Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche6.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche6.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2314919.pbs/Gau-797616.inp" -scrdir="/tmp/pbs.2314919.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 797617. 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 4-Oct-2020 ****************************************** %chk=hexadiene_gauche6 %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 Sun Oct 4 18:57:36 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) --------------------- hexadiene gauche6 pm6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.94667 -1.07785 0.28242 H -1.24377 -1.42795 1.02396 H -2.76015 -1.76855 0.11684 C -1.83239 0.07819 -0.36764 H -2.57955 0.37666 -1.10925 C -0.7454 1.09642 -0.18348 H -0.43617 1.48181 -1.17926 H -1.17882 1.97116 0.35 C 0.50151 0.62052 0.57562 H 0.85046 -0.33623 0.13559 H 1.3382 1.33607 0.42084 C 0.25566 0.47141 2.04849 H -0.42244 1.21398 2.47601 C 0.8215 -0.47294 2.79765 H 1.49441 -1.22515 2.41536 H 0.65156 -0.56413 3.85999 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 Sun Oct 4 18:57:39 2020, MaxMem= 8126464000 cpu: 9.8 elap: 0.9 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 estimate D2E/DX2 ! ! R2 R(1,3) 1.0799 estimate D2E/DX2 ! ! R3 R(1,4) 1.3312 estimate D2E/DX2 ! ! R4 R(4,5) 1.0942 estimate D2E/DX2 ! ! R5 R(4,6) 1.5007 estimate D2E/DX2 ! ! R6 R(6,7) 1.1116 estimate D2E/DX2 ! ! R7 R(6,8) 1.1125 estimate D2E/DX2 ! ! R8 R(6,9) 1.5354 estimate D2E/DX2 ! ! R9 R(9,10) 1.1094 estimate D2E/DX2 ! ! R10 R(9,11) 1.1118 estimate D2E/DX2 ! ! R11 R(9,12) 1.5007 estimate D2E/DX2 ! ! R12 R(12,13) 1.0927 estimate D2E/DX2 ! ! R13 R(12,14) 1.3316 estimate D2E/DX2 ! ! R14 R(14,15) 1.0793 estimate D2E/DX2 ! ! R15 R(14,16) 1.0797 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.8421 estimate D2E/DX2 ! ! A2 A(2,1,4) 124.1178 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.04 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.6124 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.2614 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.1202 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.0739 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.0678 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.0129 estimate D2E/DX2 ! ! A10 A(7,6,8) 105.3866 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9309 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.8454 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0652 estimate D2E/DX2 ! ! A14 A(6,9,11) 110.0501 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.5193 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.2554 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.8014 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.898 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.7172 estimate D2E/DX2 ! ! A20 A(9,12,14) 123.5749 estimate D2E/DX2 ! ! A21 A(13,12,14) 121.7027 estimate D2E/DX2 ! ! A22 A(12,14,15) 124.0508 estimate D2E/DX2 ! ! A23 A(12,14,16) 123.1315 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.8176 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.992 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.9589 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1558 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2048 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 138.3147 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -107.5993 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 14.899 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -42.5752 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 71.5108 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -165.9909 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 49.7138 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 164.7054 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -73.6562 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -73.7765 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 41.2151 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 162.8535 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 171.8014 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -73.207 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 48.4314 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -35.7147 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 145.1009 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -158.1107 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 22.7049 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 86.5766 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -92.6078 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.987 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0068 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.8838 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1224 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 Sun Oct 4 18:58:00 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946671 -1.077854 0.282421 2 1 0 -1.243766 -1.427946 1.023963 3 1 0 -2.760146 -1.768545 0.116840 4 6 0 -1.832387 0.078188 -0.367636 5 1 0 -2.579550 0.376664 -1.109254 6 6 0 -0.745396 1.096415 -0.183484 7 1 0 -0.436173 1.481814 -1.179258 8 1 0 -1.178818 1.971159 0.350001 9 6 0 0.501508 0.620516 0.575620 10 1 0 0.850460 -0.336227 0.135592 11 1 0 1.338197 1.336074 0.420835 12 6 0 0.255663 0.471406 2.048489 13 1 0 -0.422441 1.213980 2.476010 14 6 0 0.821495 -0.472942 2.797653 15 1 0 1.494413 -1.225150 2.415356 16 1 0 0.651558 -0.564129 3.859986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080058 0.000000 3 H 1.079913 1.799524 0.000000 4 C 1.331190 2.133416 2.122705 0.000000 5 H 2.110194 3.097023 2.477467 1.094229 0.000000 6 C 2.527365 2.842305 3.515310 1.500749 2.176973 7 H 3.312101 3.738060 4.200661 2.139699 2.412534 8 H 3.144940 3.465885 4.066983 2.127321 2.575634 9 C 2.993995 2.728221 4.068965 2.575057 3.520111 10 H 2.897501 2.523259 3.884374 2.760914 3.717906 11 H 4.078795 3.830157 5.150485 3.500938 4.313976 12 C 3.220167 2.627828 4.224187 3.217489 4.244850 13 H 3.519604 3.124546 4.463855 3.371097 4.267123 14 C 3.788806 2.885015 4.657628 4.167240 5.249082 15 H 4.051193 3.078104 4.866182 4.528944 5.620130 16 H 4.451256 3.518730 5.205908 4.945234 6.001541 6 7 8 9 10 6 C 0.000000 7 H 1.111628 0.000000 8 H 1.112492 1.769071 0.000000 9 C 1.535411 2.168104 2.167634 0.000000 10 H 2.168186 2.586413 3.080255 1.109391 0.000000 11 H 2.182659 2.393727 2.596866 1.111769 1.765175 12 C 2.524769 3.452233 2.681764 1.500672 2.159914 13 H 2.681610 3.665093 2.380198 2.194849 3.082365 14 C 3.715536 4.606367 3.995733 2.497093 2.665726 15 H 4.142509 4.896536 4.650618 2.788723 2.530254 16 H 4.588958 5.546442 4.700846 3.494704 3.736657 11 12 13 14 15 11 H 0.000000 12 C 2.137472 0.000000 13 H 2.708966 1.092710 0.000000 14 C 3.031301 1.331618 2.120504 0.000000 15 H 3.249983 2.132462 3.102799 1.079252 0.000000 16 H 3.988735 2.123814 2.496103 1.079697 1.798418 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 1.385412 1.408125 -0.113847 2 1 0 0.356244 1.665089 -0.317087 3 1 0 2.038785 2.267937 -0.107520 4 6 0 1.816190 0.167579 0.104198 5 1 0 2.873974 -0.027760 0.304884 6 6 0 0.972766 -1.073503 0.128689 7 1 0 1.511137 -1.889100 -0.401098 8 1 0 0.888685 -1.412740 1.184855 9 6 0 -0.437663 -0.940959 -0.463435 10 1 0 -0.367904 -0.463468 -1.462377 11 1 0 -0.868843 -1.948531 -0.650285 12 6 0 -1.366527 -0.172958 0.430658 13 1 0 -1.210786 -0.336458 1.499783 14 6 0 -2.322731 0.635980 -0.021558 15 1 0 -2.508695 0.826211 -1.067510 16 1 0 -2.997280 1.173237 0.628122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8064586 2.4015782 1.8679493 Leave Link 202 at Sun Oct 4 18:58:00 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= 104.852622615 ECS= 2.823822350 EG= 0.287144459 EHC= 0.000479673 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.964069096 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9630126336 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 Sun Oct 4 18:58:00 2020, MaxMem= 8126464000 cpu: 2.3 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 Sun Oct 4 18:58:00 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:00 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:01 2020, MaxMem= 8126464000 cpu: 2.5 elap: 0.2 (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= 0.137349353106799 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.137349353106799 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-02 BMatP= 3.51D-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=8.74D-03 MaxDP=6.33D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.409102730493487E-01 Delta-E= -0.096439080057 Rises=F Damp=F DIIS: error= 6.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.409102730493487E-01 IErMin= 2 ErrMin= 6.46D-03 ErrMax= 6.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 3.51D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.46D-02 Coeff-Com: -0.332D+00 0.133D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.311D+00 0.131D+01 RMSDP=3.20D-03 MaxDP=2.31D-02 DE=-9.64D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.323121082808484E-01 Delta-E= -0.008598164769 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.323121082808484E-01 IErMin= 3 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.917D-01-0.444D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.905D-01-0.438D+00 0.135D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.43D-04 MaxDP=6.43D-03 DE=-8.60D-03 OVMax= 5.89D-03 Cycle 4 Pass 1 IDiag 3: E= 0.319286052254881E-01 Delta-E= -0.000383503055 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.319286052254881E-01 IErMin= 4 ErrMin= 5.05D-04 ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-06 BMatP= 7.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: -0.485D-01 0.248D+00-0.101D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.483D-01 0.247D+00-0.101D+01 0.181D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.01D-04 MaxDP=3.58D-03 DE=-3.84D-04 OVMax= 3.48D-03 Cycle 5 Pass 1 IDiag 3: E= 0.318582311279556E-01 Delta-E= -0.000070374098 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.318582311279556E-01 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-07 BMatP= 9.60D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.315D-01-0.168D+00 0.774D+00-0.163D+01 0.199D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.315D-01-0.168D+00 0.773D+00-0.163D+01 0.199D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.37D-03 DE=-7.04D-05 OVMax= 1.56D-03 Cycle 6 Pass 1 IDiag 3: E= 0.318508444467511E-01 Delta-E= -0.000007386681 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.318508444467511E-01 IErMin= 6 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 8.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.599D-01-0.280D+00 0.598D+00-0.850D+00 0.148D+01 Coeff: -0.112D-01 0.599D-01-0.280D+00 0.598D+00-0.850D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=2.47D-04 DE=-7.39D-06 OVMax= 2.58D-04 Cycle 7 Pass 1 IDiag 3: E= 0.318506206759821E-01 Delta-E= -0.000000223771 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.318506206759821E-01 IErMin= 7 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 3.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.132D-01 0.643D-01-0.138D+00 0.204D+00-0.528D+00 Coeff-Com: 0.141D+01 Coeff: 0.242D-02-0.132D-01 0.643D-01-0.138D+00 0.204D+00-0.528D+00 Coeff: 0.141D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=4.30D-05 DE=-2.24D-07 OVMax= 3.98D-05 Cycle 8 Pass 1 IDiag 3: E= 0.318506124588112E-01 Delta-E= -0.000000008217 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.318506124588112E-01 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.190D-02-0.104D-01 0.224D-01-0.357D-01 0.146D+00 Coeff-Com: -0.586D+00 0.146D+01 Coeff: -0.330D-03 0.190D-02-0.104D-01 0.224D-01-0.357D-01 0.146D+00 Coeff: -0.586D+00 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.52D-07 MaxDP=7.93D-06 DE=-8.22D-09 OVMax= 5.67D-06 Cycle 9 Pass 1 IDiag 3: E= 0.318506119309063E-01 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.318506119309063E-01 IErMin= 9 ErrMin= 5.40D-07 ErrMax= 5.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04-0.288D-03 0.229D-02-0.496D-02 0.883D-02-0.631D-01 Coeff-Com: 0.318D+00-0.112D+01 0.186D+01 Coeff: 0.371D-04-0.288D-03 0.229D-02-0.496D-02 0.883D-02-0.631D-01 Coeff: 0.318D+00-0.112D+01 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=4.83D-06 DE=-5.28D-10 OVMax= 4.05D-06 Cycle 10 Pass 1 IDiag 3: E= 0.318506118148036E-01 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.318506118148036E-01 IErMin=10 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04 0.131D-03-0.120D-02 0.261D-02-0.472D-02 0.367D-01 Coeff-Com: -0.189D+00 0.696D+00-0.145D+01 0.191D+01 Coeff: -0.139D-04 0.131D-03-0.120D-02 0.261D-02-0.472D-02 0.367D-01 Coeff: -0.189D+00 0.696D+00-0.145D+01 0.191D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.20D-06 DE=-1.16D-10 OVMax= 1.84D-06 Cycle 11 Pass 1 IDiag 3: E= 0.318506118002517E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.318506118002517E-01 IErMin=11 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-14 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-05-0.669D-04 0.599D-03-0.129D-02 0.230D-02-0.178D-01 Coeff-Com: 0.919D-01-0.342D+00 0.744D+00-0.114D+01 0.166D+01 Coeff: 0.741D-05-0.669D-04 0.599D-03-0.129D-02 0.230D-02-0.178D-01 Coeff: 0.919D-01-0.342D+00 0.744D+00-0.114D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=4.69D-07 DE=-1.46D-11 OVMax= 4.06D-07 Cycle 12 Pass 1 IDiag 3: E= 0.318506117997117E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.13D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.318506117997117E-01 IErMin=12 ErrMin= 9.13D-09 ErrMax= 9.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 6.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-05 0.201D-04-0.207D-03 0.450D-03-0.819D-03 0.683D-02 Coeff-Com: -0.356D-01 0.133D+00-0.293D+00 0.463D+00-0.797D+00 0.152D+01 Coeff: -0.173D-05 0.201D-04-0.207D-03 0.450D-03-0.819D-03 0.683D-02 Coeff: -0.356D-01 0.133D+00-0.293D+00 0.463D+00-0.797D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=6.03D-08 DE=-5.40D-13 OVMax= 5.85D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.318506117997E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0006 KE=-5.056836359316D+01 PE=-2.083485984332D+02 EE= 1.189858000046D+02 Leave Link 502 at Sun Oct 4 18:58:03 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.5 (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 -- -1.05684 -0.98456 -0.92224 -0.82370 -0.72272 Alpha occ. eigenvalues -- -0.68998 -0.60128 -0.57244 -0.56055 -0.51146 Alpha occ. eigenvalues -- -0.50029 -0.48457 -0.44197 -0.43496 -0.43061 Alpha occ. eigenvalues -- -0.36942 -0.36507 Alpha virt. eigenvalues -- 0.04791 0.05017 0.14780 0.15810 0.16302 Alpha virt. eigenvalues -- 0.20322 0.20552 0.21081 0.21551 0.22189 Alpha virt. eigenvalues -- 0.22487 0.23008 0.23163 0.24185 0.24251 Alpha virt. eigenvalues -- 0.24692 0.25146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366853 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837978 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852970 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082651 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873557 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.273316 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 0.860193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853895 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848691 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855693 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053823 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 0.867494 0.000000 0.000000 0.000000 14 C 0.000000 4.398278 0.000000 0.000000 15 H 0.000000 0.000000 0.846965 0.000000 16 H 0.000000 0.000000 0.000000 0.847069 Mulliken charges: 1 1 C -0.366853 2 H 0.162022 3 H 0.147030 4 C -0.082651 5 H 0.126443 6 C -0.273316 7 H 0.139807 8 H 0.146105 9 C -0.280573 10 H 0.151309 11 H 0.144307 12 C -0.053823 13 H 0.132506 14 C -0.398278 15 H 0.153035 16 H 0.152931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057800 4 C 0.043791 6 C 0.012596 9 C 0.015043 12 C 0.078683 14 C -0.092312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3296 Y= -0.8460 Z= 0.0441 Tot= 0.9090 N-N= 1.399630126336D+02 E-N=-2.083485983514D+02 KE=-5.056836359316D+01 Leave Link 601 at Sun Oct 4 18:58:08 2020, MaxMem= 8126464000 cpu: 15.4 elap: 2.2 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:18 2020, MaxMem= 8126464000 cpu: 11.9 elap: 0.7 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Oct 4 18:58:28 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (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 Sun Oct 4 18:58:34 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.29681808D-01-3.32837428D-01 1.73612272D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205571 0.000082195 -0.001096477 2 1 0.000276042 0.000007282 0.000580717 3 1 -0.000022959 0.000087191 -0.000015199 4 6 0.000195125 -0.000531678 -0.000085867 5 1 0.000120409 0.000076502 0.000128109 6 6 0.000279346 0.002232357 0.000754668 7 1 0.000025135 -0.000687661 0.000370301 8 1 -0.000730672 0.000828073 -0.000727985 9 6 -0.000488928 -0.002370592 -0.000885753 10 1 0.000765300 -0.000476353 -0.000273397 11 1 -0.001195563 0.000135383 0.000118798 12 6 0.000813708 0.001201878 0.000468387 13 1 0.000131994 -0.000650575 0.000283884 14 6 0.000030046 0.000128515 0.000434288 15 1 -0.000036378 -0.000044304 -0.000075447 16 1 0.000042964 -0.000018214 0.000020973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370592 RMS 0.000678333 Leave Link 716 at Sun Oct 4 18:58:36 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (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 0.002175511 RMS 0.000539238 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 = .53924D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00298 0.00756 0.00757 0.01723 0.01726 Eigenvalues --- 0.02993 0.02993 0.02999 0.02999 0.03725 Eigenvalues --- 0.04044 0.05328 0.05385 0.09428 0.09962 Eigenvalues --- 0.12881 0.13225 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21882 0.21966 Eigenvalues --- 0.22000 0.22000 0.28929 0.32299 0.32307 Eigenvalues --- 0.32338 0.32413 0.32428 0.32665 0.34328 Eigenvalues --- 0.34501 0.35987 0.36005 0.36031 0.36085 Eigenvalues --- 0.59125 0.59225 RFO step: Lambda=-2.31711338D-04 EMin= 2.97521907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03026725 RMS(Int)= 0.00017690 Iteration 2 RMS(Cart)= 0.00036262 RMS(Int)= 0.00004014 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004014 ITry= 1 IFail=0 DXMaxC= 9.70D-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 2.04101 0.00058 0.00000 0.00160 0.00160 2.04261 R2 2.04074 -0.00004 0.00000 -0.00010 -0.00010 2.04064 R3 2.51559 -0.00042 0.00000 -0.00070 -0.00070 2.51488 R4 2.06779 -0.00015 0.00000 -0.00043 -0.00043 2.06736 R5 2.83600 -0.00001 0.00000 -0.00004 -0.00004 2.83596 R6 2.10067 -0.00056 0.00000 -0.00174 -0.00174 2.09894 R7 2.10230 0.00059 0.00000 0.00181 0.00181 2.10412 R8 2.90151 0.00075 0.00000 0.00258 0.00258 2.90408 R9 2.09645 0.00076 0.00000 0.00232 0.00232 2.09877 R10 2.10094 -0.00083 0.00000 -0.00256 -0.00256 2.09838 R11 2.83586 0.00089 0.00000 0.00275 0.00275 2.83861 R12 2.06492 -0.00041 0.00000 -0.00120 -0.00120 2.06373 R13 2.51639 0.00018 0.00000 0.00031 0.00031 2.51670 R14 2.03949 0.00003 0.00000 0.00010 0.00010 2.03959 R15 2.04033 0.00002 0.00000 0.00004 0.00004 2.04037 A1 1.96947 0.00011 0.00000 0.00067 0.00066 1.97013 A2 2.16626 -0.00006 0.00000 -0.00040 -0.00041 2.16586 A3 2.14745 -0.00004 0.00000 -0.00026 -0.00027 2.14718 A4 2.10508 -0.00008 0.00000 -0.00017 -0.00017 2.10491 A5 2.20368 0.00038 0.00000 0.00175 0.00174 2.20542 A6 1.97432 -0.00030 0.00000 -0.00152 -0.00152 1.97280 A7 1.90370 -0.00017 0.00000 -0.00965 -0.00972 1.89398 A8 1.88614 -0.00012 0.00000 0.00584 0.00576 1.89190 A9 2.02481 -0.00026 0.00000 -0.00105 -0.00115 2.02366 A10 1.83934 -0.00019 0.00000 -0.00168 -0.00162 1.83773 A11 1.90120 -0.00038 0.00000 -0.00898 -0.00903 1.89217 A12 1.89971 0.00114 0.00000 0.01568 0.01565 1.91536 A13 1.90355 0.00004 0.00000 0.00885 0.00873 1.91227 A14 1.92074 -0.00149 0.00000 -0.01591 -0.01587 1.90487 A15 1.96383 0.00218 0.00000 0.01065 0.01054 1.97438 A16 1.83705 0.00038 0.00000 -0.00063 -0.00056 1.83649 A17 1.93385 -0.00053 0.00000 0.00615 0.00598 1.93983 A18 1.90063 -0.00072 0.00000 -0.01018 -0.01015 1.89048 A19 2.00219 0.00055 0.00000 0.00347 0.00347 2.00566 A20 2.15679 0.00002 0.00000 0.00008 0.00008 2.15687 A21 2.12411 -0.00057 0.00000 -0.00353 -0.00353 2.12058 A22 2.16510 -0.00010 0.00000 -0.00065 -0.00065 2.16445 A23 2.14905 0.00009 0.00000 0.00059 0.00059 2.14964 A24 1.96904 0.00001 0.00000 0.00006 0.00006 1.96910 D1 3.14145 0.00019 0.00000 0.00512 0.00512 -3.13661 D2 -0.01674 0.00027 0.00000 0.01015 0.01015 -0.00658 D3 0.00272 -0.00008 0.00000 -0.00367 -0.00367 -0.00095 D4 3.12771 0.00001 0.00000 0.00136 0.00136 3.12908 D5 2.41405 -0.00024 0.00000 -0.01328 -0.01326 2.40079 D6 -1.87796 -0.00062 0.00000 -0.01713 -0.01714 -1.89510 D7 0.26004 0.00060 0.00000 0.00732 0.00731 0.26735 D8 -0.74308 -0.00015 0.00000 -0.00856 -0.00854 -0.75162 D9 1.24810 -0.00053 0.00000 -0.01241 -0.01242 1.23568 D10 -2.89709 0.00069 0.00000 0.01204 0.01203 -2.88506 D11 0.86767 -0.00008 0.00000 -0.02038 -0.02035 0.84732 D12 2.87465 -0.00043 0.00000 -0.02491 -0.02493 2.84972 D13 -1.28554 -0.00092 0.00000 -0.04199 -0.04203 -1.32757 D14 -1.28764 0.00065 0.00000 0.00055 0.00057 -1.28708 D15 0.71934 0.00030 0.00000 -0.00398 -0.00402 0.71532 D16 2.84233 -0.00019 0.00000 -0.02105 -0.02112 2.82121 D17 2.99850 0.00047 0.00000 -0.00104 -0.00096 2.99754 D18 -1.27770 0.00012 0.00000 -0.00557 -0.00554 -1.28325 D19 0.84529 -0.00037 0.00000 -0.02264 -0.02264 0.82265 D20 -0.62334 0.00083 0.00000 0.02809 0.02812 -0.59521 D21 2.53249 0.00081 0.00000 0.02684 0.02687 2.55936 D22 -2.75955 -0.00038 0.00000 0.00453 0.00450 -2.75505 D23 0.39627 -0.00040 0.00000 0.00328 0.00324 0.39952 D24 1.51105 -0.00012 0.00000 0.00778 0.00778 1.51883 D25 -1.61631 -0.00014 0.00000 0.00653 0.00653 -1.60978 D26 -0.01723 -0.00004 0.00000 -0.00122 -0.00122 -0.01845 D27 3.12426 -0.00001 0.00000 -0.00004 -0.00004 3.12422 D28 3.13956 -0.00007 0.00000 -0.00261 -0.00261 3.13695 D29 -0.00214 -0.00004 0.00000 -0.00143 -0.00143 -0.00357 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.096967 0.001800 NO RMS Displacement 0.030272 0.001200 NO Predicted change in Energy=-1.174126D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:36 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964800 -1.083789 0.250545 2 1 0 -1.274161 -1.442848 1.000510 3 1 0 -2.777773 -1.770042 0.065527 4 6 0 -1.841296 0.081343 -0.380557 5 1 0 -2.577829 0.390699 -1.127990 6 6 0 -0.754690 1.095278 -0.172222 7 1 0 -0.433938 1.477527 -1.164532 8 1 0 -1.190501 1.974291 0.354255 9 6 0 0.489365 0.602051 0.583246 10 1 0 0.834079 -0.358487 0.145047 11 1 0 1.323792 1.315204 0.415407 12 6 0 0.268382 0.473955 2.063497 13 1 0 -0.407048 1.216430 2.493795 14 6 0 0.851963 -0.455739 2.817648 15 1 0 1.522020 -1.210397 2.435012 16 1 0 0.700379 -0.532051 3.883947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080904 0.000000 3 H 1.079860 1.800582 0.000000 4 C 1.330818 2.133576 2.122170 0.000000 5 H 2.109568 3.097089 2.476542 1.094001 0.000000 6 C 2.528128 2.843806 3.515600 1.500726 2.175721 7 H 3.302472 3.731216 4.189667 2.131807 2.403913 8 H 3.156287 3.478718 4.077109 2.132307 2.574780 9 C 2.995943 2.732351 4.070509 2.575273 3.518618 10 H 2.893254 2.520383 3.878696 2.761764 3.717932 11 H 4.073964 3.833869 5.144316 3.489090 4.296444 12 C 3.271156 2.680208 4.278605 3.252427 4.277083 13 H 3.570682 3.170733 4.520601 3.406962 4.302494 14 C 3.862463 2.965937 4.740943 4.215521 5.296036 15 H 4.116533 3.151263 4.941243 4.572518 5.662796 16 H 4.539736 3.611449 5.311355 5.002235 6.059507 6 7 8 9 10 6 C 0.000000 7 H 1.110710 0.000000 8 H 1.113451 1.768016 0.000000 9 C 1.536774 2.161868 2.181153 0.000000 10 H 2.176759 2.587240 3.095892 1.110622 0.000000 11 H 2.171120 2.369002 2.599962 1.110417 1.764697 12 C 2.535973 3.452620 2.702010 1.502127 2.166431 13 H 2.691315 3.667731 2.401204 2.198002 3.088264 14 C 3.731797 4.609644 4.018085 2.498590 2.674430 15 H 4.158992 4.899738 4.672212 2.789334 2.538297 16 H 4.606292 5.550876 4.723971 3.496476 3.745313 11 12 13 14 15 11 H 0.000000 12 C 2.130208 0.000000 13 H 2.706521 1.092077 0.000000 14 C 3.021526 1.331781 2.118051 0.000000 15 H 3.239870 2.132293 3.100685 1.079303 0.000000 16 H 3.978915 2.124313 2.493212 1.079720 1.798516 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= 1.93D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434084 1.396872 -0.107553 2 1 0 0.409624 1.680658 -0.303259 3 1 0 2.109089 2.239729 -0.099895 4 6 0 1.833291 0.145959 0.109075 5 1 0 2.886119 -0.076382 0.306449 6 6 0 0.961220 -1.075191 0.130646 7 1 0 1.483224 -1.891081 -0.412963 8 1 0 0.878529 -1.429429 1.183001 9 6 0 -0.442236 -0.909937 -0.473240 10 1 0 -0.364480 -0.417425 -1.465644 11 1 0 -0.870732 -1.913555 -0.678587 12 6 0 -1.388277 -0.167970 0.427246 13 1 0 -1.240334 -0.343648 1.494898 14 6 0 -2.351683 0.636147 -0.018721 15 1 0 -2.531375 0.841677 -1.062926 16 1 0 -3.038062 1.154181 0.634209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8892325 2.3419510 1.8412077 Leave Link 202 at Sun Oct 4 18:58:36 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 104.587717323 ECS= 2.822249187 EG= 0.286826001 EHC= 0.000479473 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.697271984 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6962155218 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 Sun Oct 4 18:58:37 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:37 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:37 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.004347 0.001103 0.004288 Ang= -0.71 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:37 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.327280309255400E-01 DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.327280309255400E-01 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-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=8.06D-04 MaxDP=7.18D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.319772062405264E-01 Delta-E= -0.000750824685 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.319772062405264E-01 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.702D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.693D+00 0.169D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.53D-04 MaxDP=6.36D-03 DE=-7.51D-04 OVMax= 4.64D-03 Cycle 3 Pass 1 IDiag 3: E= 0.317679608367598E-01 Delta-E= -0.000209245404 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317679608367598E-01 IErMin= 3 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.357D+00-0.946D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.356D+00-0.944D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.40D-03 DE=-2.09D-04 OVMax= 1.53D-03 Cycle 4 Pass 1 IDiag 3: E= 0.317604784706873E-01 Delta-E= -0.000007482366 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.317604784706873E-01 IErMin= 4 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D+00 0.540D+00-0.104D+01 0.170D+01 Coeff: -0.201D+00 0.540D+00-0.104D+01 0.170D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=2.73D-04 DE=-7.48D-06 OVMax= 4.66D-04 Cycle 5 Pass 1 IDiag 3: E= 0.317600615659330E-01 Delta-E= -0.000000416905 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.317600615659330E-01 IErMin= 5 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-01-0.205D+00 0.406D+00-0.766D+00 0.149D+01 Coeff: 0.762D-01-0.205D+00 0.406D+00-0.766D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=3.16D-05 DE=-4.17D-07 OVMax= 7.64D-05 Cycle 6 Pass 1 IDiag 3: E= 0.317600479727957E-01 Delta-E= -0.000000013593 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.317600479727957E-01 IErMin= 6 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.844D-01-0.168D+00 0.325D+00-0.779D+00 0.157D+01 Coeff: -0.313D-01 0.844D-01-0.168D+00 0.325D+00-0.779D+00 0.157D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.01D-05 DE=-1.36D-08 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 3: E= 0.317600470548314E-01 Delta-E= -0.000000000918 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.317600470548314E-01 IErMin= 7 ErrMin= 4.21D-07 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-12 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01-0.314D-01 0.624D-01-0.122D+00 0.301D+00-0.767D+00 Coeff-Com: 0.154D+01 Coeff: 0.116D-01-0.314D-01 0.624D-01-0.122D+00 0.301D+00-0.767D+00 Coeff: 0.154D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=2.65D-06 DE=-9.18D-10 OVMax= 3.54D-06 Cycle 8 Pass 1 IDiag 3: E= 0.317600470052071E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 5.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.317600470052071E-01 IErMin= 8 ErrMin= 5.97D-08 ErrMax= 5.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 6.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.101D-01-0.201D-01 0.392D-01-0.975D-01 0.261D+00 Coeff-Com: -0.647D+00 0.146D+01 Coeff: -0.375D-02 0.101D-01-0.201D-01 0.392D-01-0.975D-01 0.261D+00 Coeff: -0.647D+00 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=4.47D-07 DE=-4.96D-11 OVMax= 3.88D-07 Cycle 9 Pass 1 IDiag 3: E= 0.317600470028481E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.317600470028481E-01 IErMin= 9 ErrMin= 3.00D-08 ErrMax= 3.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-14 BMatP= 3.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.391D-02 0.776D-02-0.152D-01 0.381D-01-0.106D+00 Coeff-Com: 0.294D+00-0.951D+00 0.174D+01 Coeff: 0.145D-02-0.391D-02 0.776D-02-0.152D-01 0.381D-01-0.106D+00 Coeff: 0.294D+00-0.951D+00 0.174D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=2.47D-07 DE=-2.36D-12 OVMax= 2.21D-07 Cycle 10 Pass 1 IDiag 3: E= 0.317600470026207E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.317600470026207E-01 IErMin=10 ErrMin= 1.03D-08 ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-15 BMatP= 4.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.115D-02-0.229D-02 0.450D-02-0.116D-01 0.341D-01 Coeff-Com: -0.104D+00 0.421D+00-0.111D+01 0.177D+01 Coeff: -0.428D-03 0.115D-02-0.229D-02 0.450D-02-0.116D-01 0.341D-01 Coeff: -0.104D+00 0.421D+00-0.111D+01 0.177D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.13D-07 DE=-2.27D-13 OVMax= 1.05D-07 Cycle 11 Pass 1 IDiag 3: E= 0.317600470025639E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.68D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.317600470025639E-01 IErMin=11 ErrMin= 2.68D-09 ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-16 BMatP= 5.90D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.122D-03 0.245D-03-0.495D-03 0.146D-02-0.520D-02 Coeff-Com: 0.209D-01-0.116D+00 0.407D+00-0.989D+00 0.168D+01 Coeff: 0.455D-04-0.122D-03 0.245D-03-0.495D-03 0.146D-02-0.520D-02 Coeff: 0.209D-01-0.116D+00 0.407D+00-0.989D+00 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=3.00D-08 DE=-5.68D-14 OVMax= 2.90D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.317600470026E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0006 KE=-5.056543442131D+01 PE=-2.078192401102D+02 EE= 1.187202190567D+02 Leave Link 502 at Sun Oct 4 18:58:37 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:37 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.29251714D-01-3.38246158D-01 1.03757867D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073550 0.000018257 0.000066328 2 1 0.000214049 0.000176749 0.000160955 3 1 0.000083963 -0.000056489 -0.000090089 4 6 -0.000009407 -0.000143084 0.000226718 5 1 -0.000104415 0.000078234 0.000038095 6 6 0.000522177 0.000259238 0.000596977 7 1 0.000228353 0.000266775 -0.000388312 8 1 0.000238577 -0.000617254 -0.000239623 9 6 -0.000995630 -0.000425150 0.000487195 10 1 -0.000476495 0.000255171 0.000341679 11 1 0.000477655 0.000398885 -0.000068463 12 6 -0.000151213 -0.000033649 -0.000941201 13 1 -0.000028009 -0.000244598 -0.000085382 14 6 0.000022361 0.000049954 -0.000043556 15 1 -0.000018269 -0.000035511 -0.000035881 16 1 0.000069853 0.000052473 -0.000025442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995630 RMS 0.000319233 Leave Link 716 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001197398 RMS 0.000336433 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 = .33643D-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 DE= -9.06D-05 DEPred=-1.17D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 5.0454D-01 2.6171D-01 Trust test= 7.71D-01 RLast= 8.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00313 0.00718 0.00757 0.01718 0.01727 Eigenvalues --- 0.02935 0.02993 0.02995 0.03005 0.03783 Eigenvalues --- 0.04322 0.05340 0.05496 0.09511 0.09977 Eigenvalues --- 0.12680 0.13116 0.15829 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.20515 0.21982 Eigenvalues --- 0.22000 0.23569 0.29544 0.32294 0.32326 Eigenvalues --- 0.32370 0.32424 0.32616 0.34317 0.34452 Eigenvalues --- 0.35904 0.36005 0.36016 0.36083 0.36349 Eigenvalues --- 0.59137 0.59194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.82223452D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -9.06D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5788302642D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 8.45D-03 Info= 0 Equed=N FErr= 1.54D-15 BErr= 5.25D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.83133 0.16867 Iteration 1 RMS(Cart)= 0.01357469 RMS(Int)= 0.00005019 Iteration 2 RMS(Cart)= 0.00008045 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 ITry= 1 IFail=0 DXMaxC= 3.98D-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 2.04261 0.00019 -0.00027 0.00092 0.00065 2.04326 R2 2.04064 -0.00001 0.00002 -0.00006 -0.00004 2.04060 R3 2.51488 -0.00008 0.00012 -0.00032 -0.00020 2.51468 R4 2.06736 0.00007 0.00007 0.00003 0.00010 2.06747 R5 2.83596 -0.00019 0.00001 -0.00049 -0.00048 2.83548 R6 2.09894 0.00050 0.00029 0.00077 0.00106 2.10000 R7 2.10412 -0.00069 -0.00031 -0.00124 -0.00154 2.10257 R8 2.90408 -0.00108 -0.00043 -0.00232 -0.00276 2.90133 R9 2.09877 -0.00050 -0.00039 -0.00058 -0.00097 2.09780 R10 2.09838 0.00063 0.00043 0.00083 0.00126 2.09965 R11 2.83861 -0.00108 -0.00046 -0.00195 -0.00242 2.83619 R12 2.06373 -0.00018 0.00020 -0.00080 -0.00060 2.06313 R13 2.51670 -0.00007 -0.00005 -0.00001 -0.00006 2.51664 R14 2.03959 0.00003 -0.00002 0.00009 0.00007 2.03966 R15 2.04037 -0.00004 -0.00001 -0.00008 -0.00008 2.04029 A1 1.97013 0.00016 -0.00011 0.00105 0.00094 1.97107 A2 2.16586 -0.00034 0.00007 -0.00190 -0.00183 2.16403 A3 2.14718 0.00018 0.00005 0.00084 0.00088 2.14807 A4 2.10491 0.00042 0.00003 0.00153 0.00156 2.10647 A5 2.20542 -0.00082 -0.00029 -0.00256 -0.00285 2.20257 A6 1.97280 0.00040 0.00026 0.00103 0.00129 1.97409 A7 1.89398 0.00057 0.00164 0.00096 0.00262 1.89659 A8 1.89190 0.00025 -0.00097 0.00067 -0.00029 1.89161 A9 2.02366 -0.00120 0.00019 -0.00528 -0.00507 2.01858 A10 1.83773 -0.00013 0.00027 0.00053 0.00079 1.83852 A11 1.89217 0.00029 0.00152 -0.00069 0.00084 1.89301 A12 1.91536 0.00031 -0.00264 0.00430 0.00166 1.91702 A13 1.91227 -0.00003 -0.00147 0.00101 -0.00044 1.91183 A14 1.90487 0.00004 0.00268 -0.00322 -0.00055 1.90432 A15 1.97438 -0.00006 -0.00178 0.00256 0.00080 1.97517 A16 1.83649 0.00011 0.00010 0.00163 0.00171 1.83820 A17 1.93983 -0.00019 -0.00101 -0.00129 -0.00227 1.93756 A18 1.89048 0.00014 0.00171 -0.00086 0.00085 1.89133 A19 2.00566 0.00012 -0.00059 0.00154 0.00095 2.00661 A20 2.15687 -0.00020 -0.00001 -0.00075 -0.00076 2.15611 A21 2.12058 0.00008 0.00060 -0.00078 -0.00018 2.12040 A22 2.16445 -0.00003 0.00011 -0.00035 -0.00024 2.16420 A23 2.14964 0.00002 -0.00010 0.00026 0.00016 2.14980 A24 1.96910 0.00001 -0.00001 0.00009 0.00008 1.96918 D1 -3.13661 0.00007 -0.00086 0.00374 0.00288 -3.13374 D2 -0.00658 0.00006 -0.00171 0.00451 0.00280 -0.00379 D3 -0.00095 0.00012 0.00062 0.00245 0.00307 0.00211 D4 3.12908 0.00011 -0.00023 0.00322 0.00299 3.13207 D5 2.40079 -0.00009 0.00224 -0.00363 -0.00140 2.39939 D6 -1.89510 0.00018 0.00289 -0.00217 0.00072 -1.89438 D7 0.26735 -0.00007 -0.00123 0.00024 -0.00099 0.26636 D8 -0.75162 -0.00010 0.00144 -0.00290 -0.00147 -0.75308 D9 1.23568 0.00017 0.00210 -0.00144 0.00065 1.23633 D10 -2.88506 -0.00009 -0.00203 0.00097 -0.00105 -2.88611 D11 0.84732 0.00005 0.00343 0.00943 0.01285 0.86018 D12 2.84972 0.00019 0.00420 0.01015 0.01436 2.86408 D13 -1.32757 0.00036 0.00709 0.00848 0.01557 -1.31200 D14 -1.28708 -0.00008 -0.00010 0.01241 0.01231 -1.27476 D15 0.71532 0.00005 0.00068 0.01313 0.01382 0.72914 D16 2.82121 0.00022 0.00356 0.01146 0.01504 2.83625 D17 2.99754 -0.00025 0.00016 0.00989 0.01003 3.00758 D18 -1.28325 -0.00011 0.00093 0.01061 0.01154 -1.27171 D19 0.82265 0.00006 0.00382 0.00894 0.01275 0.83540 D20 -0.59521 -0.00004 -0.00474 0.01395 0.00920 -0.58602 D21 2.55936 -0.00004 -0.00453 0.01327 0.00874 2.56809 D22 -2.75505 0.00019 -0.00076 0.01168 0.01093 -2.74413 D23 0.39952 0.00018 -0.00055 0.01101 0.01047 0.40999 D24 1.51883 0.00008 -0.00131 0.01093 0.00962 1.52845 D25 -1.60978 0.00007 -0.00110 0.01026 0.00915 -1.60063 D26 -0.01845 -0.00003 0.00021 -0.00118 -0.00098 -0.01942 D27 3.12422 -0.00007 0.00001 -0.00181 -0.00180 3.12241 D28 3.13695 -0.00004 0.00044 -0.00192 -0.00148 3.13548 D29 -0.00357 -0.00007 0.00024 -0.00254 -0.00230 -0.00587 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.039783 0.001800 NO RMS Displacement 0.013569 0.001200 NO Predicted change in Energy=-1.915520D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959310 -1.075746 0.263833 2 1 0 -1.266977 -1.424334 1.017664 3 1 0 -2.769777 -1.766597 0.085171 4 6 0 -1.838530 0.083672 -0.378003 5 1 0 -2.575968 0.386671 -1.127226 6 6 0 -0.751412 1.098317 -0.177798 7 1 0 -0.427731 1.473746 -1.172387 8 1 0 -1.186277 1.980431 0.342514 9 6 0 0.487682 0.603830 0.582021 10 1 0 0.835570 -0.353956 0.141613 11 1 0 1.321880 1.320277 0.422878 12 6 0 0.258525 0.465344 2.058792 13 1 0 -0.428100 1.196911 2.489252 14 6 0 0.847997 -0.462145 2.811015 15 1 0 1.528287 -1.207295 2.427692 16 1 0 0.692088 -0.545704 3.876102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081249 0.000000 3 H 1.079839 1.801414 0.000000 4 C 1.330711 2.132755 2.122557 0.000000 5 H 2.110444 3.097377 2.478716 1.094056 0.000000 6 C 2.525985 2.838785 3.514353 1.500470 2.176433 7 H 3.302783 3.728207 4.191236 2.133941 2.408049 8 H 3.153409 3.471997 4.076017 2.131260 2.575160 9 C 2.984961 2.716995 4.059165 2.569722 3.514916 10 H 2.889165 2.516720 3.872630 2.759045 3.714441 11 H 4.066010 3.819535 5.136584 3.486947 4.297403 12 C 3.242781 2.642345 4.248217 3.237481 4.265120 13 H 3.530165 3.120931 4.477213 3.383751 4.283543 14 C 3.840002 2.935138 4.713821 4.205376 5.287133 15 H 4.106450 3.138278 4.926822 4.568806 5.658894 16 H 4.512133 3.574996 5.276954 4.989745 6.048372 6 7 8 9 10 6 C 0.000000 7 H 1.111272 0.000000 8 H 1.112635 1.768345 0.000000 9 C 1.535316 2.161639 2.180488 0.000000 10 H 2.174771 2.581283 3.094767 1.110108 0.000000 11 H 2.169935 2.372670 2.594824 1.111085 1.765974 12 C 2.534356 3.453743 2.707130 1.500848 2.163286 13 H 2.688384 3.672089 2.407742 2.197255 3.084389 14 C 3.731776 4.608975 4.024667 2.496907 2.671622 15 H 4.159501 4.896382 4.677437 2.787389 2.536573 16 H 4.606582 5.551524 4.732426 3.494879 3.742160 11 12 13 14 15 11 H 0.000000 12 C 2.130223 0.000000 13 H 2.710637 1.091759 0.000000 14 C 3.017415 1.331748 2.117645 0.000000 15 H 3.232724 2.132160 3.100233 1.079342 0.000000 16 H 3.975334 2.124338 2.492966 1.079675 1.798561 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= 1.26D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410709 1.401503 -0.109875 2 1 0 0.380171 1.669446 -0.297753 3 1 0 2.073638 2.253897 -0.108865 4 6 0 1.828346 0.156441 0.105046 5 1 0 2.884866 -0.052844 0.297200 6 6 0 0.970132 -1.074095 0.130771 7 1 0 1.495891 -1.885917 -0.416445 8 1 0 0.896143 -1.428321 1.182914 9 6 0 -0.435649 -0.916705 -0.466058 10 1 0 -0.363833 -0.433573 -1.462936 11 1 0 -0.864144 -1.923703 -0.658036 12 6 0 -1.376714 -0.165280 0.429655 13 1 0 -1.218031 -0.320256 1.498645 14 6 0 -2.348923 0.624939 -0.021917 15 1 0 -2.538495 0.811062 -1.068053 16 1 0 -3.033604 1.149386 0.627596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8876723 2.3602069 1.8511733 Leave Link 202 at Sun Oct 4 18:58:38 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= 104.717789946 ECS= 2.824208036 EG= 0.287136459 EHC= 0.000479855 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.829614295 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8285578321 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 Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.002387 -0.000749 -0.003027 Ang= 0.45 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.320055041045464E-01 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.320055041045464E-01 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 4.90D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-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=4.21D-04 MaxDP=2.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.318037393698773E-01 Delta-E= -0.000201764735 Rises=F Damp=F DIIS: error= 4.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.318037393698773E-01 IErMin= 2 ErrMin= 4.85D-04 ErrMax= 4.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-06 BMatP= 4.90D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03 Coeff-Com: -0.727D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.723D+00 0.172D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.57D-04 MaxDP=2.23D-03 DE=-2.02D-04 OVMax= 3.19D-03 Cycle 3 Pass 1 IDiag 3: E= 0.317434226001865E-01 Delta-E= -0.000060316770 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317434226001865E-01 IErMin= 3 ErrMin= 8.94D-05 ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 9.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D+00-0.100D+01 0.161D+01 Coeff: 0.386D+00-0.100D+01 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=6.25D-04 DE=-6.03D-05 OVMax= 1.14D-03 Cycle 4 Pass 1 IDiag 3: E= 0.317409068661618E-01 Delta-E= -0.000002515734 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.317409068661618E-01 IErMin= 4 ErrMin= 1.81D-05 ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D+00 0.537D+00-0.102D+01 0.169D+01 Coeff: -0.203D+00 0.537D+00-0.102D+01 0.169D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=1.71D-04 DE=-2.52D-06 OVMax= 3.62D-04 Cycle 5 Pass 1 IDiag 3: E= 0.317407531608751E-01 Delta-E= -0.000000153705 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.317407531608751E-01 IErMin= 5 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-01-0.163D+00 0.318D+00-0.636D+00 0.142D+01 Coeff: 0.615D-01-0.163D+00 0.318D+00-0.636D+00 0.142D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=2.24D-05 DE=-1.54D-07 OVMax= 5.72D-05 Cycle 6 Pass 1 IDiag 3: E= 0.317407486360821E-01 Delta-E= -0.000000004525 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.317407486360821E-01 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.610D-01-0.120D+00 0.248D+00-0.706D+00 0.154D+01 Coeff: -0.231D-01 0.610D-01-0.120D+00 0.248D+00-0.706D+00 0.154D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=5.86D-06 DE=-4.52D-09 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 3: E= 0.317407483437364E-01 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.317407483437364E-01 IErMin= 7 ErrMin= 2.95D-07 ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-02-0.244D-01 0.477D-01-0.982D-01 0.283D+00-0.754D+00 Coeff-Com: 0.154D+01 Coeff: 0.921D-02-0.244D-01 0.477D-01-0.982D-01 0.283D+00-0.754D+00 Coeff: 0.154D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=1.64D-06 DE=-2.92D-10 OVMax= 2.04D-06 Cycle 8 Pass 1 IDiag 3: E= 0.317407483291561E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.317407483291561E-01 IErMin= 8 ErrMin= 4.58D-08 ErrMax= 4.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-14 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.898D-02-0.176D-01 0.361D-01-0.104D+00 0.284D+00 Coeff-Com: -0.687D+00 0.148D+01 Coeff: -0.339D-02 0.898D-02-0.176D-01 0.361D-01-0.104D+00 0.284D+00 Coeff: -0.687D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.55D-07 DE=-1.46D-11 OVMax= 2.61D-07 Cycle 9 Pass 1 IDiag 3: E= 0.317407483285876E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.317407483285876E-01 IErMin= 9 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-15 BMatP= 7.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.417D-02 0.815D-02-0.167D-01 0.478D-01-0.131D+00 Coeff-Com: 0.326D+00-0.833D+00 0.160D+01 Coeff: 0.157D-02-0.417D-02 0.815D-02-0.167D-01 0.478D-01-0.131D+00 Coeff: 0.326D+00-0.833D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.84D-09 MaxDP=7.12D-08 DE=-5.68D-13 OVMax= 5.72D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.317407483286E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0006 KE=-5.056842238492D+01 PE=-2.080779739984D+02 EE= 1.188495792995D+02 Leave Link 502 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.30991623D-01-3.37043311D-01 1.10470038D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258915 -0.000223804 0.000080723 2 1 0.000019317 -0.000075811 0.000033033 3 1 0.000072603 0.000004779 -0.000028525 4 6 -0.000391758 -0.000068606 -0.000213636 5 1 -0.000016812 -0.000018577 0.000061953 6 6 0.000104988 0.000290082 0.000053838 7 1 0.000015323 0.000120959 -0.000153202 8 1 0.000180318 -0.000217595 -0.000090245 9 6 0.000050567 0.000046179 0.000161584 10 1 -0.000166246 0.000030366 0.000018951 11 1 0.000393266 0.000150462 0.000009145 12 6 -0.000079814 0.000099138 -0.000072153 13 1 -0.000121846 -0.000068183 0.000009502 14 6 0.000170052 -0.000057777 0.000149387 15 1 0.000003187 -0.000024761 -0.000001196 16 1 0.000025771 0.000013150 -0.000019159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393266 RMS 0.000137246 Leave Link 716 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000684203 RMS 0.000152130 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 = .15213D-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 DE= -1.93D-05 DEPred=-1.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 5.0454D-01 1.4339D-01 Trust test= 1.01D+00 RLast= 4.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00300 0.00531 0.00757 0.01720 0.01728 Eigenvalues --- 0.02908 0.02993 0.02995 0.03012 0.03820 Eigenvalues --- 0.04411 0.05381 0.05517 0.09529 0.09953 Eigenvalues --- 0.12966 0.13211 0.15791 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16109 0.20499 0.21982 Eigenvalues --- 0.22025 0.25666 0.30208 0.31905 0.32321 Eigenvalues --- 0.32421 0.32426 0.32713 0.34318 0.34480 Eigenvalues --- 0.35891 0.35998 0.36031 0.36084 0.43069 Eigenvalues --- 0.59154 0.60625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.16258927D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -1.93D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4645975343D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 3.13D-04 Info= 0 Equed=N FErr= 4.69D-15 BErr= 7.13D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.69324 -0.49002 -0.20322 Iteration 1 RMS(Cart)= 0.00895412 RMS(Int)= 0.00004232 Iteration 2 RMS(Cart)= 0.00005974 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 ITry= 1 IFail=0 DXMaxC= 3.64D-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 2.04326 0.00006 0.00078 -0.00027 0.00051 2.04377 R2 2.04060 -0.00005 -0.00005 -0.00012 -0.00017 2.04043 R3 2.51468 0.00031 -0.00028 0.00071 0.00043 2.51511 R4 2.06747 -0.00004 -0.00002 -0.00008 -0.00009 2.06737 R5 2.83548 0.00068 -0.00034 0.00234 0.00200 2.83747 R6 2.10000 0.00018 0.00038 0.00052 0.00090 2.10090 R7 2.10257 -0.00029 -0.00070 -0.00071 -0.00141 2.10116 R8 2.90133 0.00029 -0.00139 0.00148 0.00009 2.90142 R9 2.09780 -0.00009 -0.00020 -0.00033 -0.00053 2.09727 R10 2.09965 0.00039 0.00036 0.00124 0.00160 2.10125 R11 2.83619 0.00007 -0.00112 0.00054 -0.00057 2.83562 R12 2.06313 0.00003 -0.00066 0.00047 -0.00019 2.06293 R13 2.51664 0.00021 0.00002 0.00034 0.00036 2.51700 R14 2.03966 0.00002 0.00007 0.00002 0.00009 2.03975 R15 2.04029 -0.00002 -0.00005 -0.00005 -0.00010 2.04019 A1 1.97107 -0.00004 0.00079 -0.00065 0.00013 1.97120 A2 2.16403 0.00007 -0.00135 0.00110 -0.00025 2.16378 A3 2.14807 -0.00003 0.00056 -0.00043 0.00013 2.14820 A4 2.10647 -0.00019 0.00105 -0.00139 -0.00034 2.10613 A5 2.20257 0.00031 -0.00162 0.00204 0.00042 2.20299 A6 1.97409 -0.00012 0.00059 -0.00066 -0.00007 1.97402 A7 1.89659 -0.00015 -0.00016 0.00066 0.00048 1.89707 A8 1.89161 -0.00009 0.00097 -0.00128 -0.00032 1.89129 A9 2.01858 0.00047 -0.00375 0.00419 0.00042 2.01900 A10 1.83852 0.00004 0.00022 -0.00071 -0.00048 1.83804 A11 1.89301 -0.00006 -0.00125 0.00147 0.00020 1.89321 A12 1.91702 -0.00024 0.00433 -0.00470 -0.00037 1.91665 A13 1.91183 -0.00009 0.00147 -0.00197 -0.00052 1.91131 A14 1.90432 0.00006 -0.00360 0.00355 -0.00005 1.90427 A15 1.97517 0.00011 0.00270 -0.00134 0.00134 1.97652 A16 1.83820 0.00002 0.00107 -0.00032 0.00076 1.83896 A17 1.93756 -0.00002 -0.00036 -0.00068 -0.00107 1.93649 A18 1.89133 -0.00009 -0.00148 0.00098 -0.00049 1.89083 A19 2.00661 0.00004 0.00136 -0.00059 0.00077 2.00739 A20 2.15611 -0.00004 -0.00051 0.00005 -0.00046 2.15564 A21 2.12040 -0.00000 -0.00085 0.00053 -0.00032 2.12008 A22 2.16420 0.00001 -0.00030 0.00022 -0.00008 2.16413 A23 2.14980 0.00000 0.00023 -0.00013 0.00010 2.14990 A24 1.96918 -0.00001 0.00007 -0.00009 -0.00002 1.96916 D1 -3.13374 -0.00002 0.00303 -0.00214 0.00090 -3.13284 D2 -0.00379 -0.00002 0.00400 -0.00314 0.00086 -0.00292 D3 0.00211 0.00005 0.00138 0.00144 0.00282 0.00494 D4 3.13207 0.00005 0.00235 0.00044 0.00279 3.13485 D5 2.39939 0.00006 -0.00366 0.00182 -0.00184 2.39755 D6 -1.89438 -0.00002 -0.00298 0.00066 -0.00232 -1.89670 D7 0.26636 -0.00007 0.00080 -0.00357 -0.00277 0.26359 D8 -0.75308 0.00005 -0.00275 0.00087 -0.00187 -0.75496 D9 1.23633 -0.00002 -0.00207 -0.00028 -0.00235 1.23398 D10 -2.88611 -0.00008 0.00171 -0.00451 -0.00280 -2.88892 D11 0.86018 0.00000 0.00478 -0.00178 0.00301 0.86319 D12 2.86408 0.00001 0.00489 -0.00128 0.00361 2.86769 D13 -1.31200 0.00002 0.00226 0.00158 0.00383 -1.30816 D14 -1.27476 -0.00008 0.00865 -0.00672 0.00194 -1.27282 D15 0.72914 -0.00006 0.00876 -0.00622 0.00254 0.73168 D16 2.83625 -0.00006 0.00613 -0.00336 0.00276 2.83901 D17 3.00758 0.00003 0.00676 -0.00418 0.00259 3.01017 D18 -1.27171 0.00004 0.00687 -0.00368 0.00319 -1.26852 D19 0.83540 0.00005 0.00424 -0.00082 0.00341 0.83882 D20 -0.58602 0.00003 0.01209 0.00308 0.01517 -0.57085 D21 2.56809 0.00004 0.01152 0.00417 0.01569 2.58379 D22 -2.74413 0.00008 0.00849 0.00719 0.01568 -2.72845 D23 0.40999 0.00009 0.00791 0.00829 0.01620 0.42618 D24 1.52845 0.00012 0.00825 0.00739 0.01563 1.54408 D25 -1.60063 0.00013 0.00767 0.00848 0.01616 -1.58447 D26 -0.01942 -0.00002 -0.00093 -0.00030 -0.00123 -0.02066 D27 3.12241 -0.00003 -0.00126 -0.00058 -0.00184 3.12058 D28 3.13548 -0.00000 -0.00155 0.00087 -0.00068 3.13479 D29 -0.00587 -0.00001 -0.00189 0.00059 -0.00129 -0.00716 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.036450 0.001800 NO RMS Displacement 0.008952 0.001200 NO Predicted change in Energy=-5.805948D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:38 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965477 -1.073884 0.261792 2 1 0 -1.274311 -1.424707 1.016042 3 1 0 -2.776737 -1.763135 0.081114 4 6 0 -1.840948 0.085723 -0.379460 5 1 0 -2.577645 0.391272 -1.128305 6 6 0 -0.749986 1.097758 -0.179043 7 1 0 -0.423658 1.471670 -1.173873 8 1 0 -1.182634 1.981222 0.339222 9 6 0 0.486552 0.600926 0.583504 10 1 0 0.833563 -0.356843 0.143068 11 1 0 1.322630 1.317121 0.427201 12 6 0 0.255202 0.460188 2.059412 13 1 0 -0.442658 1.181910 2.488161 14 6 0 0.856290 -0.458451 2.813634 15 1 0 1.547576 -1.194412 2.432100 16 1 0 0.700188 -0.542936 3.878567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081518 0.000000 3 H 1.079747 1.801641 0.000000 4 C 1.330939 2.133050 2.122759 0.000000 5 H 2.110403 3.097528 2.478669 1.094007 0.000000 6 C 2.527406 2.840066 3.515695 1.501526 2.177282 7 H 3.304268 3.729388 4.192367 2.135569 2.410187 8 H 3.154760 3.473736 4.077744 2.131385 2.574420 9 C 2.986793 2.718623 4.060817 2.570990 3.516184 10 H 2.891863 2.519037 3.875018 2.760781 3.716505 11 H 4.068896 3.822101 5.139316 3.489308 4.299877 12 C 3.242874 2.642131 4.248468 3.237617 4.265128 13 H 3.516291 3.106965 4.462633 3.373439 4.273418 14 C 3.853962 2.950330 4.729456 4.215100 5.296492 15 H 4.131138 3.165643 4.954822 4.585379 5.675237 16 H 4.524238 3.587508 5.291364 4.998337 6.056872 6 7 8 9 10 6 C 0.000000 7 H 1.111749 0.000000 8 H 1.111887 1.767808 0.000000 9 C 1.535365 2.162186 2.179696 0.000000 10 H 2.174223 2.580387 3.093554 1.109829 0.000000 11 H 2.170573 2.374204 2.593283 1.111932 1.766939 12 C 2.535267 3.455152 2.709238 1.500545 2.162040 13 H 2.686170 3.673529 2.409232 2.197429 3.081552 14 C 3.736045 4.611274 4.028887 2.496491 2.672596 15 H 4.165441 4.898652 4.681755 2.786811 2.539882 16 H 4.610757 5.554171 4.737442 3.494496 3.742509 11 12 13 14 15 11 H 0.000000 12 C 2.130223 0.000000 13 H 2.716998 1.091658 0.000000 14 C 3.010846 1.331937 2.117543 0.000000 15 H 3.221493 2.132329 3.100174 1.079389 0.000000 16 H 3.969783 2.124522 2.492874 1.079624 1.798542 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= 4.40D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417249 1.400084 -0.111857 2 1 0 0.387167 1.670890 -0.299676 3 1 0 2.082968 2.250184 -0.113702 4 6 0 1.831098 0.153719 0.104251 5 1 0 2.886922 -0.058225 0.297038 6 6 0 0.969057 -1.075413 0.130670 7 1 0 1.491884 -1.889176 -0.417444 8 1 0 0.895960 -1.429461 1.182145 9 6 0 -0.437582 -0.914440 -0.463302 10 1 0 -0.365829 -0.433795 -1.461076 11 1 0 -0.870521 -1.921153 -0.651677 12 6 0 -1.374954 -0.157234 0.430907 13 1 0 -1.206606 -0.297061 1.500404 14 6 0 -2.356096 0.621017 -0.022682 15 1 0 -2.555188 0.792753 -1.069559 16 1 0 -3.039391 1.148649 0.625623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9038271 2.3512807 1.8469775 Leave Link 202 at Sun Oct 4 18:58:38 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= 104.681466144 ECS= 2.823187692 EG= 0.287041127 EHC= 0.000479424 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.792174387 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7911179241 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 Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001134 -0.000350 0.000469 Ang= 0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.319028664315226E-01 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.319028664315226E-01 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-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=3.40D-04 MaxDP=3.41D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317784203041640E-01 Delta-E= -0.000124446127 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317784203041640E-01 IErMin= 2 ErrMin= 5.53D-04 ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.877D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.872D+00 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=3.28D-03 DE=-1.24D-04 OVMax= 2.85D-03 Cycle 3 Pass 1 IDiag 3: E= 0.317327696669452E-01 Delta-E= -0.000045650637 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317327696669452E-01 IErMin= 3 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 6.