.43 -0.27 0.14 -0.28 -0.18 0.04 -0.09 -0.06 9 6 0.01 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.00 10 1 -0.24 -0.34 -0.11 0.26 0.37 0.11 0.00 0.00 0.00 11 1 0.09 0.13 -0.26 -0.14 -0.22 0.43 -0.01 -0.01 0.03 12 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.04 0.05 0.04 -0.10 -0.11 -0.10 -0.01 -0.01 -0.01 14 6 -0.00 -0.02 -0.02 0.00 0.02 0.02 -0.00 0.00 0.00 15 1 0.15 0.14 0.13 -0.15 -0.14 -0.13 0.00 0.00 0.00 16 1 -0.12 0.13 0.10 0.14 -0.15 -0.11 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 2753.1520 2790.8844 2794.4822 Red. masses -- 1.0824 1.0552 1.0551 Frc consts -- 4.8340 4.8425 4.8543 IR Inten -- 107.6905 96.2538 105.6446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.06 0.03 -0.00 -0.01 0.00 2 1 -0.00 0.00 -0.00 -0.45 0.22 -0.47 -0.05 0.03 -0.06 3 1 0.01 0.01 0.00 0.53 0.45 0.11 0.07 0.06 0.01 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 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.01 8 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 9 6 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.19 0.28 0.09 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 11 1 -0.07 -0.11 0.22 -0.00 -0.00 0.00 0.01 0.01 -0.02 12 6 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.41 0.47 0.43 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 14 6 0.00 -0.03 -0.03 -0.01 0.00 -0.00 0.06 -0.00 0.00 15 1 0.19 0.16 0.15 0.05 0.06 0.05 -0.40 -0.43 -0.39 16 1 -0.22 0.24 0.19 0.05 -0.06 -0.05 -0.37 0.46 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 246.94227 918.724151049.62397 X 0.99998 0.00402 0.00478 Y -0.00404 0.99998 0.00499 Z -0.00476 -0.00501 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35075 0.09428 0.08252 Rotational constants (GHZ): 7.30835 1.96440 1.71942 Zero-point vibrational energy 344168.7 (Joules/Mol) 82.25828 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.83 83.91 128.61 347.31 447.86 (Kelvin) 607.10 750.70 794.64 876.66 1214.53 1254.82 1338.64 1360.59 1405.76 1466.38 1495.33 1497.11 1508.01 1614.73 1624.57 1703.26 1771.15 1809.52 1816.86 1840.80 1848.05 1874.14 1915.48 1928.02 1940.88 2576.07 2588.07 3827.46 3837.64 3914.96 3919.18 3933.79 3937.69 3952.55 3961.17 4015.46 4020.64 Zero-point correction= 0.131087 (Hartree/Particle) Thermal correction to Energy= 0.138682 Thermal correction to Enthalpy= 0.139626 Thermal correction to Gibbs Free Energy= 0.098098 Sum of electronic and zero-point Energies= 0.162513 Sum of electronic and thermal Energies= 0.170108 Sum of electronic and thermal Enthalpies= 0.171052 Sum of electronic and thermal Free Energies= 0.129525 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.024 26.020 87.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.968 Vibrational 85.247 20.058 21.306 Vibration 1 0.593 1.985 6.091 Vibration 2 0.596 1.974 4.513 Vibration 3 0.602 1.957 3.673 Vibration 4 0.658 1.777 1.793 Vibration 5 0.700 1.652 1.356 Vibration 6 0.784 1.423 0.885 Vibration 7 0.877 1.202 0.606 Vibration 8 0.908 1.135 0.539 Vibration 9 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.755130D-45 -45.121978 -103.897195 Total V=0 0.149199D+16 15.173765 34.938885 Vib (Bot) 0.147902D-57 -57.830027 -133.158558 Vib (Bot) 1 0.787538D+01 0.896272 2.063742 Vib (Bot) 2 0.354156D+01 0.549194 1.264566 Vib (Bot) 3 0.230031D+01 0.361786 0.833042 Vib (Bot) 4 0.811761D+00 -0.090572 -0.208550 Vib (Bot) 5 0.607020D+00 -0.216797 -0.499194 Vib (Bot) 6 0.415507D+00 -0.381421 -0.878255 Vib (Bot) 7 0.308862D+00 -0.510236 -1.174861 Vib (Bot) 8 0.283514D+00 -0.547426 -1.260494 Vib (Bot) 9 0.242716D+00 -0.614902 -1.415864 Vib (V=0) 0.292224D+03 2.465716 5.677521 Vib (V=0) 1 0.839124D+01 0.923826 2.127188 Vib (V=0) 2 0.407668D+01 0.610306 1.405282 Vib (V=0) 3 0.285402D+01 0.455457 1.048728 Vib (V=0) 4 0.145339D+01 0.162383 0.373900 Vib (V=0) 5 0.128643D+01 0.109386 0.251871 Vib (V=0) 6 0.115011D+01 0.060740 0.139860 Vib (V=0) 7 0.108770D+01 0.036511 0.084069 Vib (V=0) 8 0.107479D+01 0.031322 0.072123 Vib (V=0) 9 0.105580D+01 0.023581 0.054296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.174684D+06 5.242253 12.070733 hexadiene gauche5 pm6 IR Spectrum 22222222 22 11 11111111 1 111 1111 77777777 66 77 33332222 2 111 0000 999 88 6 5 5 4 3 2 99543322 66 99 44308765 3 822 4431 743 74 0 5 2 2 1 4 8 52 41377441 70 90 90134938 1 492 8199 