Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti1.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti1.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290665.pbs/Gau-346804.inp" -scrdir="/tmp/pbs.2290665.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 346805. 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_anti1 %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 10:35:58 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) -------------------------- hexadiene anti 1 conformer -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.82135 0.61743 -0.00216 H 2.6303 1.51761 0.55275 H 3.78013 0.54688 -0.47957 C 1.92962 -0.34668 -0.08853 H 2.15673 -1.23444 -0.65448 C 0.55818 -0.30873 0.53942 H 0.42584 -1.17696 1.1797 H 0.45163 0.57515 1.15719 C -0.55819 -0.30884 -0.53938 H -0.42585 -1.1772 -1.1795 H -0.45166 0.57492 -1.15731 C -1.92965 -0.3467 0.08855 H -2.15678 -1.23437 0.65463 C -2.82133 0.61746 0.00207 H -2.63018 1.51761 -0.55284 H -3.78007 0.54708 0.47959 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 10:35:58 2020, MaxMem= 8126464000 cpu: 11.7 elap: 0.6 (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) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3301 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8077 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.862 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6974 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7582 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5365 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6183 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3133 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3715 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6843 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7685 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9967 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7698 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.9965 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3725 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6846 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6168 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3124 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5367 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7568 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6986 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8078 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8624 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3296 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9612 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0297 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2122 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1437 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -124.4354 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.0222 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1483 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 56.5933 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 175.0064 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.8231 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 55.9936 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.1557 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.9085 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -64.9216 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.929 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 55.9932 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.9299 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.7806 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1552 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8265 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1412 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.5911 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4412 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 175.0031 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0292 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0239 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1337 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9515 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.206 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 10:35:58 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 2.821354 0.617433 -0.002160 2 1 0 2.630304 1.517608 0.552753 3 1 0 3.780132 0.546884 -0.479570 4 6 0 1.929620 -0.346676 -0.088526 5 1 0 2.156728 -1.234436 -0.654484 6 6 0 0.558179 -0.308725 0.539419 7 1 0 0.425835 -1.176964 1.179699 8 1 0 0.451626 0.575154 1.157186 9 6 0 -0.558189 -0.308841 -0.539382 10 1 0 -0.425852 -1.177199 -1.179500 11 1 0 -0.451657 0.574923 -1.157313 12 6 0 -1.929649 -0.346695 0.088550 13 1 0 -2.156775 -1.234370 0.654629 14 6 0 -2.821330 0.617456 0.002073 15 1 0 -2.630182 1.517610 -0.552841 16 1 0 -3.780066 0.547078 0.479594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073384 1.824856 0.000000 4 C 1.316114 2.092308 2.091832 0.000000 5 H 2.072842 3.042276 2.416431 1.077035 0.000000 6 C 2.504603 2.762132 3.485884 1.508842 2.199478 7 H 3.217944 3.537437 4.120210 2.135215 2.522602 8 H 2.638462 2.449530 3.709275 2.141503 3.076384 9 C 3.545124 3.833427 4.422315 2.528615 2.870670 10 H 3.892452 4.427502 4.599203 2.725480 2.636027 11 H 3.471136 3.648488 4.285809 2.768055 3.214077 12 C 4.848691 4.948159 5.807137 3.863329 4.247194 13 H 5.351852 5.522670 6.301281 4.247223 4.507780 14 C 5.642686 5.552822 6.619385 4.848637 5.351788 15 H 5.552730 5.375412 6.483811 4.948024 5.522553 16 H 6.619349 6.483836 7.620800 5.807071 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083620 1.752452 0.000000 9 C 1.552446 2.162679 2.163219 0.000000 10 H 2.162694 2.508225 3.049723 1.086881 0.000000 11 H 2.163216 3.049709 2.484517 1.083617 1.752452 12 C 2.528639 2.725483 2.768079 1.508852 2.135203 13 H 2.870726 2.636071 3.214140 2.199487 2.522576 14 C 3.545086 3.892406 3.471068 2.504597 3.217952 15 H 3.833298 4.427377 3.648281 2.762111 3.537480 16 H 4.422256 4.599138 4.285690 3.485886 4.120252 11 12 13 14 15 11 H 0.000000 12 C 2.141498 0.000000 13 H 3.076378 1.077032 0.000000 14 C 2.638434 1.316116 2.072854 0.000000 15 H 2.449493 2.092310 3.042284 1.074590 0.000000 16 H 3.709251 2.091839 2.416458 1.073384 1.824853 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 2.821354 0.617433 -0.002160 2 1 0 2.630304 1.517608 0.552753 3 1 0 3.780132 0.546884 -0.479570 4 6 0 1.929620 -0.346676 -0.088526 5 1 0 2.156728 -1.234436 -0.654484 6 6 0 0.558179 -0.308725 0.539419 7 1 0 0.425835 -1.176964 1.179699 8 1 0 0.451626 0.575154 1.157186 9 6 0 -0.558189 -0.308841 -0.539382 10 1 0 -0.425852 -1.177199 -1.179500 11 1 0 -0.451657 0.574923 -1.157313 12 6 0 -1.929649 -0.346695 0.088550 13 1 0 -2.156775 -1.234370 0.654629 14 6 0 -2.821330 0.617456 0.002073 15 1 0 -2.630182 1.517610 -0.552841 16 1 0 -3.780066 0.547078 0.479594 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4148195 1.4220077 1.3774949 Leave Link 202 at Thu Oct 1 10:35:58 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= 101.300293943 ECS= 2.917777890 EG= 0.287623994 EHC= 0.000551378 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.506247204 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 136.5051907414 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 10:35:58 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 10:35:59 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 10:35:59 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 10:35:59 2020, MaxMem= 8126464000 cpu: 0.9 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= 0.139485686407966 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.139485686407966 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-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=8.71D-03 MaxDP=6.37D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.426243592278297E-01 Delta-E= -0.096861327180 Rises=F Damp=F DIIS: error= 6.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.426243592278297E-01 IErMin= 2 ErrMin= 6.56D-03 ErrMax= 6.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 3.54D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.56D-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=3.26D-03 MaxDP=2.25D-02 DE=-9.69D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.337753327083874E-01 Delta-E= -0.008849026519 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.337753327083874E-01 IErMin= 3 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-05 BMatP= 2.71D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.916D-01-0.429D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.905D-01-0.424D+00 0.133D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.98D-04 MaxDP=5.52D-03 DE=-8.85D-03 OVMax= 5.83D-03 Cycle 4 Pass 1 IDiag 3: E= 0.334272653167886E-01 Delta-E= -0.000348067392 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334272653167886E-01 IErMin= 4 ErrMin= 4.06D-04 ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 6.49D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: -0.464D-01 0.232D+00-0.998D+00 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.462D-01 0.231D+00-0.994D+00 0.181D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=3.30D-03 DE=-3.48D-04 OVMax= 3.33D-03 Cycle 5 Pass 1 IDiag 3: E= 0.333611193687773E-01 Delta-E= -0.000066145948 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.333611193687773E-01 IErMin= 5 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-07 BMatP= 9.15D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.347D-01-0.181D+00 0.878D+00-0.183D+01 0.210D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.347D-01-0.181D+00 0.877D+00-0.183D+01 0.210D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.35D-03 DE=-6.61D-05 OVMax= 1.61D-03 Cycle 6 Pass 1 IDiag 3: E= 0.333540399539061E-01 Delta-E= -0.000007079415 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.333540399539061E-01 IErMin= 6 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 7.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.668D-01-0.335D+00 0.713D+00-0.920D+00 0.149D+01 Coeff: -0.126D-01 0.668D-01-0.335D+00 0.713D+00-0.920D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=2.06D-04 DE=-7.08D-06 OVMax= 2.10D-04 Cycle 7 Pass 1 IDiag 3: E= 0.333538789169552E-01 Delta-E= -0.000000161037 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.333538789169552E-01 IErMin= 7 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-10 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-02-0.941D-02 0.510D-01-0.110D+00 0.144D+00-0.363D+00 Coeff-Com: 0.129D+01 Coeff: 0.169D-02-0.941D-02 0.510D-01-0.110D+00 0.144D+00-0.363D+00 Coeff: 0.129D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=2.55D-05 DE=-1.61D-07 OVMax= 3.17D-05 Cycle 8 Pass 1 IDiag 3: E= 0.333538746826036E-01 Delta-E= -0.000000004234 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.333538746826036E-01 IErMin= 8 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 8.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.810D-03-0.570D-02 0.127D-01-0.166D-01 0.717D-01 Coeff-Com: -0.440D+00 0.138D+01 Coeff: -0.117D-03 0.810D-03-0.570D-02 0.127D-01-0.166D-01 0.717D-01 Coeff: -0.440D+00 0.138D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=3.20D-06 DE=-4.23D-09 OVMax= 4.81D-06 Cycle 9 Pass 1 IDiag 3: E= 0.333538745134376E-01 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.333538745134376E-01 IErMin= 9 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-04-0.238D-03 0.201D-02-0.454D-02 0.577D-02-0.291D-01 Coeff-Com: 0.198D+00-0.730D+00 0.156D+01 Coeff: 0.277D-04-0.238D-03 0.201D-02-0.454D-02 0.577D-02-0.291D-01 Coeff: 0.198D+00-0.730D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=7.80D-07 DE=-1.69D-10 OVMax= 1.66D-06 Cycle 10 Pass 1 IDiag 3: E= 0.333538745019268E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.333538745019268E-01 IErMin=10 ErrMin= 3.87D-08 ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-05 0.682D-04-0.703D-03 0.161D-02-0.202D-02 0.119D-01 Coeff-Com: -0.857D-01 0.328D+00-0.886D+00 0.163D+01 Coeff: -0.515D-05 0.682D-04-0.703D-03 0.161D-02-0.202D-02 0.119D-01 Coeff: -0.857D-01 0.328D+00-0.886D+00 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=3.22D-07 DE=-1.15D-11 OVMax= 6.44D-07 Cycle 11 Pass 1 IDiag 3: E= 0.333538745009037E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.60D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.333538745009037E-01 IErMin=11 ErrMin= 6.60D-09 ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-15 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-05-0.218D-04 0.241D-03-0.557D-03 0.698D-03-0.425D-02 Coeff-Com: 0.309D-01-0.119D+00 0.339D+00-0.749D+00 0.150D+01 Coeff: 0.129D-05-0.218D-04 0.241D-03-0.557D-03 0.698D-03-0.425D-02 Coeff: 0.309D-01-0.119D+00 0.339D+00-0.749D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=6.27D-08 DE=-1.02D-12 OVMax= 1.22D-07 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.333538745009E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0007 KE=-5.063586982135D+01 PE=-2.011224471761D+02 EE= 1.152864801306D+02 Leave Link 502 at Thu Oct 1 10:35:59 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 -- -1.06343 -1.00909 -0.93172 -0.81594 -0.72475 Alpha occ. eigenvalues -- -0.71563 -0.60849 -0.58364 -0.54519 -0.53884 Alpha occ. eigenvalues -- -0.49813 -0.47522 -0.46051 -0.43689 -0.42781 Alpha occ. eigenvalues -- -0.38547 -0.37193 Alpha virt. eigenvalues -- 0.04060 0.04876 0.14187 0.15451 0.16655 Alpha virt. eigenvalues -- 0.19723 0.20368 0.21539 0.22091 0.22417 Alpha virt. eigenvalues -- 0.22662 0.23235 0.23489 0.24362 0.24399 Alpha virt. eigenvalues -- 0.24465 0.24500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.369263 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846034 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847196 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083510 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870466 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271816 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 0.857318 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854394 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857319 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854394 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083512 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 0.870466 0.000000 0.000000 0.000000 14 C 0.000000 4.369262 0.000000 0.000000 15 H 0.000000 0.000000 0.846034 0.000000 16 H 0.000000 0.000000 0.000000 0.847197 Mulliken charges: 1 1 C -0.369263 2 H 0.153966 3 H 0.152804 4 C -0.083510 5 H 0.129534 6 C -0.271816 7 H 0.142682 8 H 0.145606 9 C -0.271819 10 H 0.142681 11 H 0.145606 12 C -0.083512 13 H 0.129534 14 C -0.369262 15 H 0.153966 16 H 0.152803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062494 4 C 0.046024 6 C 0.016472 9 C 0.016468 12 C 0.046022 14 C -0.062493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3661 Z= 0.0002 Tot= 0.3661 N-N= 1.365051907414D+02 E-N=-2.011224472080D+02 KE=-5.063586982135D+01 Leave Link 601 at Thu Oct 1 10:35:59 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 first derivatives. Leave Link 701 at Thu Oct 1 10:35:59 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 10:35:59 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 10:35:59 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.84857585D-05-1.44037843D-01 9.50438107D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007943362 0.013621365 0.004167043 2 1 0.003829862 0.005483679 0.000691325 3 1 0.004875561 0.003375505 0.000000996 4 6 -0.019477438 -0.013689964 -0.001961820 5 1 -0.001742784 -0.009270859 -0.003773519 6 6 0.001086198 -0.000851273 -0.015929774 7 1 -0.000186342 -0.007957259 0.008267128 8 1 -0.002323094 0.009287617 0.008904695 9 6 -0.001094980 -0.000849560 0.015928540 10 1 0.000189231 -0.007959000 -0.008265509 11 1 0.002323742 0.009286822 -0.008907691 12 6 0.019480426 -0.013684361 0.001963537 13 1 0.001740655 -0.009271402 0.003772070 14 6 -0.007934965 0.013626287 -0.004151747 15 1 -0.003831922 0.005480429 -0.000697838 16 1 -0.004877512 0.003371974 -0.000007437 ------------------------------------------------------------------- Cartesian Forces: Max 0.019480426 RMS 0.008109858 Leave Link 716 at Thu Oct 1 10:35:59 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 0.028067238 RMS 0.006360420 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 = .63604D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27444 0.31466 0.31467 Eigenvalues --- 0.35175 0.35176 0.35560 0.35561 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62909 0.62910 RFO step: Lambda=-6.69915862D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517136 RMS(Int)= 0.00027415 Iteration 2 RMS(Cart)= 0.00034384 RMS(Int)= 0.00008792 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008792 ITry= 1 IFail=0 DXMaxC= 8.10D-02 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 2.03068 0.00427 0.00000 0.01144 0.01144 2.04212 R2 2.02840 0.00413 0.00000 0.01103 0.01103 2.03943 R3 2.48709 0.02807 0.00000 0.04415 0.04415 2.53124 R4 2.03530 0.00926 0.00000 0.02500 0.02500 2.06030 R5 2.85130 -0.00378 0.00000 -0.01176 -0.01176 2.83954 R6 2.05391 0.01125 0.00000 0.03138 0.03138 2.08529 R7 2.04774 0.01288 0.00000 0.03555 0.03555 2.08330 R8 2.93370 -0.00406 0.00000 -0.01443 -0.01443 2.91927 R9 2.05391 0.01125 0.00000 0.03138 0.03138 2.08529 R10 2.04774 0.01288 0.00000 0.03556 0.03556 2.08330 R11 2.85132 -0.00378 0.00000 -0.01177 -0.01177 2.83955 R12 2.03530 0.00926 0.00000 0.02500 0.02500 2.06030 R13 2.48710 0.02806 0.00000 0.04414 0.04414 2.53124 R14 2.03068 0.00427 0.00000 0.01144 0.01144 2.04212 R15 2.02840 0.00413 0.00000 0.01103 0.01103 2.03943 A1 2.03034 -0.00637 0.00000 -0.03822 -0.03823 1.99212 A2 2.12595 0.00416 0.00000 0.02495 0.02494 2.15089 A3 2.12689 0.00221 0.00000 0.01328 0.01327 2.14017 A4 2.08911 0.00568 0.00000 0.03193 0.03186 2.12097 A5 2.17744 -0.00284 0.00000 -0.01247 -0.01253 2.16491 A6 2.01649 -0.00283 0.00000 -0.01913 -0.01920 1.99730 A7 1.91320 0.00038 0.00000 -0.00305 -0.00298 1.91022 A8 1.92533 0.00233 0.00000 0.01486 0.01490 1.94023 A9 1.94380 -0.00457 0.00000 -0.01822 -0.01817 1.92563 A10 1.87945 -0.00181 0.00000 -0.01466 -0.01468 1.86476 A11 1.89837 0.00272 0.00000 0.01560 0.01557 1.91394 A12 1.90235 0.00104 0.00000 0.00564 0.00568 1.90803 A13 1.89839 0.00272 0.00000 0.01558 0.01555 1.91394 A14 1.90235 0.00104 0.00000 0.00565 0.00569 1.90804 A15 1.94382 -0.00457 0.00000 -0.01824 -0.01819 1.92563 A16 1.87945 -0.00181 0.00000 -0.01466 -0.01468 1.86477 A17 1.91317 0.00038 0.00000 -0.00303 -0.00295 1.91022 A18 1.92531 0.00233 0.00000 0.01487 0.01491 1.94022 A19 2.01650 -0.00283 0.00000 -0.01913 -0.01920 1.99730 A20 2.17742 -0.00284 0.00000 -0.01245 -0.01252 2.16490 A21 2.08913 0.00567 0.00000 0.03192 0.03185 2.12098 A22 2.12595 0.00416 0.00000 0.02494 0.02494 2.15089 A23 2.12690 0.00221 0.00000 0.01327 0.01327 2.14017 A24 2.03034 -0.00637 0.00000 -0.03822 -0.03822 1.99211 D1 3.14092 -0.00003 0.00000 0.00402 0.00419 -3.13808 D2 0.01797 -0.00051 0.00000 -0.01817 -0.01835 -0.00037 D3 -0.00370 -0.00011 0.00000 0.00204 0.00221 -0.00149 D4 -3.12665 -0.00059 0.00000 -0.02015 -0.02033 3.13621 D5 -2.17181 0.00080 0.00000 0.02364 0.02355 -2.14826 D6 -0.10511 0.00023 0.00000 0.01279 0.01268 -0.09243 D7 2.00972 0.00007 0.00000 0.01785 0.01768 2.02739 D8 0.98774 0.00025 0.00000 0.00179 0.00195 0.98969 D9 3.05444 -0.00032 0.00000 -0.00906 -0.00892 3.04552 D10 -1.11392 -0.00047 0.00000 -0.00400 -0.00392 -1.11784 D11 0.97727 -0.00019 0.00000 0.00048 0.00049 0.97776 D12 -1.06737 -0.00013 0.00000 0.00612 0.00608 -1.06129 D13 3.08764 -0.00080 0.00000 -0.00451 -0.00457 3.08307 D14 -1.13310 0.00042 0.00000 0.00547 0.00555 -1.12755 D15 3.10545 0.00048 0.00000 0.01111 0.01114 3.11658 D16 0.97727 -0.00019 0.00000 0.00048 0.00049 0.97776 D17 3.10546 0.00048 0.00000 0.01110 0.01113 3.11659 D18 1.06082 0.00053 0.00000 0.01674 0.01671 1.07754 D19 -1.06736 -0.00013 0.00000 0.00611 0.00607 -1.06129 D20 -1.11398 -0.00047 0.00000 -0.00404 -0.00396 -1.11794 D21 2.00959 0.00008 0.00000 0.01791 0.01774 2.02733 D22 0.98770 0.00025 0.00000 0.00173 0.00189 0.98959 D23 -2.17191 0.00080 0.00000 0.02368 0.02359 -2.14832 D24 3.05438 -0.00032 0.00000 -0.00911 -0.00896 3.04542 D25 -0.10523 0.00023 0.00000 0.01285 0.01274 -0.09249 D26 0.01787 -0.00051 0.00000 -0.01804 -0.01822 -0.00035 D27 -3.12647 -0.00060 0.00000 -0.02039 -0.02057 3.13614 D28 3.14075 -0.00002 0.00000 0.00425 0.00443 -3.13801 D29 -0.00360 -0.00012 0.00000 0.00190 0.00208 -0.00152 Item Value Threshold Converged? Maximum Force 0.028067 0.000450 NO RMS Force 0.006360 0.000300 NO Maximum Displacement 0.080965 0.001800 NO RMS Displacement 0.025194 0.001200 NO Predicted change in Energy=-3.432325D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:35:59 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 2.817470 0.625891 -0.000439 2 1 0 2.646266 1.536277 0.556047 3 1 0 3.788853 0.570071 -0.467359 4 6 0 1.910217 -0.354333 -0.101644 5 1 0 2.113883 -1.263291 -0.668208 6 6 0 0.552175 -0.313050 0.540139 7 1 0 0.429279 -1.191338 1.196793 8 1 0 0.439705 0.579965 1.176718 9 6 0 -0.552174 -0.313133 -0.540073 10 1 0 -0.429292 -1.191530 -1.196583 11 1 0 -0.439698 0.579778 -1.176797 12 6 0 -1.910219 -0.354297 0.101718 13 1 0 -2.113935 -1.263201 0.668345 14 6 0 -2.817427 0.625957 0.000401 15 1 0 -2.646187 1.536264 -0.556203 16 1 0 -3.788837 0.570209 0.467272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080643 0.000000 3 H 1.079219 1.812848 0.000000 4 C 1.339474 2.132776 2.125451 0.000000 5 H 2.123666 3.101582 2.491401 1.090266 0.000000 6 C 2.511056 2.793829 3.503005 1.502621 2.191345 7 H 3.230967 3.572880 4.142307 2.140022 2.514220 8 H 2.653597 2.483683 3.730936 2.160910 3.099068 9 C 3.539417 3.853805 4.430558 2.501456 2.833210 10 H 3.908356 4.468970 4.629012 2.715343 2.598474 11 H 3.463393 3.666172 4.287662 2.747839 3.190038 12 C 4.829312 4.954013 5.801528 3.825845 4.196720 13 H 5.323035 5.523513 6.284394 4.196751 4.434052 14 C 5.634898 5.566810 6.623055 4.829286 5.322980 15 H 5.566795 5.408064 6.507777 4.953968 5.523433 16 H 6.623077 6.507820 7.635111 5.801522 6.284357 6 7 8 9 10 6 C 0.000000 7 H 1.103489 0.000000 8 H 1.102433 1.771447 0.000000 9 C 1.544811 2.179724 2.174584 0.000000 10 H 2.179726 2.542713 3.086407 1.103489 0.000000 11 H 2.174585 3.086406 2.512446 1.102433 1.771449 12 C 2.501459 2.715341 2.747838 1.502624 2.140021 13 H 2.833260 2.598530 3.190106 2.191347 2.514183 14 C 3.539388 3.908326 3.463343 2.511050 3.230978 15 H 3.853757 4.468925 3.666095 2.793818 3.572894 16 H 4.430557 4.629012 4.287654 3.503003 4.142304 11 12 13 14 15 11 H 0.000000 12 C 2.160909 0.000000 13 H 3.099062 1.090263 0.000000 14 C 2.653586 1.339473 2.123668 0.000000 15 H 2.483665 2.132774 3.101582 1.080643 0.000000 16 H 3.730923 2.125452 2.491409 1.079219 1.812847 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= 9.79D-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 2.817459 0.626665 0.001519 2 1 0 2.645863 1.537029 0.557921 3 1 0 3.789165 0.570870 -0.464731 4 6 0 1.910283 -0.353562 -0.100350 5 1 0 2.114348 -1.262497 -0.666807 6 6 0 0.551797 -0.312314 0.540495 7 1 0 0.428454 -1.190627 1.197032 8 1 0 0.438880 0.580676 1.177030 9 6 0 -0.551804 -0.312365 -0.540480 10 1 0 -0.428461 -1.190737 -1.196938 11 1 0 -0.438895 0.580570 -1.177093 12 6 0 -1.910293 -0.353564 0.100370 13 1 0 -2.114393 -1.262490 0.666822 14 6 0 -2.817438 0.626686 -0.001538 15 1 0 -2.645820 1.537016 -0.557989 16 1 0 -3.789170 0.570914 0.464659 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0846540 1.4312089 1.3839964 Leave Link 202 at Thu Oct 1 10:35:59 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= 101.090437731 ECS= 2.820974036 EG= 0.285499694 EHC= 0.000481360 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.197392821 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 136.1963363586 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 10:35:59 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 10:35:59 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 10:36:00 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_anti1.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000105 -0.000001 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 10:36:00 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= 0.307896134073360E-01 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.307896134073360E-01 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-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=6.26D-04 MaxDP=2.83D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.302852730027610E-01 Delta-E= -0.000504340405 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.302852730027610E-01 IErMin= 2 ErrMin= 4.53D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: -0.477D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D+00 0.147D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=1.74D-03 DE=-5.04D-04 OVMax= 2.53D-03 Cycle 3 Pass 1 IDiag 3: E= 0.301972047716674E-01 Delta-E= -0.000088068231 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301972047716674E-01 IErMin= 3 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.283D+00-0.955D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D+00-0.954D+00 0.167D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=6.02D-04 DE=-8.81D-05 OVMax= 9.41D-04 Cycle 4 Pass 1 IDiag 3: E= 0.301922795733560E-01 Delta-E= -0.000004925198 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.301922795733560E-01 IErMin= 4 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 7.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D+00 0.445D+00-0.885D+00 0.157D+01 Coeff: -0.130D+00 0.445D+00-0.885D+00 0.157D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.37D-04 DE=-4.93D-06 OVMax= 1.94D-04 Cycle 5 Pass 1 IDiag 3: E= 0.301920958927155E-01 Delta-E= -0.000000183681 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.301920958927155E-01 IErMin= 5 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.695D-01-0.237D+00 0.478D+00-0.946D+00 0.164D+01 Coeff: 0.695D-01-0.237D+00 0.478D+00-0.946D+00 0.164D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=2.26D-05 DE=-1.84D-07 OVMax= 3.21D-05 Cycle 6 Pass 1 IDiag 3: E= 0.301920873853589E-01 Delta-E= -0.000000008507 Rises=F Damp=F DIIS: error= 8.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.301920873853589E-01 IErMin= 6 ErrMin= 8.95D-07 ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-11 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.802D-01-0.163D+00 0.337D+00-0.767D+00 0.154D+01 Coeff: -0.235D-01 0.802D-01-0.163D+00 0.337D+00-0.767D+00 0.154D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.69D-06 DE=-8.51D-09 OVMax= 9.97D-06 Cycle 7 Pass 1 IDiag 3: E= 0.301920868375021E-01 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.301920868375021E-01 IErMin= 7 ErrMin= 2.67D-07 ErrMax= 2.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-12 BMatP= 7.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.466D-01 0.944D-01-0.195D+00 0.457D+00-0.107D+01 Coeff-Com: 0.174D+01 Coeff: 0.137D-01-0.466D-01 0.944D-01-0.195D+00 0.457D+00-0.107D+01 Coeff: 0.174D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=2.82D-06 DE=-5.48D-10 OVMax= 3.25D-06 Cycle 8 Pass 1 IDiag 3: E= 0.301920867924537E-01 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 8.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.301920867924537E-01 IErMin= 8 ErrMin= 8.22D-08 ErrMax= 8.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-13 BMatP= 5.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.177D-01-0.359D-01 0.743D-01-0.177D+00 0.435D+00 Coeff-Com: -0.918D+00 0.161D+01 Coeff: -0.520D-02 0.177D-01-0.359D-01 0.743D-01-0.177D+00 0.435D+00 Coeff: -0.918D+00 0.161D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=9.81D-08 MaxDP=8.47D-07 DE=-4.50D-11 OVMax= 9.78D-07 Cycle 9 Pass 1 IDiag 3: E= 0.301920867887873E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.301920867887873E-01 IErMin= 9 ErrMin= 2.16D-08 ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-14 BMatP= 4.