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D+00-0.114D+01 0.165D+01 Coeff: 0.494D+00-0.114D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=4.81D-04 DE=-4.57D-05 OVMax= 6.84D-04 Cycle 4 Pass 1 IDiag 3: E= 0.317314862958256E-01 Delta-E= -0.000001283371 Rises=F Damp=F DIIS: error= 8.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.317314862958256E-01 IErMin= 4 ErrMin= 8.89D-06 ErrMax= 8.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D+00 0.499D+00-0.790D+00 0.151D+01 Coeff: -0.215D+00 0.499D+00-0.790D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.84D-06 MaxDP=6.34D-05 DE=-1.28D-06 OVMax= 1.55D-04 Cycle 5 Pass 1 IDiag 3: E= 0.317314511986240E-01 Delta-E= -0.000000035097 Rises=F Damp=F DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.317314511986240E-01 IErMin= 5 ErrMin= 3.19D-06 ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 4.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-01-0.217D+00 0.350D+00-0.849D+00 0.162D+01 Coeff: 0.934D-01-0.217D+00 0.350D+00-0.849D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.94D-06 MaxDP=2.17D-05 DE=-3.51D-08 OVMax= 5.29D-05 Cycle 6 Pass 1 IDiag 3: E= 0.317314480415973E-01 Delta-E= -0.000000003157 Rises=F Damp=F DIIS: error= 8.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.317314480415973E-01 IErMin= 6 ErrMin= 8.74D-07 ErrMax= 8.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 3.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-01 0.766D-01-0.124D+00 0.313D+00-0.749D+00 0.152D+01 Coeff: -0.329D-01 0.766D-01-0.124D+00 0.313D+00-0.749D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=5.33D-06 DE=-3.16D-09 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 3: E= 0.317314478875517E-01 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.317314478875517E-01 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-13 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.240D-01 0.390D-01-0.982D-01 0.244D+00-0.628D+00 Coeff-Com: 0.146D+01 Coeff: 0.103D-01-0.240D-01 0.390D-01-0.982D-01 0.244D+00-0.628D+00 Coeff: 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=9.76D-07 DE=-1.54D-10 OVMax= 1.04D-06 Cycle 8 Pass 1 IDiag 3: E= 0.317314478816968E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.317314478816968E-01 IErMin= 8 ErrMin= 2.95D-08 ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-14 BMatP= 9.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-02 0.806D-02-0.131D-01 0.332D-01-0.825D-01 0.217D+00 Coeff-Com: -0.604D+00 0.144D+01 Coeff: -0.346D-02 0.806D-02-0.131D-01 0.332D-01-0.825D-01 0.217D+00 Coeff: -0.604D+00 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.40D-07 DE=-5.85D-12 OVMax= 2.12D-07 Cycle 9 Pass 1 IDiag 3: E= 0.317314478814694E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.317314478814694E-01 IErMin= 9 ErrMin= 1.48D-08 ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-15 BMatP= 4.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.504D-02 0.820D-02-0.207D-01 0.514D-01-0.135D+00 Coeff-Com: 0.392D+00-0.121D+01 0.192D+01 Coeff: 0.216D-02-0.504D-02 0.820D-02-0.207D-01 0.514D-01-0.135D+00 Coeff: 0.392D+00-0.121D+01 0.192D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.67D-07 DE=-2.27D-13 OVMax= 1.32D-07 Cycle 10 Pass 1 IDiag 3: E= 0.317314478813557E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.69D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.317314478813557E-01 IErMin=10 ErrMin= 4.69D-09 ErrMax= 4.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-16 BMatP= 8.27D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.114D-02-0.186D-02 0.473D-02-0.118D-01 0.316D-01 Coeff-Com: -0.973D-01 0.368D+00-0.923D+00 0.163D+01 Coeff: -0.491D-03 0.114D-02-0.186D-02 0.473D-02-0.118D-01 0.316D-01 Coeff: -0.973D-01 0.368D+00-0.923D+00 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=6.23D-08 DE=-1.14D-13 OVMax= 4.79D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.317314478814E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0006 KE=-5.056794547935D+01 PE=-2.080045825851D+02 EE= 1.188131415883D+02 Leave Link 502 at Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.31401899D-01-3.37160161D-01 1.05409625D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066813 0.000076565 -0.000038406 2 1 -0.000067239 -0.000026021 -0.000068747 3 1 0.000005129 0.000041390 0.000030374 4 6 0.000071383 0.000061837 -0.000019101 5 1 0.000046832 0.000007662 0.000040149 6 6 -0.000178520 -0.000217021 -0.000140658 7 1 -0.000092135 -0.000082995 0.000056464 8 1 0.000020160 0.000046719 0.000064280 9 6 0.000160189 0.000259582 -0.000071488 10 1 -0.000051445 -0.000065213 -0.000092200 11 1 0.000089009 -0.000112677 0.000013904 12 6 -0.000018069 -0.000034846 0.000208945 13 1 -0.000148704 -0.000019865 0.000009165 14 6 0.000125576 0.000067596 0.000017410 15 1 -0.000009596 0.000005197 0.000010048 16 1 -0.000019383 -0.000007911 -0.000020139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259582 RMS 0.000089610 Leave Link 716 at Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000283345 RMS 0.000075806 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 = .75806D-04 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= -9.30D-06 DEPred=-5.81D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.0454D-01 1.2178D-01 Trust test= 1.60D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00125 0.00345 0.00758 0.01723 0.01729 Eigenvalues --- 0.02988 0.02995 0.03003 0.03135 0.03835 Eigenvalues --- 0.04346 0.05426 0.05516 0.09549 0.09969 Eigenvalues --- 0.12990 0.13349 0.15911 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16162 0.21760 0.21999 Eigenvalues --- 0.22117 0.25568 0.30357 0.32059 0.32373 Eigenvalues --- 0.32414 0.32629 0.34280 0.34466 0.35872 Eigenvalues --- 0.35979 0.36028 0.36082 0.41883 0.45871 Eigenvalues --- 0.59157 0.65093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.26504910D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -9.30D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1551657223D-01 NUsed= 4 OKEnD=F EnDIS=F InvSVX: RCond= 1.31D-05 Info= 0 Equed=N FErr= 5.66D-13 BErr= 4.11D-17 Old DIIS coefficients: 3.86608 -2.64219 -0.13456 -0.08933 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.83115 -0.10148 -0.06737 Iteration 1 RMS(Cart)= 0.02670394 RMS(Int)= 0.00040288 Iteration 2 RMS(Cart)= 0.00056467 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000231 ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04377 -0.00008 0.00123 -0.00047 0.00076 2.04453 R2 2.04043 -0.00004 -0.00036 -0.00011 -0.00047 2.03996 R3 2.51511 -0.00012 0.00078 -0.00081 -0.00003 2.51508 R4 2.06737 -0.00006 -0.00019 -0.00024 -0.00043 2.06694 R5 2.83747 -0.00019 0.00391 -0.00279 0.00112 2.83859 R6 2.10090 -0.00011 0.00187 -0.00080 0.00107 2.10197 R7 2.10116 0.00006 -0.00296 0.00062 -0.00234 2.09882 R8 2.90142 0.00011 -0.00011 -0.00054 -0.00065 2.90077 R9 2.09727 0.00008 -0.00106 0.00041 -0.00064 2.09663 R10 2.10125 -0.00001 0.00324 -0.00057 0.00268 2.10392 R11 2.83562 0.00023 -0.00137 0.00076 -0.00061 2.83501 R12 2.06293 0.00009 -0.00056 0.00033 -0.00023 2.06270 R13 2.51700 0.00000 0.00072 -0.00025 0.00047 2.51747 R14 2.03975 -0.00001 0.00020 -0.00010 0.00010 2.03985 R15 2.04019 -0.00002 -0.00021 -0.00007 -0.00027 2.03992 A1 1.97120 -0.00003 0.00047 -0.00004 0.00042 1.97162 A2 2.16378 0.00007 -0.00084 0.00021 -0.00064 2.16314 A3 2.14820 -0.00004 0.00039 -0.00017 0.00022 2.14842 A4 2.10613 -0.00003 -0.00044 0.00073 0.00030 2.10643 A5 2.20299 0.00012 0.00047 -0.00049 -0.00003 2.20296 A6 1.97402 -0.00008 -0.00003 -0.00025 -0.00028 1.97374 A7 1.89707 -0.00017 0.00074 -0.00122 -0.00049 1.89658 A8 1.89129 -0.00004 -0.00030 0.00021 -0.00009 1.89120 A9 2.01900 0.00028 -0.00010 0.00002 -0.00009 2.01891 A10 1.83804 0.00005 -0.00093 0.00079 -0.00013 1.83791 A11 1.89321 0.00000 -0.00006 0.00076 0.00069 1.89390 A12 1.91665 -0.00015 0.00059 -0.00048 0.00010 1.91675 A13 1.91131 -0.00003 -0.00052 -0.00048 -0.00101 1.91030 A14 1.90427 0.00008 -0.00126 0.00077 -0.00048 1.90379 A15 1.97652 -0.00007 0.00353 -0.00092 0.00261 1.97913 A16 1.83896 -0.00003 0.00177 -0.00037 0.00141 1.84037 A17 1.93649 0.00007 -0.00212 0.00045 -0.00168 1.93481 A18 1.89083 -0.00001 -0.00153 0.00062 -0.00091 1.88992 A19 2.00739 0.00000 0.00194 0.00002 0.00196 2.00935 A20 2.15564 -0.00001 -0.00105 -0.00015 -0.00120 2.15444 A21 2.12008 0.00001 -0.00091 0.00015 -0.00075 2.11932 A22 2.16413 0.00001 -0.00024 0.00009 -0.00015 2.16398 A23 2.14990 -0.00001 0.00027 -0.00015 0.00012 2.15002 A24 1.96916 0.00000 -0.00003 0.00006 0.00003 1.96919 D1 -3.13284 -0.00002 0.00262 -0.00001 0.00261 -3.13023 D2 -0.00292 -0.00002 0.00288 -0.00097 0.00191 -0.00101 D3 0.00494 -0.00003 0.00591 -0.00217 0.00374 0.00868 D4 3.13485 -0.00004 0.00617 -0.00313 0.00304 3.13789 D5 2.39755 0.00003 -0.00481 -0.00273 -0.00753 2.39002 D6 -1.89670 -0.00002 -0.00567 -0.00232 -0.00799 -1.90469 D7 0.26359 -0.00004 -0.00521 -0.00278 -0.00799 0.25560 D8 -0.75496 0.00002 -0.00457 -0.00361 -0.00818 -0.76314 D9 1.23398 -0.00003 -0.00544 -0.00320 -0.00864 1.22534 D10 -2.88892 -0.00005 -0.00498 -0.00366 -0.00864 -2.89756 D11 0.86319 -0.00001 0.00683 0.00209 0.00892 0.87211 D12 2.86769 -0.00002 0.00797 0.00181 0.00978 2.87747 D13 -1.30816 -0.00003 0.00747 0.00253 0.01000 -1.29817 D14 -1.27282 0.00000 0.00600 0.00309 0.00909 -1.26374 D15 0.73168 -0.00001 0.00714 0.00281 0.00995 0.74163 D16 2.83901 -0.00001 0.00664 0.00353 0.01017 2.84917 D17 3.01017 0.00003 0.00682 0.00199 0.00881 3.01898 D18 -1.26852 0.00001 0.00796 0.00171 0.00967 -1.25884 D19 0.83882 0.00001 0.00746 0.00244 0.00989 0.84871 D20 -0.57085 0.00005 0.03379 0.01547 0.04926 -0.52158 D21 2.58379 0.00005 0.03467 0.01418 0.04886 2.63265 D22 -2.72845 0.00009 0.03350 0.01644 0.04995 -2.67850 D23 0.42618 0.00009 0.03439 0.01516 0.04954 0.47573 D24 1.54408 0.00010 0.03342 0.01629 0.04970 1.59378 D25 -1.58447 0.00009 0.03430 0.01500 0.04930 -1.53518 D26 -0.02066 0.00000 -0.00271 0.00057 -0.00214 -0.02280 D27 3.12058 0.00002 -0.00398 0.00209 -0.00190 3.11868 D28 3.13479 -0.00001 -0.00179 -0.00080 -0.00259 3.13220 D29 -0.00716 0.00002 -0.00307 0.00072 -0.00234 -0.00951 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.106714 0.001800 NO RMS Displacement 0.026676 0.001200 NO Predicted change in Energy=-1.150065D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979226 -1.066661 0.256215 2 1 0 -1.289893 -1.423557 1.009871 3 1 0 -2.794719 -1.750055 0.073825 4 6 0 -1.846305 0.093225 -0.382812 5 1 0 -2.581850 0.406936 -1.129077 6 6 0 -0.746217 1.096175 -0.182161 7 1 0 -0.413432 1.463546 -1.177920 8 1 0 -1.172032 1.984518 0.330737 9 6 0 0.482597 0.590654 0.586446 10 1 0 0.826775 -0.366946 0.144283 11 1 0 1.323700 1.304899 0.438309 12 6 0 0.244271 0.443317 2.060270 13 1 0 -0.488416 1.133442 2.482581 14 6 0 0.879174 -0.446953 2.821214 15 1 0 1.604046 -1.153453 2.446231 16 1 0 0.719472 -0.535665 3.885122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081920 0.000000 3 H 1.079501 1.802022 0.000000 4 C 1.330925 2.133024 2.122661 0.000000 5 H 2.110374 3.097572 2.478890 1.093778 0.000000 6 C 2.527913 2.839995 3.516093 1.502119 2.177440 7 H 3.303090 3.726926 4.191017 2.136141 2.412643 8 H 3.157026 3.477081 4.079970 2.130912 2.570488 9 C 2.986020 2.716258 4.059864 2.571124 3.516760 10 H 2.894093 2.519118 3.877264 2.763140 3.720089 11 H 4.070230 3.821260 5.140716 3.491607 4.303063 12 C 3.237065 2.634809 4.241734 3.234458 4.261480 13 H 3.466940 3.057693 4.408593 3.337123 4.237257 14 C 3.890207 2.989912 4.769037 4.240968 5.320960 15 H 4.200422 3.242063 5.033228 4.632776 5.721832 16 H 4.553448 3.618421 5.324497 5.019360 6.076957 6 7 8 9 10 6 C 0.000000 7 H 1.112314 0.000000 8 H 1.110648 1.767182 0.000000 9 C 1.535021 2.162821 2.178541 0.000000 10 H 2.172922 2.576244 3.091825 1.109488 0.000000 11 H 2.170968 2.378022 2.588847 1.113348 1.768743 12 C 2.536885 3.458224 2.715234 1.500221 2.160288 13 H 2.677443 3.676120 2.412902 2.198366 3.073846 14 C 3.747453 4.616699 4.040047 2.495615 2.678639 15 H 4.182465 4.904424 4.693484 2.785384 2.553764 16 H 4.621032 5.560099 4.750027 3.493704 3.746179 11 12 13 14 15 11 H 0.000000 12 C 2.130316 0.000000 13 H 2.737190 1.091535 0.000000 14 C 2.990790 1.332186 2.117221 0.000000 15 H 3.186510 2.132518 3.099937 1.079442 0.000000 16 H 3.953895 2.124690 2.492394 1.079479 1.798483 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= 1.32D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431083 1.395179 -0.119623 2 1 0 0.402196 1.670820 -0.309271 3 1 0 2.101784 2.241016 -0.126075 4 6 0 1.837217 0.147344 0.102464 5 1 0 2.890955 -0.070096 0.299205 6 6 0 0.967653 -1.077139 0.131817 7 1 0 1.484220 -1.893894 -0.418920 8 1 0 0.896997 -1.430896 1.182246 9 6 0 -0.440139 -0.907355 -0.456049 10 1 0 -0.367916 -0.435055 -1.457389 11 1 0 -0.884001 -1.912813 -0.633775 12 6 0 -1.367925 -0.133875 0.433673 13 1 0 -1.168740 -0.225910 1.502927 14 6 0 -2.377001 0.605859 -0.023798 15 1 0 -2.606124 0.732361 -1.071029 16 1 0 -3.054696 1.144387 0.621176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9621509 2.3292725 1.8383260 Leave Link 202 at Sun Oct 4 18:58:39 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= 104.631488591 ECS= 2.822962715 EG= 0.287031145 EHC= 0.000479289 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.741961740 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7409052770 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 Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 1.5 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 Sun Oct 4 18:58:39 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:40 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003638 -0.001037 0.000624 Ang= 0.44 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:40 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.333017695000706E-01 DIIS: error= 3.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.333017695000706E-01 IErMin= 1 ErrMin= 3.24D-03 ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-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=1.04D-03 MaxDP=9.97D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321559596716270E-01 Delta-E= -0.001145809828 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321559596716270E-01 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-05 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: -0.896D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.881D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=9.75D-03 DE=-1.15D-03 OVMax= 8.98D-03 Cycle 3 Pass 1 IDiag 3: E= 0.317274349503123E-01 Delta-E= -0.000428524721 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317274349503123E-01 IErMin= 3 ErrMin= 1.91D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 6.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.506D+00-0.116D+01 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.505D+00-0.116D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=1.55D-03 DE=-4.29D-04 OVMax= 2.25D-03 Cycle 4 Pass 1 IDiag 3: E= 0.317154459859808E-01 Delta-E= -0.000011988964 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.317154459859808E-01 IErMin= 4 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D+00 0.498D+00-0.780D+00 0.150D+01 Coeff: -0.215D+00 0.498D+00-0.780D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=1.85D-04 DE=-1.20D-05 OVMax= 4.77D-04 Cycle 5 Pass 1 IDiag 3: E= 0.317151244212823E-01 Delta-E= -0.000000321565 Rises=F Damp=F DIIS: error= 9.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.317151244212823E-01 IErMin= 5 ErrMin= 9.87D-06 ErrMax= 9.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 4.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-01-0.190D+00 0.304D+00-0.780D+00 0.158D+01 Coeff: 0.820D-01-0.190D+00 0.304D+00-0.780D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.99D-06 MaxDP=6.82D-05 DE=-3.22D-07 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 3: E= 0.317150943903641E-01 Delta-E= -0.000000030031 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.317150943903641E-01 IErMin= 6 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 3.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.578D-01-0.936D-01 0.257D+00-0.686D+00 0.149D+01 Coeff: -0.249D-01 0.578D-01-0.936D-01 0.257D+00-0.686D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=1.70D-05 DE=-3.00D-08 OVMax= 3.06D-05 Cycle 7 Pass 1 IDiag 3: E= 0.317150929084278E-01 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.317150929084278E-01 IErMin= 7 ErrMin= 5.70D-07 ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-02-0.115D-01 0.188D-01-0.547D-01 0.164D+00-0.509D+00 Coeff-Com: 0.139D+01 Coeff: 0.494D-02-0.115D-01 0.188D-01-0.547D-01 0.164D+00-0.509D+00 Coeff: 0.139D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=3.09D-06 DE=-1.48D-09 OVMax= 3.37D-06 Cycle 8 Pass 1 IDiag 3: E= 0.317150928586614E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.317150928586614E-01 IErMin= 8 ErrMin= 7.59D-08 ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 8.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-03 0.197D-02-0.329D-02 0.104D-01-0.331D-01 0.119D+00 Coeff-Com: -0.454D+00 0.136D+01 Coeff: -0.849D-03 0.197D-02-0.329D-02 0.104D-01-0.331D-01 0.119D+00 Coeff: -0.454D+00 0.136D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.35D-08 MaxDP=3.63D-07 DE=-4.98D-11 OVMax= 3.41D-07 Cycle 9 Pass 1 IDiag 3: E= 0.317150928572119E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.317150928572119E-01 IErMin= 9 ErrMin= 1.55D-08 ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 2.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.403D-03 0.694D-03-0.243D-02 0.853D-02-0.344D-01 Coeff-Com: 0.149D+00-0.560D+00 0.144D+01 Coeff: 0.173D-03-0.403D-03 0.694D-03-0.243D-02 0.853D-02-0.344D-01 Coeff: 0.149D+00-0.560D+00 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=8.42D-08 DE=-1.45D-12 OVMax= 7.29D-08 Cycle 10 Pass 1 IDiag 3: E= 0.317150928572403E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.43D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.317150928572119E-01 IErMin=10 ErrMin= 5.43D-09 ErrMax= 5.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 1.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-04 0.759D-04-0.140D-03 0.605D-03-0.248D-02 0.116D-01 Coeff-Com: -0.551D-01 0.231D+00-0.833D+00 0.165D+01 Coeff: -0.325D-04 0.759D-04-0.140D-03 0.605D-03-0.248D-02 0.116D-01 Coeff: -0.551D-01 0.231D+00-0.833D+00 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=3.46D-08 DE= 2.84D-14 OVMax= 2.78D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.317150928572E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0006 KE=-5.056919219432D+01 PE=-2.079014393482D+02 EE= 1.187614413584D+02 Leave Link 502 at Sun Oct 4 18:58:40 2020, MaxMem= 8126464000 cpu: 0.7 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 Sun Oct 4 18:58:40 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:40 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (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 Sun Oct 4 18:58:40 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.34162631D-01-3.35805074D-01 1.06397163D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359828 0.000107671 0.000071489 2 1 -0.000198277 -0.000048680 -0.000243199 3 1 -0.000111219 0.000003567 0.000087445 4 6 0.000320941 0.000284604 0.000089503 5 1 0.000030012 -0.000008511 -0.000089126 6 6 -0.000342132 -0.000684676 -0.000514961 7 1 -0.000130952 -0.000214061 0.000291944 8 1 -0.000186119 0.000529915 0.000331351 9 6 0.000601726 0.000750156 -0.000223675 10 1 0.000151570 -0.000196758 -0.000179234 11 1 -0.000366258 -0.000565507 0.000013528 12 6 0.000039956 -0.000236268 0.000530899 13 1 -0.000144370 0.000090685 -0.000028321 14 6 0.000033454 0.000152174 -0.000187471 15 1 0.000008150 0.000071747 0.000036875 16 1 -0.000066309 -0.000036059 0.000012953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750156 RMS 0.000283439 Leave Link 716 at Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (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 0.000648224 RMS 0.000178275 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 = .17828D-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= -1.64D-05 DEPred=-1.15D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.0454D-01 3.7930D-01 Trust test= 1.42D+00 RLast= 1.26D-01 DXMaxT set to 3.79D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00058 0.00337 0.00761 0.01722 0.01734 Eigenvalues --- 0.02994 0.02996 0.03031 0.03278 0.03835 Eigenvalues --- 0.04365 0.05438 0.05542 0.09570 0.10013 Eigenvalues --- 0.12989 0.13306 0.15995 0.16000 0.16000 Eigenvalues --- 0.16039 0.16060 0.16248 0.21934 0.22004 Eigenvalues --- 0.22924 0.25359 0.30286 0.32372 0.32412 Eigenvalues --- 0.32624 0.32995 0.34420 0.34470 0.35875 Eigenvalues --- 0.36026 0.36042 0.36082 0.42534 0.55882 Eigenvalues --- 0.59713 0.75057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.20294641D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.64D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2101203399D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 4.70D-07 Info= 0 Equed=N FErr= 6.73D-11 BErr= 8.79D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.64333 0.76212 -1.38853 0.05430 -0.07121 Iteration 1 RMS(Cart)= 0.02988894 RMS(Int)= 0.00049069 Iteration 2 RMS(Cart)= 0.00068776 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000256 ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.79D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 -0.00028 0.00133 -0.00074 0.00059 2.04512 R2 2.03996 0.00007 -0.00055 0.00023 -0.00032 2.03964 R3 2.51508 -0.00010 0.00053 -0.00038 0.00016 2.51524 R4 2.06694 0.00004 -0.00044 0.00018 -0.00025 2.06669 R5 2.83859 -0.00051 0.00351 -0.00237 0.00115 2.83974 R6 2.10197 -0.00037 0.00185 -0.00102 0.00082 2.10279 R7 2.09882 0.00065 -0.00339 0.00185 -0.00154 2.09728 R8 2.90077 0.00018 -0.00015 -0.00036 -0.00051 2.90026 R9 2.09663 0.00029 -0.00100 0.00064 -0.00037 2.09626 R10 2.10392 -0.00064 0.00381 -0.00198 0.00183 2.10575 R11 2.83501 0.00037 -0.00104 0.00046 -0.00058 2.83443 R12 2.06270 0.00014 -0.00051 0.00029 -0.00023 2.06248 R13 2.51747 -0.00022 0.00083 -0.00050 0.00033 2.51780 R14 2.03985 -0.00005 0.00020 -0.00015 0.00005 2.03990 R15 2.03992 0.00003 -0.00031 0.00009 -0.00023 2.03969 A1 1.97162 -0.00009 0.00052 -0.00029 0.00022 1.97185 A2 2.16314 0.00016 -0.00083 0.00041 -0.00042 2.16272 A3 2.14842 -0.00006 0.00032 -0.00012 0.00020 2.14861 A4 2.10643 -0.00005 -0.00028 0.00046 0.00018 2.10660 A5 2.20296 0.00014 0.00064 -0.00053 0.00011 2.20307 A6 1.97374 -0.00009 -0.00036 0.00007 -0.00029 1.97346 A7 1.89658 -0.00018 -0.00030 -0.00035 -0.00065 1.89593 A8 1.89120 -0.00001 -0.00010 0.00042 0.00032 1.89152 A9 2.01891 0.00032 0.00036 -0.00042 -0.00007 2.01884 A10 1.83791 0.00007 -0.00086 0.00068 -0.00017 1.83773 A11 1.89390 -0.00005 0.00010 0.00004 0.00014 1.89404 A12 1.91675 -0.00017 0.00068 -0.00027 0.00041 1.91716 A13 1.91030 0.00011 -0.00076 0.00042 -0.00035 1.90995 A14 1.90379 0.00011 -0.00152 0.00065 -0.00086 1.90293 A15 1.97913 -0.00031 0.00433 -0.00172 0.00260 1.98173 A16 1.84037 -0.00013 0.00196 -0.00095 0.00102 1.84139 A17 1.93481 0.00014 -0.00219 0.00054 -0.00166 1.93315 A18 1.88992 0.00010 -0.00199 0.00113 -0.00086 1.88906 A19 2.00935 -0.00010 0.00261 -0.00072 0.00190 2.01125 A20 2.15444 0.00003 -0.00143 0.00015 -0.00128 2.15316 A21 2.11932 0.00007 -0.00119 0.00057 -0.00061 2.11871 A22 2.16398 0.00002 -0.00025 0.00010 -0.00015 2.16383 A23 2.15002 -0.00003 0.00026 -0.00016 0.00010 2.15011 A24 1.96919 0.00001 -0.00001 0.00006 0.00005 1.96924 D1 -3.13023 -0.00008 0.00336 -0.00213 0.00123 -3.12900 D2 -0.00101 -0.00007 0.00321 -0.00154 0.00167 0.00066 D3 0.00868 -0.00011 0.00616 -0.00363 0.00253 0.01121 D4 3.13789 -0.00010 0.00602 -0.00305 0.00297 3.14087 D5 2.39002 -0.00002 -0.00840 -0.00186 -0.01026 2.37976 D6 -1.90469 -0.00004 -0.00961 -0.00102 -0.01063 -1.91532 D7 0.25560 -0.00004 -0.00853 -0.00135 -0.00988 0.24572 D8 -0.76314 -0.00000 -0.00853 -0.00131 -0.00985 -0.77299 D9 1.22534 -0.00002 -0.00974 -0.00047 -0.01022 1.21512 D10 -2.89756 -0.00002 -0.00866 -0.00080 -0.00947 -2.90703 D11 0.87211 -0.00003 0.00874 -0.00032 0.00842 0.88053 D12 2.87747 -0.00007 0.00984 -0.00087 0.00897 2.88644 D13 -1.29817 -0.00007 0.00909 -0.00011 0.00898 -1.28919 D14 -1.26374 0.00002 0.00882 0.00039 0.00921 -1.25452 D15 0.74163 -0.00002 0.00992 -0.00015 0.00976 0.75139 D16 2.84917 -0.00001 0.00917 0.00061 0.00977 2.85895 D17 3.01898 0.00005 0.00942 -0.00030 0.00912 3.02811 D18 -1.25884 0.00002 0.01051 -0.00084 0.00967 -1.24917 D19 0.84871 0.00002 0.00977 -0.00008 0.00968 0.85839 D20 -0.52158 0.00007 0.05517 0.00018 0.05535 -0.46623 D21 2.63265 0.00006 0.05555 -0.00050 0.05505 2.68770 D22 -2.67850 0.00005 0.05467 0.00049 0.05517 -2.62334 D23 0.47573 0.00005 0.05505 -0.00019 0.05486 0.53059 D24 1.59378 0.00008 0.05466 0.00068 0.05534 1.64912 D25 -1.53518 0.00007 0.05504 0.00000 0.05504 -1.48014 D26 -0.02280 0.00005 -0.00321 0.00191 -0.00130 -0.02410 D27 3.11868 0.00006 -0.00384 0.00219 -0.00165 3.11703 D28 3.13220 0.00005 -0.00284 0.00120 -0.00164 3.13056 D29 -0.00951 0.00006 -0.00346 0.00148 -0.00199 -0.01149 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.114988 0.001800 NO RMS Displacement 0.029855 0.001200 NO Predicted change in Energy=-9.245556D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994510 -1.059540 0.248168 2 1 0 -1.306510 -1.425323 0.999225 3 1 0 -2.815268 -1.735729 0.063546 4 6 0 -1.852794 0.102036 -0.386054 5 1 0 -2.587325 0.425916 -1.128768 6 6 0 -0.742400 1.094284 -0.184414 7 1 0 -0.402541 1.454758 -1.180790 8 1 0 -1.160045 1.988319 0.323521 9 6 0 0.478187 0.577974 0.589572 10 1 0 0.818631 -0.379867 0.145534 11 1 0 1.324733 1.288868 0.449246 12 6 0 0.233321 0.424397 2.061374 13 1 0 -0.535625 1.078659 2.475922 14 6 0 0.904207 -0.432155 2.830408 15 1 0 1.664895 -1.104356 2.463322 16 1 0 0.740990 -0.524818 3.893323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082233 0.000000 3 H 1.079333 1.802276 0.000000 4 C 1.331007 2.133132 2.122705 0.000000 5 H 2.110441 3.097730 2.479168 1.093645 0.000000 6 C 2.528609 2.840359 3.516708 1.502727 2.177675 7 H 3.301209 3.723506 4.189132 2.136515 2.415472 8 H 3.160927 3.482956 4.083612 2.131070 2.566588 9 C 2.985338 2.714067 4.059159 2.571349 3.517554 10 H 2.895903 2.517537 3.879473 2.766103 3.724737 11 H 4.070973 3.820045 5.141649 3.493275 4.305695 12 C 3.233112 2.630722 4.236904 3.231980 4.258292 13 H 3.415133 3.007461 4.351679 3.298429 4.198730 14 C 3.932446 3.037578 4.815529 4.269899 5.348098 15 H 4.277869 3.328039 5.121466 4.684918 5.772886 16 H 4.588687 3.657727 5.364744 5.043187 6.099425 6 7 8 9 10 6 C 0.000000 7 H 1.112750 0.000000 8 H 1.109830 1.766763 0.000000 9 C 1.534752 2.163011 2.177995 0.000000 10 H 2.172280 2.572206 3.091139 1.109293 0.000000 11 H 2.170812 2.380760 2.584407 1.114316 1.770043 12 C 2.538571 3.460866 2.721664 1.499915 2.158673 13 H 2.668405 3.678411 2.418722 2.199276 3.064640 14 C 3.759053 4.621444 4.050224 2.494634 2.686746 15 H 4.199951 4.909472 4.703581 2.783783 2.571612 16 H 4.631401 5.565341 4.761648 3.492848 3.751395 11 12 13 14 15 11 H 0.000000 12 C 2.130128 0.000000 13 H 2.759082 1.091416 0.000000 14 C 2.967944 1.332360 2.116917 0.000000 15 H 3.146384 2.132616 3.099678 1.079469 0.000000 16 H 3.935972 2.124800 2.491970 1.079359 1.798435 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= 1.43D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449218 1.388369 -0.128903 2 1 0 0.422896 1.671077 -0.323756 3 1 0 2.126899 2.228368 -0.139363 4 6 0 1.844173 0.138482 0.102126 5 1 0 2.895027 -0.086556 0.304913 6 6 0 0.964384 -1.079363 0.133962 7 1 0 1.473153 -1.899965 -0.419191 8 1 0 0.894548 -1.433200 1.183556 9 6 0 -0.443508 -0.897911 -0.449458 10 1 0 -0.369591 -0.434059 -1.454400 11 1 0 -0.899365 -1.900801 -0.617106 12 6 0 -1.361230 -0.107114 0.434946 13 1 0 -1.129369 -0.147354 1.500689 14 6 0 -2.399915 0.590120 -0.023510 15 1 0 -2.661410 0.666609 -1.068030 16 1 0 -3.071526 1.140389 0.617707 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0304895 2.3040140 1.8281931 Leave Link 202 at Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 104.570708016 ECS= 2.822613193 EG= 0.287005320 EHC= 0.000479109 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.680805639 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6797491759 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 Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.003909 -0.001006 0.001152 Ang= 0.48 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:44 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.336614544676195E-01 DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.336614544676195E-01 IErMin= 1 ErrMin= 3.62D-03 ErrMax= 3.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-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=1.15D-03 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.322471017787223E-01 Delta-E= -0.001414352689 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.322471017787223E-01 IErMin= 2 ErrMin= 1.84D-03 ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.893D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.877D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.11D-02 DE=-1.41D-03 OVMax= 9.96D-03 Cycle 3 Pass 1 IDiag 3: E= 0.317199968618240E-01 Delta-E= -0.000527104917 Rises=F Damp=F DIIS: error= 2.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317199968618240E-01 IErMin= 3 ErrMin= 2.13D-04 ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 7.48D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 Coeff-Com: 0.510D+00-0.117D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.509D+00-0.117D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=1.77D-03 DE=-5.27D-04 OVMax= 2.51D-03 Cycle 4 Pass 1 IDiag 3: E= 0.317050860217307E-01 Delta-E= -0.000014910840 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.317050860217307E-01 IErMin= 4 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-08 BMatP= 2.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D+00 0.491D+00-0.764D+00 0.148D+01 Coeff: -0.212D+00 0.491D+00-0.764D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=1.96D-04 DE=-1.49D-05 OVMax= 5.02D-04 Cycle 5 Pass 1 IDiag 3: E= 0.317047056804256E-01 Delta-E= -0.000000380341 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.317047056804256E-01 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 5.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-01-0.181D+00 0.287D+00-0.767D+00 0.158D+01 Coeff: 0.781D-01-0.181D+00 0.287D+00-0.767D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=7.63D-05 DE=-3.80D-07 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 3: E= 0.317046676774737E-01 Delta-E= -0.000000038003 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.317046676774737E-01 IErMin= 6 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.535D-01-0.856D-01 0.251D+00-0.686D+00 0.149D+01 Coeff: -0.231D-01 0.535D-01-0.856D-01 0.251D+00-0.686D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=1.96D-05 DE=-3.80D-08 OVMax= 3.17D-05 Cycle 7 Pass 1 IDiag 3: E= 0.317046658431082E-01 Delta-E= -0.000000001834 Rises=F Damp=F DIIS: error= 6.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.317046658431082E-01 IErMin= 7 ErrMin= 6.17D-07 ErrMax= 6.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-02-0.111D-01 0.180D-01-0.559D-01 0.172D+00-0.531D+00 Coeff-Com: 0.140D+01 Coeff: 0.479D-02-0.111D-01 0.180D-01-0.559D-01 0.172D+00-0.531D+00 Coeff: 0.140D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=3.51D-06 DE=-1.83D-09 OVMax= 3.52D-06 Cycle 8 Pass 1 IDiag 3: E= 0.317046657793014E-01 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.317046657793014E-01 IErMin= 8 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-03 0.186D-02-0.305D-02 0.103D-01-0.349D-01 0.127D+00 Coeff-Com: -0.463D+00 0.136D+01 Coeff: -0.800D-03 0.186D-02-0.305D-02 0.103D-01-0.349D-01 0.127D+00 Coeff: -0.463D+00 0.136D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=3.96D-07 DE=-6.38D-11 OVMax= 3.88D-07 Cycle 9 Pass 1 IDiag 3: E= 0.317046657771982E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.317046657771982E-01 IErMin= 9 ErrMin= 2.39D-08 ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-14 BMatP= 3.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.411D-03 0.700D-03-0.272D-02 0.105D-01-0.441D-01 Coeff-Com: 0.184D+00-0.702D+00 0.155D+01 Coeff: 0.176D-03-0.411D-03 0.700D-03-0.272D-02 0.105D-01-0.441D-01 Coeff: 0.184D+00-0.702D+00 0.155D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=2.01D-07 DE=-2.10D-12 OVMax= 1.59D-07 Cycle 10 Pass 1 IDiag 3: E= 0.317046657770845E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.317046657770845E-01 IErMin=10 ErrMin= 1.04D-08 ErrMax= 1.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-15 BMatP= 2.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-04 0.134D-03-0.240D-03 0.108D-02-0.467D-02 0.215D-01 Coeff-Com: -0.941D-01 0.390D+00-0.116D+01 0.184D+01 Coeff: -0.575D-04 0.134D-03-0.240D-03 0.108D-02-0.467D-02 0.215D-01 Coeff: -0.941D-01 0.390D+00-0.116D+01 0.184D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=1.17D-07 DE=-1.14D-13 OVMax= 9.52D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.317046657771E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0006 KE=-5.057033441215D+01 PE=-2.077765640566D+02 EE= 1.186988539585D+02 Leave Link 502 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.36903244D-01-3.34340486D-01 1.01839095D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000626642 0.000230467 0.000096088 2 1 -0.000317148 -0.000044658 -0.000380402 3 1 -0.000197820 -0.000004514 0.000134703 4 6 0.000577328 0.000408079 0.000216625 5 1 0.000020233 -0.000014060 -0.000149765 6 6 -0.000552206 -0.001145398 -0.000803332 7 1 -0.000185921 -0.000292217 0.000455258 8 1 -0.000302268 0.000805147 0.000519703 9 6 0.000919854 0.001168873 -0.000330277 10 1 0.000262401 -0.000279823 -0.000234421 11 1 -0.000639915 -0.000873032 -0.000029634 12 6 0.000059118 -0.000375684 0.000786110 13 1 -0.000166294 0.000181213 -0.000061073 14 6 -0.000002418 0.000201878 -0.000312264 15 1 0.000011615 0.000110382 0.000056545 16 1 -0.000113198 -0.000076651 0.000036137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168873 RMS 0.000447803 Leave Link 716 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001039375 RMS 0.000275956 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 = .27596D-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= -1.04D-05 DEPred=-9.25D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 6.3791D-01 4.2090D-01 Trust test= 1.13D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00335 0.00765 0.01721 0.01736 Eigenvalues --- 0.02995 0.02996 0.03019 0.03295 0.03838 Eigenvalues --- 0.04366 0.05448 0.05548 0.09589 0.09991 Eigenvalues --- 0.12999 0.13246 0.15999 0.16000 0.16000 Eigenvalues --- 0.16044 0.16056 0.16237 0.21945 0.22005 Eigenvalues --- 0.22609 0.25281 0.30279 0.32367 0.32416 Eigenvalues --- 0.32629 0.33127 0.34435 0.34496 0.35868 Eigenvalues --- 0.36026 0.36061 0.36083 0.42177 0.56313 Eigenvalues --- 0.59529 0.83597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.82875289D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -1.04D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1829852885D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.85D-07 Info= 0 Equed=N FErr= 1.88D-10 BErr= 7.63D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.27D-07 Info= 0 Equed=N FErr= 1.55D-10 BErr= 3.71D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.05D-07 Info= 0 Equed=N FErr= 1.32D-10 BErr= 6.09D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 6.67D-07 Info= 0 Equed=N FErr= 4.96D-11 BErr= 4.39D-17 RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.41045 2.12097 -1.53142 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02371551 RMS(Int)= 0.00030767 Iteration 2 RMS(Cart)= 0.00042962 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000097 ITry= 1 IFail=0 DXMaxC= 8.75D-02 DCOld= 1.00D+10 DXMaxT= 4.21D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04512 -0.00045 0.00082 -0.00072 0.00009 2.04522 R2 2.03964 0.00013 -0.00053 0.00039 -0.00014 2.03950 R3 2.51524 -0.00024 -0.00013 0.00039 0.00026 2.51550 R4 2.06669 0.00008 -0.00051 0.00044 -0.00008 2.06661 R5 2.83974 -0.00089 0.00104 -0.00041 0.00063 2.84037 R6 2.10279 -0.00056 0.00115 -0.00084 0.00031 2.10310 R7 2.09728 0.00100 -0.00268 0.00227 -0.00041 2.09687 R8 2.90026 0.00020 -0.00070 0.00052 -0.00018 2.90008 R9 2.09626 0.00042 -0.00077 0.00071 -0.00006 2.09620 R10 2.10575 -0.00104 0.00302 -0.00232 0.00070 2.10645 R11 2.83443 0.00053 -0.00059 0.00036 -0.00023 2.83420 R12 2.06248 0.00020 -0.00022 0.00026 0.00003 2.06251 R13 2.51780 -0.00033 0.00053 -0.00046 0.00007 2.51786 R14 2.03990 -0.00008 0.00012 -0.00015 -0.00003 2.03987 R15 2.03969 0.00006 -0.00029 0.00014 -0.00015 2.03955 A1 1.97185 -0.00013 0.00051 -0.00065 -0.00014 1.97171 A2 2.16272 0.00022 -0.00073 0.00083 0.00010 2.16282 A3 2.14861 -0.00009 0.00022 -0.00018 0.00004 2.14865 A4 2.10660 -0.00005 0.00035 -0.00036 -0.00001 2.10660 A5 2.20307 0.00014 -0.00011 0.00045 0.00034 2.20341 A6 1.97346 -0.00009 -0.00025 -0.00007 -0.00032 1.97313 A7 1.89593 -0.00021 -0.00037 -0.00009 -0.00047 1.89546 A8 1.89152 -0.00001 -0.00033 0.00060 0.00027 1.89179 A9 2.01884 0.00035 -0.00010 0.00075 0.00065 2.01948 A10 1.83773 0.00009 -0.00010 0.00007 -0.00004 1.83770 A11 1.89404 -0.00005 0.00098 -0.00073 0.00025 1.89429 A12 1.91716 -0.00021 -0.00009 -0.00064 -0.00072 1.91643 A13 1.90995 0.00020 -0.00134 0.00098 -0.00035 1.90960 A14 1.90293 0.00017 -0.00023 0.00052 0.00029 1.90322 A15 1.98173 -0.00055 0.00246 -0.00144 0.00102 1.98275 A16 1.84139 -0.00021 0.00155 -0.00127 0.00028 1.84167 A17 1.93315 0.00021 -0.00159 0.00044 -0.00115 1.93200 A18 1.88906 0.00022 -0.00089 0.00076 -0.00013 1.88893 A19 2.01125 -0.00019 0.00188 -0.00086 0.00102 2.01227 A20 2.15316 0.00007 -0.00108 0.00015 -0.00094 2.15222 A21 2.11871 0.00012 -0.00079 0.00071 -0.00009 2.11862 A22 2.16383 0.00004 -0.00014 0.00011 -0.00003 2.16381 A23 2.15011 -0.00004 0.00012 -0.00014 -0.00002 2.15009 A24 1.96924 0.00001 0.00002 0.00003 0.00005 1.96929 D1 -3.12900 -0.00011 0.00328 -0.00421 -0.00093 -3.12993 D2 0.00066 -0.00009 0.00194 -0.00203 -0.00009 0.00057 D3 0.01121 -0.00018 0.00424 -0.00361 0.00063 0.01184 D4 3.14087 -0.00016 0.00290 -0.00143 0.00148 -3.14084 D5 2.37976 -0.00003 -0.00549 -0.00298 -0.00846 2.37130 D6 -1.91532 -0.00003 -0.00597 -0.00264 -0.00861 -1.92393 D7 0.24572 -0.00005 -0.00641 -0.00247 -0.00888 0.23683 D8 -0.77299 -0.00001 -0.00673 -0.00094 -0.00767 -0.78066 D9 1.21512 -0.00002 -0.00721 -0.00061 -0.00782 1.20730 D10 -2.90703 -0.00004 -0.00765 -0.00044 -0.00809 -2.91512 D11 0.88053 -0.00004 0.00869 -0.00259 0.00610 0.88662 D12 2.88644 -0.00010 0.00969 -0.00328 0.00640 2.89284 D13 -1.28919 -0.00006 0.01001 -0.00289 0.00713 -1.28206 D14 -1.25452 0.00002 0.00848 -0.00242 0.00606 -1.24846 D15 0.75139 -0.00004 0.00948 -0.00311 0.00637 0.75775 D16 2.85895 -0.00000 0.00981 -0.00272 0.00709 2.86604 D17 3.02811 0.00005 0.00811 -0.00176 0.00635 3.03446 D18 -1.24917 -0.00001 0.00911 -0.00245 0.00666 -1.24251 D19 0.85839 0.00003 0.00944 -0.00206 0.00738 0.86577 D20 -0.46623 0.00006 0.04281 0.00038 0.04319 -0.42304 D21 2.68770 0.00004 0.04237 0.00085 0.04322 2.73091 D22 -2.62334 0.00005 0.04397 -0.00019 0.04378 -2.57956 D23 0.53059 0.00003 0.04352 0.00028 0.04380 0.57439 D24 1.64912 0.00007 0.04348 0.00065 0.04413 1.69326 D25 -1.48014 0.00005 0.04304 0.00112 0.04416 -1.43598 D26 -0.02410 0.00009 -0.00251 0.00232 -0.00020 -0.02429 D27 3.11703 0.00012 -0.00193 0.00106 -0.00087 3.11616 D28 3.13056 0.00007 -0.00300 0.00283 -0.00017 3.13039 D29 -0.01149 0.00010 -0.00242 0.00157 -0.00085 -0.01234 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.087500 0.001800 NO RMS Displacement 0.023700 0.001200 NO Predicted change in Energy=-7.025673D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:45 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 -2.006453 -1.054615 0.241139 2 1 0 -1.318535 -1.429632 0.987776 3 1 0 -2.832305 -1.724100 0.055240 4 6 0 -1.858080 0.109155 -0.387803 5 1 0 -2.592372 0.442064 -1.126691 6 6 0 -0.739283 1.092306 -0.185587 7 1 0 -0.394929 1.448186 -1.182255 8 1 0 -1.149762 1.990632 0.320141 9 6 0 0.475612 0.567692 0.591578 10 1 0 0.812666 -0.390537 0.145867 11 1 0 1.326629 1.274921 0.456963 12 6 0 0.225297 0.409346 2.061832 13 1 0 -0.570990 1.034730 2.469323 14 6 0 0.922930 -0.419132 2.837856 15 1 0 1.711198 -1.062760 2.477859 16 1 0 0.756323 -0.514833 3.899898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082282 0.000000 3 H 1.079259 1.802175 0.000000 4 C 1.331144 2.133352 2.122787 0.000000 5 H 2.110523 3.097882 2.479273 1.093603 0.000000 6 C 2.529246 2.841212 3.517226 1.503058 2.177712 7 H 3.299556 3.720742 4.187552 2.136578 2.417462 8 H 3.164441 3.488900 4.086607 2.131397 2.563691 9 C 2.985855 2.713897 4.059837 2.572073 3.518630 10 H 2.897845 2.516057 3.882320 2.769003 3.729197 11 H 4.072192 3.820113 5.143174 3.494998 4.308153 12 C 3.230915 2.630371 4.234021 3.229750 4.255233 13 H 3.375014 2.971007 4.307259 3.267485 4.167560 14 C 3.965862 3.077023 4.852595 4.291617 5.368113 15 H 4.338653 3.396208 5.191327 4.724950 5.811883 16 H 4.616364 3.690847 5.396478 5.060519 6.115228 6 7 8 9 10 6 C 0.000000 7 H 1.112914 0.000000 8 H 1.109614 1.766696 0.000000 9 C 1.534659 2.163238 2.177218 0.000000 10 H 2.171919 2.569649 3.090543 1.109264 0.000000 11 H 2.171224 2.383447 2.581371 1.114686 1.770505 12 C 2.539241 3.462365 2.724837 1.499792 2.157715 13 H 2.660862 3.679126 2.422336 2.199870 3.056851 14 C 3.766777 4.624384 4.054861 2.493928 2.694398 15 H 4.212258 4.912948 4.707870 2.782642 2.587939 16 H 4.637987 5.568403 4.767093 3.492225 3.756511 11 12 13 14 15 11 H 0.000000 12 C 2.130201 0.000000 13 H 2.776373 1.091434 0.000000 14 C 2.949820 1.332397 2.116915 0.000000 15 H 3.113946 2.132622 3.099664 1.079454 0.000000 16 H 3.922024 2.124755 2.491877 1.079282 1.798390 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= 1.17D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464992 1.382117 -0.137047 2 1 0 0.441972 1.671476 -0.339621 3 1 0 2.149085 2.216784 -0.149253 4 6 0 1.849294 0.130469 0.103021 5 1 0 2.897318 -0.101349 0.312487 6 6 0 0.960501 -1.081194 0.136213 7 1 0 1.463240 -1.905520 -0.417246 8 1 0 0.889035 -1.434312 1.185709 9 6 0 -0.446905 -0.890551 -0.445200 10 1 0 -0.370660 -0.433410 -1.453006 11 1 0 -0.912697 -1.890451 -0.605708 12 6 0 -1.356130 -0.085263 0.434685 13 1 0 -1.098820 -0.085142 1.495354 14 6 0 -2.416990 0.578955 -0.022122 15 1 0 -2.703997 0.615467 -1.062081 16 1 0 -3.083046 1.139255 0.616065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0839916 2.2847757 1.8203378 Leave Link 202 at Sun Oct 4 18:58:45 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= 104.522754746 ECS= 2.822308640 EG= 0.286974257 EHC= 0.000478977 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.632516620 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6314601569 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 Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003176 -0.000720 0.001242 Ang= 0.40 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.329280395841351E-01 DIIS: error= 2.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.329280395841351E-01 IErMin= 1 ErrMin= 2.83D-03 ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-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=9.12D-04 MaxDP=9.09D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.320381278847321E-01 Delta-E= -0.000889911699 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.320381278847321E-01 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 1.89D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.892D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.879D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.09D-04 MaxDP=8.86D-03 DE=-8.90D-04 OVMax= 7.92D-03 Cycle 3 Pass 1 IDiag 3: E= 0.317060135237455E-01 Delta-E= -0.000332114361 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317060135237455E-01 IErMin= 3 ErrMin= 1.70D-04 ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 4.70D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.511D+00-0.117D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.510D+00-0.117D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.66D-04 MaxDP=1.41D-03 DE=-3.32D-04 OVMax= 2.00D-03 Cycle 4 Pass 1 IDiag 3: E= 0.316965786014691E-01 Delta-E= -0.000009434922 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.316965786014691E-01 IErMin= 4 ErrMin= 2.18D-05 ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D+00 0.515D+00-0.799D+00 0.151D+01 Coeff: -0.223D+00 0.515D+00-0.799D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=1.60D-04 DE=-9.43D-06 OVMax= 3.95D-04 Cycle 5 Pass 1 IDiag 3: E= 0.316963293803951E-01 Delta-E= -0.000000249221 Rises=F Damp=F DIIS: error= 8.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.316963293803951E-01 IErMin= 5 ErrMin= 8.43D-06 ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-01-0.203D+00 0.319D+00-0.788D+00 0.158D+01 Coeff: 0.876D-01-0.203D+00 0.319D+00-0.788D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.82D-06 MaxDP=5.78D-05 DE=-2.49D-07 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 3: E= 0.316963066494793E-01 Delta-E= -0.000000022731 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.316963066494793E-01 IErMin= 6 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-01 0.687D-01-0.108D+00 0.282D+00-0.729D+00 0.152D+01 Coeff: -0.297D-01 0.687D-01-0.108D+00 0.282D+00-0.729D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=1.61D-05 DE=-2.27D-08 OVMax= 2.33D-05 Cycle 7 Pass 1 IDiag 3: E= 0.316963054493158E-01 Delta-E= -0.000000001200 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.316963054493158E-01 IErMin= 7 ErrMin= 4.25D-07 ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-12 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-02-0.176D-01 0.279D-01-0.754D-01 0.220D+00-0.632D+00 Coeff-Com: 0.147D+01 Coeff: 0.762D-02-0.176D-01 0.279D-01-0.754D-01 0.220D+00-0.632D+00 Coeff: 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=2.73D-06 DE=-1.20D-09 OVMax= 2.65D-06 Cycle 8 Pass 1 IDiag 3: E= 0.316963053877828E-01 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.316963053877828E-01 IErMin= 8 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 9.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.524D-02-0.838D-02 0.240D-01-0.760D-01 0.253D+00 Coeff-Com: -0.796D+00 0.160D+01 Coeff: -0.227D-02 0.524D-02-0.838D-02 0.240D-01-0.760D-01 0.253D+00 Coeff: -0.796D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.11D-06 DE=-6.15D-11 OVMax= 9.25D-07 Cycle 9 Pass 1 IDiag 3: E= 0.316963053798247E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.316963053798247E-01 IErMin= 9 ErrMin= 6.25D-08 ErrMax= 6.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-03-0.214D-02 0.345D-02-0.105D-01 0.358D-01-0.131D+00 Coeff-Com: 0.483D+00-0.144D+01 0.206D+01 Coeff: 0.923D-03-0.214D-02 0.345D-02-0.105D-01 0.358D-01-0.131D+00 Coeff: 0.483D+00-0.144D+01 0.206D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=7.50D-07 DE=-7.96D-12 OVMax= 7.19D-07 Cycle 10 Pass 1 IDiag 3: E= 0.316963053781194E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.316963053781194E-01 IErMin=10 ErrMin= 1.05D-08 ErrMax= 1.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-15 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-03 0.247D-03-0.415D-03 0.154D-02-0.641D-02 0.279D-01 Coeff-Com: -0.118D+00 0.422D+00-0.805D+00 0.148D+01 Coeff: -0.107D-03 0.247D-03-0.415D-03 0.154D-02-0.641D-02 0.279D-01 Coeff: -0.118D+00 0.422D+00-0.805D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.14D-07 DE=-1.71D-12 OVMax= 1.30D-07 Cycle 11 Pass 1 IDiag 3: E= 0.316963053778920E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.49D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.316963053778920E-01 IErMin=11 ErrMin= 2.49D-09 ErrMax= 2.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-16 BMatP= 8.