760 24 9 2 2 2 1 1 9 86 XXXXXXXX XX XX XXXXXXXX X XXX XXXX XXX XX X X X X X X X XX XXXXXXXX XX XX XXX XX XXX XX X X XXXXXXXX XX XX XX XX XXX X XXXXX X XX X X XX XXX X XXXXX X X X XX XX X XXXX X X XX XXXX X XX XXXX X XX XXXX X XX XXXX X XX XXXX XX XXXX XX XXXX XX XXXX X XXXX X XXXX X XXXX X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003027 0.000009810 -0.000003074 2 1 0.000000429 -0.000001917 0.000000919 3 1 0.000000041 -0.000002350 0.000000545 4 6 -0.000010688 -0.000011158 0.000000199 5 1 0.000002795 0.000002582 -0.000000119 6 6 -0.000004169 0.000006454 -0.000006664 7 1 0.000001603 -0.000003159 -0.000002261 8 1 0.000000004 -0.000000175 0.000004313 9 6 0.000014496 -0.000012264 0.000010308 10 1 0.000004372 0.000004665 -0.000002198 11 1 -0.000002266 -0.000000158 -0.000003403 12 6 0.000000589 0.000007624 -0.000000664 13 1 -0.000000955 -0.000002503 0.000001115 14 6 -0.000013913 0.000001504 -0.000004273 15 1 0.000002648 -0.000001100 0.000002355 16 1 0.000001988 0.000002145 0.000002903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014496 RMS 0.000005322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:37:14 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000011079 RMS 0.000003063 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 --- 0.00016 0.00044 0.00309 0.01992 0.02007 Eigenvalues --- 0.02153 0.02226 0.03326 0.03337 0.03729 Eigenvalues --- 0.04012 0.04553 0.04579 0.07487 0.08150 Eigenvalues --- 0.08576 0.08577 0.10158 0.10535 0.10608 Eigenvalues --- 0.10985 0.11275 0.11283 0.14243 0.14551 Eigenvalues --- 0.17021 0.20155 0.25284 0.25334 0.26855 Eigenvalues --- 0.26935 0.27132 0.27483 0.27645 0.28158 Eigenvalues --- 0.28245 0.28368 0.35499 0.41569 0.46240 Eigenvalues --- 0.78792 0.78932 Angle between quadratic step and forces= 74.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010846 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.30D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04101 0.00000 0.00000 0.00001 0.00001 2.04102 R2 2.04074 0.00000 0.00000 0.00001 0.00001 2.04075 R3 2.51559 -0.00001 0.00000 -0.00001 -0.00001 2.51557 R4 2.06779 -0.00000 0.00000 -0.00001 -0.00001 2.06779 R5 2.83600 0.00001 0.00000 0.00002 0.00002 2.83603 R6 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 R7 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10230 R8 2.90151 0.00001 0.00000 0.00004 0.00004 2.90155 R9 2.09645 0.00001 0.00000 0.00002 0.00002 2.09647 R10 2.10094 -0.00000 0.00000 -0.00002 -0.00002 2.10092 R11 2.83586 -0.00001 0.00000 -0.00002 -0.00002 2.83583 R12 2.06492 0.00000 0.00000 0.00000 0.00000 2.06493 R13 2.51639 -0.00001 0.00000 -0.00001 -0.00001 2.51638 R14 2.03949 0.00000 0.00000 0.00001 0.00001 2.03951 R15 2.04033 -0.00000 0.00000 -0.00001 -0.00001 2.04033 A1 1.96947 -0.00000 0.00000 -0.00003 -0.00003 1.96944 A2 2.16626 0.00000 0.00000 0.00001 0.00001 2.16628 A3 2.14745 0.00000 0.00000 0.00002 0.00002 2.14747 A4 2.10508 0.00001 0.00000 0.00005 0.00005 2.10513 A5 2.20368 -0.00000 0.00000 -0.00002 -0.00002 2.20366 A6 1.97432 -0.00000 0.00000 -0.00003 -0.00003 1.97429 A7 1.90370 -0.00000 0.00000 -0.00002 -0.00002 1.90368 A8 1.88614 0.00000 0.00000 0.00000 0.00000 1.88614 A9 2.02481 0.00000 0.00000 0.00001 0.00001 2.02482 A10 1.83934 0.00000 0.00000 0.00007 0.00007 1.83942 A11 1.90120 -0.00000 0.00000 -0.00002 -0.00002 1.90118 A12 1.89971 -0.00000 0.00000 -0.00003 -0.00003 1.89968 A13 1.90355 0.00000 0.00000 -0.00002 -0.00002 1.90353 A14 1.92074 -0.00000 0.00000 -0.00002 -0.00002 1.92071 A15 1.96383 -0.00000 0.00000 -0.00003 -0.00003 1.96380 A16 1.83705 0.00000 0.00000 0.00006 0.00006 1.83711 A17 1.93385 -0.00000 0.00000 -0.00001 -0.00001 1.93384 A18 1.90063 0.00000 0.00000 0.00003 0.00003 1.90066 A19 2.00219 0.00000 0.00000 0.00002 0.00002 2.00221 A20 2.15679 -0.00001 0.00000 -0.00003 -0.00003 2.15676 A21 2.12411 0.00000 0.00000 0.00001 0.00001 2.12413 A22 2.16510 0.00000 0.00000 0.00001 0.00001 2.16510 A23 2.14905 0.00000 0.00000 0.00004 0.00004 2.14910 A24 1.96904 -0.00000 0.00000 -0.00005 -0.00005 1.96899 D1 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D2 -0.01674 -0.00000 0.00000 0.00002 0.00002 -0.01672 D3 0.00272 0.00000 0.00000 0.00001 0.00001 0.00273 D4 3.12771 0.00000 0.00000 0.00003 0.00003 3.12775 D5 2.41405 -0.00000 0.00000 -0.00025 -0.00025 2.41380 D6 -1.87796 0.00000 