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.547D-02 0.110D-01-0.225D-01 0.530D-01-0.131D+00 Coeff-Com: 0.313D+00-0.815D+00 0.160D+01 Coeff: 0.160D-02-0.547D-02 0.110D-01-0.225D-01 0.530D-01-0.131D+00 Coeff: 0.313D+00-0.815D+00 0.160D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=2.35D-07 DE=-3.67D-12 OVMax= 2.65D-07 Cycle 10 Pass 1 IDiag 3: E= 0.301920867885030E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.79D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.301920867885030E-01 IErMin=10 ErrMin= 6.79D-09 ErrMax= 6.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-15 BMatP= 4.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.874D-03-0.175D-02 0.349D-02-0.795D-02 0.196D-01 Coeff-Com: -0.529D-01 0.198D+00-0.650D+00 0.149D+01 Coeff: -0.256D-03 0.874D-03-0.175D-02 0.349D-02-0.795D-02 0.196D-01 Coeff: -0.529D-01 0.198D+00-0.650D+00 0.149D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=7.59D-09 MaxDP=4.85D-08 DE=-2.84D-13 OVMax= 6.09D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.301920867885E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0006 KE=-5.056561104170D+01 PE=-2.007477747471D+02 EE= 1.151472415171D+02 Leave Link 502 at Thu Oct 1 10:36:00 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 10:36:00 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 10:36:00 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 10:36:00 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.29343026D-05-1.56091722D-01-2.82053995D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008535123 -0.008411863 0.000045156 2 1 0.000991379 -0.000236481 -0.000850841 3 1 0.000070708 0.000948844 0.000414864 4 6 0.006168868 0.007074094 0.001384347 5 1 0.000333877 -0.000050472 -0.000556311 6 6 0.000951535 0.000384913 -0.006935097 7 1 0.000069833 -0.001413233 0.002763568 8 1 -0.000721292 0.001703978 0.002610165 9 6 -0.000952449 0.000386310 0.006936710 10 1 -0.000069485 -0.001413695 -0.002763425 11 1 0.000721610 0.001703571 -0.002610538 12 6 -0.006166833 0.007073934 -0.001388404 13 1 -0.000333557 -0.000050448 0.000558425 14 6 0.008531085 -0.008414043 -0.000048861 15 1 -0.000990407 -0.000235161 0.000852897 16 1 -0.000069748 0.000949753 -0.000412656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008535123 RMS 0.003570152 Leave Link 716 at Thu Oct 1 10:36:00 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 0.010725647 RMS 0.002042784 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 = .20428D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-03 DEPred=-3.43D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7244D-01 Trust test= 9.21D-01 RLast= 1.57D-01 DXMaxT set to 4.72D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01750 0.01759 Eigenvalues --- 0.03193 0.03198 0.03198 0.03201 0.04263 Eigenvalues --- 0.04264 0.05352 0.05426 0.08944 0.08985 Eigenvalues --- 0.12484 0.12591 0.15071 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.21534 0.21896 Eigenvalues --- 0.22000 0.22023 0.27217 0.30645 0.31467 Eigenvalues --- 0.32316 0.35176 0.35355 0.35561 0.36354 Eigenvalues --- 0.36355 0.36656 0.36740 0.36806 0.36893 Eigenvalues --- 0.62909 0.82812 RFO step: Lambda=-5.77820240D-04 EMin= 2.29944127D-03 Quartic linear search produced a step of -0.04201. Iteration 1 RMS(Cart)= 0.01770001 RMS(Int)= 0.00013395 Iteration 2 RMS(Cart)= 0.00019128 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000863 ITry= 1 IFail=0 DXMaxC= 5.14D-02 DCOld= 1.00D+10 DXMaxT= 4.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04212 -0.00079 -0.00048 -0.00066 -0.00114 2.04098 R2 2.03943 -0.00016 -0.00046 0.00093 0.00047 2.03990 R3 2.53124 -0.01073 -0.00185 -0.01084 -0.01270 2.51854 R4 2.06030 0.00039 -0.00105 0.00412 0.00307 2.06338 R5 2.83954 -0.00105 0.00049 -0.00463 -0.00413 2.83541 R6 2.08529 0.00276 -0.00132 0.01138 0.01006 2.09536 R7 2.08330 0.00296 -0.00149 0.01235 0.01086 2.09415 R8 2.91927 -0.00127 0.00061 -0.00618 -0.00558 2.91369 R9 2.08529 0.00276 -0.00132 0.01138 0.01006 2.09535 R10 2.08330 0.00296 -0.00149 0.01235 0.01086 2.09415 R11 2.83955 -0.00105 0.00049 -0.00463 -0.00414 2.83541 R12 2.06030 0.00039 -0.00105 0.00413 0.00308 2.06337 R13 2.53124 -0.01072 -0.00185 -0.01084 -0.01269 2.51854 R14 2.04212 -0.00079 -0.00048 -0.00066 -0.00114 2.04098 R15 2.03943 -0.00016 -0.00046 0.00093 0.00047 2.03990 A1 1.99212 -0.00140 0.00161 -0.01305 -0.01145 1.98066 A2 2.15089 0.00072 -0.00105 0.00736 0.00631 2.15720 A3 2.14017 0.00068 -0.00056 0.00572 0.00516 2.14532 A4 2.12097 0.00008 -0.00134 0.00357 0.00223 2.12321 A5 2.16491 -0.00102 0.00053 -0.00597 -0.00544 2.15947 A6 1.99730 0.00094 0.00081 0.00240 0.00321 2.00050 A7 1.91022 -0.00029 0.00013 -0.00097 -0.00087 1.90936 A8 1.94023 0.00022 -0.00063 0.00455 0.00392 1.94415 A9 1.92563 0.00025 0.00076 0.00162 0.00236 1.92799 A10 1.86476 -0.00075 0.00062 -0.01437 -0.01374 1.85102 A11 1.91394 0.00062 -0.00065 0.00786 0.00720 1.92114 A12 1.90803 -0.00007 -0.00024 0.00098 0.00074 1.90877 A13 1.91394 0.00062 -0.00065 0.00785 0.00720 1.92114 A14 1.90804 -0.00007 -0.00024 0.00098 0.00074 1.90877 A15 1.92563 0.00025 0.00076 0.00161 0.00236 1.92799 A16 1.86477 -0.00075 0.00062 -0.01437 -0.01375 1.85102 A17 1.91022 -0.00029 0.00012 -0.00096 -0.00086 1.90936 A18 1.94022 0.00022 -0.00063 0.00456 0.00392 1.94415 A19 1.99730 0.00094 0.00081 0.00240 0.00321 2.00050 A20 2.16490 -0.00102 0.00053 -0.00596 -0.00543 2.15947 A21 2.12098 0.00008 -0.00134 0.00356 0.00223 2.12321 A22 2.15089 0.00072 -0.00105 0.00736 0.00631 2.15720 A23 2.14017 0.00068 -0.00056 0.00572 0.00516 2.14533 A24 1.99211 -0.00140 0.00161 -0.01305 -0.01145 1.98066 D1 -3.13808 -0.00022 -0.00018 -0.00666 -0.00684 3.13827 D2 -0.00037 -0.00017 0.00077 -0.00646 -0.00569 -0.00606 D3 -0.00149 0.00001 -0.00009 -0.00010 -0.00020 -0.00169 D4 3.13621 0.00006 0.00085 0.00010 0.00096 3.13717 D5 -2.14826 0.00064 -0.00099 0.02208 0.02110 -2.12716 D6 -0.09243 -0.00033 -0.00053 0.00654 0.00601 -0.08642 D7 2.02739 -0.00010 -0.00074 0.01195 0.01122 2.03861 D8 0.98969 0.00069 -0.00008 0.02227 0.02218 1.01187 D9 3.04552 -0.00028 0.00037 0.00673 0.00709 3.05261 D10 -1.11784 -0.00005 0.00016 0.01213 0.01230 -1.10554 D11 0.97776 -0.00028 -0.00002 0.01177 0.01174 0.98951 D12 -1.06129 0.00032 -0.00026 0.02404 0.02380 -1.03749 D13 3.08307 -0.00007 0.00019 0.01664 0.01685 3.09992 D14 -1.12755 -0.00048 -0.00023 0.00690 0.00664 -1.12090 D15 3.11658 0.00012 -0.00047 0.01917 0.01870 3.13528 D16 0.97776 -0.00028 -0.00002 0.01177 0.01175 0.98951 D17 3.11659 0.00012 -0.00047 0.01917 0.01870 3.13529 D18 1.07754 0.00071 -0.00070 0.03145 0.03075 1.10829 D19 -1.06129 0.00032 -0.00026 0.02404 0.02380 -1.03749 D20 -1.11794 -0.00005 0.00017 0.01217 0.01234 -1.10560 D21 2.02733 -0.00010 -0.00075 0.01193 0.01120 2.03853 D22 0.98959 0.00069 -0.00008 0.02230 0.02222 1.01180 D23 -2.14832 0.00064 -0.00099 0.02206 0.02107 -2.12725 D24 3.04542 -0.00028 0.00038 0.00677 0.00714 3.05255 D25 -0.09249 -0.00033 -0.00054 0.00653 0.00599 -0.08650 D26 -0.00035 -0.00017 0.00077 -0.00648 -0.00570 -0.00605 D27 3.13614 0.00006 0.00086 0.00017 0.00105 3.13719 D28 -3.13801 -0.00022 -0.00019 -0.00673 -0.00693 3.13825 D29 -0.00152 0.00001 -0.00009 -0.00008 -0.00018 -0.00169 Item Value Threshold Converged? Maximum Force 0.010726 0.000450 NO RMS Force 0.002043 0.000300 NO Maximum Displacement 0.051370 0.001800 NO RMS Displacement 0.017683 0.001200 NO Predicted change in Energy=-3.000765D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:00 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 2.805668 0.627404 0.006296 2 1 0 2.634603 1.530574 0.573313 3 1 0 3.777813 0.590837 -0.461518 4 6 0 1.908232 -0.350914 -0.110922 5 1 0 2.113814 -1.250015 -0.695373 6 6 0 0.554539 -0.321565 0.535572 7 1 0 0.443700 -1.203640 1.198239 8 1 0 0.436670 0.567524 1.186486 9 6 0 -0.554547 -0.321655 -0.535530 10 1 0 -0.443713 -1.203846 -1.198043 11 1 0 -0.436676 0.567320 -1.186598 12 6 0 -1.908240 -0.350886 0.110973 13 1 0 -2.113847 -1.249911 0.695529 14 6 0 -2.805634 0.627459 -0.006339 15 1 0 -2.634533 1.530563 -0.573451 16 1 0 -3.777773 0.590989 0.461494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080041 0.000000 3 H 1.079469 1.805799 0.000000 4 C 1.332756 2.129739 2.122533 0.000000 5 H 2.120307 3.100396 2.492452 1.091892 0.000000 6 C 2.499652 2.785410 3.495163 1.500434 2.192849 7 H 3.217506 3.559004 4.134157 2.141471 2.525312 8 H 2.647374 2.476763 3.725547 2.166170 3.107677 9 C 3.533459 3.851099 4.428031 2.499286 2.829762 10 H 3.919488 4.482274 4.645927 2.727814 2.606867 11 H 3.455344 3.668501 4.276472 2.738399 3.170017 12 C 4.815490 4.938732 5.791873 3.822917 4.199470 13 H 5.310460 5.503981 6.280030 4.199486 4.450588 14 C 5.611317 5.545069 6.599266 4.815463 5.310428 15 H 5.545051 5.392482 6.481805 4.938685 5.503933 16 H 6.599260 6.481812 7.611757 5.791848 6.280003 6 7 8 9 10 6 C 0.000000 7 H 1.108814 0.000000 8 H 1.108179 1.771216 0.000000 9 C 1.541859 2.186401 2.176807 0.000000 10 H 2.186400 2.555322 3.098194 1.108814 0.000000 11 H 2.176808 3.098195 2.528688 1.108179 1.771217 12 C 2.499284 2.727812 2.738395 1.500435 2.141472 13 H 2.829787 2.606896 3.170055 2.192848 2.525289 14 C 3.533422 3.919452 3.455280 2.499651 3.217531 15 H 3.851037 4.482217 3.668394 2.785407 3.559045 16 H 4.427998 4.645893 4.276411 3.495163 4.134181 11 12 13 14 15 11 H 0.000000 12 C 2.166171 0.000000 13 H 3.107674 1.091891 0.000000 14 C 2.647374 1.332756 2.120308 0.000000 15 H 2.476765 2.129739 3.100397 1.080041 0.000000 16 H 3.725547 2.122533 2.492455 1.079469 1.805799 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= 4.34D-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 2.805658 0.628956 0.007379 2 1 0 2.634368 1.532116 0.574344 3 1 0 3.777983 0.592404 -0.460061 4 6 0 1.908274 -0.349366 -0.110200 5 1 0 2.114087 -1.248456 -0.694586 6 6 0 0.554331 -0.320036 0.535773 7 1 0 0.443243 -1.202122 1.198383 8 1 0 0.436205 0.569042 1.186655 9 6 0 -0.554342 -0.320117 -0.535757 10 1 0 -0.443247 -1.202297 -1.198241 11 1 0 -0.436226 0.568870 -1.186766 12 6 0 -1.908284 -0.349367 0.110224 13 1 0 -2.114110 -1.248402 0.694687 14 6 0 -2.805639 0.628974 -0.007419 15 1 0 -2.634326 1.532088 -0.574450 16 1 0 -3.777958 0.592490 0.460040 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0328956 1.4389382 1.3912000 Leave Link 202 at Thu Oct 1 10:36:00 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= 101.190735526 ECS= 2.824545471 EG= 0.286429505 EHC= 0.000481920 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.302192422 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 136.3011359593 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 10:36:00 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 10:36:00 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 10:36:00 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_anti1.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000010 -0.000219 -0.000000 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 10:36:01 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= 0.304278919354601E-01 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.304278919354601E-01 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-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=6.28D-04 MaxDP=3.37D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.299574881706235E-01 Delta-E= -0.000470403765 Rises=F Damp=F DIIS: error= 7.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.299574881706235E-01 IErMin= 2 ErrMin= 7.42D-04 ErrMax= 7.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 1.26D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03 Coeff-Com: -0.647D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.643D+00 0.164D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=2.54D-03 DE=-4.70D-04 OVMax= 2.98D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298350981157967E-01 Delta-E= -0.000122390055 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298350981157967E-01 IErMin= 3 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-07 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.381D+00-0.105D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.380D+00-0.105D+01 0.167D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=8.11D-04 DE=-1.22D-04 OVMax= 1.22D-03 Cycle 4 Pass 1 IDiag 3: E= 0.298292724221483E-01 Delta-E= -0.000005825694 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298292724221483E-01 IErMin= 4 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 7.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D+00 0.649D+00-0.117D+01 0.176D+01 Coeff: -0.232D+00 0.649D+00-0.117D+01 0.176D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=2.13D-04 DE=-5.83D-06 OVMax= 3.90D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298289456045211E-01 Delta-E= -0.000000326818 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298289456045211E-01 IErMin= 5 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 4.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00-0.280D+00 0.514D+00-0.848D+00 0.151D+01 Coeff: 0.100D+00-0.280D+00 0.514D+00-0.848D+00 0.151D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=2.36D-05 DE=-3.27D-07 OVMax= 5.48D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298289386153385E-01 Delta-E= -0.000000006989 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298289386153385E-01 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.101D+00-0.186D+00 0.314D+00-0.700D+00 0.151D+01 Coeff: -0.360D-01 0.101D+00-0.186D+00 0.314D+00-0.700D+00 0.151D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=7.18D-06 DE=-6.99D-09 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 3: E= 0.298289381734946E-01 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298289381734946E-01 IErMin= 7 ErrMin= 3.23D-07 ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 6.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.305D-01 0.564D-01-0.974D-01 0.245D+00-0.753D+00 Coeff-Com: 0.157D+01 Coeff: 0.109D-01-0.305D-01 0.564D-01-0.974D-01 0.245D+00-0.753D+00 Coeff: 0.157D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=2.06D-06 DE=-4.42D-10 OVMax= 2.47D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298289381419465E-01 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298289381419465E-01 IErMin= 8 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 4.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.107D-01-0.198D-01 0.344D-01-0.888D-01 0.289D+00 Coeff-Com: -0.702D+00 0.148D+01 Coeff: -0.382D-02 0.107D-01-0.198D-01 0.344D-01-0.888D-01 0.289D+00 Coeff: -0.702D+00 0.148D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=3.29D-07 DE=-3.15D-11 OVMax= 3.63D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298289381406391E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298289381406391E-01 IErMin= 9 ErrMin= 1.83D-08 ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.363D-02 0.674D-02-0.119D-01 0.333D-01-0.117D+00 Coeff-Com: 0.317D+00-0.976D+00 0.175D+01 Coeff: 0.130D-02-0.363D-02 0.674D-02-0.119D-01 0.333D-01-0.117D+00 Coeff: 0.317D+00-0.976D+00 0.175D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.84D-07 DE=-1.31D-12 OVMax= 1.73D-07 Cycle 10 Pass 1 IDiag 3: E= 0.298289381404686E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.18D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.298289381404686E-01 IErMin=10 ErrMin= 4.18D-09 ErrMax= 4.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-15 BMatP= 2.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-03 0.111D-02-0.206D-02 0.371D-02-0.108D-01 0.391D-01 Coeff-Com: -0.110D+00 0.392D+00-0.946D+00 0.163D+01 Coeff: -0.396D-03 0.111D-02-0.206D-02 0.371D-02-0.108D-01 0.391D-01 Coeff: -0.110D+00 0.392D+00-0.946D+00 0.163D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=6.18D-08 DE=-1.71D-13 OVMax= 6.57D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298289381405E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0006 KE=-5.056984307397D+01 PE=-2.009534156606D+02 EE= 1.152519517134D+02 Leave Link 502 at Thu Oct 1 10:36:01 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 10:36:01 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 10:36:01 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 10:36:01 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.86767953D-07-1.52790117D-01 1.58402106D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676943 -0.001870790 -0.000209717 2 1 0.000563039 0.000104709 -0.000187691 3 1 0.000333103 0.000536375 0.000227542 4 6 0.001449732 0.001071621 0.000362163 5 1 0.000015472 0.000271678 -0.000083623 6 6 -0.000670479 -0.000211034 -0.002611270 7 1 -0.000021830 0.000157962 0.000639935 8 1 -0.000199077 -0.000060579 0.000546312 9 6 0.000669990 -0.000211103 0.002611175 10 1 0.000021951 0.000157884 -0.000640192 11 1 0.000199114 -0.000060761 -0.000546286 12 6 -0.001448449 0.001072885 -0.000361763 13 1 -0.000015967 0.000270941 0.000083454 14 6 0.001676720 -0.001870325 0.000210548 15 1 -0.000563132 0.000104465 0.000187322 16 1 -0.000333245 0.000536070 -0.000227907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611270 RMS 0.000883153 Leave Link 716 at Thu Oct 1 10:36:01 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 0.001443381 RMS 0.000403811 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 = .40381D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.63D-04 DEPred=-3.00D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 7.9455D-01 2.6839D-01 Trust test= 1.21D+00 RLast= 8.95D-02 DXMaxT set to 4.72D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00609 0.00649 0.01750 0.01759 Eigenvalues --- 0.03185 0.03198 0.03198 0.03217 0.04212 Eigenvalues --- 0.04213 0.04621 0.05394 0.08922 0.09038 Eigenvalues --- 0.12468 0.12626 0.13890 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16169 0.21866 0.21927 Eigenvalues --- 0.22000 0.22651 0.26589 0.31467 0.31712 Eigenvalues --- 0.33746 0.35176 0.35359 0.35561 0.36355 Eigenvalues --- 0.36420 0.36656 0.36738 0.36806 0.36986 Eigenvalues --- 0.62909 0.79760 RFO step: Lambda=-7.37524899D-05 EMin= 2.27130217D-03 Quartic linear search produced a step of 0.28390. Iteration 1 RMS(Cart)= 0.01987427 RMS(Int)= 0.00017870 Iteration 2 RMS(Cart)= 0.00027717 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000728 ITry= 1 IFail=0 DXMaxC= 6.48D-02 DCOld= 1.00D+10 DXMaxT= 4.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04098 -0.00010 -0.00032 0.00018 -0.00014 2.04084 R2 2.03990 0.00018 0.00013 0.00090 0.00103 2.04093 R3 2.51854 -0.00144 -0.00360 0.00049 -0.00311 2.51543 R4 2.06338 -0.00018 0.00087 -0.00039 0.00049 2.06386 R5 2.83541 0.00057 -0.00117 0.00267 0.00150 2.83691 R6 2.09536 0.00026 0.00286 0.00021 0.00307 2.09842 R7 2.09415 0.00029 0.00308 0.00032 0.00340 2.09756 R8 2.91369 -0.00106 -0.00158 -0.00450 -0.00608 2.90761 R9 2.09535 0.00026 0.00286 0.00021 0.00307 2.09842 R10 2.09415 0.00029 0.00308 0.00032 0.00340 2.09756 R11 2.83541 0.00057 -0.00117 0.00267 0.00150 2.83691 R12 2.06337 -0.00018 0.00087 -0.00038 0.00049 2.06386 R13 2.51854 -0.00144 -0.00360 0.00049 -0.00311 2.51543 R14 2.04098 -0.00010 -0.00032 0.00018 -0.00014 2.04084 R15 2.03990 0.00018 0.00013 0.00090 0.00103 2.04093 A1 1.98066 -0.00084 -0.00325 -0.00598 -0.00924 1.97143 A2 2.15720 0.00037 0.00179 0.00268 0.00447 2.16167 A3 2.14532 0.00047 0.00146 0.00330 0.00477 2.15009 A4 2.12321 -0.00025 0.00063 -0.00121 -0.00058 2.12263 A5 2.15947 0.00024 -0.00154 0.00194 0.00039 2.15987 A6 2.00050 0.00001 0.00091 -0.00073 0.00018 2.00068 A7 1.90936 -0.00016 -0.00025 0.00047 0.00021 1.90956 A8 1.94415 -0.00013 0.00111 0.00041 0.00151 1.94565 A9 1.92799 0.00069 0.00067 0.00516 0.00581 1.93381 A10 1.85102 -0.00025 -0.00390 -0.00636 -0.01025 1.84076 A11 1.92114 -0.00007 0.00204 -0.00015 0.00188 1.92301 A12 1.90877 -0.00013 0.00021 -0.00000 0.00019 1.90896 A13 1.92114 -0.00007 0.00204 -0.00015 0.00188 1.92301 A14 1.90877 -0.00013 0.00021 -0.00000 0.00019 1.90896 A15 1.92799 0.00069 0.00067 0.00516 0.00581 1.93380 A16 1.85102 -0.00025 -0.00390 -0.00636 -0.01026 1.84076 A17 1.90936 -0.00016 -0.00025 0.00048 0.00021 1.90957 A18 1.94415 -0.00013 0.00111 0.00041 0.00151 1.94565 A19 2.00050 0.00001 0.00091 -0.00073 0.00018 2.00068 A20 2.15947 0.00024 -0.00154 0.00194 0.00040 2.15987 A21 2.12321 -0.00025 0.00063 -0.00121 -0.00058 2.12263 A22 2.15720 0.00037 0.00179 0.00268 0.00447 2.16167 A23 2.14533 0.00047 0.00146 0.00330 0.00477 2.15009 A24 1.98066 -0.00084 -0.00325 -0.00598 -0.00924 1.97143 D1 3.13827 0.00001 -0.00194 0.00192 -0.00003 3.13824 D2 -0.00606 0.00001 -0.00161 0.00075 -0.00086 -0.00692 D3 -0.00169 -0.00006 -0.00006 -0.00228 -0.00234 -0.00402 D4 3.13717 -0.00007 0.00027 -0.00344 -0.00317 3.13400 D5 -2.12716 0.00035 0.00599 0.02095 0.02694 -2.10022 D6 -0.08642 -0.00013 0.00171 0.01369 0.01539 -0.07103 D7 2.03861 0.00009 0.00318 0.01753 0.02072 2.05933 D8 1.01187 0.00034 0.00630 0.01986 0.02616 1.03803 D9 3.05261 -0.00014 0.00201 0.01259 0.01460 3.06722 D10 -1.10554 0.00009 0.00349 0.01644 0.01994 -1.08560 D11 0.98951 -0.00017 0.00333 0.00752 0.01085 1.00036 D12 -1.03749 0.00024 0.00676 0.01529 0.02205 -1.01544 D13 3.09992 0.00003 0.00478 0.01137 0.01616 3.11607 D14 -1.12090 -0.00038 0.00189 0.00367 0.00555 -1.11536 D15 3.13528 0.00003 0.00531 0.01144 0.01675 -3.13116 D16 0.98951 -0.00017 0.00333 0.00752 0.01085 1.00036 D17 3.13529 0.00003 0.00531 0.01144 0.01674 -3.13116 D18 1.10829 0.00044 0.00873 0.01921 0.02794 1.13623 D19 -1.03749 0.00024 0.00676 0.01529 0.02205 -1.01544 D20 -1.10560 0.00009 0.00350 0.01642 0.01993 -1.08568 D21 2.03853 0.00009 0.00318 0.01756 0.02074 2.05927 D22 1.01180 0.00034 0.00631 0.01984 0.02615 1.03796 D23 -2.12725 0.00035 0.00598 0.02098 0.02697 -2.10028 D24 3.05255 -0.00014 0.00203 0.01258 0.01460 3.06715 D25 -0.08650 -0.00013 0.00170 0.01372 0.01541 -0.07109 D26 -0.00605 0.00001 -0.00162 0.00076 -0.00086 -0.00692 D27 3.13719 -0.00007 0.00030 -0.00350 -0.00320 3.13399 D28 3.13825 0.00001 -0.00197 0.00197 0.00001 3.13825 D29 -0.00169 -0.00006 -0.00005 -0.00228 -0.00233 -0.00403 Item Value Threshold Converged? Maximum Force 0.001443 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.064802 0.001800 NO RMS Displacement 0.019865 0.001200 NO Predicted change in Energy=-5.707416D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:01 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 2.810898 0.626402 0.014292 2 1 0 2.649373 1.518002 0.601902 3 1 0 3.783887 0.600953 -0.453761 4 6 0 1.910561 -0.344352 -0.123117 5 1 0 2.111601 -1.230056 -0.729665 6 6 0 0.558526 -0.326384 0.529081 7 1 0 0.457317 -1.210678 1.193049 8 1 0 0.438436 0.556301 1.191273 9 6 0 -0.558530 -0.326467 -0.529029 10 1 0 -0.457328 -1.210872 -1.192850 11 1 0 -0.438432 0.556107 -1.191368 12 6 0 -1.910562 -0.344311 0.123176 13 1 0 -2.111636 -1.229945 0.729816 14 6 0 -2.810865 0.626460 -0.014336 15 1 0 -2.649311 1.517987 -0.602049 16 1 0 -3.783857 0.601093 0.453715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079966 0.000000 3 H 1.080014 1.800702 0.000000 4 C 1.331109 2.130694 2.124212 0.000000 5 H 2.118708 3.100660 2.495046 1.092150 0.000000 6 C 2.499197 2.789033 3.496982 1.501227 2.193879 7 H 3.209934 3.549685 4.130383 2.143532 2.536505 8 H 2.649297 2.482029 3.728294 2.169319 3.111359 9 C 3.543473 3.869330 4.440986 2.502298 2.826009 10 H 3.938790 4.507713 4.670853 2.738993 2.610422 11 H 3.466512 3.698053 4.286497 2.733085 3.147415 12 C 4.821445 4.948778 5.801132 3.829052 4.205910 13 H 5.309364 5.498616 6.285717 4.205929 4.468312 14 C 5.621836 5.566758 6.609425 4.821428 5.309333 15 H 5.566748 5.433742 6.499921 4.948748 5.498573 16 H 6.609427 6.499933 7.621960 5.801120 6.285692 6 7 8 9 10 6 C 0.000000 7 H 1.110438 0.000000 8 H 1.109979 1.767081 0.000000 9 C 1.538640 2.186167 2.175468 0.000000 10 H 2.186167 2.555208 3.099893 1.110438 0.000000 11 H 2.175468 3.099894 2.538873 1.109979 1.767081 12 C 2.502295 2.738991 2.733080 1.501227 2.143535 13 H 2.826037 2.610455 3.147457 2.193879 2.536482 14 C 3.543446 3.938765 3.466464 2.499198 3.209956 15 H 3.869287 4.507674 3.697976 2.789033 3.549719 16 H 4.440967 4.670834 4.286462 3.496983 4.130398 11 12 13 14 15 11 H 0.000000 12 C 2.169320 0.000000 13 H 3.111357 1.092149 0.000000 14 C 2.649300 1.331109 2.118708 0.000000 15 H 2.482034 2.130694 3.100660 1.079966 0.000000 16 H 3.728296 2.124212 2.495047 1.080014 1.800702 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= 5.45D-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 2.810888 0.627795 0.014282 2 1 0 2.649356 1.519393 0.601892 3 1 0 3.783878 0.602353 -0.453771 4 6 0 1.910559 -0.342966 -0.123127 5 1 0 2.111606 -1.228669 -0.729675 6 6 0 0.558524 -0.325010 0.529071 7 1 0 0.457322 -1.209305 1.193039 8 1 0 0.438427 0.557675 1.191263 9 6 0 -0.558532 -0.325101 -0.529039 10 1 0 -0.457323 -1.209506 -1.192860 11 1 0 -0.438441 0.557474 -1.191378 12 6 0 -1.910564 -0.342957 0.123166 13 1 0 -2.111631 -1.228592 0.729806 14 6 0 -2.810875 0.627807 -0.014346 15 1 0 -2.649328 1.519336 -0.602059 16 1 0 -3.783867 0.602433 0.453705 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0767703 1.4334694 1.3870933 Leave Link 202 at Thu Oct 1 10:36:01 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= 101.133948659 ECS= 2.823869055 EG= 0.286495934 EHC= 0.000481339 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.244794987 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 136.2437385247 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 10:36:01 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 10:36:01 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 10:36:01 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_anti1.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000008 -0.000347 -0.000000 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:02 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= 0.306475572835723E-01 DIIS: error= 2.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.306475572835723E-01 IErMin= 1 ErrMin= 2.06D-03 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-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=7.74D-04 MaxDP=4.90D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.299949636579129E-01 Delta-E= -0.000652593626 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.299949636579129E-01 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.825D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.816D+00 0.182D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=7.29D-04 MaxDP=4.94D-03 DE=-6.53D-04 OVMax= 5.69D-03 Cycle 3 Pass 1 IDiag 3: E= 0.297675985419517E-01 Delta-E= -0.000227365116 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297675985419517E-01 IErMin= 3 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.486D+00-0.117D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D+00-0.116D+01 0.168D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.07D-03 DE=-2.27D-04 OVMax= 1.36D-03 Cycle 4 Pass 1 IDiag 3: E= 0.297595198462091E-01 Delta-E= -0.000008078696 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.297595198462091E-01 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D+00 0.621D+00-0.984D+00 0.162D+01 Coeff: -0.256D+00 0.621D+00-0.984D+00 0.162D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=1.52D-04 DE=-8.08D-06 OVMax= 3.21D-04 Cycle 5 Pass 1 IDiag 3: E= 0.297592777101272E-01 Delta-E= -0.000000242136 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.297592777101272E-01 IErMin= 5 ErrMin= 4.69D-06 ErrMax= 4.