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-05-0.161D-04 0.349D-04-0.261D-03 0.155D-02-0.809D-02 Coeff-Com: 0.383D-01-0.151D+00 0.319D+00-0.750D+00 0.155D+01 Coeff: 0.690D-05-0.161D-04 0.349D-04-0.261D-03 0.155D-02-0.809D-02 Coeff: 0.383D-01-0.151D+00 0.319D+00-0.750D+00 0.155D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=1.52D-08 DE=-2.27D-13 OVMax= 1.43D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.316963053779E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0006 KE=-5.057112559100D+01 PE=-2.076781811476D+02 EE= 1.186495428871D+02 Leave Link 502 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.38844709D-01-3.32956924D-01 9.91825914D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793762 0.000380106 -0.000010903 2 1 -0.000362722 -0.000009097 -0.000399730 3 1 -0.000247928 0.000002026 0.000154983 4 6 0.000765146 0.000365367 0.000341128 5 1 0.000001510 -0.000005909 -0.000146780 6 6 -0.000651114 -0.001277107 -0.000867409 7 1 -0.000199525 -0.000325358 0.000521877 8 1 -0.000371032 0.000889771 0.000541388 9 6 0.000973138 0.001239907 -0.000403358 10 1 0.000316218 -0.000319205 -0.000228851 11 1 -0.000801429 -0.000973055 -0.000097149 12 6 0.000073214 -0.000356467 0.000873936 13 1 -0.000162525 0.000180638 -0.000075401 14 6 0.000008690 0.000215386 -0.000318351 15 1 0.000006868 0.000111563 0.000058162 16 1 -0.000142273 -0.000118566 0.000056458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277107 RMS 0.000502458 Leave Link 716 at Sun Oct 4 18:58:45 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001217495 RMS 0.000317299 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 = .31730D-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 7 DE= -8.36D-06 DEPred=-7.03D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 7.0786D-01 3.3250D-01 Trust test= 1.19D+00 RLast= 1.11D-01 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00335 0.00772 0.01728 0.01743 Eigenvalues --- 0.02991 0.03002 0.03008 0.03266 0.03847 Eigenvalues --- 0.04313 0.05465 0.05559 0.09609 0.09973 Eigenvalues --- 0.13145 0.13209 0.15998 0.16000 0.16003 Eigenvalues --- 0.16025 0.16059 0.16171 0.21735 0.21991 Eigenvalues --- 0.22046 0.25247 0.30262 0.32371 0.32435 Eigenvalues --- 0.32633 0.33178 0.34422 0.34538 0.35855 Eigenvalues --- 0.36025 0.36078 0.36088 0.40983 0.55078 Eigenvalues --- 0.59439 0.90294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.88914389D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -8.36D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2979974710D-01 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 1.22D-09 Info= 0 Equed=N FErr= 5.98D-08 BErr= 5.51D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.11D-07 Info= 0 Equed=N FErr= 1.32D-09 BErr= 7.17D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.59D-07 Info= 0 Equed=N FErr= 7.76D-10 BErr= 7.85D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.60D-07 Info= 0 Equed=N FErr= 3.70D-10 BErr= 8.27D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 8.65D-07 Info= 0 Equed=N FErr= 7.54D-11 BErr= 7.01D-17 RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.96202 1.58897 -1.55099 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04565667 RMS(Int)= 0.00111062 Iteration 2 RMS(Cart)= 0.00153925 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000095 ITry= 1 IFail=0 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 4.21D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04522 -0.00050 0.00091 -0.00107 -0.00016 2.04506 R2 2.03950 0.00016 -0.00049 0.00034 -0.00015 2.03936 R3 2.51550 -0.00047 0.00023 -0.00003 0.00020 2.51570 R4 2.06661 0.00010 -0.00039 0.00031 -0.00008 2.06653 R5 2.84037 -0.00118 0.00176 -0.00122 0.00054 2.84090 R6 2.10310 -0.00063 0.00127 -0.00092 0.00035 2.10345 R7 2.09687 0.00110 -0.00238 0.00203 -0.00035 2.09651 R8 2.90008 0.00015 -0.00078 0.00065 -0.00013 2.89995 R9 2.09620 0.00046 -0.00057 0.00065 0.00008 2.09629 R10 2.10645 -0.00122 0.00281 -0.00207 0.00074 2.10719 R11 2.83420 0.00062 -0.00089 0.00097 0.00008 2.83427 R12 2.06251 0.00019 -0.00035 0.00052 0.00017 2.06268 R13 2.51786 -0.00031 0.00051 -0.00032 0.00019 2.51806 R14 2.03987 -0.00008 0.00008 -0.00015 -0.00007 2.03981 R15 2.03955 0.00009 -0.00035 0.00017 -0.00018 2.03937 A1 1.97171 -0.00012 0.00035 -0.00078 -0.00043 1.97128 A2 2.16282 0.00022 -0.00065 0.00124 0.00058 2.16340 A3 2.14865 -0.00010 0.00031 -0.00045 -0.00015 2.14850 A4 2.10660 -0.00002 0.00028 -0.00055 -0.00027 2.10633 A5 2.20341 0.00008 0.00016 0.00074 0.00091 2.20432 A6 1.97313 -0.00006 -0.00044 -0.00020 -0.00063 1.97250 A7 1.89546 -0.00017 -0.00099 0.00018 -0.00081 1.89465 A8 1.89179 0.00000 0.00049 -0.00026 0.00023 1.89202 A9 2.01948 0.00025 -0.00014 0.00185 0.00172 2.02120 A10 1.83770 0.00008 -0.00027 0.00017 -0.00010 1.83760 A11 1.89429 -0.00003 0.00020 0.00051 0.00072 1.89501 A12 1.91643 -0.00014 0.00066 -0.00257 -0.00191 1.91453 A13 1.90960 0.00025 -0.00053 -0.00014 -0.00067 1.90894 A14 1.90322 0.00011 -0.00134 0.00218 0.00083 1.90405 A15 1.98275 -0.00059 0.00400 -0.00263 0.00137 1.98413 A16 1.84167 -0.00023 0.00157 -0.00154 0.00003 1.84170 A17 1.93200 0.00019 -0.00253 0.00004 -0.00249 1.92951 A18 1.88893 0.00030 -0.00133 0.00224 0.00090 1.88983 A19 2.01227 -0.00022 0.00290 -0.00133 0.00158 2.01384 A20 2.15222 0.00011 -0.00195 0.00035 -0.00160 2.15062 A21 2.11862 0.00012 -0.00095 0.00099 0.00004 2.11867 A22 2.16381 0.00003 -0.00023 0.00024 0.00001 2.16382 A23 2.15009 -0.00004 0.00015 -0.00022 -0.00006 2.15003 A24 1.96929 0.00000 0.00007 -0.00002 0.00006 1.96934 D1 -3.12993 -0.00009 0.00194 -0.00346 -0.00152 -3.13145 D2 0.00057 -0.00008 0.00259 -0.00328 -0.00069 -0.00012 D3 0.01184 -0.00021 0.00390 -0.00383 0.00008 0.01191 D4 -3.14084 -0.00021 0.00456 -0.00365 0.00090 -3.13994 D5 2.37130 -0.00004 -0.01559 -0.00214 -0.01773 2.35357 D6 -1.92393 -0.00004 -0.01616 -0.00198 -0.01814 -1.94207 D7 0.23683 -0.00004 -0.01499 -0.00425 -0.01924 0.21759 D8 -0.78066 -0.00004 -0.01498 -0.00198 -0.01695 -0.79761 D9 1.20730 -0.00003 -0.01555 -0.00182 -0.01737 1.18994 D10 -2.91512 -0.00003 -0.01438 -0.00409 -0.01847 -2.93359 D11 0.88662 -0.00004 0.01283 -0.00411 0.00872 0.89534 D12 2.89284 -0.00012 0.01367 -0.00482 0.00884 2.90169 D13 -1.28206 -0.00006 0.01366 -0.00216 0.01150 -1.27056 D14 -1.24846 0.00004 0.01406 -0.00604 0.00802 -1.24044 D15 0.75775 -0.00005 0.01490 -0.00676 0.00814 0.76590 D16 2.86604 0.00002 0.01489 -0.00409 0.01080 2.87684 D17 3.03446 0.00004 0.01391 -0.00515 0.00876 3.04322 D18 -1.24251 -0.00004 0.01475 -0.00587 0.00888 -1.23363 D19 0.86577 0.00002 0.01474 -0.00320 0.01154 0.87731 D20 -0.42304 0.00008 0.08421 -0.00065 0.08356 -0.33948 D21 2.73091 0.00004 0.08374 -0.00131 0.08243 2.81334 D22 -2.57956 0.00005 0.08390 0.00145 0.08535 -2.49421 D23 0.57439 0.00000 0.08343 0.00079 0.08422 0.65861 D24 1.69326 0.00005 0.08416 0.00199 0.08615 1.77941 D25 -1.43598 0.00001 0.08369 0.00133 0.08502 -1.35096 D26 -0.02429 0.00010 -0.00201 0.00273 0.00072 -0.02357 D27 3.11616 0.00017 -0.00252 0.00326 0.00074 3.11690 D28 3.13039 0.00006 -0.00254 0.00205 -0.00049 3.12991 D29 -0.01234 0.00012 -0.00305 0.00258 -0.00046 -0.01280 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.161938 0.001800 NO RMS Displacement 0.045622 0.001200 NO Predicted change in Energy=-1.242107D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:46 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 -2.028201 -1.046550 0.225116 2 1 0 -1.339334 -1.442127 0.960056 3 1 0 -2.865172 -1.701485 0.037576 4 6 0 -1.868157 0.123052 -0.390226 5 1 0 -2.603781 0.475738 -1.118473 6 6 0 -0.733375 1.087857 -0.186616 7 1 0 -0.381798 1.436641 -1.183475 8 1 0 -1.129649 1.993441 0.317081 9 6 0 0.471422 0.546824 0.594865 10 1 0 0.799916 -0.413160 0.146443 11 1 0 1.331600 1.245038 0.468417 12 6 0 0.212088 0.380867 2.062755 13 1 0 -0.632968 0.949036 2.455808 14 6 0 0.957193 -0.391008 2.853056 15 1 0 1.794551 -0.977968 2.507432 16 1 0 0.783610 -0.492773 3.913319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082200 0.000000 3 H 1.079181 1.801782 0.000000 4 C 1.331250 2.133705 2.122732 0.000000 5 H 2.110422 3.097953 2.478926 1.093560 0.000000 6 C 2.530176 2.843037 3.517847 1.503341 2.177491 7 H 3.295605 3.714688 4.184012 2.136358 2.421729 8 H 3.171340 3.501502 4.091778 2.131674 2.556815 9 C 2.987251 2.714430 4.061813 2.573639 3.521002 10 H 2.899245 2.509408 3.886452 2.773833 3.738356 11 H 4.074167 3.820531 5.145923 3.497795 4.312455 12 C 3.230067 2.635558 4.231675 3.226609 4.249509 13 H 3.302276 2.907557 4.225618 3.210585 4.108966 14 C 4.030929 3.156317 4.924912 4.331944 5.404149 15 H 4.452764 3.525770 5.323221 4.798343 5.882667 16 H 4.670738 3.758980 5.458569 5.092309 6.142586 6 7 8 9 10 6 C 0.000000 7 H 1.113097 0.000000 8 H 1.109427 1.766628 0.000000 9 C 1.534589 2.163851 2.175613 0.000000 10 H 2.171396 2.566495 3.089348 1.109306 0.000000 11 H 2.172072 2.387717 2.576967 1.115078 1.770869 12 C 2.540355 3.464876 2.729108 1.499832 2.155985 13 H 2.647973 3.680384 2.431385 2.201036 3.040050 14 C 3.779506 4.628907 4.058532 2.492976 2.711269 15 H 4.232722 4.918295 4.709337 2.780931 2.623466 16 H 4.648559 5.572981 4.772290 3.491470 3.767752 11 12 13 14 15 11 H 0.000000 12 C 2.131199 0.000000 13 H 2.810137 1.091525 0.000000 14 C 2.916047 1.332497 2.117106 0.000000 15 H 3.051829 2.132688 3.099815 1.079419 0.000000 16 H 3.897130 2.124728 2.491955 1.079187 1.798314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.21D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498012 1.368075 -0.153641 2 1 0 0.483352 1.671525 -0.376215 3 1 0 2.195652 2.191349 -0.165910 4 6 0 1.858579 0.113439 0.107330 5 1 0 2.899593 -0.132135 0.335053 6 6 0 0.951049 -1.084585 0.141452 7 1 0 1.442467 -1.917045 -0.410365 8 1 0 0.873177 -1.435244 1.191119 9 6 0 -0.453836 -0.875200 -0.439427 10 1 0 -0.370791 -0.428773 -1.451537 11 1 0 -0.937973 -1.868322 -0.590155 12 6 0 -1.347898 -0.043310 0.431267 13 1 0 -1.044093 0.032415 1.476922 14 6 0 -2.448569 0.559231 -0.017082 15 1 0 -2.781986 0.520864 -1.042999 16 1 0 -3.103422 1.139468 0.614693 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1898726 2.2482740 1.8051751 Leave Link 202 at Sun Oct 4 18:58:46 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= 104.430244933 ECS= 2.821856956 EG= 0.286914626 EHC= 0.000478814 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.539495328 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5384388657 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 Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999978 0.005904 -0.001107 0.002881 Ang= 0.76 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.361919125883503E-01 DIIS: error= 5.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.361919125883503E-01 IErMin= 1 ErrMin= 5.29D-03 ErrMax= 5.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-04 BMatP= 6.93D-04 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.29D-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=1.75D-03 MaxDP=1.75D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.329336742903195E-01 Delta-E= -0.003258238298 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.329336742903195E-01 IErMin= 2 ErrMin= 2.69D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 6.93D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 Coeff-Com: -0.891D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.867D+00 0.187D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.73D-03 MaxDP=1.69D-02 DE=-3.26D-03 OVMax= 1.51D-02 Cycle 3 Pass 1 IDiag 3: E= 0.317192010756457E-01 Delta-E= -0.001214473215 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317192010756457E-01 IErMin= 3 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.512D+00-0.118D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.511D+00-0.118D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=2.76D-03 DE=-1.21D-03 OVMax= 3.87D-03 Cycle 4 Pass 1 IDiag 3: E= 0.316827628392673E-01 Delta-E= -0.000036438236 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.316827628392673E-01 IErMin= 4 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D+00 0.531D+00-0.821D+00 0.152D+01 Coeff: -0.228D+00 0.531D+00-0.821D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=2.84D-04 DE=-3.64D-05 OVMax= 7.15D-04 Cycle 5 Pass 1 IDiag 3: E= 0.316818507165806E-01 Delta-E= -0.000000912123 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.316818507165806E-01 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-01-0.182D+00 0.288D+00-0.724D+00 0.154D+01 Coeff: 0.778D-01-0.182D+00 0.288D+00-0.724D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.12D-04 DE=-9.12D-07 OVMax= 2.03D-04 Cycle 6 Pass 1 IDiag 3: E= 0.316817715027753E-01 Delta-E= -0.000000079214 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.316817715027753E-01 IErMin= 6 ErrMin= 4.54D-06 ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-10 BMatP= 9.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.399D-01-0.645D-01 0.184D+00-0.596D+00 0.145D+01 Coeff: -0.171D-01 0.399D-01-0.645D-01 0.184D+00-0.596D+00 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=3.24D-05 DE=-7.92D-08 OVMax= 4.16D-05 Cycle 7 Pass 1 IDiag 3: E= 0.316817670303351E-01 Delta-E= -0.000000004472 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.316817670303351E-01 IErMin= 7 ErrMin= 9.56D-07 ErrMax= 9.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 5.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.497D-02 0.850D-02-0.308D-01 0.141D+00-0.532D+00 Coeff-Com: 0.142D+01 Coeff: 0.211D-02-0.497D-02 0.850D-02-0.308D-01 0.141D+00-0.532D+00 Coeff: 0.142D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=5.67D-06 DE=-4.47D-09 OVMax= 5.72D-06 Cycle 8 Pass 1 IDiag 3: E= 0.316817668754368E-01 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.316817668754368E-01 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-13 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.505D-03-0.100D-02 0.554D-02-0.325D-01 0.145D+00 Coeff-Com: -0.510D+00 0.139D+01 Coeff: -0.212D-03 0.505D-03-0.100D-02 0.554D-02-0.325D-01 0.145D+00 Coeff: -0.510D+00 0.139D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=6.11D-07 DE=-1.55D-10 OVMax= 6.85D-07 Cycle 9 Pass 1 IDiag 3: E= 0.316817668699514E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.316817668699514E-01 IErMin= 9 ErrMin= 5.02D-08 ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 9.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-04-0.211D-03 0.483D-03-0.339D-02 0.216D-01-0.101D+00 Coeff-Com: 0.373D+00-0.120D+01 0.191D+01 Coeff: 0.875D-04-0.211D-03 0.483D-03-0.339D-02 0.216D-01-0.101D+00 Coeff: 0.373D+00-0.120D+01 0.191D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=4.08D-07 DE=-5.49D-12 OVMax= 3.75D-07 Cycle 10 Pass 1 IDiag 3: E= 0.316817668687577E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.316817668687577E-01 IErMin=10 ErrMin= 1.86D-08 ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 1.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-04 0.363D-04-0.138D-03 0.151D-02-0.107D-01 0.520D-01 Coeff-Com: -0.198D+00 0.672D+00-0.141D+01 0.189D+01 Coeff: -0.139D-04 0.363D-04-0.138D-03 0.151D-02-0.107D-01 0.520D-01 Coeff: -0.198D+00 0.672D+00-0.141D+01 0.189D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=2.06D-07 DE=-1.19D-12 OVMax= 1.89D-07 Cycle 11 Pass 1 IDiag 3: E= 0.316817668685587E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.33D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.316817668685587E-01 IErMin=11 ErrMin= 4.33D-09 ErrMax= 4.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-16 BMatP= 1.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-05-0.162D-04 0.645D-04-0.730D-03 0.521D-02-0.252D-01 Coeff-Com: 0.962D-01-0.330D+00 0.730D+00-0.117D+01 0.169D+01 Coeff: 0.620D-05-0.162D-04 0.645D-04-0.730D-03 0.521D-02-0.252D-01 Coeff: 0.962D-01-0.330D+00 0.730D+00-0.117D+01 0.169D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=3.70D-08 DE=-1.99D-13 OVMax= 3.73D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.316817668686E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0006 KE=-5.057260618730D+01 PE=-2.074884149474D+02 EE= 1.185542640359D+02 Leave Link 502 at Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.42577711D-01-3.28905546D-01 9.76201254D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967140 0.000492637 -0.000106711 2 1 -0.000377974 0.000045791 -0.000393380 3 1 -0.000303176 -0.000012634 0.000159579 4 6 0.000997214 0.000337659 0.000493586 5 1 -0.000034033 0.000016339 -0.000163897 6 6 -0.000701293 -0.001319148 -0.000855517 7 1 -0.000184754 -0.000372680 0.000600983 8 1 -0.000465622 0.001009466 0.000533917 9 6 0.000977375 0.001210067 -0.000453705 10 1 0.000392457 -0.000379939 -0.000188309 11 1 -0.001060231 -0.001068427 -0.000195485 12 6 0.000129377 -0.000329392 0.000903802 13 1 -0.000118763 0.000160001 -0.000098313 14 6 -0.000070005 0.000235973 -0.000371621 15 1 0.000009366 0.000131655 0.000055400 16 1 -0.000157078 -0.000157369 0.000079672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319148 RMS 0.000550293 Leave Link 716 at Sun Oct 4 18:58:46 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001506085 RMS 0.000367792 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 = .36779D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.45D-05 DEPred=-1.24D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 7.0786D-01 6.4063D-01 Trust test= 1.17D+00 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00338 0.00787 0.01732 0.01744 Eigenvalues --- 0.02970 0.03001 0.03014 0.03219 0.03851 Eigenvalues --- 0.04316 0.05466 0.05553 0.09634 0.09977 Eigenvalues --- 0.13152 0.13513 0.15983 0.16000 0.16002 Eigenvalues --- 0.16013 0.16065 0.16136 0.21316 0.21996 Eigenvalues --- 0.22083 0.25247 0.30242 0.32378 0.32440 Eigenvalues --- 0.32630 0.33221 0.34408 0.34599 0.35848 Eigenvalues --- 0.36024 0.36082 0.36116 0.39857 0.54288 Eigenvalues --- 0.59434 0.90506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.95439161D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.45D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3232468763D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 7.87D-10 Info= 0 Equed=N FErr= 2.08D-07 BErr= 6.41D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.14D-08 Info= 0 Equed=N FErr= 2.32D-08 BErr= 6.89D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.79D-08 Info= 0 Equed=N FErr= 1.49D-08 BErr= 4.41D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.21D-08 Info= 0 Equed=N FErr= 4.46D-09 BErr= 6.20D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.00D-07 Info= 0 Equed=N FErr= 5.46D-10 BErr= 3.72D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.48D-07 Info= 0 Equed=N FErr= 1.36D-10 BErr= 7.04D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 7.98D-03 Info= 0 Equed=N FErr= 7.50D-15 BErr= 4.52D-17 RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.45717 -1.45717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06647709 RMS(Int)= 0.00224749 Iteration 2 RMS(Cart)= 0.00310356 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 ITry= 1 IFail=0 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 6.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04506 -0.00052 -0.00023 -0.00054 -0.00076 2.04430 R2 2.03936 0.00022 -0.00021 0.00038 0.00017 2.03952 R3 2.51570 -0.00065 0.00029 -0.00029 0.00000 2.51570 R4 2.06653 0.00014 -0.00012 0.00034 0.00022 2.06675 R5 2.84090 -0.00151 0.00078 -0.00141 -0.00063 2.84028 R6 2.10345 -0.00071 0.00050 -0.00071 -0.00020 2.10325 R7 2.09651 0.00123 -0.00051 0.00149 0.00098 2.09749 R8 2.89995 0.00001 -0.00019 -0.00006 -0.00025 2.89970 R9 2.09629 0.00052 0.00012 0.00058 0.00070 2.09698 R10 2.10719 -0.00146 0.00108 -0.00202 -0.00094 2.10625 R11 2.83427 0.00059 0.00011 0.00042 0.00053 2.83480 R12 2.06268 0.00014 0.00025 0.00000 0.00025 2.06294 R13 2.51806 -0.00038 0.00028 -0.00023 0.00004 2.51810 R14 2.03981 -0.00008 -0.00010 -0.00006 -0.00016 2.03965 R15 2.03937 0.00012 -0.00026 0.00021 -0.00005 2.03931 A1 1.97128 -0.00010 -0.00063 -0.00022 -0.00085 1.97042 A2 2.16340 0.00019 0.00085 0.00041 0.00126 2.16466 A3 2.14850 -0.00009 -0.00022 -0.00018 -0.00040 2.14810 A4 2.10633 0.00005 -0.00039 -0.00010 -0.00049 2.10583 A5 2.20432 -0.00005 0.00132 -0.00012 0.00120 2.20552 A6 1.97250 0.00001 -0.00092 0.00023 -0.00069 1.97181 A7 1.89465 -0.00007 -0.00119 0.00006 -0.00113 1.89352 A8 1.89202 0.00005 0.00033 0.00033 0.00067 1.89269 A9 2.02120 -0.00002 0.00250 -0.00054 0.00196 2.02316 A10 1.83760 0.00004 -0.00014 0.00015 0.00001 1.83761 A11 1.89501 -0.00001 0.00105 -0.00054 0.00051 1.89552 A12 1.91453 0.00003 -0.00278 0.00059 -0.00218 1.91234 A13 1.90894 0.00034 -0.00097 0.00121 0.00024 1.90918 A14 1.90405 -0.00001 0.00121 -0.00079 0.00041 1.90446 A15 1.98413 -0.00061 0.00200 -0.00107 0.00092 1.98505 A16 1.84170 -0.00024 0.00004 -0.00093 -0.00088 1.84081 A17 1.92951 0.00014 -0.00363 -0.00039 -0.00402 1.92549 A18 1.88983 0.00040 0.00131 0.00197 0.00328 1.89311 A19 2.01384 -0.00024 0.00230 -0.00072 0.00157 2.01542 A20 2.15062 0.00014 -0.00234 0.00038 -0.00196 2.14866 A21 2.11867 0.00010 0.00006 0.00036 0.00042 2.11908 A22 2.16382 0.00002 0.00001 0.00001 0.00002 2.16384 A23 2.15003 -0.00003 -0.00009 -0.00001 -0.00010 2.14992 A24 1.96934 0.00001 0.00008 0.00000 0.00008 1.96943 D1 -3.13145 -0.00006 -0.00221 -0.00093 -0.00314 -3.13458 D2 -0.00012 -0.00005 -0.00101 -0.00018 -0.00119 -0.00131 D3 0.01191 -0.00023 0.00011 -0.00280 -0.00269 0.00923 D4 -3.13994 -0.00022 0.00131 -0.00206 -0.00074 -3.14068 D5 2.35357 -0.00010 -0.02583 -0.00504 -0.03087 2.32270 D6 -1.94207 -0.00006 -0.02643 -0.00467 -0.03110 -1.97316 D7 0.21759 -0.00001 -0.02804 -0.00400 -0.03204 0.18556 D8 -0.79761 -0.00009 -0.02470 -0.00434 -0.02905 -0.82666 D9 1.18994 -0.00005 -0.02531 -0.00397 -0.02928 1.16066 D10 -2.93359 0.00000 -0.02691 -0.00331 -0.03022 -2.96381 D11 0.89534 -0.00005 0.01271 -0.00630 0.00641 0.90176 D12 2.90169 -0.00016 0.01289 -0.00717 0.00571 2.90740 D13 -1.27056 -0.00005 0.01676 -0.00594 0.01083 -1.25973 D14 -1.24044 0.00006 0.01169 -0.00557 0.00611 -1.23433 D15 0.76590 -0.00004 0.01186 -0.00645 0.00541 0.77131 D16 2.87684 0.00006 0.01574 -0.00521 0.01052 2.88736 D17 3.04322 0.00001 0.01276 -0.00577 0.00699 3.05021 D18 -1.23363 -0.00009 0.01294 -0.00665 0.00629 -1.22734 D19 0.87731 0.00001 0.01681 -0.00541 0.01140 0.88871 D20 -0.33948 0.00013 0.12176 0.00138 0.12314 -0.21634 D21 2.81334 0.00007 0.12011 -0.00055 0.11956 2.93289 D22 -2.49421 0.00002 0.12437 0.00088 0.12525 -2.36897 D23 0.65861 -0.00004 0.12272 -0.00105 0.12166 0.78027 D24 1.77941 0.00001 0.12554 0.00108 0.12662 1.90603 D25 -1.35096 -0.00006 0.12389 -0.00086 0.12304 -1.22792 D26 -0.02357 0.00013 0.00105 0.00311 0.00416 -0.01941 D27 3.11690 0.00021 0.00108 0.00364 0.00472 3.12163 D28 3.12991 0.00007 -0.00071 0.00107 0.00036 3.13027 D29 -0.01280 0.00014 -0.00068 0.00160 0.00092 -0.01188 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.250855 0.001800 NO RMS Displacement 0.066445 0.001200 NO Predicted change in Energy=-1.599787D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:46 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 -2.056370 -1.037007 0.197646 2 1 0 -1.363839 -1.466602 0.909075 3 1 0 -2.910646 -1.669041 0.009054 4 6 0 -1.882454 0.144259 -0.391079 5 1 0 -2.622534 0.529154 -1.098372 6 6 0 -0.725212 1.080945 -0.185040 7 1 0 -0.364901 1.421391 -1.181543 8 1 0 -1.099689 1.996153 0.319082 9 6 0 0.465796 0.513366 0.598484 10 1 0 0.777632 -0.451222 0.147146 11 1 0 1.339885 1.194352 0.477993 12 6 0 0.196941 0.340042 2.064094 13 1 0 -0.709318 0.822222 2.435464 14 6 0 1.001999 -0.344486 2.875827 15 1 0 1.901526 -0.845222 2.551669 16 1 0 0.819130 -0.454882 3.933634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081795 0.000000 3 H 1.079269 1.801008 0.000000 4 C 1.331253 2.134065 2.122579 0.000000 5 H 2.110229 3.097935 2.478197 1.093676 0.000000 6 C 2.530643 2.845159 3.517985 1.503011 2.176805 7 H 3.287393 3.702576 4.177214 2.135151 2.428974 8 H 3.182773 3.522576 4.099918 2.132266 2.545647 9 C 2.987582 2.713726 4.063335 2.574830 3.523826 10 H 2.894350 2.489464 3.886586 2.778549 3.751477 11 H 4.073341 3.817936 5.146449 3.498778 4.316038 12 C 3.233775 2.652182 4.232813 3.223365 4.241037 13 H 3.206105 2.827893 4.115787 3.134521 4.029179 14 C 4.123816 3.274821 5.028084 4.385387 5.449289 15 H 4.609029 3.707673 5.504596 4.894623 5.973176 16 H 4.750260 3.864827 5.548670 5.134263 6.175311 6 7 8 9 10 6 C 0.000000 7 H 1.112990 0.000000 8 H 1.109944 1.766958 0.000000 9 C 1.534456 2.164039 2.174273 0.000000 10 H 2.171732 2.564659 3.089261 1.109674 0.000000 11 H 2.171888 2.389959 2.572869 1.114581 1.770170 12 C 2.541241 3.466863 2.732950 1.500112 2.153599 13 H 2.633293 3.682441 2.451444 2.202449 3.011491 14 C 3.792627 4.631306 4.053718 2.491930 2.739970 15 H 4.254344 4.920477 4.697355 2.778851 2.683301 16 H 4.659102 5.575604 4.770160 3.490784 3.786716 11 12 13 14 15 11 H 0.000000 12 C 2.133514 0.000000 13 H 2.858217 1.091659 0.000000 14 C 2.869111 1.332520 2.117483 0.000000 15 H 2.962335 2.132649 3.100061 1.079335 0.000000 16 H 3.864273 2.124665 2.492320 1.079158 1.798270 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= 3.01D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548776 1.343831 -0.177958 2 1 0 0.550220 1.667931 -0.438972 3 1 0 2.266945 2.149443 -0.184740 4 6 0 1.869982 0.086642 0.119589 5 1 0 2.897810 -0.179013 0.382503 6 6 0 0.933931 -1.088896 0.150611 7 1 0 1.409469 -1.933316 -0.396713 8 1 0 0.841013 -1.436156 1.200731 9 6 0 -0.463160 -0.849482 -0.437076 10 1 0 -0.365750 -0.413126 -1.452695 11 1 0 -0.971047 -1.830891 -0.582603 12 6 0 -1.338569 0.016103 0.420103 13 1 0 -0.973876 0.195302 1.433319 14 6 0 -2.490848 0.533058 -0.004893 15 1 0 -2.885249 0.391145 -0.999515 16 1 0 -3.130202 1.141141 0.616430 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3510400 2.1985127 1.7847021 Leave Link 202 at Sun Oct 4 18:58:46 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= 104.313363574 ECS= 2.821840250 EG= 0.286892023 EHC= 0.000478810 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.422574657 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4215181947 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 Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 0.007711 -0.000967 0.004804 Ang= 1.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.410999786092248E-01 DIIS: error= 7.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.410999786092248E-01 IErMin= 1 ErrMin= 7.42D-03 ErrMax= 7.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.42D-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=2.53D-03 MaxDP=2.51D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.342730640057312E-01 Delta-E= -0.006826914603 Rises=F Damp=F DIIS: error= 3.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.342730640057312E-01 IErMin= 2 ErrMin= 3.78D-03 ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 Coeff-Com: -0.890D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.856D+00 0.186D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=2.38D-02 DE=-6.83D-03 OVMax= 2.26D-02 Cycle 3 Pass 1 IDiag 3: E= 0.317365781403396E-01 Delta-E= -0.002536485865 Rises=F Damp=F DIIS: error= 4.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317365781403396E-01 IErMin= 3 ErrMin= 4.71D-04 ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03 Coeff-Com: 0.505D+00-0.118D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.503D+00-0.117D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=3.80D-03 DE=-2.54D-03 OVMax= 5.42D-03 Cycle 4 Pass 1 IDiag 3: E= 0.316571663997252E-01 Delta-E= -0.000079411741 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.316571663997252E-01 IErMin= 4 ErrMin= 7.09D-05 ErrMax= 7.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D+00 0.468D+00-0.739D+00 0.147D+01 Coeff: -0.199D+00 0.468D+00-0.739D+00 0.147D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.68D-05 MaxDP=3.79D-04 DE=-7.94D-05 OVMax= 9.18D-04 Cycle 5 Pass 1 IDiag 3: E= 0.316551534135669E-01 Delta-E= -0.000002012986 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.316551534135669E-01 IErMin= 5 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.667D-01-0.157D+00 0.257D+00-0.714D+00 0.155D+01 Coeff: 0.667D-01-0.157D+00 0.257D+00-0.714D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=1.81D-04 DE=-2.01D-06 OVMax= 3.02D-04 Cycle 6 Pass 1 IDiag 3: E= 0.316549604083889E-01 Delta-E= -0.000000193005 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.316549604083889E-01 IErMin= 6 ErrMin= 6.69D-06 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.354D-01-0.590D-01 0.186D+00-0.608D+00 0.146D+01 Coeff: -0.150D-01 0.354D-01-0.590D-01 0.186D+00-0.608D+00 0.146D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=5.26D-05 DE=-1.93D-07 OVMax= 7.70D-05 Cycle 7 Pass 1 IDiag 3: E= 0.316549490360671E-01 Delta-E= -0.000000011372 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.316549490360671E-01 IErMin= 7 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.425D-02 0.774D-02-0.321D-01 0.149D+00-0.557D+00 Coeff-Com: 0.143D+01 Coeff: 0.179D-02-0.425D-02 0.774D-02-0.321D-01 0.149D+00-0.557D+00 Coeff: 0.143D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=9.21D-06 DE=-1.14D-08 OVMax= 9.78D-06 Cycle 8 Pass 1 IDiag 3: E= 0.316549486159943E-01 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.316549486159943E-01 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.387D-03-0.874D-03 0.546D-02-0.318D-01 0.141D+00 Coeff-Com: -0.487D+00 0.137D+01 Coeff: -0.161D-03 0.387D-03-0.874D-03 0.546D-02-0.318D-01 0.141D+00 Coeff: -0.487D+00 0.137D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=1.34D-06 DE=-4.20D-10 OVMax= 1.21D-06 Cycle 9 Pass 1 IDiag 3: E= 0.316549486030908E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.316549486030908E-01 IErMin= 9 ErrMin= 8.98D-08 ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-05 0.998D-05 0.120D-03-0.197D-02 0.146D-01-0.724D-01 Coeff-Com: 0.274D+00-0.938D+00 0.172D+01 Coeff: -0.639D-05 0.998D-05 0.120D-03-0.197D-02 0.146D-01-0.724D-01 Coeff: 0.274D+00-0.938D+00 0.172D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=7.12D-07 DE=-1.29D-11 OVMax= 6.28D-07 Cycle 10 Pass 1 IDiag 3: E= 0.316549486014424E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.316549486014424E-01 IErMin=10 ErrMin= 2.49D-08 ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-14 BMatP= 2.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-05 0.170D-04-0.108D-03 0.126D-02-0.887D-02 0.431D-01 Coeff-Com: -0.163D+00 0.574D+00-0.131D+01 0.186D+01 Coeff: -0.604D-05 0.170D-04-0.108D-03 0.126D-02-0.887D-02 0.431D-01 Coeff: -0.163D+00 0.574D+00-0.131D+01 0.186D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=3.09D-07 DE=-1.65D-12 OVMax= 2.95D-07 Cycle 11 Pass 1 IDiag 3: E= 0.316549486014424E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.55D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.316549486014424E-01 IErMin=11 ErrMin= 4.55D-09 ErrMax= 4.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-15 BMatP= 2.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D-06-0.236D-05 0.457D-04-0.629D-03 0.454D-02-0.223D-01 Coeff-Com: 0.848D-01-0.302D+00 0.722D+00-0.120D+01 0.171D+01 Coeff: 0.380D-06-0.236D-05 0.457D-04-0.629D-03 0.454D-02-0.223D-01 Coeff: 0.848D-01-0.302D+00 0.722D+00-0.120D+01 0.171D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.55D-09 MaxDP=7.04D-08 DE= 0.00D+00 OVMax= 6.46D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.316549486014E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0006 KE=-5.057496713032D+01 PE=-2.072480905661D+02 EE= 1.184331944503D+02 Leave Link 502 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.47440526D-01-3.21106725D-01 8.51129579D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898168 0.000442590 -0.000166171 2 1 -0.000313640 0.000085062 -0.000291766 3 1 -0.000282226 -0.000025581 0.000119411 4 6 0.000970303 0.000240992 0.000496212 5 1 -0.000079256 0.000043327 -0.000121518 6 6 -0.000641662 -0.001039673 -0.000652311 7 1 -0.000130708 -0.000314438 0.000526612 8 1 -0.000425840 0.000860169 0.000392159 9 6 0.000852758 0.000976026 -0.000347374 10 1 0.000361687 -0.000375896 -0.000092913 11 1 -0.001032105 -0.000917532 -0.000282209 12 6 0.000144220 -0.000260257 0.000739026 13 1 -0.000058919 0.000126014 -0.000112466 14 6 -0.000150364 0.000192425 -0.000333765 15 1 0.000019973 0.000133153 0.000044183 16 1 -0.000132390 -0.000166382 0.000082889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039673 RMS 0.000477593 Leave Link 716 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001413861 RMS 0.000336525 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 = .33653D-03 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= -2.68D-05 DEPred=-1.60D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.0774D+00 9.3617D-01 Trust test= 1.68D+00 RLast= 3.12D-01 DXMaxT set to 9.36D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00339 0.00808 0.01733 0.01744 Eigenvalues --- 0.02904 0.03000 0.03054 0.03132 0.03846 Eigenvalues --- 0.04321 0.05459 0.05533 0.09659 0.09995 Eigenvalues --- 0.13102 0.14184 0.15818 0.16000 0.16001 Eigenvalues --- 0.16014 0.16078 0.16109 0.20513 0.22007 Eigenvalues --- 0.22230 0.25513 0.30204 0.32403 0.32463 Eigenvalues --- 0.32632 0.33174 0.34363 0.34666 0.35837 Eigenvalues --- 0.36021 0.36082 0.36162 0.37988 0.51806 Eigenvalues --- 0.59425 0.78288 Eigenvalue 1 is 8.25D-05 Eigenvector: D24 D22 D20 D25 D23 1 0.40419 0.40080 0.39474 0.39259 0.38920 D21 D7 D6 D5 D10 1 0.38313 -0.10637 -0.10506 -0.10417 -0.10040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.12566916D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -2.68D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5549489985D-01 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 1.01D-10 Info= 0 Equed=N FErr= 2.34D-06 BErr= 7.92D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.50D-09 Info= 0 Equed=N FErr= 2.72D-07 BErr= 3.72D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.61D-09 Info= 0 Equed=N FErr= 6.23D-08 BErr= 6.82D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.27D-09 Info= 0 Equed=N FErr= 3.58D-08 BErr= 7.37D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.22D-07 Info= 0 Equed=N FErr= 1.63D-09 BErr= 5.73D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.34D-07 Info= 0 Equed=N FErr= 1.09D-09 BErr= 3.78D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 7.44D-07 Info= 0 Equed=N FErr= 2.05D-10 BErr= 5.15D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 6.88D-03 Info= 0 Equed=N FErr= 2.06D-14 BErr= 1.05D-16 Old DIIS coefficients: 3.67639 -2.67639 0.00000 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11300363 RMS(Int)= 0.02828331 Iteration 2 RMS(Cart)= 0.04827897 RMS(Int)= 0.00128562 Iteration 3 RMS(Cart)= 0.00184458 RMS(Int)= 0.00001164 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001157 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001157 ITry= 1 IFail=0 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 9.36D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04430 -0.00043 -0.00153 -0.00051 -0.00203 2.04226 R2 2.03952 0.00022 0.00033 0.00041 0.00074 2.04026 R3 2.51570 -0.00063 0.00001 -0.00017 -0.00016 2.51554 R4 2.06675 0.00015 0.00044 0.00041 0.00085 2.06760 R5 2.84028 -0.00141 -0.00125 -0.00119 -0.00244 2.83784 R6 2.10325 -0.00061 -0.00040 -0.00037 -0.00077 2.10247 R7 2.09749 0.00103 0.00196 0.00089 0.00285 2.10034 R8 2.89970 -0.00004 -0.00050 0.00003 -0.00047 2.89923 R9 2.09698 0.00047 0.00139 0.00069 0.00208 2.09906 R10 2.10625 -0.00134 -0.00188 -0.00170 -0.00357 2.10268 R11 2.83480 0.00044 0.00106 0.00016 0.00122 2.83602 R12 2.06294 0.00007 0.00051 -0.00007 0.00044 2.06338 R13 2.51810 -0.00037 0.00009 -0.00023 -0.00014 2.51796 R14 2.03965 -0.00006 -0.00032 -0.00002 -0.00034 2.03930 R15 2.03931 0.00012 -0.00011 0.00017 0.00006 2.03937 A1 1.97042 -0.00006 -0.00171 -0.00025 -0.00196 1.96846 A2 2.16466 0.00013 0.00251 0.00057 0.00308 2.16774 A3 2.14810 -0.00007 -0.00081 -0.00031 -0.00112 2.14698 A4 2.10583 0.00007 -0.00099 -0.00034 -0.00133 2.10450 A5 2.20552 -0.00012 0.00240 0.00028 0.00267 2.20819 A6 1.97181 0.00005 -0.00139 0.00007 -0.00132 1.97049 A7 1.89352 0.00001 -0.00226 -0.00009 -0.00236 1.89116 A8 1.89269 0.00005 0.00133 0.00023 0.00157 1.89426 A9 2.02316 -0.00019 0.00393 -0.00005 0.00388 2.02704 A10 1.83761 0.00000 0.00001 -0.00010 -0.00009 1.83751 A11 1.89552 0.00000 0.00102 -0.00004 0.00099 1.89651 A12 1.91234 0.00013 -0.00437 0.00004 -0.00433 1.90801 A13 1.90918 0.00039 0.00048 0.00147 0.00193 1.91111 A14 1.90446 -0.00010 0.00081 -0.00081 -0.00004 1.90442 A15 1.98505 -0.00058 0.00184 -0.00126 0.00055 1.98560 A16 1.84081 -0.00021 -0.00177 -0.00093 -0.00267 1.83814 A17 1.92549 0.00006 -0.00804 -0.00278 -0.01081 1.91468 A18 1.89311 0.00046 0.00656 0.00437 0.01093 1.90404 A19 2.01542 -0.00025 0.00315 -0.00053 0.00260 2.01801 A20 2.14866 0.00019 -0.00392 0.00019 -0.00375 2.14491 A21 2.11908 0.00007 0.00083 0.00036 0.00117 2.12025 A22 2.16384 0.00001 0.00004 -0.00000 0.00004 2.16388 A23 2.14992 -0.00002 -0.00021 -0.00003 -0.00024 2.14968 A24 1.96943 0.00001 0.00017 0.00003 0.00020 1.96962 D1 -3.13458 -0.00003 -0.00627 -0.00053 -0.00681 -3.14139 D2 -0.00131 -0.00002 -0.00238 0.00083 -0.00154 -0.00285 D3 0.00923 -0.00019 -0.00537 -0.00165 -0.00703 0.00220 D4 -3.14068 -0.00018 -0.00148 -0.00029 -0.00177 3.14074 D5 2.32270 -0.00012 -0.06174 -0.01993 -0.08166 2.24104 D6 -1.97316 -0.00008 -0.06220 -0.01998 -0.08218 -2.05534 D7 0.18556 0.00000 -0.06407 -0.01977 -0.08384 0.10171 D8 -0.82666 -0.00011 -0.05810 -0.01865 -0.07675 -0.90341 D9 1.16066 -0.00007 -0.05856 -0.01870 -0.07726 1.08339 D10 -2.96381 0.00001 -0.06044 -0.01850 -0.07893 -3.04274 D11 0.90176 -0.00007 0.01283 -0.00959 0.00324 0.90500 D12 2.90740 -0.00016 0.01143 -0.01035 0.00109 2.90849 D13 -1.25973 -0.00003 0.02165 -0.00617 0.01549 -1.24424 D14 -1.23433 0.00005 0.01223 -0.00941 0.00282 -1.23151 D15 0.77131 -0.00005 0.01083 -0.01016 0.00066 0.77197 D16 2.88736 0.00009 0.02105 -0.00598 0.01507 2.90243 D17 3.05021 -0.00003 0.01398 -0.00929 0.00469 3.05490 D18 -1.22734 -0.00012 0.01258 -0.01004 0.00254 -1.22480 D19 0.88871 0.00001 0.02280 -0.00586 0.01694 0.90566 D20 -0.21634 0.00014 0.24628 0.04533 0.29160 0.07525 D21 2.93289 0.00008 0.23911 0.04251 0.28162 -3.06867 D22 -2.36897 0.00001 0.25049 0.04646 0.29693 -2.07203 D23 0.78027 -0.00005 0.24333 0.04365 0.28695 1.06722 D24 1.90603 -0.00003 0.25324 0.04662 0.29989 2.20592 D25 -1.22792 -0.00009 0.24608 0.04380 0.28991 -0.93801 D26 -0.01941 0.00014 0.00831 0.00545 0.01376 -0.00565 D27 3.12163 0.00020 0.00944 0.00488 0.01432 3.13595 D28 3.13027 0.00008 0.00072 0.00248 0.00320 3.13347 D29 -0.01188 0.00013 0.00185 0.00191 0.00376 -0.00812 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.655255 0.001800 NO RMS Displacement 0.157212 0.001200 NO Predicted change in Energy=-3.841492D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:47 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 -2.115324 -1.018040 0.126104 2 1 0 -1.413021 -1.533711 0.765484 3 1 0 -3.009360 -1.593195 -0.062477 4 6 0 -1.912423 0.194983 -0.383222 5 1 0 -2.665385 0.662325 -1.024902 6 6 0 -0.704399 1.061941 -0.172927 7 1 0 -0.330025 1.388648 -1.168387 8 1 0 -1.023893 1.994540 0.340400 9 6 0 0.456301 0.427032 0.603898 10 1 0 0.718669 -0.550119 0.145467 11 1 0 1.363529 1.060287 0.485549 12 6 0 0.175084 0.240629 2.066240 13 1 0 -0.833474 0.504906 2.390579 14 6 0 1.084287 -0.218680 2.925191 15 1 0 2.088945 -0.498476 2.647793 16 1 0 0.888436 -0.349648 3.978349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080719 0.000000 3 H 1.079661 1.799266 0.000000 4 C 1.331167 2.134787 2.122199 0.000000 5 H 2.109741 3.097818 2.476278 1.094127 0.000000 6 C 2.531096 2.849591 3.517782 1.501719 2.175091 7 H 3.264222 3.667822 4.158517 2.131972 2.449907 8 H 3.211351 3.575006 4.120222 2.133429 2.516613 9 C 2.988272 2.713851 4.066470 2.576647 3.528920 10 H 2.872427 2.428163 3.876783 2.785200 3.780424 11 H 4.068299 3.810042 5.144264 3.497910 4.321109 12 C 3.254895 2.713361 4.246767 3.218639 4.219153 13 H 3.015021 2.670724 3.892813 2.992350 3.878942 14 C 4.325664 3.553897 5.251038 4.482966 5.517195 15 H 4.929983 4.108352 5.876792 5.067433 6.118807 16 H 4.930427 4.125676 5.750434 5.211980 6.219827 6 7 8 9 10 6 C 0.000000 7 H 1.112580 0.000000 8 H 1.111451 1.767766 0.000000 9 C 1.534207 2.164257 2.171978 0.000000 10 H 2.173760 2.566084 3.090277 1.110774 0.000000 11 H 2.170235 2.389864 2.567816 1.112691 1.767741 12 C 2.542029 3.469279 2.737202 1.500757 2.147122 13 H 2.626502 3.701446 2.541358 2.204952 2.926218 14 C 3.799700 4.619649 4.002987 2.489922 2.823189 15 H 4.265458 4.896517 4.607488 2.774814 2.853411 16 H 4.665061 5.567334 4.731478 3.489540 3.841874 11 12 13 14 15 11 H 0.000000 12 C 2.140753 0.000000 13 H 2.960474 1.091892 0.000000 14 C 2.768679 1.332445 2.118300 0.000000 15 H 2.762475 2.132449 3.100559 1.079153 0.000000 16 H 3.796482 2.124490 2.493240 1.079190 1.798263 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= 6.52D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672475 1.274999 -0.226233 2 1 0 0.726507 1.642242 -0.598026 3 1 0 2.437980 2.036110 -0.206768 4 6 0 1.886112 0.021279 0.166898 5 1 0 2.869570 -0.286957 0.534206 6 6 0 0.882980 -1.096233 0.174271 7 1 0 1.325932 -1.968175 -0.356149 8 1 0 0.738193 -1.434075 1.223185 9 6 0 -0.482474 -0.783000 -0.451198 10 1 0 -0.336334 -0.360173 -1.467899 11 1 0 -1.039307 -1.733890 -0.605553 12 6 0 -1.323558 0.150828 0.369055 13 1 0 -0.846236 0.552460 1.265204 14 6 0 -2.571399 0.480612 0.038076 15 1 0 -3.079279 0.113947 -0.840666 16 1 0 -3.181846 1.147600 0.627255 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7314643 2.1005486 1.7444378 Leave Link 202 at Sun Oct 4 18:58:47 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= 104.094969686 ECS= 2.822325063 EG= 0.286933443 EHC= 0.000478983 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.204707174 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2036507109 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 Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999806 0.014968 0.000160 0.012824 Ang= 2.26 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:47 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.842760438630137E-01 DIIS: error= 1.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.842760438630137E-01 IErMin= 1 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 7.93D-03 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-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=5.98D-03 MaxDP=5.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.462844138250773E-01 Delta-E= -0.037991630038 Rises=F Damp=F DIIS: error= 8.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.462844138250773E-01 IErMin= 2 ErrMin= 8.48D-03 ErrMax= 8.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 7.93D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.48D-02 Coeff-Com: -0.899D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.823D+00 0.182D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.80D-03 MaxDP=4.87D-02 DE=-3.80D-02 OVMax= 6.22D-02 Cycle 3 Pass 1 IDiag 3: E= 0.321073556708313E-01 Delta-E= -0.014177058154 Rises=F Damp=F DIIS: error= 1.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321073556708313E-01 IErMin= 3 ErrMin= 1.16D-03 ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-05 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.474D+00-0.112D+01 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.469D+00-0.111D+01 0.164D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=1.00D-02 DE=-1.42D-02 OVMax= 1.29D-02 Cycle 4 Pass 1 IDiag 3: E= 0.316078417147310E-01 Delta-E= -0.000499513956 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.316078417147310E-01 IErMin= 4 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 6.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.130D+00 0.313D+00-0.552D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D+00 0.313D+00-0.551D+00 0.137D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=1.41D-03 DE=-5.00D-04 OVMax= 1.97D-03 Cycle 5 Pass 1 IDiag 3: E= 0.315951489036195E-01 Delta-E= -0.000012692811 Rises=F Damp=F DIIS: error= 6.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.315951489036195E-01 IErMin= 5 ErrMin= 6.01D-05 ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01-0.695D-01 0.143D+00-0.623D+00 0.152D+01 Coeff: 0.285D-01-0.695D-01 0.143D+00-0.623D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.99D-05 MaxDP=5.14D-04 DE=-1.27D-05 OVMax= 8.49D-04 Cycle 6 Pass 1 IDiag 3: E= 0.315936685791485E-01 Delta-E= -0.000001480324 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.315936685791485E-01 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02 0.112D-01-0.293D-01 0.186D+00-0.702D+00 0.154D+01 Coeff: -0.453D-02 0.112D-01-0.293D-01 0.186D+00-0.702D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.63D-04 DE=-1.48D-06 OVMax= 2.52D-04 Cycle 7 Pass 1 IDiag 3: E= 0.315935599413422E-01 Delta-E= -0.000000108638 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.315935599413422E-01 IErMin= 7 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-03-0.107D-02 0.560D-02-0.530D-01 0.238D+00-0.668D+00 Coeff-Com: 0.148D+01 Coeff: 0.385D-03-0.107D-02 0.560D-02-0.530D-01 0.238D+00-0.668D+00 Coeff: 0.148D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=2.10D-05 DE=-1.09D-07 OVMax= 2.46D-05 Cycle 8 Pass 1 IDiag 3: E= 0.315935568478949E-01 Delta-E= -0.000000003093 Rises=F Damp=F DIIS: error= 4.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.315935568478949E-01 IErMin= 8 ErrMin= 4.69D-07 ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 5.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04 0.202D-03-0.156D-02 0.161D-01-0.735D-01 0.215D+00 Coeff-Com: -0.572D+00 0.142D+01 Coeff: -0.658D-04 0.202D-03-0.156D-02 0.161D-01-0.735D-01 0.215D+00 Coeff: -0.572D+00 0.142D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=2.23D-06 DE=-3.09D-09 OVMax= 2.69D-06 Cycle 9 Pass 1 IDiag 3: E= 0.315935567441272E-01 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.315935567441272E-01 IErMin= 9 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.759D-04 0.842D-03-0.916D-02 0.422D-01-0.124D+00 Coeff-Com: 0.340D+00-0.998D+00 0.175D+01 Coeff: 0.206D-04-0.759D-04 0.842D-03-0.916D-02 0.422D-01-0.124D+00 Coeff: 0.340D+00-0.998D+00 0.175D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.46D-06 DE=-1.04D-10 OVMax= 1.56D-06 Cycle 10 Pass 1 IDiag 3: E= 0.315935567310532E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.315935567310532E-01 IErMin=10 ErrMin= 6.03D-08 ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.425D-04-0.495D-03 0.541D-02-0.249D-01 0.734D-01 Coeff-Com: -0.203D+00 0.618D+00-0.133D+01 0.186D+01 Coeff: -0.112D-04 0.425D-04-0.495D-03 0.541D-02-0.249D-01 0.734D-01 Coeff: -0.203D+00 0.618D+00-0.133D+01 0.186D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.97D-08 MaxDP=7.62D-07 DE=-1.31D-11 OVMax= 8.03D-07 Cycle 11 Pass 1 IDiag 3: E= 0.315935567295185E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.315935567295185E-01 IErMin=11 ErrMin= 1.54D-08 ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 1.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-05-0.246D-04 0.268D-03-0.290D-02 0.133D-01-0.393D-01 Coeff-Com: 0.109D+00-0.335D+00 0.751D+00-0.128D+01 0.178D+01 Coeff: 0.680D-05-0.246D-04 0.268D-03-0.290D-02 0.133D-01-0.393D-01 Coeff: 0.109D+00-0.335D+00 0.751D+00-0.128D+01 0.178D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=2.24D-07 DE=-1.53D-12 OVMax= 2.44D-07 Cycle 12 Pass 1 IDiag 3: E= 0.315935567291774E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.25D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.315935567291774E-01 IErMin=12 ErrMin= 5.25D-09 ErrMax= 5.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 1.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-05 0.958D-05-0.115D-03 0.127D-02-0.583D-02 0.172D-01 Coeff-Com: -0.478D-01 0.148D+00-0.337D+00 0.603D+00-0.106D+01 0.168D+01 Coeff: -0.249D-05 0.958D-05-0.115D-03 0.127D-02-0.583D-02 0.172D-01 Coeff: -0.478D-01 0.148D+00-0.337D+00 0.603D+00-0.106D+01 0.168D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=4.40D-08 DE=-3.41D-13 OVMax= 4.28D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.315935567292E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0006 KE=-5.057891959628D+01 PE=-2.067992228242D+02 EE= 1.182060852663D+02 Leave Link 502 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.53295509D-01-2.99246942D-01 1.48745854D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462498 0.000187274 -0.000271701 2 1 -0.000095202 0.000096745 -0.000049141 3 1 -0.000158404 -0.000020669 0.000012535 4 6 0.000566832 0.000007034 0.000296232 5 1 -0.000133932 0.000072793 0.000021167 6 6 -0.000425123 -0.000235253 0.000015779 7 1 0.000020417 -0.000157260 0.000265539 8 1 -0.000235696 0.000348114 0.000107385 9 6 0.000520592 0.000343474 -0.000112369 10 1 0.000172930 -0.000307888 0.000087430 11 1 -0.000679203 -0.000432255 -0.000432795 12 6 0.000269973 -0.000024580 0.000296938 13 1 -0.000003322 0.000110384 -0.000268154 14 6 -0.000277239 0.000086713 -0.000094094 15 1 0.000062293 0.000099180 0.000041018 16 1 -0.000067413 -0.000173807 0.000084230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679203 RMS 0.000253641 Leave Link 716 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000786157 RMS 0.000242291 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 = .24229D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -6.14D-05 DEPred=-3.84D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-01 DXNew= 1.5744D+00 2.2230D+00 Trust test= 1.60D+00 RLast= 7.41D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00375 0.00822 0.01731 0.01743 Eigenvalues --- 0.02865 0.03004 0.03080 0.03141 0.03821 Eigenvalues --- 0.04321 0.05469 0.05563 0.09706 0.10019 Eigenvalues --- 0.13058 0.14206 0.15590 0.16000 0.16003 Eigenvalues --- 0.16017 0.16075 0.16285 0.19897 0.22066 Eigenvalues --- 0.22969 0.25797 0.30251 0.32430 0.32476 Eigenvalues --- 0.32697 0.33064 0.34387 0.34612 0.35887 Eigenvalues --- 0.36032 0.36085 0.36104 0.39897 0.51245 Eigenvalues --- 0.59439 0.75388 Eigenvalue 1 is 2.23D-05 Eigenvector: D24 D22 D20 D25 D23 1 -0.40328 -0.40076 -0.39298 -0.38954 -0.38702 D21 D7 D6 D5 D10 1 -0.37924 0.11693 0.11462 0.11415 0.10965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.97079175D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.14D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5627255166D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.29D-10 Info= 0 Equed=N FErr= 2.27D-06 BErr= 8.17D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.13D-09 Info= 0 Equed=N FErr= 1.48D-07 BErr= 6.03D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.00D-09 Info= 0 Equed=N FErr= 1.10D-07 BErr= 5.27D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.07D-09 Info= 0 Equed=N FErr= 9.04D-08 BErr= 4.85D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.65D-08 Info= 0 Equed=N FErr= 2.05D-09 BErr= 4.84D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 9.57D-08 Info= 0 Equed=N FErr= 1.83D-09 BErr= 2.53D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.55D-07 Info= 0 Equed=N FErr= 4.88D-10 BErr= 3.50D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.03D-05 Info= 0 Equed=N FErr= 3.99D-12 BErr= 4.53D-17 Old DIIS coefficients: -1.84190 7.85918 -5.01728 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.62934 3.00000 -1.37066 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07666751 RMS(Int)= 0.00298332 Iteration 2 RMS(Cart)= 0.00419930 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 ITry= 1 IFail=0 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 1.57D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04226 -0.00014 0.00227 -0.00207 0.00020 2.04246 R2 2.04026 0.00014 -0.00098 0.00097 -0.00001 2.04025 R3 2.51554 -0.00039 0.00027 -0.00035 -0.00008 2.51546 R4 2.06760 0.00011 -0.00109 0.00098 -0.00011 2.06749 R5 2.83784 -0.00072 0.00312 -0.00327 -0.00015 2.83769 R6 2.10247 -0.00028 0.00098 -0.00145 -0.00046 2.10201 R7 2.10034 0.00041 -0.00330 0.00366 0.00036 2.10070 R8 2.89923 -0.00008 0.00042 0.00027 0.00069 2.89993 R9 2.09906 0.00028 -0.00243 0.00209 -0.00035 2.09871 R10 2.10268 -0.00075 0.00454 -0.00484 -0.00030 2.10238 R11 2.83602 0.00005 -0.00126 0.00147 0.00021 2.83623 R12 2.06338 -0.00005 -0.00037 0.00043 0.00006 2.06343 R13 2.51796 -0.00018 0.00029 -0.00051 -0.00022 2.51774 R14 2.03930 0.00002 0.00034 -0.00028 0.00006 2.03936 R15 2.03937 0.00012 -0.00017 0.00032 0.00014 2.03952 A1 1.96846 0.00004 0.00203 -0.00158 0.00045 1.96891 A2 2.16774 -0.00000 -0.00330 0.00266 -0.00064 2.16710 A3 2.14698 -0.00003 0.00127 -0.00107 0.00020 2.14717 A4 2.10450 0.00002 0.00149 -0.00118 0.00031 2.10481 A5 2.20819 -0.00009 -0.00271 0.00178 -0.00092 2.20727 A6 1.97049 0.00007 0.00120 -0.00059 0.00061 1.97109 A7 1.89116 0.00004 0.00229 -0.00119 0.00110 1.89226 A8 1.89426 0.00006 -0.00164 0.00091 -0.00073 1.89353 A9 2.02704 -0.00020 -0.00363 0.00249 -0.00114 2.02591 A10 1.83751 -0.00001 0.00016 -0.00003 0.00013 1.83764 A11 1.89651 -0.00001 -0.00091 0.00039 -0.00052 1.89599 A12 1.90801 0.00014 0.00406 -0.00279 0.00127 1.90929 A13 1.91111 0.00047 -0.00281 0.00246 -0.00034 1.91076 A14 1.90442 -0.00014 0.00062 0.00001 0.00063 1.90506 A15 1.98560 -0.00079 0.00036 -0.00225 -0.00189 1.98372 A16 1.83814 -0.00016 0.00313 -0.00316 -0.00004 1.83811 A17 1.91468 0.00007 0.01211 -0.00702 0.00508 1.91976 A18 1.90404 0.00060 -0.01331 0.00996 -0.00336 1.90068 A19 2.01801 -0.00058 -0.00208 -0.00004 -0.00211 2.01591 A20 2.14491 0.00058 0.00342 -0.00133 0.00209 2.14700 A21 2.12025 0.00000 -0.00134 0.00135 0.00002 2.12027 A22 2.16388 0.00003 -0.00004 0.00012 0.00008 2.16396 A23 2.14968 -0.00001 0.00025 -0.00024 0.00001 2.14969 A24 1.96962 -0.00002 -0.00021 0.00012 -0.00009 1.96954 D1 -3.14139 0.00002 0.00679 -0.00542 0.00137 -3.14002 D2 -0.00285 0.00005 0.00089 -0.00177 -0.00089 -0.00374 D3 0.00220 -0.00007 0.00777 -0.00756 0.00021 0.00241 D4 3.14074 -0.00005 0.00186 -0.00391 -0.00205 3.13869 D5 2.24104 -0.00016 0.09075 -0.05364 0.03711 2.27815 D6 -2.05534 -0.00013 0.09127 -0.05382 0.03745 -2.01789 D7 0.10171 -0.00005 0.09270 -0.05498 0.03772 0.13943 D8 -0.90341 -0.00014 0.08523 -0.05023 0.03500 -0.86841 D9 1.08339 -0.00010 0.08575 -0.05041 0.03534 1.11873 D10 -3.04274 -0.00002 0.08718 -0.05157 0.03561 -3.00712 D11 0.90500 -0.00015 0.00351 -0.00954 -0.00602 0.89898 D12 2.90849 -0.00017 0.00606 -0.01196 -0.00591 2.90258 D13 -1.24424 -0.00004 -0.01041 -0.00064 -0.01105 -1.25529 D14 -1.23151 -0.00006 0.00379 -0.01005 -0.00626 -1.23778 D15 0.77197 -0.00007 0.00634 -0.01248 -0.00614 0.76583 D16 2.90243 0.00005 -0.01013 -0.00116 -0.01128 2.89115 D17 3.05490 -0.00011 0.00194 -0.00875 -0.00681 3.04809 D18 -1.22480 -0.00013 0.00449 -0.01117 -0.00669 -1.23149 D19 0.90566 -0.00000 -0.01197 0.00014 -0.01183 0.89383 D20 0.07525 0.00016 -0.30633 0.16234 -0.14400 -0.06874 D21 -3.06867 0.00009 -0.29498 0.15481 -0.14018 3.07433 D22 -2.07203 0.00005 -0.31214 0.16606 -0.14606 -2.21809 D23 1.06722 -0.00001 -0.30078 0.15853 -0.14224 0.92498 D24 2.20592 -0.00012 -0.31507 0.16815 -0.14692 2.05900 D25 -0.93801 -0.00019 -0.30372 0.16062 -0.14310 -1.08111 D26 -0.00565 0.00014 -0.01672 0.01288 -0.00384 -0.00950 D27 3.13595 0.00018 -0.01686 0.01308 -0.00379 3.13216 D28 3.13347 0.00007 -0.00472 0.00491 0.00020 3.13366 D29 -0.00812 0.00011 -0.00486 0.00511 0.00025 -0.00786 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.331558 0.001800 NO RMS Displacement 0.076770 0.001200 NO Predicted change in Energy=-1.729726D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:48 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 -2.086022 -1.029368 0.157354 2 1 0 -1.386392 -1.506875 0.828687 3 1 0 -2.962916 -1.630612 -0.030312 4 6 0 -1.898934 0.170575 -0.387651 5 1 0 -2.647932 0.599848 -1.059746 6 6 0 -0.715616 1.071123 -0.178605 7 1 0 -0.348128 1.405316 -1.173871 8 1 0 -1.062182 1.995971 0.331585 9 6 0 0.460740 0.469072 0.601551 10 1 0 0.745360 -0.504589 0.149460 11 1 0 1.352872 1.122253 0.478349 12 6 0 0.185149 0.293689 2.066439 13 1 0 -0.779210 0.671741 2.411957 14 6 0 1.047888 -0.280500 2.903750 15 1 0 2.007423 -0.673929 2.605174 16 1 0 0.855849 -0.400293 3.959016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080826 0.000000 3 H 1.079655 1.799617 0.000000 4 C 1.331126 2.134483 2.122269 0.000000 5 H 2.109839 3.097732 2.476671 1.094068 0.000000 6 C 2.530404 2.847920 3.517345 1.501642 2.175398 7 H 3.274159 3.683624 4.166737 2.132540 2.439447 8 H 3.198638 3.552767 4.110458 2.132961 2.529736 9 C 2.988082 2.714379 4.065630 2.575982 3.527159 10 H 2.879615 2.451590 3.879634 2.781479 3.767810 11 H 4.069214 3.812953 5.144223 3.497126 4.317995 12 C 3.248585 2.691431 4.243773 3.221974 4.230025 13 H 3.112035 2.760757 4.004257 3.056592 3.943350 14 C 4.233779 3.425726 5.149570 4.440782 5.490300 15 H 4.782724 3.920163 5.706601 4.992976 6.060237 16 H 4.847987 4.006385 5.657861 5.177667 6.201995 6 7 8 9 10 6 C 0.000000 7 H 1.112334 0.000000 8 H 1.111642 1.767808 0.000000 9 C 1.534575 2.164011 2.173383 0.000000 10 H 2.173694 2.568007 3.090822 1.110591 0.000000 11 H 2.170909 2.388170 2.572433 1.112530 1.767443 12 C 2.540866 3.466944 2.731907 1.500868 2.150789 13 H 2.621938 3.685393 2.482259 2.203661 2.971020 14 C 3.799702 4.627939 4.031222 2.491329 2.779902 15 H 4.267267 4.914576 4.660477 2.777262 2.766227 16 H 4.664169 5.572819 4.751756 3.490627 3.812585 11 12 13 14 15 11 H 0.000000 12 C 2.138253 0.000000 13 H 2.913345 1.091922 0.000000 14 C 2.818386 1.332329 2.118233 0.000000 15 H 2.859736 2.132417 3.100562 1.079185 0.000000 16 H 3.831478 2.124453 2.493204 1.079266 1.798301 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= 3.29D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615352 1.308956 -0.205441 2 1 0 0.644467 1.657966 -0.527557 3 1 0 2.359263 2.091357 -0.195495 4 6 0 1.879878 0.051939 0.143600 5 1 0 2.885565 -0.237544 0.462627 6 6 0 0.908018 -1.092650 0.161865 7 1 0 1.365963 -1.951175 -0.377123 8 1 0 0.787816 -1.436373 1.212175 9 6 0 -0.473892 -0.813918 -0.444399 10 1 0 -0.352284 -0.378982 -1.459019 11 1 0 -1.005519 -1.778734 -0.600047 12 6 0 -1.331794 0.083340 0.399129 13 1 0 -0.905110 0.372845 1.361637 14 6 0 -2.535752 0.506407 0.016245 15 1 0 -2.992759 0.251462 -0.927570 16 1 0 -3.158264 1.144738 0.624380 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5495997 2.1425078 1.7622644 Leave Link 202 at Sun Oct 4 18:58:48 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= 104.182598152 ECS= 2.822373098 EG= 0.286909505 EHC= 0.000479069 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.292359824 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2913033618 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 Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999952 -0.007693 -0.000260 -0.006053 Ang= -1.