0.00000 -0.00018 -0.00018 -1.87814 D7 0.26004 -0.00000 0.00000 -0.00021 -0.00021 0.25982 D8 -0.74308 -0.00000 0.00000 -0.00023 -0.00023 -0.74330 D9 1.24810 0.00000 0.00000 -0.00015 -0.00015 1.24795 D10 -2.89709 -0.00000 0.00000 -0.00019 -0.00019 -2.89728 D11 -2.90411 -0.00000 0.00000 0.00000 0.00000 -2.90411 D12 -0.89713 0.00000 0.00000 0.00005 0.00005 -0.89708 D13 1.22586 0.00000 0.00000 0.00005 0.00005 1.22592 D14 1.22376 -0.00000 0.00000 0.00004 0.00004 1.22380 D15 -3.05244 0.00000 0.00000 0.00009 0.00009 -3.05235 D16 -0.92945 0.00000 0.00000 0.00009 0.00009 -0.92936 D17 -0.77328 -0.00000 0.00000 -0.00001 -0.00001 -0.77329 D18 1.23370 0.00000 0.00000 0.00003 0.00003 1.23374 D19 -2.92649 0.00000 0.00000 0.00004 0.00004 -2.92646 D20 -0.62334 -0.00000 0.00000 -0.00016 -0.00016 -0.62350 D21 2.53249 0.00000 0.00000 -0.00013 -0.00013 2.53236 D22 -2.75955 0.00000 0.00000 -0.00011 -0.00011 -2.75966 D23 0.39628 0.00000 0.00000 -0.00007 -0.00007 0.39620 D24 1.51105 -0.00000 0.00000 -0.00019 -0.00019 1.51085 D25 -1.61631 -0.00000 0.00000 -0.00016 -0.00016 -1.61647 D26 -0.01723 0.00000 0.00000 0.00004 0.00004 -0.01718 D27 3.12426 -0.00000 0.00000 -0.00001 -0.00001 3.12425 D28 3.13956 0.00000 0.00000 0.00008 0.00008 3.13965 D29 -0.00214 -0.00000 0.00000 0.00003 0.00003 -0.00211 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.185422D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3312 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0942 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5007 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1116 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1125 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5354 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1094 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1118 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5007 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0927 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8421 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.04 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6124 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.2615 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.1202 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.074 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.0678 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.0129 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.3866 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9309 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.8454 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0652 -DE/DX = 0.0 ! ! A14 A(6,9,11) 110.0501 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.5193 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.2554 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.8014 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8981 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.7172 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.5749 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.7027 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0509 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1316 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8175 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.992 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.959 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1558 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2048 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 138.3148 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -107.5992 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.899 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -42.5752 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 71.5108 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -165.9909 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -166.3932 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.4017 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 70.2368 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 70.1164 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -174.892 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.2536 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -44.3056 