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00-0.289D+00 0.464D+00-0.878D+00 0.158D+01 Coeff: 0.119D+00-0.289D+00 0.464D+00-0.878D+00 0.158D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=3.07D-05 DE=-2.42D-07 OVMax= 7.72D-05 Cycle 6 Pass 1 IDiag 3: E= 0.297592663322632E-01 Delta-E= -0.000000011378 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.297592663322632E-01 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.106D+00-0.171D+00 0.336D+00-0.771D+00 0.154D+01 Coeff: -0.439D-01 0.106D+00-0.171D+00 0.336D+00-0.771D+00 0.154D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=9.11D-06 DE=-1.14D-08 OVMax= 1.67D-05 Cycle 7 Pass 1 IDiag 3: E= 0.297592656857546E-01 Delta-E= -0.000000000647 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.297592656857546E-01 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-12 BMatP= 8.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.253D-01 0.407D-01-0.823D-01 0.217D+00-0.617D+00 Coeff-Com: 0.146D+01 Coeff: 0.104D-01-0.253D-01 0.407D-01-0.823D-01 0.217D+00-0.617D+00 Coeff: 0.146D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=1.77D-06 DE=-6.47D-10 OVMax= 2.10D-06 Cycle 8 Pass 1 IDiag 3: E= 0.297592656609140E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.297592656609140E-01 IErMin= 8 ErrMin= 3.93D-08 ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 4.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.523D-02-0.843D-02 0.172D-01-0.477D-01 0.147D+00 Coeff-Com: -0.439D+00 0.133D+01 Coeff: -0.216D-02 0.523D-02-0.843D-02 0.172D-01-0.477D-01 0.147D+00 Coeff: -0.439D+00 0.133D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=2.45D-07 DE=-2.48D-11 OVMax= 2.60D-07 Cycle 9 Pass 1 IDiag 3: E= 0.297592656598908E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.297592656598908E-01 IErMin= 9 ErrMin= 1.77D-08 ErrMax= 1.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 1.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-03-0.193D-02 0.312D-02-0.654D-02 0.197D-01-0.658D-01 Coeff-Com: 0.224D+00-0.996D+00 0.182D+01 Coeff: 0.798D-03-0.193D-02 0.312D-02-0.654D-02 0.197D-01-0.658D-01 Coeff: 0.224D+00-0.996D+00 0.182D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=1.73D-07 DE=-1.02D-12 OVMax= 1.74D-07 Cycle 10 Pass 1 IDiag 3: E= 0.297592656598340E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.92D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.297592656598340E-01 IErMin=10 ErrMin= 4.92D-09 ErrMax= 4.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-15 BMatP= 2.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.395D-03-0.637D-03 0.137D-02-0.448D-02 0.157D-01 Coeff-Com: -0.607D-01 0.345D+00-0.905D+00 0.161D+01 Coeff: -0.163D-03 0.395D-03-0.637D-03 0.137D-02-0.448D-02 0.157D-01 Coeff: -0.607D-01 0.345D+00-0.905D+00 0.161D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=6.35D-08 DE=-5.68D-14 OVMax= 7.22D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.297592656598E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0006 KE=-5.056905266123D+01 PE=-2.008425780677D+02 EE= 1.151976514699D+02 Leave Link 502 at Thu Oct 1 10:36:02 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 10:36:02 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 10:36:02 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 10:36:02 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.78659413D-06-1.52232064D-01 4.83656973D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253508 -0.000034487 0.000106027 2 1 0.000061042 0.000085944 -0.000015392 3 1 0.000032955 0.000086929 0.000026328 4 6 -0.000463265 -0.000285384 0.000224359 5 1 -0.000130906 0.000267314 0.000003994 6 6 -0.000142530 -0.000169756 -0.000177625 7 1 0.000173352 0.000321912 -0.000139292 8 1 0.000178487 -0.000272493 -0.000248857 9 6 0.000142911 -0.000169492 0.000178107 10 1 -0.000173577 0.000321989 0.000139288 11 1 -0.000178513 -0.000272417 0.000248883 12 6 0.000462875 -0.000285825 -0.000225222 13 1 0.000131079 0.000267456 -0.000003564 14 6 -0.000253829 -0.000034971 -0.000106892 15 1 -0.000060846 0.000086132 0.000015775 16 1 -0.000032743 0.000087148 -0.000025916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463265 RMS 0.000197351 Leave Link 716 at Thu Oct 1 10:36:02 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 0.000384468 RMS 0.000162974 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 = .16297D-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= -6.97D-05 DEPred=-5.71D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 7.9455D-01 2.8306D-01 Trust test= 1.22D+00 RLast= 9.44D-02 DXMaxT set to 4.72D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00216 0.00419 0.00649 0.01750 0.01758 Eigenvalues --- 0.03183 0.03198 0.03198 0.03223 0.04147 Eigenvalues --- 0.04154 0.04966 0.05373 0.08813 0.09108 Eigenvalues --- 0.12677 0.12725 0.14124 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16183 0.21801 0.21850 Eigenvalues --- 0.22000 0.22345 0.26768 0.31467 0.32847 Eigenvalues --- 0.35176 0.35299 0.35561 0.35725 0.36355 Eigenvalues --- 0.36483 0.36656 0.36773 0.36806 0.37037 Eigenvalues --- 0.62909 0.86655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.83178139D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.97D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1148538884D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 2.15D-03 Info= 0 Equed=N FErr= 4.42D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.95487 -0.95487 Iteration 1 RMS(Cart)= 0.02155812 RMS(Int)= 0.00022675 Iteration 2 RMS(Cart)= 0.00033481 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000660 ITry= 1 IFail=0 DXMaxC= 6.73D-02 DCOld= 1.00D+10 DXMaxT= 4.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04084 0.00005 -0.00013 0.00025 0.00011 2.04095 R2 2.04093 0.00002 0.00098 -0.00059 0.00040 2.04133 R3 2.51543 0.00035 -0.00297 0.00208 -0.00089 2.51454 R4 2.06386 -0.00024 0.00046 -0.00081 -0.00035 2.06352 R5 2.83691 -0.00037 0.00143 -0.00298 -0.00155 2.83535 R6 2.09842 -0.00036 0.00293 -0.00247 0.00046 2.09888 R7 2.09756 -0.00038 0.00325 -0.00271 0.00053 2.09809 R8 2.90761 -0.00018 -0.00581 0.00299 -0.00282 2.90479 R9 2.09842 -0.00036 0.00293 -0.00247 0.00046 2.09888 R10 2.09756 -0.00038 0.00325 -0.00271 0.00053 2.09809 R11 2.83691 -0.00037 0.00143 -0.00298 -0.00155 2.83535 R12 2.06386 -0.00024 0.00047 -0.00081 -0.00035 2.06352 R13 2.51543 0.00035 -0.00297 0.00208 -0.00089 2.51454 R14 2.04084 0.00005 -0.00013 0.00025 0.00011 2.04095 R15 2.04093 0.00002 0.00098 -0.00059 0.00040 2.04133 A1 1.97143 -0.00012 -0.00882 0.00448 -0.00434 1.96709 A2 2.16167 0.00005 0.00427 -0.00212 0.00215 2.16382 A3 2.15009 0.00007 0.00455 -0.00236 0.00219 2.15228 A4 2.12263 -0.00005 -0.00055 0.00055 -0.00000 2.12263 A5 2.15987 0.00014 0.00038 0.00001 0.00039 2.16025 A6 2.00068 -0.00010 0.00017 -0.00056 -0.00039 2.00030 A7 1.90956 -0.00013 0.00020 -0.00169 -0.00151 1.90805 A8 1.94565 -0.00021 0.00144 -0.00251 -0.00109 1.94456 A9 1.93381 0.00026 0.00555 -0.00242 0.00311 1.93692 A10 1.84076 0.00002 -0.00979 0.00577 -0.00402 1.83674 A11 1.92301 -0.00003 0.00179 -0.00040 0.00139 1.92440 A12 1.90896 0.00008 0.00019 0.00162 0.00179 1.91075 A13 1.92301 -0.00003 0.00179 -0.00040 0.00139 1.92440 A14 1.90896 0.00008 0.00018 0.00162 0.00179 1.91075 A15 1.93380 0.00026 0.00555 -0.00242 0.00311 1.93692 A16 1.84076 0.00002 -0.00979 0.00577 -0.00402 1.83674 A17 1.90957 -0.00013 0.00020 -0.00169 -0.00151 1.90805 A18 1.94565 -0.00021 0.00144 -0.00251 -0.00109 1.94456 A19 2.00068 -0.00010 0.00017 -0.00056 -0.00039 2.00030 A20 2.15987 0.00014 0.00038 0.00001 0.00039 2.16025 A21 2.12263 -0.00005 -0.00055 0.00055 -0.00000 2.12263 A22 2.16167 0.00005 0.00427 -0.00212 0.00215 2.16382 A23 2.15009 0.00007 0.00455 -0.00236 0.00219 2.15228 A24 1.97143 -0.00012 -0.00882 0.00448 -0.00434 1.96709 D1 3.13824 -0.00002 -0.00002 -0.00148 -0.00150 3.13674 D2 -0.00692 -0.00003 -0.00082 -0.00096 -0.00178 -0.00870 D3 -0.00402 0.00001 -0.00223 0.00192 -0.00031 -0.00434 D4 3.13400 0.00001 -0.00303 0.00244 -0.00059 3.13341 D5 -2.10022 0.00017 0.02573 0.00292 0.02864 -2.07158 D6 -0.07103 -0.00001 0.01469 0.00748 0.02217 -0.04886 D7 2.05933 0.00013 0.01979 0.00610 0.02589 2.08522 D8 1.03803 0.00017 0.02498 0.00341 0.02838 1.06641 D9 3.06722 -0.00001 0.01394 0.00797 0.02191 3.08913 D10 -1.08560 0.00013 0.01904 0.00659 0.02563 -1.05997 D11 1.00036 0.00004 0.01036 -0.00076 0.00959 1.00995 D12 -1.01544 -0.00001 0.02106 -0.00843 0.01263 -1.00281 D13 3.11607 0.00002 0.01543 -0.00475 0.01068 3.12676 D14 -1.11536 0.00005 0.00530 0.00322 0.00850 -1.10685 D15 -3.13116 0.00001 0.01599 -0.00445 0.01154 -3.11962 D16 1.00036 0.00004 0.01036 -0.00077 0.00959 1.00995 D17 -3.13116 0.00001 0.01599 -0.00445 0.01154 -3.11962 D18 1.13623 -0.00004 0.02668 -0.01212 0.01458 1.15081 D19 -1.01544 -0.00001 0.02106 -0.00843 0.01263 -1.00281 D20 -1.08568 0.00013 0.01903 0.00662 0.02565 -1.06002 D21 2.05927 0.00013 0.01981 0.00608 0.02589 2.08516 D22 1.03796 0.00017 0.02497 0.00344 0.02841 1.06636 D23 -2.10028 0.00017 0.02575 0.00290 0.02864 -2.07164 D24 3.06715 -0.00001 0.01394 0.00800 0.02193 3.08908 D25 -0.07109 -0.00001 0.01472 0.00745 0.02217 -0.04892 D26 -0.00692 -0.00003 -0.00082 -0.00096 -0.00178 -0.00870 D27 3.13399 0.00001 -0.00306 0.00250 -0.00056 3.13343 D28 3.13825 -0.00003 0.00001 -0.00153 -0.00153 3.13673 D29 -0.00403 0.00001 -0.00223 0.00192 -0.00031 -0.00433 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.067285 0.001800 NO RMS Displacement 0.021558 0.001200 NO Predicted change in Energy=-1.932855D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:02 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 2.818727 0.621761 0.024727 2 1 0 2.668618 1.499967 0.635201 3 1 0 3.790197 0.603124 -0.447268 4 6 0 1.910343 -0.337472 -0.134358 5 1 0 2.101514 -1.207990 -0.765264 6 6 0 0.562182 -0.327020 0.524100 7 1 0 0.470067 -1.213392 1.187025 8 1 0 0.444585 0.551206 1.193108 9 6 0 -0.562187 -0.327102 -0.524053 10 1 0 -0.470079 -1.213583 -1.186832 11 1 0 -0.444583 0.551013 -1.193206 12 6 0 -1.910346 -0.337433 0.134410 13 1 0 -2.101541 -1.207870 0.765422 14 6 0 -2.818697 0.621814 -0.024776 15 1 0 -2.668561 1.499948 -0.635347 16 1 0 -3.790161 0.603269 0.447237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080026 0.000000 3 H 1.080223 1.798334 0.000000 4 C 1.330638 2.131522 2.125203 0.000000 5 H 2.118129 3.100958 2.496579 1.091966 0.000000 6 C 2.498310 2.790573 3.496972 1.500405 2.192741 7 H 3.199207 3.535598 4.122367 2.141888 2.544225 8 H 2.647006 2.481478 3.726480 2.168032 3.110531 9 C 3.554163 3.888464 4.451344 2.503073 2.815928 10 H 3.956337 4.531509 4.690131 2.746211 2.605924 11 H 3.483900 3.733043 4.300291 2.730612 3.124074 12 C 4.826615 4.959208 5.806823 3.830131 4.202654 13 H 5.301435 5.486689 6.281950 4.202667 4.473105 14 C 5.637642 5.596191 6.622412 4.826600 5.301414 15 H 5.596180 5.486326 6.523437 4.959180 5.486658 16 H 6.622406 6.523437 7.632953 5.806806 6.281931 6 7 8 9 10 6 C 0.000000 7 H 1.110679 0.000000 8 H 1.110262 1.764792 0.000000 9 C 1.537150 2.186057 2.175697 0.000000 10 H 2.186056 2.553246 3.100839 1.110679 0.000000 11 H 2.175697 3.100839 2.546589 1.110262 1.764791 12 C 2.503070 2.746209 2.730608 1.500405 2.141889 13 H 2.815946 2.605944 3.124103 2.192740 2.544208 14 C 3.554138 3.956313 3.483854 2.498311 3.199229 15 H 3.888422 4.531471 3.732966 2.790575 3.535634 16 H 4.451318 4.690105 4.300245 3.496972 4.122388 11 12 13 14 15 11 H 0.000000 12 C 2.168032 0.000000 13 H 3.110530 1.091967 0.000000 14 C 2.647009 1.330638 2.118129 0.000000 15 H 2.481483 2.131522 3.100958 1.080026 0.000000 16 H 3.726483 2.125203 2.496578 1.080223 1.798335 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= 1.94D-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 2.818749 0.622805 0.020869 2 1 0 2.669471 1.500993 0.631570 3 1 0 3.789572 0.604187 -0.452459 4 6 0 1.910156 -0.336432 -0.136995 5 1 0 2.100468 -1.206932 -0.768184 6 6 0 0.562898 -0.326007 0.523312 7 1 0 0.471699 -1.212396 1.186340 8 1 0 0.446213 0.552201 1.192503 9 6 0 -0.562906 -0.326070 -0.523298 10 1 0 -0.471701 -1.212534 -1.186225 11 1 0 -0.446228 0.552062 -1.192589 12 6 0 -1.910161 -0.336429 0.137013 13 1 0 -2.100484 -1.206883 0.768264 14 6 0 -2.818738 0.622815 -0.020903 15 1 0 -2.669445 1.500965 -0.631656 16 1 0 -3.789553 0.604250 0.452442 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1765931 1.4273962 1.3835290 Leave Link 202 at Thu Oct 1 10:36:02 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= 101.104724073 ECS= 2.825693321 EG= 0.286712838 EHC= 0.000481816 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.217612048 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 136.2165555852 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 10:36:02 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 10:36:02 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 10:36:02 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_anti1.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000013 -0.000613 -0.000000 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:02 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= 0.308350827445452E-01 DIIS: error= 2.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308350827445452E-01 IErMin= 1 ErrMin= 2.23D-03 ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-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=8.64D-04 MaxDP=6.54D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300384667991125E-01 Delta-E= -0.000796615945 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300384667991125E-01 IErMin= 2 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: -0.897D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.887D+00 0.189D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=8.67D-04 MaxDP=6.74D-03 DE=-7.97D-04 OVMax= 7.01D-03 Cycle 3 Pass 1 IDiag 3: E= 0.297387584460296E-01 Delta-E= -0.000299708353 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297387584460296E-01 IErMin= 3 ErrMin= 1.47D-04 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 4.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: 0.524D+00-0.120D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.524D+00-0.119D+01 0.167D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=1.13D-03 DE=-3.00D-04 OVMax= 1.49D-03 Cycle 4 Pass 1 IDiag 3: E= 0.297301490316784E-01 Delta-E= -0.000008609414 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.297301490316784E-01 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D+00 0.640D+00-0.963D+00 0.160D+01 Coeff: -0.279D+00 0.640D+00-0.963D+00 0.160D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.39D-04 DE=-8.61D-06 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 3: E= 0.297299133125364E-01 Delta-E= -0.000000235719 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.297299133125364E-01 IErMin= 5 ErrMin= 5.61D-06 ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00-0.258D+00 0.394D+00-0.824D+00 0.158D+01 Coeff: 0.112D+00-0.258D+00 0.394D+00-0.824D+00 0.158D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=3.72D-05 DE=-2.36D-07 OVMax= 9.57D-05 Cycle 6 Pass 1 IDiag 3: E= 0.297298979216691E-01 Delta-E= -0.000000015391 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.297298979216691E-01 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.865D-01-0.132D+00 0.292D+00-0.707D+00 0.150D+01 Coeff: -0.376D-01 0.865D-01-0.132D+00 0.292D+00-0.707D+00 0.150D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=8.20D-06 DE=-1.54D-08 OVMax= 1.59D-05 Cycle 7 Pass 1 IDiag 3: E= 0.297298972623423E-01 Delta-E= -0.000000000659 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.297298972623423E-01 IErMin= 7 ErrMin= 2.48D-07 ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 8.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.834D-02-0.192D-01 0.293D-01-0.674D-01 0.188D+00-0.570D+00 Coeff-Com: 0.143D+01 Coeff: 0.834D-02-0.192D-01 0.293D-01-0.674D-01 0.188D+00-0.570D+00 Coeff: 0.143D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.44D-07 MaxDP=1.57D-06 DE=-6.59D-10 OVMax= 1.80D-06 Cycle 8 Pass 1 IDiag 3: E= 0.297298972370470E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.297298972370470E-01 IErMin= 8 ErrMin= 5.36D-08 ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.317D-02-0.487D-02 0.120D-01-0.375D-01 0.137D+00 Coeff-Com: -0.467D+00 0.136D+01 Coeff: -0.138D-02 0.317D-02-0.487D-02 0.120D-01-0.375D-01 0.137D+00 Coeff: -0.467D+00 0.136D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=2.51D-07 DE=-2.53D-11 OVMax= 2.96D-07 Cycle 9 Pass 1 IDiag 3: E= 0.297298972360807E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.297298972360807E-01 IErMin= 9 ErrMin= 1.65D-08 ErrMax= 1.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.127D-02 0.196D-02-0.497D-02 0.164D-01-0.637D-01 Coeff-Com: 0.245D+00-0.990D+00 0.180D+01 Coeff: 0.553D-03-0.127D-02 0.196D-02-0.497D-02 0.164D-01-0.637D-01 Coeff: 0.245D+00-0.990D+00 0.180D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=1.98D-07 DE=-9.66D-13 OVMax= 1.78D-07 Cycle 10 Pass 1 IDiag 3: E= 0.297298972359101E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.17D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.297298972359101E-01 IErMin=10 ErrMin= 5.17D-09 ErrMax= 5.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-15 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-04 0.193D-03-0.301D-03 0.928D-03-0.387D-02 0.180D-01 Coeff-Com: -0.792D-01 0.375D+00-0.915D+00 0.160D+01 Coeff: -0.840D-04 0.193D-03-0.301D-03 0.928D-03-0.387D-02 0.180D-01 Coeff: -0.792D-01 0.375D+00-0.915D+00 0.160D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=6.50D-08 DE=-1.71D-13 OVMax= 5.86D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.297298972359E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0006 KE=-5.057091719148D+01 PE=-2.007831989852D+02 EE= 1.151672904887D+02 Leave Link 502 at Thu Oct 1 10:36:03 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 10:36:03 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 10:36:03 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 10:36:03 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.22567305D-06-1.52010289D-01 1.33892470D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000918840 0.000671492 0.000131770 2 1 -0.000151283 -0.000009979 0.000078733 3 1 -0.000081933 -0.000155631 -0.000031204 4 6 -0.000440341 -0.000574817 -0.000234739 5 1 -0.000027383 0.000124237 -0.000069619 6 6 -0.000151007 -0.000079357 0.000940812 7 1 0.000062192 0.000163209 -0.000258522 8 1 0.000042701 -0.000139133 -0.000420424 9 6 0.000151165 -0.000079609 -0.000941125 10 1 -0.000062220 0.000163217 0.000258449 11 1 -0.000042714 -0.000139039 0.000420465 12 6 0.000440169 -0.000574680 0.000235533 13 1 0.000027301 0.000124180 0.000069231 14 6 -0.000918326 0.000671973 -0.000131075 15 1 0.000151098 -0.000010216 -0.000079095 16 1 0.000081741 -0.000155845 0.000030810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941125 RMS 0.000364215 Leave Link 716 at Thu Oct 1 10:36:03 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 0.000854170 RMS 0.000191564 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 = .19156D-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= -2.94D-05 DEPred=-1.93D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 7.9455D-01 2.8736D-01 Trust test= 1.52D+00 RLast= 9.58D-02 DXMaxT set to 4.72D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.00258 0.00649 0.01750 0.01762 Eigenvalues --- 0.03189 0.03198 0.03198 0.03244 0.04120 Eigenvalues --- 0.04125 0.05357 0.05896 0.09150 0.09525 Eigenvalues --- 0.12649 0.12702 0.15948 0.16000 0.16000 Eigenvalues --- 0.16000 0.16206 0.16763 0.21845 0.21884 Eigenvalues --- 0.22000 0.22155 0.27955 0.31467 0.32659 Eigenvalues --- 0.35176 0.35332 0.35561 0.35756 0.36355 Eigenvalues --- 0.36656 0.36689 0.36806 0.36875 0.37149 Eigenvalues --- 0.62909 0.93100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.66196238D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.94D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2417800677D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.84D-06 Info= 0 Equed=N FErr= 3.21D-12 BErr= 4.25D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.61384 -1.33782 -0.27602 Iteration 1 RMS(Cart)= 0.04153644 RMS(Int)= 0.00083105 Iteration 2 RMS(Cart)= 0.00122302 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000876 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 4.72D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04095 0.00006 0.00014 -0.00000 0.00014 2.04109 R2 2.04133 -0.00006 0.00092 -0.00056 0.00037 2.04169 R3 2.51454 0.00085 -0.00229 0.00149 -0.00080 2.51374 R4 2.06352 -0.00006 -0.00043 -0.00001 -0.00043 2.06308 R5 2.83535 0.00025 -0.00209 0.00187 -0.00022 2.83513 R6 2.09888 -0.00029 0.00158 -0.00114 0.00044 2.09932 R7 2.09809 -0.00037 0.00180 -0.00147 0.00033 2.09842 R8 2.90479 0.00022 -0.00622 0.00294 -0.00328 2.90151 R9 2.09888 -0.00029 0.00158 -0.00114 0.00044 2.09932 R10 2.09809 -0.00037 0.00180 -0.00147 0.00033 2.09842 R11 2.83535 0.00025 -0.00209 0.00187 -0.00022 2.83513 R12 2.06352 -0.00006 -0.00042 -0.00001 -0.00043 2.06309 R13 2.51454 0.00085 -0.00229 0.00149 -0.00080 2.51374 R14 2.04095 0.00006 0.00014 -0.00000 0.00014 2.04109 R15 2.04133 -0.00006 0.00092 -0.00056 0.00037 2.04169 A1 1.96709 0.00022 -0.00955 0.00468 -0.00487 1.96222 A2 2.16382 -0.00010 0.00471 -0.00226 0.00244 2.16626 A3 2.15228 -0.00012 0.00485 -0.00242 0.00243 2.15471 A4 2.12263 -0.00009 -0.00016 -0.00067 -0.00084 2.12179 A5 2.16025 0.00010 0.00073 0.00013 0.00086 2.16111 A6 2.00030 -0.00002 -0.00057 0.00054 -0.00003 2.00026 A7 1.90805 -0.00002 -0.00238 0.00035 -0.00205 1.90600 A8 1.94456 -0.00005 -0.00135 0.00032 -0.00106 1.94350 A9 1.93692 0.00005 0.00663 -0.00225 0.00436 1.94127 A10 1.83674 0.00012 -0.00932 0.00484 -0.00448 1.83226 A11 1.92440 -0.00008 0.00276 -0.00173 0.00103 1.92543 A12 1.91075 -0.00002 0.00294 -0.00121 0.00172 1.91247 A13 1.92440 -0.00008 0.00276 -0.00173 0.00103 1.92543 A14 1.91075 -0.00002 0.00294 -0.00121 0.00172 1.91247 A15 1.93692 0.00005 0.00663 -0.00225 0.00436 1.94127 A16 1.83674 0.00012 -0.00932 0.00484 -0.00448 1.83226 A17 1.90805 -0.00002 -0.00238 0.00036 -0.00205 1.90600 A18 1.94456 -0.00005 -0.00135 0.00032 -0.00106 1.94350 A19 2.00030 -0.00002 -0.00057 0.00054 -0.00003 2.00026 A20 2.16025 0.00010 0.00074 0.00013 0.00086 2.16112 A21 2.12263 -0.00009 -0.00017 -0.00067 -0.00084 2.12179 A22 2.16382 -0.00010 0.00470 -0.00226 0.00244 2.16626 A23 2.15228 -0.00012 0.00485 -0.00242 0.00243 2.15470 A24 1.96709 0.00022 -0.00955 0.00468 -0.00487 1.96222 D1 3.13674 0.00002 -0.00243 0.00190 -0.00054 3.13620 D2 -0.00870 -0.00000 -0.00311 0.00037 -0.00274 -0.01144 D3 -0.00434 -0.00000 -0.00115 0.00051 -0.00063 -0.00497 D4 3.13341 -0.00003 -0.00183 -0.00101 -0.00284 3.13057 D5 -2.07158 0.00004 0.05366 0.00045 0.05410 -2.01747 D6 -0.04886 0.00015 0.04003 0.00676 0.04680 -0.00207 D7 2.08522 0.00013 0.04750 0.00384 0.05135 2.13657 D8 1.06641 0.00002 0.05303 -0.00098 0.05204 1.11845 D9 3.08913 0.00013 0.03939 0.00533 0.04473 3.13386 D10 -1.05997 0.00011 0.04687 0.00241 0.04928 -1.01069 D11 1.00995 0.00004 0.01848 -0.00425 0.01422 1.02417 D12 -1.00281 -0.00005 0.02647 -0.00842 0.01806 -0.98475 D13 3.12676 -0.00001 0.02170 -0.00646 0.01524 -3.14119 D14 -1.10685 0.00009 0.01525 -0.00204 0.01320 -1.09365 D15 -3.11962 0.00000 0.02325 -0.00620 0.01704 -3.10257 D16 1.00995 0.00004 0.01848 -0.00425 0.01422 1.02417 D17 -3.11962 0.00000 0.02324 -0.00620 0.01704 -3.10257 D18 1.15081 -0.00008 0.03124 -0.01037 0.02088 1.17169 D19 -1.00281 -0.00005 0.02647 -0.00842 0.01806 -0.98475 D20 -1.06002 0.00011 0.04690 0.00239 0.04930 -1.01073 D21 2.08516 0.00013 0.04751 0.00386 0.05137 2.13653 D22 1.06636 0.00002 0.05306 -0.00100 0.05205 1.11842 D23 -2.07164 0.00004 0.05367 0.00046 0.05413 -2.01751 D24 3.08908 0.00013 0.03942 0.00532 0.04475 3.13382 D25 -0.04892 0.00015 0.04003 0.00678 0.04682 -0.00211 D26 -0.00870 -0.00000 -0.00312 0.00037 -0.00274 -0.01144 D27 3.13343 -0.00003 -0.00179 -0.00106 -0.00284 3.13058 D28 3.13673 0.00002 -0.00247 0.00193 -0.00053 3.13619 D29 -0.00433 -0.00001 -0.00114 0.00051 -0.00063 -0.00496 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.122917 0.001800 NO RMS Displacement 0.041581 0.001200 NO Predicted change in Energy=-2.810604D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:03 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 2.837621 0.609399 0.043471 2 1 0 2.710879 1.459836 0.697160 3 1 0 3.805985 0.598412 -0.435540 4 6 0 1.910536 -0.323597 -0.155274 5 1 0 2.081362 -1.164452 -0.830306 6 6 0 0.568678 -0.323817 0.515757 7 1 0 0.490523 -1.213636 1.176241 8 1 0 0.455688 0.548016 1.194142 9 6 0 -0.568680 -0.323890 -0.515705 10 1 0 -0.490535 -1.213811 -1.176052 11 1 0 -0.455679 0.547837 -1.194225 12 6 0 -1.910536 -0.323549 0.155328 13 1 0 -2.081383 -1.164316 0.830467 14 6 0 -2.837596 0.609449 -0.043524 15 1 0 -2.710831 1.459806 -0.697313 16 1 0 -3.805954 0.598552 0.435500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080100 0.000000 3 H 1.080417 1.795638 0.000000 4 C 1.330213 2.132563 2.126353 0.000000 5 H 2.117065 3.101022 2.497571 1.091736 0.000000 6 C 2.498409 2.793448 3.497946 1.500289 2.192434 7 H 3.180487 3.508127 4.107755 2.140454 2.561137 8 H 2.646020 2.482800 3.725976 2.167306 3.110266 9 C 3.575834 3.925331 4.471550 2.505279 2.797899 10 H 3.985969 4.572348 4.721504 2.756739 2.595502 11 H 3.518736 3.799496 4.328966 2.727231 3.082361 12 C 4.840238 4.983124 5.820460 3.833676 4.196885 13 H 5.287914 5.465320 6.274639 4.196894 4.481809 14 C 5.675883 5.661921 6.655146 4.840229 5.287901 15 H 5.661914 5.598169 6.578709 4.983108 5.465303 16 H 6.655140 6.578707 7.661614 5.820449 6.274626 6 7 8 9 10 6 C 0.000000 7 H 1.110912 0.000000 8 H 1.110435 1.762087 0.000000 9 C 1.535414 2.185461 2.175575 0.000000 10 H 2.185461 2.548678 3.101160 1.110912 0.000000 11 H 2.175575 3.101160 2.556342 1.110436 1.762087 12 C 2.505277 2.756738 2.727229 1.500288 2.140454 13 H 2.797911 2.595514 3.082381 2.192434 2.561126 14 C 3.575819 3.985955 3.518708 2.498411 3.180502 15 H 3.925306 4.572326 3.799448 2.793451 3.508153 16 H 4.471533 4.721486 4.328935 3.497947 4.107769 11 12 13 14 15 11 H 0.000000 12 C 2.167306 0.000000 13 H 3.110267 1.091738 0.000000 14 C 2.646022 1.330213 2.117064 0.000000 15 H 2.482805 2.132563 3.101022 1.080100 0.000000 16 H 3.725979 2.126352 2.497569 1.080417 1.795638 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= 3.32D-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 2.837754 0.609416 0.032930 2 1 0 2.713437 1.459829 0.687117 3 1 0 3.804330 0.598456 -0.449679 4 6 0 1.909944 -0.323579 -0.162399 5 1 0 2.078264 -1.164409 -0.838093 6 6 0 0.570591 -0.323836 0.513618 7 1 0 0.494900 -1.213680 1.174356 8 1 0 0.460117 0.547972 1.192451 9 6 0 -0.570596 -0.323881 -0.513606 10 1 0 -0.494900 -1.213777 -1.174273 11 1 0 -0.460127 0.547873 -1.192510 12 6 0 -1.909947 -0.323576 0.162413 13 1 0 -2.078274 -1.164369 0.838151 14 6 0 -2.837747 0.609422 -0.032956 15 1 0 -2.713422 1.459804 -0.687180 16 1 0 -3.804317 0.598499 0.449667 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4249712 1.4129295 1.3750364 Leave Link 202 at Thu Oct 1 10:36:03 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= 101.020696503 ECS= 2.826911785 EG= 0.286830973 EHC= 0.000482199 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.134921459 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 136.1338649967 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 10:36:03 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 10:36:03 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 10:36:03 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_anti1.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000005 -0.001069 -0.000000 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 10:36:03 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= 0.337683234172914E-01 DIIS: error= 4.