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.445308598741860E-01 DIIS: error= 8.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.445308598741860E-01 IErMin= 1 ErrMin= 8.26D-03 ErrMax= 8.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.26D-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=2.96D-03 MaxDP=2.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.351925136365878E-01 Delta-E= -0.009338346238 Rises=F Damp=F DIIS: error= 4.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.351925136365878E-01 IErMin= 2 ErrMin= 4.24D-03 ErrMax= 4.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02 Coeff-Com: -0.890D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.852D+00 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=2.41D-02 DE=-9.34D-03 OVMax= 2.44D-02 Cycle 3 Pass 1 IDiag 3: E= 0.317234141711822E-01 Delta-E= -0.003469099465 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317234141711822E-01 IErMin= 3 ErrMin= 5.42D-04 ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: 0.499D+00-0.117D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.497D+00-0.116D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.67D-04 MaxDP=4.06D-03 DE=-3.47D-03 OVMax= 6.08D-03 Cycle 4 Pass 1 IDiag 3: E= 0.316140679533135E-01 Delta-E= -0.000109346218 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.316140679533135E-01 IErMin= 4 ErrMin= 9.09D-05 ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D+00 0.436D+00-0.700D+00 0.145D+01 Coeff: -0.185D+00 0.436D+00-0.700D+00 0.145D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=4.74D-04 DE=-1.09D-04 OVMax= 9.72D-04 Cycle 5 Pass 1 IDiag 3: E= 0.316113678639738E-01 Delta-E= -0.000002700089 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.316113678639738E-01 IErMin= 5 ErrMin= 2.92D-05 ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-01-0.141D+00 0.235D+00-0.711D+00 0.156D+01 Coeff: 0.596D-01-0.141D+00 0.235D+00-0.711D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=2.34D-04 DE=-2.70D-06 OVMax= 4.04D-04 Cycle 6 Pass 1 IDiag 3: E= 0.316110901857485E-01 Delta-E= -0.000000277678 Rises=F Damp=F DIIS: error= 7.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.316110901857485E-01 IErMin= 6 ErrMin= 7.52D-06 ErrMax= 7.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-02 0.236D-01-0.413D-01 0.163D+00-0.580D+00 0.144D+01 Coeff: -0.998D-02 0.236D-01-0.413D-01 0.163D+00-0.580D+00 0.144D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=6.43D-05 DE=-2.78D-07 OVMax= 9.63D-05 Cycle 7 Pass 1 IDiag 3: E= 0.316110745045250E-01 Delta-E= -0.000000015681 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.316110745045250E-01 IErMin= 7 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-11 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-03-0.196D-02 0.428D-02-0.305D-01 0.158D+00-0.584D+00 Coeff-Com: 0.145D+01 Coeff: 0.827D-03-0.196D-02 0.428D-02-0.305D-01 0.158D+00-0.584D+00 Coeff: 0.145D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.09D-05 DE=-1.57D-08 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 3: E= 0.316110739393309E-01 Delta-E= -0.000000000565 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.316110739393309E-01 IErMin= 8 ErrMin= 1.57D-07 ErrMax= 1.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 9.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.285D-03-0.776D-03 0.750D-02-0.416D-01 0.165D+00 Coeff-Com: -0.501D+00 0.137D+01 Coeff: -0.120D-03 0.285D-03-0.776D-03 0.750D-02-0.416D-01 0.165D+00 Coeff: -0.501D+00 0.137D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=9.76D-07 DE=-5.65D-10 OVMax= 1.39D-06 Cycle 9 Pass 1 IDiag 3: E= 0.316110739269391E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.316110739269391E-01 IErMin= 9 ErrMin= 5.12D-08 ErrMax= 5.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 2.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.392D-04 0.206D-03-0.295D-02 0.175D-01-0.717D-01 Coeff-Com: 0.226D+00-0.715D+00 0.155D+01 Coeff: 0.162D-04-0.392D-04 0.206D-03-0.295D-02 0.175D-01-0.717D-01 Coeff: 0.226D+00-0.715D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=3.68D-07 DE=-1.24D-11 OVMax= 3.22D-07 Cycle 10 Pass 1 IDiag 3: E= 0.316110739259727E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.316110739259727E-01 IErMin=10 ErrMin= 1.87D-08 ErrMax= 1.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-14 BMatP= 1.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-05 0.168D-04-0.955D-04 0.140D-02-0.834D-02 0.341D-01 Coeff-Com: -0.108D+00 0.357D+00-0.101D+01 0.173D+01 Coeff: -0.693D-05 0.168D-04-0.955D-04 0.140D-02-0.834D-02 0.341D-01 Coeff: -0.108D+00 0.357D+00-0.101D+01 0.173D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.46D-07 DE=-9.66D-13 OVMax= 1.29D-07 Cycle 11 Pass 1 IDiag 3: E= 0.316110739260296E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.65D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.316110739259727E-01 IErMin=11 ErrMin= 3.65D-09 ErrMax= 3.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-16 BMatP= 1.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-06-0.213D-05 0.362D-04-0.647D-03 0.393D-02-0.162D-01 Coeff-Com: 0.518D-01-0.174D+00 0.525D+00-0.109D+01 0.170D+01 Coeff: 0.810D-06-0.213D-05 0.362D-04-0.647D-03 0.393D-02-0.162D-01 Coeff: 0.518D-01-0.174D+00 0.525D+00-0.109D+01 0.170D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=4.41D-08 DE= 5.68D-14 OVMax= 4.52D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.316110739260E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0006 KE=-5.057749100610D+01 PE=-2.069798032542D+02 EE= 1.182976019724D+02 Leave Link 502 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.51805365D-01-3.09334725D-01 5.74768951D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412945 0.000211247 -0.000214701 2 1 -0.000058432 0.000100217 -0.000008322 3 1 -0.000132087 -0.000028793 0.000004759 4 6 0.000494560 -0.000004211 0.000304355 5 1 -0.000113846 0.000066338 0.000013891 6 6 -0.000217382 -0.000165400 -0.000030020 7 1 0.000028484 -0.000127967 0.000200514 8 1 -0.000208278 0.000283825 0.000015853 9 6 0.000210425 0.000239214 -0.000076543 10 1 0.000150248 -0.000214183 0.000057599 11 1 -0.000544512 -0.000343666 -0.000259903 12 6 0.000107179 -0.000086010 0.000135675 13 1 0.000043830 0.000013105 -0.000124563 14 6 -0.000157148 0.000097821 -0.000095645 15 1 0.000038441 0.000063087 0.000017861 16 1 -0.000054427 -0.000104623 0.000059193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544512 RMS 0.000187513 Leave Link 716 at Sun Oct 4 18:58:48 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000695981 RMS 0.000183754 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 = .18375D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= 1.75D-05 DEPred=-1.73D-05 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.64D-01 DXMaxT set to 7.87D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00455 0.00838 0.01729 0.01746 Eigenvalues --- 0.02710 0.03005 0.03048 0.03132 0.03799 Eigenvalues --- 0.04346 0.05379 0.05508 0.09706 0.10042 Eigenvalues --- 0.12958 0.13558 0.15820 0.16001 0.16002 Eigenvalues --- 0.16012 0.16117 0.16318 0.21212 0.22157 Eigenvalues --- 0.23439 0.26145 0.30267 0.31048 0.32434 Eigenvalues --- 0.32521 0.32717 0.34016 0.34475 0.35649 Eigenvalues --- 0.35891 0.36036 0.36089 0.37693 0.45358 Eigenvalues --- 0.59418 0.64091 Eigenvalue 1 is 2.24D-05 Eigenvector: D24 D22 D20 D25 D23 1 0.40310 0.40106 0.39346 0.38995 0.38790 D21 D7 D6 D5 D10 1 0.38031 -0.11524 -0.11315 -0.11263 -0.10809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.46290131D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.75D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6226632525D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 4.71D-10 Info= 0 Equed=N FErr= 8.79D-07 BErr= 5.83D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.40D-09 Info= 0 Equed=N FErr= 1.67D-07 BErr= 4.15D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.26D-09 Info= 0 Equed=N FErr= 9.47D-08 BErr= 2.90D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.17D-08 Info= 0 Equed=N FErr= 1.59D-08 BErr= 5.18D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.14D-08 Info= 0 Equed=N FErr= 3.30D-09 BErr= 5.58D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.15D-08 Info= 0 Equed=N FErr= 2.09D-09 BErr= 2.33D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.00D-06 Info= 0 Equed=N FErr= 1.86D-11 BErr= 8.02D-17 Old DIIS coefficients: 2.19950 -0.99506 3.34462 -3.54907 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.317600470026E-01 0.317407483286E-01 0.317314478814E-01 0.317150928572E-01 0.317046657771E-01 Energies = 0.316963053779E-01 0.316817668686E-01 0.316549486014E-01 0.315935567292E-01 0.316110739260E-01 Point number 1 has energy 0.3176004700D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.317407483286E-01 0.317314478814E-01 0.317150928572E-01 0.317046657771E-01 0.316963053779E-01 Energies = 0.316817668686E-01 0.316549486014E-01 0.315935567292E-01 0.316110739260E-01 Point number 1 has energy 0.3174074833D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.317314478814E-01 0.317150928572E-01 0.317046657771E-01 0.316963053779E-01 0.316817668686E-01 Energies = 0.316549486014E-01 0.315935567292E-01 0.316110739260E-01 Point number 1 has energy 0.3173144788D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.317150928572E-01 0.317046657771E-01 0.316963053779E-01 0.316817668686E-01 0.316549486014E-01 Energies = 0.315935567292E-01 0.316110739260E-01 Point number 1 has energy 0.3171509286D-01 and has been removed IWarn = 0 DidBck=F Rises=T En-DIIS coefs: 0.99509 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00491 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10768873 RMS(Int)= 0.00536882 Iteration 2 RMS(Cart)= 0.00747631 RMS(Int)= 0.00002527 Iteration 3 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 ITry= 1 IFail=0 DXMaxC= 4.61D-01 DCOld= 1.00D+10 DXMaxT= 7.87D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04246 -0.00009 0.00001 -0.00161 -0.00160 2.04087 R2 2.04025 0.00012 -0.00000 0.00090 0.00089 2.04115 R3 2.51546 -0.00038 -0.00000 -0.00041 -0.00041 2.51505 R4 2.06749 0.00010 -0.00000 0.00095 0.00095 2.06844 R5 2.83769 -0.00070 0.00001 -0.00281 -0.00280 2.83489 R6 2.10201 -0.00021 0.00000 -0.00098 -0.00097 2.10103 R7 2.10070 0.00031 -0.00002 0.00276 0.00275 2.10344 R8 2.89993 -0.00017 0.00000 -0.00040 -0.00040 2.89953 R9 2.09871 0.00020 -0.00001 0.00208 0.00207 2.10078 R10 2.10238 -0.00061 0.00002 -0.00426 -0.00424 2.09814 R11 2.83623 -0.00000 -0.00001 0.00081 0.00080 2.83703 R12 2.06343 -0.00007 -0.00000 0.00010 0.00010 2.06353 R13 2.51774 -0.00015 0.00000 -0.00023 -0.00023 2.51751 R14 2.03936 0.00001 0.00000 -0.00019 -0.00019 2.03918 R15 2.03952 0.00008 0.00000 0.00029 0.00029 2.03981 A1 1.96891 0.00005 0.00001 -0.00116 -0.00115 1.96776 A2 2.16710 -0.00004 -0.00002 0.00201 0.00199 2.16909 A3 2.14717 -0.00000 0.00001 -0.00085 -0.00084 2.14633 A4 2.10481 0.00010 0.00001 -0.00092 -0.00092 2.10389 A5 2.20727 -0.00023 -0.00002 0.00124 0.00122 2.20849 A6 1.97109 0.00013 0.00001 -0.00030 -0.00029 1.97080 A7 1.89226 0.00016 0.00002 -0.00118 -0.00116 1.89110 A8 1.89353 0.00008 -0.00001 0.00144 0.00143 1.89496 A9 2.02591 -0.00043 -0.00003 0.00119 0.00115 2.02706 A10 1.83764 -0.00006 0.00000 -0.00011 -0.00011 1.83753 A11 1.89599 0.00004 -0.00001 0.00012 0.00011 1.89611 A12 1.90929 0.00026 0.00004 -0.00158 -0.00154 1.90774 A13 1.91076 0.00030 -0.00000 0.00316 0.00314 1.91391 A14 1.90506 -0.00018 -0.00001 -0.00142 -0.00145 1.90361 A15 1.98372 -0.00034 -0.00001 -0.00135 -0.00137 1.98235 A16 1.83811 -0.00008 0.00002 -0.00256 -0.00252 1.83558 A17 1.91976 -0.00004 0.00007 -0.00837 -0.00829 1.91147 A18 1.90068 0.00036 -0.00006 0.01053 0.01048 1.91116 A19 2.01591 -0.00024 -0.00002 0.00021 0.00017 2.01608 A20 2.14700 0.00025 0.00003 -0.00121 -0.00119 2.14582 A21 2.12027 -0.00001 -0.00001 0.00101 0.00099 2.12127 A22 2.16396 0.00001 -0.00000 0.00013 0.00013 2.16409 A23 2.14969 0.00000 0.00000 -0.00016 -0.00016 2.14953 A24 1.96954 -0.00001 -0.00000 0.00003 0.00003 1.96956 D1 -3.14002 0.00005 0.00005 -0.00313 -0.00307 3.14009 D2 -0.00374 0.00006 0.00002 0.00088 0.00091 -0.00283 D3 0.00241 -0.00005 0.00004 -0.00563 -0.00558 -0.00318 D4 3.13869 -0.00004 0.00001 -0.00162 -0.00161 3.13708 D5 2.27815 -0.00013 0.00050 -0.06536 -0.06486 2.21329 D6 -2.01789 -0.00008 0.00050 -0.06536 -0.06485 -2.08275 D7 0.13943 0.00001 0.00052 -0.06542 -0.06490 0.07453 D8 -0.86841 -0.00012 0.00047 -0.06161 -0.06114 -0.92955 D9 1.11873 -0.00007 0.00047 -0.06161 -0.06114 1.05760 D10 -3.00712 0.00002 0.00049 -0.06168 -0.06118 -3.06831 D11 0.89898 -0.00006 -0.00009 -0.00574 -0.00583 0.89315 D12 2.90258 -0.00009 -0.00008 -0.00785 -0.00792 2.89466 D13 -1.25529 0.00002 -0.00017 0.00374 0.00357 -1.25172 D14 -1.23778 0.00002 -0.00008 -0.00512 -0.00520 -1.24298 D15 0.76583 -0.00002 -0.00007 -0.00723 -0.00730 0.75853 D16 2.89115 0.00009 -0.00016 0.00435 0.00420 2.89534 D17 3.04809 -0.00007 -0.00010 -0.00421 -0.00432 3.04377 D18 -1.23149 -0.00010 -0.00009 -0.00632 -0.00641 -1.23790 D19 0.89383 0.00000 -0.00017 0.00526 0.00509 0.89891 D20 -0.06874 0.00013 -0.00195 0.20200 0.20005 0.13131 D21 3.07433 0.00009 -0.00190 0.19321 0.19132 -3.01753 D22 -2.21809 0.00002 -0.00199 0.20520 0.20319 -2.01490 D23 0.92498 -0.00002 -0.00194 0.19642 0.19446 1.11945 D24 2.05900 -0.00006 -0.00201 0.20694 0.20494 2.26394 D25 -1.08111 -0.00010 -0.00196 0.19815 0.19621 -0.88490 D26 -0.00950 0.00009 -0.00007 0.01306 0.01299 0.00349 D27 3.13216 0.00011 -0.00007 0.01387 0.01379 -3.13723 D28 3.13366 0.00004 -0.00002 0.00376 0.00374 3.13741 D29 -0.00786 0.00007 -0.00002 0.00457 0.00455 -0.00332 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.461243 0.001800 NO RMS Displacement 0.108053 0.001200 NO Predicted change in Energy=-4.455076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:49 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 -2.120928 -1.018525 0.103522 2 1 0 -1.412569 -1.556746 0.715814 3 1 0 -3.024653 -1.580430 -0.081466 4 6 0 -1.917977 0.205810 -0.377243 5 1 0 -2.678839 0.694422 -0.994033 6 6 0 -0.701142 1.057581 -0.166828 7 1 0 -0.325881 1.383689 -1.161299 8 1 0 -1.008652 1.993157 0.351937 9 6 0 0.454734 0.406508 0.604097 10 1 0 0.699334 -0.578286 0.150012 11 1 0 1.369700 1.021822 0.473856 12 6 0 0.174938 0.228138 2.068263 13 1 0 -0.845112 0.457317 2.383511 14 6 0 1.095464 -0.189009 2.936247 15 1 0 2.112517 -0.429849 2.667869 16 1 0 0.897013 -0.322175 3.988877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079980 0.000000 3 H 1.080128 1.798619 0.000000 4 C 1.330909 2.134669 2.121996 0.000000 5 H 2.109520 3.097543 2.475342 1.094569 0.000000 6 C 2.529644 2.849542 3.516404 1.500159 2.174267 7 H 3.254627 3.653847 4.151555 2.130003 2.457535 8 H 3.220107 3.591290 4.125848 2.133819 2.507562 9 C 2.985855 2.711765 4.064979 2.575474 3.529333 10 H 2.854794 2.395339 3.863412 2.782647 3.786909 11 H 4.060129 3.801128 5.137162 3.492716 4.318860 12 C 3.268849 2.745015 4.257891 3.218896 4.211783 13 H 3.000694 2.675756 3.870262 2.972551 3.850529 14 C 4.365502 3.618184 5.293204 4.496213 5.520228 15 H 4.984423 4.184094 5.939124 5.091331 6.134378 16 H 4.968789 4.191811 5.790541 5.221681 6.216879 6 7 8 9 10 6 C 0.000000 7 H 1.111818 0.000000 8 H 1.113095 1.768477 0.000000 9 C 1.534363 2.163530 2.173140 0.000000 10 H 2.176645 2.572925 3.093592 1.111684 0.000000 11 H 2.167981 2.383206 2.571948 1.110286 1.764826 12 C 2.539906 3.466437 2.731658 1.501294 2.145926 13 H 2.623980 3.700465 2.552027 2.204200 2.906253 14 C 3.796163 4.613402 3.983442 2.490803 2.841050 15 H 4.261999 4.888479 4.579978 2.776129 2.891145 16 H 4.661299 5.561452 4.713773 3.490463 3.852474 11 12 13 14 15 11 H 0.000000 12 C 2.144650 0.000000 13 H 2.978396 1.091974 0.000000 14 C 2.757660 1.332207 2.118748 0.000000 15 H 2.733646 2.132296 3.100886 1.079087 0.000000 16 H 3.792774 2.124381 2.493955 1.079419 1.798362 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= 3.97D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700515 1.257693 -0.234699 2 1 0 0.772627 1.631747 -0.641472 3 1 0 2.474452 2.010318 -0.199312 4 6 0 1.885745 0.007933 0.183761 5 1 0 2.854339 -0.306535 0.585029 6 6 0 0.870096 -1.096097 0.176609 7 1 0 1.307843 -1.971045 -0.351582 8 1 0 0.708860 -1.436302 1.224103 9 6 0 -0.484483 -0.764410 -0.463212 10 1 0 -0.324293 -0.328501 -1.473244 11 1 0 -1.043243 -1.707592 -0.639081 12 6 0 -1.324306 0.169803 0.358876 13 1 0 -0.831649 0.598291 1.234144 14 6 0 -2.584380 0.472826 0.050385 15 1 0 -3.108056 0.076117 -0.805659 16 1 0 -3.190004 1.147017 0.636757 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8083827 2.0815164 1.7390220 Leave Link 202 at Sun Oct 4 18:58:49 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= 104.060810149 ECS= 2.823360194 EG= 0.287030458 EHC= 0.000479406 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.171680207 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1706237443 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 Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.008089 0.000990 0.008947 Ang= 1.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.564270879789319E-01 DIIS: error= 1.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.564270879789319E-01 IErMin= 1 ErrMin= 1.11D-02 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-03 BMatP= 3.82D-03 IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-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=4.10D-03 MaxDP=3.45D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.384293357205365E-01 Delta-E= -0.017997752258 Rises=F Damp=F DIIS: error= 5.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.384293357205365E-01 IErMin= 2 ErrMin= 5.63D-03 ErrMax= 5.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-04 BMatP= 3.82D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02 Coeff-Com: -0.888D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.838D+00 0.184D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.99D-03 MaxDP=3.31D-02 DE=-1.80D-02 OVMax= 3.87D-02 Cycle 3 Pass 1 IDiag 3: E= 0.317855101731652E-01 Delta-E= -0.006643825547 Rises=F Damp=F DIIS: error= 7.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.317855101731652E-01 IErMin= 3 ErrMin= 7.32D-04 ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 9.51D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 Coeff-Com: 0.492D+00-0.116D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.488D+00-0.115D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.99D-04 MaxDP=6.50D-03 DE=-6.64D-03 OVMax= 8.25D-03 Cycle 4 Pass 1 IDiag 3: E= 0.315663700444588E-01 Delta-E= -0.000219140129 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.315663700444588E-01 IErMin= 4 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 2.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.163D+00 0.388D+00-0.641D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.387D+00-0.640D+00 0.142D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=8.51D-04 DE=-2.19D-04 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 3: E= 0.315607846356443E-01 Delta-E= -0.000005585409 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.315607846356443E-01 IErMin= 5 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 7.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-01-0.116D+00 0.204D+00-0.686D+00 0.155D+01 Coeff: 0.487D-01-0.116D+00 0.204D+00-0.686D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=3.24D-04 DE=-5.59D-06 OVMax= 5.54D-04 Cycle 6 Pass 1 IDiag 3: E= 0.315601913642922E-01 Delta-E= -0.000000593271 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.315601913642922E-01 IErMin= 6 ErrMin= 9.31D-06 ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 7.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-02 0.224D-01-0.421D-01 0.182D+00-0.631D+00 0.148D+01 Coeff: -0.935D-02 0.224D-01-0.421D-01 0.182D+00-0.631D+00 0.148D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=9.08D-05 DE=-5.93D-07 OVMax= 1.39D-04 Cycle 7 Pass 1 IDiag 3: E= 0.315601548459199E-01 Delta-E= -0.000000036518 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.315601548459199E-01 IErMin= 7 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 4.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-03-0.161D-02 0.431D-02-0.323D-01 0.158D+00-0.559D+00 Coeff-Com: 0.143D+01 Coeff: 0.662D-03-0.161D-02 0.431D-02-0.323D-01 0.158D+00-0.559D+00 Coeff: 0.143D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=1.37D-05 DE=-3.65D-08 OVMax= 1.74D-05 Cycle 8 Pass 1 IDiag 3: E= 0.315601535637597E-01 Delta-E= -0.000000001282 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.315601535637597E-01 IErMin= 8 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-12 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.233D-03-0.902D-03 0.850D-02-0.444D-01 0.169D+00 Coeff-Com: -0.542D+00 0.141D+01 Coeff: -0.938D-04 0.233D-03-0.902D-03 0.850D-02-0.444D-01 0.169D+00 Coeff: -0.542D+00 0.141D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=1.95D-06 DE=-1.28D-09 OVMax= 2.55D-06 Cycle 9 Pass 1 IDiag 3: E= 0.315601535244241E-01 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.315601535244241E-01 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-13 BMatP= 7.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.742D-05-0.235D-04 0.301D-03-0.379D-02 0.211D-01-0.833D-01 Coeff-Com: 0.279D+00-0.843D+00 0.163D+01 Coeff: 0.742D-05-0.235D-04 0.301D-03-0.379D-02 0.211D-01-0.833D-01 Coeff: 0.279D+00-0.843D+00 0.163D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=8.98D-07 DE=-3.93D-11 OVMax= 7.60D-07 Cycle 10 Pass 1 IDiag 3: E= 0.315601535212977E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.315601535212977E-01 IErMin=10 ErrMin= 3.00D-08 ErrMax= 3.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-14 BMatP= 4.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.301D-04-0.197D-03 0.219D-02-0.119D-01 0.466D-01 Coeff-Com: -0.156D+00 0.486D+00-0.121D+01 0.184D+01 Coeff: -0.113D-04 0.301D-04-0.197D-03 0.219D-02-0.119D-01 0.466D-01 Coeff: -0.156D+00 0.486D+00-0.121D+01 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=4.16D-07 DE=-3.13D-12 OVMax= 4.43D-07 Cycle 11 Pass 1 IDiag 3: E= 0.315601535208145E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.04D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.315601535208145E-01 IErMin=11 ErrMin= 8.04D-09 ErrMax= 8.04D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-15 BMatP= 5.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-05-0.768D-05 0.997D-04-0.125D-02 0.695D-02-0.275D-01 Coeff-Com: 0.923D-01-0.293D+00 0.770D+00-0.138D+01 0.183D+01 Coeff: 0.242D-05-0.768D-05 0.997D-04-0.125D-02 0.695D-02-0.275D-01 Coeff: 0.923D-01-0.293D+00 0.770D+00-0.138D+01 0.183D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.33D-07 DE=-4.83D-13 OVMax= 1.38D-07 Cycle 12 Pass 1 IDiag 3: E= 0.315601535207293E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.30D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.315601535207293E-01 IErMin=12 ErrMin= 2.30D-09 ErrMax= 2.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 4.38D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-06 0.316D-05-0.505D-04 0.644D-03-0.361D-02 0.143D-01 Coeff-Com: -0.480D-01 0.153D+00-0.403D+00 0.745D+00-0.116D+01 0.170D+01 Coeff: -0.903D-06 0.316D-05-0.505D-04 0.644D-03-0.361D-02 0.143D-01 Coeff: -0.480D-01 0.153D+00-0.403D+00 0.745D+00-0.116D+01 0.170D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=2.41D-08 DE=-8.53D-14 OVMax= 2.40D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.315601535207E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0006 KE=-5.057995350438D+01 PE=-2.067293409468D+02 EE= 1.181702308605D+02 Leave Link 502 at Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.54357528D-01-2.92465386D-01-3.81168684D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203324 -0.000146335 -0.000134970 2 1 0.000147217 0.000001733 0.000143498 3 1 0.000052183 -0.000005050 -0.000091700 4 6 -0.000198130 -0.000053762 -0.000046425 5 1 -0.000077121 0.000036153 0.000136641 6 6 0.000062266 0.000506613 0.000458762 7 1 0.000124089 0.000054363 -0.000123652 8 1 0.000045410 -0.000289774 -0.000211669 9 6 -0.000147833 -0.000275431 0.000180207 10 1 -0.000096177 0.000001024 0.000134996 11 1 0.000151222 0.000153768 -0.000180231 12 6 0.000247915 -0.000033770 -0.000220908 13 1 0.000021077 0.000023586 -0.000187808 14 6 -0.000199004 0.000026517 0.000103899 15 1 0.000064764 0.000012336 0.000015890 16 1 0.000005445 -0.000011971 0.000023470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506613 RMS 0.000163354 Leave Link 716 at Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000465557 RMS 0.000133890 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13389D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -5.09D-05 DEPred=-4.46D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 1.3239D+00 1.5328D+00 Trust test= 1.14D+00 RLast= 5.11D-01 DXMaxT set to 1.32D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00413 0.00639 0.01736 0.01757 Eigenvalues --- 0.02899 0.03004 0.03042 0.03245 0.03811 Eigenvalues --- 0.04328 0.05484 0.05600 0.09651 0.10054 Eigenvalues --- 0.12826 0.13576 0.15712 0.16001 0.16003 Eigenvalues --- 0.16009 0.16117 0.16237 0.20208 0.22101 Eigenvalues --- 0.22155 0.26169 0.30332 0.32377 0.32468 Eigenvalues --- 0.32639 0.33102 0.34406 0.34674 0.35873 Eigenvalues --- 0.36027 0.36084 0.36113 0.42134 0.53381 Eigenvalues --- 0.59425 0.79751 Eigenvalue 1 is 9.89D-06 Eigenvector: D24 D22 D20 D25 D23 1 -0.40126 -0.39883 -0.39158 -0.38635 -0.38392 D21 D7 D6 D5 D10 1 -0.37667 0.12379 0.12240 0.12221 0.11619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.17405055D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -5.09D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6763383075D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.72D-09 Info= 0 Equed=N FErr= 1.76D-07 BErr= 3.78D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.51D-09 Info= 0 Equed=N FErr= 1.80D-07 BErr= 3.47D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.52D-08 Info= 0 Equed=N FErr= 2.77D-08 BErr= 4.07D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.39D-08 Info= 0 Equed=N FErr= 1.06D-08 BErr= 5.44D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.07D-08 Info= 0 Equed=N FErr= 6.44D-09 BErr= 3.35D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.58D-07 Info= 0 Equed=N FErr= 3.56D-10 BErr= 5.70D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.23D-06 Info= 0 Equed=N FErr= 4.30D-11 BErr= 0.00D+00 Old DIIS coefficients: -1.38941 7.56371 1.47055 -6.64485 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.54523 2.96816 0.57708 -2.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11151683 RMS(Int)= 0.01119247 Iteration 2 RMS(Cart)= 0.01776911 RMS(Int)= 0.00019027 Iteration 3 RMS(Cart)= 0.00027079 RMS(Int)= 0.00002534 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002534 ITry= 1 IFail=0 DXMaxC= 5.67D-01 DCOld= 1.00D+10 DXMaxT= 1.32D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04087 0.00018 -0.00131 -0.00028 -0.00159 2.03928 R2 2.04115 -0.00003 0.00008 0.00068 0.00077 2.04191 R3 2.51505 0.00011 0.00020 -0.00046 -0.00026 2.51479 R4 2.06844 -0.00001 0.00008 0.00078 0.00087 2.06930 R5 2.83489 0.00032 -0.00076 -0.00154 -0.00230 2.83259 R6 2.10103 0.00017 -0.00070 0.00001 -0.00070 2.10034 R7 2.10344 -0.00035 0.00196 0.00039 0.00236 2.10580 R8 2.89953 0.00001 0.00066 -0.00122 -0.00055 2.89897 R9 2.10078 -0.00008 0.00047 0.00146 0.00193 2.10271 R10 2.09814 0.00023 -0.00103 -0.00253 -0.00356 2.09458 R11 2.83703 -0.00029 0.00150 -0.00084 0.00065 2.83769 R12 2.06353 -0.00007 0.00081 -0.00064 0.00017 2.06370 R13 2.51751 -0.00000 -0.00024 0.00010 -0.00013 2.51737 R14 2.03918 0.00005 -0.00031 0.00012 -0.00019 2.03899 R15 2.03981 0.00002 -0.00012 0.00032 0.00020 2.04001 A1 1.96776 0.00008 -0.00151 0.00022 -0.00130 1.96646 A2 2.16909 -0.00010 0.00218 0.00000 0.00218 2.17127 A3 2.14633 0.00002 -0.00066 -0.00022 -0.00088 2.14545 A4 2.10389 -0.00002 -0.00080 -0.00026 -0.00108 2.10282 A5 2.20849 -0.00003 0.00215 -0.00039 0.00174 2.21023 A6 1.97080 0.00004 -0.00132 0.00066 -0.00067 1.97013 A7 1.89110 0.00003 -0.00135 -0.00027 -0.00162 1.88948 A8 1.89496 0.00002 -0.00012 0.00164 0.00153 1.89649 A9 2.02706 -0.00007 0.00436 -0.00217 0.00220 2.02926 A10 1.83753 -0.00002 0.00017 -0.00020 -0.00003 1.83749 A11 1.89611 0.00001 0.00107 -0.00060 0.00047 1.89657 A12 1.90774 0.00003 -0.00447 0.00175 -0.00273 1.90502 A13 1.91391 0.00018 -0.00148 0.00422 0.00266 1.91657 A14 1.90361 -0.00002 0.00306 -0.00401 -0.00102 1.90259 A15 1.98235 -0.00039 0.00054 -0.00183 -0.00135 1.98100 A16 1.83558 -0.00002 -0.00149 -0.00069 -0.00210 1.83348 A17 1.91147 0.00005 -0.00158 -0.00753 -0.00909 1.90238 A18 1.91116 0.00023 0.00089 0.00999 0.01090 1.92206 A19 2.01608 -0.00042 0.00192 -0.00146 0.00042 2.01650 A20 2.14582 0.00047 -0.00268 0.00113 -0.00159 2.14423 A21 2.12127 -0.00005 0.00084 0.00027 0.00107 2.12234 A22 2.16409 0.00003 -0.00000 0.00016 0.00016 2.16425 A23 2.14953 -0.00000 -0.00022 0.00003 -0.00020 2.14933 A24 1.96956 -0.00003 0.00023 -0.00019 0.00004 1.96960 D1 3.14009 0.00004 -0.00692 0.00260 -0.00432 3.13578 D2 -0.00283 0.00006 -0.00575 0.00617 0.00042 -0.00241 D3 -0.00318 0.00007 -0.00514 -0.00030 -0.00544 -0.00861 D4 3.13708 0.00010 -0.00397 0.00327 -0.00070 3.13638 D5 2.21329 -0.00009 -0.01031 -0.06167 -0.07198 2.14131 D6 -2.08275 -0.00008 -0.01085 -0.06121 -0.07207 -2.15482 D7 0.07453 -0.00007 -0.01373 -0.05913 -0.07285 0.00168 D8 -0.92955 -0.00007 -0.00922 -0.05833 -0.06755 -0.99710 D9 1.05760 -0.00006 -0.00977 -0.05787 -0.06764 0.98996 D10 -3.06831 -0.00005 -0.01264 -0.05579 -0.06842 -3.13673 D11 0.89315 -0.00009 0.00692 -0.01455 -0.00764 0.88551 D12 2.89466 -0.00003 0.00602 -0.01530 -0.00926 2.88540 D13 -1.25172 -0.00001 0.00975 -0.00663 0.00312 -1.24859 D14 -1.24298 -0.00009 0.00476 -0.01218 -0.00743 -1.25040 D15 0.75853 -0.00003 0.00387 -0.01292 -0.00905 0.74949 D16 2.89534 -0.00001 0.00759 -0.00426 0.00334 2.89868 D17 3.04377 -0.00009 0.00636 -0.01254 -0.00619 3.03758 D18 -1.23790 -0.00003 0.00546 -0.01328 -0.00781 -1.24571 D19 0.89891 -0.00001 0.00919 -0.00462 0.00457 0.90348 D20 0.13131 0.00005 0.06918 0.16306 0.23224 0.36355 D21 -3.01753 0.00006 0.06814 0.15468 0.22283 -2.79470 D22 -2.01490 0.00006 0.07205 0.16452 0.23650 -1.77840 D23 1.11945 0.00007 0.07102 0.15614 0.22709 1.34654 D24 2.26394 -0.00007 0.07404 0.16398 0.23808 2.50202 D25 -0.88490 -0.00007 0.07301 0.15560 0.22867 -0.65623 D26 0.00349 0.00003 0.00198 0.01127 0.01326 0.01675 D27 -3.13723 0.00000 0.00194 0.01214 0.01408 -3.12315 D28 3.13741 0.00003 0.00090 0.00240 0.00329 3.14069 D29 -0.00332 0.00001 0.00086 0.00326 0.00411 0.00079 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.566705 0.001800 NO RMS Displacement 0.125564 0.001200 NO Predicted change in Energy=-5.060183D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:49 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 -2.160617 -1.004102 0.042869 2 1 0 -1.447700 -1.609659 0.581005 3 1 0 -3.092702 -1.519938 -0.137923 4 6 0 -1.934924 0.244212 -0.359282 5 1 0 -2.703926 0.798986 -0.906956 6 6 0 -0.681490 1.038898 -0.149026 7 1 0 -0.301277 1.359057 -1.143137 8 1 0 -0.942581 1.982400 0.383320 9 6 0 0.451802 0.332288 0.605775 10 1 0 0.648297 -0.661956 0.146448 11 1 0 1.390631 0.904621 0.465786 12 6 0 0.172478 0.147890 2.069639 13 1 0 -0.879989 0.193349 2.357471 14 6 0 1.132184 -0.076512 2.965851 15 1 0 2.182503 -0.129962 2.724633 16 1 0 0.935257 -0.226150 4.016661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079139 0.000000 3 H 1.080534 1.797481 0.000000 4 C 1.330771 2.135033 2.121715 0.000000 5 H 2.109142 3.097370 2.473857 1.095028 0.000000 6 C 2.529524 2.852171 3.515922 1.498943 2.173078 7 H 3.232380 3.619424 4.134141 2.127466 2.478344 8 H 3.243257 3.632783 4.142594 2.134830 2.483469 9 C 2.987898 2.716594 4.067841 2.575956 3.530550 10 H 2.831571 2.340980 3.848646 2.783870 3.805445 11 H 4.053819 3.793548 5.132565 3.489439 4.319835 12 C 3.298215 2.816024 4.279764 3.217154 4.190197 13 H 2.903667 2.594026 3.749459 2.914828 3.788143 14 C 4.499643 3.833254 5.437514 4.535033 5.520949 15 H 5.178675 4.467999 6.160685 5.157881 6.158618 16 H 5.097124 4.404125 5.929495 5.254337 6.207783 6 7 8 9 10 6 C 0.000000 7 H 1.111450 0.000000 8 H 1.114341 1.769152 0.000000 9 C 1.534070 2.163349 2.171787 0.000000 10 H 2.179115 2.578607 3.095096 1.112705 0.000000 11 H 2.165573 2.378591 2.571436 1.108405 1.762725 12 C 2.538824 3.466021 2.729918 1.501640 2.140308 13 H 2.652712 3.734708 2.664937 2.204860 2.820608 14 C 3.773064 4.582516 3.900414 2.489979 2.919918 15 H 4.222156 4.831768 4.439591 2.774628 3.046940 16 H 4.644046 5.537636 4.648132 3.489946 3.905230 11 12 13 14 15 11 H 0.000000 12 C 2.151484 0.000000 13 H 3.039752 1.092063 0.000000 14 C 2.698100 1.332136 2.119385 0.000000 15 H 2.607645 2.132233 3.101321 1.078986 0.000000 16 H 3.754294 2.124295 2.494796 1.079525 1.798391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 4.24D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797659 1.193552 -0.253346 2 1 0 0.930420 1.590431 -0.758246 3 1 0 2.602610 1.910851 -0.182011 4 6 0 1.883059 -0.040665 0.236928 5 1 0 2.798371 -0.378890 0.733812 6 6 0 0.820715 -1.097116 0.190402 7 1 0 1.239261 -1.989463 -0.323268 8 1 0 0.604781 -1.431710 1.231160 9 6 0 -0.494699 -0.707430 -0.496040 10 1 0 -0.282634 -0.270416 -1.497119 11 1 0 -1.080770 -1.625599 -0.701094 12 6 0 -1.318948 0.265250 0.297325 13 1 0 -0.774026 0.841452 1.048094 14 6 0 -2.624389 0.438606 0.096429 15 1 0 -3.200292 -0.108049 -0.634130 16 1 0 -3.218102 1.148209 0.652614 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0770342 2.0256910 1.7192804 Leave Link 202 at Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.943463076 ECS= 2.824128317 EG= 0.287181196 EHC= 0.000479667 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.055252256 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0541957928 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 Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:49 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:51 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.006643 0.002584 0.010648 Ang= 1.47 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:51 2020, MaxMem= 8126464000 cpu: 1.3 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= 0.656102540180541E-01 DIIS: error= 1.25D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.656102540180541E-01 IErMin= 1 ErrMin= 1.25D-02 ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 5.22D-03 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-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=4.80D-03 MaxDP=4.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.409424418103299E-01 Delta-E= -0.024667812208 Rises=F Damp=F DIIS: error= 6.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.409424418103299E-01 IErMin= 2 ErrMin= 6.34D-03 ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 5.22D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02 Coeff-Com: -0.890D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.833D+00 0.183D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.66D-03 MaxDP=4.07D-02 DE=-2.47D-02 OVMax= 4.02D-02 Cycle 3 Pass 1 IDiag 3: E= 0.318339211307261E-01 Delta-E= -0.009108520680 Rises=F Damp=F DIIS: error= 9.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.318339211307261E-01 IErMin= 3 ErrMin= 9.24D-04 ErrMax= 9.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-05 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.24D-03 Coeff-Com: 0.488D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.484D+00-0.114D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.39D-04 MaxDP=7.78D-03 DE=-9.11D-03 OVMax= 9.29D-03 Cycle 4 Pass 1 IDiag 3: E= 0.315308678932809E-01 Delta-E= -0.000303053237 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.315308678932809E-01 IErMin= 4 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.155D+00 0.369D+00-0.618D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.368D+00-0.617D+00 0.140D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=1.13D-03 DE=-3.03D-04 OVMax= 1.62D-03 Cycle 5 Pass 1 IDiag 3: E= 0.315231386402957E-01 Delta-E= -0.000007729253 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.315231386402957E-01 IErMin= 5 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-01-0.936D-01 0.172D+00-0.641D+00 0.152D+01 Coeff: 0.391D-01-0.936D-01 0.172D+00-0.641D+00 0.152D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=3.60D-04 DE=-7.73D-06 OVMax= 6.64D-04 Cycle 6 Pass 1 IDiag 3: E= 0.315223016613686E-01 Delta-E= -0.000000836979 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.315223016613686E-01 IErMin= 6 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02 0.173D-01-0.351D-01 0.179D+00-0.663D+00 0.151D+01 Coeff: -0.720D-02 0.173D-01-0.351D-01 0.179D+00-0.663D+00 0.151D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.10D-04 DE=-8.37D-07 OVMax= 1.81D-04 Cycle 7 Pass 1 IDiag 3: E= 0.315222449137877E-01 Delta-E= -0.000000056748 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.315222449137877E-01 IErMin= 7 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 7.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.725D-03-0.178D-02 0.536D-02-0.437D-01 0.205D+00-0.631D+00 Coeff-Com: 0.146D+01 Coeff: 0.725D-03-0.178D-02 0.536D-02-0.437D-01 0.205D+00-0.631D+00 Coeff: 0.146D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.58D-05 DE=-5.67D-08 OVMax= 2.09D-05 Cycle 8 Pass 1 IDiag 3: E= 0.315222430219819E-01 Delta-E= -0.000000001892 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.315222430219819E-01 IErMin= 8 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.388D-03-0.140D-02 0.127D-01-0.609D-01 0.196D+00 Coeff-Com: -0.561D+00 0.141D+01 Coeff: -0.156D-03 0.388D-03-0.140D-02 0.127D-01-0.609D-01 0.196D+00 Coeff: -0.561D+00 0.141D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=2.70D-06 DE=-1.89D-09 OVMax= 2.66D-06 Cycle 9 Pass 1 IDiag 3: E= 0.315222429595110E-01 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.315222429595110E-01 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-04-0.903D-04 0.630D-03-0.731D-02 0.370D-01-0.123D+00 Coeff-Com: 0.371D+00-0.108D+01 0.181D+01 Coeff: 0.333D-04-0.903D-04 0.630D-03-0.731D-02 0.370D-01-0.123D+00 Coeff: 0.371D+00-0.108D+01 0.181D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.32D-06 DE=-6.25D-11 OVMax= 1.38D-06 Cycle 10 Pass 1 IDiag 3: E= 0.315222429515245E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.315222429515245E-01 IErMin=10 ErrMin= 4.22D-08 ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.448D-04-0.356D-03 0.422D-02-0.215D-01 0.717D-01 Coeff-Com: -0.217D+00 0.656D+00-0.138D+01 0.189D+01 Coeff: -0.161D-04 0.448D-04-0.356D-03 0.422D-02-0.215D-01 0.717D-01 Coeff: -0.217D+00 0.656D+00-0.138D+01 0.189D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=6.13D-08 MaxDP=6.67D-07 DE=-7.99D-12 OVMax= 7.62D-07 Cycle 11 Pass 1 IDiag 3: E= 0.315222429501887E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.81D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.315222429501887E-01 IErMin=11 ErrMin= 9.81D-09 ErrMax= 9.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-15 BMatP= 1.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-05-0.136D-04 0.163D-03-0.206D-02 0.106D-01-0.356D-01 Coeff-Com: 0.108D+00-0.332D+00 0.738D+00-0.120D+01 0.171D+01 Coeff: 0.439D-05-0.136D-04 0.163D-03-0.206D-02 0.106D-01-0.356D-01 Coeff: 0.108D+00-0.332D+00 0.738D+00-0.120D+01 0.171D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=1.50D-07 DE=-1.34D-12 OVMax= 1.59D-07 Cycle 12 Pass 1 IDiag 3: E= 0.315222429501887E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.42D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.315222429501887E-01 IErMin=12 ErrMin= 2.42D-09 ErrMax= 2.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-16 BMatP= 8.30D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-05 0.489D-05-0.757D-04 0.986D-03-0.508D-02 0.171D-01 Coeff-Com: -0.522D-01 0.160D+00-0.360D+00 0.607D+00-0.105D+01 0.168D+01 Coeff: -0.141D-05 0.489D-05-0.757D-04 0.986D-03-0.508D-02 0.171D-01 Coeff: -0.522D-01 0.160D+00-0.360D+00 0.607D+00-0.105D+01 0.168D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=2.49D-08 DE= 0.00D+00 OVMax= 2.55D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.315222429502E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0006 KE=-5.058019895261D+01 PE=-2.064908678158D+02 EE= 1.180483932185D+02 Leave Link 502 at Sun Oct 4 18:58:51 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.51694811D-01-2.73831916D-01-8.97163250D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700934 -0.000378226 -0.000140192 2 1 0.000382449 -0.000081113 0.000275975 3 1 0.000189334 0.000022597 -0.000186142 4 6 -0.000769093 -0.000053507 -0.000283278 5 1 -0.000064028 -0.000004671 0.000259163 6 6 0.000209500 0.001142076 0.001061548 7 1 0.000243077 0.000185405 -0.000368243 8 1 0.000159770 -0.000786769 -0.000397633 9 6 -0.000524451 -0.001005059 0.000301113 10 1 -0.000261479 0.000189077 0.000155605 11 1 0.000701199 0.000540838 -0.000131797 12 6 0.000616744 0.000002588 -0.000488623 13 1 0.000031149 0.000184823 -0.000452603 14 6 -0.000378264 -0.000037208 0.000311183 15 1 0.000131912 -0.000014247 0.000045248 16 1 0.000033116 0.000093395 0.000038676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142076 RMS 0.000424360 Leave Link 716 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001099702 RMS 0.000342062 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34206D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -3.79D-05 DEPred=-5.06D-05 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.2266D+00 1.7767D+00 Trust test= 7.49D-01 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00427 0.00645 0.01738 0.01789 Eigenvalues --- 0.02891 0.03006 0.03042 0.03213 0.03814 Eigenvalues --- 0.04337 0.05484 0.05627 0.09645 0.10068 Eigenvalues --- 0.12763 0.13572 0.15869 0.16001 0.16004 Eigenvalues --- 0.16009 0.16124 0.16361 0.21048 0.22101 Eigenvalues --- 0.22536 0.26147 0.30329 0.32386 0.32489 Eigenvalues --- 0.32639 0.33152 0.34429 0.34682 0.35873 Eigenvalues --- 0.36028 0.36083 0.36134 0.41973 0.53407 Eigenvalues --- 0.59407 0.78838 Eigenvalue 1 is 8.54D-05 Eigenvector: D24 D22 D20 D25 D23 1 -0.39576 -0.39509 -0.38770 -0.38656 -0.38589 D21 D7 D5 D6 D10 1 -0.37850 0.12812 0.12649 0.12599 0.12027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.92631716D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -3.79D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4064240599D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.94D-09 Info= 0 Equed=N FErr= 2.51D-07 BErr= 3.91D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.21D-08 Info= 0 Equed=N FErr= 3.65D-08 BErr= 2.53D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.25D-08 Info= 0 Equed=N FErr= 1.96D-08 BErr= 6.98D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.85D-08 Info= 0 Equed=N FErr= 1.14D-08 BErr= 2.83D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.14D-07 Info= 0 Equed=N FErr= 2.18D-09 BErr= 7.80D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.49D-06 Info= 0 Equed=N FErr= 1.27D-10 BErr= 2.63D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 5.34D-06 Info= 0 Equed=N FErr= 3.98D-11 BErr= 3.88D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63716 -1.38440 2.33901 -1.59177 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10872108 RMS(Int)= 0.01148661 Iteration 2 RMS(Cart)= 0.01791562 RMS(Int)= 0.00019227 Iteration 3 RMS(Cart)= 0.00025518 RMS(Int)= 0.00002002 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002002 ITry= 1 IFail=0 DXMaxC= 5.74D-01 DCOld= 1.00D+10 DXMaxT= 1.78D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03928 0.00044 0.00050 0.00076 0.00126 2.04054 R2 2.04191 -0.00014 -0.00020 -0.00018 -0.00037 2.04154 R3 2.51479 0.00042 0.00002 -0.00004 -0.00003 2.51477 R4 2.06930 -0.00009 -0.00033 -0.00017 -0.00050 2.06881 R5 2.83259 0.00108 0.00040 0.00066 0.00106 2.83365 R6 2.10034 0.00047 -0.00046 0.00053 0.00007 2.10041 R7 2.10580 -0.00089 0.00002 -0.00119 -0.00117 2.10463 R8 2.89897 0.00017 0.00105 0.00002 0.00107 2.90004 R9 2.10271 -0.00028 -0.00087 -0.00029 -0.00115 2.10155 R10 2.09458 0.00089 0.00042 0.00109 0.00151 2.09609 R11 2.83769 -0.00064 0.00015 -0.00102 -0.00088 2.83681 R12 2.06370 -0.00014 0.00012 -0.00049 -0.00036 2.06334 R13 2.51737 0.00011 -0.00026 0.00007 -0.00019 2.51719 R14 2.03899 0.00012 0.00011 0.00014 0.00026 2.03925 R15 2.04001 0.00002 0.00014 0.00004 0.00018 2.04019 A1 1.96646 0.00015 0.00074 0.00080 0.00154 1.96801 A2 2.17127 -0.00022 -0.00112 -0.00134 -0.00246 2.16881 A3 2.14545 0.00007 0.00038 0.00054 0.00092 2.14637 A4 2.10282 -0.00004 0.00049 0.00066 0.00116 2.10398 A5 2.21023 -0.00003 -0.00127 -0.00161 -0.00287 2.20736 A6 1.97013 0.00008 0.00076 0.00095 0.00171 1.97184 A7 1.88948 -0.00001 0.00159 0.00066 0.00224 1.89172 A8 1.89649 0.00002 -0.00126 0.00007 -0.00119 1.89530 A9 2.02926 0.00004 -0.00127 -0.00239 -0.00366 2.02560 A10 1.83749 0.00001 0.00026 0.00019 0.00045 1.83794 A11 1.89657 0.00001 -0.00061 0.00003 -0.00058 1.89599 A12 1.90502 -0.00008 0.00144 0.00167 0.00310 1.90812 A13 1.91657 0.00020 -0.00119 0.00064 -0.00050 1.91607 A14 1.90259 0.00025 0.00144 -0.00034 0.00115 1.90374 A15 1.98100 -0.00097 -0.00284 -0.00177 -0.00457 1.97642 A16 1.83348 -0.00003 0.00049 0.00133 0.00175 1.83523 A17 1.90238 0.00036 0.00850 0.00213 0.01061 1.91299 A18 1.92206 0.00027 -0.00623 -0.00175 -0.00801 1.91405 A19 2.01650 -0.00102 -0.00322 -0.00231 -0.00551 2.01099 A20 2.14423 0.00110 0.00320 0.00246 0.00568 2.14991 A21 2.12234 -0.00008 -0.00003 -0.00004 -0.00005 2.12229 A22 2.16425 0.00008 0.00013 0.00022 0.00035 2.16460 A23 2.14933 -0.00001 0.00000 0.00003 0.00003 2.14936 A24 1.96960 -0.00007 -0.00013 -0.00025 -0.00038 1.96922 D1 3.13578 0.00004 0.00173 0.00291 0.00464 3.14041 D2 -0.00241 0.00008 -0.00182 0.00261 0.00079 -0.00162 D3 -0.00861 0.00017 0.00104 0.00271 0.00375 -0.00486 D4 3.13638 0.00021 -0.00251 0.00241 -0.00009 3.13629 D5 2.14131 -0.00011 0.06167 -0.00375 0.05792 2.19924 D6 -2.15482 -0.00009 0.06215 -0.00315 0.05900 -2.09582 D7 0.00168 -0.00015 0.06212 -0.00262 0.05949 0.06118 D8 -0.99710 -0.00007 0.05836 -0.00403 0.05433 -0.94277 D9 0.98996 -0.00005 0.05884 -0.00344 0.05540 1.04536 D10 -3.13673 -0.00011 0.05881 -0.00291 0.05590 -3.08083 D11 0.88551 -0.00016 -0.01010 0.00099 -0.00911 0.87640 D12 2.88540 0.00005 -0.00938 0.00274 -0.00665 2.87875 D13 -1.24859 -0.00010 -0.01827 -0.00101 -0.01928 -1.26787 D14 -1.25040 -0.00019 -0.01081 0.00179 -0.00901 -1.25941 D15 0.74949 0.00002 -0.01009 0.00354 -0.00655 0.74294 D16 2.89868 -0.00013 -0.01897 -0.00021 -0.01918 2.87950 D17 3.03758 -0.00017 -0.01156 0.00068 -0.01087 3.02671 D18 -1.24571 0.00004 -0.01083 0.00243 -0.00841 -1.25413 D19 0.90348 -0.00010 -0.01972 -0.00132 -0.02104 0.88244 D20 0.36355 -0.00006 -0.23072 -0.00298 -0.23370 0.12985 D21 -2.79470 0.00006 -0.22411 0.00462 -0.21950 -3.01420 D22 -1.77840 0.00009 -0.23364 -0.00416 -0.23773 -2.01613 D23 1.34654 0.00020 -0.22703 0.00344 -0.22353 1.12301 D24 2.50202 -0.00023 -0.23531 -0.00599 -0.24135 2.26067 D25 -0.65623 -0.00011 -0.22870 0.00161 -0.22715 -0.88338 D26 0.01675 -0.00005 -0.00738 -0.00512 -0.01251 0.00424 D27 -3.12315 -0.00014 -0.00737 -0.00753 -0.01490 -3.13806 D28 3.14069 0.00006 -0.00039 0.00291 0.00253 -3.13996 D29 0.00079 -0.00003 -0.00038 0.00051 0.00014 0.00093 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.574233 0.001800 NO RMS Displacement 0.122828 0.001200 NO Predicted change in Energy=-3.368832D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:52 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 -2.115903 -1.024397 0.090168 2 1 0 -1.400085 -1.570407 0.686372 3 1 0 -3.021103 -1.584852 -0.093218 4 6 0 -1.920593 0.207875 -0.372729 5 1 0 -2.688970 0.704838 -0.973675 6 6 0 -0.702811 1.056882 -0.161305 7 1 0 -0.329651 1.388201 -1.154473 8 1 0 -1.007511 1.990151 0.364576 9 6 0 0.453956 0.398159 0.602294 10 1 0 0.685471 -0.592599 0.153347 11 1 0 1.372991 1.002727 0.460163 12 6 0 0.178569 0.234650 2.068908 13 1 0 -0.838269 0.480498 2.381607 14 6 0 1.095383 -0.182014 2.940783 15 1 0 2.110590 -0.433833 2.675364 16 1 0 0.895884 -0.302457 3.994954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079807 0.000000 3 H 1.080337 1.798797 0.000000 4 C 1.330757 2.134224 2.122055 0.000000 5 H 2.109602 3.097373 2.475519 1.094765 0.000000 6 C 2.528198 2.847348 3.515376 1.499501 2.174559 7 H 3.249685 3.645257 4.148399 2.129645 2.462937 8 H 3.223558 3.596559 4.128531 2.133974 2.504046 9 C 2.981629 2.705510 4.061047 2.573977 3.529265 10 H 2.835161 2.364269 3.845003 2.776524 3.786868 11 H 4.051976 3.789742 5.129314 3.489011 4.317888 12 C 3.281038 2.767992 4.268873 3.220061 4.207276 13 H 3.024525 2.719498 3.892967 2.971887 3.838403 14 C 4.375840 3.638319 5.302695 4.497498 5.516413 15 H 4.989514 4.191983 5.943413 5.094418 6.135783 16 H 4.983915 4.222071 5.805211 5.222034 6.209114 6 7 8 9 10 6 C 0.000000 7 H 1.111488 0.000000 8 H 1.113725 1.768996 0.000000 9 C 1.534636 2.163436 2.174128 0.000000 10 H 2.178788 2.581556 3.095383 1.112094 0.000000 11 H 2.167513 2.377947 2.578940 1.109203 1.764054 12 C 2.535103 3.461092 2.719065 1.501176 2.147246 13 H 2.610932 3.685984 2.525096 2.200586 2.904903 14 C 3.793588 4.611661 3.972066 2.493303 2.847176 15 H 4.264287 4.893080 4.575805 2.781055 2.901162 16 H 4.655976 5.556695 4.696659 3.492320 3.858290 11 12 13 14 15 11 H 0.000000 12 C 2.145845 0.000000 13 H 2.975625 1.091870 0.000000 14 C 2.762997 1.332037 2.119106 0.000000 15 H 2.741327 2.132455 3.101300 1.079122 0.000000 16 H 3.798142 2.124306 2.494633 1.079621 1.798356 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= 4.77D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709717 1.252371 -0.236088 2 1 0 0.789691 1.626300 -0.660012 3 1 0 2.484904 2.003512 -0.191361 4 6 0 1.884245 0.004896 0.193167 5 1 0 2.845309 -0.310008 0.612335 6 6 0 0.865149 -1.094924 0.174635 7 1 0 1.302830 -1.969607 -0.353352 8 1 0 0.694020 -1.438125 1.220250 9 6 0 -0.482744 -0.754142 -0.475104 10 1 0 -0.313909 -0.298954 -1.475630 11 1 0 -1.037221 -1.693992 -0.674022 12 6 0 -1.327569 0.163815 0.359855 13 1 0 -0.836640 0.569983 1.246532 14 6 0 -2.586550 0.474413 0.055192 15 1 0 -3.109809 0.095150 -0.809021 16 1 0 -3.192657 1.137161 0.654343 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8265143 2.0748195 1.7396948 Leave Link 202 at Sun Oct 4 18:58:52 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= 104.057372603 ECS= 2.823989429 EG= 0.287122996 EHC= 0.000479632 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.168964660 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1679081972 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 Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999905 -0.009487 -0.001931 -0.009793 Ang= -1.58 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.648975977570672E-01 DIIS: error= 1.