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 70.6859 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.6756 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -35.7147 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 145.101 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -158.1107 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 22.7049 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 86.5766 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -92.6077 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.9871 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0068 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8838 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:14 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.288619D+00 0.733597D+00 0.244701D+01 x -0.134962D+00 -0.343038D+00 -0.114425D+01 y 0.254899D+00 0.647889D+00 0.216113D+01 z 0.106191D-01 0.269910D-01 0.900322D-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 0.456723D+02 0.676793D+01 0.753034D+01 aniso 0.276877D+02 0.410290D+01 0.456509D+01 xx 0.600609D+02 0.890011D+01 0.990271D+01 yx 0.234464D+01 0.347440D+00 0.386579D+00 yy 0.460857D+02 0.682919D+01 0.759850D+01 zx 0.940169D+00 0.139319D+00 0.155013D+00 zy -0.600022D+01 -0.889140D+00 -0.989302D+00 zz 0.308702D+02 0.457449D+01 0.508981D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) -0.161026D+02 -0.139114D+00 -0.516309D-01 _|_(z) -0.536755D+01 -0.463714D-01 -0.172103D-01 x -0.448825D+02 -0.387750D+00 -0.143910D+00 y -0.123667D+03 -0.106839D+01 -0.396521D+00 z -0.805132D+02 -0.695572D+00 -0.258154D+00 || 0.308482D+02 0.266505D+00 0.989106D-01 xxx -0.936359D+01 -0.808941D-01 -0.300230D-01 xxy -0.367609D+02 -0.317585D+00 -0.117869D+00 yxy -0.140387D+02 -0.121283D+00 -0.450130D-01 yyy -0.853811D+01 -0.737626D-01 -0.273763D-01 xxz -0.153391D+02 -0.132518D+00 -0.491826D-01 yxz 0.915967D+01 0.791324D-01 0.293692D-01 yyz -0.730555D+01 -0.631142D-01 -0.234242D-01 zxz 0.844140D+01 0.729272D-01 0.270662D-01 zyz 0.407665D+01 0.352191D-01 0.130712D-01 zzz -0.419312D+01 -0.362253D-01 -0.134447D-01 ---------------------------------------------------------------------- Dipole orientation: 6 -3.45132696 -2.46163798 0.06940308 1 -2.00972827 -3.36656637 -1.05693238 1 -5.32661683 -3.15639508 -0.33706492 6 -2.99150300 -0.67394667 1.77846569 1 -4.53772531 0.17076813 2.86078992 6 -0.44685881 0.36759833 2.47336613 1 -0.59409134 2.45186128 2.69016031 1 0.05553025 -0.35759708 4.38160738 6 1.71954699 -0.23746396 0.64051678 1 3.54572292 0.21383882 1.56598608 1 1.78717206 -2.30292477 0.26203900 6 1.47263860 1.14062827 -1.82565257 1 -0.46732920 1.37601774 -2.49274983 6 3.43749506 1.99683595 -3.14416562 1 5.37995807 1.80684370 -2.55233029 1 3.24577558 2.96110370 -4.93201023 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.288619D+00 0.733597D+00 0.244701D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.288619D+00 0.733597D+00 0.244701D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.456723D+02 0.676793D+01 0.753034D+01 aniso 0.276877D+02 0.410290D+01 0.456509D+01 xx 0.513933D+02 0.761570D+01 0.847361D+01 yx 0.124423D+02 0.184377D+01 0.205147D+01 yy 0.388615D+02 0.575868D+01 0.640740D+01 zx -0.696544D+01 -0.103217D+01 -0.114845D+01 zy 0.347206D+01 0.514506D+00 0.572466D+00 zz 0.467620D+02 0.692942D+01 0.771002D+01 First dipole hyperpolarizability, Beta (dipole orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) -0.182387D+02 -0.157568D+00 -0.584799D-01 _|_(z) -0.607957D+01 -0.525227D-01 -0.194933D-01 x -0.122325D+03 -0.105679D+01 -0.392219D+00 y 0.225974D+02 0.195224D+00 0.724555D-01 z -0.911935D+02 -0.787841D+00 -0.292399D+00 || 0.308482D+02 0.266505D+00 0.989106D-01 xxx -0.397077D+02 -0.343044D+00 -0.127317D+00 xxy -0.234590D+02 -0.202667D+00 -0.752179D-01 yxy -0.633224D+01 -0.547056D-01 -0.203035D-01 yyy 0.988128D+01 0.853666D-01 0.316830D-01 xxz -0.737485D+01 -0.637129D-01 -0.236464D-01 yxz -0.125601D+02 -0.108509D+00 -0.402721D-01 yyz -0.103268D+02 -0.892158D-01 -0.331116D-01 zxz 0.526492D+01 0.454848D-01 0.168812D-01 zyz 0.211101D+02 0.182375D+00 0.676867D-01 zzz -0.126961D+02 -0.109685D+00 -0.407084D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 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BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:37:14 2020.