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.337683234172914E-01 IErMin= 1 ErrMin= 4.15D-03 ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-04 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-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=1.66D-03 MaxDP=1.37D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308396954569616E-01 Delta-E= -0.002928627960 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308396954569616E-01 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.913D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.893D+00 0.189D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=1.42D-02 DE=-2.93D-03 OVMax= 1.39D-02 Cycle 3 Pass 1 IDiag 3: E= 0.297262326332657E-01 Delta-E= -0.001113462824 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297262326332657E-01 IErMin= 3 ErrMin= 2.82D-04 ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.532D+00-0.121D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.531D+00-0.120D+01 0.167D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=2.29D-03 DE=-1.11D-03 OVMax= 2.77D-03 Cycle 4 Pass 1 IDiag 3: E= 0.296954062722818E-01 Delta-E= -0.000030826361 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.296954062722818E-01 IErMin= 4 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D+00 0.657D+00-0.975D+00 0.161D+01 Coeff: -0.288D+00 0.657D+00-0.975D+00 0.161D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.41D-05 MaxDP=2.53D-04 DE=-3.08D-05 OVMax= 6.07D-04 Cycle 5 Pass 1 IDiag 3: E= 0.296946096774491E-01 Delta-E= -0.000000796595 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.296946096774491E-01 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.246D+00 0.371D+00-0.791D+00 0.156D+01 Coeff: 0.108D+00-0.246D+00 0.371D+00-0.791D+00 0.156D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=6.63D-05 DE=-7.97D-07 OVMax= 1.81D-04 Cycle 6 Pass 1 IDiag 3: E= 0.296945550214502E-01 Delta-E= -0.000000054656 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.296945550214502E-01 IErMin= 6 ErrMin= 2.47D-06 ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 6.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-01 0.481D-01-0.732D-01 0.178D+00-0.522D+00 0.139D+01 Coeff: -0.211D-01 0.481D-01-0.732D-01 0.178D+00-0.522D+00 0.139D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=1.30D-05 DE=-5.47D-08 OVMax= 2.94D-05 Cycle 7 Pass 1 IDiag 3: E= 0.296945528502874E-01 Delta-E= -0.000000002171 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.296945528502874E-01 IErMin= 7 ErrMin= 5.38D-07 ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.567D-02 0.889D-02-0.295D-01 0.131D+00-0.579D+00 Coeff-Com: 0.147D+01 Coeff: 0.248D-02-0.567D-02 0.889D-02-0.295D-01 0.131D+00-0.579D+00 Coeff: 0.147D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.09D-07 MaxDP=3.01D-06 DE=-2.17D-09 OVMax= 4.35D-06 Cycle 8 Pass 1 IDiag 3: E= 0.296945527483956E-01 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.296945527483956E-01 IErMin= 8 ErrMin= 7.49D-08 ErrMax= 7.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 1.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-03 0.597D-03-0.100D-02 0.512D-02-0.295D-01 0.152D+00 Coeff-Com: -0.477D+00 0.135D+01 Coeff: -0.261D-03 0.597D-03-0.100D-02 0.512D-02-0.295D-01 0.152D+00 Coeff: -0.477D+00 0.135D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=6.20D-08 MaxDP=3.58D-07 DE=-1.02D-10 OVMax= 4.29D-07 Cycle 9 Pass 1 IDiag 3: E= 0.296945527464061E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.296945527464061E-01 IErMin= 9 ErrMin= 1.71D-08 ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 3.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-04-0.133D-03 0.249D-03-0.180D-02 0.117D-01-0.637D-01 Coeff-Com: 0.211D+00-0.730D+00 0.157D+01 Coeff: 0.578D-04-0.133D-03 0.249D-03-0.180D-02 0.117D-01-0.637D-01 Coeff: 0.211D+00-0.730D+00 0.157D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.03D-07 DE=-1.99D-12 OVMax= 1.18D-07 Cycle 10 Pass 1 IDiag 3: E= 0.296945527460366E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.90D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.296945527460366E-01 IErMin=10 ErrMin= 5.90D-09 ErrMax= 5.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 2.52D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-05 0.334D-05-0.251D-04 0.581D-03-0.446D-02 0.256D-01 Coeff-Com: -0.873D-01 0.321D+00-0.891D+00 0.164D+01 Coeff: -0.130D-05 0.334D-05-0.251D-04 0.581D-03-0.446D-02 0.256D-01 Coeff: -0.873D-01 0.321D+00-0.891D+00 0.164D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=5.15D-08 DE=-3.69D-13 OVMax= 4.80D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.296945527460E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0006 KE=-5.057284536422D+01 PE=-2.006126616715D+02 EE= 1.150813365917D+02 Leave Link 502 at Thu Oct 1 10:36:03 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 10:36:04 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 10:36:04 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 10:36:04 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.57499239D-06-1.52967963D-01 1.00801936D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001502615 0.001316569 0.000347517 2 1 -0.000405850 -0.000106214 0.000142612 3 1 -0.000229476 -0.000396759 -0.000162778 4 6 -0.000753061 -0.000822346 -0.000500567 5 1 -0.000004588 -0.000045323 -0.000161832 6 6 0.000222803 0.000035514 0.001914530 7 1 0.000017214 -0.000040670 -0.000374773 8 1 -0.000034327 0.000059254 -0.000587470 9 6 -0.000222689 0.000035267 -0.001914936 10 1 -0.000017212 -0.000040683 0.000374795 11 1 0.000034307 0.000059382 0.000587516 12 6 0.000752609 -0.000822518 0.000501500 13 1 0.000004665 -0.000045105 0.000161357 14 6 -0.001501957 0.001316939 -0.000347015 15 1 0.000405656 -0.000106396 -0.000142894 16 1 0.000229291 -0.000396911 0.000162438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914936 RMS 0.000654340 Leave Link 716 at Thu Oct 1 10:36:04 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 0.001224007 RMS 0.000291908 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 = .29191D-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= -3.53D-05 DEPred=-2.81D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 7.9455D-01 5.4075D-01 Trust test= 1.26D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00248 0.00649 0.01749 0.01766 Eigenvalues --- 0.03193 0.03198 0.03198 0.03242 0.04088 Eigenvalues --- 0.04089 0.05340 0.05986 0.09203 0.09782 Eigenvalues --- 0.12604 0.12736 0.15897 0.16000 0.16000 Eigenvalues --- 0.16000 0.16126 0.16705 0.21840 0.21895 Eigenvalues --- 0.22000 0.23694 0.27998 0.31467 0.33064 Eigenvalues --- 0.35176 0.35358 0.35561 0.35853 0.36355 Eigenvalues --- 0.36656 0.36746 0.36806 0.36898 0.38645 Eigenvalues --- 0.62909 0.88175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.91820219D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -3.53D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2849878794D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 8.55D-07 Info= 0 Equed=N FErr= 6.30D-11 BErr= 3.94D-17 Old DIIS coefficients: 3.73821 -3.17932 -0.43875 0.87986 DidBck=F Rises=F RFO-DIIS coefs: 2.68336 -2.00000 -0.31495 0.63158 Iteration 1 RMS(Cart)= 0.07841114 RMS(Int)= 0.00289107 Iteration 2 RMS(Cart)= 0.00416014 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 ITry= 1 IFail=0 DXMaxC= 2.07D-01 DCOld= 1.00D+10 DXMaxT= 5.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04109 0.00005 0.00029 -0.00018 0.00011 2.04120 R2 2.04169 -0.00013 -0.00016 -0.00006 -0.00022 2.04147 R3 2.51374 0.00122 0.00089 -0.00022 0.00068 2.51441 R4 2.06308 0.00013 -0.00093 0.00040 -0.00053 2.06255 R5 2.83513 0.00025 -0.00082 0.00128 0.00045 2.83559 R6 2.09932 -0.00019 -0.00134 0.00062 -0.00073 2.09859 R7 2.09842 -0.00031 -0.00176 0.00025 -0.00151 2.09691 R8 2.90151 0.00065 -0.00079 -0.00016 -0.00095 2.90056 R9 2.09932 -0.00019 -0.00134 0.00062 -0.00072 2.09859 R10 2.09842 -0.00031 -0.00176 0.00025 -0.00151 2.09691 R11 2.83513 0.00025 -0.00082 0.00128 0.00045 2.83559 R12 2.06309 0.00013 -0.00093 0.00040 -0.00053 2.06255 R13 2.51374 0.00122 0.00089 -0.00022 0.00068 2.51441 R14 2.04109 0.00005 0.00029 -0.00018 0.00011 2.04120 R15 2.04169 -0.00013 -0.00016 -0.00006 -0.00022 2.04147 A1 1.96222 0.00062 -0.00099 0.00078 -0.00021 1.96201 A2 2.16626 -0.00028 0.00061 -0.00032 0.00028 2.16654 A3 2.15471 -0.00034 0.00038 -0.00046 -0.00007 2.15463 A4 2.12179 0.00002 -0.00104 -0.00040 -0.00145 2.12035 A5 2.16111 -0.00007 0.00108 -0.00043 0.00064 2.16176 A6 2.00026 0.00005 -0.00005 0.00083 0.00078 2.00104 A7 1.90600 0.00006 -0.00310 -0.00027 -0.00335 1.90265 A8 1.94350 0.00010 -0.00238 0.00078 -0.00158 1.94192 A9 1.94127 -0.00024 0.00268 0.00085 0.00356 1.94483 A10 1.83226 0.00023 0.00020 0.00058 0.00077 1.83303 A11 1.92543 -0.00006 0.00011 -0.00046 -0.00033 1.92510 A12 1.91247 -0.00006 0.00220 -0.00152 0.00070 1.91318 A13 1.92543 -0.00006 0.00011 -0.00046 -0.00033 1.92511 A14 1.91247 -0.00006 0.00220 -0.00152 0.00070 1.91318 A15 1.94127 -0.00024 0.00268 0.00085 0.00356 1.94483 A16 1.83226 0.00023 0.00020 0.00058 0.00077 1.83303 A17 1.90600 0.00006 -0.00311 -0.00027 -0.00335 1.90265 A18 1.94350 0.00010 -0.00238 0.00078 -0.00158 1.94192 A19 2.00026 0.00005 -0.00005 0.00083 0.00078 2.00104 A20 2.16112 -0.00008 0.00108 -0.00043 0.00064 2.16176 A21 2.12179 0.00002 -0.00104 -0.00040 -0.00144 2.12035 A22 2.16626 -0.00028 0.00061 -0.00032 0.00028 2.16654 A23 2.15470 -0.00034 0.00038 -0.00046 -0.00007 2.15463 A24 1.96222 0.00062 -0.00099 0.00078 -0.00021 1.96201 D1 3.13620 0.00002 -0.00041 0.00029 -0.00012 3.13608 D2 -0.01144 0.00000 -0.00351 -0.00051 -0.00402 -0.01546 D3 -0.00497 0.00001 0.00051 -0.00055 -0.00005 -0.00502 D4 3.13057 -0.00001 -0.00259 -0.00135 -0.00394 3.12663 D5 -2.01747 -0.00009 0.06499 0.03346 0.09845 -1.91902 D6 -0.00207 0.00028 0.06204 0.03445 0.09649 0.09442 D7 2.13657 0.00010 0.06515 0.03366 0.09881 2.23538 D8 1.11845 -0.00011 0.06209 0.03270 0.09479 1.21323 D9 3.13386 0.00026 0.05913 0.03369 0.09283 -3.05650 D10 -1.01069 0.00008 0.06225 0.03290 0.09514 -0.91555 D11 1.02417 0.00008 0.01405 0.00166 0.01571 1.03989 D12 -0.98475 -0.00012 0.01248 0.00210 0.01456 -0.97019 D13 -3.14119 -0.00004 0.01206 0.00158 0.01364 -3.12755 D14 -1.09365 0.00020 0.01603 0.00174 0.01779 -1.07586 D15 -3.10257 -0.00000 0.01446 0.00218 0.01664 -3.08593 D16 1.02417 0.00008 0.01405 0.00166 0.01571 1.03989 D17 -3.10257 -0.00000 0.01446 0.00218 0.01664 -3.08593 D18 1.17169 -0.00021 0.01289 0.00261 0.01549 1.18718 D19 -0.98475 -0.00012 0.01247 0.00210 0.01456 -0.97019 D20 -1.01073 0.00008 0.06228 0.03291 0.09518 -0.91555 D21 2.13653 0.00010 0.06517 0.03367 0.09884 2.23538 D22 1.11842 -0.00011 0.06211 0.03271 0.09482 1.21324 D23 -2.01751 -0.00009 0.06501 0.03347 0.09849 -1.91903 D24 3.13382 0.00026 0.05916 0.03370 0.09286 -3.05650 D25 -0.00211 0.00028 0.06206 0.03446 0.09653 0.09442 D26 -0.01144 0.00000 -0.00351 -0.00051 -0.00402 -0.01546 D27 3.13058 -0.00001 -0.00258 -0.00136 -0.00395 3.12664 D28 3.13619 0.00002 -0.00042 0.00030 -0.00012 3.13607 D29 -0.00496 0.00001 0.00051 -0.00055 -0.00005 -0.00501 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.207441 0.001800 NO RMS Displacement 0.078726 0.001200 NO Predicted change in Energy=-1.859772D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:04 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 2.877815 0.576033 0.076671 2 1 0 2.795719 1.368662 0.805874 3 1 0 3.838490 0.568700 -0.417389 4 6 0 1.909468 -0.296812 -0.189538 5 1 0 2.037401 -1.078861 -0.940075 6 6 0 0.578841 -0.306557 0.503947 7 1 0 0.519032 -1.200966 1.159484 8 1 0 0.475952 0.559923 1.189452 9 6 0 -0.578838 -0.306614 -0.503887 10 1 0 -0.519047 -1.201112 -1.159305 11 1 0 -0.475932 0.559771 -1.189510 12 6 0 -1.909465 -0.296750 0.189594 13 1 0 -2.037413 -1.078694 0.940240 14 6 0 -2.877795 0.576077 -0.076730 15 1 0 -2.795684 1.368609 -0.806037 16 1 0 -3.838467 0.568832 0.417338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080156 0.000000 3 H 1.080299 1.795462 0.000000 4 C 1.330571 2.133093 2.126535 0.000000 5 H 2.116303 3.100605 2.496313 1.091455 0.000000 6 C 2.499362 2.795007 3.498606 1.500528 2.192954 7 H 3.145483 3.451279 4.078854 2.137912 2.593936 8 H 2.647165 2.486465 3.726751 2.165774 3.107832 9 C 3.614493 3.988692 4.504048 2.508103 2.762487 10 H 4.027971 4.631775 4.761387 2.766929 2.568742 11 H 3.584843 3.916576 4.382978 2.724668 3.010677 12 C 4.867499 5.029131 5.844350 3.837707 4.179187 13 H 5.257693 5.419111 6.251664 4.179188 4.487727 14 C 5.757654 5.796201 6.724923 4.867500 5.257694 15 H 5.796200 5.819110 6.693517 5.029131 5.419113 16 H 6.724920 6.693513 7.722205 5.844348 6.251663 6 7 8 9 10 6 C 0.000000 7 H 1.110528 0.000000 8 H 1.109636 1.761670 0.000000 9 C 1.534911 2.184488 2.175056 0.000000 10 H 2.184489 2.540549 3.099665 1.110528 0.000000 11 H 2.175056 3.099665 2.562332 1.109636 1.761669 12 C 2.508103 2.766928 2.724668 1.500528 2.137911 13 H 2.762487 2.568741 3.010677 2.192955 2.593937 14 C 3.614494 4.027970 3.584843 2.499362 3.145483 15 H 3.988691 4.631774 3.916574 2.795009 3.451281 16 H 4.504045 4.761383 4.382973 3.498606 4.078855 11 12 13 14 15 11 H 0.000000 12 C 2.165773 0.000000 13 H 3.107833 1.091456 0.000000 14 C 2.647167 1.330571 2.116303 0.000000 15 H 2.486467 2.133093 3.100605 1.080156 0.000000 16 H 3.726753 2.126535 2.496311 1.080299 1.795463 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= 6.80D-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 2.878354 0.573727 0.052154 2 1 0 2.802473 1.366308 0.782081 3 1 0 3.834781 0.566434 -0.450081 4 6 0 1.907781 -0.299110 -0.205843 5 1 0 2.029316 -1.081110 -0.957493 6 6 0 0.583116 -0.308912 0.498963 7 1 0 0.528908 -1.203363 1.154930 8 1 0 0.486069 0.557523 1.185376 9 6 0 -0.583116 -0.308917 -0.498961 10 1 0 -0.528908 -1.203372 -1.154922 11 1 0 -0.486069 0.557513 -1.185382 12 6 0 -1.907781 -0.299109 0.205844 13 1 0 -2.029315 -1.081102 0.957503 14 6 0 -2.878355 0.573726 -0.052158 15 1 0 -2.802473 1.366304 -0.782088 16 1 0 -3.834778 0.566440 0.450084 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0547092 1.3837290 1.3592416 Leave Link 202 at Thu Oct 1 10:36:04 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= 100.872413506 ECS= 2.827750080 EG= 0.286842930 EHC= 0.000482693 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.987489209 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 135.9864327458 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 10:36:04 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 10:36:04 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 10:36:04 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_anti1.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000013 -0.002050 -0.000000 Ang= -0.23 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:04 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= 0.439347038895903E-01 DIIS: error= 7.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.439347038895903E-01 IErMin= 1 ErrMin= 7.32D-03 ErrMax= 7.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 2.14D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.32D-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=3.11D-03 MaxDP=2.85D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.336595959270483E-01 Delta-E= -0.010275107963 Rises=F Damp=F DIIS: error= 3.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.336595959270483E-01 IErMin= 2 ErrMin= 3.91D-03 ErrMax= 3.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-04 BMatP= 2.14D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.91D-02 Coeff-Com: -0.921D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.885D+00 0.189D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.13D-03 MaxDP=2.93D-02 DE=-1.03D-02 OVMax= 2.65D-02 Cycle 3 Pass 1 IDiag 3: E= 0.297348449931860E-01 Delta-E= -0.003924750934 Rises=F Damp=F DIIS: error= 5.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297348449931860E-01 IErMin= 3 ErrMin= 5.46D-04 ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 5.48D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 Coeff-Com: 0.528D+00-0.120D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.525D+00-0.120D+01 0.167D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.76D-04 MaxDP=4.74D-03 DE=-3.92D-03 OVMax= 5.53D-03 Cycle 4 Pass 1 IDiag 3: E= 0.296241248207139E-01 Delta-E= -0.000110720172 Rises=F Damp=F DIIS: error= 4.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.296241248207139E-01 IErMin= 4 ErrMin= 4.93D-05 ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D+00 0.491D+00-0.747D+00 0.147D+01 Coeff: -0.214D+00 0.491D+00-0.747D+00 0.147D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=7.41D-05 MaxDP=4.33D-04 DE=-1.11D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 3: E= 0.296215729853486E-01 Delta-E= -0.000002551835 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.296215729853486E-01 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-01-0.135D+00 0.215D+00-0.698D+00 0.156D+01 Coeff: 0.588D-01-0.135D+00 0.215D+00-0.698D+00 0.156D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.44D-04 DE=-2.55D-06 OVMax= 4.10D-04 Cycle 6 Pass 1 IDiag 3: E= 0.296212998259762E-01 Delta-E= -0.000000273159 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.296212998259762E-01 IErMin= 6 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.250D-01-0.411D-01 0.174D+00-0.562D+00 0.142D+01 Coeff: -0.108D-01 0.250D-01-0.411D-01 0.174D+00-0.562D+00 0.142D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=2.79D-05 DE=-2.73D-07 OVMax= 7.23D-05 Cycle 7 Pass 1 IDiag 3: E= 0.296212890547167E-01 Delta-E= -0.000000010771 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.296212890547167E-01 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.252D-02 0.474D-02-0.321D-01 0.138D+00-0.544D+00 Coeff-Com: 0.143D+01 Coeff: 0.109D-02-0.252D-02 0.474D-02-0.321D-01 0.138D+00-0.544D+00 Coeff: 0.143D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=5.54D-06 DE=-1.08D-08 OVMax= 9.59D-06 Cycle 8 Pass 1 IDiag 3: E= 0.296212886000831E-01 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.296212886000831E-01 IErMin= 8 ErrMin= 1.81D-07 ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-12 BMatP= 7.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-04 0.220D-03-0.607D-03 0.699D-02-0.347D-01 0.161D+00 Coeff-Com: -0.547D+00 0.141D+01 Coeff: -0.923D-04 0.220D-03-0.607D-03 0.699D-02-0.347D-01 0.161D+00 Coeff: -0.547D+00 0.141D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=7.69D-07 DE=-4.55D-10 OVMax= 1.21D-06 Cycle 9 Pass 1 IDiag 3: E= 0.296212885860996E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.296212885860996E-01 IErMin= 9 ErrMin= 3.77D-08 ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 2.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-05-0.119D-04 0.137D-03-0.254D-02 0.136D-01-0.674D-01 Coeff-Com: 0.245D+00-0.740D+00 0.155D+01 Coeff: 0.342D-05-0.119D-04 0.137D-03-0.254D-02 0.136D-01-0.674D-01 Coeff: 0.245D+00-0.740D+00 0.155D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=2.25D-07 DE=-1.40D-11 OVMax= 3.07D-07 Cycle 10 Pass 1 IDiag 3: E= 0.296212885853322E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.296212885853322E-01 IErMin=10 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-15 BMatP= 1.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05 0.687D-05-0.583D-04 0.103D-02-0.552D-02 0.274D-01 Coeff-Com: -0.998D-01 0.310D+00-0.811D+00 0.158D+01 Coeff: -0.233D-05 0.687D-05-0.583D-04 0.103D-02-0.552D-02 0.274D-01 Coeff: -0.998D-01 0.310D+00-0.811D+00 0.158D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=1.01D-07 DE=-7.67D-13 OVMax= 8.49D-08 Cycle 11 Pass 1 IDiag 3: E= 0.296212885853038E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.44D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.296212885853038E-01 IErMin=11 ErrMin= 3.44D-09 ErrMax= 3.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-16 BMatP= 7.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-07-0.739D-06 0.243D-04-0.483D-03 0.264D-02-0.132D-01 Coeff-Com: 0.485D-01-0.153D+00 0.422D+00-0.984D+00 0.168D+01 Coeff: -0.113D-07-0.739D-06 0.243D-04-0.483D-03 0.264D-02-0.132D-01 Coeff: 0.485D-01-0.153D+00 0.422D+00-0.984D+00 0.168D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.95D-09 MaxDP=3.51D-08 DE=-2.84D-14 OVMax= 2.18D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.296212885853E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0006 KE=-5.057646029152D+01 PE=-2.003078669094D+02 EE= 1.149275157436D+02 Leave Link 502 at Thu Oct 1 10:36:04 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 10:36:04 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 10:36:05 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 10:36:05 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.33187492D-06-1.54620716D-01 4.06461504D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082802 0.001052215 0.000497917 2 1 -0.000413960 -0.000154773 0.000097742 3 1 -0.000237386 -0.000377734 -0.000227559 4 6 -0.000582989 -0.000482389 -0.000456043 5 1 0.000008073 -0.000203067 -0.000252503 6 6 0.000657371 0.000100449 0.001494116 7 1 -0.000021616 -0.000305889 -0.000124297 8 1 -0.000129732 0.000371189 -0.000303510 9 6 -0.000657470 0.000100300 -0.001494578 10 1 0.000021763 -0.000305949 0.000124363 11 1 0.000129759 0.000371247 0.000303510 12 6 0.000582732 -0.000482550 0.000456955 13 1 -0.000008025 -0.000202828 0.000252067 14 6 -0.001082314 0.001052561 -0.000497509 15 1 0.000413775 -0.000154912 -0.000097961 16 1 0.000237218 -0.000377868 0.000227288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494578 RMS 0.000536198 Leave Link 716 at Thu Oct 1 10:36:05 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 0.000750065 RMS 0.000252151 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 = .25215D-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 DE= -7.33D-05 DEPred=-1.86D-05 R= 3.94D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 9.0943D-01 1.0095D+00 Trust test= 3.94D+00 RLast= 3.36D-01 DXMaxT set to 9.09D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00241 0.00649 0.01748 0.01764 Eigenvalues --- 0.03193 0.03198 0.03198 0.03242 0.04070 Eigenvalues --- 0.04081 0.05334 0.05417 0.09238 0.09664 Eigenvalues --- 0.12617 0.12757 0.14847 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16309 0.21846 0.21933 Eigenvalues --- 0.22000 0.24046 0.26957 0.31467 0.35176 Eigenvalues --- 0.35198 0.35347 0.35561 0.35873 0.36355 Eigenvalues --- 0.36656 0.36755 0.36806 0.36890 0.40171 Eigenvalues --- 0.62909 0.82912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.49854723D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -7.33D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4419162670D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.60D-07 Info= 0 Equed=N FErr= 1.12D-09 BErr= 7.30D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.31D-07 Info= 0 Equed=N FErr= 2.43D-10 BErr= 9.01D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.03D-05 Info= 0 Equed=N FErr= 1.51D-11 BErr= 3.10D-17 Old DIIS coefficients: 3.40165 -4.37753 1.97588 0.00000 0.00000 RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.89770 -2.00000 1.10230 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09163560 RMS(Int)= 0.00372697 Iteration 2 RMS(Cart)= 0.00529168 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 ITry= 1 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 9.09D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04120 -0.00002 -0.00006 -0.00015 -0.00021 2.04099 R2 2.04147 -0.00010 -0.00060 0.00005 -0.00055 2.04092 R3 2.51441 0.00073 0.00149 -0.00016 0.00133 2.51575 R4 2.06255 0.00032 0.00000 0.00059 0.00059 2.06314 R5 2.83559 0.00003 0.00065 -0.00067 -0.00002 2.83557 R6 2.09859 0.00017 -0.00114 0.00136 0.00022 2.09882 R7 2.09691 0.00011 -0.00172 0.00097 -0.00075 2.09616 R8 2.90056 0.00075 0.00276 -0.00015 0.00261 2.90317 R9 2.09859 0.00017 -0.00114 0.00136 0.00022 2.09882 R10 2.09691 0.00011 -0.00172 0.00097 -0.00075 2.09616 R11 2.83559 0.00003 0.00065 -0.00067 -0.00002 2.83557 R12 2.06255 0.00032 -0.00000 0.00059 0.00059 2.06314 R13 2.51441 0.00073 0.00149 -0.00016 0.00133 2.51575 R14 2.04120 -0.00002 -0.00006 -0.00015 -0.00021 2.04099 R15 2.04147 -0.00010 -0.00060 0.00005 -0.00055 2.04092 A1 1.96201 0.00064 0.00518 -0.00012 0.00506 1.96707 A2 2.16654 -0.00028 -0.00244 0.00034 -0.00210 2.16445 A3 2.15463 -0.00036 -0.00274 -0.00022 -0.00296 2.15167 A4 2.12035 0.00017 -0.00038 0.00015 -0.00023 2.12012 A5 2.16176 -0.00032 -0.00037 -0.00155 -0.00192 2.15983 A6 2.00104 0.00015 0.00074 0.00137 0.00210 2.00314 A7 1.90265 0.00009 -0.00074 -0.00241 -0.00315 1.89951 A8 1.94192 0.00017 -0.00025 -0.00083 -0.00106 1.94086 A9 1.94483 -0.00033 -0.00161 0.00284 0.00123 1.94607 A10 1.83303 0.00019 0.00563 -0.00004 0.00561 1.83864 A11 1.92510 0.00001 -0.00143 0.00068 -0.00076 1.92434 A12 1.91318 -0.00010 -0.00126 -0.00042 -0.00168 1.91150 A13 1.92511 0.00001 -0.00143 0.00068 -0.00077 1.92434 A14 1.91318 -0.00010 -0.00126 -0.00042 -0.00168 1.91150 A15 1.94483 -0.00033 -0.00161 0.00284 0.00124 1.94607 A16 1.83303 0.00019 0.00563 -0.00004 0.00561 1.83864 A17 1.90265 0.00009 -0.00074 -0.00241 -0.00315 1.89951 A18 1.94192 0.00017 -0.00026 -0.00083 -0.00106 1.94086 A19 2.00104 0.00015 0.00074 0.00137 0.00210 2.00314 A20 2.16176 -0.00032 -0.00037 -0.00155 -0.00193 2.15983 A21 2.12035 0.00017 -0.00037 0.00015 -0.00022 2.12012 A22 2.16654 -0.00028 -0.00244 0.00034 -0.00210 2.16445 A23 2.15463 -0.00036 -0.00274 -0.00022 -0.00296 2.15167 A24 1.96201 0.00064 0.00518 -0.00012 0.00506 1.96707 D1 3.13608 0.00002 0.00048 0.00043 0.00091 3.13699 D2 -0.01546 0.00000 -0.00058 -0.00327 -0.00385 -0.01931 D3 -0.00502 0.00002 0.00066 0.00044 0.00109 -0.00392 D4 3.12663 0.00000 -0.00041 -0.00326 -0.00367 3.12296 D5 -1.91902 -0.00012 0.02874 0.08429 0.11304 -1.80598 D6 0.09442 0.00027 0.03504 0.08235 0.11737 0.21180 D7 2.23538 0.00003 0.03210 0.08324 0.11533 2.35071 D8 1.21323 -0.00013 0.02773 0.08082 0.10856 1.32180 D9 -3.05650 0.00025 0.03403 0.07887 0.11289 -2.94361 D10 -0.91555 0.00002 0.03109 0.07976 0.11085 -0.80470 D11 1.03989 0.00006 -0.00157 0.00569 0.00413 1.04401 D12 -0.97019 -0.00012 -0.00683 0.00559 -0.00124 -0.97143 D13 -3.12755 -0.00004 -0.00455 0.00499 0.00045 -3.12711 D14 -1.07586 0.00017 0.00141 0.00638 0.00780 -1.06806 D15 -3.08593 -0.00001 -0.00385 0.00629 0.00243 -3.08350 D16 1.03989 0.00006 -0.00157 0.00569 0.00413 1.04401 D17 -3.08593 -0.00001 -0.00385 0.00629 0.00243 -3.08350 D18 1.18718 -0.00020 -0.00911 0.00619 -0.00294 1.18424 D19 -0.97019 -0.00012 -0.00683 0.00559 -0.00124 -0.97143 D20 -0.91555 0.00002 0.03110 0.07978 0.11088 -0.80466 D21 2.23538 0.00003 0.03211 0.08327 0.11538 2.35075 D22 1.21324 -0.00013 0.02774 0.08084 0.10859 1.32183 D23 -1.91903 -0.00012 0.02875 0.08433 0.11309 -1.80594 D24 -3.05650 0.00025 0.03404 0.07889 0.11293 -2.94357 D25 0.09442 0.00027 0.03505 0.08238 0.11742 0.21184 D26 -0.01546 0.00001 -0.00058 -0.00327 -0.00385 -0.01931 D27 3.12664 0.00000 -0.00041 -0.00328 -0.00368 3.12295 D28 3.13607 0.00002 0.00048 0.00044 0.00092 3.13699 D29 -0.00501 0.00002 0.00066 0.00043 0.00109 -0.00392 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.236706 0.001800 NO RMS Displacement 0.092083 0.001200 NO Predicted change in Energy=-3.653069D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:05 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 2.924917 0.525126 0.111516 2 1 0 2.892546 1.243433 0.917422 3 1 0 3.876429 0.514308 -0.399292 4 6 0 1.906969 -0.264770 -0.223358 5 1 0 1.983832 -0.974251 -1.049605 6 6 0 0.588754 -0.274822 0.493411 7 1 0 0.542819 -1.171662 1.146943 8 1 0 0.498070 0.592716 1.178660 9 6 0 -0.588745 -0.274861 -0.493346 10 1 0 -0.542837 -1.171777 -1.146776 11 1 0 -0.498035 0.592596 -1.178694 12 6 0 -1.906962 -0.264689 0.223418 13 1 0 -1.983835 -0.974048 1.049770 14 6 0 -2.924903 0.525165 -0.111577 15 1 0 -2.892523 1.243349 -0.917592 16 1 0 -3.876417 0.514428 0.399227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080045 0.000000 3 H 1.080007 1.798161 0.000000 4 C 1.331275 2.132467 2.125249 0.000000 5 H 2.117068 3.100497 2.494121 1.091767 0.000000 6 C 2.498684 2.791476 3.496920 1.500517 2.194616 7 H 3.102514 3.377362 4.043055 2.135669 2.634447 8 H 2.651971 2.495034 3.729529 2.164702 3.102908 9 C 3.653993 4.051527 4.535351 2.510296 2.723366 10 H 4.060553 4.679317 4.788687 2.770724 2.536240 11 H 3.658660 4.038977 4.444044 2.726131 2.937914 12 C 4.897284 5.078518 5.868749 3.840011 4.154798 13 H 5.217632 5.358528 6.217529 4.154791 4.488847 14 C 5.854072 5.951257 6.807423 4.897293 5.217645 15 H 5.951262 6.069127 6.827799 5.078535 5.358546 16 H 6.807425 6.827799 7.793860 5.868758 6.217539 6 7 8 9 10 6 C 0.000000 7 H 1.110646 0.000000 8 H 1.109239 1.765230 0.000000 9 C 1.536292 2.185232 2.174732 0.000000 10 H 2.185232 2.537676 3.099125 1.110647 0.000000 11 H 2.174732 3.099124 2.559168 1.109239 1.765229 12 C 2.510298 2.770726 2.726134 1.500517 2.135669 13 H 2.723355 2.536232 2.937892 2.194617 2.634461 14 C 3.654008 4.060565 3.658690 2.498684 3.102497 15 H 4.051551 4.679333 4.039024 2.791476 3.377334 16 H 4.535365 4.788698 4.444073 3.496920 4.043040 11 12 13 14 15 11 H 0.000000 12 C 2.164701 0.000000 13 H 3.102906 1.091768 0.000000 14 C 2.651975 1.331275 2.117068 0.000000 15 H 2.495041 2.132467 3.100497 1.080045 0.000000 16 H 3.729532 2.125249 2.494120 1.080007 1.798162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.14D-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 2.926201 0.520008 0.069849 2 1 0 2.905335 1.238123 0.876307 3 1 0 3.870321 0.509324 -0.454496 4 6 0 1.903583 -0.269822 -0.250641 5 1 0 1.968645 -0.979106 -1.078070 6 6 0 0.595738 -0.280062 0.484877 7 1 0 0.559149 -1.177057 1.138785 8 1 0 0.514840 0.587312 1.171557 9 6 0 -0.595733 -0.279882 -0.484964 10 1 0 -0.559151 -1.176641 -1.139197 11 1 0 -0.514827 0.587739 -1.171332 12 6 0 -1.903580 -0.269897 0.250554 13 1 0 -1.968637 -0.979454 1.077750 14 6 0 -2.926208 0.520023 -0.069683 15 1 0 -2.905349 1.238399 -0.875908 16 1 0 -3.870331 0.509152 0.454654 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9974340 1.3508243 1.3429376 Leave Link 202 at Thu Oct 1 10:36:05 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= 100.728654999 ECS= 2.826267386 EG= 0.286790178 EHC= 0.000482037 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.842194600 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 135.8411381370 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 10:36:05 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 10:36:05 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 10:36:05 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_anti1.