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.648975977570672E-01 IErMin= 1 ErrMin= 1.24D-02 ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-03 BMatP= 5.03D-03 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-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=4.75D-03 MaxDP=4.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.408874342210197E-01 Delta-E= -0.024010163536 Rises=F Damp=F DIIS: error= 6.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.408874342210197E-01 IErMin= 2 ErrMin= 6.43D-03 ErrMax= 6.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 5.03D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.43D-02 Coeff-Com: -0.901D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.843D+00 0.184D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.67D-03 MaxDP=4.14D-02 DE=-2.40D-02 OVMax= 3.99D-02 Cycle 3 Pass 1 IDiag 3: E= 0.318690909084580E-01 Delta-E= -0.009018343313 Rises=F Damp=F DIIS: error= 8.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.318690909084580E-01 IErMin= 3 ErrMin= 8.96D-04 ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03 Coeff-Com: 0.489D+00-0.114D+01 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D+00-0.113D+01 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.39D-04 MaxDP=7.78D-03 DE=-9.02D-03 OVMax= 9.91D-03 Cycle 4 Pass 1 IDiag 3: E= 0.315673864767518E-01 Delta-E= -0.000301704432 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.315673864767518E-01 IErMin= 4 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 3.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.142D+00 0.337D+00-0.575D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.142D+00 0.337D+00-0.574D+00 0.138D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=9.23D-04 DE=-3.02D-04 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 3: E= 0.315596314483741E-01 Delta-E= -0.000007755028 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.315596314483741E-01 IErMin= 5 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-01-0.867D-01 0.164D+00-0.672D+00 0.156D+01 Coeff: 0.363D-01-0.867D-01 0.164D+00-0.672D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=4.31D-04 DE=-7.76D-06 OVMax= 7.56D-04 Cycle 6 Pass 1 IDiag 3: E= 0.315587204313488E-01 Delta-E= -0.000000911017 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.315587204313488E-01 IErMin= 6 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-02 0.153D-01-0.330D-01 0.193D+00-0.667D+00 0.150D+01 Coeff: -0.638D-02 0.153D-01-0.330D-01 0.193D+00-0.667D+00 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.18D-04 DE=-9.11D-07 OVMax= 1.81D-04 Cycle 7 Pass 1 IDiag 3: E= 0.315586680047772E-01 Delta-E= -0.000000052427 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.315586680047772E-01 IErMin= 7 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 6.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-03-0.135D-02 0.478D-02-0.470D-01 0.198D+00-0.606D+00 Coeff-Com: 0.145D+01 Coeff: 0.542D-03-0.135D-02 0.478D-02-0.470D-01 0.198D+00-0.606D+00 Coeff: 0.145D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.81D-05 DE=-5.24D-08 OVMax= 2.02D-05 Cycle 8 Pass 1 IDiag 3: E= 0.315586662790963E-01 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.315586662790963E-01 IErMin= 8 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-04 0.204D-03-0.105D-02 0.122D-01-0.530D-01 0.171D+00 Coeff-Com: -0.512D+00 0.138D+01 Coeff: -0.797D-04 0.204D-03-0.105D-02 0.122D-01-0.530D-01 0.171D+00 Coeff: -0.512D+00 0.138D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=1.62D-06 DE=-1.73D-09 OVMax= 2.61D-06 Cycle 9 Pass 1 IDiag 3: E= 0.315586662335932E-01 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.315586662335932E-01 IErMin= 9 ErrMin= 8.35D-08 ErrMax= 8.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 8.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-04-0.558D-04 0.393D-03-0.492D-02 0.215D-01-0.703D-01 Coeff-Com: 0.217D+00-0.675D+00 0.151D+01 Coeff: 0.206D-04-0.558D-04 0.393D-03-0.492D-02 0.215D-01-0.703D-01 Coeff: 0.217D+00-0.675D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.62D-08 MaxDP=4.45D-07 DE=-4.55D-11 OVMax= 4.66D-07 Cycle 10 Pass 1 IDiag 3: E= 0.315586662313478E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.315586662313478E-01 IErMin=10 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 3.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-05 0.124D-04-0.165D-03 0.230D-02-0.102D-01 0.337D-01 Coeff-Com: -0.105D+00 0.341D+00-0.944D+00 0.168D+01 Coeff: -0.385D-05 0.124D-04-0.165D-03 0.230D-02-0.102D-01 0.337D-01 Coeff: -0.105D+00 0.341D+00-0.944D+00 0.168D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.35D-08 MaxDP=1.94D-07 DE=-2.25D-12 OVMax= 1.89D-07 Cycle 11 Pass 1 IDiag 3: E= 0.315586662312057E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.34D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.315586662312057E-01 IErMin=11 ErrMin= 5.34D-09 ErrMax= 5.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 2.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-05-0.510D-05 0.790D-04-0.112D-02 0.496D-02-0.164D-01 Coeff-Com: 0.514D-01-0.168D+00 0.485D+00-0.103D+01 0.168D+01 Coeff: 0.146D-05-0.510D-05 0.790D-04-0.112D-02 0.496D-02-0.164D-01 Coeff: 0.514D-01-0.168D+00 0.485D+00-0.103D+01 0.168D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.33D-09 MaxDP=6.87D-08 DE=-1.42D-13 OVMax= 5.56D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.315586662312E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0006 KE=-5.058054514367D+01 PE=-2.067222130705D+02 EE= 1.181664086832D+02 Leave Link 502 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.53683620D-01-2.91599867D-01 6.23943647D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525758 -0.000362769 -0.000021296 2 1 0.000184228 -0.000064186 0.000219286 3 1 0.000160677 0.000014459 -0.000114650 4 6 -0.000570280 -0.000022104 -0.000250453 5 1 0.000010226 0.000015380 0.000190521 6 6 0.000380674 0.000761781 0.000299268 7 1 0.000099029 0.000143229 -0.000286949 8 1 0.000194457 -0.000500972 -0.000415523 9 6 -0.000404074 -0.000466510 0.000245616 10 1 -0.000182579 0.000258822 0.000228916 11 1 0.000560998 0.000345046 -0.000072772 12 6 0.000302870 0.000208300 -0.000184495 13 1 -0.000137109 -0.000296145 0.000201894 14 6 -0.000070102 0.000055301 0.000075736 15 1 -0.000009416 -0.000083984 -0.000049601 16 1 0.000006159 -0.000005648 -0.000065496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761781 RMS 0.000278571 Leave Link 716 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000835769 RMS 0.000213833 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21383D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= 3.64D-05 DEPred=-3.37D-05 R=-1.08D+00 Trust test=-1.08D+00 RLast= 5.84D-01 DXMaxT set to 8.88D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00415 0.00603 0.01737 0.01829 Eigenvalues --- 0.02937 0.03015 0.03056 0.03227 0.03830 Eigenvalues --- 0.04343 0.05488 0.05623 0.09576 0.10052 Eigenvalues --- 0.12828 0.13483 0.15844 0.16001 0.16004 Eigenvalues --- 0.16010 0.16147 0.16223 0.19560 0.22008 Eigenvalues --- 0.22180 0.26325 0.30325 0.32385 0.32496 Eigenvalues --- 0.32757 0.33234 0.34411 0.34802 0.35868 Eigenvalues --- 0.36023 0.36085 0.36159 0.41568 0.54597 Eigenvalues --- 0.59487 0.88813 Eigenvalue 1 is 5.48D-05 Eigenvector: D24 D22 D20 D25 D23 1 -0.39307 -0.39295 -0.38573 -0.38323 -0.38312 D21 D7 D5 D6 D10 1 -0.37589 0.13430 0.13344 0.13269 0.12634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.47036564D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 3.64D-05 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6773282455D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 8.93D-09 Info= 0 Equed=N FErr= 4.17D-08 BErr= 6.31D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.23D-08 Info= 0 Equed=N FErr= 2.34D-08 BErr= 9.56D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.35D-08 Info= 0 Equed=N FErr= 1.76D-08 BErr= 6.02D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.65D-08 Info= 0 Equed=N FErr= 4.28D-09 BErr= 3.49D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.79D-07 Info= 0 Equed=N FErr= 2.38D-10 BErr= 6.95D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.71D-06 Info= 0 Equed=N FErr= 5.90D-11 BErr= 8.02D-17 Old DIIS coefficients: 1.23288 1.81803 -2.38852 0.58232 -0.24472 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.317150928572E-01 0.317046657771E-01 0.316963053779E-01 0.316817668686E-01 0.316549486014E-01 Energies = 0.315935567292E-01 0.316110739260E-01 0.315601535207E-01 0.315222429502E-01 0.315586662312E-01 Point number 1 has energy 0.3171509286D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.317046657771E-01 0.316963053779E-01 0.316817668686E-01 0.316549486014E-01 0.315935567292E-01 Energies = 0.316110739260E-01 0.315601535207E-01 0.315222429502E-01 0.315586662312E-01 Point number 1 has energy 0.3170466578D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.316963053779E-01 0.316817668686E-01 0.316549486014E-01 0.315935567292E-01 0.316110739260E-01 Energies = 0.315601535207E-01 0.315222429502E-01 0.315586662312E-01 Point number 1 has energy 0.3169630538D-01 and has been removed EnCoef did 11 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.27711 0.69230 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.03058 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11880449 RMS(Int)= 0.03338809 Iteration 2 RMS(Cart)= 0.05681610 RMS(Int)= 0.00184523 Iteration 3 RMS(Cart)= 0.00260821 RMS(Int)= 0.00001126 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001100 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001100 ITry= 1 IFail=0 DXMaxC= 7.58D-01 DCOld= 1.00D+10 DXMaxT= 8.88D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04054 0.00028 -0.00074 -0.00076 -0.00150 2.03904 R2 2.04154 -0.00012 0.00019 0.00062 0.00081 2.04235 R3 2.51477 0.00044 0.00005 -0.00019 -0.00014 2.51463 R4 2.06881 -0.00010 0.00027 0.00067 0.00094 2.06975 R5 2.83365 0.00084 -0.00051 -0.00161 -0.00212 2.83153 R6 2.10041 0.00033 0.00004 -0.00050 -0.00045 2.09995 R7 2.10463 -0.00067 0.00056 0.00132 0.00188 2.10652 R8 2.90004 0.00023 -0.00074 0.00058 -0.00016 2.89988 R9 2.10155 -0.00036 0.00064 0.00139 0.00203 2.10358 R10 2.09609 0.00066 -0.00070 -0.00310 -0.00380 2.09229 R11 2.83681 -0.00003 0.00053 -0.00009 0.00044 2.83725 R12 2.06334 0.00012 0.00023 0.00006 0.00030 2.06363 R13 2.51719 -0.00007 0.00016 -0.00063 -0.00047 2.51671 R14 2.03925 0.00002 -0.00016 0.00002 -0.00014 2.03910 R15 2.04019 -0.00006 -0.00015 0.00045 0.00030 2.04048 A1 1.96801 0.00005 -0.00097 -0.00013 -0.00110 1.96691 A2 2.16881 -0.00007 0.00154 0.00043 0.00197 2.17078 A3 2.14637 0.00002 -0.00057 -0.00031 -0.00088 2.14549 A4 2.10398 -0.00008 -0.00073 -0.00047 -0.00121 2.10278 A5 2.20736 0.00017 0.00189 -0.00013 0.00176 2.20912 A6 1.97184 -0.00009 -0.00116 0.00060 -0.00057 1.97127 A7 1.89172 -0.00002 -0.00146 -0.00065 -0.00211 1.88960 A8 1.89530 -0.00007 0.00072 0.00141 0.00213 1.89744 A9 2.02560 0.00014 0.00240 -0.00024 0.00216 2.02775 A10 1.83794 -0.00003 -0.00032 0.00015 -0.00017 1.83777 A11 1.89599 -0.00002 0.00037 0.00035 0.00073 1.89672 A12 1.90812 -0.00001 -0.00195 -0.00098 -0.00293 1.90519 A13 1.91607 -0.00014 0.00013 0.00391 0.00399 1.92006 A14 1.90374 -0.00016 -0.00079 -0.00069 -0.00146 1.90228 A15 1.97642 0.00059 0.00340 -0.00679 -0.00340 1.97303 A16 1.83523 0.00011 -0.00101 -0.00128 -0.00227 1.83296 A17 1.91299 -0.00030 -0.00684 -0.00513 -0.01197 1.90102 A18 1.91405 -0.00013 0.00480 0.01047 0.01530 1.92935 A19 2.01099 0.00032 0.00391 -0.00533 -0.00143 2.00955 A20 2.14991 -0.00017 -0.00391 0.00412 0.00020 2.15011 A21 2.12229 -0.00015 -0.00008 0.00120 0.00111 2.12340 A22 2.16460 -0.00004 -0.00027 0.00061 0.00035 2.16495 A23 2.14936 0.00002 -0.00000 -0.00028 -0.00028 2.14908 A24 1.96922 0.00002 0.00027 -0.00033 -0.00007 1.96916 D1 3.14041 0.00007 -0.00286 -0.00040 -0.00326 3.13715 D2 -0.00162 0.00007 -0.00050 0.00394 0.00344 0.00181 D3 -0.00486 0.00014 -0.00208 -0.00243 -0.00451 -0.00938 D4 3.13629 0.00013 0.00028 0.00191 0.00218 3.13847 D5 2.19924 0.00003 -0.03538 -0.06947 -0.10485 2.09439 D6 -2.09582 -0.00006 -0.03614 -0.06891 -0.10505 -2.20087 D7 0.06118 -0.00003 -0.03640 -0.06925 -0.10565 -0.04448 D8 -0.94277 0.00002 -0.03317 -0.06541 -0.09858 -1.04135 D9 1.04536 -0.00007 -0.03393 -0.06485 -0.09878 0.94658 D10 -3.08083 -0.00004 -0.03420 -0.06519 -0.09939 3.10297 D11 0.87640 0.00003 0.00688 -0.02258 -0.01570 0.86070 D12 2.87875 -0.00001 0.00531 -0.02236 -0.01705 2.86169 D13 -1.26787 0.00010 0.01327 -0.01404 -0.00078 -1.26865 D14 -1.25941 -0.00003 0.00682 -0.02183 -0.01502 -1.27443 D15 0.74294 -0.00006 0.00524 -0.02161 -0.01637 0.72656 D16 2.87950 0.00005 0.01320 -0.01329 -0.00009 2.87941 D17 3.02671 0.00003 0.00803 -0.02168 -0.01365 3.01306 D18 -1.25413 -0.00001 0.00645 -0.02146 -0.01501 -1.26913 D19 0.88244 0.00010 0.01441 -0.01314 0.00127 0.88371 D20 0.12985 0.00008 0.14744 0.16424 0.31169 0.44154 D21 -3.01420 -0.00006 0.13802 0.15958 0.29764 -2.71656 D22 -2.01613 0.00007 0.14996 0.16776 0.31768 -1.69845 D23 1.12301 -0.00006 0.14055 0.16310 0.30363 1.42664 D24 2.26067 0.00017 0.15237 0.16632 0.31868 2.57935 D25 -0.88338 0.00004 0.14296 0.16166 0.30463 -0.57874 D26 0.00424 -0.00001 0.00781 0.00960 0.01742 0.02166 D27 -3.13806 0.00008 0.00945 0.01028 0.01974 -3.11831 D28 -3.13996 -0.00015 -0.00216 0.00465 0.00247 -3.13749 D29 0.00093 -0.00006 -0.00051 0.00532 0.00479 0.00572 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.757620 0.001800 NO RMS Displacement 0.169081 0.001200 NO Predicted change in Energy=-6.260104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:52 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 -2.166966 -1.006146 0.002850 2 1 0 -1.444310 -1.641001 0.491728 3 1 0 -3.108367 -1.506217 -0.175336 4 6 0 -1.942492 0.258500 -0.345005 5 1 0 -2.722229 0.844409 -0.843328 6 6 0 -0.675818 1.030871 -0.134959 7 1 0 -0.296534 1.354620 -1.128037 8 1 0 -0.917602 1.973331 0.409017 9 6 0 0.450026 0.296652 0.605475 10 1 0 0.612236 -0.707294 0.152795 11 1 0 1.401049 0.840580 0.445572 12 6 0 0.178115 0.130934 2.072727 13 1 0 -0.877581 0.133210 2.352051 14 6 0 1.140740 -0.028076 2.979218 15 1 0 2.194460 -0.032918 2.746857 16 1 0 0.943221 -0.168032 4.031510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079015 0.000000 3 H 1.080767 1.797839 0.000000 4 C 1.330684 2.134574 2.121857 0.000000 5 H 2.109238 3.097210 2.474017 1.095265 0.000000 6 C 2.528231 2.849950 3.515074 1.498379 2.173558 7 H 3.217240 3.593712 4.122916 2.126922 2.495069 8 H 3.256250 3.653445 4.153093 2.135321 2.469719 9 C 2.984809 2.712184 4.064746 2.574687 3.530194 10 H 2.799243 2.283871 3.819533 2.776184 3.810341 11 H 4.041921 3.775770 5.121310 3.484694 4.320034 12 C 3.328175 2.876035 4.305232 3.218490 4.174257 13 H 2.911939 2.632453 3.748575 2.902386 3.757523 14 C 4.555909 3.933397 5.494636 4.543006 5.504145 15 H 5.243928 4.572984 6.231356 5.172901 6.150850 16 H 5.158081 4.516636 5.991966 5.259577 6.182605 6 7 8 9 10 6 C 0.000000 7 H 1.111248 0.000000 8 H 1.114720 1.769481 0.000000 9 C 1.534550 2.163726 2.172615 0.000000 10 H 2.182453 2.591888 3.097064 1.113166 0.000000 11 H 2.164856 2.371132 2.580815 1.107191 1.761777 12 C 2.532383 3.459420 2.713477 1.501408 2.139445 13 H 2.651740 3.733694 2.676384 2.199950 2.786168 14 C 3.757572 4.565867 3.853354 2.493429 2.954543 15 H 4.204165 4.810937 4.378980 2.781579 3.112455 16 H 4.627971 5.520542 4.601147 3.492404 3.929985 11 12 13 14 15 11 H 0.000000 12 C 2.155643 0.000000 13 H 3.054045 1.092027 0.000000 14 C 2.691038 1.331787 2.119663 0.000000 15 H 2.586197 2.132356 3.101758 1.079046 0.000000 16 H 3.753112 2.124052 2.495325 1.079777 1.798384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 5.43D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843277 1.162402 -0.258270 2 1 0 1.011369 1.562401 -0.817024 3 1 0 2.658542 1.865545 -0.163456 4 6 0 1.876703 -0.059166 0.268390 5 1 0 2.757835 -0.401835 0.821373 6 6 0 0.796592 -1.094767 0.190718 7 1 0 1.209633 -1.991222 -0.319808 8 1 0 0.549816 -1.432388 1.224021 9 6 0 -0.494782 -0.673957 -0.523507 10 1 0 -0.252875 -0.210383 -1.506217 11 1 0 -1.081677 -1.579797 -0.770247 12 6 0 -1.322963 0.288286 0.278011 13 1 0 -0.767063 0.887055 1.002562 14 6 0 -2.637488 0.428714 0.116896 15 1 0 -3.224795 -0.144274 -0.583886 16 1 0 -3.228818 1.135823 0.679253 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1860536 2.0001944 1.7151380 Leave Link 202 at Sun Oct 4 18:58:52 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.896238723 ECS= 2.824736739 EG= 0.287283457 EHC= 0.000479911 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.008738829 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0076823665 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 Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999861 0.007253 0.004035 0.014492 Ang= 1.91 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.927773028967351E-01 DIIS: error= 1.67D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.927773028967351E-01 IErMin= 1 ErrMin= 1.67D-02 ErrMax= 1.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-03 BMatP= 9.30D-03 IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-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=6.45D-03 MaxDP=5.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.484672507849950E-01 Delta-E= -0.044310052112 Rises=F Damp=F DIIS: error= 8.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.484672507849950E-01 IErMin= 2 ErrMin= 8.48D-03 ErrMax= 8.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 9.30D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.48D-02 Coeff-Com: -0.896D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.820D+00 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.22D-03 MaxDP=5.42D-02 DE=-4.43D-02 OVMax= 5.32D-02 Cycle 3 Pass 1 IDiag 3: E= 0.320667475351399E-01 Delta-E= -0.016400503250 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.320667475351399E-01 IErMin= 3 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-05 BMatP= 2.35D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.479D+00-0.113D+01 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.473D+00-0.112D+01 0.164D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=1.01D-02 DE=-1.64D-02 OVMax= 1.23D-02 Cycle 4 Pass 1 IDiag 3: E= 0.315002507543056E-01 Delta-E= -0.000566496781 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.315002507543056E-01 IErMin= 4 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 7.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.135D+00 0.325D+00-0.567D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.135D+00 0.324D+00-0.566D+00 0.138D+01 Gap= 0.417 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=1.52D-03 DE=-5.66D-04 OVMax= 2.23D-03 Cycle 5 Pass 1 IDiag 3: E= 0.314858693894564E-01 Delta-E= -0.000014381365 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314858693894564E-01 IErMin= 5 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.636D-01 0.135D+00-0.625D+00 0.153D+01 Coeff: 0.260D-01-0.636D-01 0.135D+00-0.625D+00 0.153D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=6.50D-05 MaxDP=4.89D-04 DE=-1.44D-05 OVMax= 9.31D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314841824852294E-01 Delta-E= -0.000001686904 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314841824852294E-01 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 2.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.875D-02-0.255D-01 0.189D+00-0.697D+00 0.153D+01 Coeff: -0.350D-02 0.875D-02-0.255D-01 0.189D+00-0.697D+00 0.153D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=1.44D-04 DE=-1.69D-06 OVMax= 2.46D-04 Cycle 7 Pass 1 IDiag 3: E= 0.314840698480054E-01 Delta-E= -0.000000112637 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314840698480054E-01 IErMin= 7 ErrMin= 3.31D-06 ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-03-0.802D-03 0.558D-02-0.618D-01 0.259D+00-0.710D+00 Coeff-Com: 0.151D+01 Coeff: 0.275D-03-0.802D-03 0.558D-02-0.618D-01 0.259D+00-0.710D+00 Coeff: 0.151D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.20D-05 DE=-1.13D-07 OVMax= 2.80D-05 Cycle 8 Pass 1 IDiag 3: E= 0.314840658175797E-01 Delta-E= -0.000000004030 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314840658175797E-01 IErMin= 8 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 6.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-04 0.278D-03-0.199D-02 0.219D-01-0.915D-01 0.257D+00 Coeff-Com: -0.651D+00 0.147D+01 Coeff: -0.951D-04 0.278D-03-0.199D-02 0.219D-01-0.915D-01 0.257D+00 Coeff: -0.651D+00 0.147D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=4.45D-06 DE=-4.03D-09 OVMax= 4.73D-06 Cycle 9 Pass 1 IDiag 3: E= 0.314840656056674E-01 Delta-E= -0.000000000212 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314840656056674E-01 IErMin= 9 ErrMin= 2.97D-07 ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-04-0.137D-03 0.141D-02-0.165D-01 0.697D-01-0.198D+00 Coeff-Com: 0.524D+00-0.144D+01 0.206D+01 Coeff: 0.407D-04-0.137D-03 0.141D-02-0.165D-01 0.697D-01-0.198D+00 Coeff: 0.524D+00-0.144D+01 0.206D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.92D-06 DE=-2.12D-10 OVMax= 3.08D-06 Cycle 10 Pass 1 IDiag 3: E= 0.314840655588284E-01 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314840655588284E-01 IErMin=10 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 5.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.745D-04-0.782D-03 0.914D-02-0.385D-01 0.109D+00 Coeff-Com: -0.290D+00 0.830D+00-0.145D+01 0.183D+01 Coeff: -0.219D-04 0.745D-04-0.782D-03 0.914D-02-0.385D-01 0.109D+00 Coeff: -0.290D+00 0.830D+00-0.145D+01 0.183D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.03D-06 DE=-4.68D-11 OVMax= 1.09D-06 Cycle 11 Pass 1 IDiag 3: E= 0.314840655543946E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314840655543946E-01 IErMin=11 ErrMin= 1.54D-08 ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 4.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-05-0.287D-04 0.328D-03-0.388D-02 0.164D-01-0.466D-01 Coeff-Com: 0.124D+00-0.359D+00 0.655D+00-0.990D+00 0.160D+01 Coeff: 0.807D-05-0.287D-04 0.328D-03-0.388D-02 0.164D-01-0.466D-01 Coeff: 0.124D+00-0.359D+00 0.655D+00-0.990D+00 0.160D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.57D-07 DE=-4.43D-12 OVMax= 1.55D-07 Cycle 12 Pass 1 IDiag 3: E= 0.314840655541104E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.99D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.314840655541104E-01 IErMin=12 ErrMin= 4.99D-09 ErrMax= 4.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 2.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-05 0.104D-04-0.132D-03 0.158D-02-0.668D-02 0.190D-01 Coeff-Com: -0.505D-01 0.147D+00-0.271D+00 0.429D+00-0.867D+00 0.160D+01 Coeff: -0.277D-05 0.104D-04-0.132D-03 0.158D-02-0.668D-02 0.190D-01 Coeff: -0.505D-01 0.147D+00-0.271D+00 0.429D+00-0.867D+00 0.160D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=2.97D-08 DE=-2.84D-13 OVMax= 3.74D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314840655541E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0006 KE=-5.058012765694D+01 PE=-2.063956711623D+02 EE= 1.179996005183D+02 Leave Link 502 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.49163470D-01-2.65203055D-01-1.06777626D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000986973 -0.000523311 0.000009243 2 1 0.000399062 -0.000157580 0.000269838 3 1 0.000305630 0.000059051 -0.000182866 4 6 -0.001145965 0.000012685 -0.000455237 5 1 0.000059877 -0.000061161 0.000282330 6 6 0.000512242 0.001222932 0.000901089 7 1 0.000193175 0.000240462 -0.000499946 8 1 0.000315854 -0.000948430 -0.000515156 9 6 -0.000754839 -0.000981722 0.000348167 10 1 -0.000329005 0.000464808 0.000154068 11 1 0.001116434 0.000670600 0.000082547 12 6 0.000438545 0.000011499 -0.000568818 13 1 -0.000122604 -0.000045951 -0.000104312 14 6 -0.000124520 -0.000065024 0.000334074 15 1 0.000086430 -0.000088166 -0.000016487 16 1 0.000036657 0.000189308 -0.000038535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222932 RMS 0.000497031 Leave Link 716 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001513048 RMS 0.000339690 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33969D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -7.46D-05 DEPred=-6.26D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 1.4940D+00 2.3971D+00 Trust test= 1.19D+00 RLast= 7.99D-01 DXMaxT set to 1.49D+00 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00445 0.00570 0.01741 0.01855 Eigenvalues --- 0.02989 0.03014 0.03027 0.03192 0.03856 Eigenvalues --- 0.04344 0.05484 0.05620 0.09549 0.10064 Eigenvalues --- 0.13078 0.13711 0.15931 0.15999 0.16005 Eigenvalues --- 0.16013 0.16131 0.16224 0.19781 0.21859 Eigenvalues --- 0.22205 0.26360 0.30334 0.32376 0.32505 Eigenvalues --- 0.32786 0.33203 0.34397 0.34912 0.35854 Eigenvalues --- 0.36022 0.36086 0.36210 0.40355 0.53179 Eigenvalues --- 0.59468 0.82128 Eigenvalue 1 is 5.24D-05 Eigenvector: D22 D24 D20 D23 D25 1 -0.39100 -0.38958 -0.38346 -0.38289 -0.38147 D21 D7 D5 D6 D10 1 -0.37535 0.13997 0.13886 0.13818 0.13222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.82989066D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -7.46D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4945982395D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.25D-09 Info= 0 Equed=N FErr= 4.38D-08 BErr= 6.34D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.36D-08 Info= 0 Equed=N FErr= 2.05D-08 BErr= 4.47D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.27D-08 Info= 0 Equed=N FErr= 8.69D-09 BErr= 6.54D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.27D-07 Info= 0 Equed=N FErr= 2.39D-09 BErr= 6.74D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.81D-07 Info= 0 Equed=N FErr= 4.65D-10 BErr= 6.40D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.22D-06 Info= 0 Equed=N FErr= 8.52D-11 BErr= 6.19D-17 Old DIIS coefficients: 0.95304 0.81656 1.17352 -2.77308 0.82996 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75777 0.64926 0.93307 -2.00000 0.65990 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04314920 RMS(Int)= 0.00068408 Iteration 2 RMS(Cart)= 0.00098974 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001080 ITry= 1 IFail=0 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03904 0.00048 -0.00020 0.00069 0.00049 2.03953 R2 2.04235 -0.00026 0.00009 -0.00036 -0.00027 2.04208 R3 2.51463 0.00066 -0.00006 0.00028 0.00023 2.51486 R4 2.06975 -0.00020 0.00011 -0.00034 -0.00023 2.06952 R5 2.83153 0.00151 -0.00029 0.00137 0.00108 2.83261 R6 2.09995 0.00058 -0.00015 0.00071 0.00056 2.10052 R7 2.10652 -0.00112 0.00041 -0.00171 -0.00130 2.10522 R8 2.89988 0.00027 -0.00000 0.00064 0.00063 2.90051 R9 2.10358 -0.00053 0.00026 -0.00069 -0.00043 2.10315 R10 2.09229 0.00128 -0.00043 0.00128 0.00085 2.09314 R11 2.83725 -0.00044 -0.00012 -0.00047 -0.00059 2.83666 R12 2.06363 0.00009 -0.00006 0.00036 0.00030 2.06393 R13 2.51671 0.00018 0.00001 -0.00025 -0.00024 2.51647 R14 2.03910 0.00009 0.00001 0.00013 0.00014 2.03924 R15 2.04048 -0.00007 0.00008 0.00001 0.00009 2.04058 A1 1.96691 0.00011 -0.00009 0.00065 0.00057 1.96748 A2 2.17078 -0.00019 0.00013 -0.00100 -0.00088 2.16990 A3 2.14549 0.00008 -0.00004 0.00035 0.00031 2.14580 A4 2.10278 -0.00008 -0.00007 0.00020 0.00013 2.10291 A5 2.20912 0.00012 -0.00006 -0.00037 -0.00043 2.20869 A6 1.97127 -0.00004 0.00013 0.00017 0.00030 1.97157 A7 1.88960 -0.00008 0.00002 -0.00051 -0.00049 1.88911 A8 1.89744 -0.00003 0.00011 0.00058 0.00068 1.89812 A9 2.02775 0.00027 0.00017 -0.00028 -0.00011 2.02765 A10 1.83777 0.00002 0.00025 -0.00009 0.00016 1.83793 A11 1.89672 0.00001 0.00013 0.00044 0.00058 1.89730 A12 1.90519 -0.00020 -0.00066 -0.00013 -0.00079 1.90440 A13 1.92006 -0.00014 0.00033 0.00075 0.00107 1.92113 A14 1.90228 0.00023 0.00041 -0.00004 0.00041 1.90269 A15 1.97303 -0.00016 -0.00195 -0.00243 -0.00436 1.96867 A16 1.83296 0.00009 0.00011 0.00081 0.00089 1.83385 A17 1.90102 0.00016 0.00051 -0.00120 -0.00070 1.90031 A18 1.92935 -0.00015 0.00072 0.00237 0.00309 1.93244 A19 2.00955 -0.00034 -0.00145 -0.00248 -0.00391 2.00565 A20 2.15011 0.00042 0.00092 0.00260 0.00354 2.15365 A21 2.12340 -0.00008 0.00049 -0.00015 0.00036 2.12377 A22 2.16495 0.00001 0.00018 0.00013 0.00031 2.16525 A23 2.14908 0.00001 -0.00008 -0.00000 -0.00008 2.14900 A24 1.96916 -0.00002 -0.00010 -0.00013 -0.00023 1.96893 D1 3.13715 0.00005 -0.00108 0.00267 0.00159 3.13874 D2 0.00181 0.00005 -0.00054 0.00371 0.00316 0.00498 D3 -0.00938 0.00021 -0.00098 0.00317 0.00219 -0.00719 D4 3.13847 0.00021 -0.00045 0.00421 0.00376 -3.14096 D5 2.09439 0.00001 -0.00468 -0.02901 -0.03369 2.06070 D6 -2.20087 -0.00003 -0.00432 -0.02909 -0.03341 -2.23428 D7 -0.04448 -0.00013 -0.00499 -0.02899 -0.03398 -0.07846 D8 -1.04135 0.00001 -0.00418 -0.02804 -0.03222 -1.07357 D9 0.94658 -0.00002 -0.00382 -0.02811 -0.03193 0.91464 D10 3.10297 -0.00012 -0.00449 -0.02802 -0.03251 3.07046 D11 0.86070 -0.00003 -0.00629 -0.00485 -0.01114 0.84956 D12 2.86169 0.00012 -0.00576 -0.00349 -0.00926 2.85243 D13 -1.26865 -0.00002 -0.00583 -0.00216 -0.00799 -1.27664 D14 -1.27443 -0.00012 -0.00655 -0.00433 -0.01087 -1.28530 D15 0.72656 0.00003 -0.00601 -0.00297 -0.00899 0.71758 D16 2.87941 -0.00011 -0.00608 -0.00164 -0.00772 2.87169 D17 3.01306 -0.00003 -0.00657 -0.00439 -0.01095 3.00211 D18 -1.26913 0.00012 -0.00603 -0.00303 -0.00907 -1.27820 D19 0.88371 -0.00002 -0.00610 -0.00170 -0.00780 0.87592 D20 0.44154 -0.00010 0.00859 0.06395 0.07255 0.51409 D21 -2.71656 -0.00003 0.01093 0.06155 0.07250 -2.64405 D22 -1.69845 0.00008 0.00913 0.06551 0.07464 -1.62380 D23 1.42664 0.00015 0.01147 0.06311 0.07459 1.50123 D24 2.57935 -0.00003 0.00838 0.06391 0.07226 2.65162 D25 -0.57874 0.00003 0.01072 0.06152 0.07221 -0.50653 D26 0.02166 -0.00011 -0.00012 0.00060 0.00049 0.02215 D27 -3.11831 -0.00019 -0.00108 0.00141 0.00033 -3.11798 D28 -3.13749 -0.00004 0.00237 -0.00196 0.00040 -3.13709 D29 0.00572 -0.00012 0.00140 -0.00116 0.00024 0.00596 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.174424 0.001800 NO RMS Displacement 0.043173 0.001200 NO Predicted change in Energy=-1.663579D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:53 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 -2.177168 -1.003937 -0.024640 2 1 0 -1.449970 -1.660693 0.427782 3 1 0 -3.125851 -1.490176 -0.201608 4 6 0 -1.948286 0.270225 -0.333130 5 1 0 -2.732668 0.879863 -0.794023 6 6 0 -0.668999 1.023157 -0.124856 7 1 0 -0.290744 1.347851 -1.118350 8 1 0 -0.893318 1.964829 0.426508 9 6 0 0.450095 0.267745 0.605113 10 1 0 0.588330 -0.740001 0.153476 11 1 0 1.410277 0.793377 0.435908 12 6 0 0.182929 0.109355 2.073728 13 1 0 -0.873516 0.061392 2.346657 14 6 0 1.146519 0.013055 2.987804 15 1 0 2.200704 0.059383 2.761865 16 1 0 0.949613 -0.122003 4.040900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079273 0.000000 3 H 1.080622 1.798272 0.000000 4 C 1.330805 2.134420 2.122020 0.000000 5 H 2.109321 3.097184 2.474395 1.095143 0.000000 6 C 2.528583 2.849277 3.515516 1.498953 2.174178 7 H 3.207134 3.575705 4.114929 2.127274 2.507428 8 H 3.265790 3.668007 4.161225 2.135812 2.459687 9 C 2.986014 2.713036 4.065522 2.575371 3.530191 10 H 2.783769 2.253349 3.805783 2.773402 3.814543 11 H 4.038838 3.768759 5.118349 3.484975 4.322524 12 C 3.348526 2.916944 4.322461 3.218838 4.161536 13 H 2.908176 2.641961 3.738185 2.894823 3.740349 14 C 4.599565 4.012095 5.539422 4.546708 5.486499 15 H 5.297266 4.661977 6.289316 5.180498 6.136423 16 H 5.204151 4.602193 6.039882 5.261539 6.159497 6 7 8 9 10 6 C 0.000000 7 H 1.111545 0.000000 8 H 1.114032 1.769278 0.000000 9 C 1.534885 2.164670 2.171809 0.000000 10 H 2.183362 2.597968 3.096116 1.112941 0.000000 11 H 2.165790 2.369943 2.584364 1.107642 1.762560 12 C 2.528752 3.456529 2.704519 1.501097 2.138486 13 H 2.659925 3.741774 2.703782 2.197158 2.754863 14 C 3.742335 4.550594 3.811902 2.495414 2.985312 15 H 4.182967 4.787852 4.319443 2.785610 3.168984 16 H 4.613548 5.506070 4.562356 3.493716 3.952786 11 12 13 14 15 11 H 0.000000 12 C 2.157944 0.000000 13 H 3.066346 1.092185 0.000000 14 C 2.681538 1.331659 2.119894 0.000000 15 H 2.563903 2.132475 3.102134 1.079120 0.000000 16 H 3.747813 2.123935 2.495574 1.079826 1.798350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.23D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879948 1.136510 -0.259927 2 1 0 1.076581 1.538559 -0.858082 3 1 0 2.703940 1.826830 -0.149289 4 6 0 1.870807 -0.074090 0.292707 5 1 0 2.723167 -0.420047 0.886958 6 6 0 0.776197 -1.093160 0.191777 7 1 0 1.185197 -1.993985 -0.314942 8 1 0 0.505324 -1.430711 1.218303 9 6 0 -0.496018 -0.649720 -0.543548 10 1 0 -0.230259 -0.175651 -1.514768 11 1 0 -1.088115 -1.546179 -0.813090 12 6 0 -1.324445 0.313153 0.256376 13 1 0 -0.759244 0.943590 0.946278 14 6 0 -2.646246 0.419682 0.134678 15 1 0 -3.242606 -0.185261 -0.530829 16 1 0 -3.235444 1.128600 0.697088 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2671045 1.9821400 1.7116897 Leave Link 202 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.853546701 ECS= 2.824372688 EG= 0.287281636 EHC= 0.000479771 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.965680796 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9646243336 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 Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 -0.000431 0.001655 0.003922 Ang= -0.49 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:53 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.354126596466529E-01 DIIS: error= 3.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.354126596466529E-01 IErMin= 1 ErrMin= 3.94D-03 ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 6.30D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-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=1.63D-03 MaxDP=1.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.325248526424105E-01 Delta-E= -0.002887807004 Rises=F Damp=F DIIS: error= 2.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.325248526424105E-01 IErMin= 2 ErrMin= 2.06D-03 ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 6.30D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02 Coeff-Com: -0.866D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.848D+00 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.58D-03 MaxDP=1.23D-02 DE=-2.89D-03 OVMax= 1.24D-02 Cycle 3 Pass 1 IDiag 3: E= 0.314927903467890E-01 Delta-E= -0.001032062296 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314927903467890E-01 IErMin= 3 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.493D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.492D+00-0.115D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=1.99D-03 DE=-1.03D-03 OVMax= 2.65D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314629753765701E-01 Delta-E= -0.000029814970 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314629753765701E-01 IErMin= 4 ErrMin= 4.30D-05 ErrMax= 4.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 4.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D+00 0.498D+00-0.792D+00 0.151D+01 Coeff: -0.211D+00 0.498D+00-0.792D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=2.86D-04 DE=-2.98D-05 OVMax= 4.31D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314621839246172E-01 Delta-E= -0.000000791452 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314621839246172E-01 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-01-0.203D+00 0.329D+00-0.797D+00 0.159D+01 Coeff: 0.859D-01-0.203D+00 0.329D+00-0.797D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=8.89D-05 DE=-7.91D-07 OVMax= 1.69D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314621175670311E-01 Delta-E= -0.000000066358 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314621175670311E-01 IErMin= 6 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 8.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-01 0.646D-01-0.105D+00 0.268D+00-0.703D+00 0.150D+01 Coeff: -0.274D-01 0.646D-01-0.105D+00 0.268D+00-0.703D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=2.24D-05 DE=-6.64D-08 OVMax= 4.01D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314621137922870E-01 Delta-E= -0.000000003775 Rises=F Damp=F DIIS: error= 5.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314621137922870E-01 IErMin= 7 ErrMin= 5.47D-07 ErrMax= 5.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-02-0.119D-01 0.195D-01-0.537D-01 0.173D+00-0.586D+00 Coeff-Com: 0.145D+01 Coeff: 0.504D-02-0.119D-01 0.195D-01-0.537D-01 0.173D+00-0.586D+00 Coeff: 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.82D-07 MaxDP=4.18D-06 DE=-3.77D-09 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314621136145661E-01 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314621136145661E-01 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-03 0.223D-02-0.371D-02 0.110D-01-0.411D-01 0.169D+00 Coeff-Com: -0.558D+00 0.142D+01 Coeff: -0.942D-03 0.223D-02-0.371D-02 0.110D-01-0.411D-01 0.169D+00 Coeff: -0.558D+00 0.142D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.13D-06 DE=-1.78D-10 OVMax= 1.09D-06 Cycle 9 Pass 1 IDiag 3: E= 0.314621136054143E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314621136054143E-01 IErMin= 9 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.591D-03 0.104D-02-0.392D-02 0.192D-01-0.992D-01 Coeff-Com: 0.384D+00-0.134D+01 0.204D+01 Coeff: 0.248D-03-0.591D-03 0.104D-02-0.392D-02 0.192D-01-0.992D-01 Coeff: 0.384D+00-0.134D+01 0.204D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.91D-08 MaxDP=7.95D-07 DE=-9.15D-12 OVMax= 7.97D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314621136029984E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314621136029984E-01 IErMin=10 ErrMin= 1.69D-08 ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 2.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-04 0.884D-04-0.182D-03 0.102D-02-0.658D-02 0.392D-01 Coeff-Com: -0.163D+00 0.623D+00-0.120D+01 0.171D+01 Coeff: -0.365D-04 0.884D-04-0.182D-03 0.102D-02-0.658D-02 0.392D-01 Coeff: -0.163D+00 0.623D+00-0.120D+01 0.171D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=2.60D-07 DE=-2.42D-12 OVMax= 2.58D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314621136029416E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.99D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314621136029416E-01 IErMin=11 ErrMin= 3.99D-09 ErrMax= 3.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-05-0.167D-04 0.441D-04-0.358D-03 0.263D-02-0.165D-01 Coeff-Com: 0.701D-01-0.276D+00 0.566D+00-0.985D+00 0.164D+01 Coeff: 0.671D-05-0.167D-04 0.441D-04-0.358D-03 0.263D-02-0.165D-01 Coeff: 0.701D-01-0.276D+00 0.566D+00-0.985D+00 0.164D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=3.59D-08 DE=-5.68D-14 OVMax= 3.28D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314621136029E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0006 KE=-5.057902717285D+01 PE=-2.063101783987D+02 EE= 1.179560433515D+02 Leave Link 502 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.45944931D-01-2.59264008D-01-1.25534009D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751664 -0.000386202 0.000023483 2 1 0.000291768 -0.000125110 0.000177053 3 1 0.000252312 0.000057474 -0.000128335 4 6 -0.000874286 0.000045274 -0.000324740 5 1 0.000084966 -0.000057164 0.000215653 6 6 0.000406380 0.000854715 0.000590353 7 1 0.000118876 0.000150939 -0.000378076 8 1 0.000251976 -0.000691159 -0.000400313 9 6 -0.000562928 -0.000682235 0.000235888 10 1 -0.000231489 0.000425734 0.000092942 11 1 0.000843659 0.000480139 0.000122998 12 6 0.000269193 -0.000049446 -0.000413938 13 1 -0.000140104 -0.000064912 0.000031460 14 6 -0.000032138 -0.000059220 0.000237389 15 1 0.000054712 -0.000074872 -0.000034249 16 1 0.000018767 0.000176046 -0.000047571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874286 RMS 0.000365116 Leave Link 716 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.3 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 0.001089874 RMS 0.000247635 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24764D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 DE= -2.20D-05 DEPred=-1.66D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.5126D+00 5.9630D-01 Trust test= 1.32D+00 RLast= 1.99D-01 DXMaxT set to 1.49D+00 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00398 0.00522 0.01744 0.01799 Eigenvalues --- 0.02811 0.03016 0.03038 0.03107 0.03833 Eigenvalues --- 0.04294 0.05399 0.05512 0.09418 0.10059 Eigenvalues --- 0.13073 0.13737 0.14312 0.15993 0.16005 Eigenvalues --- 0.16008 0.16060 0.16153 0.17765 0.21793 Eigenvalues --- 0.22149 0.26319 0.30329 0.32367 0.32378 Eigenvalues --- 0.32599 0.33013 0.34172 0.34848 0.35752 Eigenvalues --- 0.35952 0.36050 0.36093 0.37681 0.48591 Eigenvalues --- 0.59459 0.68937 Eigenvalue 1 is 8.91D-05 Eigenvector: D24 D22 D20 D25 D23 1 -0.39383 -0.39374 -0.38671 -0.38662 -0.38653 D21 D7 D5 D6 D10 1 -0.37950 0.13096 0.12931 0.12892 0.12355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.79780479D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -2.20D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3278999158D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 7.81D-09 Info= 0 Equed=N FErr= 3.83D-08 BErr= 3.33D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.49D-08 Info= 0 Equed=N FErr= 1.05D-08 BErr= 3.54D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.14D-07 Info= 0 Equed=N FErr= 1.36D-09 BErr= 3.39D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.33D-07 Info= 0 Equed=N FErr= 6.90D-10 BErr= 2.41D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.16D-07 Info= 0 Equed=N FErr= 4.80D-10 BErr= 9.91D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.65D-06 Info= 0 Equed=N FErr= 3.12D-11 BErr= 2.91D-17 Old DIIS coefficients: 3.28719 -3.85168 0.99060 1.56309 -0.98921 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03261 -2.00000 0.61253 0.96653 -0.61167 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03341069 RMS(Int)= 0.00043076 Iteration 2 RMS(Cart)= 0.00063033 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000239 ITry= 1 IFail=0 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.49D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03953 0.00035 0.00053 0.00063 0.00116 2.04069 R2 2.04208 -0.00023 -0.00047 -0.00045 -0.00092 2.04116 R3 2.51486 0.00049 0.00022 0.00025 0.00047 2.51532 R4 2.06952 -0.00018 -0.00045 -0.00041 -0.00086 2.06866 R5 2.83261 0.00109 0.00139 0.00107 0.00246 2.83507 R6 2.10052 0.00042 0.00057 0.00066 0.00122 2.10174 R7 2.10522 -0.00083 -0.00131 -0.00164 -0.00295 2.10227 R8 2.90051 0.00019 0.00009 0.00059 0.00069 2.90120 R9 2.10315 -0.00045 -0.00081 -0.00087 -0.00168 2.10148 R10 2.09314 0.00094 0.00185 0.00110 0.00295 2.09609 R11 2.83666 -0.00024 -0.00032 -0.00023 -0.00055 2.83612 R12 2.06393 0.00015 0.00025 0.00050 0.00076 2.06469 R13 2.51647 0.00013 0.00019 -0.00030 -0.00011 2.51636 R14 2.03924 0.00006 0.00008 0.00014 0.00022 2.03946 R15 2.04058 -0.00007 -0.00013 -0.00003 -0.00017 2.04041 A1 1.96748 0.00007 0.00031 0.00064 0.00095 1.96843 A2 2.16990 -0.00014 -0.00060 -0.00099 -0.00160 2.16831 A3 2.14580 0.00006 0.00030 0.00035 0.00065 2.14645 A4 2.10291 -0.00004 0.00023 0.00033 0.00056 2.10346 A5 2.20869 0.00009 -0.00006 -0.00033 -0.00039 2.20830 A6 1.97157 -0.00005 -0.00016 -0.00001 -0.00018 1.97139 A7 1.88911 -0.00007 -0.00025 -0.00083 -0.00108 1.88803 A8 1.89812 -0.00001 0.00000 0.00068 0.00068 1.89880 A9 2.02765 0.00021 0.00044 -0.00006 0.00039 2.02803 A10 1.83793 0.00001 0.00015 0.00011 0.00026 1.83820 A11 1.89730 0.00001 0.00038 0.00047 0.00086 1.89815 A12 1.90440 -0.00016 -0.00075 -0.00036 -0.00111 1.90329 A13 1.92113 -0.00019 -0.00095 0.00038 -0.00058 1.92055 A14 1.90269 0.00016 0.00081 -0.00003 0.00079 1.90348 A15 1.96867 0.00006 -0.00042 -0.00230 -0.00272 1.96595 A16 1.83385 0.00009 0.00121 0.00076 0.00198 1.83583 A17 1.90031 0.00009 0.00153 -0.00048 0.00105 1.90136 A18 1.93244 -0.00021 -0.00210 0.00189 -0.00020 1.93224 A19 2.00565 -0.00005 -0.00043 -0.00188 -0.00230 2.00335 A20 2.15365 0.00011 0.00047 0.00210 0.00258 2.15623 A21 2.12377 -0.00006 -0.00003 -0.00023 -0.00025 2.12352 A22 2.16525 -0.00002 -0.00005 -0.00002 -0.00007 2.16518 A23 2.14900 0.00002 0.00006 0.00003 0.00009 2.14910 A24 1.96893 0.00000 -0.00001 -0.00001 -0.00002 1.96891 D1 3.13874 0.00003 0.00051 0.00125 0.00177 3.14051 D2 0.00498 0.00003 -0.00008 0.00320 0.00312 0.00810 D3 -0.00719 0.00015 0.00197 0.00272 0.00469 -0.00250 D4 -3.14096 0.00015 0.00137 0.00467 0.00604 -3.13491 D5 2.06070 0.00001 0.00206 -0.03048 -0.02842 2.03228 D6 -2.23428 -0.00001 0.00211 -0.03043 -0.02832 -2.26260 D7 -0.07846 -0.00009 0.00144 -0.03041 -0.02897 -0.10743 D8 -1.07357 0.00001 0.00150 -0.02866 -0.02716 -1.10073 D9 0.91464 -0.00001 0.00155 -0.02861 -0.02706 0.88758 D10 3.07046 -0.00009 0.00089 -0.02859 -0.02770 3.04276 D11 0.84956 0.00002 0.00225 -0.00407 -0.00182 0.84773 D12 2.85243 0.00011 0.00364 -0.00296 0.00067 2.85311 D13 -1.27664 -0.00000 0.00126 -0.00214 -0.00088 -1.27752 D14 -1.28530 -0.00005 0.00196 -0.00331 -0.00135 -1.28665 D15 0.71758 0.00004 0.00335 -0.00221 0.00114 0.71872 D16 2.87169 -0.00007 0.00097 -0.00138 -0.00041 2.87128 D17 3.00211 0.00001 0.00197 -0.00351 -0.00154 3.00057 D18 -1.27820 0.00011 0.00336 -0.00240 0.00096 -1.27724 D19 0.87592 -0.00000 0.00098 -0.00157 -0.00060 0.87532 D20 0.51409 -0.00009 -0.00162 0.05639 0.05476 0.56886 D21 -2.64405 -0.00003 0.00112 0.05629 0.05742 -2.58664 D22 -1.62380 0.00004 -0.00122 0.05780 0.05658 -1.56723 D23 1.50123 0.00010 0.00153 0.05770 0.05923 1.56046 D24 2.65162 0.00000 -0.00240 0.05611 0.05370 2.70532 D25 -0.50653 0.00006 0.00035 0.05601 0.05636 -0.45018 D26 0.02215 -0.00010 -0.00380 -0.00069 -0.00449 0.01766 D27 -3.11798 -0.00018 -0.00486 -0.00076 -0.00562 -3.12360 D28 -3.13709 -0.00004 -0.00087 -0.00081 -0.00168 -3.13877 D29 0.00596 -0.00011 -0.00193 -0.00088 -0.00280 0.00316 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.133214 0.001800 NO RMS Displacement 0.033441 0.001200 NO Predicted change in Energy=-1.273855D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:54 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 -2.186312 -1.001505 -0.043991 2 1 0 -1.455038 -1.674284 0.378816 3 1 0 -3.139819 -1.477357 -0.220305 4 6 0 -1.953178 0.279141 -0.322005 5 1 0 -2.740325 0.906973 -0.751625 6 6 0 -0.662729 1.016608 -0.117913 7 1 0 -0.286518 1.339604 -1.113458 8 1 0 -0.871771 1.957935 0.436880 9 6 0 0.451355 0.245998 0.604558 10 1 0 0.573569 -0.761891 0.150811 11 1 0 1.418451 0.761252 0.432607 12 6 0 0.186947 0.090038 2.073636 13 1 0 -0.868415 0.001494 2.342181 14 6 0 1.148635 0.044054 2.993530 15 1 0 2.201413 0.129877 2.772076 16 1 0 0.951678 -0.084516 4.047337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079888 0.000000 3 H 1.080137 1.798948 0.000000 4 C 1.331052 2.134283 2.122203 0.000000 5 H 2.109494 3.097215 2.475262 1.094690 0.000000 6 C 2.529733 2.848752 3.516578 1.500256 2.174860 7 H 3.199027 3.560315 4.107836 2.128083 2.517789 8 H 3.273766 3.679210 4.168593 2.136281 2.451237 9 C 2.989008 2.715286 4.067786 2.577091 3.530289 10 H 2.777104 2.235999 3.799851 2.773401 3.818559 11 H 4.040889 3.767183 5.120107 3.488517 4.326553 12 C 3.362762 2.946414 4.334313 3.217917 4.149506 13 H 2.904596 2.647104 3.729961 2.889928 3.727676 14 C 4.630508 4.070445 5.570841 4.546349 5.467616 15 H 5.335016 4.727824 6.329795 5.182301 6.118915 16 H 5.237062 4.666657 6.073971 5.259428 6.135468 6 7 8 9 10 6 C 0.000000 7 H 1.112192 0.000000 8 H 1.112471 1.768729 0.000000 9 C 1.535248 2.166105 2.170140 0.000000 10 H 2.182591 2.598925 3.093267 1.112054 0.000000 11 H 2.167854 2.373126 2.584025 1.109202 1.764426 12 C 2.526533 3.455887 2.699795 1.500808 2.138344 13 H 2.669237 3.751078 2.730905 2.195656 2.732065 14 C 3.729341 4.539325 3.779080 2.496832 3.010200 15 H 4.164329 4.769761 4.270761 2.788247 3.211877 16 H 4.600879 5.495003 4.531222 3.494608 3.972998 11 12 13 14 15 11 H 0.000000 12 C 2.158729 0.000000 13 H 3.074648 1.092586 0.000000 14 C 2.673108 1.331602 2.120038 0.000000 15 H 2.546523 2.132482 3.102440 1.079235 0.000000 16 H 3.741587 2.123859 2.495535 1.079736 1.798358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 9.73D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907452 1.116560 -0.260614 2 1 0 1.126691 1.517410 -0.889812 3 1 0 2.737641 1.796864 -0.139506 4 6 0 1.865028 -0.084136 0.312298 5 1 0 2.692910 -0.430559 0.939154 6 6 0 0.760464 -1.092255 0.192276 7 1 0 1.168460 -1.995512 -0.312340 8 1 0 0.471576 -1.430466 1.211957 9 6 0 -0.497504 -0.633179 -0.558558 10 1 0 -0.213432 -0.156949 -1.522494 11 1 0 -1.096633 -1.523311 -0.839698 12 6 0 -1.324775 0.333621 0.237271 13 1 0 -0.753199 0.990069 0.897667 14 6 0 -2.651033 0.413665 0.148973 15 1 0 -3.253460 -0.216045 -0.487656 16 1 0 -3.238336 1.122849 0.712855 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3172090 1.9701273 1.7097526 Leave Link 202 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.817715430 ECS= 2.823500790 EG= 0.287200990 EHC= 0.000479495 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.928896705 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9278402427 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 Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000121 0.001270 0.003025 Ang= 0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.339067537246649E-01 DIIS: error= 3.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.339067537246649E-01 IErMin= 1 ErrMin= 3.27D-03 ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-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=1.29D-03 MaxDP=1.00D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321118609950020E-01 Delta-E= -0.001794892730 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321118609950020E-01 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-05 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.871D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.856D+00 0.186D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=9.71D-03 DE=-1.79D-03 OVMax= 1.00D-02 Cycle 3 Pass 1 IDiag 3: E= 0.314640471179928E-01 Delta-E= -0.000647813877 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314640471179928E-01 IErMin= 3 ErrMin= 2.04D-04 ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 9.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.499D+00-0.116D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.498D+00-0.116D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=1.59D-03 DE=-6.48D-04 OVMax= 2.10D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314457363629970E-01 Delta-E= -0.000018310755 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314457363629970E-01 IErMin= 4 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D+00 0.494D+00-0.776D+00 0.149D+01 Coeff: -0.211D+00 0.494D+00-0.776D+00 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=2.05D-04 DE=-1.83D-05 OVMax= 3.11D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314452882115290E-01 Delta-E= -0.000000448151 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314452882115290E-01 IErMin= 5 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-09 BMatP= 6.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-01-0.201D+00 0.322D+00-0.806D+00 0.160D+01 Coeff: 0.858D-01-0.201D+00 0.322D+00-0.806D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=6.90D-05 DE=-4.48D-07 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314452475826954E-01 Delta-E= -0.000000040629 Rises=F Damp=F DIIS: error= 1.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314452475826954E-01 IErMin= 6 ErrMin= 1.92D-06 ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 4.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.679D-01-0.109D+00 0.288D+00-0.732D+00 0.151D+01 Coeff: -0.289D-01 0.679D-01-0.109D+00 0.288D+00-0.732D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.64D-05 DE=-4.06D-08 OVMax= 2.86D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314452454794889E-01 Delta-E= -0.000000002103 Rises=F Damp=F DIIS: error= 4.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314452454794889E-01 IErMin= 7 ErrMin= 4.12D-07 ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 2.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-02-0.146D-01 0.235D-01-0.655D-01 0.191D+00-0.579D+00 Coeff-Com: 0.144D+01 Coeff: 0.620D-02-0.146D-01 0.235D-01-0.655D-01 0.191D+00-0.579D+00 Coeff: 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=2.78D-06 DE=-2.10D-09 OVMax= 4.41D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314452453966965E-01 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 6.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314452453966965E-01 IErMin= 8 ErrMin= 6.83D-08 ErrMax= 6.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-13 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-03 0.208D-02-0.339D-02 0.101D-01-0.331D-01 0.125D+00 Coeff-Com: -0.441D+00 0.134D+01 Coeff: -0.884D-03 0.208D-02-0.339D-02 0.101D-01-0.331D-01 0.125D+00 Coeff: -0.441D+00 0.134D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.78D-08 MaxDP=4.76D-07 DE=-8.28D-11 OVMax= 5.45D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314452453939964E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314452453939964E-01 IErMin= 9 ErrMin= 3.08D-08 ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-14 BMatP= 4.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.424D-03 0.721D-03-0.261D-02 0.108D-01-0.539D-01 Coeff-Com: 0.232D+00-0.965D+00 0.178D+01 Coeff: 0.180D-03-0.424D-03 0.721D-03-0.261D-02 0.108D-01-0.539D-01 Coeff: 0.232D+00-0.965D+00 0.178D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.98D-07 DE=-2.70D-12 OVMax= 2.36D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314452453934280E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314452453934280E-01 IErMin=10 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-15 BMatP= 6.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.122D-03-0.221D-03 0.975D-03-0.484D-02 0.278D-01 Coeff-Com: -0.128D+00 0.577D+00-0.136D+01 0.189D+01 Coeff: -0.516D-04 0.122D-03-0.221D-03 0.975D-03-0.484D-02 0.278D-01 Coeff: -0.128D+00 0.577D+00-0.136D+01 0.189D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.50D-07 DE=-5.68D-13 OVMax= 1.40D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314452453933143E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.42D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314452453933143E-01 IErMin=11 ErrMin= 2.42D-09 ErrMax= 2.42D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-16 BMatP= 8.03D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-05-0.236D-04 0.510D-04-0.340D-03 0.210D-02-0.136D-01 Coeff-Com: 0.651D-01-0.304D+00 0.763D+00-0.128D+01 0.177D+01 Coeff: 0.979D-05-0.236D-04 0.510D-04-0.340D-03 0.210D-02-0.136D-01 Coeff: 0.651D-01-0.304D+00 0.763D+00-0.128D+01 0.177D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.99D-09 MaxDP=3.97D-08 DE=-1.14D-13 OVMax= 3.80D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314452453933E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0006 KE=-5.057746251896D+01 PE=-2.062388405693D+02 EE= 1.179199080910D+02 Leave Link 502 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.42783217D-01-2.56637928D-01-1.40684120D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104529 -0.000089330 -0.000058679 2 1 0.000049298 -0.000004387 0.000049854 3 1 0.000052676 0.000018002 -0.000010696 4 6 -0.000162404 0.000008746 -0.000037315 5 1 0.000009164 0.000004921 0.000088352 6 6 0.000093512 0.000132273 0.000098005 7 1 0.000027175 -0.000023998 -0.000083540 8 1 0.000068403 -0.000095813 -0.000099016 9 6 -0.000103101 -0.000101181 0.000085136 10 1 -0.000025342 0.000111167 0.000014214 11 1 0.000120815 0.000083029 0.000051712 12 6 -0.000061991 -0.000002512 -0.000164968 13 1 -0.000032332 -0.000040483 0.000041157 14 6 0.000052116 -0.000010855 0.000062233 15 1 0.000013794 -0.000022798 -0.000018142 16 1 0.000002747 0.000033218 -0.000018306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164968 RMS 0.000071323 Leave Link 716 at Sun Oct 4 18:58:54 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000160220 RMS 0.000047960 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47960D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 DE= -1.69D-05 DEPred=-1.27D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.5126D+00 4.6440D-01 Trust test= 1.32D+00 RLast= 1.55D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00443 0.00491 0.01743 0.01818 Eigenvalues --- 0.02557 0.03009 0.03032 0.03131 0.03826 Eigenvalues --- 0.04312 0.05426 0.05509 0.09419 0.10064 Eigenvalues --- 0.12628 0.13483 0.15147 0.15921 0.16004 Eigenvalues --- 0.16009 0.16009 0.16133 0.18397 0.21721 Eigenvalues --- 0.22139 0.26307 0.30073 0.30601 0.32374 Eigenvalues --- 0.32494 0.32841 0.33784 0.34476 0.35606 Eigenvalues --- 0.35898 0.36026 0.36087 0.37590 0.46321 Eigenvalues --- 0.59452 0.65701 Eigenvalue 1 is 8.60D-05 Eigenvector: D24 D22 D20 D25 D23 1 -0.39287 -0.39286 -0.38588 -0.38498 -0.38497 D21 D7 D5 D6 D10 1 -0.37799 0.13475 0.13326 0.13278 0.12740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.42694211D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.69D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2500783855D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 1.40D-08 Info= 0 Equed=N FErr= 1.77D-08 BErr= 2.92D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.91D-08 Info= 0 Equed=N FErr= 6.79D-09 BErr= 9.08D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.59D-08 Info= 0 Equed=N FErr= 4.27D-09 BErr= 3.77D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.06D-08 Info= 0 Equed=N FErr= 1.39D-09 BErr= 4.55D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.05D-07 Info= 0 Equed=N FErr= 7.36D-10 BErr= 2.49D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.66D-07 Info= 0 Equed=N FErr= 3.75D-10 BErr= 3.86D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.81D-06 Info= 0 Equed=N FErr= 4.75D-12 BErr= 6.33D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.15409 -1.40659 0.45918 -0.20668 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06233712 RMS(Int)= 0.00169973 Iteration 2 RMS(Cart)= 0.00241243 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 ITry= 1 IFail=0 DXMaxC= 2.75D-01 DCOld= 1.00D+10 DXMaxT= 1.49D+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 0.00006 0.00091 -0.00073 0.00018 2.04087 R2 2.04116 -0.00005 -0.00082 0.00049 -0.00033 2.04084 R3 2.51532 0.00007 0.00045 -0.00025 0.00020 2.51552 R4 2.06866 -0.00004 -0.00073 0.00051 -0.00023 2.06844 R5 2.83507 0.00016 0.00213 -0.00132 0.00081 2.83588 R6 2.10174 0.00008 0.00118 -0.00069 0.00049 2.10223 R7 2.10227 -0.00014 -0.00269 0.00176 -0.00093 2.10134 R8 2.90120 -0.00002 0.00060 -0.00032 0.00028 2.90148 R9 2.10148 -0.00011 -0.00141 0.00104 -0.00037 2.10111 R10 2.09609 0.00014 0.00240 -0.00206 0.00034 2.09643 R11 2.83612 -0.00009 -0.00039 -0.00001 -0.00041 2.83571 R12 2.06469 0.00004 0.00086 -0.00034 0.00052 2.06521 R13 2.51636 0.00007 -0.00016 0.00017 0.00001 2.51637 R14 2.03946 0.00002 0.00019 -0.00005 0.00013 2.03959 R15 2.04041 -0.00002 -0.00016 0.00015 -0.00001 2.04040 A1 1.96843 0.00002 0.00072 -0.00046 0.00027 1.96869 A2 2.16831 -0.00004 -0.00122 0.00078 -0.00044 2.16787 A3 2.14645 0.00002 0.00050 -0.00032 0.00017 2.14663 A4 2.10346 0.00003 0.00036 -0.00030 0.00006 2.10353 A5 2.20830 -0.00003 0.00002 0.00006 0.00008 2.20837 A6 1.97139 0.00001 -0.00040 0.00024 -0.00015 1.97124 A7 1.88803 0.00001 -0.00156 0.00033 -0.00123 1.88680 A8 1.89880 0.00002 0.00105 0.00019 0.00124 1.90004 A9 2.02803 -0.00002 0.00092 -0.00015 0.00077 2.02880 A10 1.83820 -0.00000 0.00023 0.00008 0.00031 1.83851 A11 1.89815 0.00001 0.00099 -0.00042 0.00057 1.89873 A12 1.90329 -0.00002 -0.00169 -0.00000 -0.00169 1.90160 A13 1.92055 -0.00004 -0.00011 0.00104 0.00090 1.92145 A14 1.90348 0.00002 0.00051 -0.00033 0.00018 1.90367 A15 1.96595 0.00006 -0.00273 -0.00047 -0.00322 1.96274 A16 1.83583 0.00002 0.00159 -0.00105 0.00055 1.83638 A17 1.90136 -0.00001 -0.00109 -0.00091 -0.00200 1.89936 A18 1.93224 -0.00005 0.00215 0.00170 0.00385 1.93609 A19 2.00335 0.00008 -0.00197 -0.00001 -0.00198 2.00136 A20 2.15623 -0.00009 0.00213 -0.00062 0.00151 2.15774 A21 2.12352 0.00001 -0.00015 0.00061 0.00046 2.12398 A22 2.16518 -0.00002 -0.00009 0.00014 0.00005 2.16523 A23 2.14910 0.00001 0.00007 -0.00007 -0.00001 2.14909 A24 1.96891 0.00001 0.00002 -0.00006 -0.00004 1.96886 D1 3.14051 0.00003 0.00096 0.00011 0.00107 3.14158 D2 0.00810 0.00002 0.00351 -0.00048 0.00304 0.01113 D3 -0.00250 0.00002 0.00393 -0.00307 0.00086 -0.00164 D4 -3.13491 0.00001 0.00648 -0.00365 0.00282 -3.13209 D5 2.03228 -0.00002 -0.04597 -0.00280 -0.04877 1.98351 D6 -2.26260 -0.00001 -0.04596 -0.00244 -0.04841 -2.31101 D7 -0.10743 -0.00004 -0.04668 -0.00240 -0.04909 -0.15651 D8 -1.10073 -0.00003 -0.04358 -0.00335 -0.04693 -1.14766 D9 0.88758 -0.00002 -0.04358 -0.00298 -0.04657 0.84101 D10 3.04276 -0.00004 -0.04430 -0.00295 -0.04725 2.99550 D11 0.84773 0.00002 -0.00254 0.00299 0.00045 0.84818 D12 2.85311 0.00004 -0.00041 0.00212 0.00171 2.85481 D13 -1.27752 0.00003 0.00084 0.00373 0.00457 -1.27295 D14 -1.28665 0.00002 -0.00192 0.00300 0.00108 -1.28558 D15 0.71872 0.00003 0.00021 0.00213 0.00233 0.72106 D16 2.87128 0.00002 0.00145 0.00374 0.00520 2.87648 D17 3.00057 0.00002 -0.00183 0.00312 0.00129 3.00186 D18 -1.27724 0.00003 0.00030 0.00225 0.00255 -1.27469 D19 0.87532 0.00002 0.00154 0.00387 0.00541 0.88074 D20 0.56886 -0.00001 0.10930 -0.00021 0.10911 0.67797 D21 -2.58664 -0.00002 0.10947 -0.00185 0.10764 -2.47900 D22 -1.56723 0.00001 0.11211 -0.00057 0.11152 -1.45570 D23 1.56046 0.00001 0.11228 -0.00221 0.11006 1.67052 D24 2.70532 0.00001 0.10960 0.00028 0.10987 2.81520 D25 -0.45018 0.00001 0.10977 -0.00136 0.10841 -0.34177 D26 0.01766 -0.00002 -0.00170 0.00340 0.00170 0.01936 D27 -3.12360 -0.00003 -0.00249 0.00398 0.00150 -3.12211 D28 -3.13877 -0.00002 -0.00152 0.00164 0.00012 -3.13865 D29 0.00316 -0.00003 -0.00231 0.00222 -0.00009 0.00307 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.274689 0.001800 NO RMS Displacement 0.062447 0.001200 NO Predicted change in Energy=-3.692721D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:54 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 -2.202103 -0.993182 -0.074141 2 1 0 -1.468732 -1.694150 0.296229 3 1 0 -3.167336 -1.447336 -0.242639 4 6 0 -1.957675 0.295415 -0.301636 5 1 0 -2.747526 0.953055 -0.678106 6 6 0 -0.649439 1.004412 -0.106973 7 1 0 -0.276336 1.321940 -1.105732 8 1 0 -0.831613 1.947927 0.452572 9 6 0 0.454891 0.208620 0.603387 10 1 0 0.552836 -0.800259 0.146442 11 1 0 1.430987 0.704894 0.425415 12 6 0 0.193457 0.051423 2.072647 13 1 0 -0.853062 -0.125039 2.333428 14 6 0 1.146987 0.101010 3.000817 15 1 0 2.190408 0.275236 2.786768 16 1 0 0.952200 -0.030543 4.054655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079983 0.000000 3 H 1.079964 1.799042 0.000000 4 C 1.331157 2.134215 2.122249 0.000000 5 H 2.109525 3.097150 2.475429 1.094570 0.000000 6 C 2.530261 2.848868 3.516998 1.500684 2.175040 7 H 3.183166 3.533284 4.095327 2.127728 2.534901 8 H 3.287216 3.700687 4.179322 2.137204 2.436991 9 C 2.993825 2.723087 4.071668 2.578193 3.528722 10 H 2.770481 2.215449 3.796021 2.775598 3.827059 11 H 4.041332 3.765696 5.120837 3.489887 4.328893 12 C 3.382100 2.994253 4.347615 3.213117 4.126616 13 H 2.893091 2.644114 3.706812 2.887995 3.717609 14 C 4.676433 4.168858 5.615226 4.536840 5.424729 15 H 5.393315 4.844644 6.391400 5.171581 6.070254 16 H 5.284246 4.770142 6.119200 5.248894 6.087237 6 7 8 9 10 6 C 0.000000 7 H 1.112452 0.000000 8 H 1.111980 1.768758 0.000000 9 C 1.535396 2.166855 2.168646 0.000000 10 H 2.183236 2.599844 3.092400 1.111858 0.000000 11 H 2.168253 2.374891 2.581710 1.109381 1.764783 12 C 2.523768 3.454997 2.696690 1.500594 2.136535 13 H 2.696791 3.775471 2.799155 2.194336 2.686146 14 C 3.701573 4.514450 3.717461 2.497648 3.051682 15 H 4.119486 4.725671 4.168810 2.789912 3.287804 16 H 4.577721 5.474313 4.480104 3.495106 4.003259 11 12 13 14 15 11 H 0.000000 12 C 2.161453 0.000000 13 H 3.089690 1.092862 0.000000 14 C 2.660456 1.331608 2.120543 0.000000 15 H 2.517402 2.132575 3.102974 1.079305 0.000000 16 H 3.733830 2.123856 2.496101 1.079732 1.798388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.74D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951630 1.080898 -0.258833 2 1 0 1.214554 1.478862 -0.940528 3 1 0 2.789325 1.746709 -0.112936 4 6 0 1.851165 -0.100878 0.345561 5 1 0 2.635730 -0.445468 1.026588 6 6 0 0.733159 -1.090198 0.192714 7 1 0 1.139617 -1.996560 -0.308133 8 1 0 0.413487 -1.430247 1.202009 9 6 0 -0.499694 -0.606723 -0.584310 10 1 0 -0.186787 -0.129499 -1.538551 11 1 0 -1.107081 -1.485467 -0.883669 12 6 0 -1.323535 0.372460 0.199442 13 1 0 -0.744024 1.085106 0.791599 14 6 0 -2.654632 0.401192 0.176344 15 1 0 -3.264263 -0.284604 -0.391929 16 1 0 -3.239113 1.120654 0.730040 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3902629 1.9553817 1.7098745 Leave Link 202 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.787667900 ECS= 2.823250196 EG= 0.287192959 EHC= 0.000479410 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.898590465 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8975340027 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 Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.000750 0.002268 0.005069 Ang= 0.64 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.401832598939507E-01 DIIS: error= 6.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.401832598939507E-01 IErMin= 1 ErrMin= 6.24D-03 ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-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=2.43D-03 MaxDP=1.96D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.338564868950186E-01 Delta-E= -0.006326772999 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.338564868950186E-01 IErMin= 2 ErrMin= 3.27D-03 ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: -0.890D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.861D+00 0.186D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.39D-03 MaxDP=1.98D-02 DE=-6.33D-03 OVMax= 1.99D-02 Cycle 3 Pass 1 IDiag 3: E= 0.315191867765918E-01 Delta-E= -0.002337300118 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.315191867765918E-01 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-06 BMatP= 3.34D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.517D+00-0.120D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.515D+00-0.119D+01 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=3.12D-03 DE=-2.34D-03 OVMax= 4.32D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314494219794881E-01 Delta-E= -0.000069764797 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314494219794881E-01 IErMin= 4 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 9.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D+00 0.538D+00-0.826D+00 0.152D+01 Coeff: -0.231D+00 0.538D+00-0.826D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=4.50D-04 DE=-6.98D-05 OVMax= 7.16D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314476874371508E-01 Delta-E= -0.000001734542 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314476874371508E-01 IErMin= 5 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-01-0.176D+00 0.278D+00-0.706D+00 0.153D+01 Coeff: 0.753D-01-0.176D+00 0.278D+00-0.706D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=1.42D-04 DE=-1.73D-06 OVMax= 2.60D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314475389156712E-01 Delta-E= -0.000000148521 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314475389156712E-01 IErMin= 6 ErrMin= 4.39D-06 ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.341D-01-0.549D-01 0.167D+00-0.577D+00 0.144D+01 Coeff: -0.146D-01 0.341D-01-0.549D-01 0.167D+00-0.577D+00 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=3.41D-05 DE=-1.49D-07 OVMax= 6.14D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314475300633319E-01 Delta-E= -0.000000008852 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314475300633319E-01 IErMin= 7 ErrMin= 9.44D-07 ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.385D-02 0.675D-02-0.306D-01 0.157D+00-0.606D+00 Coeff-Com: 0.147D+01 Coeff: 0.164D-02-0.385D-02 0.675D-02-0.306D-01 0.157D+00-0.606D+00 Coeff: 0.147D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=6.08D-06 DE=-8.85D-09 OVMax= 9.70D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314475296660248E-01 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314475296660248E-01 IErMin= 8 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-12 BMatP= 6.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-03 0.704D-03-0.137D-02 0.818D-02-0.471D-01 0.199D+00 Coeff-Com: -0.597D+00 0.144D+01 Coeff: -0.297D-03 0.704D-03-0.137D-02 0.818D-02-0.471D-01 0.199D+00 Coeff: -0.597D+00 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.61D-06 DE=-3.97D-10 OVMax= 1.12D-06 Cycle 9 Pass 1 IDiag 3: E= 0.314475296472381E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314475296472381E-01 IErMin= 9 ErrMin= 8.41D-08 ErrMax= 8.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-13 BMatP= 2.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-04-0.151D-03 0.455D-03-0.487D-02 0.328D-01-0.148D+00 Coeff-Com: 0.476D+00-0.145D+01 0.209D+01 Coeff: 0.608D-04-0.151D-03 0.455D-03-0.487D-02 0.328D-01-0.148D+00 Coeff: 0.476D+00-0.145D+01 0.209D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.11D-06 DE=-1.88D-11 OVMax= 9.70D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314475296425769E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314475296425769E-01 IErMin=10 ErrMin= 2.09D-08 ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-14 BMatP= 5.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.351D-04-0.161D-03 0.218D-02-0.153D-01 0.708D-01 Coeff-Com: -0.231D+00 0.737D+00-0.130D+01 0.174D+01 Coeff: -0.133D-04 0.351D-04-0.161D-03 0.218D-02-0.153D-01 0.708D-01 Coeff: -0.231D+00 0.737D+00-0.130D+01 0.174D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=3.66D-07 DE=-4.66D-12 OVMax= 3.15D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314475296422074E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.53D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314475296422074E-01 IErMin=11 ErrMin= 4.53D-09 ErrMax= 4.53D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 4.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.108D-04 0.689D-04-0.104D-02 0.749D-02-0.348D-01 Coeff-Com: 0.113D+00-0.366D+00 0.675D+00-0.107D+01 0.168D+01 Coeff: 0.377D-05-0.108D-04 0.689D-04-0.104D-02 0.749D-02-0.348D-01 Coeff: 0.113D+00-0.366D+00 0.675D+00-0.107D+01 0.168D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=4.75D-08 DE=-3.69D-13 OVMax= 5.03D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314475296422E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0006 KE=-5.057521723502D+01 PE=-2.061805130483D+02 EE= 1.178896438102D+02 Leave Link 502 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 1.1 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 Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.36964124D-01-2.49798033D-01-1.70148767D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127913 0.000058446 -0.000005919 2 1 0.000023725 0.000034211 -0.000020239 3 1 -0.000009441 -0.000007357 -0.000004054 4 6 0.000052469 0.000013779 0.000110124 5 1 -0.000015709 0.000002938 0.000023731 6 6 -0.000070429 -0.000068584 -0.000049350 7 1 0.000009477 -0.000070864 0.000008591 8 1 -0.000006179 0.000065262 0.000002263 9 6 -0.000064239 -0.000166238 -0.000081445 10 1 0.000030522 0.000059732 -0.000132448 11 1 -0.000064486 0.000031464 0.000133862 12 6 0.000001724 -0.000113056 0.000086577 13 1 0.000039841 0.000132642 -0.000027095 14 6 -0.000036996 0.000008008 -0.000029665 15 1 -0.000009784 -0.000025891 -0.000019505 16 1 -0.000008408 0.000045508 0.000004572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166238 RMS 0.000062735 Leave Link 716 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000319503 RMS 0.000083473 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83473D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= 2.28D-06 DEPred=-3.69D-06 R=-6.19D-01 Trust test=-6.19D-01 RLast= 2.93D-01 DXMaxT set to 7.47D-01 ITU= -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00281 0.00490 0.01736 0.01803 Eigenvalues --- 0.02297 0.03013 0.03033 0.03123 0.03822 Eigenvalues --- 0.04330 0.05377 0.05504 0.09361 0.10069 Eigenvalues --- 0.11984 0.13397 0.14997 0.15977 0.16008 Eigenvalues --- 0.16008 0.16011 0.16137 0.18284 0.21731 Eigenvalues --- 0.22130 0.26168 0.29188 0.30599 0.32380 Eigenvalues --- 0.32492 0.32841 0.33690 0.34498 0.35509 Eigenvalues --- 0.35890 0.36025 0.36086 0.37190 0.47075 Eigenvalues --- 0.59456 0.65928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.57861979D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 2.28D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1878513858D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 5.27D-09 Info= 0 Equed=N FErr= 1.52D-08 BErr= 1.11D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.03D-08 Info= 0 Equed=N FErr= 7.41D-09 BErr= 4.98D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.60D-08 Info= 0 Equed=N FErr= 5.19D-09 BErr= 7.35D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.89D-08 Info= 0 Equed=N FErr= 4.52D-09 BErr= 6.94D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.42D-07 Info= 0 Equed=N FErr= 3.96D-10 BErr= 5.87D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.68D-06 Info= 0 Equed=N FErr= 1.70D-11 BErr= 8.27D-17 RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.316549486014E-01 0.315935567292E-01 0.316110739260E-01 0.315601535207E-01 0.315222429502E-01 Energies = 0.315586662312E-01 0.314840655541E-01 0.314621136029E-01 0.314452453933E-01 0.314475296422E-01 Point number 1 has energy 0.3165494860D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.315935567292E-01 0.316110739260E-01 0.315601535207E-01 0.315222429502E-01 0.315586662312E-01 Energies = 0.314840655541E-01 0.314621136029E-01 0.314452453933E-01 0.314475296422E-01 Point number 2 has energy 0.3161107393D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.315935567292E-01 0.315601535207E-01 0.315222429502E-01 0.315586662312E-01 0.314840655541E-01 Energies = 0.314621136029E-01 0.314452453933E-01 0.314475296422E-01 Point number 1 has energy 0.3159355673D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.315601535207E-01 0.315222429502E-01 0.315586662312E-01 0.314840655541E-01 0.314621136029E-01 Energies = 0.314452453933E-01 0.314475296422E-01 Point number 1 has energy 0.3156015352D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.315222429502E-01 0.315586662312E-01 0.314840655541E-01 0.314621136029E-01 0.314452453933E-01 Energies = 0.314475296422E-01 Point number 2 has energy 0.3155866623D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.315222429502E-01 0.314840655541E-01 0.314621136029E-01 0.314452453933E-01 0.314475296422E-01 Point number 1 has energy 0.3152224295D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.314840655541E-01 0.314621136029E-01 0.314452453933E-01 0.314475296422E-01 Point number 1 has energy 0.3148406555D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.314621136029E-01 0.314452453933E-01 0.314475296422E-01 Point number 1 has energy 0.3146211360D-01 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.45627 0.54373 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03460612 RMS(Int)= 0.00062479 Iteration 2 RMS(Cart)= 0.00086293 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000149 ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 7.47D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04087 -0.00001 -0.00010 0.00107 0.00097 2.04184 R2 2.04084 0.00001 0.00018 -0.00076 -0.00058 2.04025 R3 2.51552 -0.00011 -0.00011 0.00036 0.00025 2.51577 R4 2.06844 0.00000 0.00012 -0.00073 -0.00060 2.06784 R5 2.83588 -0.00022 -0.00044 0.00209 0.00165 2.83753 R6 2.10223 -0.00002 -0.00027 0.00092 0.00066 2.10289 R7 2.10134 0.00006 0.00050 -0.00232 -0.00181 2.09953 R8 2.90148 -0.00010 -0.00015 0.00065 0.00050 2.90198 R9 2.10111 0.00000 0.00020 -0.00149 -0.00129 2.09982 R10 2.09643 -0.00006 -0.00018 0.00237 0.00218 2.09861 R11 2.83571 0.00001 0.00022 -0.00054 -0.00032 2.83539 R12 2.06521 -0.00007 -0.00028 0.00045 0.00017 2.06538 R13 2.51637 -0.00007 -0.00001 -0.00001 -0.00001 2.51636 R14 2.03959 -0.00001 -0.00007 0.00022 0.00015 2.03974 R15 2.04040 0.00000 0.00000 -0.00014 -0.00013 2.04027 A1 1.96869 0.00003 -0.00014 0.00098 0.00084 1.96953 A2 2.16787 -0.00006 0.00024 -0.00165 -0.00141 2.16646 A3 2.14663 0.00003 -0.00009 0.00067 0.00057 2.14720 A4 2.10353 0.00012 -0.00003 0.00070 0.00066 2.10419 A5 2.20837 -0.00026 -0.00004 -0.00096 -0.00100 2.20737 A6 1.97124 0.00014 0.00008 0.00026 0.00034 1.97158 A7 1.88680 0.00011 0.00067 -0.00044 0.00023 1.88703 A8 1.90004 0.00009 -0.00068 0.00054 -0.00014 1.89990 A9 2.02880 -0.00032 -0.00042 -0.00056 -0.00098 2.02782 A10 1.83851 -0.00003 -0.00017 0.00034 0.00017 1.83868 A11 1.89873 0.00008 -0.00031 0.00042 0.00011 1.89883 A12 1.90160 0.00009 0.00092 -0.00021 0.00071 1.90231 A13 1.92145 -0.00006 -0.00049 -0.00072 -0.00121 1.92025 A14 1.90367 0.00012 -0.00010 0.00071 0.00061 1.90427 A15 1.96274 -0.00016 0.00175 -0.00236 -0.00062 1.96212 A16 1.83638 -0.00001 -0.00030 0.00172 0.00142 1.83780 A17 1.89936 0.00018 0.00109 0.00295 0.00404 1.90340 A18 1.93609 -0.00005 -0.00210 -0.00203 -0.00413 1.93196 A19 2.00136 -0.00002 0.00108 -0.00193 -0.00086 2.00051 A20 2.15774 -0.00001 -0.00082 0.00221 0.00138 2.15913 A21 2.12398 0.00003 -0.00025 -0.00023 -0.00048 2.12350 A22 2.16523 -0.00003 -0.00003 -0.00013 -0.00016 2.16507 A23 2.14909 0.00001 0.00000 0.00013 0.00014 2.14922 A24 1.96886 0.00001 0.00002 0.00000 0.00002 1.96889 D1 3.14158 -0.00002 -0.00058 0.00287 0.00229 -3.13932 D2 0.01113 -0.00001 -0.00165 0.00287 0.00122 0.01235 D3 -0.00164 -0.00000 -0.00047 0.00399 0.00353 0.00188 D4 -3.13209 0.00001 -0.00154 0.00399 0.00246 -3.12963 D5 1.98351 -0.00007 0.02652 -0.01457 0.01195 1.99545 D6 -2.31101 0.00000 0.02632 -0.01412 0.01220 -2.29881 D7 -0.15651 -0.00003 0.02669 -0.01438 0.01231 -0.14420 D8 -1.14766 -0.00006 0.02552 -0.01457 0.01094 -1.13672 D9 0.84101 0.00001 0.02532 -0.01413 0.01119 0.85221 D10 2.99550 -0.00002 0.02569 -0.01438 0.01131 3.00681 D11 0.84818 0.00004 -0.00024 0.00538 0.00514 0.85332 D12 2.85481 0.00006 -0.00093 0.00745 0.00652 2.86133 D13 -1.27295 -0.00003 -0.00249 0.00373 0.00124 -1.27170 D14 -1.28558 0.00006 -0.00058 0.00603 0.00544 -1.28014 D15 0.72106 0.00008 -0.00127 0.00809 0.00683 0.72788 D16 2.87648 -0.00001 -0.00283 0.00438 0.00155 2.87803 D17 3.00186 0.00001 -0.00070 0.00551 0.00481 3.00667 D18 -1.27469 0.00003 -0.00139 0.00758 0.00619 -1.26850 D19 0.88074 -0.00007 -0.00294 0.00386 0.00092 0.88165 D20 0.67797 -0.00009 -0.05932 -0.00672 -0.06605 0.61192 D21 -2.47900 -0.00002 -0.05853 -0.00332 -0.06185 -2.54085 D22 -1.45570 -0.00003 -0.06064 -0.00631 -0.06695 -1.52266 D23 1.67052 0.00004 -0.05984 -0.00292 -0.06276 1.60776 D24 2.81520 -0.00009 -0.05974 -0.00898 -0.06871 2.74648 D25 -0.34177 -0.00002 -0.05895 -0.00558 -0.06452 -0.40628 D26 0.01936 -0.00006 -0.00092 -0.00581 -0.00674 0.01262 D27 -3.12211 -0.00008 -0.00081 -0.00596 -0.00677 -3.12888 D28 -3.13865 0.00002 -0.00006 -0.00220 -0.00226 -3.14091 D29 0.00307 -0.00000 0.00005 -0.00234 -0.00229 0.00078 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.169179 0.001800 NO RMS Displacement 0.034631 0.001200 NO Predicted change in Energy=-8.097008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:55 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 -2.191833 -0.999990 -0.060233 2 1 0 -1.453727 -1.686931 0.328075 3 1 0 -3.150458 -1.466716 -0.230110 4 6 0 -1.957566 0.287084 -0.306997 5 1 0 -2.750211 0.931732 -0.698826 6 6 0 -0.655992 1.010461 -0.113864 7 1 0 -0.283841 1.326212 -1.113928 8 1 0 -0.848451 1.954305 0.439747 9 6 0 0.454228 0.228134 0.602818 10 1 0 0.564772 -0.779250 0.147110 11 1 0 1.426525 0.736161 0.430093 12 6 0 0.189631 0.074968 2.071763 13 1 0 -0.864435 -0.045386 2.334438 14 6 0 1.146001 0.069606 2.998308 15 1 0 2.197198 0.185711 2.782506 16 1 0 0.946105 -0.052679 4.052234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080496 0.000000 3 H 1.079655 1.799712 0.000000 4 C 1.331291 2.133988 2.122433 0.000000 5 H 2.109772 3.097223 2.476378 1.094251 0.000000 6 C 2.530533 2.847387 3.517426 1.501556 2.175806 7 H 3.187777 3.539355 4.098668 2.128915 2.531976 8 H 3.283674 3.692889 4.177479 2.137145 2.441044 9 C 2.991582 2.717213 4.069404 2.578369 3.529554 10 H 2.773191 2.220579 3.797083 2.775873 3.825203 11 H 4.043162 3.765320 5.122237 3.492427 4.331031 12 C 3.372286 2.974115 4.339540 3.211534 4.129513 13 H 2.899604 2.658464 3.717928 2.877960 3.702918 14 C 4.651865 4.119970 5.589502 4.539215 5.439902 15 H 5.361963 4.781242 6.356399 5.178550 6.095332 16 H 5.258939 4.722217 6.092602 5.248776 6.099540 6 7 8 9 10 6 C 0.000000 7 H 1.112799 0.000000 8 H 1.111021 1.768387 0.000000 9 C 1.535661 2.167426 2.168693 0.000000 10 H 2.182071 2.596792 3.091142 1.111176 0.000000 11 H 2.169794 2.378552 2.580598 1.110535 1.766116 12 C 2.523329 3.455200 2.696849 1.500423 2.138856 13 H 2.674405 3.756274 2.754791 2.193672 2.713963 14 C 3.717257 4.531445 3.751822 2.498411 3.031124 15 H 4.148478 4.757993 4.229944 2.791198 3.246733 16 H 4.588393 5.486651 4.505383 3.495608 3.990403 11 12 13 14 15 11 H 0.000000 12 C 2.159204 0.000000 13 H 3.079911 1.092950 0.000000 14 C 2.668093 1.331600 2.120330 0.000000 15 H 2.535899 2.132545 3.102865 1.079383 0.000000 16 H 3.738045 2.123868 2.495783 1.079663 1.798408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 8.43D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928991 1.098795 -0.263561 2 1 0 1.171743 1.491718 -0.926629 3 1 0 2.760859 1.774012 -0.130397 4 6 0 1.856288 -0.089364 0.332531 5 1 0 2.657525 -0.428992 0.995900 6 6 0 0.747579 -1.092190 0.191906 7 1 0 1.158836 -1.994143 -0.313733 8 1 0 0.443338 -1.435385 1.203845 9 6 0 -0.498769 -0.621785 -0.572026 10 1 0 -0.200305 -0.146336 -1.530974 11 1 0 -1.104338 -1.507054 -0.859901 12 6 0 -1.323151 0.349491 0.220620 13 1 0 -0.744904 1.025449 0.855640 14 6 0 -2.652033 0.411054 0.161970 15 1 0 -3.260611 -0.236785 -0.450406 16 1 0 -3.235570 1.121508 0.728020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3400265 1.9635365 1.7111541 Leave Link 202 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.804950684 ECS= 2.822710327 EG= 0.287119822 EHC= 0.000479259 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.915260092 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9142036297 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 Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.000069 -0.001154 -0.002536 Ang= -0.32 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:55 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.340837047444325E-01 DIIS: error= 3.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.340837047444325E-01 IErMin= 1 ErrMin= 3.45D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-04 BMatP= 4.07D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.45D-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=1.33D-03 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321747828924117E-01 Delta-E= -0.001908921852 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321747828924117E-01 IErMin= 2 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 4.07D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: -0.891D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.875D+00 0.187D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.33D-03 MaxDP=1.12D-02 DE=-1.91D-03 OVMax= 1.20D-02 Cycle 3 Pass 1 IDiag 3: E= 0.314652977262426E-01 Delta-E= -0.000709485166 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314652977262426E-01 IErMin= 3 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: 0.522D+00-0.120D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.520D+00-0.119D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=1.89D-03 DE=-7.09D-04 OVMax= 2.59D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314443705112524E-01 Delta-E= -0.000020927215 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314443705112524E-01 IErMin= 4 ErrMin= 4.84D-05 ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D+00 0.557D+00-0.853D+00 0.154D+01 Coeff: -0.241D+00 0.557D+00-0.853D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=3.08D-04 DE=-2.09D-05 OVMax= 5.13D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314437903546150E-01 Delta-E= -0.000000580157 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314437903546150E-01 IErMin= 5 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 7.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-01-0.219D+00 0.341D+00-0.788D+00 0.157D+01 Coeff: 0.945D-01-0.219D+00 0.341D+00-0.788D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=9.56D-05 DE=-5.80D-07 OVMax= 1.73D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314437448583931E-01 Delta-E= -0.000000045496 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314437448583931E-01 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-10 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.666D-01-0.104D+00 0.256D+00-0.680D+00 0.149D+01 Coeff: -0.288D-01 0.666D-01-0.104D+00 0.256D+00-0.680D+00 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=2.15D-05 DE=-4.55D-08 OVMax= 3.58D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314437424642051E-01 Delta-E= -0.000000002394 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314437424642051E-01 IErMin= 7 ErrMin= 4.48D-07 ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 3.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-02-0.115D-01 0.180D-01-0.469D-01 0.150D+00-0.509D+00 Coeff-Com: 0.139D+01 Coeff: 0.496D-02-0.115D-01 0.180D-01-0.469D-01 0.150D+00-0.509D+00 Coeff: 0.139D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=3.39D-06 DE=-2.39D-09 OVMax= 4.57D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314437423707545E-01 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314437423707545E-01 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 1.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-03 0.145D-02-0.231D-02 0.689D-02-0.271D-01 0.120D+00 Coeff-Com: -0.478D+00 0.138D+01 Coeff: -0.628D-03 0.145D-02-0.231D-02 0.689D-02-0.271D-01 0.120D+00 Coeff: -0.478D+00 0.138D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=8.34D-07 DE=-9.35D-11 OVMax= 5.40D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314437423661502E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314437423661502E-01 IErMin= 9 ErrMin= 4.28D-08 ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 7.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.575D-03 0.932D-03-0.316D-02 0.145D-01-0.728D-01 Coeff-Com: 0.322D+00-0.117D+01 0.191D+01 Coeff: 0.249D-03-0.575D-03 0.932D-03-0.316D-02 0.145D-01-0.728D-01 Coeff: 0.322D+00-0.117D+01 0.191D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=4.90D-07 DE=-4.60D-12 OVMax= 4.11D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314437423650418E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314437423650418E-01 IErMin=10 ErrMin= 1.37D-08 ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-04 0.589D-04-0.111D-03 0.681D-03-0.473D-02 0.291D-01 Coeff-Com: -0.142D+00 0.575D+00-0.128D+01 0.182D+01 Coeff: -0.254D-04 0.589D-04-0.111D-03 0.681D-03-0.473D-02 0.291D-01 Coeff: -0.142D+00 0.575D+00-0.128D+01 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.35D-07 DE=-1.11D-12 OVMax= 2.10D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314437423650702E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.34D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.314437423650418E-01 IErMin=11 ErrMin= 2.34D-09 ErrMax= 2.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-16 BMatP= 1.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-05-0.903D-05 0.232D-04-0.254D-03 0.210D-02-0.137D-01 Coeff-Com: 0.675D-01-0.278D+00 0.657D+00-0.109D+01 0.166D+01 Coeff: 0.385D-05-0.903D-05 0.232D-04-0.254D-03 0.210D-02-0.137D-01 Coeff: 0.675D-01-0.278D+00 0.657D+00-0.109D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=3.53D-08 DE= 2.84D-14 OVMax= 2.98D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314437423651E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0006 KE=-5.057599530409D+01 PE=-2.062139035190D+02 EE= 1.179071389357D+02 Leave Link 502 at Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.40161378D-01-2.54548518D-01-1.50169508D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479519 0.000219117 -0.000050181 2 1 -0.000181523 0.000087116 -0.000110544 3 1 -0.000124891 -0.000035939 0.000070033 4 6 0.000509102 -0.000003636 0.000234503 5 1 -0.000036504 0.000053099 -0.000062077 6 6 -0.000205032 -0.000568714 -0.000480621 7 1 -0.000080301 -0.000162873 0.000188118 8 1 -0.000084290 0.000427691 0.000166416 9 6 0.000288742 0.000552518 -0.000059383 10 1 0.000133030 -0.000182008 -0.000026721 11 1 -0.000493109 -0.000258746 -0.000028833 12 6 -0.000308935 -0.000058582 0.000203039 13 1 0.000060432 -0.000021614 0.000140526 14 6 0.000107658 -0.000013000 -0.000180851 15 1 -0.000055605 0.000041186 -0.000002755 16 1 -0.000008292 -0.000075615 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568714 RMS 0.000229739 Leave Link 716 at Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000724262 RMS 0.000169446 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16945D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -3.79D-06 DEPred=-8.10D-06 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.63D-01 DXMaxT set to 7.47D-01 ITU= 0 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00292 0.00494 0.01750 0.01894 Eigenvalues --- 0.02795 0.03022 0.03033 0.03118 0.03868 Eigenvalues --- 0.04392 0.05492 0.05567 0.09457 0.10061 Eigenvalues --- 0.12827 0.13443 0.15887 0.15997 0.16005 Eigenvalues --- 0.16008 0.16079 0.16272 0.21027 0.21705 Eigenvalues --- 0.22172 0.26116 0.30310 0.31811 0.32381 Eigenvalues --- 0.32499 0.32892 0.34119 0.34531 0.35789 Eigenvalues --- 0.35938 0.36025 0.36086 0.38698 0.48960 Eigenvalues --- 0.59455 0.69925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.66098971D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -3.79D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2033833538D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.31D-09 Info= 0 Equed=N FErr= 1.00D-08 BErr= 7.61D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.13D-09 Info= 0 Equed=N FErr= 8.08D-09 BErr= 1.08D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.18D-08 Info= 0 Equed=N FErr= 8.34D-09 BErr= 9.51D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.58D-08 Info= 0 Equed=N FErr= 1.26D-09 BErr= 6.88D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.84D-07 Info= 0 Equed=N FErr= 1.74D-11 BErr= 7.59D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23929 0.20927 -0.82844 0.08305 0.26230 RFO-DIIS coefs: 0.03452 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01182096 RMS(Int)= 0.00004721 Iteration 2 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ITry= 1 IFail=0 DXMaxC= 4.56D-02 DCOld= 1.00D+10 DXMaxT= 7.47D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04184 -0.00022 -0.00022 -0.00038 -0.00060 2.04124 R2 2.04025 0.00012 0.00011 0.00028 0.00040 2.04065 R3 2.51577 -0.00031 -0.00009 -0.00016 -0.00025 2.51552 R4 2.06784 0.00008 0.00012 0.00023 0.00035 2.06818 R5 2.83753 -0.00072 -0.00043 -0.00093 -0.00135 2.83618 R6 2.10289 -0.00024 -0.00024 -0.00032 -0.00056 2.10232 R7 2.09953 0.00046 0.00059 0.00078 0.00137 2.10089 R8 2.90198 -0.00017 -0.00020 -0.00020 -0.00040 2.90158 R9 2.09982 0.00019 0.00022 0.00046 0.00068 2.10050 R10 2.09861 -0.00055 -0.00057 -0.00082 -0.00139 2.09722 R11 2.83539 0.00021 0.00011 0.00039 0.00050 2.83588 R12 2.06538 -0.00002 -0.00011 -0.00018 -0.00030 2.06508 R13 2.51636 -0.00010 0.00013 -0.00011 0.00002 2.51638 R14 2.03974 -0.00005 -0.00002 -0.00011 -0.00013 2.03960 R15 2.04027 0.00001 -0.00001 0.00002 0.00001 2.04028 A1 1.96953 -0.00005 -0.00017 -0.00031 -0.00049 1.96904 A2 2.16646 0.00008 0.00026 0.00052 0.00079 2.16724 A3 2.14720 -0.00003 -0.00010 -0.00021 -0.00030 2.14690 A4 2.10419 0.00007 -0.00002 -0.00011 -0.00013 2.10406 A5 2.20737 -0.00009 0.00001 0.00004 0.00005 2.20742 A6 1.97158 0.00003 0.00001 0.00007 0.00008 1.97166 A7 1.88703 0.00003 0.00013 0.00007 0.00020 1.88723 A8 1.89990 0.00004 -0.00001 -0.00000 -0.00001 1.89989 A9 2.02782 -0.00015 -0.00008 -0.00011 -0.00019 2.02762 A10 1.83868 -0.00001 0.00004 -0.00004 -0.00000 1.83868 A11 1.89883 0.00002 -0.00024 -0.00001 -0.00025 1.89859 A12 1.90231 0.00008 0.00017 0.00010 0.00027 1.90258 A13 1.92025 0.00001 -0.00012 0.00003 -0.00009 1.92016 A14 1.90427 -0.00018 -0.00014 -0.00032 -0.00047 1.90381 A15 1.96212 0.00033 0.00085 0.00133 0.00218 1.96430 A16 1.83780 -0.00000 -0.00035 -0.00064 -0.00099 1.83681 A17 1.90340 -0.00019 0.00029 -0.00099 -0.00069 1.90271 A18 1.93196 0.00001 -0.00063 0.00046 -0.00017 1.93180 A19 2.00051 0.00034 0.00099 0.00111 0.00210 2.00261 A20 2.15913 -0.00037 -0.00103 -0.00106 -0.00209 2.15704 A21 2.12350 0.00003 0.00004 -0.00006 -0.00002 2.12347 A22 2.16507 -0.00001 -0.00009 -0.00001 -0.00010 2.16497 A23 2.14922 -0.00001 0.00003 -0.00004 -0.00002 2.14921 A24 1.96889 0.00002 0.00006 0.00006 0.00012 1.96901 D1 -3.13932 -0.00003 -0.00000 -0.00229 -0.00229 3.14157 D2 0.01235 -0.00002 -0.00059 -0.00102 -0.00161 0.01074 D3 0.00188 -0.00008 -0.00105 -0.00138 -0.00242 -0.00054 D4 -3.12963 -0.00007 -0.00163 -0.00011 -0.00174 -3.13137 D5 1.99545 -0.00005 0.00540 -0.00116 0.00424 1.99969 D6 -2.29881 -0.00003 0.00551 -0.00117 0.00433 -2.29447 D7 -0.14420 -0.00000 0.00566 -0.00113 0.00454 -0.13966 D8 -1.13672 -0.00004 0.00485 0.00002 0.00487 -1.13184 D9 0.85221 -0.00002 0.00496 0.00001 0.00497 0.85718 D10 3.00681 0.00001 0.00512 0.00006 0.00518 3.01199 D11 0.85332 0.00003 0.00597 0.00054 0.00651 0.85983 D12 2.86133 -0.00006 0.00541 -0.00039 0.00501 2.86635 D13 -1.27170 0.00005 0.00508 0.00088 0.00596 -1.26575 D14 -1.28014 0.00008 0.00604 0.00053 0.00658 -1.27356 D15 0.72788 -0.00002 0.00548 -0.00040 0.00508 0.73296 D16 2.87803 0.00009 0.00515 0.00087 0.00602 2.88405 D17 3.00667 0.00004 0.00604 0.00053 0.00657 3.01324 D18 -1.26850 -0.00006 0.00547 -0.00040 0.00507 -1.26343 D19 0.88165 0.00005 0.00514 0.00087 0.00602 0.88767 D20 0.61192 0.00006 -0.01996 -0.00008 -0.02004 0.59188 D21 -2.54085 -0.00000 -0.02012 -0.00086 -0.02099 -2.56184 D22 -1.52266 -0.00004 -0.02061 -0.00030 -0.02091 -1.54357 D23 1.60776 -0.00010 -0.02077 -0.00109 -0.02186 1.58590 D24 2.74648 0.00006 -0.02001 0.00079 -0.01922 2.72726 D25 -0.40628 0.00000 -0.02017 -0.00000 -0.02017 -0.42645 D26 0.01262 0.00007 0.00011 0.00187 0.00198 0.01460 D27 -3.12888 0.00009 0.00040 0.00145 0.00186 -3.12702 D28 -3.14091 0.00001 -0.00006 0.00103 0.00098 -3.13993 D29 0.00078 0.00003 0.00024 0.00062 0.00086 0.00163 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.045577 0.001800 NO RMS Displacement 0.011825 0.001200 NO Predicted change in Energy=-1.696375D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:56 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 -2.188071 -1.000637 -0.052461 2 1 0 -1.449985 -1.683192 0.342672 3 1 0 -3.145720 -1.470600 -0.220253 4 6 0 -1.956151 0.284743 -0.309337 5 1 0 -2.749093 0.923917 -0.709947 6 6 0 -0.657664 1.012672 -0.118107 7 1 0 -0.285083 1.324733 -1.118838 8 1 0 -0.853856 1.959153 0.431128 9 6 0 0.453795 0.236942 0.603353 10 1 0 0.572384 -0.769975 0.147754 11 1 0 1.423168 0.749956 0.433665 12 6 0 0.186596 0.080870 2.071788 13 1 0 -0.868373 -0.026524 2.335807 14 6 0 1.144489 0.057768 2.996505 15 1 0 2.196613 0.161592 2.779321 16 1 0 0.944899 -0.067997 4.050086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080176 0.000000 3 H 1.079866 1.799332 0.000000 4 C 1.331156 2.134031 2.122320 0.000000 5 H 2.109726 3.097209 2.476051 1.094435 0.000000 6 C 2.529797 2.847415 3.516746 1.500840 2.175369 7 H 3.188396 3.541273 4.099340 2.128224 2.529662 8 H 3.282430 3.691865 4.176140 2.137052 2.442476 9 C 2.990176 2.716478 4.068236 2.577427 3.529191 10 H 2.777302 2.227541 3.801396 2.777563 3.825851 11 H 4.042517 3.766099 5.121838 3.491171 4.329651 12 C 3.364689 2.963132 4.331841 3.209780 4.131229 13 H 2.897295 2.656201 3.715523 2.876966 3.703656 14 C 4.639220 4.099398 5.575781 4.538070 5.444996 15 H 5.347450 4.757958 6.340507 5.176913 6.100504 16 H 5.245589 4.699919 6.077521 5.248341 6.106340 6 7 8 9 10 6 C 0.000000 7 H 1.112502 0.000000 8 H 1.111744 1.768725 0.000000 9 C 1.535449 2.166834 2.169245 0.000000 10 H 2.182093 2.593705 3.092345 1.111537 0.000000 11 H 2.168717 2.378814 2.578178 1.109802 1.765154 12 C 2.525207 3.456844 2.702268 1.500685 2.138849 13 H 2.673204 3.755089 2.751531 2.195208 2.723247 14 C 3.722956 4.537061 3.766935 2.497266 3.021232 15 H 4.155277 4.765224 4.248599 2.788894 3.229718 16 H 4.594549 5.492752 4.521251 3.494873 3.982428 11 12 13 14 15 11 H 0.000000 12 C 2.158757 0.000000 13 H 3.077697 1.092793 0.000000 14 C 2.669257 1.331613 2.120198 0.000000 15 H 2.538994 2.132437 3.102617 1.079312 0.000000 16 H 3.738487 2.123875 2.495682 1.079669 1.798427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.79D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.917854 1.106283 -0.264746 2 1 0 1.153899 1.497441 -0.920604 3 1 0 2.746281 1.786574 -0.134271 4 6 0 1.857531 -0.084771 0.326632 5 1 0 2.667000 -0.422565 0.981188 6 6 0 0.754352 -1.093321 0.191192 7 1 0 1.167564 -1.992123 -0.317799 8 1 0 0.457683 -1.439653 1.205104 9 6 0 -0.498606 -0.629105 -0.565248 10 1 0 -0.208258 -0.156860 -1.528678 11 1 0 -1.102685 -1.516815 -0.845823 12 6 0 -1.322023 0.343349 0.227452 13 1 0 -0.745703 1.012174 0.871443 14 6 0 -2.649917 0.413388 0.156836 15 1 0 -3.256639 -0.227926 -0.464065 16 1 0 -3.234286 1.124821 0.720805 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3170016 1.9691595 1.7123736 Leave Link 202 at Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.823078888 ECS= 2.823232797 EG= 0.287159830 EHC= 0.000479449 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.933950963 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9328945007 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 Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000426 -0.000540 -0.001183 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 1.5 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= 0.317259940646295E-01 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.317259940646295E-01 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.40D-04 MaxDP=3.68D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.315133276963024E-01 Delta-E= -0.000212666368 Rises=F Damp=F DIIS: error= 6.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.315133276963024E-01 IErMin= 2 ErrMin= 6.07D-04 ErrMax= 6.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 Coeff-Com: -0.839D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.833D+00 0.183D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=3.53D-03 DE=-2.13D-04 OVMax= 3.47D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314404526577619E-01 Delta-E= -0.000072875039 Rises=F Damp=F DIIS: error= 7.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314404526577619E-01 IErMin= 3 ErrMin= 7.71D-05 ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D+00-0.112D+01 0.164D+01 Coeff: 0.475D+00-0.112D+01 0.164D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.33D-05 MaxDP=5.50D-04 DE=-7.29D-05 OVMax= 7.36D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314385006630573E-01 Delta-E= -0.000001951995 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314385006630573E-01 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 2.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D+00 0.499D+00-0.807D+00 0.152D+01 Coeff: -0.210D+00 0.499D+00-0.807D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=7.10D-05 DE=-1.95D-06 OVMax= 1.02D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314384505496719E-01 Delta-E= -0.000000050113 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314384505496719E-01 IErMin= 5 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-10 BMatP= 7.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-01-0.223D+00 0.365D+00-0.828D+00 0.159D+01 Coeff: 0.937D-01-0.223D+00 0.365D+00-0.828D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=2.26D-05 DE=-5.01D-08 OVMax= 3.88D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314384469378979E-01 Delta-E= -0.000000003612 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314384469378979E-01 IErMin= 6 ErrMin= 7.33D-07 ErrMax= 7.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 4.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.105D+00-0.172D+00 0.397D+00-0.906D+00 0.162D+01 Coeff: -0.442D-01 0.105D+00-0.172D+00 0.397D+00-0.906D+00 0.162D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.82D-07 MaxDP=6.07D-06 DE=-3.61D-09 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314384467228024E-01 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314384467228024E-01 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.342D-01 0.560D-01-0.130D+00 0.313D+00-0.714D+00 Coeff-Com: 0.149D+01 Coeff: 0.144D-01-0.342D-01 0.560D-01-0.130D+00 0.313D+00-0.714D+00 Coeff: 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=1.03D-06 DE=-2.15D-10 OVMax= 1.56D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314384467148443E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314384467148443E-01 IErMin= 8 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.691D-02-0.113D-01 0.264D-01-0.643D-01 0.155D+00 Coeff-Com: -0.421D+00 0.131D+01 Coeff: -0.291D-02 0.691D-02-0.113D-01 0.264D-01-0.643D-01 0.155D+00 Coeff: -0.421D+00 0.131D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=1.13D-07 DE=-7.96D-12 OVMax= 1.83D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314384467146738E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.71D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314384467146738E-01 IErMin= 9 ErrMin= 5.71D-09 ErrMax= 5.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-15 BMatP= 2.