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000086 -0.002400 -0.000000 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:05 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= 0.485916420832098E-01 DIIS: error= 7.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.485916420832098E-01 IErMin= 1 ErrMin= 7.87D-03 ErrMax= 7.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-03 BMatP= 2.87D-03 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.87D-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=3.59D-03 MaxDP=3.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.349015814900042E-01 Delta-E= -0.013690060593 Rises=F Damp=F DIIS: error= 4.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.349015814900042E-01 IErMin= 2 ErrMin= 4.25D-03 ErrMax= 4.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-04 BMatP= 2.87D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.25D-02 Coeff-Com: -0.916D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.877D+00 0.188D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.59D-03 MaxDP=3.55D-02 DE=-1.37D-02 OVMax= 3.12D-02 Cycle 3 Pass 1 IDiag 3: E= 0.297135008611917E-01 Delta-E= -0.005188080629 Rises=F Damp=F DIIS: error= 6.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297135008611917E-01 IErMin= 3 ErrMin= 6.41D-04 ErrMax= 6.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 7.29D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.41D-03 Coeff-Com: 0.519D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.516D+00-0.118D+01 0.167D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=6.60D-04 MaxDP=5.68D-03 DE=-5.19D-03 OVMax= 6.78D-03 Cycle 4 Pass 1 IDiag 3: E= 0.295670603356371E-01 Delta-E= -0.000146440526 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295670603356371E-01 IErMin= 4 ErrMin= 5.28D-05 ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D+00 0.464D+00-0.713D+00 0.145D+01 Coeff: -0.201D+00 0.464D+00-0.713D+00 0.145D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=8.25D-05 MaxDP=4.88D-04 DE=-1.46D-04 OVMax= 1.13D-03 Cycle 5 Pass 1 IDiag 3: E= 0.295638143972496E-01 Delta-E= -0.000003245938 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295638143972496E-01 IErMin= 5 ErrMin= 2.23D-05 ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-01-0.127D+00 0.204D+00-0.683D+00 0.155D+01 Coeff: 0.549D-01-0.127D+00 0.204D+00-0.683D+00 0.155D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=1.61D-04 DE=-3.25D-06 OVMax= 4.62D-04 Cycle 6 Pass 1 IDiag 3: E= 0.295634418285715E-01 Delta-E= -0.000000372569 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295634418285715E-01 IErMin= 6 ErrMin= 5.66D-06 ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.155D-01-0.279D-01 0.150D+00-0.567D+00 0.144D+01 Coeff: -0.667D-02 0.155D-01-0.279D-01 0.150D+00-0.567D+00 0.144D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=3.82D-05 DE=-3.73D-07 OVMax= 1.01D-04 Cycle 7 Pass 1 IDiag 3: E= 0.295634233667670E-01 Delta-E= -0.000000018462 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295634233667670E-01 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 2.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.132D-02 0.343D-02-0.341D-01 0.166D+00-0.571D+00 Coeff-Com: 0.144D+01 Coeff: 0.548D-03-0.132D-02 0.343D-02-0.341D-01 0.166D+00-0.571D+00 Coeff: 0.144D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=6.58D-06 DE=-1.85D-08 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 3: E= 0.295634227817629E-01 Delta-E= -0.000000000585 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295634227817629E-01 IErMin= 8 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 9.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-04 0.102D-03-0.611D-03 0.946D-02-0.495D-01 0.185D+00 Coeff-Com: -0.588D+00 0.144D+01 Coeff: -0.363D-04 0.102D-03-0.611D-03 0.946D-02-0.495D-01 0.185D+00 Coeff: -0.588D+00 0.144D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=1.11D-06 DE=-5.85D-10 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 3: E= 0.295634227580308E-01 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295634227580308E-01 IErMin= 9 ErrMin= 5.78D-08 ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-04-0.503D-04 0.295D-03-0.442D-02 0.229D-01-0.859D-01 Coeff-Com: 0.284D+00-0.809D+00 0.159D+01 Coeff: 0.178D-04-0.503D-04 0.295D-03-0.442D-02 0.229D-01-0.859D-01 Coeff: 0.284D+00-0.809D+00 0.159D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=4.14D-07 DE=-2.37D-11 OVMax= 3.53D-07 Cycle 10 Pass 1 IDiag 3: E= 0.295634227565529E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.295634227565529E-01 IErMin=10 ErrMin= 1.88D-08 ErrMax= 1.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-14 BMatP= 2.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-06 0.309D-05-0.103D-03 0.191D-02-0.102D-01 0.387D-01 Coeff-Com: -0.130D+00 0.388D+00-0.964D+00 0.168D+01 Coeff: 0.446D-06 0.309D-05-0.103D-03 0.191D-02-0.102D-01 0.387D-01 Coeff: -0.130D+00 0.388D+00-0.964D+00 0.168D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.95D-07 DE=-1.48D-12 OVMax= 1.58D-07 Cycle 11 Pass 1 IDiag 3: E= 0.295634227565529E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.45D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.295634227565529E-01 IErMin=11 ErrMin= 4.45D-09 ErrMax= 4.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 1.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-05-0.766D-05 0.701D-04-0.116D-02 0.609D-02-0.230D-01 Coeff-Com: 0.767D-01-0.228D+00 0.590D+00-0.123D+01 0.181D+01 Coeff: 0.227D-05-0.766D-05 0.701D-04-0.116D-02 0.609D-02-0.230D-01 Coeff: 0.767D-01-0.228D+00 0.590D+00-0.123D+01 0.181D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=5.96D-08 DE= 0.00D+00 OVMax= 6.43D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295634227566E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0006 KE=-5.057996526539D+01 PE=-2.000097198414D+02 EE= 1.147781103926D+02 Leave Link 502 at Thu Oct 1 10:36:05 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 10:36:05 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 10:36:05 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 10:36:06 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 9.64275697D-07-1.53353810D-01-2.85246423D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226147 0.000276797 0.000234608 2 1 -0.000139736 -0.000082170 -0.000002752 3 1 -0.000072533 -0.000096829 -0.000109346 4 6 -0.000058402 -0.000146511 -0.000161203 5 1 0.000035578 -0.000047940 -0.000096872 6 6 0.000282731 -0.000014036 0.000124981 7 1 -0.000079535 -0.000127078 0.000053692 8 1 -0.000073762 0.000237756 0.000011113 9 6 -0.000282874 -0.000013934 -0.000124974 10 1 0.000079580 -0.000127061 -0.000053615 11 1 0.000073735 0.000237746 -0.000011108 12 6 0.000058367 -0.000146798 0.000161115 13 1 -0.000035511 -0.000047722 0.000096885 14 6 -0.000226131 0.000276497 -0.000234830 15 1 0.000139764 -0.000082042 0.000002856 16 1 0.000072582 -0.000096674 0.000109451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282874 RMS 0.000141818 Leave Link 716 at Thu Oct 1 10:36:06 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 0.000217734 RMS 0.000088946 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 = .88946D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.79D-05 DEPred=-3.65D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 1.5295D+00 1.1765D+00 Trust test= 1.58D+00 RLast= 3.92D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00224 0.00649 0.01747 0.01765 Eigenvalues --- 0.03176 0.03198 0.03198 0.03244 0.04062 Eigenvalues --- 0.04077 0.04858 0.05340 0.09231 0.09239 Eigenvalues --- 0.12596 0.12756 0.13624 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16259 0.21861 0.21916 Eigenvalues --- 0.22000 0.22770 0.26702 0.31467 0.33555 Eigenvalues --- 0.35176 0.35361 0.35561 0.35905 0.36355 Eigenvalues --- 0.36656 0.36753 0.36806 0.36882 0.37136 Eigenvalues --- 0.62909 0.82246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-9.25170966D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -5.79D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1395844710D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 9.92D-08 Info= 0 Equed=N FErr= 2.48D-09 BErr= 1.04D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.83D-07 Info= 0 Equed=N FErr= 3.80D-10 BErr= 1.06D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.65D-07 Info= 0 Equed=N FErr= 2.07D-10 BErr= 5.52D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.00D-05 Info= 0 Equed=N FErr= 3.03D-12 BErr= 8.46D-17 RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.89672 -1.67710 0.78038 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02235818 RMS(Int)= 0.00016925 Iteration 2 RMS(Cart)= 0.00024813 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000218 ITry= 1 IFail=0 DXMaxC= 6.08D-02 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04099 -0.00005 -0.00027 -0.00004 -0.00031 2.04068 R2 2.04092 -0.00001 -0.00032 0.00018 -0.00014 2.04077 R3 2.51575 0.00010 0.00067 -0.00017 0.00049 2.51624 R4 2.06314 0.00011 0.00094 -0.00046 0.00049 2.06363 R5 2.83557 0.00006 -0.00037 0.00058 0.00021 2.83578 R6 2.09882 0.00014 0.00077 -0.00021 0.00056 2.09938 R7 2.09616 0.00020 0.00051 0.00016 0.00066 2.09682 R8 2.90317 0.00013 0.00308 -0.00195 0.00113 2.90430 R9 2.09882 0.00014 0.00077 -0.00021 0.00056 2.09938 R10 2.09616 0.00020 0.00051 0.00016 0.00066 2.09682 R11 2.83557 0.00006 -0.00037 0.00058 0.00021 2.83578 R12 2.06314 0.00011 0.00094 -0.00046 0.00049 2.06363 R13 2.51575 0.00010 0.00067 -0.00017 0.00049 2.51624 R14 2.04099 -0.00005 -0.00027 -0.00004 -0.00031 2.04068 R15 2.04092 -0.00001 -0.00032 0.00018 -0.00014 2.04077 A1 1.96707 0.00021 0.00470 -0.00154 0.00316 1.97023 A2 2.16445 -0.00010 -0.00210 0.00065 -0.00145 2.16300 A3 2.15167 -0.00011 -0.00260 0.00089 -0.00171 2.14995 A4 2.12012 0.00007 0.00093 -0.00059 0.00034 2.12046 A5 2.15983 -0.00022 -0.00223 0.00023 -0.00200 2.15784 A6 2.00314 0.00015 0.00128 0.00038 0.00166 2.00480 A7 1.89951 0.00005 -0.00021 0.00067 0.00046 1.89997 A8 1.94086 0.00004 0.00028 -0.00046 -0.00018 1.94069 A9 1.94607 -0.00002 -0.00167 0.00184 0.00017 1.94624 A10 1.83864 0.00005 0.00442 -0.00207 0.00236 1.84100 A11 1.92434 -0.00005 -0.00043 -0.00039 -0.00082 1.92351 A12 1.91150 -0.00007 -0.00205 0.00018 -0.00187 1.90962 A13 1.92434 -0.00005 -0.00043 -0.00039 -0.00083 1.92351 A14 1.91150 -0.00007 -0.00205 0.00018 -0.00187 1.90962 A15 1.94607 -0.00002 -0.00167 0.00184 0.00017 1.94624 A16 1.83864 0.00005 0.00443 -0.00207 0.00236 1.84100 A17 1.89951 0.00005 -0.00021 0.00067 0.00046 1.89997 A18 1.94086 0.00004 0.00028 -0.00046 -0.00018 1.94068 A19 2.00314 0.00015 0.00128 0.00038 0.00166 2.00481 A20 2.15983 -0.00022 -0.00223 0.00023 -0.00200 2.15783 A21 2.12012 0.00007 0.00093 -0.00059 0.00034 2.12046 A22 2.16445 -0.00010 -0.00210 0.00065 -0.00145 2.16300 A23 2.15167 -0.00011 -0.00260 0.00089 -0.00171 2.14995 A24 1.96707 0.00021 0.00470 -0.00154 0.00316 1.97023 D1 3.13699 0.00000 0.00091 -0.00091 0.00001 3.13700 D2 -0.01931 0.00001 -0.00032 0.00054 0.00021 -0.01910 D3 -0.00392 0.00002 0.00102 -0.00013 0.00089 -0.00303 D4 3.12296 0.00003 -0.00021 0.00131 0.00109 3.12406 D5 -1.80598 -0.00004 0.02454 0.00063 0.02517 -1.78081 D6 0.21180 0.00007 0.02995 -0.00174 0.02821 0.24001 D7 2.35071 -0.00001 0.02631 -0.00053 0.02579 2.37650 D8 1.32180 -0.00003 0.02338 0.00197 0.02536 1.34715 D9 -2.94361 0.00008 0.02879 -0.00040 0.02839 -2.91522 D10 -0.80470 0.00000 0.02515 0.00082 0.02597 -0.77873 D11 1.04401 -0.00001 -0.00856 -0.00235 -0.01092 1.03310 D12 -0.97143 -0.00001 -0.01248 0.00027 -0.01222 -0.98365 D13 -3.12711 0.00001 -0.01024 -0.00054 -0.01078 -3.13789 D14 -1.06806 -0.00003 -0.00688 -0.00416 -0.01105 -1.07910 D15 -3.08350 -0.00003 -0.01080 -0.00155 -0.01235 -3.09585 D16 1.04401 -0.00001 -0.00856 -0.00235 -0.01092 1.03310 D17 -3.08350 -0.00003 -0.01080 -0.00155 -0.01235 -3.09585 D18 1.18424 -0.00003 -0.01472 0.00107 -0.01365 1.17059 D19 -0.97143 -0.00001 -0.01248 0.00027 -0.01221 -0.98365 D20 -0.80466 0.00000 0.02516 0.00083 0.02599 -0.77868 D21 2.35075 -0.00001 0.02633 -0.00054 0.02579 2.37654 D22 1.32183 -0.00003 0.02338 0.00198 0.02537 1.34721 D23 -1.80594 -0.00004 0.02455 0.00062 0.02517 -1.78076 D24 -2.94357 0.00008 0.02880 -0.00039 0.02841 -2.91517 D25 0.21184 0.00007 0.02997 -0.00176 0.02821 0.24005 D26 -0.01931 0.00001 -0.00032 0.00053 0.00021 -0.01910 D27 3.12295 0.00003 -0.00023 0.00134 0.00111 3.12407 D28 3.13699 0.00000 0.00092 -0.00093 -0.00001 3.13698 D29 -0.00392 0.00002 0.00101 -0.00013 0.00089 -0.00303 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.060843 0.001800 NO RMS Displacement 0.022369 0.001200 NO Predicted change in Energy=-3.523129D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:06 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 2.936833 0.508777 0.118546 2 1 0 2.914934 1.211240 0.938431 3 1 0 3.886168 0.493317 -0.396016 4 6 0 1.906681 -0.259790 -0.229422 5 1 0 1.971352 -0.954465 -1.069519 6 6 0 0.590636 -0.262316 0.491621 7 1 0 0.542953 -1.156723 1.148855 8 1 0 0.504268 0.610035 1.171867 9 6 0 -0.590629 -0.262355 -0.491561 10 1 0 -0.542970 -1.156837 -1.148695 11 1 0 -0.504236 0.609918 -1.171904 12 6 0 -1.906675 -0.259711 0.229479 13 1 0 -1.971350 -0.954254 1.069686 14 6 0 -2.936820 0.508811 -0.118607 15 1 0 -2.914913 1.211152 -0.938595 16 1 0 -3.886154 0.493441 0.395960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079882 0.000000 3 H 1.079931 1.799849 0.000000 4 C 1.331537 2.131756 2.124451 0.000000 5 H 2.117719 3.100402 2.493232 1.092025 0.000000 6 C 2.497681 2.788076 3.495628 1.500628 2.196043 7 H 3.092909 3.358247 4.035635 2.136327 2.646208 8 H 2.652755 2.495446 3.729495 2.164941 3.102226 9 C 3.661948 4.062675 4.541132 2.511032 2.716025 10 H 4.060690 4.681985 4.786105 2.765963 2.523695 11 H 3.676473 4.062736 4.459961 2.730785 2.930241 12 C 4.905349 5.090601 5.874975 3.840869 4.148394 13 H 5.209164 5.346248 6.209208 4.148384 4.485654 14 C 5.878439 5.987801 6.828643 4.905357 5.209180 15 H 5.987805 6.124569 6.860349 5.090616 5.346272 16 H 6.828642 6.860343 7.812568 5.874981 6.209222 6 7 8 9 10 6 C 0.000000 7 H 1.110943 0.000000 8 H 1.109590 1.767331 0.000000 9 C 1.536891 2.185376 2.174133 0.000000 10 H 2.185376 2.541253 3.098960 1.110943 0.000000 11 H 2.174133 3.098960 2.551538 1.109590 1.767331 12 C 2.511033 2.765965 2.730787 1.500628 2.136326 13 H 2.716010 2.523684 2.930209 2.196044 2.646227 14 C 3.661961 4.060700 3.676501 2.497680 3.092892 15 H 4.062696 4.682000 4.062781 2.788075 3.358218 16 H 4.541142 4.786114 4.459981 3.495627 4.035623 11 12 13 14 15 11 H 0.000000 12 C 2.164940 0.000000 13 H 3.102222 1.092025 0.000000 14 C 2.652757 1.331537 2.117719 0.000000 15 H 2.495451 2.131756 3.100401 1.079881 0.000000 16 H 3.729495 2.124451 2.493232 1.079931 1.799849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.25D-01 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 2.938313 0.485496 0.151776 2 1 0 2.929169 1.048931 1.072972 3 1 0 3.879526 0.554220 -0.373244 4 6 0 1.902878 -0.220682 -0.297864 5 1 0 1.954473 -0.773115 -1.238436 6 6 0 0.598213 -0.340832 0.433777 7 1 0 0.560772 -1.328297 0.941423 8 1 0 0.522433 0.412332 1.245066 9 6 0 -0.598209 -0.187816 -0.518690 10 1 0 -0.560775 -0.966593 -1.310080 11 1 0 -0.522423 0.781558 -1.053258 12 6 0 -1.902875 -0.302861 0.213768 13 1 0 -1.954461 -1.122064 0.934020 14 6 0 -2.938320 0.508597 0.007901 15 1 0 -2.929182 1.332186 -0.690498 16 1 0 -3.879531 0.409433 0.528034 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2946219 1.3428248 1.3390024 Leave Link 202 at Thu Oct 1 10:36:06 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= 100.697993769 ECS= 2.824773139 EG= 0.286752714 EHC= 0.000481308 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.810000930 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 135.8089444674 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 10:36:06 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 10:36:06 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 10:36:06 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_anti1.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996837 -0.079469 -0.000512 -0.000041 Ang= -9.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:06 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= 0.305370416819812E-01 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.305370416819812E-01 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-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=8.12D-04 MaxDP=7.86D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298217165369579E-01 Delta-E= -0.000715325145 Rises=F Damp=F DIIS: error= 9.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298217165369579E-01 IErMin= 2 ErrMin= 9.87D-04 ErrMax= 9.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.87D-03 Coeff-Com: -0.871D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.862D+00 0.186D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=7.65D-03 DE=-7.15D-04 OVMax= 7.22D-03 Cycle 3 Pass 1 IDiag 3: E= 0.295651928744860E-01 Delta-E= -0.000256523662 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.295651928744860E-01 IErMin= 3 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-07 BMatP= 3.76D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.514D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.514D+00-0.118D+01 0.167D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.17D-03 DE=-2.57D-04 OVMax= 1.38D-03 Cycle 4 Pass 1 IDiag 3: E= 0.295584110999982E-01 Delta-E= -0.000006781774 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295584110999982E-01 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 9.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D+00 0.611D+00-0.923D+00 0.158D+01 Coeff: -0.263D+00 0.611D+00-0.923D+00 0.158D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.21D-04 DE=-6.78D-06 OVMax= 2.40D-04 Cycle 5 Pass 1 IDiag 3: E= 0.295582617873436E-01 Delta-E= -0.000000149313 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295582617873436E-01 IErMin= 5 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00-0.320D+00 0.489D+00-0.989D+00 0.168D+01 Coeff: 0.138D+00-0.320D+00 0.489D+00-0.989D+00 0.168D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=3.36D-05 DE=-1.49D-07 OVMax= 8.30D-05 Cycle 6 Pass 1 IDiag 3: E= 0.295582507686447E-01 Delta-E= -0.000000011019 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295582507686447E-01 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.112D+00-0.171D+00 0.359D+00-0.736D+00 0.148D+01 Coeff: -0.482D-01 0.112D+00-0.171D+00 0.359D+00-0.736D+00 0.148D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=5.81D-06 DE=-1.10D-08 OVMax= 1.30D-05 Cycle 7 Pass 1 IDiag 3: E= 0.295582503543699E-01 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295582503543699E-01 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 5.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-02-0.136D-01 0.209D-01-0.459D-01 0.115D+00-0.451D+00 Coeff-Com: 0.137D+01 Coeff: 0.584D-02-0.136D-01 0.209D-01-0.459D-01 0.115D+00-0.451D+00 Coeff: 0.137D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=1.13D-06 DE=-4.14D-10 OVMax= 1.86D-06 Cycle 8 Pass 1 IDiag 3: E= 0.295582503364642E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295582503364642E-01 IErMin= 8 ErrMin= 3.58D-08 ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-03 0.122D-02-0.190D-02 0.469D-02-0.167D-01 0.113D+00 Coeff-Com: -0.480D+00 0.138D+01 Coeff: -0.523D-03 0.122D-02-0.190D-02 0.469D-02-0.167D-01 0.113D+00 Coeff: -0.480D+00 0.138D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.92D-07 DE=-1.79D-11 OVMax= 2.44D-07 Cycle 9 Pass 1 IDiag 3: E= 0.295582503357821E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295582503357821E-01 IErMin= 9 ErrMin= 1.05D-08 ErrMax= 1.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.240D-03 0.390D-03-0.116D-02 0.609D-02-0.553D-01 Coeff-Com: 0.260D+00-0.966D+00 0.176D+01 Coeff: 0.102D-03-0.240D-03 0.390D-03-0.116D-02 0.609D-02-0.553D-01 Coeff: 0.260D+00-0.966D+00 0.176D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.05D-07 DE=-6.82D-13 OVMax= 1.23D-07 Cycle 10 Pass 1 IDiag 3: E= 0.295582503357537E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.43D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.295582503357537E-01 IErMin=10 ErrMin= 3.43D-09 ErrMax= 3.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-16 BMatP= 1.13D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-04-0.313D-04 0.369D-04 0.931D-04-0.202D-02 0.251D-01 Coeff-Com: -0.125D+00 0.493D+00-0.106D+01 0.166D+01 Coeff: 0.140D-04-0.313D-04 0.369D-04 0.931D-04-0.202D-02 0.251D-01 Coeff: -0.125D+00 0.493D+00-0.106D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=3.54D-08 DE=-2.84D-14 OVMax= 3.08D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295582503358E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0006 KE=-5.058023429282D+01 PE=-1.999458148789D+02 EE= 1.147466629546D+02 Leave Link 502 at Thu Oct 1 10:36:06 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 10:36:06 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 10:36:06 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 10:36:06 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.19332331D-06-1.48247465D-01-2.38109731D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089194 -0.000044871 -0.000056051 2 1 0.000048011 -0.000004772 -0.000000500 3 1 0.000031885 0.000018708 0.000033063 4 6 -0.000026593 -0.000001965 0.000019867 5 1 0.000001570 0.000055180 0.000090159 6 6 -0.000033082 -0.000068791 -0.000206185 7 1 0.000024452 0.000085850 0.000008032 8 1 0.000035665 -0.000039319 0.000038229 9 6 0.000033128 -0.000069044 0.000205972 10 1 -0.000024382 0.000085856 -0.000008087 11 1 -0.000035636 -0.000039332 -0.000038265 12 6 0.000026761 -0.000001491 -0.000019418 13 1 -0.000001744 0.000054856 -0.000090328 14 6 0.000089283 -0.000044309 0.000056497 15 1 -0.000048120 -0.000005014 0.000000289 16 1 -0.000032006 0.000018458 -0.000033275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206185 RMS 0.000061515 Leave Link 716 at Thu Oct 1 10:36:06 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 0.000104368 RMS 0.000037417 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 = .37417D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.17D-06 DEPred=-3.52D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 1.9786D+00 2.9663D-01 Trust test= 1.47D+00 RLast= 9.89D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00191 0.00649 0.01746 0.01777 Eigenvalues --- 0.03147 0.03198 0.03198 0.03262 0.04039 Eigenvalues --- 0.04083 0.05014 0.05347 0.09147 0.09232 Eigenvalues --- 0.12568 0.12753 0.13292 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16260 0.21036 0.21866 Eigenvalues --- 0.22000 0.22702 0.26728 0.31467 0.32127 Eigenvalues --- 0.35176 0.35339 0.35561 0.35905 0.36355 Eigenvalues --- 0.36656 0.36731 0.36806 0.36888 0.37405 Eigenvalues --- 0.62909 0.82463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-9.33509854D-07. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -5.17D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3108031866D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 4.19D-08 Info= 0 Equed=N FErr= 5.28D-09 BErr= 4.24D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.35D-07 Info= 0 Equed=N FErr= 6.55D-10 BErr= 8.78D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.65D-07 Info= 0 Equed=N FErr= 2.52D-10 BErr= 5.56D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.60D-06 Info= 0 Equed=N FErr= 2.82D-12 BErr= 9.35D-17 RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.96379 0.07697 0.00967 -0.05044 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00730751 RMS(Int)= 0.00002292 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ITry= 1 IFail=0 DXMaxC= 2.00D-02 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04068 -0.00000 0.00001 -0.00000 0.00001 2.04069 R2 2.04077 0.00001 -0.00003 0.00006 0.00004 2.04081 R3 2.51624 -0.00003 0.00007 -0.00014 -0.00007 2.51617 R4 2.06363 -0.00010 -0.00002 -0.00018 -0.00020 2.06342 R5 2.83578 -0.00007 0.00001 -0.00023 -0.00021 2.83556 R6 2.09938 -0.00007 -0.00005 0.00000 -0.00005 2.09933 R7 2.09682 -0.00001 -0.00013 0.00015 0.00002 2.09684 R8 2.90430 -0.00005 0.00002 -0.00034 -0.00033 2.90398 R9 2.09938 -0.00007 -0.00005 0.00000 -0.00005 2.09933 R10 2.09682 -0.00001 -0.00013 0.00015 0.00002 2.09684 R11 2.83578 -0.00007 0.00001 -0.00023 -0.00021 2.83556 R12 2.06363 -0.00010 -0.00002 -0.00018 -0.00020 2.06342 R13 2.51624 -0.00003 0.00007 -0.00014 -0.00007 2.51617 R14 2.04068 -0.00000 0.00001 -0.00000 0.00001 2.04069 R15 2.04077 0.00001 -0.00003 0.00006 0.00004 2.04081 A1 1.97023 -0.00006 0.00008 -0.00065 -0.00057 1.96966 A2 2.16300 0.00003 -0.00002 0.00033 0.00031 2.16331 A3 2.14995 0.00003 -0.00006 0.00032 0.00026 2.15021 A4 2.12046 -0.00002 -0.00009 -0.00004 -0.00013 2.12033 A5 2.15784 0.00004 0.00003 0.00012 0.00014 2.15798 A6 2.00480 -0.00002 0.00006 -0.00008 -0.00002 2.00478 A7 1.89997 -0.00003 -0.00031 -0.00017 -0.00048 1.89948 A8 1.94069 -0.00004 -0.00012 -0.00012 -0.00024 1.94045 A9 1.94624 0.00007 0.00022 0.00047 0.00069 1.94693 A10 1.84100 -0.00003 0.00018 -0.00085 -0.00067 1.84033 A11 1.92351 0.00001 -0.00002 0.00027 0.00025 1.92377 A12 1.90962 0.00002 0.00003 0.00033 0.00036 1.90999 A13 1.92351 0.00001 -0.00002 0.00027 0.00025 1.92377 A14 1.90962 0.00002 0.00003 0.00033 0.00036 1.90999 A15 1.94624 0.00007 0.00022 0.00047 0.00069 1.94693 A16 1.84100 -0.00003 0.00018 -0.00085 -0.00067 1.84033 A17 1.89997 -0.00003 -0.00031 -0.00017 -0.00048 1.89948 A18 1.94068 -0.00004 -0.00012 -0.00012 -0.00024 1.94045 A19 2.00481 -0.00002 0.00006 -0.00008 -0.00002 2.00479 A20 2.15783 0.00004 0.00003 0.00012 0.00014 2.15798 A21 2.12046 -0.00002 -0.00009 -0.00004 -0.00013 2.12033 A22 2.16300 0.00003 -0.00002 0.00033 0.00031 2.16331 A23 2.14995 0.00003 -0.00006 0.00032 0.00026 2.15021 A24 1.97023 -0.00006 0.00008 -0.00065 -0.00057 1.96966 D1 3.13700 0.00002 0.00003 0.00069 0.00072 3.13771 D2 -0.01910 0.00001 -0.00037 -0.00002 -0.00038 -0.01948 D3 -0.00303 -0.00001 0.00001 -0.00007 -0.00006 -0.00309 D4 3.12406 -0.00002 -0.00039 -0.00077 -0.00116 3.12290 D5 -1.78081 0.00005 0.00866 0.00091 0.00957 -1.77123 D6 0.24001 -0.00003 0.00863 -0.00029 0.00834 0.24835 D7 2.37650 0.00001 0.00875 0.00038 0.00913 2.38563 D8 1.34715 0.00003 0.00829 0.00025 0.00854 1.35569 D9 -2.91522 -0.00005 0.00826 -0.00095 0.00730 -2.90791 D10 -0.77873 -0.00000 0.00838 -0.00028 0.00810 -0.77063 D11 1.03310 -0.00001 0.00136 -0.00060 0.00076 1.03385 D12 -0.98365 0.00001 0.00113 0.00009 0.00121 -0.98243 D13 -3.13789 -0.00000 0.00110 -0.00031 0.00078 -3.13711 D14 -1.07910 -0.00002 0.00162 -0.00088 0.00073 -1.07837 D15 -3.09585 -0.00000 0.00139 -0.00020 0.00119 -3.09466 D16 1.03310 -0.00001 0.00136 -0.00060 0.00076 1.03385 D17 -3.09585 -0.00000 0.00139 -0.00020 0.00119 -3.09466 D18 1.17059 0.00002 0.00116 0.00049 0.00164 1.17224 D19 -0.98365 0.00001 0.00113 0.00009 0.00121 -0.98243 D20 -0.77868 -0.00000 0.00838 -0.00029 0.00809 -0.77058 D21 2.37654 0.00001 0.00876 0.00039 0.00914 2.38568 D22 1.34721 0.00003 0.00829 0.00024 0.00853 1.35574 D23 -1.78076 0.00005 0.00867 0.00091 0.00958 -1.77118 D24 -2.91517 -0.00005 0.00826 -0.00096 0.00730 -2.90787 D25 0.24005 -0.00003 0.00863 -0.00029 0.00835 0.24840 D26 -0.01910 0.00001 -0.00037 -0.00002 -0.00038 -0.01948 D27 3.12407 -0.00002 -0.00039 -0.00079 -0.00118 3.12289 D28 3.13698 0.00002 0.00003 0.00070 0.00073 3.13772 D29 -0.00303 -0.00001 0.00001 -0.00007 -0.00006 -0.00309 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.019971 0.001800 NO RMS Displacement 0.007310 0.001200 NO Predicted change in Energy=-4.522880D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:07 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 2.940397 0.504591 0.120948 2 1 0 2.922707 1.200675 0.946361 3 1 0 3.889467 0.488812 -0.394134 4 6 0 1.906592 -0.256693 -0.232023 5 1 0 1.967732 -0.945298 -1.077226 6 6 0 0.591476 -0.259764 0.490478 7 1 0 0.545449 -1.154264 1.147660 8 1 0 0.506246 0.612009 1.171628 9 6 0 -0.591467 -0.259800 -0.490414 10 1 0 -0.545467 -1.154374 -1.147499 11 1 0 -0.506210 0.611896 -1.171660 12 6 0 -1.906584 -0.256609 0.232084 13 1 0 -1.967733 -0.945086 1.077390 14 6 0 -2.940383 0.504628 -0.121008 15 1 0 -2.922686 1.200584 -0.946528 16 1 0 -3.889457 0.488931 0.394071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079885 0.000000 3 H 1.079950 1.799528 0.000000 4 C 1.331501 2.131900 2.124583 0.000000 5 H 2.117516 3.100335 2.493261 1.091917 0.000000 6 C 2.497643 2.788431 3.495662 1.500516 2.195845 7 H 3.088967 3.352255 4.032281 2.135854 2.648901 8 H 2.653405 2.497309 3.730009 2.164682 3.101369 9 C 3.664985 4.067766 4.544057 2.511388 2.713624 10 H 4.063541 4.686014 4.789181 2.767041 2.522859 11 H 3.682587 4.073100 4.465610 2.731113 2.924749 12 C 4.907647 5.094695 5.877245 3.841316 4.147157 13 H 5.206350 5.342084 6.207112 4.147149 4.486675 14 C 5.885755 5.999965 6.835327 4.907657 5.206364 15 H 5.999971 6.144236 6.871476 5.094713 5.342104 16 H 6.835330 6.871475 7.818754 5.877255 6.207124 6 7 8 9 10 6 C 0.000000 7 H 1.110918 0.000000 8 H 1.109602 1.766871 0.000000 9 C 1.536718 2.185391 2.174260 0.000000 10 H 2.185391 2.541231 3.099122 1.110918 0.000000 11 H 2.174260 3.099122 2.552659 1.109602 1.766871 12 C 2.511390 2.767044 2.731115 1.500516 2.135854 13 H 2.713610 2.522851 2.924722 2.195845 2.648919 14 C 3.665001 4.063554 3.682620 2.497643 3.088947 15 H 4.067792 4.686032 4.073153 2.788431 3.352222 16 H 4.544072 4.789194 4.465640 3.495661 4.032264 11 12 13 14 15 11 H 0.000000 12 C 2.164681 0.000000 13 H 3.101366 1.091917 0.000000 14 C 2.653409 1.331501 2.117516 0.000000 15 H 2.497318 2.131900 3.100335 1.079885 0.000000 16 H 3.730012 2.124583 2.493261 1.079950 1.799528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.83D+00 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 2.941944 -0.073680 0.498961 2 1 0 2.937441 -0.898921 1.195459 3 1 0 3.882662 0.456495 0.482925 4 6 0 1.902638 0.262342 -0.262502 5 1 0 1.950269 1.108068 -0.951531 6 6 0 0.599236 -0.481086 -0.265212 7 1 0 0.563727 -1.139369 -1.159383 8 1 0 0.524895 -1.163074 0.606902 9 6 0 -0.599231 0.480775 -0.265743 10 1 0 -0.563730 1.138062 -1.160646 11 1 0 -0.524881 1.163734 0.605611 12 6 0 -1.902634 -0.262646 -0.262191 13 1 0 -1.950259 -1.109167 -0.950244 14 6 0 -2.941951 0.074261 0.498866 15 1 0 -2.937456 0.900307 1.194408 16 1 0 -3.882672 -0.455928 0.483426 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3793614 1.3402907 1.3376861 Leave Link 202 at Thu Oct 1 10:36:07 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= 100.686622392 ECS= 2.825133776 EG= 0.286776060 EHC= 0.000481455 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.799013682 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 135.7979572198 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 10:36:07 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 10:36:07 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 10:36:07 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_anti1.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.761303 -0.648396 -0.000128 -0.000150 Ang= -80.84 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:07 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= 0.296784966739096E-01 DIIS: error= 6.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.296784966739096E-01 IErMin= 1 ErrMin= 6.32D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.86D-04 MaxDP=2.84D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.295912161722356E-01 Delta-E= -0.000087280502 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.295912161722356E-01 IErMin= 2 ErrMin= 3.30D-04 ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.906D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.903D+00 0.190D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=2.87D-03 DE=-8.73D-05 OVMax= 2.59D-03 Cycle 3 Pass 1 IDiag 3: E= 0.295584850397859E-01 Delta-E= -0.000032731132 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.295584850397859E-01 IErMin= 3 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D+00-0.119D+01 0.166D+01 Coeff: 0.531D+00-0.119D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=4.00D-04 DE=-3.27D-05 OVMax= 5.03D-04 Cycle 4 Pass 1 IDiag 3: E= 0.295577042280115E-01 Delta-E= -0.000000780812 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295577042280115E-01 IErMin= 4 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D+00 0.626D+00-0.922D+00 0.157D+01 Coeff: -0.277D+00 0.626D+00-0.922D+00 0.157D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=3.65D-05 DE=-7.81D-07 OVMax= 8.69D-05 Cycle 5 Pass 1 IDiag 3: E= 0.295576860422102E-01 Delta-E= -0.000000018186 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295576860422102E-01 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 2.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D+00-0.296D+00 0.441D+00-0.947D+00 0.167D+01 Coeff: 0.131D+00-0.296D+00 0.441D+00-0.947D+00 0.167D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.17D-05 DE=-1.82D-08 OVMax= 3.20D-05 Cycle 6 Pass 1 IDiag 3: E= 0.295576844601158E-01 Delta-E= -0.000000001582 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295576844601158E-01 IErMin= 6 ErrMin= 3.72D-07 ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.106D+00-0.158D+00 0.352D+00-0.738D+00 0.149D+01 Coeff: -0.468D-01 0.106D+00-0.158D+00 0.352D+00-0.738D+00 0.149D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=2.01D-06 DE=-1.58D-09 OVMax= 4.19D-06 Cycle 7 Pass 1 IDiag 3: E= 0.295576844095535E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295576844095535E-01 IErMin= 7 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 7.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.268D-01 0.400D-01-0.906D-01 0.206D+00-0.590D+00 Coeff-Com: 0.145D+01 Coeff: 0.119D-01-0.268D-01 0.400D-01-0.906D-01 0.206D+00-0.590D+00 Coeff: 0.145D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.33D-08 MaxDP=4.39D-07 DE=-5.06D-11 OVMax= 5.46D-07 Cycle 8 Pass 1 IDiag 3: E= 0.295576844072798E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295576844072798E-01 IErMin= 8 ErrMin= 1.41D-08 ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.805D-02-0.120D-01 0.274D-01-0.647D-01 0.213D+00 Coeff-Com: -0.668D+00 0.150D+01 Coeff: -0.357D-02 0.805D-02-0.120D-01 0.274D-01-0.647D-01 0.213D+00 Coeff: -0.668D+00 0.150D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.21D-07 DE=-2.27D-12 OVMax= 1.40D-07 Cycle 9 Pass 1 IDiag 3: E= 0.295576844072230E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.04D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295576844072230E-01 IErMin= 9 ErrMin= 7.04D-09 ErrMax= 7.04D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-15 BMatP= 2.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.428D-02 0.639D-02-0.145D-01 0.340D-01-0.114D+00 Coeff-Com: 0.378D+00-0.117D+01 0.188D+01 Coeff: 0.190D-02-0.428D-02 0.639D-02-0.145D-01 0.340D-01-0.114D+00 Coeff: 0.378D+00-0.117D+01 0.188D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=8.23D-08 DE=-5.68D-14 OVMax= 8.86D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295576844072E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0006 KE=-5.058075084483D+01 PE=-1.999223979129D+02 EE= 1.147347492224D+02 Leave Link 502 at Thu Oct 1 10:36:07 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 10:36:07 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 10:36:07 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 10:36:07 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.44829350D-06-8.35584827D-05-1.50391597D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005620 -0.000011866 0.000007450 2 1 0.000007656 0.000001450 -0.000008348 3 1 0.000004007 0.000014037 -0.000001815 4 6 0.000007528 -0.000037836 -0.000001375 5 1 0.000007812 0.000030488 0.000018544 6 6 -0.000030630 -0.000023116 -0.000100537 7 1 -0.000011877 0.000030055 0.000010933 8 1 0.000009174 -0.000003208 0.000012075 9 6 0.000030622 -0.000023045 0.000100638 10 1 0.000011848 0.000030073 -0.000010900 11 1 -0.000009195 -0.000003209 -0.000012085 12 6 -0.000007557 -0.000037991 0.000001168 13 1 -0.000007769 0.000030557 -0.000018472 14 6 0.000005565 -0.000012075 -0.000007615 15 1 -0.000007610 0.000001542 0.000008431 16 1 -0.000003953 0.000014143 0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100638 RMS 0.000026144 Leave Link 716 at Thu Oct 1 10:36:07 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 0.000049458 RMS 0.000014035 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 = .14035D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.66D-07 DEPred=-4.52D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.99D-02 DXMaxT set to 1.18D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00184 0.00649 0.01746 0.01918 Eigenvalues --- 0.03140 0.03198 0.03198 0.03516 0.04077 Eigenvalues --- 0.04100 0.04408 0.05344 0.09020 0.09241 Eigenvalues --- 0.12609 0.12759 0.13080 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16245 0.20783 0.21866 Eigenvalues --- 0.21894 0.22000 0.26703 0.31231 0.31467 Eigenvalues --- 0.35164 0.35176 0.35561 0.35905 0.36355 Eigenvalues --- 0.36656 0.36713 0.36806 0.36880 0.37424 Eigenvalues --- 0.62909 0.82421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.96869075D-07. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -5.66D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1617531450D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 6.68D-09 Info= 0 Equed=N FErr= 8.63D-09 BErr= 8.29D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.37D-08 Info= 0 Equed=N FErr= 1.00D-09 BErr= 7.58D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.70D-07 Info= 0 Equed=N FErr= 1.67D-10 BErr= 1.28D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.32D-06 Info= 0 Equed=N FErr= 1.47D-11 BErr= 6.65D-17 RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.26350 0.10541 -0.58211 0.37594 -0.16275 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00313811 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ITry= 1 IFail=0 DXMaxC= 8.23D-03 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04069 -0.00001 -0.00005 0.00002 -0.00003 2.04066 R2 2.04081 0.00000 0.00004 -0.00001 0.00002 2.04083 R3 2.51617 0.00001 -0.00001 0.00002 0.00001 2.51619 R4 2.06342 -0.00003 -0.00009 -0.00005 -0.00013 2.06329 R5 2.83556 0.00001 0.00010 -0.00013 -0.00003 2.83554 R6 2.09933 -0.00002 0.00003 -0.00003 -0.00000 2.09933 R7 2.09684 0.00000 0.00016 -0.00006 0.00011 2.09695 R8 2.90398 -0.00005 -0.00038 0.00010 -0.00028 2.90370 R9 2.09933 -0.00002 0.00003 -0.00003 -0.00000 2.09933 R10 2.09684 0.00000 0.00016 -0.00006 0.00011 2.09695 R11 2.83556 0.00001 0.00010 -0.00013 -0.00003 2.83554 R12 2.06342 -0.00003 -0.00009 -0.00005 -0.00013 2.06329 R13 2.51617 0.00001 -0.00001 0.00002 0.00001 2.51619 R14 2.04069 -0.00001 -0.00005 0.00002 -0.00003 2.04066 R15 2.04081 0.00000 0.00004 -0.00001 0.00002 2.04083 A1 1.96966 -0.00001 -0.00010 -0.00007 -0.00017 1.96949 A2 2.16331 0.00001 0.00004 0.00006 0.00010 2.16341 A3 2.15021 0.00001 0.00006 0.00001 0.00007 2.15028 A4 2.12033 -0.00001 -0.00010 0.00001 -0.00009 2.12024 A5 2.15798 -0.00000 -0.00018 0.00010 -0.00009 2.15789 A6 2.00478 0.00002 0.00029 -0.00010 0.00018 2.00497 A7 1.89948 -0.00000 0.00017 -0.00015 0.00002 1.89950 A8 1.94045 -0.00002 -0.00016 -0.00004 -0.00020 1.94025 A9 1.94693 0.00004 0.00056 -0.00009 0.00047 1.94740 A10 1.84033 -0.00001 -0.00038 -0.00005 -0.00043 1.83990 A11 1.92377 -0.00001 -0.00013 0.00018 0.00005 1.92382 A12 1.90999 -0.00000 -0.00012 0.00016 0.00004 1.91002 A13 1.92377 -0.00001 -0.00013 0.00018 0.00005 1.92382 A14 1.90999 -0.00000 -0.00012 0.00016 0.00004 1.91002 A15 1.94693 0.00004 0.00056 -0.00009 0.00047 1.94740 A16 1.84033 -0.00001 -0.00038 -0.00005 -0.00043 1.83990 A17 1.89948 -0.00000 0.00017 -0.00015 0.00002 1.89950 A18 1.94045 -0.00002 -0.00016 -0.00004 -0.00020 1.94025 A19 2.00479 0.00002 0.00029 -0.00010 0.00018 2.00497 A20 2.15798 -0.00000 -0.00018 0.00010 -0.00009 2.15789 A21 2.12033 -0.00001 -0.00010 0.00001 -0.00009 2.12024 A22 2.16331 0.00001 0.00004 0.00006 0.00010 2.16341 A23 2.15021 0.00001 0.00006 0.00001 0.00007 2.15028 A24 1.96966 -0.00001 -0.00010 -0.00007 -0.00017 1.96949 D1 3.13771 -0.00001 -0.00002 -0.00017 -0.00019 3.13752 D2 -0.01948 0.00000 0.00015 -0.00012 0.00003 -0.01945 D3 -0.00309 0.00000 0.00007 0.00002 0.00009 -0.00301 D4 3.12290 0.00001 0.00024 0.00007 0.00031 3.12320 D5 -1.77123 0.00001 0.00373 0.00005 0.00378 -1.76745 D6 0.24835 -0.00001 0.00328 -0.00012 0.00316 0.25151 D7 2.38563 -0.00000 0.00341 -0.00001 0.00340 2.38903 D8 1.35569 0.00001 0.00389 0.00010 0.00399 1.35968 D9 -2.90791 -0.00001 0.00344 -0.00007 0.00337 -2.90454 D10 -0.77063 0.00000 0.00357 0.00004 0.00361 -0.76702 D11 1.03385 -0.00001 -0.00215 0.00001 -0.00214 1.03172 D12 -0.98243 0.00001 -0.00155 -0.00012 -0.00167 -0.98411 D13 -3.13711 0.00001 -0.00165 -0.00012 -0.00177 -3.13887 D14 -1.07837 -0.00002 -0.00265 0.00014 -0.00251 -1.08088 D15 -3.09466 -0.00001 -0.00205 0.00001 -0.00204 -3.09670 D16 1.03385 -0.00001 -0.00215 0.00001 -0.00214 1.03172 D17 -3.09466 -0.00001 -0.00205 0.00001 -0.00204 -3.09670 D18 1.17224 0.00001 -0.00145 -0.00012 -0.00158 1.17066 D19 -0.98243 0.00001 -0.00155 -0.00012 -0.00167 -0.98411 D20 -0.77058 0.00001 0.00357 0.00004 0.00361 -0.76697 D21 2.38568 -0.00000 0.00341 -0.00001 0.00340 2.38908 D22 1.35574 0.00001 0.00389 0.00010 0.00399 1.35973 D23 -1.77118 0.00001 0.00373 0.00005 0.00378 -1.76740 D24 -2.90787 -0.00001 0.00344 -0.00007 0.00337 -2.90450 D25 0.24840 -0.00001 0.00328 -0.00012 0.00316 0.25156 D26 -0.01948 0.00000 0.00014 -0.00012 0.00003 -0.01945 D27 3.12289 0.00001 0.00024 0.00007 0.00031 3.12320 D28 3.13772 -0.00001 -0.00003 -0.00017 -0.00020 3.13752 D29 -0.00309 0.00000 0.00007 0.00002 0.00009 -0.00301 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-9.293625D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:07 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 2.942203 0.502130 0.121874 2 1 0 2.926234 1.196321 0.948896 3 1 0 3.891114 0.485763 -0.393509 4 6 0 1.906708 -0.256109 -0.232726 5 1 0 1.966273 -0.942649 -1.079629 6 6 0 0.591747 -0.257946 0.490032 7 1 0 0.545494 -1.151756 1.148134 8 1 0 0.507443 0.614317 1.170763 9 6 0 -0.591739 -0.257983 -0.489970 10 1 0 -0.545511 -1.151867 -1.147973 11 1 0 -0.507409 0.614202 -1.170798 12 6 0 -1.906701 -0.256026 0.232785 13 1 0 -1.966273 -0.942438 1.079793 14 6 0 -2.942189 0.502165 -0.121933 15 1 0 -2.926213 1.196231 -0.949060 16 1 0 -3.891102 0.485884 0.393450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079871 0.000000 3 H 1.079963 1.799427 0.000000 4 C 1.331508 2.131951 2.124639 0.000000 5 H 2.117412 3.100263 2.493218 1.091847 0.000000 6 C 2.497578 2.788418 3.495650 1.500502 2.195900 7 H 3.087517 3.349789 4.031291 2.135852 2.650522 8 H 2.653452 2.497699 3.729973 2.164570 3.101063 9 C 3.666179 4.069578 4.545155 2.511656 2.712911 10 H 4.063540 4.686562 4.789018 2.766485 2.521408 11 H 3.685563 4.076992 4.468521 2.732284 2.924242 12 C 4.909070 5.096998 5.878534 3.841717 4.146542 13 H 5.205528 5.341166 6.206397 4.146533 4.486426 14 C 5.889440 6.005574 6.838717 4.909079 5.205542 15 H 6.005579 6.152509 6.876725 5.097014 5.341186 16 H 6.838718 6.876722 7.821905 5.878542 6.206409 6 7 8 9 10 6 C 0.000000 7 H 1.110916 0.000000 8 H 1.109659 1.766627 0.000000 9 C 1.536569 2.185295 2.174199 0.000000 10 H 2.185295 2.542125 3.099137 1.110916 0.000000 11 H 2.174199 3.099137 2.552025 1.109659 1.766627 12 C 2.511658 2.766487 2.732287 1.500502 2.135852 13 H 2.712898 2.521400 2.924215 2.195900 2.650541 14 C 3.666194 4.063552 3.685594 2.497577 3.087498 15 H 4.069602 4.686578 4.077042 2.788417 3.349757 16 H 4.545168 4.789028 4.468547 3.495650 4.031277 11 12 13 14 15 11 H 0.000000 12 C 2.164570 0.000000 13 H 3.101059 1.091847 0.000000 14 C 2.653455 1.331508 2.117412 0.000000 15 H 2.497707 2.131951 3.100263 1.079871 0.000000 16 H 3.729975 2.124639 2.493218 1.079963 1.799427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.92D-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 2.943779 -0.074140 0.496497 2 1 0 2.941175 -0.901108 1.190932 3 1 0 3.884235 0.456510 0.479984 4 6 0 1.902694 0.263451 -0.261850 5 1 0 1.948567 1.111005 -0.948640 6 6 0 0.599589 -0.480471 -0.263481 7 1 0 0.563988 -1.139497 -1.157098 8 1 0 0.526292 -1.162218 0.608981 9 6 0 -0.599585 0.480272 -0.263812 10 1 0 -0.563991 1.138673 -1.157890 11 1 0 -0.526280 1.162630 0.608172 12 6 0 -1.902691 -0.263645 -0.261649 13 1 0 -1.948557 -1.111707 -0.947812 14 6 0 -2.943785 0.074510 0.496433 15 1 0 -2.941189 0.901992 1.190255 16 1 0 -3.884243 -0.456150 0.480299 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4261644 1.3390416 1.3369742 Leave Link 202 at Thu Oct 1 10:36:07 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= 100.681087602 ECS= 2.825220630 EG= 0.286784737 EHC= 0.000481482 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.793574450 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 135.7925179869 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 10:36:08 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 10:36:08 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 10:36:08 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_anti1.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000104 -0.000000 -0.000074 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 10:36:08 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= 0.295758568196050E-01 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.295758568196050E-01 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.97D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.11D-04 MaxDP=1.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.295624101260898E-01 Delta-E= -0.000013446694 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.295624101260898E-01 IErMin= 2 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 2.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.858D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.856D+00 0.186D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.05D-03 DE=-1.34D-05 OVMax= 9.95D-04 Cycle 3 Pass 1 IDiag 3: E= 0.295576898076035E-01 Delta-E= -0.000004720318 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.295576898076035E-01 IErMin= 3 ErrMin= 1.89D-05 ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 7.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D+00-0.116D+01 0.166D+01 Coeff: 0.501D+00-0.116D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.58D-04 DE=-4.72D-06 OVMax= 1.72D-04 Cycle 4 Pass 1 IDiag 3: E= 0.295575706337274E-01 Delta-E= -0.000000119174 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295575706337274E-01 IErMin= 4 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D+00 0.535D+00-0.829D+00 0.152D+01 Coeff: -0.230D+00 0.535D+00-0.829D+00 0.152D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.58D-05 DE=-1.19D-07 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 3: E= 0.295575679553792E-01 Delta-E= -0.000000002678 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295575679553792E-01 IErMin= 5 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00-0.245D+00 0.385D+00-0.867D+00 0.162D+01 Coeff: 0.105D+00-0.245D+00 0.385D+00-0.867D+00 0.162D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=4.31D-06 DE=-2.68D-09 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 3: E= 0.295575677461386E-01 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295575677461386E-01 IErMin= 6 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.104D+00-0.163D+00 0.382D+00-0.867D+00 0.159D+01 Coeff: -0.446D-01 0.104D+00-0.163D+00 0.382D+00-0.867D+00 0.159D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=9.04D-07 DE=-2.09D-10 OVMax= 2.29D-06 Cycle 7 Pass 1 IDiag 3: E= 0.295575677348268E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295575677348268E-01 IErMin= 7 ErrMin= 3.77D-08 ErrMax= 3.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.343D-01 0.539D-01-0.128D+00 0.311D+00-0.734D+00 Coeff-Com: 0.152D+01 Coeff: 0.147D-01-0.343D-01 0.539D-01-0.128D+00 0.311D+00-0.734D+00 Coeff: 0.152D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.88D-07 DE=-1.13D-11 OVMax= 2.96D-07 Cycle 8 Pass 1 IDiag 3: E= 0.295575677344004E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.23D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295575677344004E-01 IErMin= 8 ErrMin= 5.23D-09 ErrMax= 5.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-15 BMatP= 7.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.123D-01-0.194D-01 0.465D-01-0.114D+00 0.284D+00 Coeff-Com: -0.679D+00 0.148D+01 Coeff: -0.530D-02 0.123D-01-0.194D-01 0.465D-01-0.114D+00 0.284D+00 Coeff: -0.679D+00 0.148D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=4.24D-08 DE=-4.26D-13 OVMax= 4.89D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295575677344E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0006 KE=-5.058092156115D+01 PE=-1.999110178648D+02 EE= 1.147289790068D+02 Leave Link 502 at Thu Oct 1 10:36:08 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 10:36:08 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 10:36:08 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 10:36:08 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.25661944D-06-5.36112081D-05-1.49606599D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002530 0.000004655 -0.000003893 2 1 0.000000180 -0.000001686 0.000001641 3 1 -0.000001587 -0.000001718 0.000001676 4 6 0.000000761 0.000000896 -0.000007485 5 1 0.000004591 -0.000000625 -0.000000683 6 6 -0.000012255 -0.000000747 0.000006458 7 1 -0.000005087 0.000002374 0.000000682 8 1 0.000001629 -0.000003138 -0.000004779 9 6 0.000012264 -0.000000763 -0.000006469 10 1 0.000005097 0.000002368 -0.000000676 11 1 -0.000001634 -0.000003146 0.000004772 12 6 -0.000000773 0.000000918 0.000007505 13 1 -0.000004599 -0.000000648 0.000000662 14 6 -0.000002517 0.000004682 0.000003920 15 1 -0.000000182 -0.000001693 -0.000001647 16 1 0.000001583 -0.000001729 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012264 RMS 0.000004066 Leave Link 716 at Thu Oct 1 10:36:08 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 0.000011184 RMS 0.000003063 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 = .30628D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.17D-07 DEPred=-9.29D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.37D-02 DXMaxT set to 1.18D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00151 0.00649 0.01746 0.01934 Eigenvalues --- 0.03141 0.03198 0.03198 0.03591 0.04067 Eigenvalues --- 0.04074 0.04094 0.05342 0.09016 0.09246 Eigenvalues --- 0.12541 0.12762 0.13085 0.15965 0.15999 Eigenvalues --- 0.16000 0.16000 0.16098 0.20602 0.21865 Eigenvalues --- 0.22000 0.22037 0.26431 0.31153 0.31467 Eigenvalues --- 0.35034 0.35176 0.35561 0.35780 0.36355 Eigenvalues --- 0.36656 0.36690 0.36806 0.36898 0.37441 Eigenvalues --- 0.62909 0.82386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.60002132D-09. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.17D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2029032402D-03 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 3.93D-09 Info= 0 Equed=N FErr= 1.67D-09 BErr= 1.11D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.63D-09 Info= 0 Equed=N FErr= 1.33D-09 BErr= 8.89D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.09D-08 Info= 0 Equed=N FErr= 1.21D-10 BErr= 9.62D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.45D-08 Info= 0 Equed=N FErr= 3.45D-11 BErr= 4.11D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.48D-07 Info= 0 Equed=N FErr= 1.01D-12 BErr= 7.54D-17 RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.92616 0.18274 -0.04463 -0.08655 0.02228 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031577 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 8.01D-04 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04066 0.00000 -0.00001 0.00001 -0.00000 2.04066 R2 2.04083 -0.00000 0.00001 -0.00001 -0.00001 2.04083 R3 2.51619 0.00000 -0.00001 0.00001 0.00001 2.51619 R4 2.06329 0.00000 0.00001 -0.00001 -0.00001 2.06329 R5 2.83554 0.00001 -0.00001 0.00003 0.00002 2.83556 R6 2.09933 -0.00000 0.00003 -0.00003 -0.00001 2.09932 R7 2.09695 -0.00001 0.00005 -0.00006 -0.00001 2.09694 R8 2.90370 -0.00001 -0.00000 -0.00004 -0.00004 2.90366 R9 2.09933 -0.00000 0.00003 -0.00003 -0.00001 2.09932 R10 2.09695 -0.00001 0.00005 -0.00006 -0.00001 2.09694 R11 2.83554 0.00001 -0.00001 0.00003 0.00002 2.83556 R12 2.06329 0.00000 0.00001 -0.00001 -0.00001 2.06329 R13 2.51619 0.00000 -0.00001 0.00001 0.00001 2.51619 R14 2.04066 0.00000 -0.00001 0.00001 -0.00000 2.04066 R15 2.04083 -0.00000 0.00001 -0.00001 -0.00001 2.04083 A1 1.96949 0.00000 0.00004 -0.00002 0.00002 1.96952 A2 2.16341 -0.00000 -0.00002 0.00001 -0.00001 2.16340 A3 2.15028 -0.00000 -0.00002 0.00001 -0.00001 2.15027 A4 2.12024 -0.00000 0.00002 -0.00004 -0.00002 2.12022 A5 2.15789 -0.00000 -0.00006 0.00004 -0.00002 2.15787 A6 2.00497 0.00001 0.00004 -0.00000 0.00004 2.00501 A7 1.89950 0.00000 0.00005 0.00002 0.00007 1.89957 A8 1.94025 -0.00000 0.00000 -0.00003 -0.00003 1.94022 A9 1.94740 -0.00000 0.00002 -0.00003 -0.00000 1.94740 A10 1.83990 -0.00000 -0.00001 0.00001 -0.00001 1.83990 A11 1.92382 -0.00000 -0.00001 -0.00000 -0.00001 1.92380 A12 1.91002 0.00000 -0.00005 0.00003 -0.00002 1.91001 A13 1.92382 -0.00000 -0.00001 -0.00000 -0.00001 1.92380 A14 1.91002 0.00000 -0.00005 0.00003 -0.00002 1.91001 A15 1.94740 -0.00000 0.00002 -0.00003 -0.00000 1.94740 A16 1.83990 -0.00000 -0.00001 0.00001 -0.00001 1.83990 A17 1.89950 0.00000 0.00005 0.00002 0.00007 1.89957 A18 1.94025 -0.00000 0.00000 -0.00003 -0.00003 1.94022 A19 2.00497 0.00001 0.00004 -0.00000 0.00004 2.00501 A20 2.15789 -0.00000 -0.00006 0.00004 -0.00002 2.15786 A21 2.12024 -0.00000 0.00002 -0.00004 -0.00002 2.12022 A22 2.16341 -0.00000 -0.00002 0.00001 -0.00001 2.16340 A23 2.15028 -0.00000 -0.00002 0.00001 -0.00001 2.15027 A24 1.96949 0.00000 0.00004 -0.00002 0.00002 1.96952 D1 3.13752 0.00000 0.00007 0.00000 0.00007 3.13759 D2 -0.01945 0.00000 0.00006 0.00000 0.00006 -0.01940 D3 -0.00301 -0.00000 0.00002 -0.00003 -0.00001 -0.00301 D4 3.12320 -0.00000 0.00000 -0.00003 -0.00002 3.12318 D5 -1.76745 -0.00000 -0.00014 -0.00000 -0.00014 -1.76759 D6 0.25151 0.00000 -0.00013 0.00000 -0.00013 0.25138 D7 2.38903 0.00000 -0.00017 0.00000 -0.00017 2.38887 D8 1.35968 -0.00000 -0.00015 -0.00000 -0.00016 1.35952 D9 -2.90454 0.00000 -0.00014 0.00000 -0.00014 -2.90468 D10 -0.76702 -0.00000 -0.00019 0.00000 -0.00018 -0.76720 D11 1.03172 -0.00000 -0.00055 0.00002 -0.00054 1.03118 D12 -0.98411 0.00000 -0.00050 -0.00001 -0.00051 -0.98462 D13 -3.13887 0.00000 -0.00049 0.00002 -0.00046 -3.13934 D14 -1.08088 -0.00000 -0.00062 0.00001 -0.00061 -1.08149 D15 -3.09670 -0.00000 -0.00057 -0.00002 -0.00059 -3.09729 D16 1.03172 -0.00000 -0.00055 0.00002 -0.00054 1.03118 D17 -3.09670 -0.00000 -0.00057 -0.00002 -0.00059 -3.09729 D18 1.17066 -0.00000 -0.00052 -0.00005 -0.00056 1.17010 D19 -0.98411 0.00000 -0.00050 -0.00001 -0.00051 -0.98462 D20 -0.76697 -0.00000 -0.00019 0.00000 -0.00018 -0.76716 D21 2.38908 0.00000 -0.00017 0.00000 -0.00017 2.38891 D22 1.35973 -0.00000 -0.00015 -0.00000 -0.00016 1.35957 D23 -1.76740 -0.00000 -0.00014 -0.00001 -0.00014 -1.76755 D24 -2.90450 0.00000 -0.00014 0.00000 -0.00014 -2.90464 D25 0.25156 0.00000 -0.00013 0.00000 -0.00013 0.25143 D26 -0.01945 0.00000 0.00006 0.00000 0.00006 -0.01940 D27 3.12320 -0.00000 0.00000 -0.00003 -0.00002 3.12318 D28 3.13752 0.00000 0.00007 -0.00000 0.00007 3.13759 D29 -0.00301 -0.00000 0.00002 -0.00003 -0.00001 -0.00301 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.523266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 -DE/DX = 0.0 ! ! R2 R(1,3) 1.08 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5005 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1109 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1097 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5366 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1109 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1097 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5005 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3315 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R15 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8436 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9543 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2021 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4808 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.6379 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8761 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.8333 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1681 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.578 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.4187 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2266 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4363 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.2266 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4363 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.5781 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4186 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8333 -DE/DX = 0.0 ! ! A18 A(11,9,12) 111.1681 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.8761 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.6378 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.4807 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.9543 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.2021 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8436 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7667 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.1146 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1723 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9464 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -101.2675 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.4105 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 136.8816 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 77.904 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -166.418 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -43.9469 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.113 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.3852 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.8442 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -61.9298 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.4279 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 59.113 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.428 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0739 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.3852 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -43.9443 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 136.8843 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 77.9067 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -101.2648 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -166.4154 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 14.4131 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1147 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.9463 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7667 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 1.009 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:08 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 2.942203 0.502130 0.121874 2 1 0 2.926234 1.196321 0.948896 3 1 0 3.891114 0.485763 -0.393509 4 6 0 1.906708 -0.256109 -0.232726 5 1 0 1.966273 -0.942649 -1.079629 6 6 0 0.591747 -0.257946 0.490032 7 1 0 0.545494 -1.151756 1.148134 8 1 0 0.507443 0.614317 1.170763 9 6 0 -0.591739 -0.257983 -0.489970 10 1 0 -0.545511 -1.151867 -1.147973 11 1 0 -0.507409 0.614202 -1.170798 12 6 0 -1.906701 -0.256026 0.232785 13 1 0 -1.966273 -0.942438 1.079793 14 6 0 -2.942189 0.502165 -0.121933 15 1 0 -2.926213 1.196231 -0.949060 16 1 0 -3.891102 0.485884 0.393450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079871 0.000000 3 H 1.079963 1.799427 0.000000 4 C 1.331508 2.131951 2.124639 0.000000 5 H 2.117412 3.100263 2.493218 1.091847 0.000000 6 C 2.497578 2.788418 3.495650 1.500502 2.195900 7 H 3.087517 3.349789 4.031291 2.135852 2.650522 8 H 2.653452 2.497699 3.729973 2.164570 3.101063 9 C 3.666179 4.069578 4.545155 2.511656 2.712911 10 H 4.063540 4.686562 4.789018 2.766485 2.521408 11 H 3.685563 4.076992 4.468521 2.732284 2.924242 12 C 4.909070 5.096998 5.878534 3.841717 4.146542 13 H 5.205528 5.341166 6.206397 4.146533 4.486426 14 C 5.889440 6.005574 6.838717 4.909079 5.205542 15 H 6.005579 6.152509 6.876725 5.097014 5.341186 16 H 6.838718 6.876722 7.821905 5.878542 6.206409 6 7 8 9 10 6 C 0.000000 7 H 1.110916 0.000000 8 H 1.109659 1.766627 0.000000 9 C 1.536569 2.185295 2.174199 0.000000 10 H 2.185295 2.542125 3.099137 1.110916 0.000000 11 H 2.174199 3.099137 2.552025 1.109659 1.766627 12 C 2.511658 2.766487 2.732287 1.500502 2.135852 13 H 2.712898 2.521400 2.924215 2.195900 2.650541 14 C 3.666194 4.063552 3.685594 2.497577 3.087498 15 H 4.069602 4.686578 4.077042 2.788417 3.349757 16 H 4.545168 4.789028 4.468547 3.495650 4.031277 11 12 13 14 15 11 H 0.000000 12 C 2.164570 0.000000 13 H 3.101059 1.091847 0.000000 14 C 2.653455 1.331508 2.117412 0.000000 15 H 2.497707 2.131951 3.100263 1.079871 0.000000 16 H 3.729975 2.124639 2.493218 1.079963 1.799427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.64D-15 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 2.943779 -0.074140 0.496497 2 1 0 2.941175 -0.901108 1.190932 3 1 0 3.884235 0.456510 0.479984 4 6 0 1.902694 0.263451 -0.261850 5 1 0 1.948567 1.111005 -0.948640 6 6 0 0.599589 -0.480471 -0.263481 7 1 0 0.563988 -1.139497 -1.157098 8 1 0 0.526292 -1.162218 0.608981 9 6 0 -0.599585 0.480272 -0.263812 10 1 0 -0.563991 1.138673 -1.157890 11 1 0 -0.526280 1.162630 0.608172 12 6 0 -1.902691 -0.263645 -0.261649 13 1 0 -1.948557 -1.111707 -0.947812 14 6 0 -2.943785 0.074510 0.496433 15 1 0 -2.941189 0.901992 1.190255 16 1 0 -3.884243 -0.456150 0.480299 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4261644 1.3390416 1.3369742 Leave Link 202 at Thu Oct 1 10:36:08 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 -- -1.05514 -0.99889 -0.92274 -0.80580 -0.73065 Alpha occ. eigenvalues -- -0.70789 -0.60109 -0.56688 -0.55117 -0.54279 Alpha occ. eigenvalues -- -0.50248 -0.46265 -0.45512 -0.44175 -0.42768 Alpha occ. eigenvalues -- -0.37438 -0.36991 Alpha virt. eigenvalues -- 0.04201 0.04720 0.14447 0.15534 0.16933 Alpha virt. eigenvalues -- 0.19354 0.20564 0.21112 0.21510 0.22228 Alpha virt. eigenvalues -- 0.22385 0.22650 0.23048 0.23992 0.24025 Alpha virt. eigenvalues -- 0.24340 0.24391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379241 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846972 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.073541 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867838 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279945 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 0.853554 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850767 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.279945 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853554 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850766 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.073540 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 0.867838 0.000000 0.000000 0.000000 14 C 0.000000 4.379242 0.000000 0.000000 15 H 0.000000 0.000000 0.846972 0.000000 16 H 0.000000 0.000000 0.000000 0.848141 Mulliken charges: 1 1 C -0.379241 2 H 0.153028 3 H 0.151859 4 C -0.073541 5 H 0.132162 6 C -0.279945 7 H 0.146446 8 H 0.149233 9 C -0.279945 10 H 0.146446 11 H 0.149234 12 C -0.073540 13 H 0.132162 14 C -0.379242 15 H 0.153028 16 H 0.151859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074355 4 C 0.058621 6 C 0.015734 9 C 0.015735 12 C 0.058622 14 C -0.074356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.3803 Tot= 0.3803 N-N= 1.357925179869D+02 E-N=-1.999110178269D+02 KE=-5.058092156115D+01 Leave Link 601 at Thu Oct 1 10:36:08 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-CX1-137-2-2\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene anti 1 conformer\\0,1\C,2.9422025205,0.5021296591, 0.1218736049\H,2.9262338852,1.1963213743,0.9488955092\H,3.8911140358,0 .485763419,-0.3935091803\C,1.9067081749,-0.2561085053,-0.2327261511\H, 1.9662725743,-0.9426489269,-1.0796293519\C,0.591747353,-0.2579457511,0 .490032414\H,0.5454935146,-1.1517556318,1.1481340666\H,0.5074432365,0. 6143169245,1.1707625932\C,-0.5917389626,-0.2579828961,-0.4899704129\H, -0.545510941,-1.1518672914,-1.1479728195\H,-0.5074087034,0.6142015454, -1.1707977337\C,-1.906701088,-0.2560264638,0.2327852596\H,-1.966273234 3,-0.9424375323,1.0797927436\C,-2.9421890861,0.502165061,-0.121932946\ H,-2.9262131112,1.1962310318,-0.9490602017\H,-3.8911021681,0.485883983 6,0.3934496057\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0295576\RMSD=6 .101e-09\RMSF=4.066e-06\Dipole=0.0000007,-0.1496066,0.0000096\PG=C01 [ X(C6H10)]\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Leave Link 9999 at Thu Oct 1 10:36:09 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 2 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:09 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 10:36:09 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_anti1.chk" -------------------------- hexadiene anti 1 conformer -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,2.9422025205,0.5021296591,0.1218736049 H,0,2.9262338852,1.1963213743,0.9488955092 H,0,3.8911140358,0.485763419,-0.3935091803 C,0,1.9067081749,-0.2561085053,-0.2327261511 H,0,1.9662725743,-0.9426489269,-1.0796293519 C,0,0.591747353,-0.2579457511,0.490032414 H,0,0.5454935146,-1.1517556318,1.1481340666 H,0,0.5074432365,0.6143169245,1.1707625932 C,0,-0.5917389626,-0.2579828961,-0.4899704129 H,0,-0.545510941,-1.1518672914,-1.1479728195 H,0,-0.5074087034,0.6142015454,-1.1707977337 C,0,-1.906701088,-0.2560264638,0.2327852596 H,0,-1.9662732343,-0.9424375323,1.0797927436 C,0,-2.9421890861,0.502165061,-0.121932946 H,0,-2.9262131112,1.1962310318,-0.9490602017 H,0,-3.8911021681,0.4858839836,0.3934496057 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 10:36:09 2020, MaxMem= 8126464000 cpu: 8.6 elap: 0.5 (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) 1.0799 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.08 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3315 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5005 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1109 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1097 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5366 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1097 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5005 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3315 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8436 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9543 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2021 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4808 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.6379 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8761 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 108.8333 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 111.1681 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.578 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.4187 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 110.2266 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4363 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 110.2266 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4363 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.5781 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.4186 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.8333 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 111.1681 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.8761 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.6378 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.4807 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 123.9543 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.2021 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8436 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.7667 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.1146 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1723 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.9464 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -101.2675 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 14.4105 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 136.8816 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 77.904 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -166.418 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -43.9469 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 59.113 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -56.3852 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -179.8442 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -61.9298 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -177.4279 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 59.113 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -177.428 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 67.0739 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -56.3852 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -43.9443 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 136.8843 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 77.9067 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -101.2648 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -166.4154 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 14.4131 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.1147 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 178.9463 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.7667 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.1723 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 10:36:09 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 2.942203 0.502130 0.121874 2 1 0 2.926234 1.196321 0.948896 3 1 0 3.891114 0.485763 -0.393509 4 6 0 1.906708 -0.256109 -0.232726 5 1 0 1.966273 -0.942649 -1.079629 6 6 0 0.591747 -0.257946 0.490032 7 1 0 0.545494 -1.151756 1.148134 8 1 0 0.507443 0.614317 1.170763 9 6 0 -0.591739 -0.257983 -0.489970 10 1 0 -0.545511 -1.151867 -1.147973 11 1 0 -0.507409 0.614202 -1.170798 12 6 0 -1.906701 -0.256026 0.232785 13 1 0 -1.966273 -0.942438 1.079793 14 6 0 -2.942189 0.502165 -0.121933 15 1 0 -2.926213 1.196231 -0.949060 16 1 0 -3.891102 0.485884 0.393450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079871 0.000000 3 H 1.079963 1.799427 0.000000 4 C 1.331508 2.131951 2.124639 0.000000 5 H 2.117412 3.100263 2.493218 1.091847 0.000000 6 C 2.497578 2.788418 3.495650 1.500502 2.195900 7 H 3.087517 3.349789 4.031291 2.135852 2.650522 8 H 2.653452 2.497699 3.729973 2.164570 3.101063 9 C 3.666179 4.069578 4.545155 2.511656 2.712911 10 H 4.063540 4.686562 4.789018 2.766485 2.521408 11 H 3.685563 4.076992 4.468521 2.732284 2.924242 12 C 4.909070 5.096998 5.878534 3.841717 4.146542 13 H 5.205528 5.341166 6.206397 4.146533 4.486426 14 C 5.889440 6.005574 6.838717 4.909079 5.205542 15 H 6.005579 6.152509 6.876725 5.097014 5.341186 16 H 6.838718 6.876722 7.821905 5.878542 6.206409 6 7 8 9 10 6 C 0.000000 7 H 1.110916 0.000000 8 H 1.109659 1.766627 0.000000 9 C 1.536569 2.185295 2.174199 0.000000 10 H 2.185295 2.542125 3.099137 1.110916 0.000000 11 H 2.174199 3.099137 2.552025 1.109659 1.766627 12 C 2.511658 2.766487 2.732287 1.500502 2.135852 13 H 2.712898 2.521400 2.924215 2.195900 2.650541 14 C 3.666194 4.063552 3.685594 2.497577 3.087498 15 H 4.069602 4.686578 4.077042 2.788417 3.349757 16 H 4.545168 4.789028 4.468547 3.495650 4.031277 11 12 13 14 15 11 H 0.000000 12 C 2.164570 0.000000 13 H 3.101059 1.091847 0.000000 14 C 2.653455 1.331508 2.117412 0.000000 15 H 2.497707 2.131951 3.100263 1.079871 0.000000 16 H 3.729975 2.124639 2.493218 1.079963 1.799427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.51D-15 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 2.943779 -0.074140 0.496497 2 1 0 2.941175 -0.901108 1.190932 3 1 0 3.884235 0.456510 0.479984 4 6 0 1.902694 0.263451 -0.261850 5 1 0 1.948567 1.111005 -0.948640 6 6 0 0.599589 -0.480471 -0.263481 7 1 0 0.563988 -1.139497 -1.157098 8 1 0 0.526292 -1.162218 0.608981 9 6 0 -0.599585 0.480272 -0.263812 10 1 0 -0.563991 1.138673 -1.157890 11 1 0 -0.526280 1.162630 0.608172 12 6 0 -1.902691 -0.263645 -0.261649 13 1 0 -1.948557 -1.111707 -0.947812 14 6 0 -2.943785 0.074510 0.496433 15 1 0 -2.941189 0.901992 1.190255 16 1 0 -3.884243 -0.456150 0.480299 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4261644 1.3390416 1.3369742 Leave Link 202 at Thu Oct 1 10:36:09 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= 100.681087602 ECS= 2.825220630 EG= 0.286784737 EHC= 0.000481482 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.793574450 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 135.7925179869 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 10:36:09 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 10:36:09 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 10:36:09 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_anti1.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 10:36:10 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= 0.295575677344004E-01 DIIS: error= 2.28D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.295575677344004E-01 IErMin= 1 ErrMin= 2.28D-09 ErrMax= 2.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-16 BMatP= 4.11D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.40D-09 MaxDP=1.28D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295575677344E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0006 KE=-5.058092160414D+01 PE=-1.999110177839D+02 EE= 1.147289789689D+02 Leave Link 502 at Thu Oct 1 10:36:10 2020, MaxMem= 8126464000 cpu: 0.7 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 10:36:10 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 10:36:10 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 10:36:10 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 10:36:10 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=2.72D-01 Max=2.85D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.86D-02 Max=1.51D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.67D-03 Max=4.04D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.70D-04 Max=3.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=9.68D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.09D-05 Max=4.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.38D-06 Max=6.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.80D-07 Max=7.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.72D-08 Max=7.70D-08 NDo= 11 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=8.82D-09 NDo= 2 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 46.95 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 10:36:10 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 -- -1.05514 -0.99889 -0.92274 -0.80580 -0.73065 Alpha occ. eigenvalues -- -0.70789 -0.60109 -0.56688 -0.55117 -0.54279 Alpha occ. eigenvalues -- -0.50248 -0.46265 -0.45512 -0.44175 -0.42768 Alpha occ. eigenvalues -- -0.37438 -0.36991 Alpha virt. eigenvalues -- 0.04201 0.04720 0.14447 0.15534 0.16933 Alpha virt. eigenvalues -- 0.19354 0.20564 0.21112 0.21510 0.22228 Alpha virt. eigenvalues -- 0.22385 0.22650 0.23048 0.23992 0.24025 Alpha virt. eigenvalues -- 0.24340 0.24391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379241 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846972 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.073541 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867838 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279945 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 0.853554 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850767 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.279945 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853554 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850766 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.073540 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 0.867838 0.000000 0.000000 0.000000 14 C 0.000000 4.379242 0.000000 0.000000 15 H 0.000000 0.000000 0.846972 0.000000 16 H 0.000000 0.000000 0.000000 0.848141 Mulliken charges: 1 1 C -0.379241 2 H 0.153028 3 H 0.151859 4 C -0.073541 5 H 0.132162 6 C -0.279945 7 H 0.146446 8 H 0.149233 9 C -0.279945 10 H 0.146446 11 H 0.149234 12 C -0.073540 13 H 0.132162 14 C -0.379242 15 H 0.153028 16 H 0.151859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074355 4 C 0.058621 6 C 0.015734 9 C 0.015735 12 C 0.058622 14 C -0.074356 APT charges: 1 1 C -0.511376 2 H 0.182586 3 H 0.193314 4 C 0.045614 5 H 0.126349 6 C -0.319518 7 H 0.142581 8 H 0.140444 9 C -0.319518 10 H 0.142581 11 H 0.140444 12 C 0.045616 13 H 0.126350 14 C -0.511378 15 H 0.182586 16 H 0.193314 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.135476 4 C 0.171963 6 C -0.036494 9 C -0.036494 12 C 0.171965 14 C -0.135478 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.3803 Tot= 0.3803 N-N= 1.357925179869D+02 E-N=-1.999110177760D+02 KE=-5.058092160414D+01 Exact polarizability: 71.992 -2.917 31.240 0.001 0.002 37.620 Approx polarizability: 42.819 -2.567 22.015 0.001 0.002 27.549 Leave Link 601 at Thu Oct 1 10:36:10 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 10:36:10 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 10:36:10 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 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 10:36:10 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.26361702D-06-5.36151927D-05-1.49606632D-01 Polarizability= 7.19921493D+01-2.91738208D+00 3.12395757D+01 1.27127273D-03 2.37104093D-03 3.76198714D+01 HyperPolar =-3.76945278D-05 9.19810918D-04 9.79991848D-03 -3.31799640D-03 5.26255943D+00 1.34624638D+01 -3.02609236D+00-9.63306116D-03-8.18397803D-04 -8.64682590D+00 Full mass-weighted force constant matrix: Low frequencies --- -2.1177 -0.7697 -0.3844 0.2094 0.2640 3.0901 Low frequencies --- 29.2531 42.4213 66.7220 Diagonal vibrational polarizability: 6.2237695 4.8916443 7.5061640 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 -- 29.2525 42.4211 66.7220 Red. masses -- 2.3988 2.2560 2.0821 Frc consts -- 0.0012 0.0024 0.0055 IR Inten -- 0.0291 0.1905 0.0726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 0.16 -0.06 0.09 0.07 0.04 0.06 -0.07 2 1 -0.24 0.23 0.35 -0.12 0.18 0.17 0.05 0.23 0.13 3 1 -0.10 0.03 0.17 -0.07 0.12 0.11 0.06 0.02 -0.25 4 6 0.00 -0.08 -0.07 0.02 -0.04 -0.10 0.01 -0.08 -0.09 5 1 0.13 -0.24 -0.26 0.08 -0.12 -0.20 0.01 -0.25 -0.29 6 6 -0.02 -0.03 -0.09 0.04 -0.06 -0.16 -0.02 -0.03 0.15 7 1 -0.05 -0.02 -0.09 -0.03 0.14 -0.30 -0.14 -0.14 0.24 8 1 -0.06 -0.03 -0.09 0.11 -0.25 -0.30 0.04 0.09 0.25 9 6 0.02 0.03 -0.09 0.04 -0.06 0.16 0.02 0.03 0.15 10 1 0.05 0.02 -0.09 -0.03 0.14 0.30 0.14 0.14 0.24 11 1 0.06 0.03 -0.09 0.11 -0.25 0.30 -0.04 -0.09 0.25 12 6 -0.00 0.08 -0.07 0.02 -0.04 0.10 -0.01 0.08 -0.09 13 1 -0.13 0.24 -0.26 0.08 -0.12 0.20 -0.01 0.25 -0.29 14 6 0.12 -0.07 0.16 -0.06 0.09 -0.07 -0.04 -0.06 -0.07 15 1 0.24 -0.23 0.35 -0.12 0.18 -0.17 -0.05 -0.22 0.13 16 1 0.10 -0.03 0.17 -0.07 0.12 -0.11 -0.06 -0.02 -0.25 4 5 6 A A A Frequencies -- 205.0347 370.4550 389.5441 Red. masses -- 2.1224 3.0611 2.2984 Frc consts -- 0.0526 0.2475 0.2055 IR Inten -- 0.5394 0.5057 1.0103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.03 0.17 -0.02 0.05 0.12 0.07 0.01 2 1 -0.27 0.03 0.20 0.04 0.14 0.24 0.42 0.07 -0.00 3 1 0.08 -0.32 -0.02 0.26 -0.18 -0.07 -0.02 0.33 -0.10 4 6 0.07 -0.03 -0.09 0.20 0.01 -0.00 -0.01 -0.14 0.09 5 1 0.25 -0.18 -0.26 0.34 -0.11 -0.14 -0.08 -0.08 0.12 6 6 -0.02 0.15 0.00 0.10 0.11 -0.04 -0.04 -0.08 -0.07 7 1 -0.10 0.09 0.05 0.17 0.14 -0.08 -0.04 0.05 -0.16 8 1 -0.04 0.20 0.05 0.12 0.06 -0.08 -0.17 -0.18 -0.16 9 6 -0.02 0.15 -0.01 -0.10 -0.11 -0.04 0.04 0.08 -0.07 10 1 -0.10 0.09 -0.05 -0.17 -0.14 -0.08 0.04 -0.05 -0.16 11 1 -0.04 0.20 -0.05 -0.12 -0.06 -0.08 0.17 0.18 -0.16 12 6 0.07 -0.03 0.09 -0.20 -0.01 -0.00 0.01 0.14 0.09 13 1 0.25 -0.18 0.26 -0.34 0.11 -0.14 0.08 0.08 0.12 14 6 -0.04 -0.11 -0.03 -0.17 0.02 0.05 -0.12 -0.07 0.01 15 1 -0.27 0.03 -0.20 -0.04 -0.14 0.24 -0.42 -0.07 -0.00 16 1 0.08 -0.32 0.02 -0.26 0.18 -0.07 0.02 -0.33 -0.10 7 8 9 A A A Frequencies -- 454.9018 580.9043 599.4045 Red. masses -- 1.9846 1.2912 1.3896 Frc consts -- 0.2420 0.2567 0.2942 IR Inten -- 0.4257 11.8670 5.1307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.00 0.02 0.01 0.03 0.02 0.01 0.03 2 1 -0.27 -0.20 -0.20 0.11 -0.23 -0.25 0.21 -0.21 -0.24 3 1 -0.09 -0.05 0.32 -0.13 0.27 0.41 -0.17 0.36 0.34 4 6 0.01 0.10 -0.10 0.07 -0.04 -0.07 0.04 -0.09 -0.05 5 1 -0.04 0.18 0.02 0.03 0.06 0.06 0.01 0.01 0.06 6 6 0.10 -0.06 0.02 0.02 0.00 0.00 -0.04 0.05 -0.01 7 1 0.09 -0.22 0.15 -0.06 -0.15 0.13 -0.17 -0.03 0.05 8 1 0.20 0.09 0.15 0.06 0.16 0.14 -0.05 0.14 0.06 9 6 0.10 -0.06 -0.02 -0.02 -0.00 0.00 -0.04 0.05 0.01 10 1 0.09 -0.22 -0.15 0.06 0.15 0.13 -0.17 -0.03 -0.05 11 1 0.20 0.09 -0.15 -0.06 -0.16 0.14 -0.05 0.14 -0.06 12 6 0.01 0.10 0.10 -0.07 0.04 -0.07 0.04 -0.09 0.05 13 1 -0.04 0.18 -0.02 -0.03 -0.06 0.06 0.01 0.01 -0.06 14 6 -0.10 -0.03 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.03 15 1 -0.27 -0.20 0.20 -0.11 0.23 -0.25 0.21 -0.21 0.24 16 1 -0.09 -0.05 -0.32 0.13 -0.27 0.41 -0.17 0.36 -0.34 10 11 12 A A A Frequencies -- 789.3171 915.2102 932.7808 Red. masses -- 1.2276 1.2150 1.4247 Frc consts -- 0.4506 0.5996 0.7304 IR Inten -- 25.8744 8.4558 11.