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.161D-02 0.264D-02-0.620D-02 0.152D-01-0.383D-01 Coeff-Com: 0.121D+00-0.548D+00 0.146D+01 Coeff: 0.676D-03-0.161D-02 0.264D-02-0.620D-02 0.152D-01-0.383D-01 Coeff: 0.121D+00-0.548D+00 0.146D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=2.42D-08 DE=-1.71D-13 OVMax= 3.27D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314384467147E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0006 KE=-5.057667444077D+01 PE=-2.062502774381D+02 EE= 1.179254958249D+02 Leave Link 502 at Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.41765635D-01-2.56048491D-01-1.52688823D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173355 0.000034458 -0.000087024 2 1 -0.000066708 0.000031094 -0.000013773 3 1 -0.000051117 -0.000012565 0.000037392 4 6 0.000145422 0.000012856 0.000064937 5 1 -0.000028583 0.000025869 0.000022223 6 6 -0.000027136 -0.000185229 -0.000133894 7 1 -0.000015260 -0.000070539 0.000050068 8 1 -0.000012963 0.000138072 0.000027646 9 6 0.000041026 0.000221525 0.000039100 10 1 0.000046882 -0.000078903 0.000020094 11 1 -0.000147430 -0.000067898 -0.000020734 12 6 -0.000148266 0.000011397 0.000002113 13 1 0.000037531 -0.000024209 0.000036114 14 6 0.000069565 -0.000004764 -0.000050435 15 1 -0.000015499 0.000010984 0.000006308 16 1 -0.000000818 -0.000042149 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221525 RMS 0.000076331 Leave Link 716 at Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000196638 RMS 0.000055721 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55721D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -5.30D-06 DEPred=-1.70D-06 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 1.2563D+00 1.6512D-01 Trust test= 3.12D+00 RLast= 5.50D-02 DXMaxT set to 7.47D-01 ITU= 1 0 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00068 0.00527 0.01756 0.01921 Eigenvalues --- 0.02703 0.03018 0.03026 0.03182 0.03867 Eigenvalues --- 0.04391 0.05439 0.05534 0.09452 0.10044 Eigenvalues --- 0.12982 0.13440 0.15371 0.15978 0.16005 Eigenvalues --- 0.16015 0.16028 0.16125 0.18557 0.21758 Eigenvalues --- 0.22177 0.26186 0.30264 0.30524 0.32381 Eigenvalues --- 0.32510 0.32826 0.33907 0.34503 0.35678 Eigenvalues --- 0.35918 0.36024 0.36087 0.38233 0.45434 Eigenvalues --- 0.59481 0.65821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.76374659D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -5.30D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1450953224D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.45D-09 Info= 0 Equed=N FErr= 4.96D-09 BErr= 8.92D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 9.64D-09 Info= 0 Equed=N FErr= 6.28D-09 BErr= 9.56D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.19D-08 Info= 0 Equed=N FErr= 2.02D-09 BErr= 1.05D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 8.56D-07 Info= 0 Equed=N FErr= 2.54D-11 BErr= 6.32D-17 Old DIIS coefficients: 6.44399 -2.01374 -0.44743 -4.84439 4.55488 Old DIIS coefficients: -2.47556 -0.21775 0.00000 0.00000 0.00000 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.89582 -0.19904 -1.73327 2.02626 RFO-DIIS coefs: -1.10126 -0.09687 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05232568 RMS(Int)= 0.00127789 Iteration 2 RMS(Cart)= 0.00179595 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 ITry= 1 IFail=0 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 7.47D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04124 -0.00007 -0.00050 0.00016 -0.00034 2.04090 R2 2.04065 0.00004 0.00037 -0.00025 0.00012 2.04077 R3 2.51552 -0.00007 -0.00018 0.00017 -0.00001 2.51551 R4 2.06818 0.00003 0.00035 -0.00036 -0.00002 2.06817 R5 2.83618 -0.00020 -0.00110 0.00046 -0.00064 2.83554 R6 2.10232 -0.00007 -0.00034 0.00025 -0.00009 2.10223 R7 2.10089 0.00013 0.00096 -0.00074 0.00022 2.10111 R8 2.90158 -0.00008 0.00018 -0.00006 0.00012 2.90169 R9 2.10050 0.00007 0.00068 -0.00055 0.00013 2.10063 R10 2.09722 -0.00016 -0.00184 0.00069 -0.00115 2.09607 R11 2.83588 0.00001 0.00006 -0.00003 0.00002 2.83591 R12 2.06508 -0.00003 -0.00018 0.00024 0.00006 2.06514 R13 2.51638 0.00001 -0.00020 0.00007 -0.00013 2.51625 R14 2.03960 -0.00002 -0.00001 -0.00000 -0.00001 2.03959 R15 2.04028 0.00000 0.00015 -0.00013 0.00002 2.04030 A1 1.96904 -0.00002 -0.00002 0.00014 0.00012 1.96917 A2 2.16724 0.00003 0.00008 -0.00037 -0.00029 2.16695 A3 2.14690 -0.00001 -0.00007 0.00023 0.00016 2.14706 A4 2.10406 0.00001 0.00010 0.00033 0.00042 2.10448 A5 2.20742 -0.00002 -0.00097 -0.00044 -0.00141 2.20601 A6 1.97166 0.00001 0.00085 0.00010 0.00094 1.97261 A7 1.88723 0.00000 -0.00036 -0.00094 -0.00129 1.88594 A8 1.89989 0.00001 0.00141 0.00102 0.00243 1.90232 A9 2.02762 -0.00003 -0.00102 0.00029 -0.00073 2.02690 A10 1.83868 -0.00000 0.00043 0.00030 0.00073 1.83941 A11 1.89859 0.00000 0.00020 0.00049 0.00068 1.89927 A12 1.90258 0.00001 -0.00052 -0.00115 -0.00167 1.90090 A13 1.92016 0.00002 0.00146 -0.00061 0.00082 1.92098 A14 1.90381 -0.00008 -0.00040 0.00017 -0.00022 1.90359 A15 1.96430 0.00015 -0.00253 0.00087 -0.00167 1.96264 A16 1.83681 0.00001 -0.00070 0.00049 -0.00021 1.83660 A17 1.90271 -0.00011 -0.00159 -0.00022 -0.00182 1.90089 A18 1.93180 0.00001 0.00395 -0.00074 0.00322 1.93501 A19 2.00261 0.00011 -0.00145 0.00086 -0.00060 2.00201 A20 2.15704 -0.00013 0.00084 -0.00082 0.00002 2.15706 A21 2.12347 0.00002 0.00059 -0.00004 0.00055 2.12403 A22 2.16497 0.00000 0.00012 -0.00012 -0.00000 2.16497 A23 2.14921 -0.00001 -0.00009 0.00002 -0.00007 2.14914 A24 1.96901 0.00000 -0.00003 0.00010 0.00007 1.96908 D1 3.14157 0.00001 -0.00097 0.00035 -0.00062 3.14095 D2 0.01074 0.00001 0.00240 0.00166 0.00406 0.01480 D3 -0.00054 -0.00004 -0.00187 -0.00039 -0.00227 -0.00280 D4 -3.13137 -0.00004 0.00149 0.00092 0.00241 -3.12896 D5 1.99969 -0.00003 -0.04946 -0.03249 -0.08195 1.91774 D6 -2.29447 -0.00003 -0.04842 -0.03210 -0.08053 -2.37500 D7 -0.13966 -0.00002 -0.04872 -0.03259 -0.08132 -0.22098 D8 -1.13184 -0.00004 -0.04631 -0.03126 -0.07757 -1.20941 D9 0.85718 -0.00003 -0.04527 -0.03088 -0.07615 0.78103 D10 3.01199 -0.00002 -0.04557 -0.03137 -0.07694 2.93505 D11 0.85983 0.00001 0.00574 0.01507 0.02080 0.88063 D12 2.86635 -0.00002 0.00547 0.01541 0.02088 2.88723 D13 -1.26575 0.00003 0.00851 0.01518 0.02370 -1.24205 D14 -1.27356 0.00002 0.00678 0.01571 0.02249 -1.25107 D15 0.73296 -0.00001 0.00651 0.01605 0.02256 0.75552 D16 2.88405 0.00004 0.00955 0.01583 0.02538 2.90943 D17 3.01324 0.00001 0.00644 0.01571 0.02215 3.03539 D18 -1.26343 -0.00002 0.00617 0.01605 0.02222 -1.24120 D19 0.88767 0.00004 0.00922 0.01582 0.02504 0.91271 D20 0.59188 0.00003 0.05751 0.01188 0.06941 0.66129 D21 -2.56184 -0.00001 0.05531 0.01194 0.06726 -2.49458 D22 -1.54357 -0.00001 0.05855 0.01223 0.07078 -1.47279 D23 1.58590 -0.00005 0.05634 0.01229 0.06863 1.65453 D24 2.72726 0.00003 0.05811 0.01218 0.07029 2.79756 D25 -0.42645 -0.00001 0.05591 0.01224 0.06814 -0.35831 D26 0.01460 0.00003 0.00404 -0.00113 0.00291 0.01751 D27 -3.12702 0.00006 0.00455 -0.00157 0.00297 -3.12405 D28 -3.13993 -0.00001 0.00167 -0.00106 0.00061 -3.13933 D29 0.00163 0.00001 0.00217 -0.00151 0.00067 0.00230 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.193487 0.001800 NO RMS Displacement 0.052653 0.001200 NO Predicted change in Energy=-1.194925D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:58 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 -2.194340 -0.997175 -0.081371 2 1 0 -1.445640 -1.705776 0.240699 3 1 0 -3.164196 -1.449428 -0.226593 4 6 0 -1.961061 0.298278 -0.279726 5 1 0 -2.764752 0.964895 -0.607558 6 6 0 -0.645527 1.001256 -0.116323 7 1 0 -0.280124 1.288388 -1.127059 8 1 0 -0.812029 1.960453 0.420751 9 6 0 0.457838 0.212661 0.603744 10 1 0 0.564231 -0.796141 0.149135 11 1 0 1.432340 0.713851 0.432096 12 6 0 0.187212 0.058559 2.071773 13 1 0 -0.862376 -0.105715 2.327980 14 6 0 1.137028 0.098394 3.004118 15 1 0 2.183328 0.259953 2.794231 16 1 0 0.936013 -0.029030 4.057241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079998 0.000000 3 H 1.079928 1.799309 0.000000 4 C 1.331152 2.133714 2.122460 0.000000 5 H 2.109968 3.097109 2.476620 1.094427 0.000000 6 C 2.528591 2.845289 3.515922 1.500502 2.175718 7 H 3.159350 3.492021 4.077297 2.126932 2.558888 8 H 3.303101 3.724932 4.192736 2.138637 2.421091 9 C 2.994518 2.726799 4.070766 2.576611 3.523946 10 H 2.775475 2.208031 3.803831 2.785458 3.841349 11 H 4.042780 3.764837 5.122675 3.492071 4.331222 12 C 3.379703 3.021906 4.334565 3.194071 4.088319 13 H 2.893752 2.693907 3.691854 2.858400 3.658227 14 C 4.671031 4.190667 5.597659 4.519042 5.386921 15 H 5.386412 4.853249 6.375216 5.160101 6.045875 16 H 5.278686 4.801014 6.097580 5.225845 6.036878 6 7 8 9 10 6 C 0.000000 7 H 1.112453 0.000000 8 H 1.111859 1.769268 0.000000 9 C 1.535511 2.167361 2.168138 0.000000 10 H 2.182801 2.585898 3.093005 1.111608 0.000000 11 H 2.168155 2.386125 2.567360 1.109192 1.764584 12 C 2.523865 3.458816 2.709531 1.500698 2.137567 13 H 2.692030 3.770919 2.812313 2.194839 2.694302 14 C 3.705377 4.526702 3.733614 2.497229 3.046181 15 H 4.125927 4.743711 4.182974 2.788868 3.276178 16 H 4.580545 5.485576 4.498639 3.494811 3.999997 11 12 13 14 15 11 H 0.000000 12 C 2.160623 0.000000 13 H 3.087359 1.092823 0.000000 14 C 2.661070 1.331542 2.120481 0.000000 15 H 2.519859 2.132366 3.102808 1.079304 0.000000 16 H 3.733616 2.123784 2.496082 1.079681 1.798472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 1.54D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951935 1.075505 -0.272212 2 1 0 1.238910 1.444982 -0.994346 3 1 0 2.776395 1.754445 -0.112368 4 6 0 1.837948 -0.089173 0.362215 5 1 0 2.597074 -0.406744 1.083774 6 6 0 0.737112 -1.093842 0.188126 7 1 0 1.160119 -1.982455 -0.330511 8 1 0 0.419483 -1.459711 1.188866 9 6 0 -0.501245 -0.613543 -0.582315 10 1 0 -0.194739 -0.142685 -1.541491 11 1 0 -1.111776 -1.493249 -0.871585 12 6 0 -1.318954 0.369808 0.202838 13 1 0 -0.735694 1.074801 0.800379 14 6 0 -2.649627 0.409373 0.175476 15 1 0 -3.262585 -0.268448 -0.398754 16 1 0 -3.230202 1.130300 0.731271 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3436519 1.9612178 1.7165633 Leave Link 202 at Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.815987844 ECS= 2.823742453 EG= 0.287181496 EHC= 0.000479699 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.927391491 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9263350287 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 Sun Oct 4 18:58:58 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001972 0.001975 0.003814 Ang= 0.54 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.378171408740116E-01 DIIS: error= 4.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.378171408740116E-01 IErMin= 1 ErrMin= 4.42D-03 ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-04 BMatP= 9.67D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-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=2.08D-03 MaxDP=1.81D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.332207425301192E-01 Delta-E= -0.004596398344 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.332207425301192E-01 IErMin= 2 ErrMin= 2.28D-03 ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 9.67D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.905D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.884D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.09D-03 MaxDP=1.92D-02 DE=-4.60D-03 OVMax= 1.72D-02 Cycle 3 Pass 1 IDiag 3: E= 0.314841421356107E-01 Delta-E= -0.001736600395 Rises=F Damp=F DIIS: error= 3.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314841421356107E-01 IErMin= 3 ErrMin= 3.22D-04 ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 2.43D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 Coeff-Com: 0.519D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.517D+00-0.118D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.88D-04 MaxDP=3.53D-03 DE=-1.74D-03 OVMax= 3.57D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314330423672970E-01 Delta-E= -0.000051099768 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314330423672970E-01 IErMin= 4 ErrMin= 4.58D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 6.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D+00 0.523D+00-0.809D+00 0.151D+01 Coeff: -0.227D+00 0.523D+00-0.809D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.83D-05 MaxDP=3.76D-04 DE=-5.11D-05 OVMax= 7.06D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314315667731933E-01 Delta-E= -0.000001475594 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314315667731933E-01 IErMin= 5 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-01-0.207D+00 0.328D+00-0.811D+00 0.160D+01 Coeff: 0.900D-01-0.207D+00 0.328D+00-0.811D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=1.28D-04 DE=-1.48D-06 OVMax= 2.18D-04 Cycle 6 Pass 1 IDiag 3: E= 0.314314415524279E-01 Delta-E= -0.000000125221 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314314415524279E-01 IErMin= 6 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-10 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.501D-01-0.799D-01 0.220D+00-0.588D+00 0.142D+01 Coeff: -0.217D-01 0.501D-01-0.799D-01 0.220D+00-0.588D+00 0.142D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=2.48D-05 DE=-1.25D-07 OVMax= 3.43D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314314365549251E-01 Delta-E= -0.000000004998 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314314365549251E-01 IErMin= 7 ErrMin= 8.17D-07 ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 6.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.345D-02-0.797D-02 0.130D-01-0.415D-01 0.141D+00-0.559D+00 Coeff-Com: 0.145D+01 Coeff: 0.345D-02-0.797D-02 0.130D-01-0.415D-01 0.141D+00-0.559D+00 Coeff: 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=4.85D-06 DE=-5.00D-09 OVMax= 7.21D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314314363159554E-01 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314314363159554E-01 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-13 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.808D-03-0.143D-02 0.603D-02-0.257D-01 0.133D+00 Coeff-Com: -0.466D+00 0.135D+01 Coeff: -0.348D-03 0.808D-03-0.143D-02 0.603D-02-0.257D-01 0.133D+00 Coeff: -0.466D+00 0.135D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.92D-08 MaxDP=5.55D-07 DE=-2.39D-10 OVMax= 6.08D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314314363109531E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314314363109531E-01 IErMin= 9 ErrMin= 2.75D-08 ErrMax= 2.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-14 BMatP= 9.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.845D-04 0.203D-03-0.157D-02 0.867D-02-0.535D-01 Coeff-Com: 0.206D+00-0.723D+00 0.156D+01 Coeff: 0.351D-04-0.845D-04 0.203D-03-0.157D-02 0.867D-02-0.535D-01 Coeff: 0.206D+00-0.723D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=1.99D-07 DE=-5.00D-12 OVMax= 1.85D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314314363106121E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314314363106121E-01 IErMin=10 ErrMin= 1.10D-08 ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-15 BMatP= 5.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.303D-04-0.853D-04 0.783D-03-0.452D-02 0.284D-01 Coeff-Com: -0.111D+00 0.403D+00-0.107D+01 0.175D+01 Coeff: -0.123D-04 0.303D-04-0.853D-04 0.783D-03-0.452D-02 0.284D-01 Coeff: -0.111D+00 0.403D+00-0.107D+01 0.175D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.15D-07 DE=-3.41D-13 OVMax= 9.86D-08 Cycle 11 Pass 1 IDiag 3: E= 0.314314363106121E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.23D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.314314363106121E-01 IErMin=11 ErrMin= 3.23D-09 ErrMax= 3.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-16 BMatP= 5.05D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-05-0.758D-05 0.336D-04-0.407D-03 0.248D-02-0.160D-01 Coeff-Com: 0.630D-01-0.232D+00 0.650D+00-0.132D+01 0.185D+01 Coeff: 0.282D-05-0.758D-05 0.336D-04-0.407D-03 0.248D-02-0.160D-01 Coeff: 0.630D-01-0.232D+00 0.650D+00-0.132D+01 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=4.27D-08 DE= 0.00D+00 OVMax= 3.73D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314314363106E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0006 KE=-5.057524484679D+01 PE=-2.062381931199D+02 EE= 1.179185343743D+02 Leave Link 502 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.38673428D-01-2.50609102D-01-1.90236811D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055327 0.000004746 -0.000002909 2 1 0.000015209 0.000007216 0.000000873 3 1 -0.000008648 -0.000008755 0.000001654 4 6 -0.000085836 -0.000005469 -0.000018983 5 1 -0.000030526 -0.000019523 0.000038184 6 6 0.000088211 0.000026456 0.000044595 7 1 0.000037707 0.000006229 -0.000006096 8 1 -0.000002689 0.000002796 -0.000026374 9 6 -0.000166020 -0.000039745 -0.000008206 10 1 -0.000005285 -0.000060616 -0.000030978 11 1 0.000052320 0.000070129 0.000034093 12 6 -0.000029715 -0.000068306 -0.000028678 13 1 0.000031746 0.000080018 -0.000055138 14 6 0.000048158 0.000006309 0.000026587 15 1 -0.000002179 -0.000007408 0.000012855 16 1 0.000002218 0.000005921 0.000018520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166020 RMS 0.000043283 Leave Link 716 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000185503 RMS 0.000045549 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45549D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -7.01D-06 DEPred=-1.19D-06 R= 5.87D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.2563D+00 7.9924D-01 Trust test= 5.87D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 0 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00019 0.00048 0.00525 0.01756 0.01920 Eigenvalues --- 0.02780 0.03017 0.03029 0.03212 0.03892 Eigenvalues --- 0.04389 0.05434 0.05536 0.09440 0.10035 Eigenvalues --- 0.13161 0.13572 0.15244 0.15989 0.16007 Eigenvalues --- 0.16017 0.16079 0.16135 0.18379 0.21764 Eigenvalues --- 0.22218 0.26162 0.30298 0.30916 0.32385 Eigenvalues --- 0.32523 0.32977 0.33906 0.34549 0.35678 Eigenvalues --- 0.35913 0.36031 0.36087 0.38026 0.45280 Eigenvalues --- 0.59585 0.65504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.43877094D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.01D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1491854538D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.95D-09 Info= 0 Equed=N FErr= 1.98D-08 BErr= 6.26D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.05D-08 Info= 0 Equed=N FErr= 7.67D-09 BErr= 7.19D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.34D-08 Info= 0 Equed=N FErr= 1.79D-09 BErr= 7.10D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.90D-08 Info= 0 Equed=N FErr= 1.43D-09 BErr= 3.05D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.09D-06 Info= 0 Equed=N FErr= 2.99D-11 BErr= 6.28D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00976 -1.80271 0.97652 -1.15212 0.89048 RFO-DIIS coefs: 0.07808 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02221030 RMS(Int)= 0.00022320 Iteration 2 RMS(Cart)= 0.00031840 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000088 ITry= 1 IFail=0 DXMaxC= 8.92D-02 DCOld= 1.00D+10 DXMaxT= 7.99D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04090 0.00001 0.00005 0.00002 0.00007 2.04098 R2 2.04077 0.00001 0.00008 -0.00008 -0.00000 2.04076 R3 2.51551 -0.00001 0.00001 -0.00001 0.00000 2.51551 R4 2.06817 -0.00000 -0.00012 -0.00011 -0.00022 2.06794 R5 2.83554 0.00006 -0.00024 0.00054 0.00029 2.83583 R6 2.10223 0.00002 -0.00010 0.00012 0.00002 2.10225 R7 2.10111 -0.00001 -0.00007 -0.00014 -0.00021 2.10090 R8 2.90169 -0.00006 0.00020 -0.00018 0.00003 2.90172 R9 2.10063 0.00007 -0.00016 0.00022 0.00007 2.10070 R10 2.09607 0.00007 -0.00022 0.00048 0.00026 2.09633 R11 2.83591 -0.00004 0.00001 0.00005 0.00006 2.83597 R12 2.06514 -0.00006 -0.00024 0.00010 -0.00014 2.06500 R13 2.51625 0.00008 -0.00016 0.00033 0.00017 2.51642 R14 2.03959 -0.00001 -0.00003 -0.00002 -0.00004 2.03955 R15 2.04030 0.00002 0.00001 0.00001 0.00002 2.04032 A1 1.96917 0.00001 0.00033 -0.00003 0.00030 1.96946 A2 2.16695 -0.00002 -0.00062 -0.00002 -0.00065 2.16631 A3 2.14706 0.00002 0.00029 0.00006 0.00035 2.14741 A4 2.10448 0.00004 0.00055 0.00002 0.00057 2.10506 A5 2.20601 -0.00015 -0.00169 -0.00041 -0.00210 2.20391 A6 1.97261 0.00011 0.00111 0.00040 0.00151 1.97412 A7 1.88594 0.00008 -0.00015 0.00021 0.00007 1.88601 A8 1.90232 0.00005 0.00118 0.00026 0.00144 1.90376 A9 2.02690 -0.00019 -0.00153 -0.00044 -0.00197 2.02492 A10 1.83941 -0.00003 0.00044 -0.00021 0.00023 1.83964 A11 1.89927 0.00003 0.00028 -0.00006 0.00023 1.89949 A12 1.90090 0.00006 -0.00005 0.00025 0.00020 1.90110 A13 1.92098 -0.00001 -0.00016 -0.00021 -0.00037 1.92061 A14 1.90359 0.00004 0.00002 -0.00005 -0.00003 1.90356 A15 1.96264 -0.00004 -0.00020 0.00102 0.00082 1.96346 A16 1.83660 0.00001 0.00015 0.00027 0.00042 1.83702 A17 1.90089 0.00003 0.00130 -0.00087 0.00043 1.90132 A18 1.93501 -0.00002 -0.00110 -0.00022 -0.00131 1.93370 A19 2.00201 -0.00008 -0.00032 0.00044 0.00011 2.00213 A20 2.15706 0.00005 0.00027 -0.00047 -0.00020 2.15686 A21 2.12403 0.00002 0.00006 0.00003 0.00009 2.12412 A22 2.16497 0.00001 0.00001 0.00008 0.00009 2.16506 A23 2.14914 0.00000 -0.00003 0.00001 -0.00002 2.14912 A24 1.96908 -0.00001 0.00002 -0.00009 -0.00007 1.96901 D1 3.14095 0.00000 0.00043 0.00021 0.00065 -3.14158 D2 0.01480 -0.00001 0.00242 -0.00097 0.00145 0.01624 D3 -0.00280 0.00000 -0.00092 0.00086 -0.00006 -0.00286 D4 -3.12896 -0.00001 0.00106 -0.00032 0.00074 -3.12822 D5 1.91774 -0.00003 -0.03446 0.00041 -0.03405 1.88369 D6 -2.37500 0.00000 -0.03342 0.00041 -0.03301 -2.40801 D7 -0.22098 -0.00001 -0.03365 0.00062 -0.03302 -0.25400 D8 -1.20941 -0.00004 -0.03261 -0.00069 -0.03330 -1.24271 D9 0.78103 -0.00001 -0.03156 -0.00070 -0.03226 0.74877 D10 2.93505 -0.00002 -0.03179 -0.00048 -0.03227 2.90278 D11 0.88063 -0.00001 0.01650 -0.00041 0.01609 0.89672 D12 2.88723 0.00002 0.01660 -0.00022 0.01637 2.90360 D13 -1.24205 -0.00001 0.01507 0.00016 0.01524 -1.22681 D14 -1.25107 -0.00001 0.01755 -0.00033 0.01722 -1.23385 D15 0.75552 0.00002 0.01766 -0.00015 0.01751 0.77303 D16 2.90943 -0.00001 0.01613 0.00024 0.01637 2.92581 D17 3.03539 -0.00002 0.01691 -0.00018 0.01673 3.05211 D18 -1.24120 0.00001 0.01701 0.00000 0.01701 -1.22419 D19 0.91271 -0.00002 0.01549 0.00039 0.01588 0.92859 D20 0.66129 -0.00004 -0.03609 -0.00020 -0.03629 0.62500 D21 -2.49458 -0.00001 -0.03553 -0.00033 -0.03585 -2.53043 D22 -1.47279 -0.00002 -0.03668 0.00001 -0.03667 -1.50946 D23 1.65453 0.00001 -0.03611 -0.00012 -0.03623 1.61830 D24 2.79756 -0.00005 -0.03700 0.00030 -0.03670 2.76086 D25 -0.35831 -0.00002 -0.03644 0.00018 -0.03626 -0.39457 D26 0.01751 -0.00002 -0.00116 0.00024 -0.00092 0.01659 D27 -3.12405 -0.00002 -0.00072 -0.00014 -0.00086 -3.12491 D28 -3.13933 0.00001 -0.00056 0.00011 -0.00045 -3.13978 D29 0.00230 0.00001 -0.00012 -0.00027 -0.00039 0.00191 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.089176 0.001800 NO RMS Displacement 0.022171 0.001200 NO Predicted change in Energy=-4.021800D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:58:59 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 -2.185468 -1.002588 -0.082851 2 1 0 -1.426658 -1.710102 0.217336 3 1 0 -3.155372 -1.458810 -0.214712 4 6 0 -1.962863 0.296315 -0.270635 5 1 0 -2.775679 0.962614 -0.575412 6 6 0 -0.646489 1.001798 -0.124261 7 1 0 -0.284428 1.270831 -1.141172 8 1 0 -0.809198 1.970174 0.397042 9 6 0 0.457719 0.222946 0.605088 10 1 0 0.571880 -0.787306 0.155524 11 1 0 1.430260 0.729158 0.436180 12 6 0 0.182175 0.074592 2.072827 13 1 0 -0.871842 -0.058525 2.328622 14 6 0 1.132704 0.084860 3.005369 15 1 0 2.183433 0.214910 2.795836 16 1 0 0.927773 -0.037444 4.058354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.079926 1.799518 0.000000 4 C 1.331152 2.133388 2.122656 0.000000 5 H 2.110209 3.097050 2.477411 1.094309 0.000000 6 C 2.527397 2.842492 3.515291 1.500658 2.176815 7 H 3.146813 3.469323 4.068365 2.127125 2.573211 8 H 3.310850 3.736038 4.199608 2.139752 2.414102 9 C 2.993599 2.727253 4.068760 2.575169 3.520732 10 H 2.775993 2.202165 3.805312 2.789403 3.847420 11 H 4.042502 3.762960 5.122390 3.492882 4.332175 12 C 3.378313 3.035840 4.327052 3.184677 4.068249 13 H 2.903803 2.737345 3.693759 2.841193 3.619493 14 C 4.661536 4.188718 5.580272 4.512145 5.372886 15 H 5.371818 4.836020 6.353548 5.157678 6.042943 16 H 5.270043 4.805680 6.078771 5.216064 6.015601 6 7 8 9 10 6 C 0.000000 7 H 1.112463 0.000000 8 H 1.111747 1.769340 0.000000 9 C 1.535524 2.167549 2.168217 0.000000 10 H 2.182567 2.578878 3.093446 1.111644 0.000000 11 H 2.168250 2.391987 2.560630 1.109331 1.765006 12 C 2.524597 3.460996 2.717408 1.500730 2.137941 13 H 2.681735 3.761876 2.801882 2.194887 2.708839 14 C 3.714954 4.539669 3.758825 2.497203 3.032626 15 H 4.141812 4.765011 4.217938 2.788821 3.251582 16 H 4.588310 5.496916 4.522477 3.494825 3.990118 11 12 13 14 15 11 H 0.000000 12 C 2.159812 0.000000 13 H 3.082443 1.092750 0.000000 14 C 2.665407 1.331633 2.120554 0.000000 15 H 2.529762 2.132478 3.102863 1.079281 0.000000 16 H 3.736351 2.123861 2.496204 1.079691 1.798421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 2.75D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945025 1.078858 -0.281544 2 1 0 1.239470 1.430695 -1.019707 3 1 0 2.759109 1.769161 -0.117265 4 6 0 1.833115 -0.078665 0.366208 5 1 0 2.583101 -0.378904 1.104374 6 6 0 0.745369 -1.096354 0.184304 7 1 0 1.178097 -1.972353 -0.347623 8 1 0 0.435830 -1.479470 1.180994 9 6 0 -0.501373 -0.621204 -0.575764 10 1 0 -0.204451 -0.149341 -1.537499 11 1 0 -1.110958 -1.503533 -0.859519 12 6 0 -1.317862 0.358185 0.215647 13 1 0 -0.734697 1.042768 0.836427 14 6 0 -2.647340 0.416968 0.167905 15 1 0 -3.260198 -0.240271 -0.429833 16 1 0 -3.226904 1.134527 0.729106 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3068074 1.9654485 1.7196531 Leave Link 202 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.827643221 ECS= 2.823617188 EG= 0.287151963 EHC= 0.000479658 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.938892030 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9378355676 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 Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000753 -0.000198 -0.000956 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.325241617308905E-01 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.325241617308905E-01 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-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=8.62D-04 MaxDP=6.15D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317264186848547E-01 Delta-E= -0.000797743046 Rises=F Damp=F DIIS: error= 9.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317264186848547E-01 IErMin= 2 ErrMin= 9.73D-04 ErrMax= 9.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-05 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.73D-03 Coeff-Com: -0.870D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.862D+00 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.44D-04 MaxDP=6.01D-03 DE=-7.98D-04 OVMax= 7.16D-03 Cycle 3 Pass 1 IDiag 3: E= 0.314361438275910E-01 Delta-E= -0.000290274857 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314361438275910E-01 IErMin= 3 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 4.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.498D+00-0.116D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.497D+00-0.115D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=1.05D-03 DE=-2.90D-04 OVMax= 1.64D-03 Cycle 4 Pass 1 IDiag 3: E= 0.314270158743284E-01 Delta-E= -0.000009127953 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314270158743284E-01 IErMin= 4 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D+00 0.574D+00-0.918D+00 0.159D+01 Coeff: -0.245D+00 0.574D+00-0.918D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.98D-04 DE=-9.13D-06 OVMax= 3.60D-04 Cycle 5 Pass 1 IDiag 3: E= 0.314266833570400E-01 Delta-E= -0.000000332517 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314266833570400E-01 IErMin= 5 ErrMin= 6.27D-06 ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.998D-01-0.234D+00 0.381D+00-0.809D+00 0.156D+01 Coeff: 0.998D-01-0.234D+00 0.381D+00-0.809D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=4.78D-05 DE=-3.33D-07 OVMax= 9.89D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314266645019075E-01 Delta-E= -0.000000018855 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314266645019075E-01 IErMin= 6 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.932D-01-0.152D+00 0.333D+00-0.779D+00 0.154D+01 Coeff: -0.398D-01 0.932D-01-0.152D+00 0.333D+00-0.779D+00 0.154D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=9.73D-06 DE=-1.89D-08 OVMax= 1.82D-05 Cycle 7 Pass 1 IDiag 3: E= 0.314266636025025E-01 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314266636025025E-01 IErMin= 7 ErrMin= 3.31D-07 ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.265D-01 0.432D-01-0.955D-01 0.238D+00-0.633D+00 Coeff-Com: 0.146D+01 Coeff: 0.113D-01-0.265D-01 0.432D-01-0.955D-01 0.238D+00-0.633D+00 Coeff: 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=2.02D-06 DE=-8.99D-10 OVMax= 2.32D-06 Cycle 8 Pass 1 IDiag 3: E= 0.314266635647868E-01 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314266635647868E-01 IErMin= 8 ErrMin= 5.38D-08 ErrMax= 5.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.530D-02-0.864D-02 0.193D-01-0.501D-01 0.151D+00 Coeff-Com: -0.480D+00 0.137D+01 Coeff: -0.226D-02 0.530D-02-0.864D-02 0.193D-01-0.501D-01 0.151D+00 Coeff: -0.480D+00 0.137D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=4.04D-07 DE=-3.77D-11 OVMax= 3.40D-07 Cycle 9 Pass 1 IDiag 3: E= 0.314266635631668E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.314266635631668E-01 IErMin= 9 ErrMin= 2.78D-08 ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-14 BMatP= 2.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-03-0.206D-02 0.337D-02-0.760D-02 0.204D-01-0.682D-01 Coeff-Com: 0.258D+00-0.108D+01 0.187D+01 Coeff: 0.880D-03-0.206D-02 0.337D-02-0.760D-02 0.204D-01-0.682D-01 Coeff: 0.258D+00-0.108D+01 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=2.76D-07 DE=-1.62D-12 OVMax= 2.60D-07 Cycle 10 Pass 1 IDiag 3: E= 0.314266635624563E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.86D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.314266635624563E-01 IErMin=10 ErrMin= 9.86D-09 ErrMax= 9.86D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-15 BMatP= 5.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.356D-03-0.585D-03 0.140D-02-0.443D-02 0.196D-01 Coeff-Com: -0.950D-01 0.510D+00-0.127D+01 0.184D+01 Coeff: -0.152D-03 0.356D-03-0.585D-03 0.140D-02-0.443D-02 0.196D-01 Coeff: -0.950D-01 0.510D+00-0.127D+01 0.184D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.35D-07 DE=-7.11D-13 OVMax= 1.07D-07 Cycle 11 Pass 1 IDiag 3: E= 0.314266635623426E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.314266635623426E-01 IErMin=11 ErrMin= 2.05D-09 ErrMax= 2.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-16 BMatP= 6.71D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04-0.362D-04 0.613D-04-0.185D-03 0.869D-03-0.555D-02 Coeff-Com: 0.322D-01-0.193D+00 0.538D+00-0.968D+00 0.159D+01 Coeff: 0.154D-04-0.362D-04 0.613D-04-0.185D-03 0.869D-03-0.555D-02 Coeff: 0.322D-01-0.193D+00 0.538D+00-0.968D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.59D-09 MaxDP=1.89D-08 DE=-1.14D-13 OVMax= 1.60D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314266635623E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0006 KE=-5.057537577098D+01 PE=-2.062616618068D+02 EE= 1.179306286737D+02 Leave Link 502 at Sun Oct 4 18:58:59 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.40877212D-01-2.51418219D-01-1.97544145D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018818 -0.000032302 -0.000000306 2 1 0.000002390 -0.000014060 0.000003626 3 1 0.000004715 -0.000004504 -0.000006264 4 6 -0.000068835 0.000054624 0.000001047 5 1 0.000016705 -0.000017461 0.000010695 6 6 0.000078332 0.000012899 0.000023137 7 1 0.000011947 0.000028040 -0.000007407 8 1 -0.000007090 -0.000048066 -0.000036086 9 6 -0.000058628 0.000062632 0.000048914 10 1 -0.000003630 -0.000048163 0.000024129 11 1 0.000029613 0.000020241 -0.000013481 12 6 0.000018025 -0.000009341 -0.000010246 13 1 0.000020392 0.000003054 0.000002453 14 6 -0.000014755 0.000000180 -0.000041419 15 1 -0.000010294 0.000003141 0.000004175 16 1 -0.000000069 -0.000010913 -0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078332 RMS 0.000028461 Leave Link 716 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000061587 RMS 0.000020449 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20449D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -4.77D-06 DEPred=-4.02D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.3442D+00 3.9030D-01 Trust test= 1.19D+00 RLast= 1.30D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00018 0.00047 0.00510 0.01762 0.01924 Eigenvalues --- 0.02730 0.03019 0.03037 0.03212 0.03887 Eigenvalues --- 0.04406 0.05435 0.05538 0.09452 0.10021 Eigenvalues --- 0.13149 0.13563 0.15290 0.15987 0.16007 Eigenvalues --- 0.16020 0.16055 0.16134 0.18413 0.21742 Eigenvalues --- 0.22222 0.26147 0.30144 0.30403 0.32400 Eigenvalues --- 0.32524 0.32940 0.33853 0.34516 0.35654 Eigenvalues --- 0.35910 0.36028 0.36087 0.37946 0.44995 Eigenvalues --- 0.59641 0.65278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.96691296D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.77D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1608060523D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.56D-09 Info= 0 Equed=N FErr= 7.03D-09 BErr= 9.10D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.64D-08 Info= 0 Equed=N FErr= 2.56D-09 BErr= 6.22D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.02D-08 Info= 0 Equed=N FErr= 2.56D-09 BErr= 9.37D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.17D-08 Info= 0 Equed=N FErr= 2.04D-10 BErr= 1.06D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.21D-07 Info= 0 Equed=N FErr= 1.72D-10 BErr= 3.69D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.42D-06 Info= 0 Equed=N FErr= 2.42D-12 BErr= 4.83D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28274 -0.36929 -0.13176 0.04751 0.17079 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00260523 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 1.30D-02 DCOld= 1.00D+10 DXMaxT= 7.99D-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 0.00001 0.00002 0.00001 0.00003 2.04100 R2 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04076 R3 2.51551 0.00005 0.00001 0.00005 0.00007 2.51558 R4 2.06794 -0.00003 -0.00003 -0.00009 -0.00013 2.06782 R5 2.83583 0.00006 0.00015 -0.00005 0.00010 2.83594 R6 2.10225 0.00002 0.00002 0.00001 0.00003 2.10228 R7 2.10090 -0.00006 -0.00007 -0.00014 -0.00020 2.10069 R8 2.90172 -0.00002 -0.00000 -0.00011 -0.00011 2.90161 R9 2.10070 0.00003 0.00008 0.00007 0.00015 2.10085 R10 2.09633 0.00004 0.00010 -0.00001 0.00009 2.09642 R11 2.83597 -0.00005 -0.00004 -0.00011 -0.00015 2.83582 R12 2.06500 -0.00002 -0.00001 -0.00005 -0.00005 2.06494 R13 2.51642 -0.00005 0.00006 -0.00017 -0.00012 2.51630 R14 2.03955 -0.00001 -0.00001 -0.00004 -0.00005 2.03950 R15 2.04032 -0.00000 0.00002 -0.00002 -0.00000 2.04032 A1 1.96946 -0.00001 0.00004 -0.00006 -0.00002 1.96944 A2 2.16631 0.00001 -0.00009 0.00006 -0.00002 2.16628 A3 2.14741 -0.00000 0.00005 -0.00001 0.00005 2.14746 A4 2.10506 -0.00001 0.00004 0.00002 0.00007 2.10512 A5 2.20391 0.00001 -0.00031 0.00007 -0.00024 2.20367 A6 1.97412 -0.00000 0.00027 -0.00010 0.00017 1.97429 A7 1.88601 0.00000 0.00005 0.00009 0.00014 1.88615 A8 1.90376 -0.00002 0.00022 -0.00028 -0.00006 1.90370 A9 2.02492 0.00003 -0.00028 0.00016 -0.00012 2.02480 A10 1.83964 -0.00001 -0.00003 -0.00011 -0.00014 1.83950 A11 1.89949 -0.00000 0.00004 0.00013 0.00017 1.89966 A12 1.90110 0.00000 0.00002 -0.00001 0.00001 1.90111 A13 1.92061 0.00001 0.00005 0.00006 0.00011 1.92071 A14 1.90356 -0.00002 0.00001 -0.00004 -0.00003 1.90353 A15 1.96346 0.00005 0.00001 0.00023 0.00023 1.96369 A16 1.83702 0.00001 0.00011 -0.00001 0.00010 1.83713 A17 1.90132 -0.00005 -0.00026 -0.00021 -0.00047 1.90085 A18 1.93370 -0.00001 0.00009 -0.00004 0.00005 1.93376 A19 2.00213 0.00002 -0.00023 0.00028 0.00006 2.00218 A20 2.15686 -0.00002 0.00016 -0.00024 -0.00008 2.15678 A21 2.12412 0.00000 0.00006 -0.00005 0.00002 2.12413 A22 2.16506 0.00000 0.00008 -0.00004 0.00003 2.16509 A23 2.14912 -0.00000 -0.00002 -0.00001 -0.00003 2.14909 A24 1.96901 -0.00000 -0.00006 0.00005 -0.00000 1.96901 D1 -3.14158 -0.00000 0.00035 -0.00053 -0.00018 3.14142 D2 0.01624 0.00000 0.00020 0.00020 0.00040 0.01664 D3 -0.00286 0.00000 0.00011 -0.00010 0.00001 -0.00286 D4 -3.12822 0.00001 -0.00004 0.00063 0.00059 -3.12763 D5 1.88369 0.00000 -0.00550 -0.00022 -0.00572 1.87797 D6 -2.40801 -0.00001 -0.00539 -0.00045 -0.00584 -2.41386 D7 -0.25400 -0.00001 -0.00539 -0.00058 -0.00597 -0.25997 D8 -1.24271 0.00001 -0.00563 0.00046 -0.00518 -1.24789 D9 0.74877 -0.00001 -0.00553 0.00023 -0.00530 0.74347 D10 2.90278 -0.00000 -0.00553 0.00010 -0.00542 2.89736 D11 0.89672 -0.00000 0.00045 0.00003 0.00048 0.89720 D12 2.90360 0.00000 0.00062 0.00003 0.00065 2.90425 D13 -1.22681 0.00001 0.00074 0.00011 0.00085 -1.22596 D14 -1.23385 -0.00002 0.00056 -0.00031 0.00025 -1.23360 D15 0.77303 -0.00001 0.00072 -0.00031 0.00041 0.77344 D16 2.92581 -0.00000 0.00085 -0.00023 0.00062 2.92642 D17 3.05211 -0.00001 0.00056 -0.00024 0.00032 3.05243 D18 -1.22419 -0.00001 0.00072 -0.00024 0.00048 -1.22371 D19 0.92859 0.00001 0.00085 -0.00016 0.00069 0.92928 D20 0.62500 0.00000 -0.00061 0.00004 -0.00057 0.62443 D21 -2.53043 -0.00000 -0.00081 -0.00012 -0.00093 -2.53136 D22 -1.50946 -0.00001 -0.00049 -0.00004 -0.00053 -1.50999 D23 1.61830 -0.00001 -0.00069 -0.00019 -0.00089 1.61741 D24 2.76086 0.00001 -0.00053 0.00012 -0.00041 2.76044 D25 -0.39457 0.00000 -0.00073 -0.00004 -0.00077 -0.39534 D26 0.01659 0.00001 0.00021 0.00017 0.00038 0.01697 D27 -3.12491 0.00001 0.00025 0.00026 0.00051 -3.12440 D28 -3.13978 0.00000 -0.00001 0.00001 -0.00000 -3.13978 D29 0.00191 0.00001 0.00004 0.00010 0.00013 0.00204 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013042 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-8.007136D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:59:00 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 -2.185223 -1.003127 -0.085150 2 1 0 -1.425429 -1.711547 0.210435 3 1 0 -3.155378 -1.459109 -0.215950 4 6 0 -1.963331 0.296480 -0.269113 5 1 0 -2.776978 0.963685 -0.569417 6 6 0 -0.646339 1.001281 -0.124461 7 1 0 -0.284491 1.268635 -1.141907 8 1 0 -0.808166 1.970485 0.395345 9 6 0 0.457446 0.222747 0.605747 10 1 0 0.571044 -0.788256 0.157533 11 1 0 1.430270 0.728299 0.436178 12 6 0 0.182048 0.075864 2.073578 13 1 0 -0.872004 -0.056049 2.329728 14 6 0 1.132820 0.085621 3.005790 15 1 0 2.183602 0.214491 2.795921 16 1 0 0.928055 -0.036078 4.058877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.079921 1.799514 0.000000 4 C 1.331186 2.133419 2.122709 0.000000 5 H 2.110223 3.097050 2.477511 1.094242 0.000000 6 C 2.527323 2.842283 3.515277 1.500713 2.176929 7 H 3.144904 3.465841 4.066937 2.127289 2.575506 8 H 3.312028 3.737989 4.200619 2.139674 2.412598 9 C 2.993962 2.728184 4.068947 2.575069 3.520156 10 H 2.775261 2.200266 3.804702 2.789577 3.847987 11 H 4.042450 3.762821 5.122323 3.492911 4.332154 12 C 3.380577 3.041402 4.328568 3.184262 4.065647 13 H 2.907428 2.745607 3.696330 2.840642 3.615774 14 C 4.663549 4.193860 5.581617 4.511718 5.370253 15 H 5.373062 4.839367 6.354292 5.157346 6.041038 16 H 5.272631 4.812130 6.080592 5.215573 6.012312 6 7 8 9 10 6 C 0.000000 7 H 1.112479 0.000000 8 H 1.111639 1.769173 0.000000 9 C 1.535467 2.167636 2.168093 0.000000 10 H 2.182656 2.579008 3.093449 1.111723 0.000000 11 H 2.168211 2.392221 2.560329 1.109379 1.765177 12 C 2.524678 3.461172 2.717826 1.500649 2.137581 13 H 2.681774 3.761942 2.802276 2.194829 2.708680 14 C 3.715146 4.540009 3.759595 2.497026 3.031802 15 H 4.142008 4.765417 4.218644 2.788646 3.250683 16 H 4.588588 5.497335 4.523519 3.494648 3.989200 11 12 13 14 15 11 H 0.000000 12 C 2.159817 0.000000 13 H 3.082401 1.092721 0.000000 14 C 2.665411 1.331571 2.120483 0.000000 15 H 2.529802 2.132420 3.102782 1.079257 0.000000 16 H 3.736367 2.123786 2.496111 1.079690 1.798399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.44D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946904 1.077579 -0.282321 2 1 0 1.244267 1.427705 -1.024095 3 1 0 2.760529 1.768101 -0.116718 4 6 0 1.832270 -0.078365 0.367839 5 1 0 2.579333 -0.377038 1.109498 6 6 0 0.745135 -1.096367 0.183590 7 1 0 1.178467 -1.971254 -0.349707 8 1 0 0.435501 -1.481455 1.179369 9 6 0 -0.501531 -0.620296 -0.575910 10 1 0 -0.204635 -0.146739 -1.536913 11 1 0 -1.110936 -1.502358 -0.861067 12 6 0 -1.318321 0.357961 0.216437 13 1 0 -0.735505 1.041518 0.838624 14 6 0 -2.647676 0.417200 0.167596 15 1 0 -3.260215 -0.239027 -0.431535 16 1 0 -3.227489 1.134274 0.729159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3090787 1.9644124 1.7195164 Leave Link 202 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.823609457 ECS= 2.823722911 EG= 0.287158756 EHC= 0.000479711 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.934970835 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9339143725 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000107 0.000125 Ang= -0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 1.2 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= 0.314423378601418E-01 DIIS: error= 2.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314423378601418E-01 IErMin= 1 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 2.44D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.03D-04 MaxDP=1.18D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314309030898414E-01 Delta-E= -0.000011434770 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314309030898414E-01 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 2.44D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.879D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.877D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.22D-03 DE=-1.14D-05 OVMax= 8.58D-04 Cycle 3 Pass 1 IDiag 3: E= 0.314266644338375E-01 Delta-E= -0.000004238656 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.314266644338375E-01 IErMin= 3 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D+00-0.113D+01 0.164D+01 Coeff: 0.491D+00-0.113D+01 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=2.16D-04 DE=-4.24D-06 OVMax= 2.44D-04 Cycle 4 Pass 1 IDiag 3: E= 0.314265342362887E-01 Delta-E= -0.000000130198 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.314265342362887E-01 IErMin= 4 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-10 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D+00 0.532D+00-0.860D+00 0.156D+01 Coeff: -0.229D+00 0.532D+00-0.860D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=2.47D-05 DE=-1.30D-07 OVMax= 5.17D-05 Cycle 5 Pass 1 IDiag 3: E= 0.314265295695009E-01 Delta-E= -0.000000004667 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.314265295695009E-01 IErMin= 5 ErrMin= 7.80D-07 ErrMax= 7.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 6.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-01-0.212D+00 0.347D+00-0.784D+00 0.156D+01 Coeff: 0.910D-01-0.212D+00 0.347D+00-0.784D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.99D-07 MaxDP=6.94D-06 DE=-4.67D-09 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 3: E= 0.314265292713003E-01 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.314265292713003E-01 IErMin= 6 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-01 0.791D-01-0.129D+00 0.298D+00-0.723D+00 0.151D+01 Coeff: -0.341D-01 0.791D-01-0.129D+00 0.298D+00-0.723D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=1.42D-06 DE=-2.98D-10 OVMax= 2.00D-06 Cycle 7 Pass 1 IDiag 3: E= 0.314265292574305E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.314265292574305E-01 IErMin= 7 ErrMin= 5.63D-08 ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-14 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.283D-01 0.461D-01-0.107D+00 0.271D+00-0.718D+00 Coeff-Com: 0.152D+01 Coeff: 0.122D-01-0.283D-01 0.461D-01-0.107D+00 0.271D+00-0.718D+00 Coeff: 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=3.38D-07 DE=-1.39D-11 OVMax= 3.63D-07 Cycle 8 Pass 1 IDiag 3: E= 0.314265292567484E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.36D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.314265292567484E-01 IErMin= 8 ErrMin= 6.36D-09 ErrMax= 6.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 9.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.784D-02-0.128D-01 0.295D-01-0.754D-01 0.207D+00 Coeff-Com: -0.527D+00 0.137D+01 Coeff: -0.337D-02 0.784D-02-0.128D-01 0.295D-01-0.754D-01 0.207D+00 Coeff: -0.527D+00 0.137D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=3.69D-08 DE=-6.82D-13 OVMax= 2.99D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314265292567E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0006 KE=-5.057540189659D+01 PE=-2.062536042576D+02 EE= 1.179265183110D+02 Leave Link 502 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.7 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 1.0 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.40883045D-01-2.51041964D-01-2.01796492D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004686 -0.000000143 -0.000012489 2 1 0.000000295 -0.000000805 0.000008910 3 1 0.000001578 0.000000780 0.000004188 4 6 -0.000026004 -0.000011783 -0.000020730 5 1 0.000001370 -0.000002852 0.000011697 6 6 0.000029731 0.000004397 0.000019407 7 1 0.000002155 0.000005694 -0.000003696 8 1 -0.000000433 0.000000018 -0.000007253 9 6 -0.000011055 0.000023908 -0.000006090 10 1 -0.000001338 -0.000013847 0.000004530 11 1 0.000012059 0.000005404 -0.000010981 12 6 -0.000045728 -0.000009972 -0.000028535 13 1 0.000000724 0.000001966 0.000000285 14 6 0.000034826 -0.000005663 0.000033109 15 1 0.000004270 0.000004593 0.000002954 16 1 0.000002239 -0.000001695 0.000004693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045728 RMS 0.000014232 Leave Link 716 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.3 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 0.000058026 RMS 0.000009310 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93098D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.34D-07 DEPred=-8.01D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.39D-02 DXMaxT set to 7.99D-01 ITU= 0 1 1 1 0 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00049 0.00379 0.01831 0.01922 Eigenvalues --- 0.02556 0.02992 0.03097 0.03232 0.03966 Eigenvalues --- 0.04317 0.05384 0.05535 0.09354 0.09970 Eigenvalues --- 0.12639 0.13366 0.15258 0.15937 0.16004 Eigenvalues --- 0.16017 0.16084 0.16124 0.17989 0.21169 Eigenvalues --- 0.22092 0.26289 0.29192 0.30509 0.32260 Eigenvalues --- 0.32531 0.32585 0.33775 0.34440 0.35637 Eigenvalues --- 0.35910 0.36027 0.36136 0.37590 0.44405 Eigenvalues --- 0.63599 0.64742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.99905306D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.34D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3264927501D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.79D-09 Info= 0 Equed=N FErr= 9.20D-10 BErr= 1.02D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.02D-08 Info= 0 Equed=N FErr= 7.63D-10 BErr= 6.63D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.69D-08 Info= 0 Equed=N FErr= 1.78D-10 BErr= 8.49D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.16D-08 Info= 0 Equed=N FErr= 7.86D-11 BErr= 1.61D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.30D-07 Info= 0 Equed=N FErr= 6.85D-12 BErr= 9.69D-17 RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83688 0.29712 -0.19190 -0.03309 -0.00771 RFO-DIIS coefs: 0.09869 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033301 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 1.55D-03 DCOld= 1.00D+10 DXMaxT= 7.99D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04100 0.00000 -0.00002 0.00002 0.00001 2.04101 R2 2.04076 -0.00000 0.00002 -0.00002 -0.00000 2.04075 R3 2.51558 0.00000 -0.00001 0.00001 0.00000 2.51558 R4 2.06782 -0.00001 0.00002 -0.00005 -0.00003 2.06779 R5 2.83594 0.00003 0.00002 0.00005 0.00007 2.83601 R6 2.10228 0.00001 -0.00001 0.00002 0.00001 2.10229 R7 2.10069 -0.00000 0.00005 -0.00006 -0.00002 2.10068 R8 2.90161 -0.00001 0.00000 -0.00004 -0.00004 2.90157 R9 2.10085 0.00001 0.00004 0.00002 0.00006 2.10091 R10 2.09642 0.00001 -0.00000 0.00004 0.00004 2.09646 R11 2.83582 0.00001 0.00002 0.00001 0.00003 2.83584 R12 2.06494 -0.00000 -0.00000 -0.00001 -0.00001 2.06494 R13 2.51630 0.00006 0.00005 0.00002 0.00007 2.51637 R14 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 R15 2.04032 0.00000 0.00001 -0.00000 0.00001 2.04033 A1 1.96944 -0.00000 -0.00000 -0.00000 -0.00001 1.96944 A2 2.16628 -0.00000 0.00000 -0.00001 -0.00000 2.16628 A3 2.14746 0.00000 0.00000 0.00001 0.00001 2.14747 A4 2.10512 -0.00000 -0.00001 0.00002 0.00000 2.10512 A5 2.20367 0.00000 -0.00007 0.00003 -0.00004 2.20363 A6 1.97429 0.00000 0.00008 -0.00004 0.00004 1.97432 A7 1.88615 -0.00000 0.00002 0.00000 0.00002 1.88617 A8 1.90370 -0.00000 0.00008 -0.00008 -0.00001 1.90369 A9 2.02480 0.00000 -0.00009 0.00006 -0.00002 2.02478 A10 1.83950 -0.00000 -0.00001 -0.00006 -0.00006 1.83943 A11 1.89966 -0.00000 -0.00002 0.00004 0.00001 1.89968 A12 1.90111 0.00000 0.00003 0.00002 0.00005 1.90116 A13 1.92071 0.00000 0.00001 -0.00001 0.00000 1.92071 A14 1.90353 -0.00001 -0.00000 -0.00000 -0.00000 1.90352 A15 1.96369 0.00001 0.00003 0.00004 0.00007 1.96376 A16 1.83713 0.00000 0.00000 0.00000 0.00000 1.83713 A17 1.90085 -0.00001 -0.00010 -0.00008 -0.00017 1.90068 A18 1.93376 0.00001 0.00005 0.00005 0.00010 1.93385 A19 2.00218 -0.00000 -0.00007 0.00006 -0.00000 2.00218 A20 2.15678 0.00000 0.00004 -0.00004 0.00000 2.15678 A21 2.12413 -0.00000 0.00003 -0.00003 0.00000 2.12413 A22 2.16509 0.00000 0.00003 -0.00001 0.00002 2.16511 A23 2.14909 0.00000 -0.00001 0.00001 0.00000 2.14909 A24 1.96901 -0.00000 -0.00003 -0.00000 -0.00003 1.96898 D1 3.14142 0.00001 0.00014 0.00017 0.00031 -3.14146 D2 0.01664 0.00000 -0.00008 0.00014 0.00006 0.01671 D3 -0.00286 -0.00000 -0.00000 0.00005 0.00005 -0.00281 D4 -3.12763 -0.00001 -0.00022 0.00002 -0.00020 -3.12783 D5 1.87797 0.00000 -0.00045 0.00009 -0.00036 1.87761 D6 -2.41386 -0.00000 -0.00041 -0.00002 -0.00042 -2.41428 D7 -0.25997 0.00000 -0.00037 -0.00001 -0.00038 -0.26035 D8 -1.24789 -0.00000 -0.00065 0.00006 -0.00059 -1.24847 D9 0.74347 -0.00001 -0.00061 -0.00005 -0.00065 0.74282 D10 2.89736 -0.00000 -0.00057 -0.00004 -0.00061 2.89675 D11 0.89720 -0.00000 -0.00023 0.00003 -0.00020 0.89701 D12 2.90425 -0.00000 -0.00022 0.00003 -0.00019 2.90405 D13 -1.22596 0.00001 -0.00013 0.00011 -0.00002 -1.22598 D14 -1.23360 -0.00000 -0.00017 -0.00005 -0.00022 -1.23382 D15 0.77344 -0.00000 -0.00016 -0.00005 -0.00022 0.77322 D16 2.92642 0.00000 -0.00008 0.00003 -0.00005 2.92638 D17 3.05243 -0.00000 -0.00017 -0.00001 -0.00018 3.05226 D18 -1.22371 -0.00000 -0.00016 -0.00002 -0.00018 -1.22388 D19 0.92928 0.00001 -0.00007 0.00007 -0.00001 0.92927 D20 0.62443 -0.00000 -0.00045 -0.00005 -0.00050 0.62393 D21 -2.53136 -0.00000 -0.00053 -0.00002 -0.00055 -2.53191 D22 -1.50999 -0.00000 -0.00042 -0.00001 -0.00042 -1.51041 D23 1.61741 -0.00000 -0.00050 0.00003 -0.00047 1.61693 D24 2.76044 0.00000 -0.00039 0.00001 -0.00038 2.76006 D25 -0.39534 0.00000 -0.00048 0.00004 -0.00043 -0.39577 D26 0.01697 0.00000 0.00013 0.00006 0.00019 0.01716 D27 -3.12440 0.00000 0.00013 -0.00003 0.00010 -3.12430 D28 -3.13978 0.00000 0.00004 0.00010 0.00014 -3.13964 D29 0.00204 0.00000 0.00004 0.00001 0.00004 0.00208 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.420558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3312 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0942 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5007 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1125 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1116 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5355 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1117 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1094 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5006 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0927 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8408 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1189 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0401 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6145 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.2609 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.1184 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.0685 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0738 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.0126 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.3954 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8426 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9257 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.0488 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0641 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.5112 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.2595 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.9107 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.796 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.7165 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.5744 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.7039 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0505 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1336 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8159 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0101 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.9535 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1636 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 107.5997 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -138.3037 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -14.8952 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -71.4987 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 42.598 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 166.0064 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 51.406 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 166.4011 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.2421 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -70.6801 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 44.315 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.6718 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 174.8916 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -70.1132 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 53.2435 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 35.7769 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -145.0362 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -86.5162 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 92.6707 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 158.1618 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -22.6513 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9721 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.015 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.896 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 13 0.254 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:59:00 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 -2.185223 -1.003127 -0.085150 2 1 0 -1.425429 -1.711547 0.210435 3 1 0 -3.155378 -1.459109 -0.215950 4 6 0 -1.963331 0.296480 -0.269113 5 1 0 -2.776978 0.963685 -0.569417 6 6 0 -0.646339 1.001281 -0.124461 7 1 0 -0.284491 1.268635 -1.141907 8 1 0 -0.808166 1.970485 0.395345 9 6 0 0.457446 0.222747 0.605747 10 1 0 0.571044 -0.788256 0.157533 11 1 0 1.430270 0.728299 0.436178 12 6 0 0.182048 0.075864 2.073578 13 1 0 -0.872004 -0.056049 2.329728 14 6 0 1.132820 0.085621 3.005790 15 1 0 2.183602 0.214491 2.795921 16 1 0 0.928055 -0.036078 4.058877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.079921 1.799514 0.000000 4 C 1.331186 2.133419 2.122709 0.000000 5 H 2.110223 3.097050 2.477511 1.094242 0.000000 6 C 2.527323 2.842283 3.515277 1.500713 2.176929 7 H 3.144904 3.465841 4.066937 2.127289 2.575506 8 H 3.312028 3.737989 4.200619 2.139674 2.412598 9 C 2.993962 2.728184 4.068947 2.575069 3.520156 10 H 2.775261 2.200266 3.804702 2.789577 3.847987 11 H 4.042450 3.762821 5.122323 3.492911 4.332154 12 C 3.380577 3.041402 4.328568 3.184262 4.065647 13 H 2.907428 2.745607 3.696330 2.840642 3.615774 14 C 4.663549 4.193860 5.581617 4.511718 5.370253 15 H 5.373062 4.839367 6.354292 5.157346 6.041038 16 H 5.272631 4.812130 6.080592 5.215573 6.012312 6 7 8 9 10 6 C 0.000000 7 H 1.112479 0.000000 8 H 1.111639 1.769173 0.000000 9 C 1.535467 2.167636 2.168093 0.000000 10 H 2.182656 2.579008 3.093449 1.111723 0.000000 11 H 2.168211 2.392221 2.560329 1.109379 1.765177 12 C 2.524678 3.461172 2.717826 1.500649 2.137581 13 H 2.681774 3.761942 2.802276 2.194829 2.708680 14 C 3.715146 4.540009 3.759595 2.497026 3.031802 15 H 4.142008 4.765417 4.218644 2.788646 3.250683 16 H 4.588588 5.497335 4.523519 3.494648 3.989200 11 12 13 14 15 11 H 0.000000 12 C 2.159817 0.000000 13 H 3.082401 1.092721 0.000000 14 C 2.665411 1.331571 2.120483 0.000000 15 H 2.529802 2.132420 3.102782 1.079257 0.000000 16 H 3.736367 2.123786 2.496111 1.079690 1.798399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.16D-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 1.946904 1.077579 -0.282321 2 1 0 1.244267 1.427705 -1.024095 3 1 0 2.760529 1.768101 -0.116718 4 6 0 1.832270 -0.078365 0.367839 5 1 0 2.579333 -0.377038 1.109498 6 6 0 0.745135 -1.096367 0.183590 7 1 0 1.178467 -1.971254 -0.349707 8 1 0 0.435501 -1.481455 1.179369 9 6 0 -0.501531 -0.620296 -0.575910 10 1 0 -0.204635 -0.146739 -1.536913 11 1 0 -1.110936 -1.502358 -0.861067 12 6 0 -1.318321 0.357961 0.216437 13 1 0 -0.735505 1.041518 0.838624 14 6 0 -2.647676 0.417200 0.167596 15 1 0 -3.260215 -0.239027 -0.431535 16 1 0 -3.227489 1.134274 0.729159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3090787 1.9644124 1.7195164 Leave Link 202 at Sun Oct 4 18:59:00 2020, MaxMem= 8126464000 cpu: 0.1 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 -- -1.05722 -0.98763 -0.91951 -0.82812 -0.72474 Alpha occ. eigenvalues -- -0.68579 -0.60791 -0.56325 -0.55709 -0.53580 Alpha occ. eigenvalues -- -0.49567 -0.46934 -0.45791 -0.43576 -0.42452 Alpha occ. eigenvalues -- -0.37078 -0.36696 Alpha virt. eigenvalues -- 0.04638 0.04892 0.14741 0.15663 0.16390 Alpha virt. eigenvalues -- 0.20021 0.20633 0.20978 0.21728 0.22042 Alpha virt. eigenvalues -- 0.22567 0.22845 0.22965 0.23884 0.24201 Alpha virt. eigenvalues -- 0.24794 0.24857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.375250 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844739 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277813 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 0.854725 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853235 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.276521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848502 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061429 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 0.859905 0.000000 0.000000 0.000000 14 C 0.000000 4.395642 0.000000 0.000000 15 H 0.000000 0.000000 0.848391 0.000000 16 H 0.000000 0.000000 0.000000 0.847448 Mulliken charges: 1 1 C -0.375250 2 H 0.155261 3 H 0.149694 4 C -0.075173 5 H 0.127847 6 C -0.277813 7 H 0.145275 8 H 0.146765 9 C -0.276521 10 H 0.151498 11 H 0.141231 12 C -0.061429 13 H 0.140095 14 C -0.395642 15 H 0.151609 16 H 0.152552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070295 4 C 0.052674 6 C 0.014227 9 C 0.016209 12 C 0.078666 14 C -0.091481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3581 Y= -0.6381 Z= -0.0513 Tot= 0.7335 N-N= 1.389339143725D+02 E-N=-2.062536042508D+02 KE=-5.057540189659D+01 Leave Link 601 at Sun Oct 4 18:59:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-131-4-20\FOpt\RPM6\ZDO\C6H10\SMF115\04-Oct-2020\0\\#p opt freq pm6\\hexadiene gauche6 pm6\\0,1\C,-2.1852229038,-1.0031270439,-0 .0851498905\H,-1.4254293734,-1.7115468262,0.2104345508\H,-3.155378393, -1.4591089864,-0.2159501664\C,-1.9633313811,0.2964800517,-0.2691126326 \H,-2.7769777316,0.9636854511,-0.5694165335\C,-0.6463387216,1.00128123 72,-0.1244605496\H,-0.2844910069,1.2686347919,-1.1419072203\H,-0.80816 58081,1.9704845465,0.3953451903\C,0.4574463111,0.2227473615,0.60574704 14\H,0.5710443397,-0.7882561549,0.1575325154\H,1.4302696793,0.72829912 86,0.436177994\C,0.1820481946,0.0758635712,2.0735784061\H,-0.872004194 ,-0.0560491408,2.3297279917\C,1.1328198083,0.0856210288,3.0057901096\H ,2.1836020529,0.2144912792,2.7959214717\H,0.9280554876,-0.0360779457,4 .0588766718\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0314265\RMSD=4.75 9e-09\RMSF=1.423e-05\Dipole=0.0187709,0.1640641,-0.23666\PG=C01 [X(C6H 10)]\\@ The archive entry for this job was punched. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Leave Link 9999 at Sun Oct 4 18:59:03 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 Job cpu time: 0 days 0 hours 3 minutes 26.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 4 18:59:03 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 Sun Oct 4 18:59:04 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_gauche6.chk" --------------------- hexadiene gauche6 pm6 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-2.1852229038,-1.0031270439,-0.0851498905 H,0,-1.4254293734,-1.7115468262,0.2104345508 H,0,-3.155378393,-1.4591089864,-0.2159501664 C,0,-1.9633313811,0.2964800517,-0.2691126326 H,0,-2.7769777316,0.9636854511,-0.5694165335 C,0,-0.6463387216,1.0012812372,-0.1244605496 H,0,-0.2844910069,1.2686347919,-1.1419072203 H,0,-0.8081658081,1.9704845465,0.3953451903 C,0,0.4574463111,0.2227473615,0.6057470414 H,0,0.5710443397,-0.7882561549,0.1575325154 H,0,1.4302696793,0.7282991286,0.436177994 C,0,0.1820481946,0.0758635712,2.0735784061 H,0,-0.872004194,-0.0560491408,2.3297279917 C,0,1.1328198083,0.0856210288,3.0057901096 H,0,2.1836020529,0.2144912792,2.7959214717 H,0,0.9280554876,-0.0360779457,4.0588766718 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 Sun Oct 4 18:59:04 2020, MaxMem= 8126464000 cpu: 6.3 elap: 0.3 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0799 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3312 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5007 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1125 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1116 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5355 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1117 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1094 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5006 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3316 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8408 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1189 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0401 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.6145 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 126.2609 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.1184 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 108.0685 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.0738 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 116.0126 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.3954 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.8426 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.9257 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 110.0488 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.0641 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.5112 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.2595 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.9107 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.796 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.7165 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.5744 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.7039 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 124.0505 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.1336 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8159 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9899 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.9535 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1636 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 107.5997 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -138.3037 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -14.8952 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -71.4987 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 42.598 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 166.0064 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 51.406 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 166.4011 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -70.2421 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -70.6801 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 44.315 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 167.6718 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 174.8916 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -70.1132 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 53.2435 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 35.7769 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -145.0362 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -86.5162 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 92.6707 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 158.1618 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -22.6513 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.9721 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.015 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.896 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1168 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 Sun Oct 4 18:59:04 2020, MaxMem= 8126464000 cpu: 0.1 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 -2.185223 -1.003127 -0.085150 2 1 0 -1.425429 -1.711547 0.210435 3 1 0 -3.155378 -1.459109 -0.215950 4 6 0 -1.963331 0.296480 -0.269113 5 1 0 -2.776978 0.963685 -0.569417 6 6 0 -0.646339 1.001281 -0.124461 7 1 0 -0.284491 1.268635 -1.141907 8 1 0 -0.808166 1.970485 0.395345 9 6 0 0.457446 0.222747 0.605747 10 1 0 0.571044 -0.788256 0.157533 11 1 0 1.430270 0.728299 0.436178 12 6 0 0.182048 0.075864 2.073578 13 1 0 -0.872004 -0.056049 2.329728 14 6 0 1.132820 0.085621 3.005790 15 1 0 2.183602 0.214491 2.795921 16 1 0 0.928055 -0.036078 4.058877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.079921 1.799514 0.000000 4 C 1.331186 2.133419 2.122709 0.000000 5 H 2.110223 3.097050 2.477511 1.094242 0.000000 6 C 2.527323 2.842283 3.515277 1.500713 2.176929 7 H 3.144904 3.465841 4.066937 2.127289 2.575506 8 H 3.312028 3.737989 4.200619 2.139674 2.412598 9 C 2.993962 2.728184 4.068947 2.575069 3.520156 10 H 2.775261 2.200266 3.804702 2.789577 3.847987 11 H 4.042450 3.762821 5.122323 3.492911 4.332154 12 C 3.380577 3.041402 4.328568 3.184262 4.065647 13 H 2.907428 2.745607 3.696330 2.840642 3.615774 14 C 4.663549 4.193860 5.581617 4.511718 5.370253 15 H 5.373062 4.839367 6.354292 5.157346 6.041038 16 H 5.272631 4.812130 6.080592 5.215573 6.012312 6 7 8 9 10 6 C 0.000000 7 H 1.112479 0.000000 8 H 1.111639 1.769173 0.000000 9 C 1.535467 2.167636 2.168093 0.000000 10 H 2.182656 2.579008 3.093449 1.111723 0.000000 11 H 2.168211 2.392221 2.560329 1.109379 1.765177 12 C 2.524678 3.461172 2.717826 1.500649 2.137581 13 H 2.681774 3.761942 2.802276 2.194829 2.708680 14 C 3.715146 4.540009 3.759595 2.497026 3.031802 15 H 4.142008 4.765417 4.218644 2.788646 3.250683 16 H 4.588588 5.497335 4.523519 3.494648 3.989200 11 12 13 14 15 11 H 0.000000 12 C 2.159817 0.000000 13 H 3.082401 1.092721 0.000000 14 C 2.665411 1.331571 2.120483 0.000000 15 H 2.529802 2.132420 3.102782 1.079257 0.000000 16 H 3.736367 2.123786 2.496111 1.079690 1.798399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 3.92D-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 1.946904 1.077579 -0.282321 2 1 0 1.244267 1.427705 -1.024095 3 1 0 2.760529 1.768101 -0.116718 4 6 0 1.832270 -0.078365 0.367839 5 1 0 2.579333 -0.377038 1.109498 6 6 0 0.745135 -1.096367 0.183590 7 1 0 1.178467 -1.971254 -0.349707 8 1 0 0.435501 -1.481455 1.179369 9 6 0 -0.501531 -0.620296 -0.575910 10 1 0 -0.204635 -0.146739 -1.536913 11 1 0 -1.110936 -1.502358 -0.861067 12 6 0 -1.318321 0.357961 0.216437 13 1 0 -0.735505 1.041518 0.838624 14 6 0 -2.647676 0.417200 0.167596 15 1 0 -3.260215 -0.239027 -0.431535 16 1 0 -3.227489 1.134274 0.729159 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3090787 1.9644124 1.7195164 Leave Link 202 at Sun Oct 4 18:59:04 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 103.823609457 ECS= 2.823722911 EG= 0.287158756 EHC= 0.000479711 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.934970835 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9339143725 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 Sun Oct 4 18:59:04 2020, MaxMem= 8126464000 cpu: 0.8 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 Sun Oct 4 18:59:05 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Oct 4 18:59:06 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche6.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 Sun Oct 4 18:59:06 2020, MaxMem= 8126464000 cpu: 1.3 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= 0.314265292569189E-01 DIIS: error= 1.13D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314265292569189E-01 IErMin= 1 ErrMin= 1.13D-09 ErrMax= 1.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-17 BMatP= 9.95D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.62D-10 MaxDP=5.10D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.314265292569E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0006 KE=-5.057540189122D+01 PE=-2.062536042561D+02 EE= 1.179265183042D+02 Leave Link 502 at Sun Oct 4 18:59:06 2020, MaxMem= 8126464000 cpu: 0.6 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 Sun Oct 4 18:59:08 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.6 (Enter /apps/gaussian/g16-c01-avx/g16/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Leave Link 1101 at Sun Oct 4 18:59:15 2020, MaxMem= 8126464000 cpu: 1.2 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 Sun Oct 4 18:59:21 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (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 Sun Oct 4 18:59:31 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep J ints in memory in canonical form, NReq=863993. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8126464000 using IRadAn= 1. Solving linear equations separately, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.50D-01 Max=2.58D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.96D-02 Max=1.34D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.78D-03 Max=3.48D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.80D-04 Max=3.49D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.15D-04 Max=5.01D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.54D-05 Max=1.34D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.27D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=4.06D-07 Max=2.85D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=4.74D-08 Max=1.84D-07 NDo= 11 LinEq1: Iter= 9 NonCon= 0 RMS=7.45D-09 Max=3.23D-08 NDo= 3 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sun Oct 4 18:59:33 2020, MaxMem= 8126464000 cpu: 4.6 elap: 0.3 (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 -- -1.05722 -0.98763 -0.91951 -0.82812 -0.72474 Alpha occ. eigenvalues -- -0.68579 -0.60791 -0.56325 -0.55709 -0.53580 Alpha occ. eigenvalues -- -0.49567 -0.46934 -0.45791 -0.43576 -0.42452 Alpha occ. eigenvalues -- -0.37078 -0.36696 Alpha virt. eigenvalues -- 0.04638 0.04892 0.14741 0.15663 0.16390 Alpha virt. eigenvalues -- 0.20021 0.20633 0.20978 0.21728 0.22042 Alpha virt. eigenvalues -- 0.22567 0.22845 0.22965 0.23884 0.24201 Alpha virt. eigenvalues -- 0.24794 0.24857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.375250 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844739 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277813 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 0.854725 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853235 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.276521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848502 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061429 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 0.859905 0.000000 0.000000 0.000000 14 C 0.000000 4.395642 0.000000 0.000000 15 H 0.000000 0.000000 0.848391 0.000000 16 H 0.000000 0.000000 0.000000 0.847448 Mulliken charges: 1 1 C -0.375250 2 H 0.155261 3 H 0.149694 4 C -0.075173 5 H 0.127847 6 C -0.277813 7 H 0.145275 8 H 0.146765 9 C -0.276521 10 H 0.151498 11 H 0.141231 12 C -0.061429 13 H 0.140095 14 C -0.395642 15 H 0.151609 16 H 0.152552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070295 4 C 0.052674 6 C 0.014227 9 C 0.016209 12 C 0.078666 14 C -0.091481 APT charges: 1 1 C -0.507602 2 H 0.187279 3 H 0.189192 4 C 0.040885 5 H 0.124620 6 C -0.339613 7 H 0.146273 8 H 0.152845 9 C -0.309010 10 H 0.138118 11 H 0.132625 12 C 0.069362 13 H 0.129912 14 C -0.526152 15 H 0.182550 16 H 0.188705 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.131131 4 C 0.165504 6 C -0.040495 9 C -0.038266 12 C 0.199274 14 C -0.154897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3581 Y= -0.6381 Z= -0.0513 Tot= 0.7335 N-N= 1.389339143725D+02 E-N=-2.062536042561D+02 KE=-5.057540189122D+01 Exact polarizability: 59.958 2.620 46.592 0.965 -5.456 30.465 Approx polarizability: 38.038 1.710 32.765 1.500 -4.848 21.652 Leave Link 601 at Sun Oct 4 18:59:33 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Sun Oct 4 18:59:33 2020, MaxMem= 8126464000 cpu: 1.1 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 Sun Oct 4 18:59:33 2020, MaxMem= 8126464000 cpu: 0.3 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 Sun Oct 4 18:59:34 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.40883053D-01-2.51041953D-01-2.01796513D-02 Polarizability= 5.99579248D+01 2.61968461D+00 4.65920415D+01 9.65379445D-01-5.45582349D+00 3.04646852D+01 HyperPolar = 7.05497691D+00 3.55834845D+01 1.62119385D+01 8.87482354D+00 1.68045513D+01-8.36451082D+00 7.35694510D+00-9.12741716D+00-3.82199361D+00 3.95556699D+00 Full mass-weighted force constant matrix: Low frequencies --- -3.7759 -2.9887 -1.9151 0.0861 0.1597 0.2731 Low frequencies --- 25.8538 58.1643 89.2683 Diagonal vibrational polarizability: 5.2148910 11.1294206 8.0383631 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 -- 25.8477 58.1638 89.2682 Red. masses -- 2.1624 1.7281 2.4870 Frc consts -- 0.0009 0.0034 0.0117 IR Inten -- 0.1880 0.1297 0.0983 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 -0.05 0.01 -0.02 -0.08 0.16 -0.05 -0.08 2 1 0.33 -0.19 -0.30 0.18 -0.21 -0.33 0.13 0.00 -0.03 3 1 0.10 -0.07 0.04 -0.09 0.07 0.02 0.24 -0.13 -0.16 4 6 -0.07 0.04 0.11 -0.08 0.08 0.09 0.09 -0.03 -0.05 5 1 -0.27 0.14 0.36 -0.26 0.26 0.34 0.12 -0.09 -0.10 6 6 -0.04 0.03 -0.02 0.05 -0.03 -0.08 -0.02 0.07 0.06 7 1 0.00 0.07 -0.05 0.15 0.12 -0.24 -0.12 -0.01 0.12 8 1 -0.12 -0.03 -0.07 0.10 -0.25 -0.15 -0.04 0.18 0.09 9 6 0.01 0.08 -0.08 -0.01 -0.03 0.03 0.02 0.13 0.03 10 1 0.07 0.11 -0.05 -0.08 0.02 0.03 0.07 0.32 0.14 11 1 0.01 0.10 -0.14 -0.01 -0.03 0.03 0.09 0.15 -0.18 12 6 -0.01 0.06 -0.08 0.01 -0.08 0.11 -0.12 -0.06 0.13 13 1 0.00 0.22 -0.26 0.01 -0.26 0.30 -0.23 -0.19 0.38 14 6 -0.02 -0.13 0.13 0.02 0.08 -0.05 -0.12 -0.07 -0.08 15 1 -0.03 -0.29 0.32 0.02 0.26 -0.24 -0.00 0.05 -0.34 16 1 -0.03 -0.14 0.13 0.04 0.05 0.01 -0.23 -0.22 -0.02 4 5 6 A A A Frequencies -- 241.3837 311.2915 421.9323 Red. masses -- 2.2822 2.1883 2.5395 Frc consts -- 0.0783 0.1249 0.2664 IR Inten -- 0.8328 2.4072 1.5689 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.06 0.07 -0.09 -0.06 -0.02 0.06 0.06 0.01 2 1 0.27 0.19 0.06 -0.14 -0.18 -0.03 0.20 0.27 -0.02 3 1 0.26 -0.04 0.18 -0.18 0.05 -0.05 0.18 -0.11 0.16 4 6 0.05 0.02 -0.03 0.04 -0.06 0.02 -0.15 0.03 -0.08 5 1 0.02 -0.07 -0.02 0.04 0.00 0.02 -0.17 -0.03 -0.06 6 6 0.05 0.03 -0.09 0.07 -0.07 -0.06 -0.13 0.00 0.00 7 1 0.08 0.13 -0.24 0.03 0.08 -0.34 -0.14 -0.07 0.12 8 1 0.19 -0.11 -0.10 0.18 -0.32 -0.13 -0.13 0.12 0.06 9 6 -0.12 -0.11 0.10 0.02 0.11 0.14 -0.08 -0.02 0.01 10 1 -0.31 -0.29 -0.05 -0.02 0.09 0.12 -0.16 -0.16 -0.07 11 1 -0.12 -0.21 0.39 -0.05 0.14 0.16 -0.21 0.01 0.18 12 6 -0.09 0.01 -0.03 0.00 0.17 0.06 0.15 0.08 0.11 13 1 -0.07 0.12 -0.17 -0.09 0.34 -0.06 0.13 0.00 0.18 14 6 -0.10 0.01 -0.02 -0.01 -0.07 -0.09 0.15 -0.11 -0.06 15 1 -0.12 -0.10 0.13 0.20 -0.35 -0.00 0.41 -0.18 -0.27 16 1 -0.08 0.13 -0.15 -0.23 -0.06 -0.33 -0.11 -0.30 -0.11 7 8 9 A A A Frequencies -- 521.7461 552.3046 609.3420 Red. masses -- 1.5173 1.2067 1.6862 Frc consts -- 0.2434 0.2169 0.3689 IR Inten -- 5.6018 12.0215 2.6071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.00 -0.02 -0.00 0.03 0.01 0.03 -0.02 2 1 -0.29 -0.12 0.21 0.20 -0.29 -0.32 0.09 0.23 0.02 3 1 0.06 -0.08 -0.38 -0.37 0.32 0.42 0.14 -0.12 0.06 4 6 0.07 0.00 0.12 0.09 -0.05 -0.05 -0.08 0.02 -0.05 5 1 0.13 -0.09 -0.01 -0.05 0.06 0.13 -0.03 0.06 -0.06 6 6 -0.01 0.11 -0.03 0.02 0.02 -0.02 0.04 -0.12 0.06 7 1 0.05 0.18 -0.11 -0.13 -0.15 0.16 0.07 -0.03 -0.08 8 1 -0.05 -0.01 -0.09 -0.02 0.27 0.08 0.14 -0.26 0.02 9 6 -0.05 -0.00 -0.05 -0.02 0.01 -0.01 0.07 0.01 0.07 10 1 -0.21 -0.26 -0.21 -0.10 -0.13 -0.08 0.23 -0.11 0.06 11 1 -0.09 -0.10 0.28 -0.05 -0.03 0.17 0.00 0.04 0.08 12 6 0.02 0.05 -0.04 -0.01 0.04 -0.02 -0.03 0.09 -0.11 13 1 0.02 -0.10 0.11 -0.02 -0.02 0.06 -0.08 -0.00 0.04 14 6 0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.05 -0.00 0.03 15 1 0.07 0.17 -0.27 0.02 0.11 -0.15 -0.06 0.33 -0.32 16 1 -0.04 -0.31 0.30 -0.05 -0.17 0.18 -0.04 -0.39 0.53 10 11 12 A A A Frequencies -- 844.1547 872.1570 930.4341 Red. masses -- 1.4778 1.5287 1.3796 Frc consts -- 0.6204 0.6851 0.7037 IR Inten -- 31.2107 5.7286 12.2847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.04 -0.04 -0.02 0.02 0.01 -0.02 2 1 -0.06 0.19 0.15 0.18 0.09 -0.14 0.06 -0.04 -0.08 3 1 0.19 -0.24 -0.11 -0.05 -0.09 0.33 -0.08 0.11 0.08 4 6 -0.05 -0.01 0.00 -0.05 -0.03 -0.02 0.00 0.03 0.02 5 1 -0.18 0.16 0.22 0.10 -0.12 -0.21 0.21 -0.07 -0.22 6 6 0.09 -0.06 -0.09 -0.04 0.09 0.06 0.01 -0.06 0.06 7 1 0.02 -0.31 0.33 -0.03 0.23 -0.23 0.15 0.04 0.00 8 1 -0.14 0.33 0.02 0.02 -0.20 -0.05 -0.04 -0.18 -0.03 9 6 0.10 0.06 -0.03 0.08 0.10 0.02 0.01 -0.02 -0.10 10 1 -0.19 -0.20 -0.21 -0.08 -0.22 -0.17 0.13 -0.21 -0.13 11 1 0.02 -0.04 0.37 0.07 -0.05 0.38 -0.06 0.00 0.00 12 6 -0.03 0.02 0.03 0.02 -0.05 -0.03 -0.02 0.07 -0.02 13 1 -0.12 -0.04 0.17 -0.12 -0.14 0.22 0.04 -0.39 0.40 14 6 -0.04 0.01 0.01 0.02 -0.05 -0.03 -0.04 0.05 0.07 15 1 -0.06 -0.05 0.09 -0.24 0.03 0.19 0.25 -0.27 0.07 16 1 -0.04 0.11 -0.11 0.32 0.22 -0.03 -0.38 0.03 -0.30 13 14 15 A A A Frequencies -- 945.6827 977.0676 1019.1892 Red. masses -- 1.3701 1.4039 1.6292 Frc consts -- 0.7219 0.7897 0.9971 IR Inten -- 10.1121 3.7073 23.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.03 -0.07 -0.03 -0.00 -0.06 -0.05 -0.02 2 1 -0.21 -0.18 0.13 -0.02 0.30 0.14 0.16 0.13 -0.10 3 1 -0.05 0.25 -0.34 0.13 -0.26 0.13 0.10 -0.25 0.19 4 6 0.05 0.01 -0.03 0.08 -0.07 -0.08 -0.01 0.02 0.07 5 1 -0.21 0.10 0.25 -0.31 0.39 0.49 0.18 -0.06 -0.16 6 6 -0.05 -0.07 0.01 -0.00 0.08 0.05 0.07 0.04 -0.08 7 1 -0.19 -0.08 -0.07 -0.09 0.16 -0.20 0.05 -0.07 0.13 8 1 0.05 -0.07 0.03 0.17 -0.07 0.03 0.11 0.31 0.07 9 6 -0.04 0.03 0.03 -0.02 -0.02 -0.01 -0.08 -0.06 0.07 10 1 0.13 -0.10 0.01 0.08 0.00 0.03 0.04 0.25 0.22 11 1 -0.22 0.15 0.01 0.10 -0.06 -0.09 -0.05 0.06 -0.26 12 6 0.02 0.03 -0.06 0.00 0.00 -0.04 0.02 0.08 -0.08 13 1 -0.11 -0.25 0.38 0.09 -0.19 0.09 -0.04 -0.31 0.41 14 6 0.02 -0.07 -0.03 0.00 0.03 0.03 0.02 -0.03 -0.04 15 1 -0.23 0.00 0.20 0.17 -0.12 -0.01 -0.12 -0.12 0.23 16 1 0.29 0.18 -0.01 -0.16 -0.03 -0.09 0.17 -0.01 0.12 16 17 18 A A A Frequencies -- 1039.3060 1040.5469 1048.0916 Red. masses -- 1.3359 1.3513 1.9410 Frc consts -- 0.8502 0.8621 1.2563 IR Inten -- 114.6416 76.8110 6.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.07 0.05 -0.06 -0.10 -0.07 0.03 -0.02 2 1 -0.25 0.19 0.33 -0.25 0.33 0.38 0.27 0.27 -0.18 3 1 -0.23 0.22 0.26 -0.25 0.18 0.42 0.18 -0.22 0.09 4 6 -0.01 0.01 0.01 0.00 0.02 0.04 0.13 0.02 0.05 5 1 -0.04 0.03 0.04 0.04 0.07 0.03 0.31 0.39 0.00 6 6 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.03 -0.11 0.09 7 1 0.03 0.00 0.02 0.05 -0.02 0.05 0.04 -0.03 0.01 8 1 -0.05 -0.03 -0.01 -0.04 0.03 -0.00 -0.15 -0.20 -0.04 9 6 0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.11 0.04 -0.11 10 1 -0.06 -0.01 -0.03 0.02 0.02 0.02 -0.13 -0.06 -0.13 11 1 0.01 -0.01 0.03 -0.09 0.06 -0.06 -0.34 0.18 -0.02 12 6 -0.00 -0.02 0.03 0.00 0.03 -0.01 0.00 -0.00 0.08 13 1 -0.02 0.00 0.02 -0.02 0.06 -0.03 -0.01 0.17 -0.12 14 6 0.01 0.08 -0.10 -0.00 -0.08 0.06 0.00 -0.03 -0.06 15 1 -0.04 -0.35 0.42 -0.04 0.31 -0.31 -0.20 0.05 0.10 16 1 -0.03 -0.34 0.40 0.10 0.27 -0.27 0.18 0.00 0.13 19 20 21 A A A Frequencies -- 1122.3084 1129.0607 1183.8247 Red. masses -- 1.1975 1.2457 1.6923 Frc consts -- 0.8887 0.9356 1.3974 IR Inten -- 1.8664 1.5857 0.5426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.02 -0.02 0.01 0.03 -0.04 0.04 2 1 -0.03 -0.08 0.00 -0.01 -0.05 -0.01 -0.13 -0.24 0.07 3 1 -0.02 0.04 -0.04 0.01 -0.06 0.03 -0.01 -0.01 -0.01 4 6 0.01 -0.04 -0.07 -0.00 -0.02 -0.03 -0.10 -0.02 -0.04 5 1 -0.12 0.01 0.08 -0.13 -0.12 0.05 -0.05 -0.01 -0.05 6 6 -0.00 0.01 0.04 -0.00 0.07 -0.03 0.10 0.00 0.09 7 1 0.61 0.17 0.23 0.36 0.17 0.07 0.10 0.06 -0.03 8 1 -0.40 -0.19 -0.17 0.02 0.10 -0.01 0.77 0.11 0.32 9 6 0.00 -0.04 -0.01 0.03 -0.06 -0.02 -0.06 0.02 -0.13 10 1 -0.31 0.26 0.05 0.58 -0.40 -0.01 -0.24 0.08 -0.13 11 1 0.19 -0.14 -0.05 -0.34 0.24 -0.11 0.06 -0.05 -0.09 12 6 0.00 0.08 0.01 -0.00 0.02 0.09 0.00 0.05 0.05 13 1 -0.06 0.01 0.13 -0.14 0.19 0.01 0.02 0.06 0.00 14 6 -0.00 -0.03 -0.01 -0.02 -0.00 -0.02 -0.01 -0.03 -0.02 15 1 -0.11 0.06 0.02 -0.14 0.05 0.06 -0.13 0.06 0.03 16 1 0.10 0.04 0.03 0.01 0.00 0.03 0.08 0.04 0.01 22 23 24 A A A Frequencies -- 1231.0537 1257.6979 1262.7941 Red. masses -- 1.5009 1.1170 1.1552 Frc consts -- 1.3402 1.0410 1.0853 IR Inten -- 0.9124 33.7831 30.6871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 2 1 0.05 0.09 -0.02 0.01 0.02 0.00 -0.00 0.01 0.01 3 1 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.01 0.02 -0.02 4 6 0.03 0.01 0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.00 5 1 0.04 0.01 0.00 0.03 0.05 -0.01 0.00 0.00 -0.01 6 6 -0.05 0.02 -0.02 -0.00 -0.08 0.02 0.02 0.05 -0.01 7 1 -0.45 -0.16 -0.08 0.03 0.30 -0.55 -0.16 -0.18 0.20 8 1 0.04 -0.17 -0.06 -0.26 0.55 0.16 0.02 -0.27 -0.13 9 6 0.07 -0.11 -0.04 -0.00 -0.03 -0.04 -0.03 -0.02 -0.07 10 1 -0.03 -0.20 -0.11 0.19 0.15 0.12 0.45 0.30 0.26 11 1 0.49 -0.29 -0.32 0.14 -0.20 0.24 0.03 -0.22 0.51 12 6 0.01 0.11 0.09 -0.00 0.03 0.02 -0.01 0.04 0.04 13 1 -0.24 0.21 0.18 -0.04 0.03 0.04 0.30 -0.13 -0.09 14 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 15 1 -0.19 0.10 0.07 -0.04 0.02 0.02 -0.12 0.03 0.03 16 1 0.03 0.02 0.02 0.02 0.01 0.01 0.03 0.01 0.01 25 26 27 A A A Frequencies -- 1279.4291 1284.4705 1302.5540 Red. masses -- 1.2885 1.1555 1.3814 Frc consts -- 1.2427 1.1232 1.3809 IR Inten -- 7.3685 4.0507 14.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.05 -0.01 0.01 -0.01 0.02 -0.01 0.02 2 1 -0.14 -0.28 0.08 0.04 0.08 -0.02 -0.05 -0.10 0.04 3 1 0.02 -0.03 0.03 -0.02 0.02 -0.03 0.01 -0.02 0.03 4 6 -0.08 -0.03 -0.04 0.01 0.01 0.01 -0.02 -0.01 -0.01 5 1 0.35 0.64 -0.16 -0.14 -0.24 0.05 0.21 0.38 -0.07 6 6 0.06 0.04 -0.01 0.02 -0.02 0.01 -0.07 0.03 -0.02 7 1 -0.06 -0.03 -0.01 0.05 0.04 -0.06 -0.07 0.05 -0.09 8 1 -0.28 -0.01 -0.12 -0.10 0.10 0.01 0.05 0.04 0.03 9 6 -0.06 0.04 0.04 -0.01 0.05 0.05 0.14 -0.08 0.01 10 1 0.20 -0.28 -0.04 -0.02 -0.30 -0.12 -0.28 0.21 0.02 11 1 0.19 -0.06 -0.18 0.19 -0.00 -0.24 -0.36 0.24 0.04 12 6 -0.01 -0.01 0.00 -0.02 0.04 0.04 0.02 0.03 0.01 13 1 0.06 -0.02 -0.02 0.69 -0.33 -0.22 0.28 -0.14 -0.07 14 6 0.00 -0.00 -0.00 -0.03 -0.04 -0.03 -0.01 -0.01 -0.01 15 1 0.06 -0.04 -0.02 -0.18 0.06 0.04 -0.36 0.19 0.13 16 1 0.08 0.03 0.03 0.02 0.00 -0.00 -0.31 -0.14 -0.13 28 29 30 A A A Frequencies -- 1331.3181 1340.0483 1348.9890 Red. masses -- 1.3421 1.2668 1.4255 Frc consts -- 1.4015 1.3403 1.5284 IR Inten -- 25.9748 13.2797 3.8399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.03 0.00 -0.05 0.03 0.00 -0.02 0.02 2 1 -0.24 -0.31 0.03 0.32 0.43 -0.05 0.13 0.17 -0.01 3 1 0.16 -0.23 0.27 -0.25 0.35 -0.42 -0.12 0.16 -0.19 4 6 -0.01 0.03 -0.03 -0.05 -0.05 -0.00 -0.05 -0.03 -0.01 5 1 -0.21 -0.32 0.04 0.00 -0.00 -0.00 -0.05 -0.06 -0.00 6 6 0.14 0.02 0.07 0.08 0.03 0.02 0.10 0.06 0.05 7 1 -0.32 -0.06 -0.16 -0.04 -0.01 -0.01 -0.29 -0.02 -0.18 8 1 -0.38 -0.07 -0.14 -0.09 -0.00 -0.04 -0.23 -0.02 -0.08 9 6 -0.03 -0.01 -0.01 -0.05 0.02 0.01 0.07 -0.08 -0.02 10 1 -0.04 0.03 0.01 0.03 -0.04 0.00 -0.17 0.08 -0.01 11 1 -0.13 0.09 -0.06 -0.00 0.01 -0.05 -0.32 0.23 -0.07 12 6 0.03 -0.01 -0.01 0.04 -0.03 -0.02 -0.04 0.04 0.02 13 1 -0.10 0.06 0.04 -0.12 0.06 0.05 0.08 -0.05 -0.02 14 6 0.03 0.00 0.01 0.04 0.00 0.01 -0.06 -0.00 -0.01 15 1 -0.21 0.14 0.10 -0.27 0.18 0.13 0.35 -0.23 -0.17 16 1 -0.25 -0.12 -0.12 -0.32 -0.17 -0.17 0.40 0.21 0.21 31 32 33 A A A Frequencies -- 1790.6758 1798.8282 2660.2731 Red. masses -- 8.8350 8.5580 1.0795 Frc consts -- 16.6914 16.3156 4.5011 IR Inten -- 21.1583 15.4974 21.8251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.05 -0.47 0.26 -0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 0.23 -0.05 0.20 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.22 -0.16 -0.06 0.00 0.00 0.00 4 6 0.00 0.01 -0.00 0.12 0.56 -0.26 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.21 0.01 -0.17 -0.01 0.01 -0.01 6 6 -0.01 0.00 0.00 -0.04 -0.06 0.01 0.03 -0.02 -0.05 7 1 -0.00 0.02 0.02 -0.14 -0.02 0.01 -0.19 0.43 0.23 8 1 -0.00 -0.00 0.00 -0.13 -0.10 -0.12 -0.15 -0.22 0.50 9 6 -0.05 0.03 0.03 0.01 0.00 -0.00 -0.02 -0.04 0.02 10 1 0.01 0.09 -0.00 -0.00 0.00 0.00 0.13 0.20 -0.45 11 1 0.07 -0.06 0.00 0.02 -0.02 0.02 0.20 0.29 0.12 12 6 0.63 -0.09 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 0.09 0.21 0.18 0.00 -0.00 -0.01 -0.02 -0.03 -0.02 14 6 -0.55 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.13 -0.22 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.20 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 2667.3594 2721.0186 2723.9740 Red. masses -- 1.0838 1.0787 1.0740 Frc consts -- 4.5432 4.7057 4.6954 IR Inten -- 57.4538 17.5350 31.3622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.06 -0.01 -0.04 -0.01 -0.00 -0.00 2 1 -0.00 -0.00 -0.00 0.36 -0.22 0.41 0.05 -0.03 0.05 3 1 -0.00 -0.00 -0.00 0.39 0.36 0.06 0.05 0.05 0.01 4 6 0.00 -0.00 -0.00 0.02 -0.02 0.03 0.00 -0.00 0.00 5 1 -0.02 0.01 -0.02 -0.39 0.16 -0.39 -0.05 0.02 -0.05 6 6 0.02 -0.02 -0.04 0.00 0.01 -0.00 0.00 0.00 0.00 7 1 -0.19 0.41 0.23 0.03 -0.07 -0.04 0.03 -0.06 -0.03 8 1 -0.10 -0.15 0.33 -0.02 -0.02 0.06 -0.01 -0.01 0.04 9 6 0.03 0.05 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 10 1 -0.13 -0.20 0.48 -0.01 -0.02 0.05 0.05 0.09 -0.17 11 1 -0.29 -0.43 -0.17 0.02 0.03 0.01 -0.10 -0.14 -0.04 12 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 13 1 0.03 0.03 0.03 -0.05 -0.06 -0.05 0.33 0.38 0.35 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.05 0.04 15 1 -0.00 -0.00 -0.00 0.04 0.03 0.03 -0.32 -0.30 -0.28 16 1 -0.00 0.00 0.00 -0.03 0.03 0.03 0.30 -0.33 -0.25 37 38 39 A A A Frequencies -- 2734.1292 2736.8621 2747.1329 Red. masses -- 1.0509 1.0595 1.0846 Frc consts -- 4.6286 4.6759 4.8227 IR Inten -- 19.2734 30.0117 97.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 -0.01 -0.03 2 1 -0.04 0.03 -0.05 -0.06 0.04 -0.07 0.23 -0.15 0.26 3 1 -0.08 -0.08 -0.01 -0.09 -0.09 -0.01 0.29 0.27 0.04 4 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.02 -0.04 5 1 -0.05 0.02 -0.05 -0.04 0.02 -0.04 0.55 -0.23 0.55 6 6 -0.00 0.04 -0.01 -0.00 0.03 -0.02 -0.00 0.01 -0.01 7 1 0.22 -0.44 -0.28 0.14 -0.28 -0.18 0.04 -0.09 -0.06 8 1 -0.16 -0.18 0.49 -0.13 -0.15 0.41 -0.05 -0.06 0.14 9 6 0.01 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.00 10 1 0.09 0.13 -0.25 -0.14 -0.22 0.44 -0.01 -0.01 0.03 11 1 -0.23 -0.33 -0.11 0.26 0.38 0.11 0.00 0.00 0.00 12 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.04 0.05 0.04 -0.10 -0.11 -0.10 -0.01 -0.01 -0.01 14 6 -0.00 -0.02 -0.02 0.00 0.02 0.02 -0.00 0.00 0.00 15 1 0.14 0.14 0.13 -0.16 -0.15 -0.13 0.00 0.00 0.00 16 1 -0.12 0.13 0.10 0.14 -0.15 -0.12 0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 2753.1567 2790.8817 2794.5056 Red. masses -- 1.0824 1.0552 1.0551 Frc consts -- 4.8339 4.8425 4.8544 IR Inten -- 107.7175 96.2335 105.6563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.06 0.03 -0.00 -0.01 0.00 2 1 -0.00 0.00 -0.00 -0.45 0.22 -0.47 -0.05 0.03 -0.06 3 1 0.01 0.01 0.00 0.53 0.45 0.11 0.07 0.06 0.01 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 8 1 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.01 9 6 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.07 -0.11 0.22 -0.00 -0.00 0.00 0.01 0.01 -0.02 11 1 0.19 0.28 0.09 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 12 6 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.41 0.47 0.43 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 14 6 0.00 -0.03 -0.03 -0.01 0.00 -0.00 0.06 -0.00 0.00 15 1 0.19 0.16 0.15 0.05 0.05 0.05 -0.40 -0.43 -0.39 16 1 -0.22 0.24 0.19 0.05 -0.06 -0.05 -0.37 0.46 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 246.91774 918.718071049.56326 X 0.99998 0.00403 0.00477 Y -0.00405 0.99998 0.00498 Z -0.00475 -0.00500 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35078 0.09428 0.08252 Rotational constants (GHZ): 7.30908 1.96441 1.71952 Zero-point vibrational energy 344167.2 (Joules/Mol) 82.25793 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.19 83.68 128.44 347.30 447.88 (Kelvin) 607.07 750.68 794.64 876.71 1214.55 1254.84 1338.69 1360.63 1405.78 1466.39 1495.33 1497.11 1507.97 1614.75 1624.47 1703.26 1771.21 1809.55 1816.88 1840.81 1848.07 1874.08 1915.47 1928.03 1940.89 2576.38 2588.11 3827.54 3837.74 3914.94 3919.19 3933.80 3937.73 3952.51 3961.18 4015.46 4020.67 Zero-point correction= 0.131086 (Hartree/Particle) Thermal correction to Energy= 0.138683 Thermal correction to Enthalpy= 0.139627 Thermal correction to Gibbs Free Energy= 0.098079 Sum of electronic and zero-point Energies= 0.162513 Sum of electronic and thermal Energies= 0.170109 Sum of electronic and thermal Enthalpies= 0.171053 Sum of electronic and thermal Free Energies= 0.129506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.025 26.020 87.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.968 Vibrational 85.247 20.058 21.348 Vibration 1 0.593 1.985 6.125 Vibration 2 0.596 1.974 4.519 Vibration 3 0.602 1.957 3.676 Vibration 4 0.658 1.777 1.793 Vibration 5 0.700 1.652 1.355 Vibration 6 0.784 1.423 0.885 Vibration 7 0.877 1.202 0.606 Vibration 8 0.908 1.135 0.539 Vibration 9 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.770435D-45 -45.113264 -103.877129 Total V=0 0.152131D+16 15.182218 34.958348 Vib (Bot) 0.150912D-57 -57.821277 -133.138410 Vib (Bot) 1 0.801193D+01 0.903737 2.080932 Vib (Bot) 2 0.355111D+01 0.550364 1.267260 Vib (Bot) 3 0.230352D+01 0.362392 0.834437 Vib (Bot) 4 0.811806D+00 -0.090548 -0.208494 Vib (Bot) 5 0.606990D+00 -0.216819 -0.499243 Vib (Bot) 6 0.415539D+00 -0.381388 -0.878178 Vib (Bot) 7 0.308876D+00 -0.510216 -1.174815 Vib (Bot) 8 0.283512D+00 -0.547429 -1.260502 Vib (Bot) 9 0.242693D+00 -0.614943 -1.415958 Vib (V=0) 0.297992D+03 2.474204 5.697066 Vib (V=0) 1 0.852752D+01 0.930823 2.143298 Vib (V=0) 2 0.408614D+01 0.611313 1.407600 Vib (V=0) 3 0.285716D+01 0.455934 1.049828 Vib (V=0) 4 0.145343D+01 0.162394 0.373926 Vib (V=0) 5 0.128641D+01 0.109379 0.251853 Vib (V=0) 6 0.115013D+01 0.060748 0.139878 Vib (V=0) 7 0.108771D+01 0.036514 0.084076 Vib (V=0) 8 0.107479D+01 0.031322 0.072122 Vib (V=0) 9 0.105579D+01 0.023577 0.054287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.174670D+06 5.242217 12.070651 hexadiene gauche6 pm6 IR Spectrum 22222222 22 11 11111111 1 111 1111 77777777 66 77 33332222 2 111 0000 999 88 6 5 5 4 3 2 99543322 66 99 44308765 3 822 4431 743 74 0 5 2 2 1 4 8 52 51377441 70 91 90134938 1 492 8199 760 24 9 2 2 2 1 1 9 86 XXXXXXXX XX XX XXXXXXXX X XXX XXXX XXX XX X X X X X X X XX XXXXXXXX XX XX XXX XX XXX XX X X XXXXXXXX XX XX XX XX XXX X XXXXX X XX X X XX XXX X XXXXX X X X XX XX X XXXX X X XX XXXX X XX XXXX X XX XXXX X XX XXXX X XX XXXX XX XXXX XX XXXX XX XXXX X XXXX X XXXX X XXXX X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004686 -0.000000143 -0.000012487 2 1 0.000000295 -0.000000805 0.000008910 3 1 0.000001577 0.000000780 0.000004188 4 6 -0.000026003 -0.000011783 -0.000020731 5 1 0.000001369 -0.000002851 0.000011698 6 6 0.000029731 0.000004397 0.000019406 7 1 0.000002155 0.000005693 -0.000003696 8 1 -0.000000433 0.000000018 -0.000007253 9 6 -0.000011055 0.000023909 -0.000006089 10 1 -0.000001339 -0.000013847 0.000004530 11 1 0.000012059 0.000005403 -0.000010981 12 6 -0.000045728 -0.000009972 -0.000028535 13 1 0.000000724 0.000001966 0.000000285 14 6 0.000034826 -0.000005663 0.000033109 15 1 0.000004270 0.000004592 0.000002954 16 1 0.000002238 -0.000001694 0.000004693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045728 RMS 0.000014232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sun Oct 4 18:59:34 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000058026 RMS 0.000009310 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00016 0.00044 0.00309 0.01992 0.02007 Eigenvalues --- 0.02153 0.02226 0.03326 0.03338 0.03730 Eigenvalues --- 0.04013 0.04553 0.04579 0.07486 0.08150 Eigenvalues --- 0.08576 0.08577 0.10158 0.10535 0.10608 Eigenvalues --- 0.10985 0.11275 0.11283 0.14244 0.14552 Eigenvalues --- 0.17022 0.20157 0.25284 0.25336 0.26855 Eigenvalues --- 0.26935 0.27132 0.27483 0.27646 0.28158 Eigenvalues --- 0.28246 0.28368 0.35497 0.41575 0.46243 Eigenvalues --- 0.78810 0.78935 Angle between quadratic step and forces= 80.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048477 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.06D-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 2.04100 0.00000 0.00000 0.00002 0.00002 2.04102 R2 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04075 R3 2.51558 0.00000 0.00000 -0.00000 -0.00000 2.51557 R4 2.06782 -0.00001 0.00000 -0.00003 -0.00003 2.06779 R5 2.83594 0.00003 0.00000 0.00009 0.00009 2.83603 R6 2.10228 0.00001 0.00000 0.00002 0.00002 2.10230 R7 2.10069 -0.00000 0.00000 -0.00002 -0.00002 2.10067 R8 2.90161 -0.00001 0.00000 -0.00006 -0.00006 2.90155 R9 2.10085 0.00001 0.00000 0.00007 0.00007 2.10092 R10 2.09642 0.00001 0.00000 0.00004 0.00004 2.09647 R11 2.83582 0.00001 0.00000 0.00002 0.00002 2.83583 R12 2.06494 -0.00000 0.00000 -0.00002 -0.00002 2.06493 R13 2.51630 0.00006 0.00000 0.00008 0.00008 2.51638 R14 2.03950 0.00000 0.00000 0.00001 0.00001 2.03951 R15 2.04032 0.00000 0.00000 0.00001 0.00001 2.04033 A1 1.96944 -0.00000 0.00000 -0.00001 -0.00001 1.96944 A2 2.16628 -0.00000 0.00000 -0.00001 -0.00001 2.16628 A3 2.14746 0.00000 0.00000 0.00002 0.00002 2.14747 A4 2.10512 -0.00000 0.00000 0.00001 0.00001 2.10513 A5 2.20367 0.00000 0.00000 -0.00001 -0.00001 2.20366 A6 1.97429 0.00000 0.00000 -0.00000 -0.00000 1.97429 A7 1.88615 -0.00000 0.00000 -0.00001 -0.00001 1.88614 A8 1.90370 -0.00000 0.00000 -0.00002 -0.00002 1.90368 A9 2.02480 0.00000 0.00000 0.00002 0.00002 2.02482 A10 1.83950 -0.00000 0.00000 -0.00008 -0.00008 1.83942 A11 1.89966 -0.00000 0.00000 0.00001 0.00001 1.89968 A12 1.90111 0.00000 0.00000 0.00007 0.00007 1.90118 A13 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A14 1.90353 -0.00001 0.00000 -0.00000 -0.00000 1.90353 A15 1.96369 0.00001 0.00000 0.00011 0.00011 1.96380 A16 1.83713 0.00000 0.00000 -0.00001 -0.00001 1.83711 A17 1.90085 -0.00001 0.00000 -0.00019 -0.00019 1.90066 A18 1.93376 0.00001 0.00000 0.00009 0.00009 1.93384 A19 2.00218 -0.00000 0.00000 0.00003 0.00003 2.00221 A20 2.15678 0.00000 0.00000 -0.00003 -0.00003 2.15676 A21 2.12413 -0.00000 0.00000 -0.00001 -0.00001 2.12413 A22 2.16509 0.00000 0.00000 0.00001 0.00001 2.16510 A23 2.14909 0.00000 0.00000 0.00001 0.00001 2.14910 A24 1.96901 -0.00000 0.00000 -0.00002 -0.00002 1.96899 D1 3.14142 0.00001 0.00000 0.00032 0.00032 -3.14145 D2 0.01664 0.00000 0.00000 0.00008 0.00008 0.01672 D3 -0.00286 -0.00000 0.00000 0.00013 0.00013 -0.00273 D4 -3.12763 -0.00001 0.00000 -0.00012 -0.00012 -3.12775 D5 1.87797 0.00000 0.00000 0.00016 0.00016 1.87812 D6 -2.41386 -0.00000 0.00000 0.00004 0.00004 -2.41381 D7 -0.25997 0.00000 0.00000 0.00013 0.00013 -0.25984 D8 -1.24789 -0.00000 0.00000 -0.00007 -0.00007 -1.24796 D9 0.74347 -0.00001 0.00000 -0.00018 -0.00018 0.74329 D10 2.89736 -0.00000 0.00000 -0.00009 -0.00009 2.89726 D11 0.89720 -0.00000 0.00000 -0.00012 -0.00012 0.89708 D12 2.90425 -0.00000 0.00000 -0.00014 -0.00014 2.90411 D13 -1.22596 0.00001 0.00000 0.00004 0.00004 -1.22591 D14 -1.23360 -0.00000 0.00000 -0.00013 -0.00013 -1.23373 D15 0.77344 -0.00000 0.00000 -0.00015 -0.00015 0.77330 D16 2.92642 0.00000 0.00000 0.00003 0.00003 2.92646 D17 3.05243 -0.00000 0.00000 -0.00008 -0.00008 3.05235 D18 -1.22371 -0.00000 0.00000 -0.00010 -0.00010 -1.22380 D19 0.92928 0.00001 0.00000 0.00008 0.00008 0.92936 D20 0.62443 -0.00000 0.00000 -0.00091 -0.00091 0.62352 D21 -2.53136 -0.00000 0.00000 -0.00099 -0.00099 -2.53234 D22 -1.50999 -0.00000 0.00000 -0.00084 -0.00084 -1.51084 D23 1.61741 -0.00000 0.00000 -0.00092 -0.00092 1.61648 D24 2.76044 0.00000 0.00000 -0.00077 -0.00077 2.75968 D25 -0.39534 0.00000 0.00000 -0.00085 -0.00085 -0.39619 D26 0.01697 0.00000 0.00000 0.00022 0.00022 0.01718 D27 -3.12440 0.00000 0.00000 0.00015 0.00015 -3.12425 D28 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 D29 0.00204 0.00000 0.00000 0.00007 0.00007 0.00211 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.397410D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3312 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0942 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5008 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1125 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1116 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5354 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1118 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1094 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5007 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0927 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8403 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1185 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.041 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6152 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.2606 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.1183 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.0679 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.0135 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.3907 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.8435 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9298 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.0488 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.064 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.5173 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.2589 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8999 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.8009 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.7184 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.573 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.7034 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0512 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1341 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8147 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9916 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.958 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1564 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2068 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 107.6086 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -138.3013 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -14.8876 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -71.5028 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 42.5874 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 166.001 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 51.3988 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 166.3932 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.2397 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -70.6878 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 44.3065 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.6737 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 174.8869 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -70.1187 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 53.2484 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 35.725 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -145.0926 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -86.5646 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 92.6178 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 158.1178 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -22.6999 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9846 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.0063 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8885 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 18:59:34 2020, MaxMem= 8126464000 cpu: 0.3 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 0.288578D+00 0.733492D+00 0.244667D+01 x 0.187709D-01 0.477108D-01 0.159146D+00 y 0.164064D+00 0.417009D+00 0.139099D+01 z -0.236660D+00 -0.601530D+00 -0.200649D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.456716D+02 0.676783D+01 0.753022D+01 aniso 0.276943D+02 0.410388D+01 0.456618D+01 xx 0.482861D+02 0.715527D+01 0.796131D+01 yx 0.690781D+01 0.102363D+01 0.113894D+01 yy 0.450726D+02 0.667908D+01 0.743147D+01 zx 0.137013D+02 0.203032D+01 0.225904D+01 zy -0.381924D+01 -0.565953D+00 -0.629708D+00 zz 0.436559D+02 0.646913D+01 0.719788D+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) 0.150354D+02 0.129894D+00 0.482088D-01 _|_(z) 0.501179D+01 0.432979D-01 0.160696D-01 x -0.129373D+03 -0.111769D+01 -0.414818D+00 y -0.372452D+02 -0.321769D+00 -0.119421D+00 z 0.751768D+02 0.649469D+00 0.241044D+00 || 0.308391D+02 0.266426D+00 0.988813D-01 xxx -0.343541D+02 -0.296792D+00 -0.110152D+00 xxy -0.232652D+02 -0.200993D+00 -0.745967D-01 yxy -0.154809D+02 -0.133743D+00 -0.496373D-01 yyy 0.665088D+01 0.574584D-01 0.213251D-01 xxz -0.128671D+02 -0.111162D+00 -0.412566D-01 yxz -0.391645D+01 -0.338351D-01 -0.125576D-01 yyz -0.657768D+01 -0.568260D-01 -0.210904D-01 zxz 0.671048D+01 0.579733D-01 0.215162D-01 zyz 0.419927D+01 0.362784D-01 0.134644D-01 zzz 0.445037D+02 0.384477D+00 0.142695D+00 ---------------------------------------------------------------------- Dipole orientation: 6 -4.09182465 1.56657742 -1.21436296 1 -2.59582764 2.37916872 -2.34014663 1 -5.91946140 2.37851335 -1.62079451 6 -3.74599651 -0.24703033 0.49425032 1 -5.34252171 -0.99256608 1.57644939 6 -1.27230694 -1.44723067 1.18916900 1 -0.72543241 -0.75574000 3.09766379 1 -1.55072354 -3.51817742 1.40498195 6 0.92834433 -0.97940553 -0.64321431 1 1.12623797 1.07773816 -1.02081209 1 2.72218647 -1.54557325 0.28229688 6 0.59519163 -2.33867796 -3.10963675 1 -1.35549782 -2.44933429 -3.77788829 6 2.50192519 -3.31886626 -4.42697632 1 4.45225497 -3.25332938 -3.83411912 1 2.24999359 -4.26898303 -6.21491014 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.288578D+00 0.733492D+00 0.244667D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.288578D+00 0.733492D+00 0.244667D+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 0.456716D+02 0.676783D+01 0.753022D+01 aniso 0.276943D+02 0.410388D+01 0.456618D+01 xx 0.497736D+02 0.737568D+01 0.820655D+01 yx -0.131463D+02 -0.194808D+01 -0.216754D+01 yy 0.404972D+02 0.600106D+01 0.667708D+01 zx -0.716396D+01 -0.106159D+01 -0.118118D+01 zy -0.302247D+01 -0.447883D+00 -0.498337D+00 zz 0.467439D+02 0.692674D+01 0.770703D+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) -0.182484D+02 -0.157652D+00 -0.585108D-01 _|_(z) -0.608279D+01 -0.525505D-01 -0.195036D-01 x -0.123426D+03 -0.106630D+01 -0.395748D+00 y -0.147376D+02 -0.127321D+00 -0.472540D-01 z -0.912418D+02 -0.788258D+00 -0.292554D+00 || 0.308391D+02 0.266426D+00 0.988813D-01 xxx -0.350953D+02 -0.303196D+00 -0.112528D+00 xxy 0.248033D+02 0.214281D+00 0.795284D-01 yxy -0.998458D+01 -0.862590D-01 -0.320142D-01 yyy -0.833516D+01 -0.720093D-01 -0.267255D-01 xxz -0.582985D+01 -0.503654D-01 -0.186926D-01 yxz 0.122727D+02 0.106027D+00 0.393508D-01 yyz -0.118813D+02 -0.102645D+00 -0.380958D-01 zxz 0.393791D+01 0.340205D-01 0.126264D-01 zyz -0.213807D+02 -0.184712D+00 -0.685542D-01 zzz -0.127028D+02 -0.109742D+00 -0.407297D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-131-4-20\Freq\RPM6\ZDO\C6H10\SMF115\04-Oct-2020\0\\#P Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\hexadiene gau che6 pm6\\0,1\C,-2.1852229038,-1.0031270439,-0.0851498905\H,-1.4254293 734,-1.7115468262,0.2104345508\H,-3.155378393,-1.4591089864,-0.2159501 664\C,-1.9633313811,0.2964800517,-0.2691126326\H,-2.7769777316,0.96368 54511,-0.5694165335\C,-0.6463387216,1.0012812372,-0.1244605496\H,-0.28 44910069,1.2686347919,-1.1419072203\H,-0.8081658081,1.9704845465,0.395 3451903\C,0.4574463111,0.2227473615,0.6057470414\H,0.5710443397,-0.788 2561549,0.1575325154\H,1.4302696793,0.7282991286,0.436177994\C,0.18204 81946,0.0758635712,2.0735784061\H,-0.872004194,-0.0560491408,2.3297279 917\C,1.1328198083,0.0856210288,3.0057901096\H,2.1836020529,0.21449127 92,2.7959214717\H,0.9280554876,-0.0360779457,4.0588766718\\Version=ES6 4L-G16RevC.01\State=1-A\HF=0.0314265\RMSD=6.617e-10\RMSF=1.423e-05\Zer oPoint=0.1310863\Thermal=0.1386828\ETot=0.1701093\HTot=0.1710535\GTot= 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TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 4 18:59:34 2020.