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 0.01 -0.03 0.06 0.06 -0.00 2 1 0.06 0.08 0.11 -0.11 -0.14 -0.19 -0.36 0.03 -0.00 3 1 0.04 -0.06 -0.18 0.00 0.03 0.27 0.25 -0.32 0.18 4 6 -0.01 0.00 0.03 -0.01 0.02 0.03 0.04 -0.01 -0.02 5 1 0.01 0.07 0.11 0.03 -0.29 -0.36 -0.23 0.19 0.21 6 6 -0.01 -0.00 -0.09 -0.01 -0.01 0.08 -0.01 -0.09 -0.00 7 1 0.09 -0.39 0.23 0.16 0.20 -0.11 -0.11 -0.08 0.00 8 1 -0.10 0.37 0.23 -0.13 -0.19 -0.10 -0.07 -0.07 -0.01 9 6 0.01 0.00 -0.09 -0.01 -0.01 -0.08 0.01 0.09 -0.00 10 1 -0.09 0.39 0.23 0.16 0.20 0.11 0.11 0.08 0.00 11 1 0.10 -0.37 0.23 -0.13 -0.19 0.10 0.07 0.07 -0.01 12 6 0.01 -0.00 0.03 -0.01 0.02 -0.03 -0.04 0.01 -0.02 13 1 -0.01 -0.07 0.11 0.03 -0.29 0.36 0.23 -0.19 0.21 14 6 -0.00 0.01 0.01 0.02 0.01 0.03 -0.06 -0.06 -0.00 15 1 -0.06 -0.08 0.11 -0.11 -0.14 0.19 0.36 -0.03 -0.00 16 1 -0.04 0.06 -0.18 0.00 0.03 -0.27 -0.25 0.32 0.18 13 14 15 A A A Frequencies -- 957.3536 960.9800 1021.9978 Red. masses -- 1.4248 1.2679 1.7058 Frc consts -- 0.7694 0.6898 1.0497 IR Inten -- 21.9614 2.3503 28.2483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.01 -0.04 -0.02 0.03 0.04 0.02 0.02 2 1 0.36 -0.01 0.03 0.12 0.14 0.19 0.05 -0.14 -0.17 3 1 -0.25 0.30 -0.25 -0.06 0.05 -0.24 0.11 -0.12 0.03 4 6 -0.04 0.03 0.02 0.02 -0.05 -0.07 -0.01 0.06 0.07 5 1 0.21 -0.15 -0.18 -0.07 0.34 0.40 0.21 -0.24 -0.29 6 6 0.07 0.03 0.00 0.02 0.03 0.02 -0.05 -0.04 -0.13 7 1 0.15 0.01 0.00 -0.15 0.08 -0.03 -0.17 -0.29 0.12 8 1 0.11 0.02 0.01 0.20 -0.04 -0.02 0.10 0.22 0.12 9 6 0.07 0.03 -0.00 -0.02 -0.03 0.02 -0.05 -0.04 0.13 10 1 0.15 0.01 -0.00 0.15 -0.08 -0.03 -0.17 -0.29 -0.12 11 1 0.11 0.02 -0.01 -0.20 0.04 -0.02 0.10 0.22 -0.12 12 6 -0.04 0.03 -0.02 -0.02 0.05 -0.07 -0.01 0.06 -0.07 13 1 0.21 -0.15 0.18 0.07 -0.34 0.40 0.21 -0.24 0.29 14 6 -0.08 -0.07 -0.01 0.04 0.02 0.03 0.04 0.02 -0.02 15 1 0.36 -0.01 -0.03 -0.12 -0.14 0.19 0.05 -0.14 0.17 16 1 -0.25 0.30 0.25 0.06 -0.05 -0.24 0.11 -0.12 -0.03 16 17 18 A A A Frequencies -- 1041.3092 1042.2833 1104.6527 Red. masses -- 1.3082 1.3981 1.2386 Frc consts -- 0.8358 0.8949 0.8905 IR Inten -- 92.9348 70.2030 2.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.08 -0.05 0.07 0.08 -0.02 0.02 -0.00 2 1 -0.18 0.31 0.36 0.17 -0.30 -0.36 -0.07 -0.03 -0.05 3 1 -0.15 0.28 0.34 0.14 -0.27 -0.36 -0.01 -0.01 -0.02 4 6 -0.01 0.01 0.02 0.01 -0.03 -0.03 0.00 -0.07 -0.03 5 1 -0.04 0.04 0.05 -0.03 0.00 0.00 -0.20 0.04 0.08 6 6 0.00 -0.00 0.00 0.01 0.01 0.03 0.02 0.05 0.04 7 1 0.07 -0.02 0.01 0.02 0.08 -0.04 0.56 0.07 -0.02 8 1 -0.03 0.00 0.00 -0.01 -0.05 -0.03 -0.33 0.03 -0.00 9 6 -0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.05 0.04 10 1 -0.07 0.02 0.01 0.02 0.08 0.04 -0.56 -0.07 -0.02 11 1 0.03 -0.00 0.00 -0.01 -0.05 0.03 0.33 -0.03 -0.00 12 6 0.01 -0.01 0.02 0.01 -0.03 0.03 -0.00 0.07 -0.03 13 1 0.04 -0.04 0.05 -0.03 0.00 -0.00 0.20 -0.04 0.08 14 6 -0.04 0.07 -0.08 -0.05 0.07 -0.08 0.02 -0.02 -0.00 15 1 0.18 -0.31 0.36 0.17 -0.30 0.36 0.07 0.03 -0.05 16 1 0.15 -0.28 0.34 0.14 -0.27 0.36 0.01 0.01 -0.02 19 20 21 A A A Frequencies -- 1144.2156 1165.5814 1196.6076 Red. masses -- 3.1899 1.2600 2.1966 Frc consts -- 2.4606 1.0086 1.8531 IR Inten -- 3.7079 3.8084 30.7162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 -0.01 0.02 -0.02 -0.01 0.03 -0.03 2 1 0.20 0.00 0.06 -0.12 -0.02 -0.05 -0.25 -0.03 -0.07 3 1 -0.08 0.07 -0.16 0.00 -0.01 -0.00 -0.00 -0.03 0.02 4 6 0.04 0.07 -0.02 -0.02 -0.05 0.01 -0.09 -0.10 0.08 5 1 -0.09 -0.03 -0.12 -0.07 -0.02 0.02 -0.35 -0.17 -0.07 6 6 0.18 -0.24 0.02 0.03 0.03 -0.07 0.15 0.07 -0.02 7 1 0.39 -0.20 0.03 0.51 -0.13 0.03 -0.34 0.08 -0.01 8 1 0.20 -0.24 -0.04 -0.39 0.20 0.04 0.27 0.12 0.06 9 6 -0.18 0.24 0.02 0.03 0.03 0.07 0.15 0.07 0.02 10 1 -0.39 0.20 0.03 0.51 -0.13 -0.03 -0.34 0.08 0.01 11 1 -0.20 0.24 -0.04 -0.39 0.20 -0.04 0.27 0.12 -0.06 12 6 -0.04 -0.07 -0.02 -0.02 -0.05 -0.01 -0.09 -0.10 -0.08 13 1 0.09 0.03 -0.12 -0.07 -0.02 -0.02 -0.35 -0.17 0.07 14 6 0.03 0.05 0.03 -0.01 0.02 0.02 -0.01 0.03 0.03 15 1 -0.20 -0.00 0.06 -0.12 -0.02 0.05 -0.25 -0.03 0.07 16 1 0.08 -0.07 -0.16 0.00 -0.01 0.00 -0.00 -0.03 -0.02 22 23 24 A A A Frequencies -- 1208.2433 1261.9429 1265.3499 Red. masses -- 1.7616 1.0841 1.1104 Frc consts -- 1.5152 1.0172 1.0475 IR Inten -- 0.2420 0.6418 66.5792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 2 1 -0.19 -0.03 -0.06 0.03 0.00 0.03 0.06 0.01 0.03 3 1 0.03 -0.06 0.06 -0.01 0.01 -0.02 0.00 -0.01 0.01 4 6 -0.07 -0.10 0.06 0.01 0.02 0.00 0.01 0.01 -0.01 5 1 -0.29 -0.15 -0.04 -0.18 -0.03 -0.06 -0.14 -0.01 -0.04 6 6 0.10 0.05 -0.04 0.02 -0.05 -0.01 -0.02 -0.06 -0.01 7 1 0.03 -0.00 -0.00 -0.11 0.36 -0.28 0.05 0.36 -0.31 8 1 0.55 0.08 0.05 -0.10 0.37 0.29 0.05 0.37 0.32 9 6 -0.10 -0.05 -0.04 -0.02 0.05 -0.01 -0.02 -0.06 0.01 10 1 -0.03 0.00 -0.00 0.11 -0.37 -0.28 0.05 0.36 0.30 11 1 -0.55 -0.08 0.05 0.10 -0.37 0.29 0.05 0.37 -0.32 12 6 0.07 0.10 0.06 -0.01 -0.02 0.00 0.01 0.01 0.01 13 1 0.29 0.15 -0.04 0.18 0.03 -0.06 -0.14 -0.01 0.04 14 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 15 1 0.19 0.03 -0.06 -0.03 -0.00 0.03 0.06 0.01 -0.03 16 1 -0.03 0.06 0.06 0.01 -0.01 -0.02 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1273.8162 1287.6337 1292.9415 Red. masses -- 1.2269 1.2293 1.1405 Frc consts -- 1.1729 1.2008 1.1234 IR Inten -- 11.5017 0.0171 28.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 -0.00 0.04 -0.03 -0.00 0.02 -0.02 2 1 -0.15 -0.01 -0.07 -0.24 -0.02 -0.09 -0.18 -0.02 -0.06 3 1 0.02 -0.03 0.04 -0.03 0.05 -0.06 -0.05 0.09 -0.11 4 6 -0.05 -0.06 0.01 -0.04 -0.04 0.02 -0.01 0.00 0.01 5 1 0.44 0.06 0.17 0.58 0.08 0.19 0.40 0.06 0.10 6 6 -0.04 0.01 0.01 0.04 -0.04 0.01 0.06 -0.04 0.01 7 1 0.24 0.08 -0.05 0.06 0.10 -0.09 -0.30 0.09 -0.07 8 1 0.41 0.03 0.07 -0.00 0.08 0.10 -0.38 0.06 0.06 9 6 -0.04 0.01 -0.01 -0.04 0.04 0.01 0.06 -0.04 -0.01 10 1 0.24 0.08 0.05 -0.06 -0.10 -0.08 -0.30 0.09 0.07 11 1 0.41 0.03 -0.07 0.00 -0.08 0.10 -0.38 0.06 -0.06 12 6 -0.05 -0.06 -0.01 0.04 0.04 0.02 -0.01 0.00 -0.01 13 1 0.44 0.06 -0.17 -0.58 -0.08 0.19 0.40 0.06 -0.10 14 6 0.00 0.04 0.03 0.00 -0.04 -0.03 -0.00 0.02 0.02 15 1 -0.15 -0.01 0.07 0.24 0.02 -0.09 -0.18 -0.02 0.06 16 1 0.02 -0.03 -0.04 0.03 -0.05 -0.06 -0.05 0.09 0.11 28 29 30 A A A Frequencies -- 1315.5702 1339.6239 1347.1177 Red. masses -- 1.2865 1.1744 1.4217 Frc consts -- 1.3118 1.2418 1.5200 IR Inten -- 2.6485 9.0221 7.4871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.04 0.02 -0.03 0.04 -0.02 0.03 2 1 -0.30 -0.07 -0.07 0.43 0.12 0.09 -0.38 -0.11 -0.08 3 1 -0.12 0.21 -0.24 0.16 -0.33 0.34 -0.14 0.29 -0.30 4 6 0.02 0.00 0.02 -0.05 -0.01 -0.01 0.05 0.02 0.00 5 1 -0.12 -0.03 -0.03 0.12 0.02 0.03 -0.09 -0.01 -0.02 6 6 0.10 0.03 -0.00 0.04 0.00 0.00 -0.11 -0.02 -0.01 7 1 -0.33 -0.08 0.10 -0.05 0.02 -0.01 0.19 0.01 -0.04 8 1 -0.34 -0.06 -0.11 -0.11 0.01 0.00 0.27 0.01 0.05 9 6 -0.10 -0.03 -0.00 0.04 0.00 -0.00 0.11 0.02 -0.01 10 1 0.33 0.08 0.10 -0.05 0.02 0.01 -0.19 -0.01 -0.04 11 1 0.34 0.06 -0.11 -0.11 0.01 -0.00 -0.27 -0.01 0.05 12 6 -0.02 -0.00 0.02 -0.05 -0.01 0.01 -0.05 -0.02 0.00 13 1 0.12 0.03 -0.03 0.12 0.02 -0.03 0.09 0.01 -0.02 14 6 -0.01 0.01 0.01 -0.04 0.02 0.03 -0.04 0.02 0.03 15 1 0.30 0.07 -0.07 0.43 0.12 -0.10 0.38 0.11 -0.08 16 1 0.12 -0.21 -0.24 0.16 -0.33 -0.34 0.14 -0.29 -0.30 31 32 33 A A A Frequencies -- 1789.9446 1792.7238 2657.4170 Red. masses -- 8.7896 8.8541 1.0764 Frc consts -- 16.5920 16.7656 4.4788 IR Inten -- 7.1486 27.0257 0.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.10 0.22 -0.31 0.10 -0.22 -0.00 0.00 -0.00 2 1 -0.04 -0.18 0.13 0.04 0.18 -0.13 -0.00 -0.00 0.00 3 1 0.17 0.12 -0.02 -0.17 -0.11 0.01 -0.00 -0.00 -0.00 4 6 -0.37 0.07 -0.23 0.38 -0.07 0.23 0.00 0.00 0.00 5 1 0.06 0.16 -0.11 -0.06 -0.16 0.11 -0.00 -0.03 0.03 6 6 0.03 0.02 0.01 -0.06 -0.02 -0.01 -0.00 0.00 0.06 7 1 0.05 0.02 -0.05 -0.06 -0.02 0.06 -0.02 -0.33 -0.40 8 1 -0.07 -0.00 0.00 0.06 -0.00 0.00 0.04 0.31 -0.36 9 6 -0.03 -0.02 0.01 -0.06 -0.02 0.01 -0.00 0.00 -0.06 10 1 -0.05 -0.02 -0.05 -0.06 -0.02 -0.06 -0.02 -0.33 0.40 11 1 0.07 0.00 0.00 0.06 -0.00 -0.00 0.04 0.31 0.36 12 6 0.37 -0.07 -0.23 0.38 -0.07 -0.23 0.00 0.00 -0.00 13 1 -0.06 -0.16 -0.11 -0.06 -0.16 -0.11 -0.00 -0.03 -0.03 14 6 -0.31 0.10 0.22 -0.31 0.10 0.22 -0.00 0.00 0.00 15 1 0.04 0.18 0.13 0.04 0.18 0.13 -0.00 -0.00 -0.00 16 1 -0.17 -0.12 -0.02 -0.17 -0.11 -0.01 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 2677.7191 2724.1958 2724.3136 Red. masses -- 1.0881 1.0763 1.0797 Frc consts -- 4.5969 4.7062 4.7212 IR Inten -- 79.2412 0.3268 59.2036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 2 1 -0.00 -0.00 0.00 0.02 -0.30 0.26 -0.02 0.31 -0.27 3 1 0.00 0.00 0.00 -0.35 -0.18 -0.01 0.36 0.18 0.01 4 6 -0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.02 -0.02 5 1 0.00 0.06 -0.05 0.01 0.30 -0.24 -0.01 -0.30 0.24 6 6 0.00 -0.00 -0.06 -0.00 0.01 0.00 0.00 -0.00 -0.00 7 1 0.02 0.33 0.40 -0.01 -0.09 -0.12 0.00 0.05 0.07 8 1 -0.03 -0.31 0.35 -0.01 -0.07 0.09 0.00 0.04 -0.05 9 6 -0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.00 10 1 -0.02 -0.33 0.40 0.01 0.09 -0.12 0.00 0.05 -0.07 11 1 0.03 0.31 0.35 0.01 0.07 0.09 0.00 0.04 0.05 12 6 0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 0.02 0.02 13 1 -0.00 -0.06 -0.05 -0.01 -0.30 -0.24 -0.01 -0.30 -0.24 14 6 -0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.03 -0.04 -0.02 15 1 0.00 0.00 0.00 -0.02 0.30 0.26 -0.02 0.31 0.27 16 1 -0.00 -0.00 0.00 0.35 0.18 -0.01 0.36 0.18 -0.01 37 38 39 A A A Frequencies -- 2732.2501 2741.4865 2753.5541 Red. masses -- 1.0481 1.0640 1.0833 Frc consts -- 4.6098 4.7117 4.8393 IR Inten -- 10.7436 1.0538 55.6405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.01 2 1 -0.01 0.15 -0.13 -0.01 0.16 -0.14 0.02 -0.15 0.13 3 1 0.14 0.07 0.01 0.18 0.09 0.01 -0.23 -0.12 -0.01 4 6 0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 0.04 -0.03 5 1 -0.00 0.06 -0.05 0.01 0.24 -0.20 -0.02 -0.45 0.37 6 6 0.01 0.03 -0.00 -0.00 0.04 0.00 0.00 0.01 -0.01 7 1 -0.02 -0.26 -0.36 -0.01 -0.23 -0.32 -0.00 -0.05 -0.08 8 1 -0.03 -0.29 0.38 -0.02 -0.24 0.32 -0.02 -0.12 0.15 9 6 -0.01 -0.03 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 -0.01 10 1 0.02 0.26 -0.36 -0.01 -0.23 0.32 0.00 0.05 -0.08 11 1 0.03 0.29 0.38 -0.02 -0.24 -0.32 0.02 0.12 0.15 12 6 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.04 -0.03 13 1 0.00 -0.06 -0.05 0.01 0.24 0.20 0.02 0.45 0.37 14 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 15 1 0.01 -0.15 -0.13 -0.01 0.16 0.14 -0.02 0.15 0.13 16 1 -0.14 -0.07 0.01 0.18 0.09 -0.01 0.23 0.12 -0.01 40 41 42 A A A Frequencies -- 2757.1395 2792.0207 2793.5546 Red. masses -- 1.0777 1.0551 1.0553 Frc consts -- 4.8267 4.8459 4.8521 IR Inten -- 139.5494 172.9714 56.4554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.04 0.01 -0.03 0.04 -0.01 0.03 2 1 -0.01 0.11 -0.10 -0.00 -0.39 0.32 0.00 0.39 -0.32 3 1 0.19 0.10 0.00 0.43 0.24 -0.01 -0.43 -0.24 0.01 4 6 -0.00 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.02 0.39 -0.32 0.00 -0.03 0.02 -0.00 0.03 -0.02 6 6 -0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.01 0.15 0.22 -0.00 -0.01 -0.01 0.00 0.01 0.02 8 1 0.02 0.20 -0.26 -0.00 -0.01 0.02 0.00 0.02 -0.02 9 6 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.15 -0.22 -0.00 -0.01 0.01 -0.00 -0.01 0.02 11 1 0.02 0.20 0.26 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 12 6 -0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.02 0.39 0.32 0.00 -0.03 -0.02 0.00 -0.03 -0.02 14 6 -0.01 -0.02 -0.01 -0.04 0.01 0.03 -0.04 0.01 0.03 15 1 -0.01 0.11 0.10 -0.00 -0.39 -0.32 -0.00 -0.39 -0.32 16 1 0.19 0.10 -0.00 0.43 0.24 0.01 0.43 0.24 0.01 ------------------- - 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 -- 125.101941347.785781349.86989 X 1.00000 0.00000 0.00019 Y -0.00019 0.00071 1.00000 Z -0.00000 1.00000 -0.00071 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.69235 0.06426 0.06416 Rotational constants (GHZ): 14.42616 1.33904 1.33697 Zero-point vibrational energy 344162.6 (Joules/Mol) 82.25683 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.09 61.03 96.00 295.00 533.00 (Kelvin) 560.47 654.50 835.79 862.41 1135.65 1316.78 1342.06 1377.42 1382.64 1470.43 1498.21 1499.61 1589.35 1646.27 1677.01 1721.65 1738.39 1815.65 1820.56 1832.74 1852.62 1860.25 1892.81 1927.42 1938.20 2575.33 2579.33 3823.43 3852.64 3919.51 3919.68 3931.10 3944.39 3961.75 3966.91 4017.10 4019.30 Zero-point correction= 0.131085 (Hartree/Particle) Thermal correction to Energy= 0.138805 Thermal correction to Enthalpy= 0.139749 Thermal correction to Gibbs Free Energy= 0.097647 Sum of electronic and zero-point Energies= 0.160642 Sum of electronic and thermal Energies= 0.168362 Sum of electronic and thermal Enthalpies= 0.169306 Sum of electronic and thermal Free Energies= 0.127204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.101 26.096 88.611 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.923 Vibrational 85.324 20.134 22.559 Vibration 1 0.593 1.984 5.879 Vibration 2 0.595 1.980 5.143 Vibration 3 0.598 1.970 4.248 Vibration 4 0.640 1.833 2.087 Vibration 5 0.742 1.533 1.078 Vibration 6 0.757 1.493 1.002 Vibration 7 0.813 1.350 0.781 Vibration 8 0.938 1.073 0.484 Vibration 9 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.121778D-44 -44.914430 -103.419297 Total V=0 0.240020D+16 15.380247 35.414327 Vib (Bot) 0.243972D-57 -57.612660 -132.658052 Vib (Bot) 1 0.707811D+01 0.849917 1.957007 Vib (Bot) 2 0.487643D+01 0.688102 1.584412 Vib (Bot) 3 0.309242D+01 0.490298 1.128953 Vib (Bot) 4 0.970602D+00 -0.012959 -0.029839 Vib (Bot) 5 0.491294D+00 -0.308659 -0.710713 Vib (Bot) 6 0.461025D+00 -0.336276 -0.774304 Vib (Bot) 7 0.375472D+00 -0.425422 -0.979571 Vib (Bot) 8 0.262081D+00 -0.581565 -1.339103 Vib (Bot) 9 0.249266D+00 -0.603338 -1.389236 Vib (V=0) 0.480858D+03 2.682017 6.175572 Vib (V=0) 1 0.759575D+01 0.880571 2.027589 Vib (V=0) 2 0.540199D+01 0.732554 1.686768 Vib (V=0) 3 0.363258D+01 0.560215 1.289942 Vib (V=0) 4 0.159182D+01 0.201894 0.464877 Vib (V=0) 5 0.120098D+01 0.079535 0.183136 Vib (V=0) 6 0.118011D+01 0.071921 0.165604 Vib (V=0) 7 0.112528D+01 0.051262 0.118035 Vib (V=0) 8 0.106452D+01 0.027155 0.062527 Vib (V=0) 9 0.105869D+01 0.024768 0.057031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.170779D+06 5.232434 12.048125 hexadiene anti 1 conformer IR Spectrum 22222222 22 11 11111111 1111 1 111 77777777 66 77 33322222 2111 1 000 9999 7 55 4 33 2 99554322 75 99 44198766 0964 0 442 6531 8 98 5 97 0 642 42741244 87 30 70638452 8764 5 212 1735 9 91 5 00 5 729 XXXXXXXX XX XX XXXX XXX XXXX X XXX XXXX X XX X XX X XX XXXX X X X X X X XXX X X XXXX X X X X X X XXX X X XXXX X X X X XX XXXX X X X XX XXXX X X X XX XXX X X X XX XX X X XX XX X X XX X XX X XX XX XX XX XX X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002530 0.000004655 -0.000003892 2 1 0.000000180 -0.000001686 0.000001640 3 1 -0.000001587 -0.000001718 0.000001677 4 6 0.000000762 0.000000896 -0.000007485 5 1 0.000004591 -0.000000626 -0.000000683 6 6 -0.000012256 -0.000000746 0.000006456 7 1 -0.000005088 0.000002374 0.000000682 8 1 0.000001629 -0.000003138 -0.000004779 9 6 0.000012264 -0.000000764 -0.000006469 10 1 0.000005097 0.000002368 -0.000000676 11 1 -0.000001634 -0.000003146 0.000004772 12 6 -0.000000774 0.000000916 0.000007505 13 1 -0.000004599 -0.000000647 0.000000663 14 6 -0.000002516 0.000004683 0.000003920 15 1 -0.000000182 -0.000001694 -0.000001647 16 1 0.000001584 -0.000001728 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012264 RMS 0.000004066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:36:11 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 0.000011185 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 --- 0.00028 0.00029 0.00117 0.02001 0.02002 Eigenvalues --- 0.02200 0.02206 0.03330 0.03418 0.03914 Eigenvalues --- 0.04018 0.04572 0.04573 0.07344 0.07902 Eigenvalues --- 0.08577 0.08579 0.09793 0.10509 0.10644 Eigenvalues --- 0.11073 0.11238 0.11384 0.14123 0.14259 Eigenvalues --- 0.16284 0.16405 0.25367 0.25402 0.26770 Eigenvalues --- 0.26903 0.26985 0.27226 0.27651 0.27728 Eigenvalues --- 0.28208 0.28224 0.35458 0.41406 0.45475 Eigenvalues --- 0.78821 0.78873 Angle between quadratic step and forces= 82.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042610 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.28D-03 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 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R2 2.04083 -0.00000 0.00000 -0.00001 -0.00001 2.04083 R3 2.51619 0.00000 0.00000 0.00000 0.00000 2.51619 R4 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R5 2.83554 0.00001 0.00000 0.00003 0.00003 2.83556 R6 2.09933 -0.00000 0.00000 -0.00001 -0.00001 2.09931 R7 2.09695 -0.00001 0.00000 -0.00002 -0.00002 2.09693 R8 2.90370 -0.00001 0.00000 -0.00002 -0.00002 2.90367 R9 2.09933 -0.00000 0.00000 -0.00001 -0.00001 2.09931 R10 2.09695 -0.00001 0.00000 -0.00002 -0.00002 2.09693 R11 2.83554 0.00001 0.00000 0.00003 0.00003 2.83556 R12 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R13 2.51619 0.00000 0.00000 0.00000 0.00000 2.51619 R14 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R15 2.04083 -0.00000 0.00000 -0.00001 -0.00001 2.04083 A1 1.96949 0.00000 0.00000 0.00001 0.00001 1.96950 A2 2.16341 -0.00000 0.00000 -0.00000 -0.00000 2.16341 A3 2.15028 -0.00000 0.00000 -0.00001 -0.00001 2.15028 A4 2.12024 -0.00000 0.00000 -0.00002 -0.00002 2.12021 A5 2.15789 -0.00000 0.00000 -0.00001 -0.00001 2.15788 A6 2.00497 0.00001 0.00000 0.00004 0.00004 2.00500 A7 1.89950 0.00000 0.00000 0.00006 0.00006 1.89956 A8 1.94025 -0.00000 0.00000 -0.00002 -0.00002 1.94023 A9 1.94740 -0.00000 0.00000 -0.00003 -0.00003 1.94737 A10 1.83990 -0.00000 0.00000 -0.00000 -0.00000 1.83990 A11 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92381 A12 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A13 1.92382 -0.00000 0.00000 -0.00000 -0.00000 1.92381 A14 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A15 1.94740 -0.00000 0.00000 -0.00003 -0.00003 1.94737 A16 1.83990 -0.00000 0.00000 -0.00000 -0.00000 1.83990 A17 1.89950 0.00000 0.00000 0.00006 0.00006 1.89956 A18 1.94025 -0.00000 0.00000 -0.00002 -0.00002 1.94023 A19 2.00497 0.00001 0.00000 0.00003 0.00003 2.00500 A20 2.15789 -0.00000 0.00000 -0.00001 -0.00001 2.15788 A21 2.12024 -0.00000 0.00000 -0.00002 -0.00002 2.12021 A22 2.16341 -0.00000 0.00000 -0.00000 -0.00000 2.16341 A23 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A24 1.96949 0.00000 0.00000 0.00001 0.00001 1.96950 D1 3.13752 0.00000 0.00000 0.00006 0.00006 3.13759 D2 -0.01945 0.00000 0.00000 0.00005 0.00005 -0.01940 D3 -0.00301 -0.00000 0.00000 -0.00001 -0.00001 -0.00302 D4 3.12320 -0.00000 0.00000 -0.00002 -0.00002 3.12318 D5 -1.76745 -0.00000 0.00000 -0.00034 -0.00034 -1.76779 D6 0.25151 0.00000 0.00000 -0.00032 -0.00032 0.25119 D7 2.38903 0.00000 0.00000 -0.00035 -0.00035 2.38868 D8 1.35968 -0.00000 0.00000 -0.00035 -0.00035 1.35933 D9 -2.90454 0.00000 0.00000 -0.00033 -0.00033 -2.90487 D10 -0.76702 -0.00000 0.00000 -0.00037 -0.00037 -0.76739 D11 1.03172 -0.00000 0.00000 -0.00057 -0.00057 1.03115 D12 -0.98411 0.00000 0.00000 -0.00056 -0.00056 -0.98467 D13 -3.13887 0.00000 0.00000 -0.00052 -0.00052 -3.13939 D14 -1.08088 -0.00000 0.00000 -0.00062 -0.00062 -1.08150 D15 -3.09670 -0.00000 0.00000 -0.00062 -0.00062 -3.09732 D16 1.03172 -0.00000 0.00000 -0.00057 -0.00057 1.03115 D17 -3.09670 -0.00000 0.00000 -0.00062 -0.00062 -3.09732 D18 1.17066 -0.00000 0.00000 -0.00061 -0.00061 1.17005 D19 -0.98411 0.00000 0.00000 -0.00056 -0.00056 -0.98467 D20 -0.76697 -0.00000 0.00000 -0.00041 -0.00041 -0.76738 D21 2.38908 0.00000 0.00000 -0.00040 -0.00040 2.38868 D22 1.35973 -0.00000 0.00000 -0.00040 -0.00040 1.35933 D23 -1.76740 -0.00000 0.00000 -0.00038 -0.00038 -1.76779 D24 -2.90450 0.00000 0.00000 -0.00037 -0.00037 -2.90487 D25 0.25156 0.00000 0.00000 -0.00036 -0.00036 0.25120 D26 -0.01945 0.00000 0.00000 0.00005 0.00005 -0.01940 D27 3.12320 -0.00000 0.00000 -0.00002 -0.00002 3.12318 D28 3.13752 0.00000 0.00000 0.00006 0.00006 3.13759 D29 -0.00301 -0.00000 0.00000 -0.00001 -0.00001 -0.00302 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-3.770846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 -DE/DX = 0.0 ! ! R2 R(1,3) 1.08 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5005 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1109 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1097 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5366 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1109 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1097 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5005 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3315 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R15 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8436 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9543 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2021 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4808 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.6379 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8761 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.8333 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1681 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.578 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.4187 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2266 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4363 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.2266 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4363 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.5781 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4186 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8333 -DE/DX = 0.0 ! ! A18 A(11,9,12) 111.1681 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.8761 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.6378 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.4807 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.9543 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.2021 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8436 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7667 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.1146 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1723 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9464 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -101.2675 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.4105 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 136.8816 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 77.904 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -166.418 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -43.9469 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.113 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.3852 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.8442 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -61.9298 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.4279 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 59.113 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.428 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0739 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.3852 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -43.9443 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 136.8843 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 77.9067 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -101.2648 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -166.4154 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 14.4131 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1147 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.9463 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7667 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:11 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 0.149607D+00 0.380262D+00 0.126842D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y -0.149607D+00 -0.380262D+00 -0.126842D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.469505D+02 0.695735D+01 0.774110D+01 aniso 0.383014D+02 0.567569D+01 0.631505D+01 xx 0.718872D+02 0.106526D+02 0.118526D+02 yx 0.961723D-04 0.142513D-04 0.158567D-04 yy 0.376199D+02 0.557469D+01 0.620268D+01 zx 0.357456D+01 0.529695D+00 0.589365D+00 zy -0.521138D-03 -0.772247D-04 -0.859241D-04 zz 0.313445D+02 0.464478D+01 0.516802D+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) 0.799569D-03 0.690765D-05 0.256371D-05 _|_(z) 0.266523D-03 0.230255D-05 0.854569D-06 x 0.140646D-03 0.121507D-05 0.450962D-06 y -0.192311D+02 -0.166142D+00 -0.616618D-01 z 0.399784D-02 0.345383D-04 0.128185D-04 || 0.384622D+01 0.332283D-01 0.123324D-01 xxx 0.952582D-04 0.822956D-06 0.305432D-06 xxy 0.569559D+01 0.492055D-01 0.182621D-01 yxy -0.190251D-02 -0.164362D-04 -0.610012D-05 yyy -0.864683D+01 -0.747018D-01 -0.277249D-01 xxz 0.314162D-03 0.271412D-05 0.100732D-05 yxz -0.133215D+02 -0.115087D+00 -0.427134D-01 yyz 0.279892D-03 0.241805D-05 0.897434D-06 zxz 0.185413D-02 0.160182D-04 0.594501D-05 zyz -0.345913D+01 -0.298842D-01 -0.110912D-01 zzz 0.738561D-03 0.638059D-05 0.236809D-05 ---------------------------------------------------------------------- Dipole orientation: 6 5.55996028 0.23039451 -0.94884704 1 5.52978278 1.79332377 -2.26057873 1 7.35314751 -0.74353152 -0.91797380 6 3.60315605 -0.43980324 0.48396323 1 3.71571785 -2.04030139 1.78123402 6 1.11823391 0.92600081 0.48751164 1 1.03081329 2.16952349 2.17664722 1 0.95892389 2.21249986 -1.16074380 6 -1.11822255 -0.92594645 0.48745221 1 -1.03086631 -2.16949920 2.17656921 1 -0.95884792 -2.21241672 -1.16081965 6 -3.60314712 0.43985260 0.48383161 1 -3.71573553 2.04038069 1.78106312 6 -5.55992614 -0.23038439 -0.94899493 1 -5.52972266 -1.79334375 -2.26069007 1 -7.35311661 0.74353722 -0.91817369 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.149607D+00 0.380262D+00 0.126842D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.149607D+00 0.380262D+00 0.126842D+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 0.469505D+02 0.695735D+01 0.774110D+01 aniso 0.383014D+02 0.567569D+01 0.631505D+01 xx 0.718872D+02 0.106526D+02 0.118526D+02 yx 0.357475D+01 0.529723D+00 0.589396D+00 yy 0.313446D+02 0.464479D+01 0.516802D+01 zx 0.292192D-03 0.432984D-04 0.481760D-04 zy 0.133389D-03 0.197663D-04 0.219929D-04 zz 0.376199D+02 0.557469D+01 0.620268D+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) 0.384622D+01 0.332283D-01 0.123324D-01 _|_(z) 0.128207D+01 0.110761D-01 0.411079D-02 x 0.519062D-04 0.448429D-06 0.166430D-06 y 0.275902D-02 0.238358D-04 0.884643D-05 z 0.192311D+02 0.166142D+00 0.616618D-01 || 0.384622D+01 0.332283D-01 0.123324D-01 xxx 0.174084D-03 0.150395D-05 0.558177D-06 xxy 0.558135D-03 0.482185D-05 0.178958D-05 yxy 0.121902D-03 0.105314D-05 0.390861D-06 yyy 0.700763D-04 0.605405D-06 0.224690D-06 xxz -0.569572D+01 -0.492066D-01 -0.182625D-01 yxz 0.133214D+02 0.115087D+00 0.427133D-01 yyz 0.345925D+01 0.298852D-01 0.110916D-01 zxz -0.278684D-03 -0.240761D-05 -0.893561D-06 zyz 0.291463D-03 0.251801D-05 0.934536D-06 zzz 0.864683D+01 0.747018D-01 0.277249D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-137-2-2\Freq\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P Geom =AllCheck 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A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 25.5 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 10:36:11 2020.